Entering Link 1 = C:\G09W\l1.exe PID= 2880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\endo_ts_6.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- endo ts 6 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08434 0.74927 -0.8024 C 1.42035 -0.47576 -0.37071 C 0.49515 -1.36662 0.01662 C -0.71002 -0.66262 0.91268 C -1.25515 0.44803 0.00776 C -0.1254 1.00839 -1.32082 H 1.8805 1.44861 -1.11084 H 2.27606 -0.99472 -0.83592 H 0.81221 -2.34719 0.41113 H -1.46078 -1.48308 0.9975 H -0.52092 -0.26978 1.94028 H -1.93387 1.11242 0.59248 H -1.84921 0.01098 -0.83017 H -0.34876 2.01671 -1.70964 C -0.58685 -1.45784 -1.48597 C -1.03965 -0.45578 -2.23585 C -0.62598 -0.65403 -3.64395 O 0.12364 -1.8813 -3.66199 C 0.16936 -2.41399 -2.32694 O 0.7123 -3.431 -1.96611 O -0.86809 0.06612 -4.58312 H -0.74999 -1.56053 -0.40299 H -1.63276 0.39315 -1.86497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1037 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3415 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.6586 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1035 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.3282 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5328 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1153 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1163 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.8318 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1153 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1163 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1035 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.331 calculate D2E/DX2 analytically ! ! R17 R(15,19) 1.481 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.1 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4809 calculate D2E/DX2 analytically ! ! R20 R(16,23) 1.1 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4382 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.208 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4381 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1984 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.8448 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2042 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 110.132 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.0391 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.6804 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 130.7147 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 113.1291 calculate D2E/DX2 analytically ! ! A11 A(4,3,22) 63.3501 calculate D2E/DX2 analytically ! ! A12 A(9,3,22) 104.6302 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 104.3011 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 102.5887 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 121.5759 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.7865 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.4089 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 107.6315 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 115.499 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.7876 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.4097 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 124.9823 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 84.4655 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 107.6322 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.5214 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.6835 calculate D2E/DX2 analytically ! ! A27 A(5,6,14) 114.2195 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 109.8682 calculate D2E/DX2 analytically ! ! A29 A(16,15,22) 125.0658 calculate D2E/DX2 analytically ! ! A30 A(19,15,22) 125.0659 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 109.8697 calculate D2E/DX2 analytically ! ! A32 A(15,16,23) 125.0651 calculate D2E/DX2 analytically ! ! A33 A(17,16,23) 125.0652 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 105.7687 calculate D2E/DX2 analytically ! ! A35 A(16,17,21) 127.1157 calculate D2E/DX2 analytically ! ! A36 A(18,17,21) 127.1157 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 108.724 calculate D2E/DX2 analytically ! ! A38 A(15,19,18) 105.7694 calculate D2E/DX2 analytically ! ! A39 A(15,19,20) 127.1153 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 127.1153 calculate D2E/DX2 analytically ! ! A41 A(3,22,15) 99.1125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.1662 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.9297 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -35.9041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 55.303 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -177.0861 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -147.8891 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -20.2782 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -41.1601 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.0897 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,22) 31.9799 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 171.8781 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 35.9484 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,22) -114.9819 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 56.2485 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 170.76 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -69.1378 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -164.8308 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -50.3194 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,11) 69.7829 calculate D2E/DX2 analytically ! ! D21 D(22,3,4,5) -69.498 calculate D2E/DX2 analytically ! ! D22 D(22,3,4,10) 45.0135 calculate D2E/DX2 analytically ! ! D23 D(22,3,4,11) 165.1157 calculate D2E/DX2 analytically ! ! D24 D(2,3,22,15) 42.4935 calculate D2E/DX2 analytically ! ! D25 D(4,3,22,15) 139.5022 calculate D2E/DX2 analytically ! ! D26 D(9,3,22,15) -111.6402 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -21.0111 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) -168.8607 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,13) 72.6272 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -130.3248 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,12) 81.8256 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,13) -36.6865 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 111.1651 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,12) -36.6845 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,13) -155.1966 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -27.4128 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) -158.4186 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 114.9153 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -16.0904 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) -137.4091 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,14) 91.5851 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 0.0023 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,23) -179.9977 calculate D2E/DX2 analytically ! ! D44 D(22,15,16,17) -179.9977 calculate D2E/DX2 analytically ! ! D45 D(22,15,16,23) 0.0022 calculate D2E/DX2 analytically ! ! D46 D(16,15,19,18) -0.0015 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,20) 179.9986 calculate D2E/DX2 analytically ! ! D48 D(22,15,19,18) 179.9986 calculate D2E/DX2 analytically ! ! D49 D(22,15,19,20) -0.0014 calculate D2E/DX2 analytically ! ! D50 D(16,15,22,3) -111.4872 calculate D2E/DX2 analytically ! ! D51 D(19,15,22,3) 68.5128 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.0022 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,21) 179.9978 calculate D2E/DX2 analytically ! ! D54 D(23,16,17,18) 179.9978 calculate D2E/DX2 analytically ! ! D55 D(23,16,17,21) -0.0022 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.0013 calculate D2E/DX2 analytically ! ! D57 D(21,17,18,19) -179.9988 calculate D2E/DX2 analytically ! ! D58 D(17,18,19,15) 0.0 calculate D2E/DX2 analytically ! ! D59 D(17,18,19,20) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 134 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084337 0.749272 -0.802398 2 6 0 1.420348 -0.475758 -0.370706 3 6 0 0.495146 -1.366617 0.016617 4 6 0 -0.710016 -0.662618 0.912675 5 6 0 -1.255147 0.448028 0.007756 6 6 0 -0.125401 1.008387 -1.320824 7 1 0 1.880502 1.448613 -1.110838 8 1 0 2.276058 -0.994718 -0.835917 9 1 0 0.812210 -2.347189 0.411129 10 1 0 -1.460776 -1.483082 0.997499 11 1 0 -0.520923 -0.269780 1.940276 12 1 0 -1.933872 1.112421 0.592481 13 1 0 -1.849213 0.010980 -0.830173 14 1 0 -0.348759 2.016711 -1.709644 15 6 0 -0.586851 -1.457842 -1.485969 16 6 0 -1.039650 -0.455777 -2.235853 17 6 0 -0.625976 -0.654030 -3.643955 18 8 0 0.123638 -1.881296 -3.661994 19 6 0 0.169364 -2.413993 -2.326938 20 8 0 0.712296 -3.430996 -1.966112 21 8 0 -0.868089 0.066118 -4.583120 22 1 0 -0.749992 -1.560527 -0.402992 23 1 0 -1.632756 0.393148 -1.864971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.344125 1.341510 0.000000 4 C 2.855628 2.494080 1.658599 0.000000 5 C 2.494049 2.855676 2.521219 1.532834 0.000000 6 C 1.341407 2.344089 2.795439 2.850009 1.831790 7 H 1.103672 2.112520 3.334050 3.906749 3.476308 8 H 2.112540 1.103622 2.009172 3.476277 3.906752 9 H 3.336881 2.117393 1.103490 2.325188 3.499987 10 H 3.834141 3.344781 2.191193 1.115346 2.179693 11 H 3.337302 3.025161 2.436373 1.116262 2.188371 12 H 3.344720 3.834167 3.518150 2.179704 1.115343 13 H 3.025155 3.337372 2.847955 2.188384 1.116266 14 H 2.117372 3.336900 3.890896 3.766413 2.496351 15 C 2.851577 2.497428 1.853862 2.530029 2.512006 16 C 2.831652 3.087193 2.873822 3.172486 2.428391 17 C 3.601232 3.864373 3.894160 4.557413 3.865925 18 O 4.002515 3.806517 3.732974 4.807053 4.560029 19 C 3.628725 3.024659 2.587544 3.786253 3.958686 20 O 4.355145 3.432214 2.870545 4.239611 4.776381 21 O 4.309586 4.824418 5.006868 5.546153 4.622966 22 H 2.976485 2.426550 1.328173 1.593367 2.111443 23 H 2.939129 3.508457 3.341424 3.111496 1.911206 6 7 8 9 10 6 C 0.000000 7 H 2.064350 0.000000 8 H 3.164581 2.490364 0.000000 9 H 3.890844 4.226789 2.350990 0.000000 10 H 3.655854 4.919762 4.190924 2.501394 0.000000 11 H 3.524901 4.246059 4.006980 2.903646 1.801181 12 H 2.634792 4.190916 4.919743 4.420719 2.669175 13 H 2.051119 4.007036 4.246095 3.766293 2.392382 14 H 1.103534 2.377165 4.089227 4.988903 4.562210 15 C 2.514457 3.830931 2.972087 2.519383 2.632869 16 C 1.953690 3.663284 3.639258 3.743439 3.418664 17 C 2.900197 4.137659 4.052523 4.623729 4.788247 18 O 3.727381 4.547886 3.661373 4.157105 4.937592 19 C 3.579363 4.396205 2.945445 2.813312 3.817831 20 O 4.563579 5.089871 3.107756 2.614555 4.159279 21 O 3.475922 4.639266 5.005254 5.795687 5.821908 22 H 2.798545 4.058999 3.108785 1.929276 1.572446 23 H 1.716605 3.745091 4.273634 4.320640 3.426886 11 12 13 14 15 11 H 0.000000 12 H 2.392375 0.000000 13 H 3.085218 1.801190 0.000000 14 H 4.310406 2.937704 2.654767 0.000000 15 C 3.626981 3.569408 2.044766 3.489877 0.000000 16 C 4.212330 3.355346 1.687954 2.620577 1.330972 17 C 5.598421 4.772665 3.139413 3.309270 2.303160 18 O 5.864970 5.594305 3.935996 4.385122 2.327916 19 C 4.825273 5.038075 3.492199 4.503404 1.480984 20 O 5.174358 5.847328 4.438342 5.555999 2.410737 21 O 6.541258 5.386789 3.879466 3.511607 3.463220 22 H 2.685034 3.088234 1.964791 3.829486 1.100000 23 H 4.019397 2.578196 1.124150 2.075749 2.159566 16 17 18 19 20 16 C 0.000000 17 C 1.480939 0.000000 18 O 2.327923 1.438203 0.000000 19 C 2.303176 2.337641 1.438135 0.000000 20 O 3.463236 3.509653 2.371519 1.208001 0.000000 21 O 2.410700 1.208000 2.371586 3.509646 4.645014 22 H 2.159573 3.367634 3.389280 2.296778 2.842584 23 H 1.100000 2.296730 3.389293 3.367653 4.487045 21 22 23 21 O 0.000000 22 H 4.487025 0.000000 23 H 2.842534 2.594899 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268001 -0.778226 1.514432 2 6 0 1.354831 0.552742 1.369716 3 6 0 1.436227 1.127961 0.160524 4 6 0 2.438615 0.289897 -0.861149 5 6 0 1.856610 -1.127967 -0.883797 6 6 0 0.789199 -1.565068 0.539239 7 1 0 1.203014 -1.206327 2.529616 8 1 0 0.801802 1.207241 2.065252 9 1 0 1.554840 2.222308 0.082898 10 1 0 2.257309 0.788171 -1.842397 11 1 0 3.542412 0.255037 -0.698487 12 1 0 2.572789 -1.822170 -1.382956 13 1 0 0.904334 -1.148621 -1.465856 14 1 0 0.687976 -2.650164 0.712755 15 6 0 -0.078708 0.459597 -0.673183 16 6 0 -0.538225 -0.789517 -0.666319 17 6 0 -1.925751 -0.812571 -0.149191 18 8 0 -2.252468 0.554729 0.154411 19 6 0 -1.118711 1.381309 -0.161174 20 8 0 -1.032515 2.579582 -0.034772 21 8 0 -2.636179 -1.779759 -0.010968 22 1 0 0.924076 0.762237 -1.009088 23 1 0 0.028210 -1.673075 -0.995676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527593 0.8510336 0.6419243 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6917025529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.306942878552 A.U. after 18 cycles Convg = 0.4214D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=9.90D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.91D-03 Max=3.20D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.98D-04 Max=9.24D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.51D-04 Max=2.42D-03 LinEq1: Iter= 4 NonCon= 69 RMS=4.11D-05 Max=6.11D-04 LinEq1: Iter= 5 NonCon= 60 RMS=1.03D-05 Max=1.52D-04 LinEq1: Iter= 6 NonCon= 19 RMS=2.60D-06 Max=2.88D-05 LinEq1: Iter= 7 NonCon= 0 RMS=6.53D-07 Max=8.42D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.60650 -1.48113 -1.45848 -1.38899 -1.26536 Alpha occ. eigenvalues -- -1.22255 -1.16179 -0.97081 -0.90493 -0.89502 Alpha occ. eigenvalues -- -0.82613 -0.80931 -0.70213 -0.67396 -0.66535 Alpha occ. eigenvalues -- -0.64295 -0.62859 -0.60213 -0.60053 -0.57730 Alpha occ. eigenvalues -- -0.55924 -0.54970 -0.52703 -0.51450 -0.51142 Alpha occ. eigenvalues -- -0.48455 -0.46603 -0.45834 -0.45029 -0.42944 Alpha occ. eigenvalues -- -0.42361 -0.41132 -0.36162 -0.34508 Alpha virt. eigenvalues -- -0.03434 -0.01348 0.02252 0.04933 0.05010 Alpha virt. eigenvalues -- 0.05789 0.07095 0.08306 0.08610 0.10057 Alpha virt. eigenvalues -- 0.11699 0.12097 0.12412 0.13137 0.13420 Alpha virt. eigenvalues -- 0.13852 0.14465 0.14916 0.15132 0.15417 Alpha virt. eigenvalues -- 0.15484 0.15820 0.17394 0.18455 0.18881 Alpha virt. eigenvalues -- 0.18934 0.22020 0.22679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121688 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180177 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.070019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178680 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855295 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.907964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885663 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.893887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855674 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.349042 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.173215 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.645458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.266471 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.635423 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263889 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.241065 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.718149 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.763361 Mulliken atomic charges: 1 1 C -0.121688 2 C -0.180177 3 C -0.070019 4 C -0.178680 5 C -0.257094 6 C -0.150147 7 H 0.123887 8 H 0.144705 9 H 0.163454 10 H 0.092036 11 H 0.125021 12 H 0.114337 13 H 0.106113 14 H 0.144326 15 C -0.349042 16 C -0.173215 17 C 0.354542 18 O -0.266471 19 C 0.364577 20 O -0.263889 21 O -0.241065 22 H 0.281851 23 H 0.236639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002199 2 C -0.035472 3 C 0.093434 4 C 0.038376 5 C -0.036643 6 C -0.005821 15 C -0.067191 16 C 0.063424 17 C 0.354542 18 O -0.266471 19 C 0.364577 20 O -0.263889 21 O -0.241065 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121688 2 C -0.180177 3 C -0.070019 4 C -0.178680 5 C -0.257094 6 C -0.150147 7 H 0.123887 8 H 0.144705 9 H 0.163454 10 H 0.092036 11 H 0.125021 12 H 0.114337 13 H 0.106113 14 H 0.144326 15 C -0.349042 16 C -0.173215 17 C 0.354542 18 O -0.266471 19 C 0.364577 20 O -0.263889 21 O -0.241065 22 H 0.281851 23 H 0.236639 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002199 2 C -0.035472 3 C 0.093434 4 C 0.038376 5 C -0.036643 6 C -0.005821 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.067191 16 C 0.063424 17 C 0.354542 18 O -0.266471 19 C 0.364577 20 O -0.263889 21 O -0.241065 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9964 Y= -1.2283 Z= -1.1832 Tot= 5.2794 N-N= 4.716917025529D+02 E-N=-7.451119079315D+02 KE=-1.465053962322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.008 15.960 111.879 7.162 -1.799 66.372 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.066283112 0.045305106 -0.036290312 2 6 0.068707268 -0.021492310 -0.020881310 3 6 -0.020876343 0.010508114 0.120116744 4 6 0.023219852 0.024140586 -0.012812089 5 6 0.012350566 0.016475004 0.010215262 6 6 -0.078611520 0.042236784 0.083833687 7 1 0.010150407 0.002398839 0.001607685 8 1 0.025475134 0.009807278 0.012603183 9 1 -0.003422530 -0.007954312 -0.006092266 10 1 -0.012926831 -0.000465105 0.016669144 11 1 0.015327794 -0.005629403 -0.008117549 12 1 0.020763004 0.012923191 -0.007508489 13 1 -0.054723650 -0.001549027 0.057901293 14 1 -0.007449362 -0.008845981 -0.004055324 15 6 0.035014025 -0.113052385 0.000170270 16 6 0.015038876 0.080825340 -0.067099228 17 6 0.008452321 -0.024907933 0.032206365 18 8 0.001768615 -0.002667702 -0.005636919 19 6 -0.030530010 0.035824883 -0.015925216 20 8 0.018238399 -0.023115774 -0.019967083 21 8 0.009694098 -0.007026419 -0.029216040 22 1 -0.077682366 -0.065538068 -0.038443060 23 1 -0.044260859 0.001799296 -0.063278748 ------------------------------------------------------------------- Cartesian Forces: Max 0.120116744 RMS 0.038779681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.229566203 RMS 0.060944531 Search for a saddle point. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.66261 -0.07500 -0.03550 -0.01448 -0.00130 Eigenvalues --- 0.00418 0.00500 0.00946 0.01013 0.01326 Eigenvalues --- 0.01694 0.02152 0.02382 0.03529 0.04426 Eigenvalues --- 0.04495 0.04608 0.05046 0.05408 0.05752 Eigenvalues --- 0.05793 0.06161 0.06516 0.07972 0.08185 Eigenvalues --- 0.09071 0.09710 0.11310 0.11777 0.12420 Eigenvalues --- 0.12920 0.15047 0.16104 0.17218 0.18871 Eigenvalues --- 0.20758 0.21363 0.25159 0.26400 0.28197 Eigenvalues --- 0.29538 0.30061 0.31074 0.32407 0.32631 Eigenvalues --- 0.34692 0.34820 0.35465 0.35613 0.35990 Eigenvalues --- 0.36219 0.38003 0.39405 0.45504 0.52531 Eigenvalues --- 0.56695 0.71676 0.76077 0.89485 1.06337 Eigenvalues --- 1.21087 1.22169 3.568451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 D21 1 0.60360 -0.24441 0.21186 -0.19657 -0.17886 D26 R1 A29 A30 R4 1 0.16945 0.16755 0.16729 -0.16488 -0.16286 RFO step: Lambda0=1.481437445D-02 Lambda=-2.56487567D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.06235421 RMS(Int)= 0.00197803 Iteration 2 RMS(Cart)= 0.00308381 RMS(Int)= 0.00035155 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00035153 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 0.07769 0.00000 0.01078 0.01084 2.54615 R2 2.53489 0.07794 0.00000 0.03318 0.03327 2.56816 R3 2.08564 0.00839 0.00000 -0.00020 -0.00020 2.08543 R4 2.53509 0.09373 0.00000 0.02776 0.02771 2.56280 R5 2.08554 0.00983 0.00000 0.00249 0.00249 2.08804 R6 3.13430 0.04949 0.00000 -0.05748 -0.05758 3.07672 R7 2.08529 0.00391 0.00000 -0.00219 -0.00219 2.08310 R8 2.50988 0.14291 0.00000 0.11699 0.11699 2.62688 R9 2.89664 -0.03192 0.00000 -0.00479 -0.00485 2.89179 R10 2.10770 0.01031 0.00000 0.00310 0.00310 2.11080 R11 2.10943 -0.00686 0.00000 -0.00180 -0.00180 2.10763 R12 3.46158 -0.01174 0.00000 -0.07619 -0.07613 3.38545 R13 2.10769 -0.00887 0.00000 -0.00455 -0.00455 2.10315 R14 2.10944 -0.01373 0.00000 0.00566 0.00566 2.11510 R15 2.08538 -0.00515 0.00000 -0.00096 -0.00096 2.08441 R16 2.51517 0.16185 0.00000 0.03385 0.03394 2.54911 R17 2.79865 0.03302 0.00000 -0.00462 -0.00466 2.79400 R18 2.07870 0.16324 0.00000 -0.01138 -0.01138 2.06732 R19 2.79857 0.01793 0.00000 0.00669 0.00678 2.80535 R20 2.07870 0.00392 0.00000 0.00453 0.00453 2.08323 R21 2.71781 -0.04219 0.00000 -0.01350 -0.01353 2.70428 R22 2.28279 0.01658 0.00000 0.00364 0.00364 2.28643 R23 2.71768 -0.03188 0.00000 -0.00734 -0.00745 2.71023 R24 2.28279 0.02169 0.00000 0.00475 0.00475 2.28754 A1 2.12540 0.05573 0.00000 -0.00782 -0.00830 2.11709 A2 2.08040 -0.03707 0.00000 0.00794 0.00800 2.08840 A3 2.00442 0.00656 0.00000 0.01136 0.01130 2.01572 A4 2.12531 -0.01685 0.00000 -0.00691 -0.00738 2.11793 A5 2.08051 0.04220 0.00000 0.00460 0.00469 2.08520 A6 1.92217 -0.01539 0.00000 0.00865 0.00896 1.93113 A7 1.95545 -0.10718 0.00000 -0.00381 -0.00303 1.95243 A8 2.08882 0.06144 0.00000 0.02468 0.02381 2.11263 A9 2.28140 -0.03209 0.00000 -0.04170 -0.04350 2.23790 A10 1.97448 -0.02010 0.00000 -0.00549 -0.00547 1.96901 A11 1.10567 0.22957 0.00000 0.06595 0.06747 1.17314 A12 1.82614 -0.06861 0.00000 -0.01609 -0.01679 1.80935 A13 1.82040 0.11279 0.00000 0.02381 0.02360 1.84400 A14 1.79051 -0.00483 0.00000 0.01248 0.01281 1.80332 A15 2.12190 -0.06035 0.00000 -0.02866 -0.02878 2.09312 A16 1.91614 -0.01456 0.00000 -0.01679 -0.01687 1.89926 A17 1.92700 -0.04479 0.00000 0.00653 0.00680 1.93380 A18 1.87852 0.01528 0.00000 0.00169 0.00166 1.88018 A19 2.01584 -0.02926 0.00000 -0.00139 -0.00164 2.01420 A20 1.91616 0.03260 0.00000 0.01490 0.01491 1.93107 A21 1.92701 -0.02883 0.00000 -0.02337 -0.02326 1.90376 A22 2.18135 -0.01326 0.00000 -0.01397 -0.01373 2.16763 A23 1.47420 0.05732 0.00000 0.02776 0.02777 1.50197 A24 1.87854 -0.02093 0.00000 -0.00809 -0.00797 1.87056 A25 1.78934 -0.02035 0.00000 0.01723 0.01763 1.80697 A26 2.08887 -0.00039 0.00000 -0.01325 -0.01325 2.07562 A27 1.99351 -0.00171 0.00000 -0.00463 -0.00463 1.98888 A28 1.91756 -0.07163 0.00000 -0.00291 -0.00280 1.91476 A29 2.18281 0.19468 0.00000 -0.01282 -0.01296 2.16985 A30 2.18281 -0.12304 0.00000 0.01573 0.01558 2.19839 A31 1.91759 -0.01473 0.00000 -0.01554 -0.01571 1.90188 A32 2.18280 0.07062 0.00000 0.01172 0.01112 2.19392 A33 2.18280 -0.05589 0.00000 0.00382 0.00323 2.18603 A34 1.84601 0.02774 0.00000 0.01029 0.01043 1.85645 A35 2.21859 0.01679 0.00000 0.01340 0.01330 2.23189 A36 2.21859 -0.04453 0.00000 -0.02369 -0.02379 2.19480 A37 1.89759 0.00762 0.00000 0.00186 0.00181 1.89940 A38 1.84602 0.05100 0.00000 0.00630 0.00626 1.85228 A39 2.21858 0.00668 0.00000 0.01917 0.01918 2.23776 A40 2.21858 -0.05768 0.00000 -0.02546 -0.02545 2.19313 A41 1.72984 -0.07162 0.00000 0.01462 0.01462 1.74446 D1 -0.42178 0.09489 0.00000 0.04209 0.04178 -0.38000 D2 2.09317 0.10836 0.00000 0.05667 0.05641 2.14958 D3 3.14159 0.02456 0.00000 0.00776 0.00758 -3.13401 D4 -0.62664 0.03803 0.00000 0.02234 0.02222 -0.60443 D5 0.96522 -0.00962 0.00000 -0.02123 -0.02143 0.94379 D6 -3.09074 -0.03035 0.00000 -0.02170 -0.02167 -3.11241 D7 -2.58115 0.04736 0.00000 0.01120 0.01093 -2.57022 D8 -0.35392 0.02663 0.00000 0.01073 0.01069 -0.34323 D9 -0.71838 -0.03514 0.00000 -0.00652 -0.00630 -0.72468 D10 -3.09080 0.05858 0.00000 -0.02169 -0.02187 -3.11267 D11 0.55815 0.18158 0.00000 0.07143 0.07117 0.62932 D12 2.99984 -0.06625 0.00000 -0.01922 -0.01902 2.98081 D13 0.62742 0.02747 0.00000 -0.03439 -0.03460 0.59282 D14 -2.00681 0.15047 0.00000 0.05872 0.05844 -1.94837 D15 0.98172 0.01135 0.00000 -0.00969 -0.00965 0.97207 D16 2.98032 0.03438 0.00000 -0.01467 -0.01430 2.96603 D17 -1.20668 0.01349 0.00000 -0.01957 -0.01913 -1.22582 D18 -2.87684 -0.03503 0.00000 0.01828 0.01799 -2.85885 D19 -0.87824 -0.01201 0.00000 0.01329 0.01334 -0.86490 D20 1.21794 -0.03289 0.00000 0.00840 0.00850 1.22645 D21 -1.21297 -0.01909 0.00000 0.02700 0.02644 -1.18653 D22 0.78563 0.00393 0.00000 0.02202 0.02179 0.80742 D23 2.88181 -0.01695 0.00000 0.01713 0.01695 2.89876 D24 0.74165 0.09332 0.00000 -0.09190 -0.09031 0.65134 D25 2.43477 0.14328 0.00000 -0.02736 -0.02820 2.40657 D26 -1.94849 0.17494 0.00000 -0.01954 -0.02029 -1.96878 D27 -0.36671 0.00731 0.00000 0.01878 0.01899 -0.34772 D28 -2.94717 0.02545 0.00000 0.02422 0.02435 -2.92283 D29 1.26758 0.04864 0.00000 0.03923 0.03928 1.30687 D30 -2.27460 -0.03451 0.00000 0.00008 0.00029 -2.27430 D31 1.42813 -0.01637 0.00000 0.00552 0.00565 1.43378 D32 -0.64030 0.00682 0.00000 0.02053 0.02058 -0.61972 D33 1.94020 -0.01691 0.00000 0.00440 0.00457 1.94477 D34 -0.64026 0.00124 0.00000 0.00983 0.00993 -0.63034 D35 -2.70869 0.02442 0.00000 0.02485 0.02486 -2.68383 D36 -0.47844 -0.02572 0.00000 -0.01974 -0.01940 -0.49784 D37 -2.76493 -0.00798 0.00000 -0.01303 -0.01296 -2.77789 D38 2.00565 -0.03178 0.00000 -0.01473 -0.01442 1.99123 D39 -0.28083 -0.01404 0.00000 -0.00802 -0.00798 -0.28881 D40 -2.39824 -0.01873 0.00000 -0.00681 -0.00665 -2.40489 D41 1.59846 -0.00099 0.00000 -0.00010 -0.00021 1.59825 D42 0.00004 -0.00603 0.00000 0.00125 0.00122 0.00126 D43 -3.14155 -0.02602 0.00000 -0.05237 -0.05258 3.08905 D44 -3.14155 0.00259 0.00000 -0.01820 -0.01800 3.12363 D45 0.00004 -0.01740 0.00000 -0.07182 -0.07180 -0.07177 D46 -0.00003 0.00695 0.00000 0.00162 0.00161 0.00158 D47 3.14157 0.00349 0.00000 -0.00469 -0.00481 3.13676 D48 3.14157 -0.00167 0.00000 0.02107 0.02122 -3.12040 D49 -0.00002 -0.00513 0.00000 0.01476 0.01480 0.01478 D50 -1.94582 -0.04519 0.00000 -0.01170 -0.01170 -1.95751 D51 1.19577 -0.03530 0.00000 -0.03405 -0.03405 1.16172 D52 -0.00004 0.00277 0.00000 -0.00364 -0.00359 -0.00363 D53 3.14155 -0.00551 0.00000 -0.01397 -0.01401 3.12755 D54 3.14155 0.02276 0.00000 0.04998 0.04991 -3.09172 D55 -0.00004 0.01448 0.00000 0.03965 0.03949 0.03945 D56 0.00002 0.00170 0.00000 0.00459 0.00457 0.00459 D57 -3.14157 0.00998 0.00000 0.01492 0.01470 -3.12687 D58 0.00000 -0.00505 0.00000 -0.00389 -0.00387 -0.00387 D59 3.14159 -0.00159 0.00000 0.00242 0.00234 -3.13926 Item Value Threshold Converged? Maximum Force 0.229566 0.000450 NO RMS Force 0.060945 0.000300 NO Maximum Displacement 0.222355 0.001800 NO RMS Displacement 0.063220 0.001200 NO Predicted change in Energy=-7.389745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075306 0.709295 -0.843080 2 6 0 1.411542 -0.507545 -0.372299 3 6 0 0.469494 -1.380755 0.062741 4 6 0 -0.685074 -0.640005 0.939702 5 6 0 -1.238906 0.468002 0.041197 6 6 0 -0.174592 0.964401 -1.311690 7 1 0 1.864274 1.395120 -1.196674 8 1 0 2.265421 -1.046944 -0.820444 9 1 0 0.752009 -2.364510 0.472062 10 1 0 -1.464881 -1.430800 1.058879 11 1 0 -0.445025 -0.244141 1.954388 12 1 0 -1.872269 1.169677 0.628677 13 1 0 -1.892955 0.010184 -0.743257 14 1 0 -0.399334 1.966635 -1.713784 15 6 0 -0.609576 -1.473310 -1.512595 16 6 0 -1.071884 -0.453745 -2.265173 17 6 0 -0.579454 -0.618558 -3.655920 18 8 0 0.212508 -1.810448 -3.664690 19 6 0 0.214923 -2.374258 -2.345972 20 8 0 0.792503 -3.384092 -2.011345 21 8 0 -0.798910 0.091444 -4.610727 22 1 0 -0.808220 -1.590122 -0.443165 23 1 0 -1.750421 0.343927 -1.920803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347364 0.000000 3 C 2.357081 1.356175 0.000000 4 C 2.845674 2.476831 1.628128 0.000000 5 C 2.489126 2.854391 2.517340 1.530268 0.000000 6 C 1.359014 2.359004 2.793504 2.811312 1.791503 7 H 1.103564 2.122426 3.352166 3.899360 3.467218 8 H 2.121618 1.104941 2.028989 3.459644 3.913796 9 H 3.358929 2.143887 1.102331 2.292992 3.488913 10 H 3.827533 3.342825 2.176374 1.116987 2.166147 11 H 3.323594 2.988260 2.388842 1.115311 2.190364 12 H 3.326593 3.820791 3.508396 2.186576 1.112937 13 H 3.051114 3.365316 2.857536 2.171192 1.119261 14 H 2.124522 3.346703 3.887920 3.730577 2.455756 15 C 2.837401 2.513543 1.911712 2.591112 2.564961 16 C 2.825851 3.123023 2.941833 3.233503 2.489349 17 C 3.523279 3.841686 3.938233 4.596885 3.909497 18 O 3.880079 3.738326 3.760907 4.834875 4.586016 19 C 3.536558 2.968485 2.617967 3.822732 3.986307 20 O 4.266221 3.368116 2.901642 4.292077 4.814373 21 O 4.253186 4.817588 5.061376 5.599575 4.687835 22 H 2.999154 2.470696 1.390083 1.682323 2.157771 23 H 3.046262 3.622275 3.440494 3.207113 2.031376 6 7 8 9 10 6 C 0.000000 7 H 2.087037 0.000000 8 H 3.200077 2.503227 0.000000 9 H 3.888703 4.261060 2.386832 0.000000 10 H 3.608522 4.914938 4.194562 2.476039 0.000000 11 H 3.492989 4.236653 3.961149 2.850640 1.802831 12 H 2.586363 4.164671 4.912620 4.404752 2.667118 13 H 2.046074 4.029939 4.291336 3.756595 2.346780 14 H 1.103024 2.391225 4.120757 4.986214 4.512828 15 C 2.484353 3.801004 2.987720 2.566519 2.710320 16 C 1.930130 3.630567 3.684661 3.803954 3.486891 17 C 2.857461 4.009314 4.039400 4.675616 4.865496 18 O 3.658721 4.369794 3.589864 4.208416 5.026915 19 C 3.516832 4.271938 2.879851 2.868775 3.912143 20 O 4.509344 4.965204 3.008321 2.684865 4.282220 21 O 3.469218 4.521933 5.005227 5.854213 5.908060 22 H 2.771536 4.076968 3.143986 1.967647 1.647035 23 H 1.799790 3.833457 4.390023 4.395861 3.479899 11 12 13 14 15 11 H 0.000000 12 H 2.406951 0.000000 13 H 3.072209 1.796400 0.000000 14 H 4.283118 2.879549 2.645850 0.000000 15 C 3.682106 3.628336 2.107059 3.452232 0.000000 16 C 4.271016 3.413281 1.790424 2.571885 1.348931 17 C 5.624394 4.819432 3.256410 3.238450 2.307672 18 O 5.870239 5.626761 4.035151 4.294967 2.328303 19 C 4.844174 5.075863 3.563342 4.429484 1.478520 20 O 5.207476 5.899791 4.510082 5.489927 2.421913 21 O 6.583205 5.455826 4.020058 3.473943 3.476021 22 H 2.773416 3.146035 1.956447 3.798971 1.093977 23 H 4.131221 2.682640 1.232199 2.121667 2.184150 16 17 18 19 20 16 C 0.000000 17 C 1.484529 0.000000 18 O 2.334299 1.431042 0.000000 19 C 2.313173 2.330125 1.434192 0.000000 20 O 3.482428 3.497867 2.355059 1.210512 0.000000 21 O 2.423503 1.209926 2.352689 3.498094 4.622633 22 H 2.163466 3.364233 3.386540 2.298339 2.870510 23 H 1.102399 2.303947 3.396404 3.381106 4.513622 21 22 23 21 O 0.000000 22 H 4.494032 0.000000 23 H 2.864405 2.609924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156794 -0.729155 1.539563 2 6 0 1.315132 0.596303 1.356591 3 6 0 1.496992 1.120977 0.119314 4 6 0 2.506053 0.214654 -0.781338 5 6 0 1.901718 -1.191199 -0.790105 6 6 0 0.739797 -1.536549 0.529045 7 1 0 1.003504 -1.125312 2.558100 8 1 0 0.764969 1.303861 2.002793 9 1 0 1.653030 2.203017 -0.022011 10 1 0 2.406368 0.656095 -1.802540 11 1 0 3.592529 0.177131 -0.532179 12 1 0 2.632191 -1.929778 -1.189526 13 1 0 1.013527 -1.203340 -1.471071 14 1 0 0.596643 -2.611683 0.729679 15 6 0 -0.074523 0.442860 -0.732239 16 6 0 -0.557760 -0.816249 -0.705020 17 6 0 -1.934374 -0.792908 -0.149847 18 8 0 -2.223992 0.575464 0.152745 19 6 0 -1.088720 1.377770 -0.199914 20 8 0 -1.005062 2.578284 -0.069121 21 8 0 -2.685554 -1.727282 0.013230 22 1 0 0.926992 0.711810 -1.080691 23 1 0 -0.039543 -1.712546 -1.083685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682429 0.8464974 0.6401164 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2218210468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.233654223420 A.U. after 15 cycles Convg = 0.8852D-08 -V/T = 1.0016 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 0.052758787 0.036045256 -0.038209672 2 6 0.054032173 -0.025471035 -0.021668417 3 6 -0.017751766 0.026017716 0.110183074 4 6 0.020568930 0.014170741 -0.019023047 5 6 0.013603163 0.009369199 -0.014571017 6 6 -0.066550246 0.034572763 0.089176417 7 1 0.008255312 0.001395051 0.001264812 8 1 0.022954059 0.010331013 0.012588906 9 1 -0.002054273 -0.006911747 -0.007737048 10 1 -0.010019736 0.000277204 0.015040692 11 1 0.013314987 -0.004975930 -0.007157171 12 1 0.019782973 0.012035540 -0.007298614 13 1 -0.043883713 0.001058689 0.049971967 14 1 -0.006989811 -0.007815782 -0.003422626 15 6 0.022469719 -0.094075240 -0.002962220 16 6 0.020893945 0.078468254 -0.038185697 17 6 0.003602290 -0.020885016 0.027739730 18 8 0.002217967 -0.002436542 -0.005872336 19 6 -0.028070602 0.029413187 -0.011006462 20 8 0.016350881 -0.017050871 -0.018678786 21 8 0.010829655 -0.006489797 -0.023744537 22 1 -0.067162905 -0.059780042 -0.033005368 23 1 -0.039151792 -0.007262612 -0.053422579 ------------------------------------------------------------------- Cartesian Forces: Max 0.110183074 RMS 0.034081938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.180528674 RMS 0.046906035 Search for a saddle point. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.66214 -0.06123 -0.02655 -0.01667 -0.00092 Eigenvalues --- 0.00418 0.00495 0.00937 0.01014 0.01310 Eigenvalues --- 0.01721 0.02320 0.02415 0.03543 0.04423 Eigenvalues --- 0.04499 0.04619 0.05031 0.05523 0.05746 Eigenvalues --- 0.05797 0.06173 0.06504 0.07969 0.08436 Eigenvalues --- 0.09087 0.09785 0.11314 0.11776 0.12415 Eigenvalues --- 0.12918 0.14986 0.16089 0.17207 0.18860 Eigenvalues --- 0.20753 0.21358 0.25176 0.26427 0.28188 Eigenvalues --- 0.29529 0.30055 0.31072 0.32408 0.32650 Eigenvalues --- 0.34696 0.34826 0.35464 0.35633 0.35997 Eigenvalues --- 0.36219 0.38011 0.39433 0.45508 0.52552 Eigenvalues --- 0.56685 0.71678 0.76073 0.89358 1.06594 Eigenvalues --- 1.21087 1.22167 3.564031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 D21 1 0.60504 -0.24506 0.21370 -0.19752 -0.17676 A29 R1 D26 A30 R4 1 0.16706 0.16668 0.16546 -0.16390 -0.16335 RFO step: Lambda0=8.159214032D-03 Lambda=-2.09253442D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.06381816 RMS(Int)= 0.00219026 Iteration 2 RMS(Cart)= 0.00447456 RMS(Int)= 0.00056072 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.00056069 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54615 0.06175 0.00000 0.01228 0.01242 2.55857 R2 2.56816 0.06146 0.00000 0.02480 0.02508 2.59324 R3 2.08543 0.00636 0.00000 0.00123 0.00123 2.08667 R4 2.56280 0.07422 0.00000 0.02199 0.02184 2.58464 R5 2.08804 0.00759 0.00000 0.00068 0.00068 2.08872 R6 3.07672 0.02855 0.00000 -0.06488 -0.06508 3.01163 R7 2.08310 0.00277 0.00000 -0.00291 -0.00291 2.08019 R8 2.62688 0.12632 0.00000 0.13233 0.13233 2.75921 R9 2.89179 -0.02283 0.00000 -0.00693 -0.00710 2.88469 R10 2.11080 0.00840 0.00000 0.00327 0.00327 2.11406 R11 2.10763 -0.00541 0.00000 -0.00087 -0.00087 2.10676 R12 3.38545 -0.02578 0.00000 -0.02099 -0.02087 3.36458 R13 2.10315 -0.00752 0.00000 -0.00455 -0.00455 2.09860 R14 2.11510 -0.00981 0.00000 0.00260 0.00260 2.11770 R15 2.08441 -0.00443 0.00000 -0.00151 -0.00151 2.08290 R16 2.54911 0.12282 0.00000 0.02793 0.02796 2.57707 R17 2.79400 0.02463 0.00000 -0.00639 -0.00641 2.78759 R18 2.06732 0.12066 0.00000 -0.01601 -0.01601 2.05131 R19 2.80535 0.01431 0.00000 0.00671 0.00675 2.81211 R20 2.08323 0.00215 0.00000 0.00462 0.00462 2.08786 R21 2.70428 -0.03385 0.00000 -0.01214 -0.01215 2.69213 R22 2.28643 0.01297 0.00000 0.00300 0.00300 2.28943 R23 2.71023 -0.02595 0.00000 -0.00632 -0.00637 2.70386 R24 2.28754 0.01686 0.00000 0.00405 0.00405 2.29158 A1 2.11709 0.03914 0.00000 0.00240 0.00191 2.11900 A2 2.08840 -0.02712 0.00000 -0.00133 -0.00117 2.08723 A3 2.01572 0.00674 0.00000 0.00541 0.00546 2.02118 A4 2.11793 -0.01577 0.00000 -0.01206 -0.01282 2.10511 A5 2.08520 0.03331 0.00000 0.00572 0.00578 2.09098 A6 1.93113 -0.00887 0.00000 0.01851 0.01894 1.95006 A7 1.95243 -0.07950 0.00000 0.00868 0.00992 1.96235 A8 2.11263 0.04619 0.00000 0.02953 0.02780 2.14043 A9 2.23790 -0.03092 0.00000 -0.06324 -0.06599 2.17192 A10 1.96901 -0.01212 0.00000 -0.00608 -0.00645 1.96256 A11 1.17314 0.18053 0.00000 0.06928 0.07186 1.24500 A12 1.80935 -0.05403 0.00000 -0.01771 -0.01898 1.79037 A13 1.84400 0.08739 0.00000 0.02855 0.02829 1.87229 A14 1.80332 -0.00088 0.00000 0.00919 0.00953 1.81285 A15 2.09312 -0.05018 0.00000 -0.03020 -0.03032 2.06279 A16 1.89926 -0.01415 0.00000 -0.01943 -0.01932 1.87995 A17 1.93380 -0.03098 0.00000 0.00773 0.00795 1.94175 A18 1.88018 0.01119 0.00000 0.00295 0.00287 1.88305 A19 2.01420 -0.02210 0.00000 -0.00778 -0.00809 2.00611 A20 1.93107 0.02682 0.00000 0.01614 0.01613 1.94719 A21 1.90376 -0.02333 0.00000 -0.01527 -0.01502 1.88873 A22 2.16763 -0.01350 0.00000 -0.01003 -0.00978 2.15785 A23 1.50197 0.04770 0.00000 0.01774 0.01769 1.51966 A24 1.87056 -0.01656 0.00000 -0.00375 -0.00367 1.86689 A25 1.80697 -0.01091 0.00000 0.00251 0.00318 1.81015 A26 2.07562 -0.00153 0.00000 -0.00614 -0.00618 2.06944 A27 1.98888 -0.00194 0.00000 -0.00416 -0.00439 1.98449 A28 1.91476 -0.05377 0.00000 -0.00117 -0.00113 1.91363 A29 2.16985 0.14036 0.00000 -0.02407 -0.02409 2.14576 A30 2.19839 -0.08649 0.00000 0.02520 0.02518 2.22357 A31 1.90188 -0.01310 0.00000 -0.01463 -0.01472 1.88716 A32 2.19392 0.05412 0.00000 0.01186 0.01158 2.20550 A33 2.18603 -0.04205 0.00000 0.00097 0.00073 2.18676 A34 1.85645 0.02255 0.00000 0.00939 0.00945 1.86590 A35 2.23189 0.01569 0.00000 0.01288 0.01284 2.24473 A36 2.19480 -0.03830 0.00000 -0.02232 -0.02236 2.17245 A37 1.89940 0.00506 0.00000 0.00077 0.00073 1.90012 A38 1.85228 0.03924 0.00000 0.00561 0.00557 1.85785 A39 2.23776 0.00890 0.00000 0.01908 0.01910 2.25685 A40 2.19313 -0.04816 0.00000 -0.02470 -0.02468 2.16845 A41 1.74446 -0.05330 0.00000 0.01541 0.01541 1.75987 D1 -0.38000 0.07560 0.00000 0.00751 0.00709 -0.37291 D2 2.14958 0.08910 0.00000 0.03641 0.03593 2.18551 D3 -3.13401 0.01808 0.00000 -0.01306 -0.01316 3.13601 D4 -0.60443 0.03158 0.00000 0.01583 0.01568 -0.58875 D5 0.94379 -0.01220 0.00000 -0.00909 -0.00916 0.93463 D6 -3.11241 -0.02558 0.00000 -0.01699 -0.01677 -3.12918 D7 -2.57022 0.03555 0.00000 0.00930 0.00901 -2.56121 D8 -0.34323 0.02217 0.00000 0.00140 0.00140 -0.34184 D9 -0.72468 -0.02434 0.00000 0.01213 0.01268 -0.71200 D10 -3.11267 0.04341 0.00000 -0.02518 -0.02572 -3.13839 D11 0.62932 0.14499 0.00000 0.09306 0.09231 0.72163 D12 2.98081 -0.05052 0.00000 -0.01153 -0.01093 2.96988 D13 0.59282 0.01723 0.00000 -0.04885 -0.04932 0.54350 D14 -1.94837 0.11881 0.00000 0.06939 0.06870 -1.87967 D15 0.97207 0.00880 0.00000 -0.01426 -0.01424 0.95784 D16 2.96603 0.02648 0.00000 -0.02096 -0.02045 2.94558 D17 -1.22582 0.01008 0.00000 -0.02800 -0.02737 -1.25318 D18 -2.85885 -0.02359 0.00000 0.03528 0.03472 -2.82413 D19 -0.86490 -0.00591 0.00000 0.02857 0.02851 -0.83639 D20 1.22645 -0.02231 0.00000 0.02154 0.02159 1.24804 D21 -1.18653 -0.01248 0.00000 0.04356 0.04261 -1.14392 D22 0.80742 0.00520 0.00000 0.03685 0.03639 0.84381 D23 2.89876 -0.01120 0.00000 0.02981 0.02947 2.92824 D24 0.65134 0.06489 0.00000 -0.10661 -0.10397 0.54738 D25 2.40657 0.10042 0.00000 -0.02749 -0.02873 2.37784 D26 -1.96878 0.12660 0.00000 -0.02008 -0.02148 -1.99025 D27 -0.34772 0.00559 0.00000 0.01828 0.01836 -0.32936 D28 -2.92283 0.02261 0.00000 0.02400 0.02414 -2.89869 D29 1.30687 0.04118 0.00000 0.02835 0.02842 1.33528 D30 -2.27430 -0.02826 0.00000 0.00274 0.00284 -2.27146 D31 1.43378 -0.01124 0.00000 0.00846 0.00862 1.44239 D32 -0.61972 0.00734 0.00000 0.01280 0.01290 -0.60682 D33 1.94477 -0.01492 0.00000 0.00650 0.00657 1.95134 D34 -0.63034 0.00209 0.00000 0.01223 0.01234 -0.61799 D35 -2.68383 0.02067 0.00000 0.01657 0.01662 -2.66721 D36 -0.49784 -0.01909 0.00000 -0.01326 -0.01280 -0.51064 D37 -2.77789 -0.00711 0.00000 -0.00438 -0.00426 -2.78215 D38 1.99123 -0.02480 0.00000 -0.01028 -0.00992 1.98131 D39 -0.28881 -0.01282 0.00000 -0.00139 -0.00138 -0.29019 D40 -2.40489 -0.01397 0.00000 -0.00407 -0.00377 -2.40865 D41 1.59825 -0.00199 0.00000 0.00482 0.00478 1.60303 D42 0.00126 -0.00436 0.00000 0.01031 0.01026 0.01152 D43 3.08905 -0.02639 0.00000 -0.02546 -0.02562 3.06343 D44 3.12363 0.00010 0.00000 0.00845 0.00846 3.13209 D45 -0.07177 -0.02193 0.00000 -0.02732 -0.02741 -0.09918 D46 0.00158 0.00542 0.00000 -0.00550 -0.00555 -0.00397 D47 3.13676 0.00293 0.00000 -0.00817 -0.00820 3.12856 D48 -3.12040 -0.00224 0.00000 -0.00292 -0.00296 -3.12336 D49 0.01478 -0.00472 0.00000 -0.00559 -0.00561 0.00917 D50 -1.95751 -0.03462 0.00000 -0.02980 -0.02981 -1.98733 D51 1.16172 -0.02847 0.00000 -0.03239 -0.03238 1.12935 D52 -0.00363 0.00160 0.00000 -0.01126 -0.01123 -0.01486 D53 3.12755 -0.00509 0.00000 -0.01669 -0.01665 3.11090 D54 -3.09172 0.01983 0.00000 0.02389 0.02374 -3.06798 D55 0.03945 0.01314 0.00000 0.01846 0.01833 0.05778 D56 0.00459 0.00189 0.00000 0.00769 0.00773 0.01232 D57 -3.12687 0.00799 0.00000 0.01270 0.01261 -3.11426 D58 -0.00387 -0.00435 0.00000 -0.00179 -0.00174 -0.00561 D59 -3.13926 -0.00221 0.00000 0.00059 0.00053 -3.13872 Item Value Threshold Converged? Maximum Force 0.180529 0.000450 NO RMS Force 0.046906 0.000300 NO Maximum Displacement 0.208198 0.001800 NO RMS Displacement 0.065415 0.001200 NO Predicted change in Energy=-5.624413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061877 0.656186 -0.882849 2 6 0 1.399593 -0.552868 -0.375625 3 6 0 0.441046 -1.391274 0.123330 4 6 0 -0.663386 -0.616076 0.971351 5 6 0 -1.231271 0.483879 0.078129 6 6 0 -0.213344 0.919007 -1.316331 7 1 0 1.850113 1.321825 -1.276426 8 1 0 2.247741 -1.113227 -0.809596 9 1 0 0.678389 -2.379582 0.546006 10 1 0 -1.467394 -1.378586 1.125213 11 1 0 -0.374865 -0.216068 1.971171 12 1 0 -1.820900 1.221019 0.663138 13 1 0 -1.934212 0.011300 -0.655607 14 1 0 -0.433861 1.915737 -1.732020 15 6 0 -0.618115 -1.482449 -1.542769 16 6 0 -1.103583 -0.453273 -2.294351 17 6 0 -0.550734 -0.583489 -3.669798 18 8 0 0.295335 -1.729653 -3.669482 19 6 0 0.275903 -2.318797 -2.365724 20 8 0 0.902676 -3.309360 -2.055135 21 8 0 -0.762138 0.112499 -4.638647 22 1 0 -0.863431 -1.614161 -0.493582 23 1 0 -1.848962 0.296863 -1.974368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353935 0.000000 3 C 2.364302 1.367733 0.000000 4 C 2.834297 2.464593 1.593688 0.000000 5 C 2.492328 2.863945 2.512944 1.526513 0.000000 6 C 1.372286 2.377585 2.799688 2.791506 1.780458 7 H 1.104217 2.128118 3.362394 3.889170 3.468704 8 H 2.131306 1.105301 2.052269 3.448709 3.929673 9 H 3.377067 2.169429 1.100790 2.256375 3.473488 10 H 3.817043 3.339751 2.155475 1.118715 2.149631 11 H 3.312172 2.961349 2.336951 1.114850 2.192479 12 H 3.319566 3.820639 3.497410 2.193115 1.110529 13 H 3.073120 3.392776 2.866324 2.157683 1.120636 14 H 2.131851 3.360859 3.891544 3.710927 2.441869 15 C 2.798505 2.509481 1.976366 2.659596 2.621014 16 C 2.812908 3.155522 3.018428 3.299256 2.554060 17 C 3.450274 3.828353 4.002994 4.642630 3.955927 18 O 3.747685 3.667929 3.810664 4.867909 4.612466 19 C 3.415728 2.888196 2.661383 3.862330 4.012353 20 O 4.138256 3.265874 2.939025 4.343495 4.846980 21 O 4.210539 4.825883 5.136673 5.657973 4.754575 22 H 3.002135 2.502305 1.460109 1.783878 2.205432 23 H 3.129458 3.719023 3.534725 3.303984 2.151572 6 7 8 9 10 6 C 0.000000 7 H 2.102787 0.000000 8 H 3.231671 2.511079 0.000000 9 H 3.891552 4.288894 2.429851 0.000000 10 H 3.579484 4.905705 4.197157 2.437592 0.000000 11 H 3.481688 4.226409 3.926274 2.796646 1.805744 12 H 2.567829 4.153121 4.916451 4.384575 2.663912 13 H 2.054720 4.052655 4.333244 3.739769 2.306734 14 H 1.102223 2.403505 4.149275 4.987612 4.481577 15 C 2.445834 3.745270 2.981107 2.617012 2.801819 16 C 1.905834 3.593253 3.724434 3.867004 3.561177 17 C 2.812496 3.888768 4.036439 4.744438 4.946167 18 O 3.579313 4.177987 3.517217 4.282462 5.120504 19 C 3.438599 4.113251 2.786229 2.940045 4.013691 20 O 4.435135 4.790815 2.860693 2.771413 4.411319 21 O 3.462574 4.426156 5.022291 5.930111 5.995231 22 H 2.741618 4.073841 3.167047 2.010925 1.743779 23 H 1.869578 3.901388 4.486426 4.461294 3.544027 11 12 13 14 15 11 H 0.000000 12 H 2.422227 0.000000 13 H 3.063205 1.793140 0.000000 14 H 4.273370 2.853646 2.652659 0.000000 15 C 3.743082 3.690726 2.179553 3.408436 0.000000 16 C 4.333817 3.473405 1.895060 2.525263 1.363729 17 C 5.655657 4.862500 3.369440 3.164613 2.310177 18 O 5.878527 5.653010 4.133430 4.192179 2.327748 19 C 4.863499 5.108902 3.638469 4.340118 1.475128 20 O 5.235619 5.944007 4.586218 5.402998 2.431652 21 O 6.629300 5.518942 4.153144 3.436265 3.485551 22 H 2.875477 3.208270 1.953189 3.765427 1.085505 23 H 4.243034 2.794868 1.352015 2.163792 2.206176 16 17 18 19 20 16 C 0.000000 17 C 1.488103 0.000000 18 O 2.340321 1.424614 0.000000 19 C 2.321261 2.322763 1.430823 0.000000 20 O 3.498505 3.485672 2.338900 1.212653 0.000000 21 O 2.435653 1.211512 2.334750 3.486389 4.599485 22 H 2.155946 3.353864 3.382664 2.302066 2.903667 23 H 1.104845 2.309739 3.402674 3.392623 4.536837 21 22 23 21 O 0.000000 22 H 4.491456 0.000000 23 H 2.883324 2.610749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043384 -0.645734 1.557156 2 6 0 1.280004 0.665764 1.318151 3 6 0 1.582772 1.100395 0.057151 4 6 0 2.573013 0.111676 -0.705543 5 6 0 1.934982 -1.274930 -0.683572 6 6 0 0.671172 -1.500418 0.550109 7 1 0 0.805622 -0.978824 2.582737 8 1 0 0.739246 1.436092 1.897688 9 1 0 1.783897 2.157665 -0.174078 10 1 0 2.555765 0.477573 -1.762589 11 1 0 3.636705 0.072394 -0.374025 12 1 0 2.662381 -2.063563 -0.970319 13 1 0 1.113754 -1.294793 -1.445816 14 1 0 0.478755 -2.556699 0.799395 15 6 0 -0.068421 0.412139 -0.783020 16 6 0 -0.583009 -0.849614 -0.728830 17 6 0 -1.951884 -0.766905 -0.151084 18 8 0 -2.194592 0.605391 0.144591 19 6 0 -1.048238 1.371083 -0.238606 20 8 0 -0.955398 2.573004 -0.107102 21 8 0 -2.749171 -1.659893 0.035102 22 1 0 0.926792 0.628127 -1.158815 23 1 0 -0.112293 -1.766713 -1.126372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2895702 0.8406503 0.6376107 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9050254269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.179194896905 A.U. after 15 cycles Convg = 0.7762D-08 -V/T = 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043403585 0.029465413 -0.038775651 2 6 0.039833082 -0.027577945 -0.019493887 3 6 -0.011309582 0.035672872 0.097958031 4 6 0.014444522 0.007190402 -0.021250512 5 6 0.012866181 0.002397274 -0.033215047 6 6 -0.054815668 0.031950389 0.090989517 7 1 0.006603992 0.000685532 0.001162582 8 1 0.020470717 0.010332299 0.012001642 9 1 -0.000180594 -0.006558474 -0.009015545 10 1 -0.007604546 0.000421820 0.013381662 11 1 0.011110889 -0.003999218 -0.005967151 12 1 0.019055289 0.011383532 -0.007142644 13 1 -0.035400740 0.002347327 0.042885111 14 1 -0.006496403 -0.006548779 -0.002460385 15 6 0.008886154 -0.079341804 -0.008429657 16 6 0.024978192 0.073990738 -0.016649246 17 6 0.000567036 -0.016852269 0.023443895 18 8 0.002524043 -0.002380835 -0.005947927 19 6 -0.026021438 0.022835022 -0.007249280 20 8 0.014593145 -0.012308242 -0.016995241 21 8 0.010951963 -0.005601535 -0.019208115 22 1 -0.055963903 -0.054617260 -0.025066003 23 1 -0.032495915 -0.012886258 -0.044956150 ------------------------------------------------------------------- Cartesian Forces: Max 0.097958031 RMS 0.030304728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139221890 RMS 0.035997636 Search for a saddle point. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.65639 -0.04814 -0.02494 -0.00471 0.00116 Eigenvalues --- 0.00421 0.00487 0.00917 0.01018 0.01293 Eigenvalues --- 0.01779 0.02366 0.03053 0.03690 0.04411 Eigenvalues --- 0.04507 0.04680 0.05009 0.05715 0.05746 Eigenvalues --- 0.05809 0.06314 0.06521 0.07946 0.08804 Eigenvalues --- 0.09175 0.09992 0.11325 0.11780 0.12408 Eigenvalues --- 0.12919 0.15334 0.16109 0.17255 0.18833 Eigenvalues --- 0.20764 0.21355 0.25154 0.26439 0.28182 Eigenvalues --- 0.29511 0.30052 0.31066 0.32409 0.32653 Eigenvalues --- 0.34703 0.34826 0.35463 0.35646 0.36006 Eigenvalues --- 0.36218 0.38011 0.39542 0.45575 0.52544 Eigenvalues --- 0.56732 0.71698 0.76065 0.89411 1.06765 Eigenvalues --- 1.21087 1.22163 3.557831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 D21 1 0.61050 -0.24557 0.22370 -0.19794 -0.17000 R1 A29 R4 A30 D26 1 0.16602 0.16488 -0.16457 -0.16221 0.15806 RFO step: Lambda0=5.925887710D-03 Lambda=-1.71287392D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.05098594 RMS(Int)= 0.00124531 Iteration 2 RMS(Cart)= 0.00258300 RMS(Int)= 0.00023231 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00023230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.05090 0.00000 0.00585 0.00596 2.56453 R2 2.59324 0.04822 0.00000 0.02996 0.03027 2.62351 R3 2.08667 0.00471 0.00000 -0.00175 -0.00175 2.08491 R4 2.58464 0.05852 0.00000 0.03169 0.03159 2.61623 R5 2.08872 0.00576 0.00000 0.00028 0.00028 2.08899 R6 3.01163 0.01618 0.00000 -0.01737 -0.01729 2.99434 R7 2.08019 0.00239 0.00000 0.00080 0.00080 2.08099 R8 2.75921 0.11089 0.00000 0.06286 0.06286 2.82207 R9 2.88469 -0.01519 0.00000 0.00668 0.00644 2.89113 R10 2.11406 0.00702 0.00000 0.00297 0.00297 2.11703 R11 2.10676 -0.00391 0.00000 -0.00163 -0.00163 2.10513 R12 3.36458 -0.03453 0.00000 -0.19817 -0.19830 3.16628 R13 2.09860 -0.00632 0.00000 -0.00262 -0.00262 2.09597 R14 2.11770 -0.00686 0.00000 0.01247 0.01247 2.13017 R15 2.08290 -0.00369 0.00000 -0.00057 -0.00057 2.08233 R16 2.57707 0.09136 0.00000 0.02443 0.02446 2.60154 R17 2.78759 0.01856 0.00000 0.00522 0.00525 2.79283 R18 2.05131 0.08973 0.00000 -0.00564 -0.00564 2.04567 R19 2.81211 0.01137 0.00000 -0.00051 -0.00051 2.81160 R20 2.08786 0.00015 0.00000 -0.00721 -0.00721 2.08065 R21 2.69213 -0.02684 0.00000 -0.00801 -0.00804 2.68409 R22 2.28943 0.01023 0.00000 0.00265 0.00265 2.29208 R23 2.70386 -0.02080 0.00000 -0.01214 -0.01217 2.69169 R24 2.29158 0.01324 0.00000 0.00315 0.00315 2.29473 A1 2.11900 0.02685 0.00000 -0.01407 -0.01396 2.10504 A2 2.08723 -0.01942 0.00000 0.00811 0.00798 2.09521 A3 2.02118 0.00680 0.00000 0.01430 0.01402 2.03520 A4 2.10511 -0.01426 0.00000 -0.01541 -0.01548 2.08963 A5 2.09098 0.02593 0.00000 0.01440 0.01424 2.10521 A6 1.95006 -0.00390 0.00000 -0.00087 -0.00065 1.94941 A7 1.96235 -0.05732 0.00000 -0.01876 -0.01885 1.94350 A8 2.14043 0.03370 0.00000 -0.00311 -0.00297 2.13746 A9 2.17192 -0.02837 0.00000 0.00923 0.00922 2.18114 A10 1.96256 -0.00521 0.00000 0.01150 0.01129 1.97385 A11 1.24500 0.13922 0.00000 0.01534 0.01565 1.26065 A12 1.79037 -0.04331 0.00000 -0.00483 -0.00500 1.78537 A13 1.87229 0.06663 0.00000 0.01043 0.01037 1.88266 A14 1.81285 0.00127 0.00000 0.01045 0.01035 1.82320 A15 2.06279 -0.04048 0.00000 -0.01748 -0.01733 2.04546 A16 1.87995 -0.01158 0.00000 -0.00415 -0.00404 1.87590 A17 1.94175 -0.02190 0.00000 0.00253 0.00239 1.94414 A18 1.88305 0.00796 0.00000 -0.00081 -0.00079 1.88227 A19 2.00611 -0.01582 0.00000 0.00234 0.00188 2.00799 A20 1.94719 0.02139 0.00000 0.00878 0.00870 1.95589 A21 1.88873 -0.01811 0.00000 -0.01499 -0.01531 1.87342 A22 2.15785 -0.01410 0.00000 -0.02837 -0.02828 2.12957 A23 1.51966 0.04013 0.00000 0.05209 0.05246 1.57211 A24 1.86689 -0.01294 0.00000 -0.01189 -0.01156 1.85533 A25 1.81015 -0.00267 0.00000 0.05381 0.05398 1.86414 A26 2.06944 -0.00219 0.00000 -0.01268 -0.01315 2.05630 A27 1.98449 -0.00280 0.00000 -0.00931 -0.00945 1.97504 A28 1.91363 -0.04025 0.00000 -0.00923 -0.00932 1.90432 A29 2.14576 0.10052 0.00000 -0.03521 -0.03541 2.11035 A30 2.22357 -0.06022 0.00000 0.04511 0.04489 2.26846 A31 1.88716 -0.01089 0.00000 -0.00669 -0.00667 1.88049 A32 2.20550 0.04095 0.00000 0.01402 0.01390 2.21940 A33 2.18676 -0.03171 0.00000 -0.00877 -0.00878 2.17797 A34 1.86590 0.01806 0.00000 0.00800 0.00798 1.87388 A35 2.24473 0.01434 0.00000 0.01605 0.01604 2.26077 A36 2.17245 -0.03247 0.00000 -0.02414 -0.02413 2.14831 A37 1.90012 0.00299 0.00000 0.00002 -0.00003 1.90009 A38 1.85785 0.03009 0.00000 0.00796 0.00798 1.86583 A39 2.25685 0.00999 0.00000 0.01514 0.01512 2.27198 A40 2.16845 -0.04009 0.00000 -0.02313 -0.02314 2.14531 A41 1.75987 -0.03643 0.00000 -0.07660 -0.07660 1.68327 D1 -0.37291 0.05861 0.00000 0.05072 0.05036 -0.32255 D2 2.18551 0.07256 0.00000 0.04688 0.04649 2.23200 D3 3.13601 0.01223 0.00000 0.02122 0.02104 -3.12613 D4 -0.58875 0.02618 0.00000 0.01738 0.01717 -0.57158 D5 0.93463 -0.01338 0.00000 -0.02705 -0.02719 0.90744 D6 -3.12918 -0.02104 0.00000 -0.00198 -0.00201 -3.13119 D7 -2.56121 0.02591 0.00000 0.00045 0.00022 -2.56099 D8 -0.34184 0.01824 0.00000 0.02551 0.02540 -0.31644 D9 -0.71200 -0.01464 0.00000 0.00370 0.00341 -0.70859 D10 -3.13839 0.03196 0.00000 0.01437 0.01407 -3.12432 D11 0.72163 0.11448 0.00000 0.01400 0.01380 0.73543 D12 2.96988 -0.03717 0.00000 0.00203 0.00179 2.97167 D13 0.54350 0.00943 0.00000 0.01270 0.01245 0.55595 D14 -1.87967 0.09195 0.00000 0.01233 0.01218 -1.86749 D15 0.95784 0.00593 0.00000 0.01214 0.01178 0.96962 D16 2.94558 0.02066 0.00000 0.01642 0.01630 2.96188 D17 -1.25318 0.00806 0.00000 0.01302 0.01287 -1.24031 D18 -2.82413 -0.01636 0.00000 -0.00204 -0.00241 -2.82654 D19 -0.83639 -0.00163 0.00000 0.00224 0.00211 -0.83428 D20 1.24804 -0.01423 0.00000 -0.00116 -0.00132 1.24671 D21 -1.14392 -0.01069 0.00000 -0.00504 -0.00519 -1.14911 D22 0.84381 0.00404 0.00000 -0.00076 -0.00067 0.84314 D23 2.92824 -0.00856 0.00000 -0.00416 -0.00410 2.92414 D24 0.54738 0.04739 0.00000 0.01444 0.01436 0.56173 D25 2.37784 0.06826 0.00000 -0.00056 -0.00040 2.37744 D26 -1.99025 0.09095 0.00000 0.01477 0.01469 -1.97556 D27 -0.32936 0.00291 0.00000 -0.02510 -0.02530 -0.35465 D28 -2.89869 0.02009 0.00000 0.01030 0.01032 -2.88837 D29 1.33528 0.03471 0.00000 0.02898 0.02884 1.36412 D30 -2.27146 -0.02415 0.00000 -0.03999 -0.04014 -2.31160 D31 1.44239 -0.00697 0.00000 -0.00460 -0.00452 1.43787 D32 -0.60682 0.00766 0.00000 0.01408 0.01399 -0.59283 D33 1.95134 -0.01428 0.00000 -0.03791 -0.03808 1.91326 D34 -0.61799 0.00290 0.00000 -0.00251 -0.00246 -0.62045 D35 -2.66721 0.01753 0.00000 0.01617 0.01606 -2.65115 D36 -0.51064 -0.01203 0.00000 0.01787 0.01791 -0.49273 D37 -2.78215 -0.00518 0.00000 -0.00132 -0.00143 -2.78358 D38 1.98131 -0.01874 0.00000 -0.00690 -0.00661 1.97470 D39 -0.29019 -0.01189 0.00000 -0.02608 -0.02596 -0.31615 D40 -2.40865 -0.00934 0.00000 0.00955 0.00927 -2.39939 D41 1.60303 -0.00249 0.00000 -0.00963 -0.01008 1.59295 D42 0.01152 -0.00244 0.00000 -0.01131 -0.01116 0.00036 D43 3.06343 -0.02424 0.00000 -0.02894 -0.02874 3.03469 D44 3.13209 -0.00095 0.00000 0.02166 0.02074 -3.13035 D45 -0.09918 -0.02275 0.00000 0.00402 0.00316 -0.09602 D46 -0.00397 0.00332 0.00000 0.01416 0.01414 0.01017 D47 3.12856 0.00156 0.00000 0.01004 0.01027 3.13883 D48 -3.12336 -0.00073 0.00000 -0.01939 -0.02025 3.13957 D49 0.00917 -0.00248 0.00000 -0.02351 -0.02412 -0.01495 D50 -1.98733 -0.02083 0.00000 -0.05976 -0.05986 -2.04719 D51 1.12935 -0.01827 0.00000 -0.02162 -0.02152 1.10783 D52 -0.01486 0.00027 0.00000 0.00413 0.00405 -0.01081 D53 3.11090 -0.00495 0.00000 -0.00277 -0.00272 3.10818 D54 -3.06798 0.01710 0.00000 0.02006 0.01965 -3.04833 D55 0.05778 0.01189 0.00000 0.01316 0.01288 0.07066 D56 0.01232 0.00190 0.00000 0.00486 0.00493 0.01725 D57 -3.11426 0.00633 0.00000 0.01097 0.01073 -3.10353 D58 -0.00561 -0.00298 0.00000 -0.01126 -0.01136 -0.01696 D59 -3.13872 -0.00163 0.00000 -0.00764 -0.00807 3.13640 Item Value Threshold Converged? Maximum Force 0.139222 0.000450 NO RMS Force 0.035998 0.000300 NO Maximum Displacement 0.177855 0.001800 NO RMS Displacement 0.051425 0.001200 NO Predicted change in Energy=-4.621101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049756 0.643393 -0.893276 2 6 0 1.390666 -0.577419 -0.408413 3 6 0 0.410662 -1.411422 0.102209 4 6 0 -0.645905 -0.601535 0.961573 5 6 0 -1.211964 0.513591 0.080251 6 6 0 -0.264958 0.924589 -1.239461 7 1 0 1.824364 1.306375 -1.314803 8 1 0 2.220621 -1.151016 -0.860268 9 1 0 0.638564 -2.403917 0.521358 10 1 0 -1.472684 -1.333452 1.150707 11 1 0 -0.306372 -0.207929 1.946843 12 1 0 -1.757979 1.276074 0.672435 13 1 0 -1.971086 0.044713 -0.608621 14 1 0 -0.488568 1.927324 -1.637903 15 6 0 -0.621865 -1.500524 -1.538172 16 6 0 -1.120407 -0.474654 -2.309068 17 6 0 -0.511960 -0.587229 -3.662127 18 8 0 0.365273 -1.704113 -3.640879 19 6 0 0.315150 -2.304695 -2.350275 20 8 0 0.965550 -3.286262 -2.053493 21 8 0 -0.697699 0.090183 -4.650954 22 1 0 -0.934723 -1.625853 -0.509453 23 1 0 -1.907959 0.243232 -2.032179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357090 0.000000 3 C 2.371012 1.384451 0.000000 4 C 2.804563 2.454601 1.584537 0.000000 5 C 2.465761 2.864049 2.517752 1.529921 0.000000 6 C 1.388304 2.384902 2.777317 2.705314 1.675524 7 H 1.103289 2.135021 3.375336 3.863190 3.434234 8 H 2.142876 1.105447 2.066428 3.440640 3.929139 9 H 3.384726 2.183169 1.101214 2.256597 3.482942 10 H 3.801116 3.346821 2.156947 1.120284 2.150679 11 H 3.260384 2.926379 2.316292 1.113986 2.196554 12 H 3.276448 3.810202 3.500115 2.201301 1.109141 13 H 3.092723 3.424691 2.880683 2.153892 1.127235 14 H 2.137613 3.364060 3.870895 3.630036 2.339657 15 C 2.794027 2.485710 1.940335 2.656592 2.650315 16 C 2.822074 3.150958 3.005988 3.307317 2.587249 17 C 3.408801 3.769182 3.962417 4.625662 3.963232 18 O 3.678128 3.573472 3.754787 4.839496 4.610064 19 C 3.369528 2.812658 2.611845 3.846130 4.022719 20 O 4.098217 3.197630 2.910322 4.346857 4.871685 21 O 4.180884 4.775575 5.106451 5.655229 4.777871 22 H 3.038906 2.552813 1.493376 1.815643 2.236478 23 H 3.194575 3.767096 3.559424 3.356928 2.240506 6 7 8 9 10 6 C 0.000000 7 H 2.125253 0.000000 8 H 3.260372 2.530295 0.000000 9 H 3.872439 4.306260 2.445722 0.000000 10 H 3.502892 4.890598 4.209252 2.449355 0.000000 11 H 3.381840 4.179891 3.892940 2.783392 1.805800 12 H 2.451122 4.096732 4.906038 4.394153 2.668289 13 H 2.020648 4.061518 4.366178 3.752721 2.289755 14 H 1.101924 2.416532 4.173799 4.969153 4.401987 15 C 2.469368 3.729960 2.943032 2.578074 2.825221 16 C 1.957992 3.582220 3.703911 3.850630 3.582133 17 C 2.866341 3.814980 3.954146 4.703787 4.964193 18 O 3.615808 4.074629 3.388219 4.229495 5.145364 19 C 3.463914 4.048426 2.679910 2.891491 4.049264 20 O 4.461845 4.730278 2.749230 2.741407 4.474969 21 O 3.538613 4.355437 4.942315 5.895673 6.023837 22 H 2.736101 4.105984 3.210099 2.035482 1.769472 23 H 1.947332 3.946534 4.512481 4.473560 3.578570 11 12 13 14 15 11 H 0.000000 12 H 2.435887 0.000000 13 H 3.060309 1.789628 0.000000 14 H 4.176470 2.715362 2.607970 0.000000 15 C 3.730370 3.726531 2.252159 3.431888 0.000000 16 C 4.341264 3.515808 1.971020 2.572777 1.376675 17 C 5.625538 4.879845 3.442717 3.228158 2.314599 18 O 5.823427 5.656358 4.208510 4.234181 2.331794 19 C 4.821611 5.124114 3.712136 4.366167 1.477904 20 O 5.205440 5.971868 4.669784 5.428503 2.444239 21 O 6.616111 5.555988 4.238401 3.535152 3.496500 22 H 2.904947 3.239721 1.968419 3.754666 1.082520 23 H 4.312915 2.898998 1.438720 2.237474 2.222334 16 17 18 19 20 16 C 0.000000 17 C 1.487833 0.000000 18 O 2.343615 1.420359 0.000000 19 C 2.326278 2.314034 1.424383 0.000000 20 O 3.510224 3.472105 2.320198 1.214320 0.000000 21 O 2.445844 1.212916 2.317253 3.471949 4.573137 22 H 2.144377 3.346165 3.391451 2.326292 2.958387 23 H 1.101030 2.301132 3.398184 3.396370 4.551356 21 22 23 21 O 0.000000 22 H 4.489208 0.000000 23 H 2.888968 2.599877 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017313 -0.599782 1.555857 2 6 0 1.201695 0.720230 1.300384 3 6 0 1.528087 1.132567 0.019701 4 6 0 2.572710 0.149998 -0.654153 5 6 0 1.983092 -1.261180 -0.614350 6 6 0 0.773023 -1.492665 0.521223 7 1 0 0.742752 -0.932863 2.571200 8 1 0 0.612669 1.485492 1.838376 9 1 0 1.703330 2.189648 -0.234347 10 1 0 2.606428 0.470494 -1.727085 11 1 0 3.614538 0.166310 -0.260081 12 1 0 2.745958 -2.037633 -0.827309 13 1 0 1.221360 -1.330479 -1.442372 14 1 0 0.620187 -2.552362 0.781835 15 6 0 -0.066554 0.407084 -0.814383 16 6 0 -0.570643 -0.872869 -0.761021 17 6 0 -1.926089 -0.801353 -0.151679 18 8 0 -2.180432 0.561365 0.157719 19 6 0 -1.061327 1.342794 -0.249517 20 8 0 -1.011661 2.547899 -0.108700 21 8 0 -2.728880 -1.687550 0.051666 22 1 0 0.912384 0.602257 -1.233237 23 1 0 -0.119665 -1.783512 -1.184831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980510 0.8472652 0.6401975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4546525155 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.134679915777 A.U. after 16 cycles Convg = 0.4925D-08 -V/T = 1.0009 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 0.032331173 0.024894275 -0.037666500 2 6 0.029398021 -0.027682265 -0.018845013 3 6 -0.003069459 0.045980008 0.083715451 4 6 0.009961799 0.003831063 -0.018571969 5 6 0.010675175 -0.002779385 -0.043058332 6 6 -0.037553791 0.027760827 0.093995137 7 1 0.005028802 0.000022691 0.000405068 8 1 0.019795809 0.010651009 0.012052005 9 1 -0.000446663 -0.005498419 -0.009078075 10 1 -0.005742970 0.001111939 0.012630173 11 1 0.009844509 -0.003397917 -0.005321978 12 1 0.016927596 0.009892294 -0.004779405 13 1 -0.030521046 0.003491794 0.039572467 14 1 -0.005855656 -0.005964300 -0.005334377 15 6 0.006976049 -0.064607286 -0.009687833 16 6 0.025964274 0.064748890 -0.008199402 17 6 -0.002265212 -0.012440629 0.019874963 18 8 0.003004287 -0.002716924 -0.005688495 19 6 -0.024898929 0.015579491 -0.006103951 20 8 0.012474578 -0.009174639 -0.014684065 21 8 0.010538111 -0.004833669 -0.015336585 22 1 -0.056520091 -0.054920920 -0.021752192 23 1 -0.026046366 -0.013947926 -0.038137092 ------------------------------------------------------------------- Cartesian Forces: Max 0.093995137 RMS 0.027551538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112683839 RMS 0.029413663 Search for a saddle point. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.65145 -0.04074 -0.01412 -0.00034 0.00374 Eigenvalues --- 0.00422 0.00857 0.00920 0.01229 0.01609 Eigenvalues --- 0.01992 0.02370 0.03227 0.03601 0.04473 Eigenvalues --- 0.04556 0.04618 0.04972 0.05551 0.05747 Eigenvalues --- 0.05955 0.06281 0.06731 0.07791 0.08918 Eigenvalues --- 0.09150 0.10782 0.11432 0.11819 0.12393 Eigenvalues --- 0.12846 0.15568 0.16690 0.17264 0.18785 Eigenvalues --- 0.20888 0.21351 0.25123 0.26383 0.28163 Eigenvalues --- 0.29475 0.30078 0.31085 0.32410 0.32680 Eigenvalues --- 0.34705 0.34868 0.35461 0.35680 0.35955 Eigenvalues --- 0.36218 0.38004 0.39568 0.45599 0.52513 Eigenvalues --- 0.56788 0.71716 0.76045 0.89246 1.06680 Eigenvalues --- 1.21086 1.22151 3.560971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 D21 1 0.60573 -0.24507 0.23064 -0.19550 -0.16893 R1 R4 A29 A30 D26 1 0.16560 -0.16375 0.15994 -0.15756 0.15729 RFO step: Lambda0=4.858278416D-03 Lambda=-1.44320379D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.04309819 RMS(Int)= 0.00122957 Iteration 2 RMS(Cart)= 0.00200664 RMS(Int)= 0.00026726 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00026725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56453 0.04067 0.00000 0.00382 0.00397 2.56850 R2 2.62351 0.03553 0.00000 0.02440 0.02459 2.64811 R3 2.08491 0.00339 0.00000 -0.00256 -0.00256 2.08235 R4 2.61623 0.04706 0.00000 0.01521 0.01520 2.63143 R5 2.08899 0.00441 0.00000 0.00065 0.00065 2.08964 R6 2.99434 0.01201 0.00000 -0.04335 -0.04338 2.95096 R7 2.08099 0.00141 0.00000 -0.00186 -0.00186 2.07913 R8 2.82207 0.09840 0.00000 0.10766 0.10766 2.92974 R9 2.89113 -0.01198 0.00000 -0.00324 -0.00344 2.88769 R10 2.11703 0.00564 0.00000 0.00219 0.00219 2.11922 R11 2.10513 -0.00291 0.00000 0.00072 0.00072 2.10585 R12 3.16628 -0.03425 0.00000 -0.06377 -0.06384 3.10244 R13 2.09597 -0.00408 0.00000 -0.00099 -0.00099 2.09498 R14 2.13017 -0.00508 0.00000 0.01621 0.01621 2.14638 R15 2.08233 -0.00231 0.00000 0.00408 0.00408 2.08642 R16 2.60154 0.07113 0.00000 0.02539 0.02553 2.62707 R17 2.79283 0.01506 0.00000 -0.00824 -0.00826 2.78458 R18 2.04567 0.07258 0.00000 -0.01251 -0.01251 2.03315 R19 2.81160 0.00833 0.00000 0.00364 0.00375 2.81534 R20 2.08065 -0.00005 0.00000 0.00539 0.00539 2.08603 R21 2.68409 -0.02113 0.00000 -0.00799 -0.00806 2.67603 R22 2.29208 0.00819 0.00000 0.00240 0.00240 2.29448 R23 2.69169 -0.01659 0.00000 -0.00235 -0.00250 2.68919 R24 2.29473 0.01051 0.00000 0.00285 0.00285 2.29758 A1 2.10504 0.02003 0.00000 -0.01721 -0.01746 2.08757 A2 2.09521 -0.01488 0.00000 0.01421 0.01415 2.10936 A3 2.03520 0.00597 0.00000 0.01230 0.01215 2.04735 A4 2.08963 -0.01078 0.00000 -0.00253 -0.00280 2.08683 A5 2.10521 0.02005 0.00000 -0.00590 -0.00618 2.09903 A6 1.94941 -0.00208 0.00000 0.02259 0.02274 1.97215 A7 1.94350 -0.04616 0.00000 0.00911 0.00941 1.95291 A8 2.13746 0.02576 0.00000 0.00731 0.00656 2.14402 A9 2.18114 -0.02061 0.00000 -0.03048 -0.03161 2.14953 A10 1.97385 -0.00359 0.00000 0.00462 0.00451 1.97836 A11 1.26065 0.11268 0.00000 0.04376 0.04462 1.30528 A12 1.78537 -0.03615 0.00000 -0.01927 -0.02006 1.76532 A13 1.88266 0.05370 0.00000 0.01302 0.01299 1.89565 A14 1.82320 0.00221 0.00000 0.01511 0.01519 1.83839 A15 2.04546 -0.03402 0.00000 -0.02411 -0.02411 2.02135 A16 1.87590 -0.01020 0.00000 -0.00899 -0.00898 1.86693 A17 1.94414 -0.01647 0.00000 0.00657 0.00651 1.95065 A18 1.88227 0.00615 0.00000 -0.00082 -0.00075 1.88151 A19 2.00799 -0.01335 0.00000 -0.00440 -0.00471 2.00328 A20 1.95589 0.01725 0.00000 0.01177 0.01167 1.96756 A21 1.87342 -0.01579 0.00000 -0.02221 -0.02211 1.85131 A22 2.12957 -0.01247 0.00000 -0.01850 -0.01832 2.11125 A23 1.57211 0.03687 0.00000 0.04567 0.04584 1.61796 A24 1.85533 -0.01100 0.00000 -0.00896 -0.00880 1.84652 A25 1.86414 0.00054 0.00000 0.02918 0.02955 1.89369 A26 2.05630 -0.00293 0.00000 -0.01933 -0.01938 2.03691 A27 1.97504 -0.00078 0.00000 -0.00305 -0.00307 1.97197 A28 1.90432 -0.03222 0.00000 -0.00072 -0.00067 1.90365 A29 2.11035 0.07873 0.00000 -0.00028 -0.00066 2.10969 A30 2.26846 -0.04653 0.00000 0.00141 0.00104 2.26950 A31 1.88049 -0.00797 0.00000 -0.01135 -0.01161 1.86888 A32 2.21940 0.03180 0.00000 0.00607 0.00516 2.22456 A33 2.17797 -0.02558 0.00000 -0.00120 -0.00203 2.17594 A34 1.87388 0.01427 0.00000 0.00736 0.00753 1.88141 A35 2.26077 0.01283 0.00000 0.01298 0.01286 2.27363 A36 2.14831 -0.02719 0.00000 -0.02054 -0.02065 2.12766 A37 1.90009 0.00170 0.00000 0.00007 0.00000 1.90009 A38 1.86583 0.02418 0.00000 0.00464 0.00464 1.87046 A39 2.27198 0.00920 0.00000 0.01773 0.01772 2.28970 A40 2.14531 -0.03340 0.00000 -0.02243 -0.02244 2.12287 A41 1.68327 -0.03088 0.00000 0.01943 0.01943 1.70270 D1 -0.32255 0.04938 0.00000 0.03473 0.03447 -0.28808 D2 2.23200 0.06244 0.00000 0.06921 0.06876 2.30076 D3 -3.12613 0.01012 0.00000 0.00047 0.00043 -3.12570 D4 -0.57158 0.02318 0.00000 0.03495 0.03471 -0.53686 D5 0.90744 -0.01410 0.00000 -0.02518 -0.02505 0.88239 D6 -3.13119 -0.01705 0.00000 -0.01829 -0.01817 3.13382 D7 -2.56099 0.01983 0.00000 0.00857 0.00845 -2.55255 D8 -0.31644 0.01688 0.00000 0.01545 0.01532 -0.30112 D9 -0.70859 -0.01141 0.00000 0.00057 0.00051 -0.70808 D10 -3.12432 0.02587 0.00000 -0.02988 -0.03007 3.12880 D11 0.73543 0.09379 0.00000 0.05228 0.05195 0.78739 D12 2.97167 -0.03073 0.00000 -0.02295 -0.02307 2.94861 D13 0.55595 0.00655 0.00000 -0.05339 -0.05364 0.50230 D14 -1.86749 0.07447 0.00000 0.02877 0.02837 -1.83911 D15 0.96962 0.00540 0.00000 -0.01183 -0.01198 0.95764 D16 2.96188 0.01781 0.00000 -0.00938 -0.00920 2.95268 D17 -1.24031 0.00737 0.00000 -0.01340 -0.01327 -1.25358 D18 -2.82654 -0.01309 0.00000 0.01655 0.01619 -2.81035 D19 -0.83428 -0.00068 0.00000 0.01901 0.01897 -0.81531 D20 1.24671 -0.01111 0.00000 0.01499 0.01490 1.26161 D21 -1.14911 -0.00818 0.00000 0.01092 0.01051 -1.13860 D22 0.84314 0.00422 0.00000 0.01338 0.01329 0.85643 D23 2.92414 -0.00621 0.00000 0.00936 0.00922 2.93336 D24 0.56173 0.03667 0.00000 -0.07604 -0.07520 0.48653 D25 2.37744 0.05530 0.00000 -0.03205 -0.03223 2.34521 D26 -1.97556 0.07358 0.00000 -0.01723 -0.01789 -1.99345 D27 -0.35465 0.00111 0.00000 0.01449 0.01453 -0.34012 D28 -2.88837 0.01744 0.00000 0.03680 0.03696 -2.85141 D29 1.36412 0.03088 0.00000 0.05466 0.05470 1.41882 D30 -2.31160 -0.02187 0.00000 -0.00476 -0.00479 -2.31639 D31 1.43787 -0.00554 0.00000 0.01755 0.01764 1.45551 D32 -0.59283 0.00789 0.00000 0.03541 0.03538 -0.55745 D33 1.91326 -0.01381 0.00000 -0.00199 -0.00203 1.91123 D34 -0.62045 0.00252 0.00000 0.02032 0.02040 -0.60005 D35 -2.65115 0.01595 0.00000 0.03818 0.03813 -2.61302 D36 -0.49273 -0.00919 0.00000 -0.00899 -0.00869 -0.50142 D37 -2.78358 -0.00512 0.00000 -0.00512 -0.00509 -2.78867 D38 1.97470 -0.01612 0.00000 -0.02155 -0.02120 1.95351 D39 -0.31615 -0.01206 0.00000 -0.01768 -0.01759 -0.33374 D40 -2.39939 -0.00763 0.00000 -0.00611 -0.00601 -2.40540 D41 1.59295 -0.00357 0.00000 -0.00224 -0.00241 1.59054 D42 0.00036 -0.00169 0.00000 0.01389 0.01383 0.01418 D43 3.03469 -0.02141 0.00000 -0.05151 -0.05167 2.98301 D44 -3.13035 0.00040 0.00000 -0.02259 -0.02260 3.13024 D45 -0.09602 -0.01932 0.00000 -0.08800 -0.08810 -0.18412 D46 0.01017 0.00250 0.00000 -0.01144 -0.01147 -0.00130 D47 3.13883 0.00055 0.00000 -0.01730 -0.01733 3.12150 D48 3.13957 0.00120 0.00000 0.02939 0.02934 -3.11427 D49 -0.01495 -0.00075 0.00000 0.02353 0.02348 0.00853 D50 -2.04719 -0.00893 0.00000 0.07251 0.07250 -1.97469 D51 1.10783 -0.00672 0.00000 0.02755 0.02756 1.13538 D52 -0.01081 0.00028 0.00000 -0.01142 -0.01138 -0.02219 D53 3.10818 -0.00434 0.00000 -0.02221 -0.02216 3.08602 D54 -3.04833 0.01504 0.00000 0.05145 0.05124 -2.99709 D55 0.07066 0.01042 0.00000 0.04067 0.04046 0.11112 D56 0.01725 0.00138 0.00000 0.00426 0.00430 0.02155 D57 -3.10353 0.00504 0.00000 0.01368 0.01350 -3.09004 D58 -0.01696 -0.00247 0.00000 0.00397 0.00402 -0.01294 D59 3.13640 -0.00105 0.00000 0.00896 0.00887 -3.13792 Item Value Threshold Converged? Maximum Force 0.112684 0.000450 NO RMS Force 0.029414 0.000300 NO Maximum Displacement 0.164129 0.001800 NO RMS Displacement 0.042716 0.001200 NO Predicted change in Energy=-4.081526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037149 0.622086 -0.933720 2 6 0 1.386425 -0.583322 -0.411799 3 6 0 0.405771 -1.402787 0.141227 4 6 0 -0.632437 -0.587093 0.975074 5 6 0 -1.212751 0.514108 0.088686 6 6 0 -0.307101 0.885249 -1.229408 7 1 0 1.793433 1.280961 -1.389984 8 1 0 2.233502 -1.151326 -0.839118 9 1 0 0.626185 -2.392858 0.567468 10 1 0 -1.466208 -1.304412 1.193971 11 1 0 -0.265301 -0.184529 1.947166 12 1 0 -1.725133 1.306727 0.670280 13 1 0 -2.020353 0.019877 -0.538679 14 1 0 -0.537954 1.881999 -1.644372 15 6 0 -0.641820 -1.527099 -1.557889 16 6 0 -1.107743 -0.455171 -2.310549 17 6 0 -0.463759 -0.548823 -3.650722 18 8 0 0.397748 -1.672655 -3.639366 19 6 0 0.307664 -2.308738 -2.369570 20 8 0 0.958060 -3.301639 -2.106195 21 8 0 -0.610846 0.137028 -4.641795 22 1 0 -0.961409 -1.667498 -0.540190 23 1 0 -1.926646 0.239367 -2.054487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359192 0.000000 3 C 2.377869 1.392495 0.000000 4 C 2.809471 2.449333 1.561581 0.000000 5 C 2.473666 2.865406 2.509355 1.528101 0.000000 6 C 1.401318 2.386045 2.760785 2.670838 1.641743 7 H 1.101934 2.144307 3.387140 3.868846 3.436811 8 H 2.141309 1.105789 2.089236 3.438496 3.938420 9 H 3.392985 2.193479 1.100229 2.238539 3.472948 10 H 3.808577 3.352012 2.149943 1.121444 2.143108 11 H 3.262899 2.907224 2.279453 1.114365 2.199933 12 H 3.266765 3.798022 3.487423 2.207587 1.108617 13 H 3.141184 3.462093 2.893497 2.141535 1.135814 14 H 2.138541 3.361589 3.856009 3.600950 2.308672 15 C 2.797770 2.513566 1.999974 2.701777 2.683970 16 C 2.767075 3.137284 3.033135 3.322445 2.589760 17 C 3.317507 3.730280 3.982991 4.629028 3.959038 18 O 3.604884 3.547015 3.790221 4.851060 4.612376 19 C 3.344180 2.823765 2.671043 3.877433 4.040191 20 O 4.095921 3.231675 2.993587 4.403709 4.908141 21 O 4.086685 4.732954 5.126582 5.663394 4.783506 22 H 3.064522 2.589256 1.550349 1.889848 2.284309 23 H 3.191657 3.788361 3.599722 3.396506 2.275592 6 7 8 9 10 6 C 0.000000 7 H 2.143506 0.000000 8 H 3.279425 2.532417 0.000000 9 H 3.853021 4.323313 2.470496 0.000000 10 H 3.465676 4.897574 4.224303 2.440354 0.000000 11 H 3.352133 4.186003 3.865500 2.752277 1.806549 12 H 2.407753 4.077458 4.898071 4.384769 2.675695 13 H 2.039904 4.106096 4.422360 3.748202 2.250087 14 H 1.104083 2.421018 4.186940 4.951955 4.367042 15 C 2.457510 3.720732 2.987526 2.621930 2.881308 16 C 1.899110 3.504057 3.716673 3.878676 3.623723 17 C 2.818486 3.681570 3.942504 4.730917 5.004684 18 O 3.584352 3.966296 3.388682 4.274147 5.193369 19 C 3.446658 4.006624 2.718590 2.955457 4.105376 20 O 4.460876 4.712857 2.802870 2.843326 4.555994 21 O 3.506634 4.202787 4.920419 5.921739 6.071701 22 H 2.723905 4.123678 3.250115 2.067247 1.842273 23 H 1.928949 3.919882 4.551700 4.507793 3.625980 11 12 13 14 15 11 H 0.000000 12 H 2.446506 0.000000 13 H 3.049823 1.790174 0.000000 14 H 4.152593 2.664197 2.624417 0.000000 15 C 3.772223 3.764157 2.309172 3.411776 0.000000 16 C 4.348689 3.517215 2.048915 2.496160 1.390184 17 C 5.613238 4.868798 3.525793 3.152751 2.317041 18 O 5.819235 5.652999 4.280904 4.182237 2.331188 19 C 4.845076 5.142425 3.767528 4.336272 1.473535 20 O 5.257635 6.012103 4.728691 5.414928 2.451377 21 O 6.605847 5.552295 4.340046 3.469118 3.504391 22 H 2.978373 3.300687 1.992135 3.741319 1.075899 23 H 4.353502 2.933295 1.534480 2.189726 2.240042 16 17 18 19 20 16 C 0.000000 17 C 1.489815 0.000000 18 O 2.348303 1.416094 0.000000 19 C 2.332932 2.309490 1.423060 0.000000 20 O 3.523022 3.461954 2.306111 1.215826 0.000000 21 O 2.456077 1.214188 2.301538 3.462432 4.551391 22 H 2.150656 3.342828 3.384113 2.316972 2.967683 23 H 1.103880 2.304180 3.401540 3.403565 4.567595 21 22 23 21 O 0.000000 22 H 4.494705 0.000000 23 H 2.904474 2.619334 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 0.948694 -0.604457 1.543185 2 6 0 1.169919 0.717275 1.316280 3 6 0 1.563778 1.140453 0.049457 4 6 0 2.602657 0.167343 -0.592665 5 6 0 2.012756 -1.242299 -0.596897 6 6 0 0.776130 -1.473889 0.457826 7 1 0 0.622052 -0.961003 2.533356 8 1 0 0.590579 1.481805 1.866397 9 1 0 1.745864 2.197189 -0.196827 10 1 0 2.688291 0.489486 -1.663425 11 1 0 3.624458 0.186327 -0.148399 12 1 0 2.779091 -2.026920 -0.758552 13 1 0 1.324044 -1.292252 -1.498703 14 1 0 0.606961 -2.538434 0.696835 15 6 0 -0.074534 0.426175 -0.848116 16 6 0 -0.545640 -0.879381 -0.769408 17 6 0 -1.897873 -0.819806 -0.146942 18 8 0 -2.176400 0.535577 0.154193 19 6 0 -1.080466 1.336507 -0.273050 20 8 0 -1.075376 2.542933 -0.122240 21 8 0 -2.701451 -1.703704 0.070403 22 1 0 0.897519 0.638668 -1.257407 23 1 0 -0.105569 -1.780832 -1.230142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3034339 0.8469663 0.6395307 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2792993202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.956613607427E-01 A.U. after 15 cycles Convg = 0.5344D-08 -V/T = 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024427832 0.018003084 -0.031282623 2 6 0.024510349 -0.025516822 -0.019432243 3 6 -0.000542812 0.044433055 0.067540352 4 6 0.005725637 0.002244190 -0.015942893 5 6 0.005093537 -0.008474156 -0.045265044 6 6 -0.029669066 0.024255736 0.079955827 7 1 0.004031406 -0.000177235 0.000408603 8 1 0.016944973 0.009908012 0.012219269 9 1 0.000359553 -0.005368996 -0.009014489 10 1 -0.004021778 0.000808810 0.011164275 11 1 0.008220549 -0.002297634 -0.004354043 12 1 0.015874813 0.008815551 -0.003949939 13 1 -0.022838406 0.005674358 0.034892159 14 1 -0.004828447 -0.004410605 -0.004117050 15 6 0.004744912 -0.053014026 -0.008613405 16 6 0.030194460 0.065069303 0.005837813 17 6 -0.004140871 -0.011034551 0.014916862 18 8 0.002707440 -0.002331322 -0.005212177 19 6 -0.020739316 0.012729744 -0.003589338 20 8 0.010143072 -0.006638473 -0.012641153 21 8 0.009580269 -0.003822644 -0.012003019 22 1 -0.050591416 -0.051616465 -0.015639378 23 1 -0.025186690 -0.017238914 -0.035878366 ------------------------------------------------------------------- Cartesian Forces: Max 0.079955827 RMS 0.024309007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087777775 RMS 0.023086099 Search for a saddle point. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.64852 -0.03057 -0.00549 -0.00067 0.00420 Eigenvalues --- 0.00571 0.00827 0.01001 0.01238 0.01855 Eigenvalues --- 0.02160 0.02341 0.03506 0.03912 0.04456 Eigenvalues --- 0.04535 0.04831 0.04951 0.05722 0.05855 Eigenvalues --- 0.05939 0.06481 0.06884 0.07827 0.08897 Eigenvalues --- 0.09201 0.10612 0.11447 0.11967 0.12373 Eigenvalues --- 0.12788 0.15581 0.16517 0.17633 0.18982 Eigenvalues --- 0.20833 0.21342 0.25171 0.26358 0.28154 Eigenvalues --- 0.29652 0.30103 0.31086 0.32425 0.32659 Eigenvalues --- 0.34705 0.34911 0.35458 0.35697 0.36029 Eigenvalues --- 0.36216 0.37978 0.39571 0.45616 0.52468 Eigenvalues --- 0.56750 0.71692 0.76045 0.89228 1.06904 Eigenvalues --- 1.21087 1.22155 3.554011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 D21 1 0.59954 -0.24841 0.21081 -0.19991 -0.17035 R4 D45 R1 A29 A30 1 -0.16571 0.16486 0.16447 0.16253 -0.15841 RFO step: Lambda0=8.949638039D-04 Lambda=-1.09955981D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.03589240 RMS(Int)= 0.00065051 Iteration 2 RMS(Cart)= 0.00101342 RMS(Int)= 0.00022425 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00022425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56850 0.03117 0.00000 0.00458 0.00465 2.57315 R2 2.64811 0.02939 0.00000 0.01664 0.01693 2.66504 R3 2.08235 0.00249 0.00000 -0.00331 -0.00331 2.07904 R4 2.63143 0.03713 0.00000 0.01527 0.01512 2.64655 R5 2.08964 0.00317 0.00000 0.00171 0.00171 2.09135 R6 2.95096 0.00806 0.00000 -0.00783 -0.00779 2.94317 R7 2.07913 0.00141 0.00000 0.00115 0.00115 2.08028 R8 2.92974 0.08177 0.00000 0.05794 0.05794 2.98767 R9 2.88769 -0.00849 0.00000 0.00904 0.00886 2.89656 R10 2.11922 0.00465 0.00000 0.00140 0.00140 2.12062 R11 2.10585 -0.00192 0.00000 -0.00005 -0.00005 2.10580 R12 3.10244 -0.03149 0.00000 -0.15907 -0.15913 2.94331 R13 2.09498 -0.00311 0.00000 0.00147 0.00147 2.09645 R14 2.14638 -0.00550 0.00000 0.00284 0.00284 2.14922 R15 2.08642 -0.00142 0.00000 0.00074 0.00074 2.08716 R16 2.62707 0.05684 0.00000 0.01145 0.01147 2.63854 R17 2.78458 0.01093 0.00000 0.00553 0.00551 2.79009 R18 2.03315 0.05413 0.00000 0.00017 0.00017 2.03333 R19 2.81534 0.00709 0.00000 -0.00126 -0.00123 2.81411 R20 2.08603 -0.00048 0.00000 -0.00845 -0.00845 2.07758 R21 2.67603 -0.01640 0.00000 -0.00346 -0.00347 2.67256 R22 2.29448 0.00648 0.00000 0.00173 0.00173 2.29621 R23 2.68919 -0.01280 0.00000 -0.00722 -0.00726 2.68194 R24 2.29758 0.00811 0.00000 0.00151 0.00151 2.29909 A1 2.08757 0.01436 0.00000 -0.02460 -0.02489 2.06269 A2 2.10936 -0.01120 0.00000 0.01556 0.01550 2.12486 A3 2.04735 0.00482 0.00000 0.01781 0.01766 2.06501 A4 2.08683 -0.00953 0.00000 0.00667 0.00626 2.09309 A5 2.09903 0.01545 0.00000 -0.00688 -0.00693 2.09210 A6 1.97215 0.00006 0.00000 -0.00021 0.00015 1.97230 A7 1.95291 -0.03408 0.00000 -0.02052 -0.02058 1.93233 A8 2.14402 0.01810 0.00000 -0.01935 -0.01943 2.12459 A9 2.14953 -0.01824 0.00000 0.04396 0.04373 2.19325 A10 1.97836 -0.00038 0.00000 0.01533 0.01472 1.99308 A11 1.30528 0.08778 0.00000 -0.00418 -0.00324 1.30204 A12 1.76532 -0.02847 0.00000 -0.00293 -0.00313 1.76219 A13 1.89565 0.04050 0.00000 -0.00567 -0.00550 1.89015 A14 1.83839 0.00317 0.00000 0.01978 0.01966 1.85805 A15 2.02135 -0.02741 0.00000 -0.01092 -0.01095 2.01040 A16 1.86693 -0.00816 0.00000 0.00664 0.00683 1.87376 A17 1.95065 -0.01146 0.00000 -0.00125 -0.00171 1.94895 A18 1.88151 0.00440 0.00000 -0.00586 -0.00576 1.87576 A19 2.00328 -0.00950 0.00000 0.01477 0.01456 2.01784 A20 1.96756 0.01297 0.00000 -0.00058 -0.00071 1.96685 A21 1.85131 -0.01212 0.00000 -0.01430 -0.01473 1.83657 A22 2.11125 -0.01144 0.00000 -0.02681 -0.02671 2.08453 A23 1.61796 0.03067 0.00000 0.04534 0.04552 1.66348 A24 1.84652 -0.00847 0.00000 -0.01212 -0.01192 1.83460 A25 1.89369 0.00186 0.00000 0.04236 0.04253 1.93622 A26 2.03691 -0.00276 0.00000 -0.00992 -0.01034 2.02658 A27 1.97197 -0.00080 0.00000 -0.00159 -0.00191 1.97006 A28 1.90365 -0.02454 0.00000 -0.00751 -0.00746 1.89619 A29 2.10969 0.05826 0.00000 -0.00327 -0.00330 2.10640 A30 2.26950 -0.03374 0.00000 0.01080 0.01078 2.28027 A31 1.86888 -0.00712 0.00000 -0.00126 -0.00135 1.86752 A32 2.22456 0.02482 0.00000 0.00404 0.00378 2.22834 A33 2.17594 -0.02068 0.00000 -0.00826 -0.00846 2.16749 A34 1.88141 0.01139 0.00000 0.00421 0.00424 1.88566 A35 2.27363 0.01089 0.00000 0.01415 0.01412 2.28776 A36 2.12766 -0.02237 0.00000 -0.01853 -0.01855 2.10911 A37 1.90009 0.00142 0.00000 -0.00126 -0.00128 1.89881 A38 1.87046 0.01882 0.00000 0.00588 0.00585 1.87632 A39 2.28970 0.00840 0.00000 0.01171 0.01172 2.30142 A40 2.12287 -0.02724 0.00000 -0.01766 -0.01765 2.10522 A41 1.70270 -0.03686 0.00000 -0.05132 -0.05132 1.65138 D1 -0.28808 0.03824 0.00000 0.07249 0.07209 -0.21598 D2 2.30076 0.05034 0.00000 0.07162 0.07110 2.37187 D3 -3.12570 0.00695 0.00000 0.03613 0.03604 -3.08966 D4 -0.53686 0.01904 0.00000 0.03525 0.03505 -0.50181 D5 0.88239 -0.01219 0.00000 -0.03572 -0.03557 0.84682 D6 3.13382 -0.01390 0.00000 -0.00735 -0.00718 3.12665 D7 -2.55255 0.01517 0.00000 -0.00067 -0.00082 -2.55337 D8 -0.30112 0.01346 0.00000 0.02770 0.02758 -0.27354 D9 -0.70808 -0.00820 0.00000 -0.02650 -0.02665 -0.73473 D10 3.12880 0.01790 0.00000 0.00300 0.00232 3.13112 D11 0.78739 0.07341 0.00000 -0.02898 -0.02944 0.75794 D12 2.94861 -0.02438 0.00000 -0.02348 -0.02342 2.92519 D13 0.50230 0.00172 0.00000 0.00603 0.00554 0.50785 D14 -1.83911 0.05723 0.00000 -0.02595 -0.02621 -1.86533 D15 0.95764 0.00403 0.00000 -0.00147 -0.00181 0.95583 D16 2.95268 0.01457 0.00000 0.01335 0.01331 2.96598 D17 -1.25358 0.00639 0.00000 0.01360 0.01345 -1.24014 D18 -2.81035 -0.01003 0.00000 -0.04089 -0.04138 -2.85172 D19 -0.81531 0.00051 0.00000 -0.02607 -0.02626 -0.84157 D20 1.26161 -0.00767 0.00000 -0.02582 -0.02612 1.23549 D21 -1.13860 -0.00596 0.00000 -0.04937 -0.04964 -1.18824 D22 0.85643 0.00458 0.00000 -0.03455 -0.03452 0.82191 D23 2.93336 -0.00360 0.00000 -0.03430 -0.03438 2.89898 D24 0.48653 0.02335 0.00000 0.02707 0.02728 0.51382 D25 2.34521 0.03691 0.00000 -0.00399 -0.00386 2.34135 D26 -1.99345 0.05184 0.00000 0.01217 0.01183 -1.98163 D27 -0.34012 0.00073 0.00000 0.00215 0.00205 -0.33807 D28 -2.85141 0.01576 0.00000 0.02968 0.02979 -2.82161 D29 1.41882 0.02649 0.00000 0.05312 0.05306 1.47188 D30 -2.31639 -0.01819 0.00000 -0.02135 -0.02153 -2.33792 D31 1.45551 -0.00316 0.00000 0.00618 0.00621 1.46172 D32 -0.55745 0.00758 0.00000 0.02962 0.02948 -0.52797 D33 1.91123 -0.01216 0.00000 -0.01763 -0.01778 1.89346 D34 -0.60005 0.00286 0.00000 0.00990 0.00996 -0.59009 D35 -2.61302 0.01360 0.00000 0.03334 0.03323 -2.57978 D36 -0.50142 -0.00619 0.00000 -0.00660 -0.00609 -0.50751 D37 -2.78867 -0.00339 0.00000 -0.02803 -0.02782 -2.81649 D38 1.95351 -0.01300 0.00000 -0.02455 -0.02420 1.92931 D39 -0.33374 -0.01020 0.00000 -0.04597 -0.04593 -0.37967 D40 -2.40540 -0.00610 0.00000 -0.01656 -0.01675 -2.42215 D41 1.59054 -0.00330 0.00000 -0.03798 -0.03848 1.55206 D42 0.01418 -0.00054 0.00000 -0.00975 -0.00972 0.00446 D43 2.98301 -0.02184 0.00000 -0.04471 -0.04482 2.93819 D44 3.13024 -0.00177 0.00000 -0.00889 -0.00886 3.12138 D45 -0.18412 -0.02307 0.00000 -0.04385 -0.04395 -0.22807 D46 -0.00130 0.00137 0.00000 0.01077 0.01077 0.00946 D47 3.12150 0.00017 0.00000 0.00627 0.00624 3.12774 D48 -3.11427 0.00094 0.00000 0.01012 0.01010 -3.10417 D49 0.00853 -0.00026 0.00000 0.00562 0.00558 0.01411 D50 -1.97469 -0.00506 0.00000 0.01690 0.01689 -1.95780 D51 1.13538 -0.00595 0.00000 0.01759 0.01760 1.15299 D52 -0.02219 -0.00078 0.00000 0.00521 0.00524 -0.01694 D53 3.08602 -0.00437 0.00000 -0.00121 -0.00119 3.08483 D54 -2.99709 0.01415 0.00000 0.03744 0.03731 -2.95977 D55 0.11112 0.01056 0.00000 0.03102 0.03088 0.14200 D56 0.02155 0.00173 0.00000 0.00152 0.00150 0.02304 D57 -3.09004 0.00426 0.00000 0.00659 0.00645 -3.08359 D58 -0.01294 -0.00181 0.00000 -0.00727 -0.00729 -0.02023 D59 -3.13792 -0.00116 0.00000 -0.00365 -0.00372 3.14154 Item Value Threshold Converged? Maximum Force 0.087778 0.000450 NO RMS Force 0.023086 0.000300 NO Maximum Displacement 0.125937 0.001800 NO RMS Displacement 0.036153 0.001200 NO Predicted change in Energy=-2.912088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035696 0.645119 -0.939172 2 6 0 1.383877 -0.563571 -0.417691 3 6 0 0.398309 -1.406369 0.111209 4 6 0 -0.628100 -0.592690 0.953870 5 6 0 -1.187313 0.532357 0.075803 6 6 0 -0.331437 0.901137 -1.172152 7 1 0 1.777989 1.309798 -1.405652 8 1 0 2.246755 -1.116259 -0.835727 9 1 0 0.645183 -2.393525 0.531234 10 1 0 -1.475903 -1.291186 1.183293 11 1 0 -0.242728 -0.204073 1.924551 12 1 0 -1.664492 1.340250 0.667723 13 1 0 -2.035138 0.057028 -0.514745 14 1 0 -0.576603 1.897085 -1.581845 15 6 0 -0.668072 -1.558642 -1.553383 16 6 0 -1.115227 -0.473882 -2.310271 17 6 0 -0.435619 -0.556050 -3.632764 18 8 0 0.419289 -1.682545 -3.616620 19 6 0 0.292386 -2.334897 -2.362618 20 8 0 0.937332 -3.336911 -2.117284 21 8 0 -0.544203 0.129354 -4.630216 22 1 0 -1.010211 -1.701739 -0.543323 23 1 0 -1.955293 0.199666 -2.088192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361655 0.000000 3 C 2.391268 1.400495 0.000000 4 C 2.807846 2.435176 1.557456 0.000000 5 C 2.446357 2.838241 2.504817 1.532792 0.000000 6 C 1.410276 2.378420 2.739366 2.615244 1.557535 7 H 1.100181 2.154275 3.403225 3.869893 3.404723 8 H 2.140051 1.106696 2.097046 3.426598 3.916841 9 H 3.398228 2.189717 1.100839 2.245636 3.482276 10 H 3.816054 3.357219 2.162245 1.122186 2.152934 11 H 3.249062 2.874227 2.268183 1.114341 2.202825 12 H 3.218126 3.754359 3.479766 2.211841 1.109396 13 H 3.155316 3.476238 2.907751 2.135116 1.137318 14 H 2.140083 3.354633 3.837928 3.554079 2.232318 15 C 2.852480 2.547637 1.982731 2.687188 2.701135 16 C 2.785417 3.136148 3.003979 3.302427 2.590572 17 C 3.295909 3.694228 3.928844 4.590818 3.937403 18 O 3.600932 3.523589 3.738104 4.813958 4.595754 19 C 3.385145 2.848103 2.644467 3.857678 4.044324 20 O 4.153816 3.283205 2.997285 4.406055 4.928994 21 O 4.047950 4.684336 5.072266 5.631199 4.766824 22 H 3.138499 2.653840 1.581007 1.901995 2.325052 23 H 3.234918 3.810927 3.599466 3.412245 2.320205 6 7 8 9 10 6 C 0.000000 7 H 2.161297 0.000000 8 H 3.290918 2.535805 0.000000 9 H 3.835376 4.330055 2.462727 0.000000 10 H 3.415290 4.904647 4.238540 2.477769 0.000000 11 H 3.289214 4.179157 3.827368 2.742885 1.803329 12 H 2.314086 4.018766 4.857226 4.392528 2.688090 13 H 2.011792 4.111337 4.451319 3.779339 2.239142 14 H 1.104475 2.433116 4.196222 4.936314 4.315066 15 C 2.511807 3.772663 3.034295 2.601403 2.865924 16 C 1.949441 3.517179 3.726909 3.854637 3.605976 17 C 2.861618 3.652599 3.915659 4.677963 4.981669 18 O 3.635166 3.960879 3.375452 4.214406 5.175334 19 C 3.504038 4.050506 2.763337 2.915868 4.097520 20 O 4.523726 4.775461 2.878936 2.826655 4.571926 21 O 3.549524 4.145339 4.872283 5.866867 6.056640 22 H 2.762449 4.193689 3.322064 2.091308 1.834837 23 H 1.992009 3.954194 4.577940 4.510933 3.626992 11 12 13 14 15 11 H 0.000000 12 H 2.446622 0.000000 13 H 3.038268 1.783891 0.000000 14 H 4.101359 2.560102 2.579116 0.000000 15 C 3.756567 3.785463 2.357547 3.457054 0.000000 16 C 4.332178 3.530044 2.086148 2.538150 1.396256 17 C 5.571790 4.858010 3.557579 3.200627 2.320140 18 O 5.773103 5.642253 4.321106 4.236256 2.335520 19 C 4.817321 5.149664 3.814880 4.390264 1.476453 20 O 5.248204 6.033372 4.787748 5.474797 2.461209 21 O 6.570162 5.548826 4.377810 3.523987 3.511634 22 H 2.987044 3.338923 2.035818 3.770686 1.075991 23 H 4.381551 2.996759 1.581916 2.244639 2.243793 16 17 18 19 20 16 C 0.000000 17 C 1.489163 0.000000 18 O 2.349927 1.414257 0.000000 19 C 2.333986 2.303814 1.419221 0.000000 20 O 3.528056 3.451792 2.292009 1.216625 0.000000 21 O 2.464164 1.215104 2.288815 3.451726 4.530427 22 H 2.154244 3.344758 3.389542 2.325400 2.990663 23 H 1.099407 2.294824 3.393737 3.398732 4.568972 21 22 23 21 O 0.000000 22 H 4.502528 0.000000 23 H 2.908264 2.625861 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 0.967458 -0.637989 1.536406 2 6 0 1.142974 0.697897 1.339664 3 6 0 1.494141 1.177120 0.071431 4 6 0 2.572914 0.264198 -0.583162 5 6 0 2.043752 -1.174315 -0.593994 6 6 0 0.884915 -1.472993 0.402902 7 1 0 0.644834 -1.042636 2.507268 8 1 0 0.549864 1.424170 1.927478 9 1 0 1.633929 2.251562 -0.123192 10 1 0 2.664033 0.595473 -1.651457 11 1 0 3.587287 0.325996 -0.126013 12 1 0 2.848053 -1.925149 -0.735798 13 1 0 1.400273 -1.248876 -1.528802 14 1 0 0.757246 -2.551833 0.602080 15 6 0 -0.091399 0.455976 -0.875793 16 6 0 -0.520178 -0.871027 -0.806921 17 6 0 -1.856032 -0.863377 -0.148860 18 8 0 -2.175914 0.475051 0.177339 19 6 0 -1.124646 1.317999 -0.268150 20 8 0 -1.179712 2.521093 -0.095786 21 8 0 -2.637952 -1.764579 0.081170 22 1 0 0.866396 0.702290 -1.299721 23 1 0 -0.086688 -1.744452 -1.314771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964289 0.8504203 0.6420632 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2325932023 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.689047664624E-01 A.U. after 15 cycles Convg = 0.8077D-08 -V/T = 1.0005 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 0.014516862 0.012589281 -0.026289330 2 6 0.023048478 -0.026011009 -0.023679058 3 6 0.002950552 0.047642821 0.060105311 4 6 0.004349401 0.002488366 -0.013408013 5 6 -0.010413850 -0.015633290 -0.026253387 6 6 -0.006931699 0.025985296 0.058335152 7 1 0.003269830 -0.000507540 0.000078591 8 1 0.015170810 0.009537521 0.012473294 9 1 -0.000980913 -0.004820934 -0.008752396 10 1 -0.002789020 0.001147895 0.009877676 11 1 0.007635088 -0.001903063 -0.003915946 12 1 0.013713629 0.007685246 -0.000948437 13 1 -0.021223509 0.005625669 0.031233108 14 1 -0.004412971 -0.003978176 -0.007298903 15 6 0.009892781 -0.039937380 -0.005165861 16 6 0.028572605 0.056429707 0.005981450 17 6 -0.005522459 -0.009281133 0.011839015 18 8 0.002616963 -0.002111299 -0.004636347 19 6 -0.018365674 0.009081182 -0.002762183 20 8 0.008305249 -0.005077771 -0.010457564 21 8 0.008643338 -0.002944073 -0.009497001 22 1 -0.050611488 -0.050654882 -0.015556453 23 1 -0.021434004 -0.015352434 -0.031302718 ------------------------------------------------------------------- Cartesian Forces: Max 0.060105311 RMS 0.021043436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074807150 RMS 0.019763795 Search for a saddle point. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.65154 -0.02360 -0.01268 0.00170 0.00424 Eigenvalues --- 0.00498 0.00780 0.01026 0.01370 0.01856 Eigenvalues --- 0.02330 0.03003 0.03622 0.03720 0.04512 Eigenvalues --- 0.04706 0.04798 0.05488 0.05637 0.05737 Eigenvalues --- 0.06121 0.06351 0.07071 0.07875 0.09050 Eigenvalues --- 0.09237 0.10985 0.11553 0.12278 0.12602 Eigenvalues --- 0.13718 0.15673 0.17242 0.18338 0.19756 Eigenvalues --- 0.20793 0.21337 0.25151 0.26383 0.28153 Eigenvalues --- 0.29744 0.30135 0.31131 0.32432 0.32657 Eigenvalues --- 0.34704 0.35002 0.35462 0.35688 0.36003 Eigenvalues --- 0.36213 0.37976 0.39566 0.45632 0.52452 Eigenvalues --- 0.56729 0.71654 0.76031 0.89130 1.06822 Eigenvalues --- 1.21087 1.22151 3.567051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60262 -0.24919 -0.20233 0.19830 0.17426 R4 D21 R1 A29 A30 1 -0.16638 -0.16362 0.16290 0.16242 -0.15844 RFO step: Lambda0=3.334774550D-05 Lambda=-9.57624035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.03236029 RMS(Int)= 0.00091501 Iteration 2 RMS(Cart)= 0.00174399 RMS(Int)= 0.00026017 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00026017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57315 0.02454 0.00000 0.01389 0.01406 2.58722 R2 2.66504 0.02207 0.00000 0.00044 0.00056 2.66559 R3 2.07904 0.00187 0.00000 -0.00137 -0.00137 2.07767 R4 2.64655 0.03071 0.00000 -0.00371 -0.00365 2.64290 R5 2.09135 0.00235 0.00000 0.00036 0.00036 2.09172 R6 2.94317 0.00825 0.00000 -0.04162 -0.04172 2.90145 R7 2.08028 0.00076 0.00000 -0.00149 -0.00149 2.07879 R8 2.98767 0.07043 0.00000 0.13135 0.13135 3.11902 R9 2.89656 -0.00908 0.00000 -0.00277 -0.00295 2.89361 R10 2.12062 0.00341 0.00000 0.00132 0.00132 2.12194 R11 2.10580 -0.00143 0.00000 0.00224 0.00224 2.10804 R12 2.94331 -0.00648 0.00000 0.02691 0.02687 2.97018 R13 2.09645 -0.00081 0.00000 0.00243 0.00243 2.09888 R14 2.14922 -0.00275 0.00000 -0.00251 -0.00251 2.14671 R15 2.08716 0.00010 0.00000 0.00049 0.00049 2.08764 R16 2.63854 0.04787 0.00000 0.00394 0.00403 2.64257 R17 2.79009 0.00872 0.00000 -0.00362 -0.00363 2.78646 R18 2.03333 0.04600 0.00000 -0.00516 -0.00516 2.02816 R19 2.81411 0.00524 0.00000 0.00270 0.00276 2.81687 R20 2.07758 0.00065 0.00000 -0.00222 -0.00222 2.07536 R21 2.67256 -0.01312 0.00000 -0.00331 -0.00336 2.66920 R22 2.29621 0.00536 0.00000 0.00139 0.00139 2.29761 R23 2.68194 -0.01003 0.00000 -0.00096 -0.00105 2.68088 R24 2.29909 0.00648 0.00000 0.00123 0.00123 2.30032 A1 2.06269 0.01306 0.00000 -0.01028 -0.01057 2.05212 A2 2.12486 -0.01003 0.00000 0.00807 0.00802 2.13288 A3 2.06501 0.00307 0.00000 0.00876 0.00870 2.07371 A4 2.09309 -0.00802 0.00000 0.01237 0.01193 2.10502 A5 2.09210 0.01258 0.00000 -0.02231 -0.02293 2.06916 A6 1.97230 0.00081 0.00000 0.03102 0.03104 2.00334 A7 1.93233 -0.02646 0.00000 0.02062 0.02076 1.95309 A8 2.12459 0.01470 0.00000 -0.00098 -0.00175 2.12283 A9 2.19325 -0.01662 0.00000 -0.02737 -0.02840 2.16486 A10 1.99308 -0.00272 0.00000 0.00414 0.00402 1.99710 A11 1.30204 0.07481 0.00000 0.02941 0.03028 1.33232 A12 1.76219 -0.02299 0.00000 -0.01492 -0.01562 1.74656 A13 1.89015 0.03581 0.00000 0.01218 0.01206 1.90221 A14 1.85805 0.00344 0.00000 0.01870 0.01880 1.87685 A15 2.01040 -0.02520 0.00000 -0.02520 -0.02523 1.98517 A16 1.87376 -0.00921 0.00000 -0.00305 -0.00316 1.87060 A17 1.94895 -0.00851 0.00000 0.00155 0.00150 1.95045 A18 1.87576 0.00417 0.00000 -0.00238 -0.00229 1.87347 A19 2.01784 -0.01225 0.00000 -0.00189 -0.00227 2.01557 A20 1.96685 0.01101 0.00000 0.00259 0.00227 1.96912 A21 1.83657 -0.01004 0.00000 0.00413 0.00428 1.84085 A22 2.08453 -0.00664 0.00000 -0.02092 -0.02079 2.06374 A23 1.66348 0.02792 0.00000 0.02658 0.02657 1.69005 A24 1.83460 -0.00772 0.00000 -0.00141 -0.00128 1.83333 A25 1.93622 0.00090 0.00000 0.01403 0.01415 1.95037 A26 2.02658 -0.00260 0.00000 0.00562 0.00553 2.03211 A27 1.97006 0.00199 0.00000 0.00506 0.00469 1.97474 A28 1.89619 -0.02070 0.00000 -0.00059 -0.00052 1.89567 A29 2.10640 0.05040 0.00000 0.00862 0.00841 2.11480 A30 2.28027 -0.02971 0.00000 -0.00871 -0.00891 2.27136 A31 1.86752 -0.00530 0.00000 -0.00337 -0.00356 1.86396 A32 2.22834 0.01953 0.00000 -0.00582 -0.00639 2.22195 A33 2.16749 -0.01737 0.00000 -0.00111 -0.00170 2.16579 A34 1.88566 0.00906 0.00000 0.00281 0.00293 1.88859 A35 2.28776 0.00926 0.00000 0.01381 0.01375 2.30150 A36 2.10911 -0.01840 0.00000 -0.01668 -0.01674 2.09236 A37 1.89881 0.00117 0.00000 -0.00220 -0.00224 1.89657 A38 1.87632 0.01574 0.00000 0.00329 0.00329 1.87961 A39 2.30142 0.00675 0.00000 0.01497 0.01497 2.31639 A40 2.10522 -0.02250 0.00000 -0.01827 -0.01827 2.08695 A41 1.65138 -0.04319 0.00000 0.02360 0.02360 1.67498 D1 -0.21598 0.03255 0.00000 0.02760 0.02765 -0.18833 D2 2.37187 0.04367 0.00000 0.07970 0.07901 2.45087 D3 -3.08966 0.00583 0.00000 -0.00170 -0.00136 -3.09101 D4 -0.50181 0.01696 0.00000 0.05040 0.05000 -0.45181 D5 0.84682 -0.01210 0.00000 -0.04175 -0.04159 0.80523 D6 3.12665 -0.01074 0.00000 -0.01556 -0.01524 3.11141 D7 -2.55337 0.01157 0.00000 -0.01345 -0.01356 -2.56693 D8 -0.27354 0.01293 0.00000 0.01273 0.01279 -0.26075 D9 -0.73473 -0.00820 0.00000 0.00366 0.00383 -0.73090 D10 3.13112 0.01385 0.00000 -0.03032 -0.03014 3.10097 D11 0.75794 0.06337 0.00000 0.04648 0.04629 0.80423 D12 2.92519 -0.02238 0.00000 -0.02958 -0.02989 2.89529 D13 0.50785 -0.00034 0.00000 -0.06357 -0.06386 0.44398 D14 -1.86533 0.04919 0.00000 0.01323 0.01257 -1.85276 D15 0.95583 0.00384 0.00000 -0.03068 -0.03082 0.92501 D16 2.96598 0.01216 0.00000 -0.01892 -0.01871 2.94727 D17 -1.24014 0.00472 0.00000 -0.02388 -0.02378 -1.26391 D18 -2.85172 -0.00763 0.00000 -0.00243 -0.00269 -2.85442 D19 -0.84157 0.00068 0.00000 0.00933 0.00941 -0.83216 D20 1.23549 -0.00676 0.00000 0.00436 0.00435 1.23984 D21 -1.18824 -0.00092 0.00000 -0.00761 -0.00803 -1.19627 D22 0.82191 0.00739 0.00000 0.00415 0.00407 0.82599 D23 2.89898 -0.00005 0.00000 -0.00082 -0.00099 2.89798 D24 0.51382 0.01521 0.00000 -0.06922 -0.06860 0.44521 D25 2.34135 0.03424 0.00000 -0.02142 -0.02161 2.31974 D26 -1.98163 0.04364 0.00000 -0.01102 -0.01144 -1.99307 D27 -0.33807 0.00182 0.00000 0.02341 0.02358 -0.31449 D28 -2.82161 0.01457 0.00000 0.05826 0.05854 -2.76308 D29 1.47188 0.02422 0.00000 0.05628 0.05646 1.52834 D30 -2.33792 -0.01523 0.00000 -0.00283 -0.00284 -2.34075 D31 1.46172 -0.00248 0.00000 0.03201 0.03212 1.49385 D32 -0.52797 0.00717 0.00000 0.03004 0.03004 -0.49792 D33 1.89346 -0.00989 0.00000 0.00106 0.00103 1.89449 D34 -0.59009 0.00286 0.00000 0.03590 0.03599 -0.55410 D35 -2.57978 0.01251 0.00000 0.03393 0.03391 -2.54587 D36 -0.50751 -0.00453 0.00000 0.00149 0.00188 -0.50563 D37 -2.81649 -0.00349 0.00000 -0.02389 -0.02378 -2.84027 D38 1.92931 -0.01146 0.00000 -0.02589 -0.02542 1.90388 D39 -0.37967 -0.01042 0.00000 -0.05126 -0.05109 -0.43076 D40 -2.42215 -0.00490 0.00000 -0.01713 -0.01694 -2.43909 D41 1.55206 -0.00386 0.00000 -0.04251 -0.04260 1.50946 D42 0.00446 -0.00033 0.00000 0.00848 0.00844 0.01290 D43 2.93819 -0.01945 0.00000 -0.04486 -0.04470 2.89349 D44 3.12138 -0.00111 0.00000 -0.01715 -0.01737 3.10402 D45 -0.22807 -0.02023 0.00000 -0.07049 -0.07052 -0.29858 D46 0.00946 0.00118 0.00000 -0.00646 -0.00644 0.00302 D47 3.12774 0.00022 0.00000 -0.00749 -0.00744 3.12030 D48 -3.10417 0.00052 0.00000 0.02223 0.02210 -3.08206 D49 0.01411 -0.00044 0.00000 0.02121 0.02111 0.03521 D50 -1.95780 -0.00180 0.00000 0.05846 0.05846 -1.89934 D51 1.15299 -0.00220 0.00000 0.02668 0.02668 1.17966 D52 -0.01694 -0.00070 0.00000 -0.00762 -0.00762 -0.02456 D53 3.08483 -0.00352 0.00000 -0.01018 -0.01018 3.07465 D54 -2.95977 0.01214 0.00000 0.04407 0.04407 -2.91570 D55 0.14200 0.00932 0.00000 0.04152 0.04151 0.18351 D56 0.02304 0.00152 0.00000 0.00359 0.00362 0.02666 D57 -3.08359 0.00333 0.00000 0.00507 0.00506 -3.07853 D58 -0.02023 -0.00173 0.00000 0.00155 0.00153 -0.01870 D59 3.14154 -0.00129 0.00000 0.00195 0.00189 -3.13976 Item Value Threshold Converged? Maximum Force 0.074807 0.000450 NO RMS Force 0.019764 0.000300 NO Maximum Displacement 0.104259 0.001800 NO RMS Displacement 0.032648 0.001200 NO Predicted change in Energy=-2.756108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036237 0.641300 -0.967960 2 6 0 1.378679 -0.559792 -0.407120 3 6 0 0.401142 -1.389185 0.151905 4 6 0 -0.627013 -0.593000 0.968225 5 6 0 -1.190109 0.533567 0.097337 6 6 0 -0.335580 0.900288 -1.169824 7 1 0 1.775819 1.292219 -1.455942 8 1 0 2.270518 -1.089193 -0.793850 9 1 0 0.652129 -2.373979 0.572972 10 1 0 -1.478584 -1.284919 1.206853 11 1 0 -0.230189 -0.207679 1.936967 12 1 0 -1.627328 1.361961 0.694171 13 1 0 -2.068190 0.076079 -0.459573 14 1 0 -0.592278 1.886620 -1.596075 15 6 0 -0.693895 -1.584404 -1.582257 16 6 0 -1.119183 -0.477425 -2.323349 17 6 0 -0.415248 -0.541422 -3.635730 18 8 0 0.435284 -1.669074 -3.625830 19 6 0 0.280340 -2.343774 -2.387534 20 8 0 0.928095 -3.350456 -2.166705 21 8 0 -0.493361 0.149697 -4.632988 22 1 0 -1.035946 -1.745022 -0.577725 23 1 0 -1.984862 0.167045 -2.119942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369098 0.000000 3 C 2.404228 1.398564 0.000000 4 C 2.835262 2.432176 1.535380 0.000000 5 C 2.470442 2.837003 2.496404 1.531233 0.000000 6 C 1.410570 2.377443 2.744343 2.624137 1.571752 7 H 1.099456 2.165108 3.415383 3.899262 3.432923 8 H 2.132690 1.106888 2.116368 3.427361 3.924730 9 H 3.407920 2.186260 1.100051 2.228075 3.474751 10 H 3.842455 3.360755 2.158045 1.122884 2.149682 11 H 3.280732 2.864818 2.231811 1.115528 2.203436 12 H 3.221275 3.733906 3.460860 2.213054 1.110679 13 H 3.196154 3.505423 2.935729 2.136180 1.135988 14 H 2.144158 3.359050 3.843595 3.567262 2.248511 15 C 2.885217 2.593519 2.060228 2.737210 2.748284 16 C 2.781090 3.149291 3.044598 3.330172 2.624282 17 C 3.259239 3.693567 3.966280 4.609111 3.961288 18 O 3.572568 3.532788 3.788243 4.836502 4.621201 19 C 3.390758 2.882877 2.715619 3.892251 4.076260 20 O 4.169268 3.329710 3.082242 4.455302 4.969739 21 O 4.001722 4.676095 5.105242 5.651818 4.796748 22 H 3.184456 2.695235 1.650516 1.970873 2.381479 23 H 3.267878 3.843886 3.643647 3.458063 2.383757 6 7 8 9 10 6 C 0.000000 7 H 2.166444 0.000000 8 H 3.300172 2.520757 0.000000 9 H 3.838455 4.338224 2.477511 0.000000 10 H 3.424936 4.931862 4.254044 2.475439 0.000000 11 H 3.300129 4.217297 3.806305 2.707734 1.803331 12 H 2.314354 4.026073 4.838963 4.378112 2.700174 13 H 2.045902 4.153090 4.504885 3.803824 2.230903 14 H 1.104733 2.445574 4.206498 4.940245 4.324420 15 C 2.544049 3.793469 3.107179 2.660869 2.912828 16 C 1.960292 3.502152 3.768779 3.888848 3.639168 17 C 2.857546 3.593674 3.948376 4.712827 5.013390 18 O 3.637006 3.908286 3.424099 4.263080 5.212033 19 C 3.519391 4.040392 2.841586 2.983913 4.139397 20 O 4.545269 4.772657 2.966503 2.921557 4.630274 21 O 3.547081 4.067942 4.890077 5.897721 6.093647 22 H 2.799778 4.231090 3.377799 2.137590 1.895347 23 H 2.039731 3.981160 4.630865 4.545582 3.664981 11 12 13 14 15 11 H 0.000000 12 H 2.441375 0.000000 13 H 3.033508 1.782969 0.000000 14 H 4.123055 2.567454 2.597693 0.000000 15 C 3.807274 3.838553 2.430290 3.472539 0.000000 16 C 4.360432 3.570291 2.163479 2.528886 1.398388 17 C 5.585748 4.882627 3.633386 3.175992 2.319958 18 O 5.789925 5.666034 4.397513 4.221226 2.336322 19 C 4.850242 5.183491 3.884368 4.391367 1.474533 20 O 5.297055 6.076320 4.861395 5.483076 2.468070 21 O 6.584929 5.579793 4.461266 3.499932 3.514865 22 H 3.055543 3.408929 2.096639 3.797723 1.073258 23 H 4.435968 3.078131 1.664945 2.273910 2.241266 16 17 18 19 20 16 C 0.000000 17 C 1.490625 0.000000 18 O 2.352201 1.412480 0.000000 19 C 2.333676 2.300067 1.418663 0.000000 20 O 3.531316 3.442859 2.280122 1.217276 0.000000 21 O 2.473736 1.215842 2.276988 3.443555 4.511559 22 H 2.158920 3.344445 3.385444 2.316576 2.993281 23 H 1.098233 2.294172 3.390595 3.392190 4.567310 21 22 23 21 O 0.000000 22 H 4.508827 0.000000 23 H 2.922375 2.633415 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 0.934854 -0.654521 1.532985 2 6 0 1.146564 0.685547 1.349070 3 6 0 1.536937 1.180048 0.100447 4 6 0 2.594432 0.287064 -0.564139 5 6 0 2.078866 -1.154347 -0.598797 6 6 0 0.895082 -1.472981 0.384835 7 1 0 0.582762 -1.066242 2.489709 8 1 0 0.580481 1.401475 1.975328 9 1 0 1.675046 2.257034 -0.076014 10 1 0 2.702758 0.626213 -1.629086 11 1 0 3.601734 0.354532 -0.089594 12 1 0 2.894665 -1.901388 -0.698847 13 1 0 1.481484 -1.239482 -1.561271 14 1 0 0.752735 -2.554910 0.556885 15 6 0 -0.114917 0.472135 -0.906913 16 6 0 -0.519203 -0.864233 -0.828413 17 6 0 -1.847003 -0.873505 -0.151046 18 8 0 -2.180804 0.457419 0.184093 19 6 0 -1.148859 1.314381 -0.277761 20 8 0 -1.235154 2.514001 -0.090077 21 8 0 -2.627174 -1.773530 0.093002 22 1 0 0.835096 0.741287 -1.327527 23 1 0 -0.102220 -1.719167 -1.377347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937117 0.8387923 0.6368933 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8540353868 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.435092278280E-01 A.U. after 15 cycles Convg = 0.3946D-08 -V/T = 1.0003 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 0.003495313 0.009241375 -0.019756291 2 6 0.019971991 -0.025406241 -0.023336859 3 6 0.010404409 0.043318499 0.052110768 4 6 -0.000209448 0.004698765 -0.012534663 5 6 -0.005984365 -0.013217275 -0.034843704 6 6 -0.006358435 0.022276651 0.061431709 7 1 0.003034184 -0.001217072 -0.000190970 8 1 0.011535870 0.007318850 0.011608154 9 1 -0.001022945 -0.005275296 -0.008796920 10 1 -0.001724374 0.000616258 0.008247706 11 1 0.006131952 -0.000894086 -0.002922663 12 1 0.013662358 0.006407993 -0.001610562 13 1 -0.015588253 0.005235283 0.024714951 14 1 -0.004642765 -0.004756309 -0.005818033 15 6 0.005466361 -0.026732445 -0.007784149 16 6 0.024278081 0.044379483 0.008872827 17 6 -0.005298015 -0.008179878 0.008908817 18 8 0.001875688 -0.001710715 -0.003869602 19 6 -0.013891745 0.007835959 -0.001313595 20 8 0.006621904 -0.004123910 -0.008422242 21 8 0.007266463 -0.001897115 -0.007281229 22 1 -0.041932479 -0.044721985 -0.011596765 23 1 -0.017091751 -0.013196789 -0.025816684 ------------------------------------------------------------------- Cartesian Forces: Max 0.061431709 RMS 0.018493766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060252378 RMS 0.015428089 Search for a saddle point. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.64939 -0.01734 0.00135 0.00179 0.00422 Eigenvalues --- 0.00613 0.00829 0.01042 0.01569 0.01900 Eigenvalues --- 0.02341 0.03180 0.03525 0.04024 0.04515 Eigenvalues --- 0.04769 0.04812 0.05404 0.05705 0.05951 Eigenvalues --- 0.06133 0.06670 0.06917 0.08151 0.09154 Eigenvalues --- 0.09402 0.11030 0.11545 0.12251 0.12519 Eigenvalues --- 0.13279 0.15823 0.17397 0.18140 0.19461 Eigenvalues --- 0.20750 0.21361 0.25309 0.26360 0.28144 Eigenvalues --- 0.29720 0.30161 0.31153 0.32436 0.32643 Eigenvalues --- 0.34704 0.34984 0.35484 0.35672 0.35996 Eigenvalues --- 0.36211 0.37954 0.39600 0.45635 0.52419 Eigenvalues --- 0.56676 0.71610 0.76050 0.89295 1.06909 Eigenvalues --- 1.21087 1.22150 3.562251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.60446 -0.24963 0.20862 -0.20255 -0.16651 D45 D21 R1 A29 A30 1 0.16592 -0.16451 0.16399 0.16357 -0.15812 RFO step: Lambda0=1.776536680D-04 Lambda=-7.42805191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.03812547 RMS(Int)= 0.00109688 Iteration 2 RMS(Cart)= 0.00211431 RMS(Int)= 0.00039316 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00039316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58722 0.01935 0.00000 0.00979 0.00990 2.59712 R2 2.66559 0.01418 0.00000 0.00344 0.00378 2.66937 R3 2.07767 0.00141 0.00000 0.00200 0.00200 2.07967 R4 2.64290 0.02023 0.00000 0.00137 0.00120 2.64410 R5 2.09172 0.00174 0.00000 -0.00278 -0.00278 2.08893 R6 2.90145 0.00765 0.00000 -0.01298 -0.01301 2.88843 R7 2.07879 0.00112 0.00000 -0.00111 -0.00111 2.07769 R8 3.11902 0.06025 0.00000 0.11112 0.11112 3.23014 R9 2.89361 -0.00760 0.00000 -0.00262 -0.00283 2.89078 R10 2.12194 0.00268 0.00000 0.00023 0.00023 2.12218 R11 2.10804 -0.00067 0.00000 0.00206 0.00206 2.11010 R12 2.97018 -0.02007 0.00000 -0.06001 -0.06003 2.91015 R13 2.09888 -0.00146 0.00000 0.00091 0.00091 2.09978 R14 2.14671 -0.00218 0.00000 0.00320 0.00320 2.14991 R15 2.08764 -0.00092 0.00000 0.00214 0.00214 2.08978 R16 2.64257 0.03479 0.00000 0.00978 0.00995 2.65252 R17 2.78646 0.00654 0.00000 -0.00533 -0.00534 2.78112 R18 2.02816 0.03675 0.00000 0.00506 0.00506 2.03322 R19 2.81687 0.00402 0.00000 0.00410 0.00421 2.82108 R20 2.07536 0.00095 0.00000 0.00563 0.00563 2.08099 R21 2.66920 -0.01026 0.00000 -0.00428 -0.00438 2.66482 R22 2.29761 0.00443 0.00000 0.00161 0.00161 2.29921 R23 2.68088 -0.00772 0.00000 0.00085 0.00068 2.68156 R24 2.30032 0.00541 0.00000 0.00192 0.00192 2.30224 A1 2.05212 0.01087 0.00000 0.01385 0.01362 2.06574 A2 2.13288 -0.00903 0.00000 -0.01363 -0.01353 2.11935 A3 2.07371 0.00234 0.00000 0.00013 0.00020 2.07391 A4 2.10502 -0.00945 0.00000 -0.02409 -0.02478 2.08024 A5 2.06916 0.01211 0.00000 0.01973 0.01973 2.08890 A6 2.00334 0.00154 0.00000 0.01783 0.01811 2.02145 A7 1.95309 -0.01932 0.00000 0.02598 0.02613 1.97921 A8 2.12283 0.01053 0.00000 0.00475 0.00294 2.12578 A9 2.16486 -0.01406 0.00000 -0.04547 -0.04692 2.11794 A10 1.99710 -0.00011 0.00000 0.01075 0.01018 2.00728 A11 1.33232 0.05681 0.00000 0.02954 0.03101 1.36333 A12 1.74656 -0.01888 0.00000 -0.02321 -0.02443 1.72213 A13 1.90221 0.02694 0.00000 0.01201 0.01189 1.91411 A14 1.87685 0.00275 0.00000 0.00358 0.00345 1.88030 A15 1.98517 -0.01930 0.00000 -0.01741 -0.01724 1.96793 A16 1.87060 -0.00672 0.00000 -0.00168 -0.00137 1.86923 A17 1.95045 -0.00653 0.00000 0.00195 0.00172 1.95217 A18 1.87347 0.00313 0.00000 0.00217 0.00214 1.87561 A19 2.01557 -0.00876 0.00000 -0.00183 -0.00232 2.01325 A20 1.96912 0.00803 0.00000 0.00025 0.00019 1.96931 A21 1.84085 -0.00674 0.00000 -0.00514 -0.00506 1.83579 A22 2.06374 -0.00695 0.00000 -0.01597 -0.01595 2.04780 A23 1.69005 0.02198 0.00000 0.03089 0.03115 1.72119 A24 1.83333 -0.00525 0.00000 -0.00135 -0.00130 1.83203 A25 1.95037 0.00414 0.00000 0.02010 0.02014 1.97052 A26 2.03211 -0.00165 0.00000 -0.00622 -0.00625 2.02586 A27 1.97474 -0.00034 0.00000 -0.00173 -0.00182 1.97292 A28 1.89567 -0.01556 0.00000 0.00061 0.00068 1.89635 A29 2.11480 0.03831 0.00000 0.00793 0.00743 2.12223 A30 2.27136 -0.02277 0.00000 -0.01069 -0.01111 2.26025 A31 1.86396 -0.00390 0.00000 -0.00564 -0.00593 1.85803 A32 2.22195 0.01400 0.00000 -0.00401 -0.00509 2.21686 A33 2.16579 -0.01343 0.00000 -0.00743 -0.00839 2.15740 A34 1.88859 0.00691 0.00000 0.00333 0.00354 1.89212 A35 2.30150 0.00734 0.00000 0.00780 0.00769 2.30920 A36 2.09236 -0.01430 0.00000 -0.01134 -0.01145 2.08092 A37 1.89657 0.00055 0.00000 -0.00073 -0.00081 1.89576 A38 1.87961 0.01197 0.00000 0.00230 0.00233 1.88194 A39 2.31639 0.00563 0.00000 0.01294 0.01292 2.32931 A40 2.08695 -0.01760 0.00000 -0.01525 -0.01527 2.07168 A41 1.67498 -0.03145 0.00000 0.01819 0.01819 1.69317 D1 -0.18833 0.02488 0.00000 -0.02437 -0.02464 -0.21297 D2 2.45087 0.03473 0.00000 0.01071 0.01029 2.46116 D3 -3.09101 0.00437 0.00000 -0.02624 -0.02623 -3.11724 D4 -0.45181 0.01422 0.00000 0.00883 0.00870 -0.44311 D5 0.80523 -0.00972 0.00000 -0.00794 -0.00777 0.79746 D6 3.11141 -0.00759 0.00000 0.00407 0.00423 3.11564 D7 -2.56693 0.00841 0.00000 -0.00817 -0.00823 -2.57516 D8 -0.26075 0.01054 0.00000 0.00385 0.00377 -0.25698 D9 -0.73090 -0.00348 0.00000 0.05391 0.05389 -0.67701 D10 3.10097 0.01030 0.00000 -0.00987 -0.01023 3.09074 D11 0.80423 0.05027 0.00000 0.09125 0.09037 0.89460 D12 2.89529 -0.01601 0.00000 0.01899 0.01922 2.91451 D13 0.44398 -0.00222 0.00000 -0.04479 -0.04490 0.39908 D14 -1.85276 0.03774 0.00000 0.05633 0.05570 -1.79706 D15 0.92501 0.00193 0.00000 -0.02487 -0.02539 0.89963 D16 2.94727 0.00945 0.00000 -0.01871 -0.01888 2.92840 D17 -1.26391 0.00359 0.00000 -0.02406 -0.02421 -1.28812 D18 -2.85442 -0.00559 0.00000 0.03092 0.03056 -2.82386 D19 -0.83216 0.00192 0.00000 0.03709 0.03707 -0.79509 D20 1.23984 -0.00393 0.00000 0.03173 0.03174 1.27157 D21 -1.19627 -0.00197 0.00000 0.01564 0.01507 -1.18120 D22 0.82599 0.00554 0.00000 0.02180 0.02158 0.84757 D23 2.89798 -0.00031 0.00000 0.01645 0.01625 2.91423 D24 0.44521 0.01035 0.00000 -0.08210 -0.08092 0.36429 D25 2.31974 0.02352 0.00000 -0.03011 -0.03027 2.28947 D26 -1.99307 0.03209 0.00000 -0.01195 -0.01297 -2.00604 D27 -0.31449 0.00064 0.00000 -0.00062 -0.00083 -0.31532 D28 -2.76308 0.01290 0.00000 0.02777 0.02782 -2.73526 D29 1.52834 0.01915 0.00000 0.03227 0.03222 1.56056 D30 -2.34075 -0.01281 0.00000 -0.01009 -0.01032 -2.35107 D31 1.49385 -0.00055 0.00000 0.01830 0.01833 1.51217 D32 -0.49792 0.00570 0.00000 0.02280 0.02273 -0.47519 D33 1.89449 -0.00888 0.00000 -0.01277 -0.01303 1.88146 D34 -0.55410 0.00338 0.00000 0.01562 0.01562 -0.53848 D35 -2.54587 0.00963 0.00000 0.02011 0.02002 -2.52585 D36 -0.50563 -0.00107 0.00000 0.02488 0.02509 -0.48054 D37 -2.84027 -0.00237 0.00000 0.01599 0.01610 -2.82417 D38 1.90388 -0.00794 0.00000 0.00195 0.00207 1.90596 D39 -0.43076 -0.00925 0.00000 -0.00694 -0.00692 -0.43767 D40 -2.43909 -0.00281 0.00000 0.01420 0.01421 -2.42488 D41 1.50946 -0.00412 0.00000 0.00531 0.00522 1.51468 D42 0.01290 -0.00008 0.00000 0.00976 0.00971 0.02262 D43 2.89349 -0.01630 0.00000 -0.06069 -0.06059 2.83290 D44 3.10402 -0.00132 0.00000 -0.03064 -0.03097 3.07304 D45 -0.29858 -0.01755 0.00000 -0.10109 -0.10128 -0.39986 D46 0.00302 0.00072 0.00000 -0.00853 -0.00851 -0.00549 D47 3.12030 0.00053 0.00000 -0.00952 -0.00941 3.11088 D48 -3.08206 -0.00028 0.00000 0.03592 0.03565 -3.04641 D49 0.03521 -0.00047 0.00000 0.03493 0.03475 0.06996 D50 -1.89934 -0.00206 0.00000 0.05460 0.05454 -1.84479 D51 1.17966 -0.00273 0.00000 0.00506 0.00511 1.18477 D52 -0.02456 -0.00076 0.00000 -0.00775 -0.00773 -0.03229 D53 3.07465 -0.00269 0.00000 -0.01406 -0.01396 3.06069 D54 -2.91570 0.00972 0.00000 0.05922 0.05897 -2.85673 D55 0.18351 0.00779 0.00000 0.05291 0.05274 0.23625 D56 0.02666 0.00127 0.00000 0.00251 0.00254 0.02920 D57 -3.07853 0.00238 0.00000 0.00744 0.00733 -3.07120 D58 -0.01870 -0.00121 0.00000 0.00348 0.00347 -0.01523 D59 -3.13976 -0.00136 0.00000 0.00389 0.00379 -3.13596 Item Value Threshold Converged? Maximum Force 0.060252 0.000450 NO RMS Force 0.015428 0.000300 NO Maximum Displacement 0.147412 0.001800 NO RMS Displacement 0.038267 0.001200 NO Predicted change in Energy=-2.177808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006692 0.615408 -0.989042 2 6 0 1.377322 -0.585252 -0.432399 3 6 0 0.406239 -1.377884 0.189285 4 6 0 -0.616972 -0.570052 0.987244 5 6 0 -1.195864 0.539695 0.107791 6 6 0 -0.370930 0.885472 -1.145797 7 1 0 1.735503 1.257259 -1.506723 8 1 0 2.256978 -1.124341 -0.829300 9 1 0 0.645635 -2.366448 0.606722 10 1 0 -1.464519 -1.257677 1.251784 11 1 0 -0.200424 -0.168732 1.942371 12 1 0 -1.607134 1.386886 0.697534 13 1 0 -2.097997 0.073386 -0.405082 14 1 0 -0.627123 1.872426 -1.573846 15 6 0 -0.711660 -1.603585 -1.607313 16 6 0 -1.110786 -0.470090 -2.332660 17 6 0 -0.370048 -0.514452 -3.628015 18 8 0 0.475707 -1.642804 -3.619001 19 6 0 0.284088 -2.342898 -2.399666 20 8 0 0.934356 -3.352912 -2.196549 21 8 0 -0.415354 0.186114 -4.621742 22 1 0 -1.054352 -1.779415 -0.602683 23 1 0 -2.012881 0.139349 -2.166885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374337 0.000000 3 C 2.392114 1.399200 0.000000 4 C 2.819096 2.448025 1.528493 0.000000 5 C 2.461712 2.859825 2.500097 1.529736 0.000000 6 C 1.412567 2.393397 2.740295 2.594022 1.539987 7 H 1.100515 2.162710 3.404022 3.884981 3.422641 8 H 2.148362 1.105415 2.127683 3.444801 3.945792 9 H 3.401219 2.188104 1.099465 2.228456 3.476452 10 H 3.825785 3.371155 2.154782 1.123008 2.147427 11 H 3.265759 2.881372 2.214362 1.116618 2.204190 12 H 3.204965 3.751407 3.457736 2.212229 1.111158 13 H 3.205290 3.537286 2.954767 2.132139 1.137684 14 H 2.142765 3.370591 3.839399 3.539065 2.219807 15 C 2.873834 2.604088 2.128004 2.794438 2.787415 16 C 2.732641 3.132880 3.079880 3.357917 2.642481 17 C 3.183737 3.642840 3.989977 4.622194 3.968557 18 O 3.506872 3.476458 3.818121 4.854095 4.631029 19 C 3.356127 2.855630 2.765653 3.927601 4.097186 20 O 4.148599 3.311856 3.141949 4.504161 5.000021 21 O 3.924668 4.621611 5.125142 5.663316 4.806526 22 H 3.183135 2.714417 1.709317 2.044927 2.429623 23 H 3.275937 3.876463 3.702117 3.521412 2.449886 6 7 8 9 10 6 C 0.000000 7 H 2.169229 0.000000 8 H 3.323465 2.530387 0.000000 9 H 3.831411 4.334250 2.490264 0.000000 10 H 3.396678 4.916748 4.265938 2.469459 0.000000 11 H 3.267598 4.204464 3.825463 2.707347 1.805726 12 H 2.275409 4.006093 4.854775 4.378440 2.705780 13 H 2.047170 4.160636 4.536553 3.808419 2.217707 14 H 1.105866 2.442322 4.225281 4.933847 4.299182 15 C 2.554310 3.766053 3.106089 2.706689 2.976723 16 C 1.947712 3.430346 3.745660 3.914225 3.686957 17 C 2.849771 3.474505 3.886649 4.732283 5.055956 18 O 3.636717 3.802522 3.350248 4.290603 5.257123 19 C 3.524713 3.983100 2.800576 3.028141 4.191469 20 O 4.557604 4.729839 2.930056 2.985766 4.694210 21 O 3.545880 3.934066 4.820920 5.914229 6.138695 22 H 2.804222 4.221607 3.383102 2.167308 1.969643 23 H 2.072516 3.966852 4.649488 4.586897 3.733588 11 12 13 14 15 11 H 0.000000 12 H 2.438934 0.000000 13 H 3.028190 1.783814 0.000000 14 H 4.088053 2.520980 2.601159 0.000000 15 C 3.862696 3.880349 2.485864 3.477200 0.000000 16 C 4.381263 3.588426 2.232825 2.509405 1.403652 17 C 5.583681 4.884245 3.703871 3.159571 2.320807 18 O 5.793004 5.670073 4.460778 4.213756 2.336293 19 C 4.880064 5.203907 3.935876 4.391040 1.471706 20 O 5.343911 6.107420 4.913658 5.489092 2.473199 21 O 6.577209 5.581836 4.541389 3.489722 3.518181 22 H 3.130621 3.467217 2.135675 3.802844 1.075935 23 H 4.501766 3.150536 1.765092 2.296862 2.245911 16 17 18 19 20 16 C 0.000000 17 C 1.492852 0.000000 18 O 2.355184 1.410164 0.000000 19 C 2.336144 2.297814 1.419023 0.000000 20 O 3.537202 3.436193 2.271167 1.218292 0.000000 21 O 2.480751 1.216691 2.268132 3.438421 4.497553 22 H 2.170331 3.349782 3.384954 2.310429 2.995207 23 H 1.101214 2.293743 3.387887 3.389956 4.569790 21 22 23 21 O 0.000000 22 H 4.519342 0.000000 23 H 2.929266 2.654649 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 0.887735 -0.646058 1.501610 2 6 0 1.085965 0.705636 1.351840 3 6 0 1.564290 1.194032 0.131007 4 6 0 2.625512 0.298150 -0.507346 5 6 0 2.110730 -1.140694 -0.576766 6 6 0 0.922006 -1.461046 0.348368 7 1 0 0.491523 -1.067709 2.437751 8 1 0 0.491769 1.416223 1.955113 9 1 0 1.693684 2.270470 -0.051644 10 1 0 2.776242 0.646266 -1.564343 11 1 0 3.612769 0.361809 0.010444 12 1 0 2.929807 -1.889457 -0.632799 13 1 0 1.573821 -1.217132 -1.576872 14 1 0 0.783398 -2.545428 0.515229 15 6 0 -0.129382 0.477847 -0.939953 16 6 0 -0.504846 -0.870869 -0.838798 17 6 0 -1.826323 -0.891082 -0.144608 18 8 0 -2.177181 0.434655 0.183845 19 6 0 -1.165388 1.304149 -0.299769 20 8 0 -1.282576 2.501625 -0.108580 21 8 0 -2.600700 -1.792558 0.116194 22 1 0 0.822252 0.768901 -1.348996 23 1 0 -0.113400 -1.714103 -1.429051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2991568 0.8378811 0.6351779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6598148366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.230656795316E-01 A.U. after 15 cycles Convg = 0.4168D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005820662 0.010106889 -0.019554600 2 6 0.007507188 -0.023650372 -0.017194347 3 6 0.012761026 0.039665560 0.044374508 4 6 0.000412395 0.001130033 -0.012680339 5 6 -0.013563004 -0.018398205 -0.026398669 6 6 0.006353630 0.023254179 0.047639736 7 1 0.002084686 -0.001129508 -0.000414732 8 1 0.010511643 0.007485977 0.009993955 9 1 -0.001346451 -0.004720820 -0.007730255 10 1 -0.000916359 0.000382553 0.007208437 11 1 0.005055704 -0.000552443 -0.002693355 12 1 0.012149306 0.005818685 -0.000664633 13 1 -0.012264648 0.005216472 0.019546254 14 1 -0.004168565 -0.004121914 -0.006279697 15 6 0.001476932 -0.017312910 -0.006511221 16 6 0.018470201 0.035193005 0.013647075 17 6 -0.005579513 -0.007043759 0.006449211 18 8 0.001504810 -0.001530243 -0.003304453 19 6 -0.010868425 0.006488115 -0.001108616 20 8 0.005122940 -0.003097860 -0.006920103 21 8 0.006392317 -0.001265245 -0.005259145 22 1 -0.035115249 -0.039054311 -0.010844820 23 1 -0.011801225 -0.012863879 -0.021300191 ------------------------------------------------------------------- Cartesian Forces: Max 0.047639736 RMS 0.015614289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051771636 RMS 0.011126717 Search for a saddle point. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.64827 -0.01055 0.00081 0.00171 0.00419 Eigenvalues --- 0.00734 0.00864 0.01060 0.01476 0.01973 Eigenvalues --- 0.02328 0.03393 0.03825 0.03949 0.04512 Eigenvalues --- 0.04732 0.04855 0.05380 0.05691 0.05850 Eigenvalues --- 0.06022 0.06548 0.07099 0.07938 0.09154 Eigenvalues --- 0.09303 0.11068 0.11569 0.12036 0.12453 Eigenvalues --- 0.13471 0.15780 0.17511 0.18376 0.19874 Eigenvalues --- 0.20717 0.21478 0.25694 0.26354 0.28143 Eigenvalues --- 0.29740 0.30149 0.31139 0.32442 0.32632 Eigenvalues --- 0.34701 0.35004 0.35496 0.35663 0.35973 Eigenvalues --- 0.36225 0.37953 0.39613 0.45696 0.52355 Eigenvalues --- 0.56585 0.71591 0.76039 0.89243 1.06852 Eigenvalues --- 1.21086 1.22148 3.555221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.60616 -0.24977 0.21542 -0.20248 -0.16705 A29 R1 D21 A30 D45 1 0.16493 0.16390 -0.16325 -0.15782 0.15581 RFO step: Lambda0=2.542558007D-04 Lambda=-5.59798592D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.02955054 RMS(Int)= 0.00079915 Iteration 2 RMS(Cart)= 0.00160664 RMS(Int)= 0.00034304 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00034304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59712 0.01575 0.00000 0.00772 0.00776 2.60488 R2 2.66937 0.00879 0.00000 0.00089 0.00102 2.67039 R3 2.07967 0.00092 0.00000 -0.00188 -0.00188 2.07779 R4 2.64410 0.01476 0.00000 0.00590 0.00581 2.64992 R5 2.08893 0.00113 0.00000 -0.00125 -0.00125 2.08768 R6 2.88843 0.00143 0.00000 -0.00939 -0.00945 2.87898 R7 2.07769 0.00102 0.00000 0.00062 0.00062 2.07831 R8 3.23014 0.05177 0.00000 0.10075 0.10075 3.33089 R9 2.89078 -0.00431 0.00000 -0.00226 -0.00232 2.88846 R10 2.12218 0.00216 0.00000 0.00113 0.00113 2.12331 R11 2.11010 -0.00062 0.00000 0.00159 0.00159 2.11169 R12 2.91015 -0.00687 0.00000 -0.04763 -0.04758 2.86257 R13 2.09978 -0.00041 0.00000 0.00354 0.00354 2.10333 R14 2.14991 -0.00122 0.00000 0.00658 0.00658 2.15649 R15 2.08978 -0.00028 0.00000 -0.00106 -0.00106 2.08873 R16 2.65252 0.02227 0.00000 0.00454 0.00461 2.65713 R17 2.78112 0.00479 0.00000 0.00670 0.00677 2.78789 R18 2.03322 0.02397 0.00000 -0.00778 -0.00778 2.02545 R19 2.82108 0.00305 0.00000 -0.00530 -0.00534 2.81574 R20 2.08099 -0.00066 0.00000 -0.00859 -0.00859 2.07241 R21 2.66482 -0.00765 0.00000 0.00095 0.00088 2.66570 R22 2.29921 0.00333 0.00000 0.00151 0.00151 2.30072 R23 2.68156 -0.00594 0.00000 -0.00656 -0.00659 2.67498 R24 2.30224 0.00415 0.00000 0.00128 0.00128 2.30352 A1 2.06574 0.00419 0.00000 -0.01257 -0.01265 2.05309 A2 2.11935 -0.00454 0.00000 0.00631 0.00627 2.12562 A3 2.07391 0.00338 0.00000 0.01056 0.01045 2.08436 A4 2.08024 -0.00317 0.00000 0.00329 0.00291 2.08315 A5 2.08890 0.00572 0.00000 -0.01444 -0.01491 2.07399 A6 2.02145 0.00140 0.00000 0.02743 0.02751 2.04895 A7 1.97921 -0.01246 0.00000 -0.00301 -0.00330 1.97591 A8 2.12578 0.00600 0.00000 -0.01278 -0.01259 2.11319 A9 2.11794 -0.00818 0.00000 0.02080 0.02076 2.13870 A10 2.00728 0.00136 0.00000 0.01244 0.01240 2.01968 A11 1.36333 0.03945 0.00000 -0.00488 -0.00448 1.35885 A12 1.72213 -0.01613 0.00000 -0.00602 -0.00602 1.71611 A13 1.91411 0.01908 0.00000 0.00953 0.00979 1.92390 A14 1.88030 0.00170 0.00000 0.00968 0.00961 1.88991 A15 1.96793 -0.01377 0.00000 -0.01868 -0.01887 1.94907 A16 1.86923 -0.00321 0.00000 0.00552 0.00536 1.87459 A17 1.95217 -0.00558 0.00000 -0.00133 -0.00147 1.95070 A18 1.87561 0.00205 0.00000 -0.00332 -0.00323 1.87238 A19 2.01325 -0.00720 0.00000 -0.01103 -0.01149 2.00176 A20 1.96931 0.00566 0.00000 -0.00316 -0.00443 1.96488 A21 1.83579 -0.00418 0.00000 0.01479 0.01476 1.85054 A22 2.04780 -0.00650 0.00000 -0.03349 -0.03404 2.01376 A23 1.72119 0.01862 0.00000 0.04879 0.04880 1.77000 A24 1.83203 -0.00393 0.00000 0.00163 0.00215 1.83418 A25 1.97052 0.00489 0.00000 0.04187 0.04172 2.01224 A26 2.02586 -0.00205 0.00000 0.00584 0.00454 2.03040 A27 1.97292 0.00087 0.00000 0.00822 0.00691 1.97984 A28 1.89635 -0.01064 0.00000 -0.00788 -0.00812 1.88823 A29 2.12223 0.02382 0.00000 -0.02263 -0.02321 2.09903 A30 2.26025 -0.01319 0.00000 0.03520 0.03475 2.29500 A31 1.85803 -0.00288 0.00000 0.00352 0.00365 1.86168 A32 2.21686 0.00903 0.00000 -0.00391 -0.00404 2.21282 A33 2.15740 -0.00977 0.00000 -0.00050 -0.00043 2.15698 A34 1.89212 0.00516 0.00000 0.00112 0.00108 1.89320 A35 2.30920 0.00606 0.00000 0.01477 0.01479 2.32399 A36 2.08092 -0.01126 0.00000 -0.01582 -0.01579 2.06513 A37 1.89576 -0.00017 0.00000 -0.00144 -0.00149 1.89426 A38 1.88194 0.00850 0.00000 0.00476 0.00487 1.88682 A39 2.32931 0.00508 0.00000 0.00911 0.00905 2.33836 A40 2.07168 -0.01357 0.00000 -0.01383 -0.01388 2.05780 A41 1.69317 -0.01896 0.00000 -0.08099 -0.08099 1.61218 D1 -0.21297 0.01680 0.00000 0.04292 0.04267 -0.17030 D2 2.46116 0.02652 0.00000 0.08877 0.08806 2.54922 D3 -3.11724 0.00167 0.00000 0.02079 0.02088 -3.09637 D4 -0.44311 0.01139 0.00000 0.06664 0.06627 -0.37685 D5 0.79746 -0.00971 0.00000 -0.04511 -0.04518 0.75229 D6 3.11564 -0.00533 0.00000 0.01770 0.01807 3.13372 D7 -2.57516 0.00392 0.00000 -0.02404 -0.02440 -2.59956 D8 -0.25698 0.00830 0.00000 0.03876 0.03885 -0.21813 D9 -0.67701 -0.00153 0.00000 -0.00438 -0.00456 -0.68158 D10 3.09074 0.00683 0.00000 -0.00366 -0.00366 3.08708 D11 0.89460 0.03658 0.00000 -0.00329 -0.00328 0.89132 D12 2.91451 -0.01208 0.00000 -0.03786 -0.03838 2.87613 D13 0.39908 -0.00372 0.00000 -0.03715 -0.03748 0.36160 D14 -1.79706 0.02604 0.00000 -0.03677 -0.03710 -1.83416 D15 0.89963 0.00067 0.00000 0.00329 0.00321 0.90284 D16 2.92840 0.00797 0.00000 0.02031 0.02046 2.94885 D17 -1.28812 0.00347 0.00000 0.01147 0.01153 -1.27659 D18 -2.82386 -0.00490 0.00000 -0.00639 -0.00664 -2.83051 D19 -0.79509 0.00239 0.00000 0.01062 0.01060 -0.78449 D20 1.27157 -0.00211 0.00000 0.00178 0.00167 1.27325 D21 -1.18120 -0.00532 0.00000 -0.01753 -0.01771 -1.19891 D22 0.84757 0.00198 0.00000 -0.00052 -0.00047 0.84710 D23 2.91423 -0.00252 0.00000 -0.00935 -0.00939 2.90484 D24 0.36429 0.00527 0.00000 0.01220 0.01231 0.37661 D25 2.28947 0.01322 0.00000 0.00591 0.00583 2.29530 D26 -2.00604 0.02015 0.00000 0.01928 0.01924 -1.98680 D27 -0.31532 -0.00175 0.00000 -0.02216 -0.02192 -0.33724 D28 -2.73526 0.01045 0.00000 0.04866 0.04886 -2.68640 D29 1.56056 0.01482 0.00000 0.03966 0.03987 1.60043 D30 -2.35107 -0.01197 0.00000 -0.04167 -0.04166 -2.39273 D31 1.51217 0.00023 0.00000 0.02915 0.02912 1.54129 D32 -0.47519 0.00459 0.00000 0.02015 0.02013 -0.45506 D33 1.88146 -0.00939 0.00000 -0.04028 -0.04021 1.84125 D34 -0.53848 0.00281 0.00000 0.03053 0.03057 -0.50791 D35 -2.52585 0.00718 0.00000 0.02153 0.02159 -2.50426 D36 -0.48054 0.00129 0.00000 0.03144 0.03163 -0.44891 D37 -2.82417 -0.00147 0.00000 -0.02759 -0.02799 -2.85216 D38 1.90596 -0.00636 0.00000 -0.02925 -0.02826 1.87770 D39 -0.43767 -0.00911 0.00000 -0.08829 -0.08788 -0.52556 D40 -2.42488 -0.00193 0.00000 -0.00960 -0.00946 -2.43434 D41 1.51468 -0.00468 0.00000 -0.06863 -0.06908 1.44559 D42 0.02262 0.00006 0.00000 -0.01064 -0.01049 0.01212 D43 2.83290 -0.01378 0.00000 -0.01327 -0.01286 2.82004 D44 3.07304 -0.00108 0.00000 0.04049 0.03939 3.11243 D45 -0.39986 -0.01491 0.00000 0.03786 0.03703 -0.36283 D46 -0.00549 0.00046 0.00000 0.01333 0.01327 0.00778 D47 3.11088 0.00083 0.00000 0.01536 0.01567 3.12655 D48 -3.04641 -0.00087 0.00000 -0.03883 -0.03979 -3.08620 D49 0.06996 -0.00050 0.00000 -0.03681 -0.03739 0.03257 D50 -1.84479 -0.00109 0.00000 -0.03622 -0.03637 -1.88116 D51 1.18477 -0.00166 0.00000 0.02314 0.02329 1.20806 D52 -0.03229 -0.00078 0.00000 0.00430 0.00417 -0.02811 D53 3.06069 -0.00201 0.00000 0.00557 0.00566 3.06635 D54 -2.85673 0.00805 0.00000 0.00767 0.00734 -2.84939 D55 0.23625 0.00683 0.00000 0.00894 0.00883 0.24507 D56 0.02920 0.00110 0.00000 0.00391 0.00402 0.03322 D57 -3.07120 0.00165 0.00000 0.00191 0.00188 -3.06932 D58 -0.01523 -0.00089 0.00000 -0.01036 -0.01043 -0.02566 D59 -3.13596 -0.00146 0.00000 -0.01237 -0.01271 3.13451 Item Value Threshold Converged? Maximum Force 0.051772 0.000450 NO RMS Force 0.011127 0.000300 NO Maximum Displacement 0.134989 0.001800 NO RMS Displacement 0.030206 0.001200 NO Predicted change in Energy=-1.574014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005769 0.618410 -1.008539 2 6 0 1.369687 -0.589344 -0.452661 3 6 0 0.393673 -1.382665 0.167355 4 6 0 -0.618102 -0.573074 0.968539 5 6 0 -1.201735 0.545757 0.106032 6 6 0 -0.374521 0.903105 -1.111613 7 1 0 1.729328 1.252548 -1.540779 8 1 0 2.274031 -1.098916 -0.830789 9 1 0 0.642268 -2.373442 0.574920 10 1 0 -1.465400 -1.252848 1.255744 11 1 0 -0.174085 -0.178061 1.914861 12 1 0 -1.558606 1.409484 0.710565 13 1 0 -2.140601 0.113559 -0.377699 14 1 0 -0.641930 1.880366 -1.553377 15 6 0 -0.722010 -1.622258 -1.596113 16 6 0 -1.121005 -0.489877 -2.327964 17 6 0 -0.352595 -0.513414 -3.604354 18 8 0 0.507942 -1.631028 -3.587446 19 6 0 0.294536 -2.345040 -2.383956 20 8 0 0.950699 -3.354958 -2.195805 21 8 0 -0.370880 0.186507 -4.600373 22 1 0 -1.125785 -1.804533 -0.620132 23 1 0 -2.034201 0.099174 -2.180389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378444 0.000000 3 C 2.400352 1.402277 0.000000 4 C 2.822309 2.443640 1.523490 0.000000 5 C 2.473989 2.865799 2.503577 1.528505 0.000000 6 C 1.413108 2.388280 2.729583 2.562316 1.514807 7 H 1.099521 2.169310 3.412629 3.891014 3.435501 8 H 2.142263 1.104754 2.147684 3.446523 3.957718 9 H 3.404505 2.183590 1.099794 2.232665 3.484526 10 H 3.838654 3.375886 2.158147 1.123608 2.150893 11 H 3.251567 2.856142 2.197089 1.117458 2.202690 12 H 3.187026 3.731395 3.450010 2.209442 1.113033 13 H 3.248458 3.580756 2.993044 2.145186 1.141166 14 H 2.145762 3.370111 3.831548 3.518522 2.201863 15 C 2.889819 2.597997 2.100469 2.772908 2.797806 16 C 2.737216 3.119327 3.052529 3.335680 2.646392 17 C 3.140769 3.592379 3.941865 4.580982 3.950929 18 O 3.458116 3.413881 3.764740 4.810846 4.615536 19 C 3.343600 2.822821 2.728586 3.900256 4.098241 20 O 4.147323 3.295865 3.128057 4.495897 5.014679 21 O 3.870785 4.564541 5.077211 5.625910 4.792665 22 H 3.250390 2.780668 1.762629 2.073188 2.461086 23 H 3.299129 3.878860 3.688132 3.517527 2.473895 6 7 8 9 10 6 C 0.000000 7 H 2.175424 0.000000 8 H 3.331932 2.515982 0.000000 9 H 3.822827 4.336552 2.502615 0.000000 10 H 3.382681 4.929892 4.284934 2.482240 0.000000 11 H 3.220037 4.196554 3.792075 2.698439 1.804743 12 H 2.231324 3.987942 4.832902 4.378673 2.719177 13 H 2.069070 4.198380 4.600474 3.851884 2.234077 14 H 1.105307 2.452994 4.230967 4.926834 4.287925 15 C 2.594792 3.778442 3.136218 2.671874 2.970215 16 C 1.994278 3.432215 3.760150 3.883772 3.680176 17 C 2.867187 3.422187 3.864536 4.681430 5.040402 18 O 3.651071 3.741074 3.316831 4.230190 5.243433 19 C 3.552033 3.963863 2.807767 2.979374 4.187801 20 O 4.589420 4.718520 2.950289 2.955575 4.708460 21 O 3.561598 3.861144 4.780966 5.862036 6.128934 22 H 2.852588 4.283107 3.478652 2.208578 1.984592 23 H 2.131461 3.987921 4.670942 4.568264 3.736109 11 12 13 14 15 11 H 0.000000 12 H 2.426423 0.000000 13 H 3.034478 1.789542 0.000000 14 H 4.060133 2.487460 2.598045 0.000000 15 C 3.835735 3.900271 2.551469 3.503800 0.000000 16 C 4.358377 3.609948 2.281938 2.539202 1.406091 17 C 5.532274 4.875502 3.741839 3.165502 2.323582 18 O 5.731636 5.655814 4.512299 4.217764 2.340570 19 C 4.836862 5.206405 3.999959 4.406914 1.475289 20 O 5.315580 6.119110 4.989214 5.509791 2.481901 21 O 6.528393 5.577852 4.579106 3.496686 3.524274 22 H 3.158692 3.505424 2.183507 3.831911 1.071820 23 H 4.506436 3.209473 1.805885 2.346104 2.241997 16 17 18 19 20 16 C 0.000000 17 C 1.490027 0.000000 18 O 2.354143 1.410628 0.000000 19 C 2.334208 2.294124 1.415536 0.000000 20 O 3.538095 3.428842 2.259343 1.218968 0.000000 21 O 2.486771 1.217489 2.258713 3.429871 4.480010 22 H 2.155234 3.342214 3.391772 2.328204 3.032878 23 H 1.096670 2.287080 3.381701 3.382106 4.565182 21 22 23 21 O 0.000000 22 H 4.514028 0.000000 23 H 2.937787 2.623685 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 0.864024 -0.649659 1.502550 2 6 0 1.034626 0.710065 1.353710 3 6 0 1.514107 1.213508 0.135916 4 6 0 2.601911 0.346632 -0.485559 5 6 0 2.136000 -1.106707 -0.569600 6 6 0 0.981947 -1.455314 0.347609 7 1 0 0.451411 -1.084173 2.424448 8 1 0 0.443623 1.393837 1.989047 9 1 0 1.612726 2.296012 -0.031439 10 1 0 2.780114 0.703742 -1.535898 11 1 0 3.569480 0.440405 0.065555 12 1 0 2.983562 -1.828138 -0.565270 13 1 0 1.651704 -1.223470 -1.596285 14 1 0 0.848846 -2.542929 0.492802 15 6 0 -0.126145 0.492584 -0.960355 16 6 0 -0.482007 -0.864799 -0.871111 17 6 0 -1.788814 -0.917939 -0.157241 18 8 0 -2.160574 0.396975 0.192998 19 6 0 -1.178304 1.288816 -0.300468 20 8 0 -1.336342 2.480399 -0.097891 21 8 0 -2.552654 -1.826080 0.114988 22 1 0 0.800573 0.779243 -1.416226 23 1 0 -0.089545 -1.688007 -1.480199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957964 0.8458282 0.6408999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0649880867 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.817224061018E-02 A.U. after 15 cycles Convg = 0.8235D-08 -V/T = 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000962625 0.006047791 -0.012421144 2 6 0.008650976 -0.018020033 -0.017315802 3 6 0.015858771 0.039232722 0.036785286 4 6 -0.001765089 -0.000938533 -0.008784811 5 6 -0.015976954 -0.017261142 -0.015982215 6 6 0.012418060 0.022617985 0.031411958 7 1 0.001606016 -0.001170038 -0.000488015 8 1 0.007924779 0.004918098 0.009635005 9 1 -0.002299315 -0.004163443 -0.007046174 10 1 -0.000211374 0.000444933 0.006069199 11 1 0.004009466 0.000067822 -0.002216545 12 1 0.009637872 0.004084406 0.000498975 13 1 -0.006463251 0.005785920 0.016982064 14 1 -0.003890403 -0.003781350 -0.006529162 15 6 0.003350878 -0.010423708 -0.007964902 16 6 0.017696008 0.029567547 0.011272108 17 6 -0.005057782 -0.006116919 0.003439023 18 8 0.000790695 -0.000911586 -0.002602456 19 6 -0.009881856 0.002477854 -0.000538232 20 8 0.003770890 -0.002284758 -0.004819237 21 8 0.005138985 -0.000565209 -0.003416262 22 1 -0.034100350 -0.039649267 -0.008074560 23 1 -0.010244398 -0.009959093 -0.017894102 ------------------------------------------------------------------- Cartesian Forces: Max 0.039649267 RMS 0.013474412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047333144 RMS 0.009550224 Search for a saddle point. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.64736 -0.00554 0.00011 0.00210 0.00427 Eigenvalues --- 0.00628 0.00810 0.01141 0.01591 0.01990 Eigenvalues --- 0.02237 0.03216 0.03595 0.04098 0.04522 Eigenvalues --- 0.04700 0.04920 0.05279 0.05551 0.05722 Eigenvalues --- 0.06156 0.06511 0.07209 0.08160 0.09119 Eigenvalues --- 0.09328 0.11049 0.11538 0.11948 0.12379 Eigenvalues --- 0.13604 0.15776 0.17569 0.18386 0.20611 Eigenvalues --- 0.21071 0.21447 0.25786 0.26377 0.28149 Eigenvalues --- 0.29858 0.30149 0.31211 0.32444 0.32661 Eigenvalues --- 0.34701 0.35049 0.35496 0.35704 0.35982 Eigenvalues --- 0.36221 0.37947 0.39617 0.45687 0.52356 Eigenvalues --- 0.56616 0.71535 0.76042 0.89200 1.06812 Eigenvalues --- 1.21086 1.22146 3.564811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.60061 -0.24961 0.22593 -0.20257 -0.16716 R1 D21 A29 D45 A30 1 0.16462 -0.16412 0.16287 0.15928 -0.15626 RFO step: Lambda0=3.772118639D-04 Lambda=-5.15339604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.03168189 RMS(Int)= 0.00082200 Iteration 2 RMS(Cart)= 0.00149186 RMS(Int)= 0.00024710 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00024710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60488 0.01190 0.00000 0.00908 0.00911 2.61400 R2 2.67039 0.00478 0.00000 -0.00642 -0.00641 2.66398 R3 2.07779 0.00062 0.00000 0.00022 0.00022 2.07801 R4 2.64992 0.01144 0.00000 -0.00745 -0.00744 2.64248 R5 2.08768 0.00092 0.00000 -0.00063 -0.00063 2.08705 R6 2.87898 0.00209 0.00000 -0.02430 -0.02433 2.85465 R7 2.07831 0.00062 0.00000 -0.00011 -0.00011 2.07820 R8 3.33089 0.04733 0.00000 0.13679 0.13679 3.46768 R9 2.88846 -0.00393 0.00000 -0.00659 -0.00662 2.88184 R10 2.12331 0.00144 0.00000 0.00025 0.00025 2.12356 R11 2.11169 -0.00026 0.00000 0.00337 0.00337 2.11506 R12 2.86257 0.00259 0.00000 0.04061 0.04060 2.90317 R13 2.10333 0.00035 0.00000 0.00266 0.00266 2.10599 R14 2.15649 -0.00407 0.00000 -0.01238 -0.01238 2.14411 R15 2.08873 0.00021 0.00000 -0.00013 -0.00013 2.08860 R16 2.65713 0.01896 0.00000 0.00459 0.00478 2.66190 R17 2.78789 0.00304 0.00000 -0.00511 -0.00516 2.78274 R18 2.02545 0.02291 0.00000 -0.00307 -0.00307 2.02238 R19 2.81574 0.00239 0.00000 0.00398 0.00413 2.81988 R20 2.07241 0.00077 0.00000 0.00397 0.00397 2.07637 R21 2.66570 -0.00587 0.00000 -0.00355 -0.00364 2.66206 R22 2.30072 0.00239 0.00000 0.00119 0.00119 2.30191 R23 2.67498 -0.00406 0.00000 0.00190 0.00169 2.67666 R24 2.30352 0.00318 0.00000 0.00127 0.00127 2.30479 A1 2.05309 0.00545 0.00000 0.00070 0.00068 2.05377 A2 2.12562 -0.00475 0.00000 -0.00675 -0.00677 2.11885 A3 2.08436 0.00152 0.00000 0.00726 0.00727 2.09162 A4 2.08315 -0.00275 0.00000 0.00166 0.00145 2.08460 A5 2.07399 0.00587 0.00000 -0.00295 -0.00327 2.07072 A6 2.04895 -0.00005 0.00000 0.01583 0.01563 2.06459 A7 1.97591 -0.00981 0.00000 0.01817 0.01818 1.99409 A8 2.11319 0.00551 0.00000 -0.00237 -0.00328 2.10991 A9 2.13870 -0.00635 0.00000 -0.01765 -0.01819 2.12051 A10 2.01968 -0.00018 0.00000 0.00974 0.00958 2.02926 A11 1.35885 0.03348 0.00000 0.01909 0.01944 1.37829 A12 1.71611 -0.01462 0.00000 -0.02881 -0.02928 1.68683 A13 1.92390 0.01553 0.00000 0.01156 0.01155 1.93544 A14 1.88991 0.00132 0.00000 0.00963 0.00953 1.89944 A15 1.94907 -0.01109 0.00000 -0.01840 -0.01839 1.93067 A16 1.87459 -0.00240 0.00000 0.00401 0.00387 1.87846 A17 1.95070 -0.00497 0.00000 -0.00421 -0.00422 1.94648 A18 1.87238 0.00168 0.00000 -0.00159 -0.00153 1.87085 A19 2.00176 -0.00592 0.00000 -0.00712 -0.00730 1.99446 A20 1.96488 0.00332 0.00000 -0.00259 -0.00296 1.96192 A21 1.85054 -0.00307 0.00000 0.01203 0.01207 1.86262 A22 2.01376 -0.00430 0.00000 -0.01871 -0.01888 1.99488 A23 1.77000 0.01445 0.00000 0.01499 0.01504 1.78503 A24 1.83418 -0.00284 0.00000 0.00908 0.00916 1.84334 A25 2.01224 0.00140 0.00000 0.00239 0.00237 2.01461 A26 2.03040 -0.00076 0.00000 0.00734 0.00727 2.03768 A27 1.97984 0.00211 0.00000 0.00636 0.00619 1.98603 A28 1.88823 -0.00836 0.00000 0.00193 0.00216 1.89039 A29 2.09903 0.02357 0.00000 0.01561 0.01527 2.11430 A30 2.29500 -0.01520 0.00000 -0.01875 -0.01903 2.27596 A31 1.86168 -0.00227 0.00000 -0.00460 -0.00506 1.85662 A32 2.21282 0.00762 0.00000 -0.01099 -0.01236 2.20046 A33 2.15698 -0.00845 0.00000 -0.00983 -0.01115 2.14582 A34 1.89320 0.00377 0.00000 0.00246 0.00275 1.89595 A35 2.32399 0.00438 0.00000 0.00601 0.00586 2.32985 A36 2.06513 -0.00816 0.00000 -0.00848 -0.00862 2.05651 A37 1.89426 0.00021 0.00000 -0.00095 -0.00104 1.89323 A38 1.88682 0.00662 0.00000 0.00105 0.00103 1.88785 A39 2.33836 0.00321 0.00000 0.00979 0.00980 2.34816 A40 2.05780 -0.00983 0.00000 -0.01078 -0.01077 2.04703 A41 1.61218 -0.01509 0.00000 0.00546 0.00546 1.61764 D1 -0.17030 0.01313 0.00000 -0.00423 -0.00417 -0.17447 D2 2.54922 0.02113 0.00000 0.03733 0.03716 2.58638 D3 -3.09637 0.00120 0.00000 -0.01158 -0.01142 -3.10779 D4 -0.37685 0.00920 0.00000 0.02998 0.02990 -0.34694 D5 0.75229 -0.00819 0.00000 -0.01640 -0.01633 0.73596 D6 3.13372 -0.00394 0.00000 0.00580 0.00590 3.13962 D7 -2.59956 0.00263 0.00000 -0.01100 -0.01097 -2.61053 D8 -0.21813 0.00688 0.00000 0.01120 0.01125 -0.20687 D9 -0.68158 -0.00211 0.00000 0.01753 0.01764 -0.66394 D10 3.08708 0.00552 0.00000 -0.02718 -0.02705 3.06003 D11 0.89132 0.03114 0.00000 0.04564 0.04549 0.93681 D12 2.87613 -0.01142 0.00000 -0.01902 -0.01906 2.85707 D13 0.36160 -0.00379 0.00000 -0.06374 -0.06374 0.29785 D14 -1.83416 0.02183 0.00000 0.00908 0.00880 -1.82536 D15 0.90284 0.00032 0.00000 -0.01974 -0.01982 0.88302 D16 2.94885 0.00692 0.00000 -0.00280 -0.00275 2.94610 D17 -1.27659 0.00332 0.00000 -0.00948 -0.00949 -1.28608 D18 -2.83051 -0.00447 0.00000 0.01762 0.01762 -2.81288 D19 -0.78449 0.00213 0.00000 0.03456 0.03469 -0.74980 D20 1.27325 -0.00147 0.00000 0.02788 0.02795 1.30120 D21 -1.19891 -0.00517 0.00000 -0.00766 -0.00783 -1.20675 D22 0.84710 0.00143 0.00000 0.00928 0.00924 0.85634 D23 2.90484 -0.00217 0.00000 0.00260 0.00250 2.90734 D24 0.37661 0.00495 0.00000 -0.06695 -0.06654 0.31007 D25 2.29530 0.01341 0.00000 -0.03397 -0.03394 2.26136 D26 -1.98680 0.01779 0.00000 -0.01792 -0.01837 -2.00517 D27 -0.33724 -0.00051 0.00000 0.01034 0.01038 -0.32686 D28 -2.68640 0.00863 0.00000 0.04876 0.04882 -2.63758 D29 1.60043 0.01215 0.00000 0.03217 0.03221 1.63264 D30 -2.39273 -0.00921 0.00000 -0.00987 -0.00990 -2.40263 D31 1.54129 -0.00007 0.00000 0.02855 0.02854 1.56983 D32 -0.45506 0.00345 0.00000 0.01196 0.01193 -0.44313 D33 1.84125 -0.00700 0.00000 -0.00804 -0.00803 1.83322 D34 -0.50791 0.00214 0.00000 0.03039 0.03041 -0.47750 D35 -2.50426 0.00566 0.00000 0.01379 0.01380 -2.49047 D36 -0.44891 0.00104 0.00000 0.00747 0.00748 -0.44143 D37 -2.85216 -0.00185 0.00000 -0.01458 -0.01462 -2.86678 D38 1.87770 -0.00489 0.00000 -0.02445 -0.02425 1.85345 D39 -0.52556 -0.00778 0.00000 -0.04650 -0.04634 -0.57190 D40 -2.43434 -0.00138 0.00000 -0.01257 -0.01255 -2.44689 D41 1.44559 -0.00427 0.00000 -0.03461 -0.03465 1.41094 D42 0.01212 0.00022 0.00000 0.00867 0.00860 0.02072 D43 2.82004 -0.01155 0.00000 -0.07215 -0.07185 2.74819 D44 3.11243 0.00004 0.00000 -0.01847 -0.01893 3.09350 D45 -0.36283 -0.01173 0.00000 -0.09929 -0.09938 -0.46221 D46 0.00778 0.00026 0.00000 -0.00735 -0.00730 0.00048 D47 3.12655 0.00063 0.00000 -0.00421 -0.00408 3.12248 D48 -3.08620 -0.00083 0.00000 0.02273 0.02245 -3.06376 D49 0.03257 -0.00045 0.00000 0.02586 0.02567 0.05824 D50 -1.88116 0.00227 0.00000 0.07370 0.07366 -1.80750 D51 1.20806 0.00260 0.00000 0.04016 0.04020 1.24827 D52 -0.02811 -0.00072 0.00000 -0.00719 -0.00714 -0.03525 D53 3.06635 -0.00154 0.00000 -0.00768 -0.00756 3.05879 D54 -2.84939 0.00679 0.00000 0.07072 0.07051 -2.77888 D55 0.24507 0.00597 0.00000 0.07023 0.07009 0.31516 D56 0.03322 0.00092 0.00000 0.00266 0.00268 0.03590 D57 -3.06932 0.00127 0.00000 0.00267 0.00263 -3.06669 D58 -0.02566 -0.00075 0.00000 0.00271 0.00268 -0.02298 D59 3.13451 -0.00120 0.00000 -0.00012 -0.00019 3.13433 Item Value Threshold Converged? Maximum Force 0.047333 0.000450 NO RMS Force 0.009550 0.000300 NO Maximum Displacement 0.114155 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-1.563452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998609 0.616288 -1.028822 2 6 0 1.369587 -0.584475 -0.450919 3 6 0 0.404867 -1.362739 0.196369 4 6 0 -0.614615 -0.565725 0.975720 5 6 0 -1.213830 0.540885 0.114330 6 6 0 -0.379211 0.898574 -1.124891 7 1 0 1.723873 1.238550 -1.572861 8 1 0 2.290598 -1.080357 -0.805297 9 1 0 0.656320 -2.355493 0.597160 10 1 0 -1.452053 -1.249401 1.282441 11 1 0 -0.161504 -0.156216 1.913639 12 1 0 -1.539051 1.419760 0.717476 13 1 0 -2.161106 0.119211 -0.346326 14 1 0 -0.658403 1.862800 -1.587355 15 6 0 -0.748735 -1.649688 -1.615640 16 6 0 -1.116059 -0.484657 -2.317054 17 6 0 -0.324867 -0.488225 -3.582243 18 8 0 0.518636 -1.616473 -3.582341 19 6 0 0.272633 -2.360890 -2.402681 20 8 0 0.917156 -3.383846 -2.242449 21 8 0 -0.310472 0.232640 -4.564060 22 1 0 -1.147904 -1.860503 -0.645310 23 1 0 -2.057991 0.069434 -2.202856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383267 0.000000 3 C 2.402118 1.398342 0.000000 4 C 2.831579 2.443913 1.510617 0.000000 5 C 2.491459 2.874019 2.500139 1.525004 0.000000 6 C 1.409717 2.389971 2.733869 2.571410 1.536294 7 H 1.099635 2.169722 3.411255 3.901180 3.458823 8 H 2.144249 1.104421 2.153847 3.446322 3.969277 9 H 3.404770 2.178009 1.099737 2.227522 3.481320 10 H 3.850776 3.377619 2.154193 1.123740 2.150897 11 H 3.255872 2.849347 2.173819 1.119240 2.197920 12 H 3.183527 3.720521 3.434046 2.205317 1.114440 13 H 3.270579 3.601653 3.012459 2.146760 1.134612 14 H 2.147427 3.375409 3.836185 3.531148 2.225240 15 C 2.920996 2.641693 2.167144 2.812137 2.829792 16 C 2.709879 3.109800 3.066192 3.331723 2.640629 17 C 3.080828 3.561689 3.946542 4.567821 3.938779 18 O 3.425792 3.405134 3.788927 4.812925 4.617468 19 C 3.358291 2.858029 2.787265 3.927266 4.118885 20 O 4.180980 3.354214 3.208605 4.543649 5.049656 21 O 3.789299 4.517543 5.071353 5.605270 4.774768 22 H 3.299863 2.829098 1.835017 2.142099 2.519536 23 H 3.319669 3.904506 3.724656 3.548254 2.510821 6 7 8 9 10 6 C 0.000000 7 H 2.176976 0.000000 8 H 3.338590 2.507521 0.000000 9 H 3.824491 4.331952 2.502743 0.000000 10 H 3.400004 4.942586 4.288900 2.477556 0.000000 11 H 3.223762 4.201869 3.776169 2.690496 1.805265 12 H 2.238566 3.990634 4.820336 4.368829 2.729685 13 H 2.094927 4.224971 4.633281 3.866810 2.242485 14 H 1.105240 2.462751 4.239151 4.928955 4.307134 15 C 2.621263 3.802308 3.196615 2.714558 3.008946 16 C 1.969143 3.404186 3.774332 3.890243 3.695143 17 C 2.822188 3.349135 3.860403 4.681541 5.051246 18 O 3.629139 3.693476 3.337550 4.246567 5.261602 19 C 3.561144 3.968711 2.874646 3.024283 4.217827 20 O 4.611791 4.739798 3.042665 3.031323 4.753299 21 O 3.503724 3.754689 4.755820 5.854170 6.138503 22 H 2.904030 4.325689 3.529521 2.245878 2.045036 23 H 2.160505 4.008269 4.710140 4.592150 3.775418 11 12 13 14 15 11 H 0.000000 12 H 2.410839 0.000000 13 H 3.030134 1.791663 0.000000 14 H 4.071891 2.506805 2.615028 0.000000 15 C 3.876997 3.935676 2.595179 3.513764 0.000000 16 C 4.349460 3.607505 2.310962 2.500493 1.408618 17 C 5.508324 4.858213 3.769869 3.101313 2.322970 18 O 5.727192 5.651656 4.545922 4.179801 2.339924 19 C 4.866176 5.225982 4.037645 4.401266 1.472560 20 O 5.371607 6.153758 5.034122 5.517140 2.485033 21 O 6.491069 5.550971 4.607276 3.411635 3.525396 22 H 3.228900 3.573557 2.243934 3.871698 1.070196 23 H 4.537963 3.258989 1.860057 2.356660 2.239275 16 17 18 19 20 16 C 0.000000 17 C 1.492214 0.000000 18 O 2.356733 1.408703 0.000000 19 C 2.335818 2.292433 1.416429 0.000000 20 O 3.541868 3.423784 2.253383 1.219641 0.000000 21 O 2.492494 1.218120 2.251757 3.426071 4.469442 22 H 2.165339 3.344565 3.385714 2.314447 3.022565 23 H 1.098769 2.284165 3.374059 3.373160 4.558312 21 22 23 21 O 0.000000 22 H 4.520967 0.000000 23 H 2.942065 2.641755 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 0.841450 -0.678604 1.483688 2 6 0 1.020688 0.688715 1.375336 3 6 0 1.531532 1.222983 0.188341 4 6 0 2.609024 0.383478 -0.456802 5 6 0 2.158596 -1.066901 -0.595187 6 6 0 0.981116 -1.451985 0.313357 7 1 0 0.412838 -1.130218 2.390073 8 1 0 0.442959 1.352887 2.042307 9 1 0 1.612363 2.310678 0.047601 10 1 0 2.806620 0.778514 -1.490095 11 1 0 3.566938 0.463072 0.116577 12 1 0 3.013072 -1.781748 -0.566184 13 1 0 1.708050 -1.171346 -1.631259 14 1 0 0.836627 -2.542760 0.417697 15 6 0 -0.149048 0.523258 -0.987477 16 6 0 -0.456468 -0.847881 -0.889115 17 6 0 -1.753536 -0.936754 -0.156709 18 8 0 -2.158790 0.364295 0.200342 19 6 0 -1.210424 1.285249 -0.308297 20 8 0 -1.411393 2.469352 -0.096079 21 8 0 -2.493702 -1.861254 0.128371 22 1 0 0.763697 0.854922 -1.437159 23 1 0 -0.089661 -1.642502 -1.553438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892562 0.8446555 0.6409111 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5432496739 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.586003712880E-02 A.U. after 15 cycles Convg = 0.3472D-08 -V/T = 1.0000 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 0.000651565 0.002576368 -0.008981743 2 6 0.006867720 -0.014635211 -0.016511732 3 6 0.015918670 0.031419758 0.027562663 4 6 -0.003978058 -0.000318375 -0.006683893 5 6 -0.005650861 -0.009785655 -0.024325784 6 6 0.000237252 0.014801716 0.036004216 7 1 0.001147470 -0.000914133 -0.000624920 8 1 0.006307684 0.004152873 0.008584711 9 1 -0.002486306 -0.003864472 -0.006106578 10 1 -0.000009611 0.000288143 0.004902851 11 1 0.002919999 0.000382726 -0.001573907 12 1 0.009006929 0.002968114 -0.000478988 13 1 -0.006052916 0.004538278 0.013273165 14 1 -0.003760390 -0.003633245 -0.004370757 15 6 0.006105463 -0.003226933 -0.003624435 16 6 0.014210271 0.025023685 0.010899858 17 6 -0.004815754 -0.005840028 0.000884738 18 8 0.000592433 -0.000880410 -0.002113340 19 6 -0.007156934 0.002030243 -0.000503072 20 8 0.002638293 -0.001529112 -0.003683447 21 8 0.004210485 0.000044241 -0.002203004 22 1 -0.029846007 -0.034980012 -0.005342110 23 1 -0.007057396 -0.008618562 -0.014984492 ------------------------------------------------------------------- Cartesian Forces: Max 0.036004216 RMS 0.011533506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034940266 RMS 0.007560042 Search for a saddle point. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.64626 -0.00415 0.00195 0.00351 0.00426 Eigenvalues --- 0.00807 0.01037 0.01120 0.01799 0.02018 Eigenvalues --- 0.02330 0.03253 0.03610 0.04033 0.04514 Eigenvalues --- 0.04742 0.04885 0.05212 0.05591 0.05810 Eigenvalues --- 0.06102 0.06692 0.07125 0.08347 0.09080 Eigenvalues --- 0.09338 0.11181 0.11462 0.11916 0.12339 Eigenvalues --- 0.13681 0.15904 0.17782 0.18344 0.20622 Eigenvalues --- 0.20992 0.21520 0.25881 0.26852 0.28143 Eigenvalues --- 0.29839 0.30138 0.31197 0.32442 0.32648 Eigenvalues --- 0.34702 0.35041 0.35505 0.35701 0.35988 Eigenvalues --- 0.36225 0.37920 0.39731 0.45711 0.52408 Eigenvalues --- 0.56539 0.71506 0.76056 0.89223 1.07014 Eigenvalues --- 1.21087 1.22151 3.554101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.60180 -0.25047 0.20807 -0.20132 -0.16622 D45 R1 A29 D21 A30 1 0.16490 0.16343 0.16293 -0.16221 -0.15432 RFO step: Lambda0=1.224747771D-05 Lambda=-3.98170560D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.02946607 RMS(Int)= 0.00056207 Iteration 2 RMS(Cart)= 0.00131535 RMS(Int)= 0.00016089 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00016089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 0.00789 0.00000 0.00257 0.00250 2.61650 R2 2.66398 0.00634 0.00000 -0.00227 -0.00228 2.66170 R3 2.07801 0.00055 0.00000 0.00044 0.00044 2.07845 R4 2.64248 0.00776 0.00000 0.00237 0.00230 2.64479 R5 2.08705 0.00064 0.00000 -0.00131 -0.00131 2.08574 R6 2.85465 0.00314 0.00000 0.00045 0.00040 2.85505 R7 2.07820 0.00069 0.00000 0.00076 0.00076 2.07896 R8 3.46768 0.03494 0.00000 0.11831 0.11831 3.58599 R9 2.88184 -0.00291 0.00000 0.00747 0.00755 2.88939 R10 2.12356 0.00117 0.00000 -0.00078 -0.00078 2.12279 R11 2.11506 0.00000 0.00000 0.00249 0.00249 2.11755 R12 2.90317 -0.01253 0.00000 -0.06034 -0.06025 2.84293 R13 2.10599 -0.00055 0.00000 0.00381 0.00381 2.10979 R14 2.14411 -0.00202 0.00000 -0.00348 -0.00348 2.14063 R15 2.08860 -0.00039 0.00000 -0.00074 -0.00074 2.08786 R16 2.66190 0.01517 0.00000 0.00388 0.00396 2.66586 R17 2.78274 0.00252 0.00000 0.00390 0.00394 2.78667 R18 2.02238 0.01853 0.00000 -0.00038 -0.00038 2.02200 R19 2.81988 0.00237 0.00000 -0.00108 -0.00108 2.81880 R20 2.07637 0.00015 0.00000 -0.00294 -0.00294 2.07344 R21 2.66206 -0.00445 0.00000 0.00061 0.00054 2.66260 R22 2.30191 0.00185 0.00000 0.00110 0.00110 2.30302 R23 2.67666 -0.00296 0.00000 -0.00211 -0.00216 2.67450 R24 2.30479 0.00219 0.00000 0.00093 0.00093 2.30572 A1 2.05377 0.00452 0.00000 0.00100 0.00106 2.05483 A2 2.11885 -0.00379 0.00000 -0.00298 -0.00301 2.11584 A3 2.09162 0.00093 0.00000 0.00326 0.00322 2.09484 A4 2.08460 -0.00475 0.00000 -0.00550 -0.00565 2.07896 A5 2.07072 0.00595 0.00000 0.00943 0.00933 2.08004 A6 2.06459 0.00090 0.00000 0.00651 0.00637 2.07096 A7 1.99409 -0.00678 0.00000 0.00981 0.00959 2.00369 A8 2.10991 0.00415 0.00000 -0.00961 -0.00978 2.10013 A9 2.12051 -0.00727 0.00000 0.02273 0.02274 2.14325 A10 2.02926 0.00044 0.00000 0.01718 0.01698 2.04624 A11 1.37829 0.02477 0.00000 -0.01497 -0.01488 1.36341 A12 1.68683 -0.01027 0.00000 -0.03046 -0.03013 1.65670 A13 1.93544 0.01100 0.00000 -0.00309 -0.00317 1.93228 A14 1.89944 0.00174 0.00000 0.01395 0.01394 1.91338 A15 1.93067 -0.00867 0.00000 -0.00685 -0.00697 1.92370 A16 1.87846 -0.00233 0.00000 0.01188 0.01176 1.89021 A17 1.94648 -0.00292 0.00000 -0.00938 -0.00938 1.93711 A18 1.87085 0.00112 0.00000 -0.00534 -0.00527 1.86558 A19 1.99446 -0.00354 0.00000 0.00812 0.00806 2.00253 A20 1.96192 0.00212 0.00000 -0.01758 -0.01783 1.94409 A21 1.86262 -0.00238 0.00000 0.00874 0.00839 1.87101 A22 1.99488 -0.00416 0.00000 -0.02161 -0.02179 1.97308 A23 1.78503 0.01093 0.00000 0.02472 0.02445 1.80948 A24 1.84334 -0.00185 0.00000 0.00481 0.00507 1.84841 A25 2.01461 0.00334 0.00000 0.02150 0.02120 2.03581 A26 2.03768 -0.00056 0.00000 0.00996 0.00923 2.04690 A27 1.98603 -0.00044 0.00000 0.00749 0.00679 1.99282 A28 1.89039 -0.00692 0.00000 -0.00419 -0.00430 1.88609 A29 2.11430 0.01919 0.00000 0.00037 -0.00005 2.11425 A30 2.27596 -0.01224 0.00000 0.00691 0.00649 2.28246 A31 1.85662 -0.00151 0.00000 0.00180 0.00182 1.85843 A32 2.20046 0.00505 0.00000 -0.00768 -0.00794 2.19252 A33 2.14582 -0.00688 0.00000 -0.00696 -0.00721 2.13861 A34 1.89595 0.00274 0.00000 0.00034 0.00036 1.89631 A35 2.32985 0.00314 0.00000 0.00561 0.00559 2.33544 A36 2.05651 -0.00588 0.00000 -0.00567 -0.00569 2.05081 A37 1.89323 0.00014 0.00000 -0.00034 -0.00038 1.89285 A38 1.88785 0.00550 0.00000 0.00248 0.00256 1.89041 A39 2.34816 0.00209 0.00000 0.00327 0.00322 2.35138 A40 2.04703 -0.00758 0.00000 -0.00565 -0.00569 2.04134 A41 1.61764 -0.02212 0.00000 -0.07087 -0.07087 1.54677 D1 -0.17447 0.01058 0.00000 0.02695 0.02690 -0.14757 D2 2.58638 0.01686 0.00000 0.05849 0.05855 2.64493 D3 -3.10779 0.00144 0.00000 0.01958 0.01951 -3.08828 D4 -0.34694 0.00772 0.00000 0.05112 0.05116 -0.29578 D5 0.73596 -0.00577 0.00000 -0.02782 -0.02800 0.70796 D6 3.13962 -0.00296 0.00000 0.02472 0.02479 -3.11878 D7 -2.61053 0.00262 0.00000 -0.02134 -0.02148 -2.63200 D8 -0.20687 0.00543 0.00000 0.03120 0.03131 -0.17556 D9 -0.66394 -0.00034 0.00000 0.00558 0.00552 -0.65842 D10 3.06003 0.00358 0.00000 -0.03100 -0.03074 3.02929 D11 0.93681 0.02330 0.00000 0.00347 0.00354 0.94035 D12 2.85707 -0.00769 0.00000 -0.02650 -0.02662 2.83045 D13 0.29785 -0.00377 0.00000 -0.06308 -0.06289 0.23497 D14 -1.82536 0.01594 0.00000 -0.02861 -0.02861 -1.85397 D15 0.88302 -0.00017 0.00000 -0.02520 -0.02517 0.85784 D16 2.94610 0.00456 0.00000 -0.00391 -0.00392 2.94218 D17 -1.28608 0.00194 0.00000 -0.00599 -0.00604 -1.29213 D18 -2.81288 -0.00245 0.00000 0.00038 0.00066 -2.81222 D19 -0.74980 0.00228 0.00000 0.02167 0.02192 -0.72788 D20 1.30120 -0.00034 0.00000 0.01959 0.01979 1.32100 D21 -1.20675 -0.00207 0.00000 -0.04436 -0.04439 -1.25114 D22 0.85634 0.00266 0.00000 -0.02307 -0.02313 0.83320 D23 2.90734 0.00004 0.00000 -0.02515 -0.02526 2.88208 D24 0.31007 0.00280 0.00000 -0.00577 -0.00574 0.30433 D25 2.26136 0.00900 0.00000 -0.00218 -0.00249 2.25887 D26 -2.00517 0.01199 0.00000 0.01968 0.01995 -1.98522 D27 -0.32686 0.00016 0.00000 0.01670 0.01676 -0.31010 D28 -2.63758 0.00759 0.00000 0.05780 0.05775 -2.57983 D29 1.63264 0.01012 0.00000 0.05606 0.05614 1.68878 D30 -2.40263 -0.00684 0.00000 -0.00574 -0.00569 -2.40832 D31 1.56983 0.00059 0.00000 0.03537 0.03530 1.60513 D32 -0.44313 0.00312 0.00000 0.03363 0.03368 -0.40945 D33 1.83322 -0.00515 0.00000 -0.00121 -0.00112 1.83210 D34 -0.47750 0.00229 0.00000 0.03990 0.03987 -0.43763 D35 -2.49047 0.00482 0.00000 0.03815 0.03826 -2.45221 D36 -0.44143 0.00106 0.00000 0.00626 0.00633 -0.43510 D37 -2.86678 -0.00155 0.00000 -0.04553 -0.04562 -2.91240 D38 1.85345 -0.00350 0.00000 -0.03334 -0.03312 1.82033 D39 -0.57190 -0.00612 0.00000 -0.08514 -0.08506 -0.65696 D40 -2.44689 -0.00107 0.00000 -0.02253 -0.02264 -2.46954 D41 1.41094 -0.00368 0.00000 -0.07432 -0.07459 1.33635 D42 0.02072 0.00065 0.00000 -0.00625 -0.00624 0.01448 D43 2.74819 -0.00956 0.00000 -0.03885 -0.03875 2.70944 D44 3.09350 0.00033 0.00000 0.03604 0.03589 3.12939 D45 -0.46221 -0.00988 0.00000 0.00344 0.00338 -0.45884 D46 0.00048 -0.00018 0.00000 0.00631 0.00631 0.00678 D47 3.12248 0.00070 0.00000 0.01325 0.01328 3.13576 D48 -3.06376 -0.00152 0.00000 -0.04082 -0.04089 -3.10465 D49 0.05824 -0.00064 0.00000 -0.03388 -0.03392 0.02432 D50 -1.80750 0.00227 0.00000 -0.00480 -0.00488 -1.81238 D51 1.24827 0.00256 0.00000 0.04737 0.04744 1.29571 D52 -0.03525 -0.00103 0.00000 0.00411 0.00411 -0.03114 D53 3.05879 -0.00109 0.00000 0.01153 0.01157 3.07036 D54 -2.77888 0.00531 0.00000 0.03575 0.03569 -2.74319 D55 0.31516 0.00526 0.00000 0.04317 0.04315 0.35831 D56 0.03590 0.00095 0.00000 -0.00024 -0.00024 0.03566 D57 -3.06669 0.00076 0.00000 -0.00666 -0.00663 -3.07332 D58 -0.02298 -0.00047 0.00000 -0.00361 -0.00362 -0.02660 D59 3.13433 -0.00128 0.00000 -0.00927 -0.00927 3.12506 Item Value Threshold Converged? Maximum Force 0.034940 0.000450 NO RMS Force 0.007560 0.000300 NO Maximum Displacement 0.108022 0.001800 NO RMS Displacement 0.029819 0.001200 NO Predicted change in Energy=-1.188046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989292 0.629365 -1.042610 2 6 0 1.373759 -0.570912 -0.469359 3 6 0 0.412475 -1.354758 0.178937 4 6 0 -0.619613 -0.575019 0.959581 5 6 0 -1.206316 0.550149 0.106578 6 6 0 -0.388516 0.915745 -1.102058 7 1 0 1.704819 1.248635 -1.603177 8 1 0 2.311132 -1.049875 -0.801228 9 1 0 0.671117 -2.358158 0.548532 10 1 0 -1.456711 -1.258596 1.265945 11 1 0 -0.168127 -0.170524 1.902024 12 1 0 -1.481888 1.433411 0.731380 13 1 0 -2.176997 0.165902 -0.333089 14 1 0 -0.688149 1.865294 -1.580876 15 6 0 -0.761619 -1.666856 -1.602184 16 6 0 -1.114501 -0.494077 -2.302306 17 6 0 -0.303097 -0.488114 -3.553938 18 8 0 0.534977 -1.620757 -3.553029 19 6 0 0.266436 -2.375779 -2.386471 20 8 0 0.899602 -3.408113 -2.237748 21 8 0 -0.259570 0.243411 -4.527701 22 1 0 -1.202370 -1.899825 -0.655424 23 1 0 -2.069658 0.038903 -2.215751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384592 0.000000 3 C 2.400341 1.399560 0.000000 4 C 2.836879 2.452635 1.510828 0.000000 5 C 2.479436 2.871458 2.500878 1.528999 0.000000 6 C 1.408511 2.390831 2.727218 2.554631 1.504413 7 H 1.099868 2.169308 3.409360 3.911064 3.447586 8 H 2.150668 1.103726 2.158374 3.451841 3.969462 9 H 3.399744 2.173490 1.100141 2.239315 3.489747 10 H 3.857040 3.390539 2.164415 1.123330 2.162959 11 H 3.263481 2.856778 2.169916 1.120560 2.195639 12 H 3.146469 3.689690 3.415800 2.197586 1.116454 13 H 3.277744 3.628958 3.046300 2.155320 1.132773 14 H 2.151990 3.379651 3.831064 3.523315 2.201273 15 C 2.941333 2.654096 2.155990 2.788353 2.834207 16 C 2.697203 3.091446 3.037926 3.300208 2.627082 17 C 3.037400 3.511884 3.898393 4.525438 3.910648 18 O 3.401713 3.363740 3.743438 4.773917 4.597570 19 C 3.370367 2.856402 2.764983 3.901779 4.116473 20 O 4.211606 3.376645 3.208415 4.534021 5.059505 21 O 3.722160 4.449834 5.015798 5.559651 4.739932 22 H 3.368991 2.904664 1.897625 2.168630 2.565743 23 H 3.328976 3.908821 3.719920 3.544328 2.529811 6 7 8 9 10 6 C 0.000000 7 H 2.178069 0.000000 8 H 3.352948 2.508762 0.000000 9 H 3.816505 4.325199 2.494616 0.000000 10 H 3.387660 4.951095 4.302722 2.500274 0.000000 11 H 3.202040 4.219996 3.771944 2.705923 1.802483 12 H 2.196574 3.954668 4.785666 4.364042 2.744685 13 H 2.086203 4.225391 4.673390 3.906391 2.259406 14 H 1.104849 2.471247 4.254615 4.921335 4.295785 15 C 2.656908 3.818823 3.234810 2.675109 2.979261 16 C 1.988781 3.387387 3.781152 3.845843 3.665244 17 C 2.826630 3.294464 3.837601 4.612637 5.015550 18 O 3.646086 3.661129 3.324611 4.169543 5.226901 19 C 3.593441 3.977295 2.907198 2.962823 4.190165 20 O 4.652397 4.768266 3.101176 2.986296 4.737985 21 O 3.493378 3.663624 4.708258 5.779488 6.103729 22 H 2.964672 4.388939 3.617785 2.273660 2.041451 23 H 2.198955 4.010657 4.730500 4.571543 3.765822 11 12 13 14 15 11 H 0.000000 12 H 2.380963 0.000000 13 H 3.023982 1.795229 0.000000 14 H 4.067625 2.482554 2.581003 0.000000 15 C 3.856256 3.946639 2.640625 3.532978 0.000000 16 C 4.321655 3.612954 2.332871 2.503771 1.410711 17 C 5.466864 4.842082 3.783267 3.095120 2.325730 18 O 5.688157 5.634878 4.573289 4.187837 2.342879 19 C 4.841816 5.223750 4.080060 4.421190 1.474645 20 O 5.362811 6.158537 5.085939 5.546284 2.489091 21 O 6.443684 5.528842 4.612733 3.390864 3.529847 22 H 3.255868 3.621025 2.306735 3.911139 1.069996 23 H 4.540457 3.312961 1.889992 2.376413 2.235406 16 17 18 19 20 16 C 0.000000 17 C 1.491642 0.000000 18 O 2.356798 1.408989 0.000000 19 C 2.335568 2.291425 1.415284 0.000000 20 O 3.542935 3.421291 2.248901 1.220136 0.000000 21 O 2.495432 1.218703 2.248647 3.423698 4.463317 22 H 2.167042 3.347089 3.390039 2.319579 3.032650 23 H 1.097216 2.277988 3.365547 3.364100 4.549605 21 22 23 21 O 0.000000 22 H 4.525137 0.000000 23 H 2.943358 2.635427 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 0.837634 -0.710570 1.466750 2 6 0 0.976758 0.665395 1.399965 3 6 0 1.478634 1.243027 0.228116 4 6 0 2.577906 0.455826 -0.446064 5 6 0 2.176933 -1.011818 -0.597985 6 6 0 1.038519 -1.447873 0.283562 7 1 0 0.400810 -1.197293 2.351054 8 1 0 0.403377 1.298748 2.098755 9 1 0 1.498983 2.336891 0.112549 10 1 0 2.770185 0.876737 -1.469653 11 1 0 3.533653 0.553131 0.130767 12 1 0 3.064688 -1.685495 -0.530753 13 1 0 1.768196 -1.140597 -1.646567 14 1 0 0.903921 -2.543021 0.340344 15 6 0 -0.153488 0.550646 -0.998702 16 6 0 -0.424841 -0.831109 -0.913698 17 6 0 -1.709712 -0.964932 -0.167914 18 8 0 -2.149228 0.320264 0.206714 19 6 0 -1.234726 1.272657 -0.302857 20 8 0 -1.478933 2.447480 -0.081754 21 8 0 -2.420476 -1.910479 0.125330 22 1 0 0.729093 0.912382 -1.483562 23 1 0 -0.065516 -1.597100 -1.612286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822399 0.8537773 0.6463624 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9500682301 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.167290693922E-01 A.U. after 15 cycles Convg = 0.5701D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003278114 0.001241068 -0.007208183 2 6 0.005326331 -0.010898173 -0.014396567 3 6 0.011769682 0.027266230 0.022591258 4 6 -0.000887962 0.000202288 -0.007395712 5 6 -0.012895768 -0.011493664 -0.005980072 6 6 0.007351757 0.013447588 0.017493506 7 1 0.000774333 -0.000687287 -0.000435419 8 1 0.005040735 0.003863637 0.007299973 9 1 -0.002971783 -0.002596626 -0.004196631 10 1 0.000436192 0.000298535 0.003290060 11 1 0.002564467 0.000148923 -0.001678086 12 1 0.006558787 0.002294572 0.000369300 13 1 -0.005686874 0.003616110 0.011936138 14 1 -0.002719907 -0.002588822 -0.004509977 15 6 0.009518618 0.000730662 -0.001267150 16 6 0.012003236 0.021647342 0.008317859 17 6 -0.004080775 -0.005215794 0.000085747 18 8 0.000217924 -0.000508321 -0.001607230 19 6 -0.007110745 0.000360806 -0.000641151 20 8 0.001989222 -0.000738667 -0.002670405 21 8 0.003489362 -0.000215891 -0.001223224 22 1 -0.028164909 -0.033378829 -0.005426593 23 1 -0.005800037 -0.006795688 -0.012747439 ------------------------------------------------------------------- Cartesian Forces: Max 0.033378829 RMS 0.009508138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029745179 RMS 0.006678946 Search for a saddle point. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.64641 -0.00232 0.00310 0.00422 0.00453 Eigenvalues --- 0.00806 0.01093 0.01372 0.01719 0.02042 Eigenvalues --- 0.02451 0.02943 0.03646 0.04094 0.04510 Eigenvalues --- 0.04726 0.04894 0.05294 0.05563 0.05777 Eigenvalues --- 0.06103 0.06576 0.07134 0.08257 0.09044 Eigenvalues --- 0.09306 0.11187 0.11484 0.11803 0.12320 Eigenvalues --- 0.13792 0.15886 0.17787 0.18553 0.20631 Eigenvalues --- 0.21283 0.21821 0.25923 0.26982 0.28145 Eigenvalues --- 0.29911 0.30149 0.31221 0.32444 0.32655 Eigenvalues --- 0.34701 0.35070 0.35523 0.35710 0.35985 Eigenvalues --- 0.36224 0.37926 0.39731 0.45714 0.52401 Eigenvalues --- 0.56567 0.71461 0.76065 0.89172 1.06980 Eigenvalues --- 1.21087 1.22152 3.558071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60601 -0.25078 -0.20133 0.19688 0.17025 R4 R1 A29 D21 D24 1 -0.16574 0.16297 0.16220 -0.15907 0.15550 RFO step: Lambda0=2.184736054D-05 Lambda=-3.13763679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.02339646 RMS(Int)= 0.00056676 Iteration 2 RMS(Cart)= 0.00068003 RMS(Int)= 0.00017314 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00017314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61650 0.00517 0.00000 0.00460 0.00466 2.62116 R2 2.66170 0.00670 0.00000 -0.00139 -0.00136 2.66034 R3 2.07845 0.00034 0.00000 -0.00024 -0.00024 2.07821 R4 2.64479 0.00746 0.00000 -0.00090 -0.00087 2.64392 R5 2.08574 0.00041 0.00000 -0.00117 -0.00117 2.08457 R6 2.85505 0.00057 0.00000 -0.02829 -0.02831 2.82674 R7 2.07896 0.00026 0.00000 -0.00072 -0.00072 2.07825 R8 3.58599 0.02975 0.00000 0.14361 0.14361 3.72960 R9 2.88939 -0.00491 0.00000 -0.00153 -0.00159 2.88780 R10 2.12279 0.00039 0.00000 -0.00012 -0.00012 2.12267 R11 2.11755 -0.00032 0.00000 0.00241 0.00241 2.11996 R12 2.84293 0.00528 0.00000 0.02585 0.02582 2.86875 R13 2.10979 0.00040 0.00000 0.00256 0.00256 2.11235 R14 2.14063 -0.00099 0.00000 -0.00105 -0.00105 2.13958 R15 2.08786 0.00047 0.00000 -0.00006 -0.00006 2.08780 R16 2.66586 0.01387 0.00000 0.00321 0.00329 2.66915 R17 2.78667 0.00124 0.00000 -0.00149 -0.00142 2.78525 R18 2.02200 0.01663 0.00000 -0.00703 -0.00703 2.01497 R19 2.81880 0.00179 0.00000 0.00148 0.00145 2.82024 R20 2.07344 0.00074 0.00000 -0.00004 -0.00004 2.07340 R21 2.66260 -0.00394 0.00000 -0.00120 -0.00129 2.66131 R22 2.30302 0.00097 0.00000 0.00051 0.00051 2.30353 R23 2.67450 -0.00257 0.00000 -0.00108 -0.00111 2.67339 R24 2.30572 0.00133 0.00000 0.00077 0.00077 2.30650 A1 2.05483 0.00296 0.00000 -0.00069 -0.00069 2.05414 A2 2.11584 -0.00259 0.00000 0.00065 0.00061 2.11646 A3 2.09484 0.00095 0.00000 0.00164 0.00162 2.09646 A4 2.07896 -0.00259 0.00000 0.00069 0.00050 2.07946 A5 2.08004 0.00379 0.00000 -0.00334 -0.00368 2.07636 A6 2.07096 0.00047 0.00000 0.01502 0.01480 2.08575 A7 2.00369 -0.00490 0.00000 0.02061 0.02044 2.02412 A8 2.10013 0.00412 0.00000 0.00083 -0.00016 2.09997 A9 2.14325 -0.00729 0.00000 -0.01375 -0.01410 2.12915 A10 2.04624 -0.00129 0.00000 0.00652 0.00607 2.05231 A11 1.36341 0.02191 0.00000 0.00912 0.00944 1.37285 A12 1.65670 -0.00872 0.00000 -0.03789 -0.03820 1.61851 A13 1.93228 0.01145 0.00000 0.00973 0.00971 1.94199 A14 1.91338 0.00078 0.00000 0.00697 0.00689 1.92027 A15 1.92370 -0.00836 0.00000 -0.01201 -0.01199 1.91171 A16 1.89021 -0.00335 0.00000 0.00307 0.00300 1.89322 A17 1.93711 -0.00239 0.00000 -0.00586 -0.00588 1.93122 A18 1.86558 0.00160 0.00000 -0.00185 -0.00182 1.86376 A19 2.00253 -0.00608 0.00000 -0.00444 -0.00467 1.99785 A20 1.94409 0.00250 0.00000 -0.00664 -0.00689 1.93720 A21 1.87101 -0.00213 0.00000 0.00566 0.00568 1.87669 A22 1.97308 -0.00155 0.00000 -0.01654 -0.01667 1.95641 A23 1.80948 0.01021 0.00000 0.02217 0.02220 1.83168 A24 1.84841 -0.00216 0.00000 0.00452 0.00463 1.85304 A25 2.03581 0.00153 0.00000 0.00524 0.00512 2.04093 A26 2.04690 -0.00087 0.00000 0.00783 0.00774 2.05464 A27 1.99282 0.00087 0.00000 0.00445 0.00425 1.99707 A28 1.88609 -0.00571 0.00000 -0.00055 -0.00081 1.88529 A29 2.11425 0.01871 0.00000 -0.00565 -0.00624 2.10801 A30 2.28246 -0.01296 0.00000 0.00769 0.00708 2.28954 A31 1.85843 -0.00166 0.00000 -0.00187 -0.00177 1.85667 A32 2.19252 0.00442 0.00000 -0.00117 -0.00134 2.19118 A33 2.13861 -0.00588 0.00000 -0.00506 -0.00513 2.13348 A34 1.89631 0.00239 0.00000 0.00121 0.00118 1.89749 A35 2.33544 0.00241 0.00000 0.00461 0.00461 2.34005 A36 2.05081 -0.00481 0.00000 -0.00557 -0.00556 2.04525 A37 1.89285 0.00025 0.00000 -0.00071 -0.00075 1.89210 A38 1.89041 0.00470 0.00000 0.00180 0.00191 1.89232 A39 2.35138 0.00126 0.00000 0.00428 0.00420 2.35559 A40 2.04134 -0.00595 0.00000 -0.00599 -0.00606 2.03528 A41 1.54677 -0.02251 0.00000 -0.04553 -0.04553 1.50123 D1 -0.14757 0.00861 0.00000 0.00650 0.00659 -0.14098 D2 2.64493 0.01398 0.00000 0.04864 0.04846 2.69339 D3 -3.08828 0.00105 0.00000 -0.00265 -0.00248 -3.09075 D4 -0.29578 0.00643 0.00000 0.03949 0.03940 -0.25638 D5 0.70796 -0.00498 0.00000 -0.02054 -0.02045 0.68751 D6 -3.11878 -0.00246 0.00000 0.00616 0.00629 -3.11249 D7 -2.63200 0.00205 0.00000 -0.01162 -0.01161 -2.64361 D8 -0.17556 0.00457 0.00000 0.01508 0.01514 -0.16042 D9 -0.65842 -0.00150 0.00000 0.01403 0.01413 -0.64429 D10 3.02929 0.00294 0.00000 -0.04063 -0.04059 2.98869 D11 0.94035 0.01988 0.00000 0.03268 0.03257 0.97292 D12 2.83045 -0.00752 0.00000 -0.02423 -0.02425 2.80619 D13 0.23497 -0.00309 0.00000 -0.07889 -0.07897 0.15599 D14 -1.85397 0.01386 0.00000 -0.00558 -0.00581 -1.85979 D15 0.85784 0.00064 0.00000 -0.02937 -0.02949 0.82836 D16 2.94218 0.00413 0.00000 -0.01509 -0.01510 2.92708 D17 -1.29213 0.00159 0.00000 -0.02028 -0.02033 -1.31246 D18 -2.81222 -0.00183 0.00000 0.02147 0.02147 -2.79075 D19 -0.72788 0.00166 0.00000 0.03575 0.03585 -0.69203 D20 1.32100 -0.00088 0.00000 0.03055 0.03063 1.35162 D21 -1.25114 -0.00021 0.00000 -0.01861 -0.01876 -1.26990 D22 0.83320 0.00328 0.00000 -0.00433 -0.00438 0.82882 D23 2.88208 0.00074 0.00000 -0.00952 -0.00961 2.87248 D24 0.30433 0.00221 0.00000 -0.04498 -0.04460 0.25973 D25 2.25887 0.00950 0.00000 -0.01534 -0.01532 2.24355 D26 -1.98522 0.00964 0.00000 -0.00149 -0.00189 -1.98711 D27 -0.31010 0.00080 0.00000 0.02419 0.02421 -0.28588 D28 -2.57983 0.00615 0.00000 0.05788 0.05791 -2.52192 D29 1.68878 0.00865 0.00000 0.05269 0.05274 1.74152 D30 -2.40832 -0.00495 0.00000 0.00784 0.00781 -2.40051 D31 1.60513 0.00039 0.00000 0.04153 0.04150 1.64663 D32 -0.40945 0.00290 0.00000 0.03634 0.03633 -0.37311 D33 1.83210 -0.00352 0.00000 0.01157 0.01155 1.84366 D34 -0.43763 0.00182 0.00000 0.04526 0.04524 -0.39239 D35 -2.45221 0.00432 0.00000 0.04007 0.04008 -2.41213 D36 -0.43510 0.00001 0.00000 -0.00104 -0.00098 -0.43608 D37 -2.91240 -0.00174 0.00000 -0.02822 -0.02819 -2.94059 D38 1.82033 -0.00348 0.00000 -0.03029 -0.03014 1.79019 D39 -0.65696 -0.00523 0.00000 -0.05747 -0.05735 -0.71432 D40 -2.46954 -0.00086 0.00000 -0.01977 -0.01978 -2.48932 D41 1.33635 -0.00261 0.00000 -0.04695 -0.04700 1.28936 D42 0.01448 0.00045 0.00000 0.01369 0.01371 0.02818 D43 2.70944 -0.00840 0.00000 -0.00578 -0.00568 2.70376 D44 3.12939 0.00116 0.00000 0.06597 0.06568 -3.08812 D45 -0.45884 -0.00770 0.00000 0.04650 0.04629 -0.41254 D46 0.00678 -0.00003 0.00000 -0.01317 -0.01319 -0.00640 D47 3.13576 0.00055 0.00000 -0.00464 -0.00454 3.13122 D48 -3.10465 -0.00151 0.00000 -0.07196 -0.07222 3.10632 D49 0.02432 -0.00092 0.00000 -0.06343 -0.06357 -0.03925 D50 -1.81238 0.00223 0.00000 -0.01981 -0.01983 -1.83221 D51 1.29571 0.00343 0.00000 0.04561 0.04563 1.34134 D52 -0.03114 -0.00080 0.00000 -0.00976 -0.00980 -0.04094 D53 3.07036 -0.00085 0.00000 -0.00179 -0.00173 3.06862 D54 -2.74319 0.00450 0.00000 0.00777 0.00764 -2.73555 D55 0.35831 0.00446 0.00000 0.01574 0.01570 0.37401 D56 0.03566 0.00081 0.00000 0.00161 0.00165 0.03731 D57 -3.07332 0.00069 0.00000 -0.00511 -0.00510 -3.07842 D58 -0.02660 -0.00050 0.00000 0.00688 0.00688 -0.01972 D59 3.12506 -0.00101 0.00000 0.00001 -0.00004 3.12501 Item Value Threshold Converged? Maximum Force 0.029745 0.000450 NO RMS Force 0.006679 0.000300 NO Maximum Displacement 0.089773 0.001800 NO RMS Displacement 0.023660 0.001200 NO Predicted change in Energy=-9.357263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994885 0.622515 -1.056116 2 6 0 1.374099 -0.574922 -0.467663 3 6 0 0.411431 -1.342516 0.196829 4 6 0 -0.624470 -0.578094 0.958491 5 6 0 -1.205604 0.557477 0.117042 6 6 0 -0.379945 0.921599 -1.103717 7 1 0 1.711879 1.229976 -1.627377 8 1 0 2.325875 -1.042029 -0.772257 9 1 0 0.653773 -2.357302 0.544613 10 1 0 -1.462625 -1.262212 1.260494 11 1 0 -0.175010 -0.178711 1.905590 12 1 0 -1.434383 1.449162 0.751117 13 1 0 -2.197685 0.201943 -0.296828 14 1 0 -0.684569 1.861883 -1.597365 15 6 0 -0.761950 -1.676847 -1.606215 16 6 0 -1.124910 -0.502842 -2.302631 17 6 0 -0.312417 -0.487863 -3.554395 18 8 0 0.543220 -1.606432 -3.551237 19 6 0 0.284544 -2.363499 -2.384490 20 8 0 0.937166 -3.384666 -2.239457 21 8 0 -0.270558 0.242541 -4.529410 22 1 0 -1.245232 -1.941182 -0.693247 23 1 0 -2.091036 0.011476 -2.225742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387060 0.000000 3 C 2.402423 1.399100 0.000000 4 C 2.849984 2.455240 1.495848 0.000000 5 C 2.494530 2.877338 2.496225 1.528160 0.000000 6 C 1.407790 2.391821 2.728353 2.561557 1.518075 7 H 1.099740 2.171794 3.411247 3.926112 3.465106 8 H 2.150074 1.103106 2.166683 3.451848 3.977513 9 H 3.399706 2.172660 1.099761 2.229525 3.483680 10 H 3.867587 3.392034 2.156367 1.123266 2.164442 11 H 3.283644 2.861652 2.149004 1.121836 2.191574 12 H 3.138595 3.670138 3.392304 2.192881 1.117807 13 H 3.308459 3.659282 3.071895 2.158539 1.132218 14 H 2.156282 3.384134 3.832561 3.534048 2.216336 15 C 2.945530 2.659557 2.177055 2.793542 2.856334 16 C 2.704396 3.101184 3.051671 3.300154 2.643029 17 C 3.030409 3.518498 3.914852 4.524562 3.920456 18 O 3.376069 3.356010 3.759657 4.770601 4.604037 19 C 3.344465 2.839078 2.778797 3.897371 4.124355 20 O 4.178652 3.350347 3.222152 4.532375 5.068041 21 O 3.716113 4.457682 5.031386 5.560193 4.750054 22 H 3.423790 2.962845 1.973618 2.229707 2.627057 23 H 3.356233 3.929614 3.736909 3.554961 2.563347 6 7 8 9 10 6 C 0.000000 7 H 2.178312 0.000000 8 H 3.359637 2.504042 0.000000 9 H 3.812709 4.325007 2.502001 0.000000 10 H 3.395692 4.962688 4.305030 2.488141 0.000000 11 H 3.210702 4.245775 3.764386 2.699147 1.802241 12 H 2.197856 3.950220 4.760907 4.346516 2.758951 13 H 2.114983 4.255808 4.715516 3.922827 2.260380 14 H 1.104816 2.478543 4.263365 4.917392 4.304962 15 C 2.674015 3.817054 3.260850 2.663334 2.980082 16 C 2.005342 3.392049 3.813224 3.835300 3.658764 17 C 2.827891 3.280571 3.874013 4.607623 5.010564 18 O 3.637792 3.621079 3.349499 4.165575 5.224429 19 C 3.588007 3.939996 2.917638 2.952289 4.189433 20 O 4.644201 4.719083 3.093402 2.981079 4.744836 21 O 3.494060 3.650600 4.744237 5.775749 6.099860 22 H 3.018728 4.435465 3.683412 2.304706 2.079751 23 H 2.239441 4.037938 4.767766 4.562888 3.764443 11 12 13 14 15 11 H 0.000000 12 H 2.359830 0.000000 13 H 3.014425 1.798992 0.000000 14 H 4.085874 2.499585 2.595441 0.000000 15 C 3.862859 3.972544 2.702902 3.539587 0.000000 16 C 4.326256 3.637508 2.381347 2.506636 1.412453 17 C 5.470456 4.852660 3.826462 3.080547 2.326192 18 O 5.686054 5.635408 4.623198 4.165848 2.343404 19 C 4.836246 5.227153 4.135371 4.405973 1.473891 20 O 5.356911 6.159031 5.144401 5.528886 2.490911 21 O 6.449481 5.540251 4.650829 3.374990 3.531372 22 H 3.317473 3.690039 2.378507 3.949060 1.066276 23 H 4.557986 3.370434 1.941227 2.407698 2.236229 16 17 18 19 20 16 C 0.000000 17 C 1.492408 0.000000 18 O 2.357877 1.408305 0.000000 19 C 2.335660 2.289771 1.414695 0.000000 20 O 3.544158 3.417892 2.244566 1.220546 0.000000 21 O 2.498811 1.218973 2.244495 3.420565 4.456356 22 H 2.161809 3.341923 3.388027 2.319240 3.039289 23 H 1.097194 2.275553 3.363609 3.362899 4.550162 21 22 23 21 O 0.000000 22 H 4.520485 0.000000 23 H 2.945235 2.622365 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 0.813626 -0.692222 1.475947 2 6 0 0.975580 0.682654 1.389791 3 6 0 1.503788 1.234392 0.217587 4 6 0 2.579076 0.440174 -0.453632 5 6 0 2.184621 -1.030749 -0.580373 6 6 0 1.028728 -1.450707 0.309626 7 1 0 0.358209 -1.158888 2.361525 8 1 0 0.430878 1.330140 2.097537 9 1 0 1.507873 2.324160 0.069726 10 1 0 2.772090 0.846858 -1.482749 11 1 0 3.536870 0.544851 0.120989 12 1 0 3.074223 -1.696072 -0.456088 13 1 0 1.813679 -1.194421 -1.637506 14 1 0 0.872478 -2.542716 0.370615 15 6 0 -0.155651 0.548559 -1.013453 16 6 0 -0.428864 -0.834193 -0.921931 17 6 0 -1.714077 -0.960633 -0.173919 18 8 0 -2.144313 0.325412 0.205961 19 6 0 -1.225405 1.272616 -0.303719 20 8 0 -1.467166 2.446890 -0.074889 21 8 0 -2.431579 -1.899201 0.126375 22 1 0 0.694217 0.902410 -1.551466 23 1 0 -0.084578 -1.600481 -1.627696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818184 0.8516552 0.6462717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6162006216 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.252217535407E-01 A.U. after 14 cycles Convg = 0.5844D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878860 0.001349154 -0.004930737 2 6 0.004203201 -0.008971832 -0.011137821 3 6 0.015525233 0.020151764 0.012205465 4 6 -0.004775901 0.003805701 -0.004272300 5 6 -0.006534312 -0.007029652 -0.012764637 6 6 0.001777209 0.009325475 0.022790826 7 1 0.000660593 -0.000836635 -0.000524536 8 1 0.003626427 0.002440953 0.006258438 9 1 -0.001941546 -0.002325787 -0.002852687 10 1 0.000243357 0.000087256 0.002686315 11 1 0.001811033 0.000443149 -0.000870987 12 1 0.005761888 0.001502174 -0.000535880 13 1 -0.002573756 0.003737347 0.008988837 14 1 -0.002592211 -0.003126898 -0.003234068 15 6 0.007847778 0.006297359 -0.002800996 16 6 0.011346187 0.016025812 0.007308404 17 6 -0.003063274 -0.003699923 0.000495984 18 8 0.000222381 -0.000448970 -0.001149528 19 6 -0.006455520 -0.001598626 -0.001387454 20 8 0.001544927 -0.000439358 -0.001779997 21 8 0.002595517 0.000066696 -0.000898132 22 1 -0.024671399 -0.031327792 -0.001660679 23 1 -0.003678952 -0.005427367 -0.009933831 ------------------------------------------------------------------- Cartesian Forces: Max 0.031327792 RMS 0.008151567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023572475 RMS 0.005555532 Search for a saddle point. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.64599 -0.00406 0.00349 0.00423 0.00747 Eigenvalues --- 0.00880 0.01120 0.01280 0.01718 0.02098 Eigenvalues --- 0.02350 0.03090 0.03606 0.04120 0.04507 Eigenvalues --- 0.04724 0.04884 0.05267 0.05558 0.05822 Eigenvalues --- 0.06116 0.06712 0.07213 0.08272 0.08993 Eigenvalues --- 0.09264 0.11203 0.11390 0.11792 0.12294 Eigenvalues --- 0.13915 0.15899 0.18003 0.18491 0.20626 Eigenvalues --- 0.21252 0.21820 0.25908 0.27082 0.28151 Eigenvalues --- 0.29907 0.30139 0.31213 0.32442 0.32648 Eigenvalues --- 0.34699 0.35067 0.35533 0.35708 0.36001 Eigenvalues --- 0.36222 0.37921 0.39814 0.45776 0.52368 Eigenvalues --- 0.56578 0.71421 0.76061 0.89163 1.07196 Eigenvalues --- 1.21087 1.22154 3.551621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60616 -0.25090 -0.20155 0.19680 0.17478 R4 R1 A29 D21 D24 1 -0.16581 0.16297 0.16133 -0.15872 0.15599 RFO step: Lambda0=1.277604204D-05 Lambda=-2.71884695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.03770809 RMS(Int)= 0.00072969 Iteration 2 RMS(Cart)= 0.00167615 RMS(Int)= 0.00021266 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00021266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62116 0.00470 0.00000 0.00138 0.00134 2.62251 R2 2.66034 0.00413 0.00000 -0.00470 -0.00460 2.65574 R3 2.07821 0.00024 0.00000 -0.00038 -0.00038 2.07783 R4 2.64392 0.00329 0.00000 -0.00278 -0.00291 2.64100 R5 2.08457 0.00037 0.00000 -0.00039 -0.00039 2.08418 R6 2.82674 0.00587 0.00000 0.01590 0.01581 2.84255 R7 2.07825 0.00082 0.00000 0.00060 0.00060 2.07885 R8 3.72960 0.02357 0.00000 0.11513 0.11513 3.84473 R9 2.88780 -0.00393 0.00000 -0.00084 -0.00081 2.88699 R10 2.12267 0.00049 0.00000 -0.00092 -0.00092 2.12174 R11 2.11996 0.00015 0.00000 0.00169 0.00169 2.12165 R12 2.86875 -0.00683 0.00000 -0.03536 -0.03523 2.83352 R13 2.11235 -0.00028 0.00000 0.00348 0.00348 2.11583 R14 2.13958 -0.00220 0.00000 -0.00285 -0.00285 2.13673 R15 2.08780 -0.00050 0.00000 -0.00081 -0.00081 2.08699 R16 2.66915 0.00894 0.00000 -0.00084 -0.00077 2.66838 R17 2.78525 0.00131 0.00000 0.00386 0.00391 2.78916 R18 2.01497 0.01605 0.00000 0.00565 0.00565 2.02062 R19 2.82024 0.00095 0.00000 -0.00221 -0.00223 2.81802 R20 2.07340 0.00000 0.00000 -0.00275 -0.00275 2.07064 R21 2.66131 -0.00296 0.00000 0.00102 0.00093 2.66224 R22 2.30353 0.00085 0.00000 0.00060 0.00060 2.30412 R23 2.67339 -0.00201 0.00000 -0.00196 -0.00199 2.67139 R24 2.30650 0.00098 0.00000 0.00014 0.00014 2.30664 A1 2.05414 0.00346 0.00000 -0.00276 -0.00277 2.05137 A2 2.11646 -0.00290 0.00000 0.00156 0.00155 2.11801 A3 2.09646 0.00038 0.00000 0.00281 0.00277 2.09923 A4 2.07946 -0.00373 0.00000 -0.00043 -0.00076 2.07870 A5 2.07636 0.00456 0.00000 0.00533 0.00530 2.08166 A6 2.08575 0.00025 0.00000 0.00252 0.00255 2.08830 A7 2.02412 -0.00477 0.00000 0.00248 0.00241 2.02654 A8 2.09997 0.00356 0.00000 -0.00381 -0.00367 2.09629 A9 2.12915 -0.00602 0.00000 0.03868 0.03854 2.16769 A10 2.05231 -0.00001 0.00000 0.00644 0.00627 2.05858 A11 1.37285 0.01629 0.00000 -0.02619 -0.02583 1.34702 A12 1.61851 -0.00649 0.00000 -0.02222 -0.02205 1.59646 A13 1.94199 0.00816 0.00000 0.00305 0.00303 1.94502 A14 1.92027 0.00063 0.00000 0.00330 0.00328 1.92355 A15 1.91171 -0.00591 0.00000 -0.00783 -0.00790 1.90381 A16 1.89322 -0.00228 0.00000 0.01001 0.00998 1.90320 A17 1.93122 -0.00192 0.00000 -0.00581 -0.00583 1.92539 A18 1.86376 0.00107 0.00000 -0.00272 -0.00269 1.86107 A19 1.99785 -0.00377 0.00000 -0.00423 -0.00440 1.99346 A20 1.93720 0.00168 0.00000 -0.01363 -0.01416 1.92304 A21 1.87669 -0.00102 0.00000 0.02313 0.02300 1.89969 A22 1.95641 -0.00202 0.00000 -0.02503 -0.02541 1.93101 A23 1.83168 0.00701 0.00000 0.01961 0.01939 1.85108 A24 1.85304 -0.00137 0.00000 0.00582 0.00610 1.85914 A25 2.04093 0.00273 0.00000 0.02859 0.02838 2.06930 A26 2.05464 -0.00056 0.00000 0.00430 0.00343 2.05808 A27 1.99707 -0.00072 0.00000 0.00368 0.00282 1.99989 A28 1.88529 -0.00444 0.00000 -0.00175 -0.00194 1.88334 A29 2.10801 0.01730 0.00000 0.01885 0.01830 2.12631 A30 2.28954 -0.01287 0.00000 -0.01837 -0.01879 2.27074 A31 1.85667 -0.00075 0.00000 0.00145 0.00149 1.85815 A32 2.19118 0.00321 0.00000 -0.00792 -0.00797 2.18320 A33 2.13348 -0.00487 0.00000 -0.00313 -0.00340 2.13008 A34 1.89749 0.00173 0.00000 0.00076 0.00075 1.89824 A35 2.34005 0.00167 0.00000 0.00535 0.00535 2.34540 A36 2.04525 -0.00340 0.00000 -0.00611 -0.00611 2.03914 A37 1.89210 -0.00011 0.00000 -0.00064 -0.00068 1.89142 A38 1.89232 0.00354 0.00000 0.00069 0.00079 1.89310 A39 2.35559 0.00075 0.00000 0.00123 0.00118 2.35677 A40 2.03528 -0.00429 0.00000 -0.00193 -0.00198 2.03329 A41 1.50123 -0.02349 0.00000 -0.06765 -0.06765 1.43358 D1 -0.14098 0.00715 0.00000 0.03565 0.03545 -0.10553 D2 2.69339 0.01108 0.00000 0.06274 0.06260 2.75599 D3 -3.09075 0.00151 0.00000 0.02586 0.02577 -3.06498 D4 -0.25638 0.00544 0.00000 0.05295 0.05292 -0.20346 D5 0.68751 -0.00323 0.00000 -0.03388 -0.03397 0.65354 D6 -3.11249 -0.00130 0.00000 0.02289 0.02304 -3.08945 D7 -2.64361 0.00196 0.00000 -0.02434 -0.02453 -2.66814 D8 -0.16042 0.00389 0.00000 0.03242 0.03248 -0.12794 D9 -0.64429 -0.00009 0.00000 -0.00069 -0.00080 -0.64509 D10 2.98869 0.00263 0.00000 -0.01351 -0.01346 2.97523 D11 0.97292 0.01468 0.00000 -0.01281 -0.01291 0.96001 D12 2.80619 -0.00480 0.00000 -0.02842 -0.02854 2.77765 D13 0.15599 -0.00208 0.00000 -0.04124 -0.04120 0.11479 D14 -1.85979 0.00997 0.00000 -0.04055 -0.04065 -1.90043 D15 0.82836 0.00005 0.00000 -0.01548 -0.01548 0.81288 D16 2.92708 0.00290 0.00000 0.00124 0.00130 2.92837 D17 -1.31246 0.00107 0.00000 -0.00477 -0.00472 -1.31717 D18 -2.79075 -0.00150 0.00000 -0.00598 -0.00597 -2.79672 D19 -0.69203 0.00135 0.00000 0.01074 0.01080 -0.68123 D20 1.35162 -0.00047 0.00000 0.00474 0.00478 1.35641 D21 -1.26990 -0.00028 0.00000 -0.04698 -0.04711 -1.31701 D22 0.82882 0.00257 0.00000 -0.03026 -0.03034 0.79849 D23 2.87248 0.00074 0.00000 -0.03626 -0.03635 2.83612 D24 0.25973 0.00282 0.00000 -0.00004 0.00015 0.25988 D25 2.24355 0.00655 0.00000 -0.01056 -0.01107 2.23248 D26 -1.98711 0.00701 0.00000 0.00183 0.00214 -1.98497 D27 -0.28588 0.00052 0.00000 0.00577 0.00591 -0.27997 D28 -2.52192 0.00503 0.00000 0.05601 0.05600 -2.46592 D29 1.74152 0.00637 0.00000 0.04297 0.04313 1.78465 D30 -2.40051 -0.00387 0.00000 -0.00681 -0.00678 -2.40729 D31 1.64663 0.00064 0.00000 0.04343 0.04331 1.68994 D32 -0.37311 0.00198 0.00000 0.03039 0.03045 -0.34267 D33 1.84366 -0.00272 0.00000 -0.00616 -0.00609 1.83757 D34 -0.39239 0.00179 0.00000 0.04408 0.04400 -0.34839 D35 -2.41213 0.00312 0.00000 0.03104 0.03114 -2.38100 D36 -0.43608 0.00057 0.00000 0.01463 0.01469 -0.42139 D37 -2.94059 -0.00130 0.00000 -0.04012 -0.04030 -2.98089 D38 1.79019 -0.00212 0.00000 -0.03022 -0.02984 1.76035 D39 -0.71432 -0.00400 0.00000 -0.08497 -0.08483 -0.79915 D40 -2.48932 -0.00072 0.00000 -0.02421 -0.02418 -2.51350 D41 1.28936 -0.00260 0.00000 -0.07896 -0.07916 1.21019 D42 0.02818 0.00024 0.00000 -0.01443 -0.01449 0.01370 D43 2.70376 -0.00648 0.00000 -0.03526 -0.03543 2.66833 D44 -3.08812 0.00084 0.00000 0.03220 0.03283 -3.05528 D45 -0.41254 -0.00588 0.00000 0.01137 0.01189 -0.40066 D46 -0.00640 -0.00002 0.00000 0.01120 0.01121 0.00481 D47 3.13122 -0.00005 0.00000 0.00788 0.00765 3.13886 D48 3.10632 -0.00009 0.00000 -0.04124 -0.04058 3.06573 D49 -0.03925 -0.00011 0.00000 -0.04456 -0.04415 -0.08340 D50 -1.83221 0.00582 0.00000 0.01556 0.01557 -1.81664 D51 1.34134 0.00626 0.00000 0.07399 0.07399 1.41532 D52 -0.04094 -0.00048 0.00000 0.01297 0.01307 -0.02787 D53 3.06862 -0.00053 0.00000 0.01250 0.01246 3.08108 D54 -2.73555 0.00335 0.00000 0.03458 0.03479 -2.70076 D55 0.37401 0.00330 0.00000 0.03411 0.03418 0.40819 D56 0.03731 0.00047 0.00000 -0.00612 -0.00620 0.03110 D57 -3.07842 0.00042 0.00000 -0.00596 -0.00593 -3.08434 D58 -0.01972 -0.00025 0.00000 -0.00283 -0.00280 -0.02252 D59 3.12501 -0.00024 0.00000 -0.00021 0.00001 3.12503 Item Value Threshold Converged? Maximum Force 0.023572 0.000450 NO RMS Force 0.005556 0.000300 NO Maximum Displacement 0.127647 0.001800 NO RMS Displacement 0.038068 0.001200 NO Predicted change in Energy=-8.253313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991100 0.653170 -1.064989 2 6 0 1.386985 -0.541835 -0.480911 3 6 0 0.432898 -1.329655 0.168878 4 6 0 -0.629924 -0.587551 0.931994 5 6 0 -1.212616 0.558500 0.106769 6 6 0 -0.383735 0.943989 -1.081785 7 1 0 1.694624 1.266544 -1.646205 8 1 0 2.360375 -0.980649 -0.757218 9 1 0 0.689775 -2.346907 0.499612 10 1 0 -1.458245 -1.287261 1.223403 11 1 0 -0.189540 -0.195358 1.887382 12 1 0 -1.402679 1.447457 0.760407 13 1 0 -2.217255 0.239761 -0.302636 14 1 0 -0.710494 1.868791 -1.589373 15 6 0 -0.778030 -1.693618 -1.588607 16 6 0 -1.108979 -0.505741 -2.276573 17 6 0 -0.285101 -0.493644 -3.519492 18 8 0 0.535861 -1.638467 -3.530077 19 6 0 0.248636 -2.403348 -2.376456 20 8 0 0.869618 -3.446049 -2.245806 21 8 0 -0.206859 0.248686 -4.483592 22 1 0 -1.286923 -1.988568 -0.695656 23 1 0 -2.073017 0.011205 -2.213042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387771 0.000000 3 C 2.401170 1.397557 0.000000 4 C 2.855706 2.462988 1.504213 0.000000 5 C 2.497668 2.883405 2.505335 1.527731 0.000000 6 C 1.405358 2.388341 2.720387 2.541954 1.499435 7 H 1.099538 2.173197 3.409799 3.935518 3.467893 8 H 2.153834 1.102902 2.166708 3.456856 3.985187 9 H 3.396945 2.169288 1.100078 2.241404 3.494969 10 H 3.873152 3.399364 2.165697 1.122777 2.171184 11 H 3.290958 2.866058 2.151120 1.122728 2.187594 12 H 3.113382 3.644226 3.381066 2.183541 1.119648 13 H 3.323497 3.692319 3.115880 2.174483 1.130711 14 H 2.155953 3.382192 3.824768 3.520995 2.201337 15 C 2.985199 2.690889 2.165080 2.756583 2.852228 16 C 2.687255 3.074986 3.006069 3.245164 2.612215 17 C 2.994738 3.468597 3.849481 4.465809 3.888066 18 O 3.396395 3.350287 3.713251 4.730069 4.594615 19 C 3.407859 2.890356 2.768663 3.874897 4.132095 20 O 4.267632 3.437583 3.240454 4.529686 5.089865 21 O 3.644936 4.380264 4.954385 5.496076 4.709453 22 H 3.507788 3.047775 2.034544 2.245827 2.671509 23 H 3.334510 3.908675 3.708242 3.511734 2.534037 6 7 8 9 10 6 C 0.000000 7 H 2.177656 0.000000 8 H 3.367449 2.506671 0.000000 9 H 3.805685 4.321027 2.497436 0.000000 10 H 3.383332 4.969623 4.312624 2.502142 0.000000 11 H 3.186185 4.263034 3.756681 2.707076 1.800760 12 H 2.164579 3.926551 4.728579 4.340919 2.774191 13 H 2.113009 4.261720 4.759280 3.973069 2.288380 14 H 1.104389 2.480024 4.271068 4.908841 4.293193 15 C 2.714647 3.857447 3.324022 2.634748 2.921510 16 C 2.013756 3.376173 3.817119 3.785844 3.603137 17 C 2.831772 3.244499 3.855629 4.531905 4.949863 18 O 3.675442 3.651136 3.383833 4.094383 5.166757 19 C 3.644274 4.011515 3.017523 2.910251 4.137400 20 O 4.711504 4.821689 3.242908 2.962732 4.702629 21 O 3.476640 3.564048 4.689117 5.689761 6.041100 22 H 3.092690 4.515409 3.784504 2.337608 2.050358 23 H 2.236851 4.011521 4.770551 4.533453 3.724662 11 12 13 14 15 11 H 0.000000 12 H 2.332514 0.000000 13 H 3.016145 1.803364 0.000000 14 H 4.076754 2.485581 2.565105 0.000000 15 C 3.830614 3.971702 2.731858 3.563050 0.000000 16 C 4.275538 3.622774 2.383376 2.503884 1.412047 17 C 5.415938 4.830568 3.823515 3.080165 2.326205 18 O 5.653108 5.629309 4.639372 4.197689 2.344921 19 C 4.821569 5.234067 4.167419 4.448663 1.475963 20 O 5.363958 6.176331 5.185547 5.583474 2.493525 21 O 6.386453 5.510587 4.639199 3.354831 3.532665 22 H 3.330455 3.733602 2.446514 4.001277 1.069266 23 H 4.517037 3.369506 1.929428 2.386642 2.230096 16 17 18 19 20 16 C 0.000000 17 C 1.491230 0.000000 18 O 2.357931 1.408798 0.000000 19 C 2.335382 2.288750 1.413641 0.000000 20 O 3.544179 3.416482 2.242342 1.220620 0.000000 21 O 2.500782 1.219289 2.241020 3.417716 4.451691 22 H 2.174797 3.348506 3.388076 2.314104 3.029503 23 H 1.095736 2.271195 3.355927 3.353631 4.540130 21 22 23 21 O 0.000000 22 H 4.529934 0.000000 23 H 2.948617 2.630493 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 0.846067 -0.754805 1.453359 2 6 0 0.943209 0.629501 1.440311 3 6 0 1.421847 1.266493 0.292132 4 6 0 2.525581 0.559495 -0.445825 5 6 0 2.212794 -0.924451 -0.630297 6 6 0 1.115570 -1.436332 0.254227 7 1 0 0.408486 -1.289570 2.308656 8 1 0 0.406447 1.214976 2.205489 9 1 0 1.360093 2.361129 0.201972 10 1 0 2.681207 1.029170 -1.453702 11 1 0 3.486555 0.687881 0.120360 12 1 0 3.142485 -1.534413 -0.499029 13 1 0 1.863697 -1.094857 -1.692182 14 1 0 0.991291 -2.533659 0.243928 15 6 0 -0.172882 0.592503 -1.007924 16 6 0 -0.378350 -0.802777 -0.938260 17 6 0 -1.648734 -1.005774 -0.184150 18 8 0 -2.149019 0.251610 0.207530 19 6 0 -1.284067 1.251077 -0.293772 20 8 0 -1.591236 2.407725 -0.053507 21 8 0 -2.315323 -1.981385 0.116694 22 1 0 0.634018 1.016455 -1.566947 23 1 0 -0.015860 -1.530285 -1.673088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700512 0.8581326 0.6507753 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7477105046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.324222235056E-01 A.U. after 16 cycles Convg = 0.2395D-08 -V/T = 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209786 -0.000930383 -0.001738293 2 6 0.006137730 -0.005608382 -0.011376291 3 6 0.005289749 0.018427592 0.012005238 4 6 0.000191830 -0.000013719 -0.005043698 5 6 -0.006779298 -0.005108843 -0.000341092 6 6 0.003125674 0.007590483 0.008008307 7 1 0.000658263 -0.000571536 -0.000274435 8 1 0.002630243 0.002159830 0.005052698 9 1 -0.002272644 -0.001402700 -0.001599537 10 1 0.000382913 0.000210885 0.001866301 11 1 0.001525707 0.000256501 -0.001081658 12 1 0.003147818 0.001053176 0.000452060 13 1 -0.002024817 0.002460722 0.009309627 14 1 -0.001840027 -0.001789267 -0.003161369 15 6 0.012309955 0.005859429 0.002405426 16 6 0.008665681 0.015436722 0.004140607 17 6 -0.002642797 -0.003975855 -0.001158029 18 8 0.000140464 -0.000239524 -0.000857531 19 6 -0.005472264 -0.001162549 -0.001108066 20 8 0.001030266 -0.000263221 -0.001297632 21 8 0.002037904 0.000312304 -0.000370256 22 1 -0.022819755 -0.028058509 -0.003539844 23 1 -0.004632381 -0.004643157 -0.010292533 ------------------------------------------------------------------- Cartesian Forces: Max 0.028058509 RMS 0.006789397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020173950 RMS 0.005495703 Search for a saddle point. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.64536 -0.00727 0.00395 0.00424 0.00768 Eigenvalues --- 0.00872 0.01056 0.01358 0.01851 0.02189 Eigenvalues --- 0.02706 0.03006 0.03638 0.04230 0.04535 Eigenvalues --- 0.04717 0.04886 0.05544 0.05553 0.05893 Eigenvalues --- 0.06081 0.06664 0.07149 0.08357 0.08949 Eigenvalues --- 0.09230 0.11202 0.11346 0.11749 0.12269 Eigenvalues --- 0.14297 0.15893 0.18090 0.18442 0.20655 Eigenvalues --- 0.21230 0.21847 0.25910 0.27113 0.28152 Eigenvalues --- 0.29905 0.30140 0.31223 0.32442 0.32649 Eigenvalues --- 0.34696 0.35070 0.35539 0.35705 0.35990 Eigenvalues --- 0.36219 0.37920 0.39847 0.45800 0.52338 Eigenvalues --- 0.56584 0.71364 0.76063 0.89116 1.07373 Eigenvalues --- 1.21087 1.22154 3.555361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60849 -0.25100 -0.20168 0.19240 0.17802 R4 R1 A29 D21 D24 1 -0.16547 0.16306 0.15983 -0.15732 0.15622 RFO step: Lambda0=3.244028761D-05 Lambda=-2.19621338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02879684 RMS(Int)= 0.00062742 Iteration 2 RMS(Cart)= 0.00080791 RMS(Int)= 0.00019043 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00019043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62251 0.00207 0.00000 0.00477 0.00485 2.62736 R2 2.65574 0.00543 0.00000 -0.00296 -0.00292 2.65283 R3 2.07783 0.00025 0.00000 0.00097 0.00097 2.07879 R4 2.64100 0.00519 0.00000 0.00031 0.00035 2.64135 R5 2.08418 0.00020 0.00000 -0.00133 -0.00133 2.08286 R6 2.84255 0.00004 0.00000 -0.02772 -0.02779 2.81476 R7 2.07885 0.00029 0.00000 -0.00028 -0.00028 2.07856 R8 3.84473 0.02017 0.00000 0.14490 0.14490 3.98963 R9 2.88699 -0.00505 0.00000 0.00304 0.00297 2.88996 R10 2.12174 0.00007 0.00000 -0.00070 -0.00070 2.12105 R11 2.12165 -0.00023 0.00000 0.00224 0.00224 2.12389 R12 2.83352 0.00456 0.00000 0.00326 0.00326 2.83678 R13 2.11583 0.00057 0.00000 0.00373 0.00373 2.11956 R14 2.13673 -0.00227 0.00000 -0.01179 -0.01179 2.12495 R15 2.08699 0.00050 0.00000 -0.00187 -0.00187 2.08512 R16 2.66838 0.01187 0.00000 -0.00058 -0.00043 2.66795 R17 2.78916 0.00092 0.00000 0.00099 0.00114 2.79031 R18 2.02062 0.01570 0.00000 -0.00024 -0.00024 2.02038 R19 2.81802 0.00128 0.00000 0.00024 0.00018 2.81820 R20 2.07064 0.00129 0.00000 -0.00085 -0.00085 2.06979 R21 2.66224 -0.00270 0.00000 0.00039 0.00020 2.66244 R22 2.30412 0.00061 0.00000 0.00038 0.00038 2.30451 R23 2.67139 -0.00147 0.00000 0.00011 0.00006 2.67145 R24 2.30664 0.00061 0.00000 0.00020 0.00020 2.30684 A1 2.05137 0.00352 0.00000 0.00588 0.00591 2.05728 A2 2.11801 -0.00277 0.00000 -0.00666 -0.00668 2.11133 A3 2.09923 0.00010 0.00000 0.00067 0.00067 2.09990 A4 2.07870 -0.00271 0.00000 -0.00242 -0.00256 2.07614 A5 2.08166 0.00352 0.00000 0.00130 0.00112 2.08279 A6 2.08830 0.00006 0.00000 0.00921 0.00905 2.09735 A7 2.02654 -0.00423 0.00000 0.01646 0.01629 2.04282 A8 2.09629 0.00439 0.00000 0.00269 0.00237 2.09867 A9 2.16769 -0.00756 0.00000 -0.00815 -0.00828 2.15941 A10 2.05858 -0.00199 0.00000 -0.00390 -0.00404 2.05455 A11 1.34702 0.01902 0.00000 0.00544 0.00556 1.35258 A12 1.59646 -0.00694 0.00000 -0.02703 -0.02716 1.56930 A13 1.94502 0.00916 0.00000 0.00488 0.00461 1.94963 A14 1.92355 0.00028 0.00000 0.00819 0.00824 1.93179 A15 1.90381 -0.00626 0.00000 -0.00704 -0.00700 1.89682 A16 1.90320 -0.00313 0.00000 0.00347 0.00347 1.90667 A17 1.92539 -0.00179 0.00000 -0.00783 -0.00777 1.91762 A18 1.86107 0.00139 0.00000 -0.00194 -0.00195 1.85912 A19 1.99346 -0.00450 0.00000 0.00739 0.00721 2.00067 A20 1.92304 0.00195 0.00000 -0.00715 -0.00714 1.91591 A21 1.89969 -0.00240 0.00000 -0.00262 -0.00259 1.89711 A22 1.93101 0.00005 0.00000 -0.00222 -0.00212 1.92889 A23 1.85108 0.00680 0.00000 0.00625 0.00626 1.85734 A24 1.85914 -0.00166 0.00000 -0.00174 -0.00177 1.85736 A25 2.06930 -0.00088 0.00000 -0.00630 -0.00652 2.06279 A26 2.05808 0.00007 0.00000 0.01576 0.01562 2.07369 A27 1.99989 0.00108 0.00000 0.01043 0.01020 2.01009 A28 1.88334 -0.00488 0.00000 -0.00145 -0.00193 1.88141 A29 2.12631 0.01793 0.00000 -0.00781 -0.00896 2.11735 A30 2.27074 -0.01322 0.00000 0.00359 0.00233 2.27308 A31 1.85815 -0.00085 0.00000 0.00160 0.00188 1.86004 A32 2.18320 0.00360 0.00000 -0.00648 -0.00666 2.17655 A33 2.13008 -0.00540 0.00000 -0.00059 -0.00071 2.12937 A34 1.89824 0.00154 0.00000 -0.00076 -0.00082 1.89742 A35 2.34540 0.00087 0.00000 0.00183 0.00185 2.34725 A36 2.03914 -0.00241 0.00000 -0.00087 -0.00085 2.03829 A37 1.89142 0.00039 0.00000 -0.00022 -0.00028 1.89113 A38 1.89310 0.00379 0.00000 0.00081 0.00108 1.89419 A39 2.35677 -0.00009 0.00000 0.00160 0.00146 2.35823 A40 2.03329 -0.00369 0.00000 -0.00239 -0.00253 2.03077 A41 1.43358 -0.02013 0.00000 -0.05835 -0.05835 1.37524 D1 -0.10553 0.00651 0.00000 0.01029 0.01034 -0.09519 D2 2.75599 0.00997 0.00000 0.04383 0.04381 2.79980 D3 -3.06498 0.00124 0.00000 0.01083 0.01090 -3.05408 D4 -0.20346 0.00469 0.00000 0.04438 0.04437 -0.15909 D5 0.65354 -0.00258 0.00000 -0.01541 -0.01541 0.63812 D6 -3.08945 -0.00175 0.00000 0.02262 0.02272 -3.06673 D7 -2.66814 0.00232 0.00000 -0.01676 -0.01678 -2.68492 D8 -0.12794 0.00315 0.00000 0.02127 0.02135 -0.10659 D9 -0.64509 -0.00227 0.00000 0.00930 0.00945 -0.63564 D10 2.97523 0.00237 0.00000 -0.02321 -0.02321 2.95202 D11 0.96001 0.01589 0.00000 0.02372 0.02370 0.98371 D12 2.77765 -0.00629 0.00000 -0.02308 -0.02300 2.75466 D13 0.11479 -0.00165 0.00000 -0.05559 -0.05565 0.05914 D14 -1.90043 0.01187 0.00000 -0.00866 -0.00874 -1.90917 D15 0.81288 0.00072 0.00000 -0.03711 -0.03710 0.77578 D16 2.92837 0.00308 0.00000 -0.02387 -0.02383 2.90455 D17 -1.31717 0.00125 0.00000 -0.02566 -0.02561 -1.34278 D18 -2.79672 -0.00197 0.00000 -0.00362 -0.00365 -2.80038 D19 -0.68123 0.00038 0.00000 0.00962 0.00962 -0.67161 D20 1.35641 -0.00145 0.00000 0.00783 0.00784 1.36425 D21 -1.31701 0.00102 0.00000 -0.03103 -0.03109 -1.34810 D22 0.79849 0.00338 0.00000 -0.01779 -0.01782 0.78067 D23 2.83612 0.00154 0.00000 -0.01958 -0.01960 2.81653 D24 0.25988 0.00292 0.00000 -0.03471 -0.03449 0.22539 D25 2.23248 0.00970 0.00000 -0.01165 -0.01171 2.22077 D26 -1.98497 0.00757 0.00000 -0.00956 -0.00971 -1.99468 D27 -0.27997 0.00207 0.00000 0.03936 0.03941 -0.24056 D28 -2.46592 0.00387 0.00000 0.04245 0.04252 -2.42340 D29 1.78465 0.00617 0.00000 0.05009 0.05012 1.83477 D30 -2.40729 -0.00212 0.00000 0.02354 0.02357 -2.38372 D31 1.68994 -0.00032 0.00000 0.02663 0.02668 1.71662 D32 -0.34267 0.00198 0.00000 0.03428 0.03427 -0.30839 D33 1.83757 -0.00094 0.00000 0.02834 0.02834 1.86591 D34 -0.34839 0.00087 0.00000 0.03143 0.03145 -0.31694 D35 -2.38100 0.00316 0.00000 0.03908 0.03905 -2.34195 D36 -0.42139 -0.00164 0.00000 -0.01476 -0.01468 -0.43607 D37 -2.98089 -0.00214 0.00000 -0.05359 -0.05353 -3.03442 D38 1.76035 -0.00247 0.00000 -0.02044 -0.02041 1.73994 D39 -0.79915 -0.00296 0.00000 -0.05927 -0.05926 -0.85841 D40 -2.51350 -0.00065 0.00000 -0.02014 -0.02010 -2.53360 D41 1.21019 -0.00114 0.00000 -0.05897 -0.05895 1.15124 D42 0.01370 -0.00036 0.00000 -0.00768 -0.00765 0.00605 D43 2.66833 -0.00752 0.00000 -0.01844 -0.01828 2.65005 D44 -3.05528 0.00257 0.00000 0.06577 0.06542 -2.98987 D45 -0.40066 -0.00459 0.00000 0.05501 0.05479 -0.34586 D46 0.00481 0.00063 0.00000 0.00922 0.00921 0.01402 D47 3.13886 0.00052 0.00000 0.01317 0.01325 -3.13107 D48 3.06573 -0.00082 0.00000 -0.07305 -0.07330 2.99243 D49 -0.08340 -0.00093 0.00000 -0.06910 -0.06926 -0.15266 D50 -1.81664 -0.00245 0.00000 -0.05006 -0.04999 -1.86664 D51 1.41532 0.00033 0.00000 0.04176 0.04170 1.45702 D52 -0.02787 -0.00008 0.00000 0.00365 0.00361 -0.02426 D53 3.08108 -0.00044 0.00000 0.01189 0.01191 3.09299 D54 -2.70076 0.00378 0.00000 0.01606 0.01596 -2.68480 D55 0.40819 0.00342 0.00000 0.02429 0.02426 0.43245 D56 0.03110 0.00049 0.00000 0.00206 0.00209 0.03320 D57 -3.08434 0.00072 0.00000 -0.00459 -0.00460 -3.08894 D58 -0.02252 -0.00069 0.00000 -0.00686 -0.00688 -0.02939 D59 3.12503 -0.00061 0.00000 -0.00999 -0.01008 3.11495 Item Value Threshold Converged? Maximum Force 0.020174 0.000450 NO RMS Force 0.005496 0.000300 NO Maximum Displacement 0.104103 0.001800 NO RMS Displacement 0.028833 0.001200 NO Predicted change in Energy=-6.599037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993007 0.649064 -1.075607 2 6 0 1.387704 -0.544881 -0.482524 3 6 0 0.430946 -1.321369 0.177294 4 6 0 -0.631686 -0.594583 0.926442 5 6 0 -1.194518 0.575112 0.117864 6 6 0 -0.376411 0.957869 -1.081165 7 1 0 1.699061 1.245173 -1.672475 8 1 0 2.371133 -0.973905 -0.734812 9 1 0 0.673419 -2.345343 0.497487 10 1 0 -1.468346 -1.289976 1.202541 11 1 0 -0.197590 -0.217609 1.892169 12 1 0 -1.347591 1.461092 0.788418 13 1 0 -2.211106 0.289838 -0.268927 14 1 0 -0.714795 1.865300 -1.609894 15 6 0 -0.780563 -1.699606 -1.586872 16 6 0 -1.133124 -0.523487 -2.283781 17 6 0 -0.293800 -0.491479 -3.516080 18 8 0 0.554495 -1.616381 -3.514583 19 6 0 0.268154 -2.388312 -2.365411 20 8 0 0.905620 -3.421001 -2.233621 21 8 0 -0.214672 0.255223 -4.476983 22 1 0 -1.336695 -2.028644 -0.735101 23 1 0 -2.116166 -0.042641 -2.238352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390337 0.000000 3 C 2.401724 1.397741 0.000000 4 C 2.862601 2.462842 1.489506 0.000000 5 C 2.493012 2.877972 2.498460 1.529301 0.000000 6 C 1.403815 2.393477 2.725889 2.550639 1.501158 7 H 1.100050 2.171916 3.408357 3.946068 3.468011 8 H 2.156247 1.102200 2.171865 3.452619 3.979998 9 H 3.397534 2.170781 1.099927 2.225414 3.487457 10 H 3.874028 3.398770 2.158571 1.122409 2.174869 11 H 3.313056 2.873922 2.134044 1.123912 2.184132 12 H 3.100384 3.622300 3.358386 2.181139 1.121622 13 H 3.323570 3.700515 3.126586 2.169256 1.124473 14 H 2.163627 3.391230 3.829049 3.534251 2.209042 15 C 2.987171 2.693392 2.173269 2.749543 2.872599 16 C 2.712009 3.098315 3.023213 3.249927 2.641702 17 C 2.985400 3.468828 3.854216 4.456545 3.892872 18 O 3.357549 3.322007 3.705705 4.708906 4.588721 19 C 3.378559 2.863022 2.762284 3.855318 4.133757 20 O 4.232500 3.401590 3.232071 4.509762 5.090087 21 O 3.630834 4.377611 4.956285 5.485715 4.709039 22 H 3.565610 3.112507 2.111221 2.305275 2.743594 23 H 3.390779 3.951238 3.736076 3.538960 2.604382 6 7 8 9 10 6 C 0.000000 7 H 2.177102 0.000000 8 H 3.376494 2.501040 0.000000 9 H 3.808609 4.318852 2.506320 0.000000 10 H 3.385328 4.972441 4.312174 2.489590 0.000000 11 H 3.202257 4.294614 3.751180 2.689061 1.800105 12 H 2.166049 3.922334 4.698761 4.319499 2.784682 13 H 2.114735 4.262865 4.776087 3.981463 2.283139 14 H 1.103398 2.493026 4.283668 4.908942 4.293413 15 C 2.735188 3.850661 3.344524 2.622135 2.902011 16 C 2.052636 3.394572 3.857719 3.783940 3.585292 17 C 2.834827 3.222783 3.882017 4.525598 4.927732 18 O 3.662632 3.590527 3.382318 4.079489 5.142926 19 C 3.641659 3.966090 3.013622 2.891759 4.117288 20 O 4.705982 4.766300 3.222179 2.944471 4.688731 21 O 3.471520 3.536614 4.711792 5.683045 6.018001 22 H 3.156132 4.562057 3.854928 2.379102 2.077840 23 H 2.316646 4.066280 4.823250 4.535310 3.716889 11 12 13 14 15 11 H 0.000000 12 H 2.314910 0.000000 13 H 2.997013 1.798743 0.000000 14 H 4.107366 2.513109 2.553276 0.000000 15 C 3.826213 3.994188 2.782322 3.565587 0.000000 16 C 4.290378 3.663736 2.425526 2.517027 1.411821 17 C 5.416034 4.842697 3.851041 3.060260 2.327735 18 O 5.635172 5.621796 4.670814 4.166659 2.346354 19 C 4.801652 5.232130 4.208855 4.430600 1.476566 20 O 5.338627 6.168024 5.229180 5.564150 2.494935 21 O 6.386702 5.519246 4.657755 3.326060 3.534733 22 H 3.388209 3.807819 2.521363 4.039161 1.069141 23 H 4.557714 3.466015 1.999547 2.449293 2.225713 16 17 18 19 20 16 C 0.000000 17 C 1.491325 0.000000 18 O 2.357403 1.408905 0.000000 19 C 2.334056 2.288626 1.413671 0.000000 20 O 3.543244 3.415466 2.240715 1.220728 0.000000 21 O 2.502015 1.219492 2.240700 3.417622 4.449983 22 H 2.169182 3.344301 3.387046 2.315775 3.035161 23 H 1.095285 2.270476 3.352291 3.347134 4.532608 21 22 23 21 O 0.000000 22 H 4.525116 0.000000 23 H 2.952266 2.609895 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 0.822213 -0.742829 1.457727 2 6 0 0.936358 0.642553 1.430780 3 6 0 1.435197 1.258132 0.279302 4 6 0 2.518735 0.546202 -0.453999 5 6 0 2.218322 -0.946406 -0.597643 6 6 0 1.106572 -1.447875 0.277580 7 1 0 0.358647 -1.256096 2.313165 8 1 0 0.425203 1.241584 2.201965 9 1 0 1.369991 2.349860 0.162176 10 1 0 2.668018 0.993222 -1.472670 11 1 0 3.484534 0.689677 0.102621 12 1 0 3.153849 -1.540202 -0.423774 13 1 0 1.904751 -1.150556 -1.658037 14 1 0 0.952158 -2.540281 0.260413 15 6 0 -0.170703 0.590663 -1.024029 16 6 0 -0.393633 -0.802227 -0.965738 17 6 0 -1.652955 -0.999420 -0.191612 18 8 0 -2.133018 0.259902 0.219069 19 6 0 -1.267503 1.254309 -0.291327 20 8 0 -1.566576 2.411776 -0.044343 21 8 0 -2.321717 -1.970611 0.119366 22 1 0 0.597112 1.005155 -1.641863 23 1 0 -0.059387 -1.519519 -1.722983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671440 0.8605905 0.6529088 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6797931064 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.379439093630E-01 A.U. after 14 cycles Convg = 0.6221D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001064728 0.000314233 -0.002842789 2 6 0.003477464 -0.004769923 -0.007834305 3 6 0.010428415 0.012229994 0.004381564 4 6 -0.004061114 0.005897090 -0.002052868 5 6 -0.005358355 -0.003346707 -0.001305816 6 6 0.003599914 0.005037274 0.010949153 7 1 0.000388834 -0.000502127 -0.000170943 8 1 0.001708402 0.001195531 0.003814229 9 1 -0.001032101 -0.001573992 -0.001234027 10 1 0.000071774 0.000025393 0.001323847 11 1 0.000976577 0.000306323 -0.000400815 12 1 0.003400022 0.000662278 -0.000577534 13 1 -0.004161195 0.001363624 0.006042684 14 1 -0.001399105 -0.001862581 -0.002262882 15 6 0.008300297 0.007795554 -0.000587877 16 6 0.008505765 0.009825975 0.003603591 17 6 -0.002291619 -0.003144867 -0.000055781 18 8 -0.000115714 -0.000461114 -0.000656620 19 6 -0.004388192 -0.001708070 -0.001451116 20 8 0.000835584 -0.000115841 -0.000942889 21 8 0.001666807 0.000066386 -0.000215954 22 1 -0.018118170 -0.025625439 -0.001118959 23 1 -0.001369559 -0.001608993 -0.006403895 ------------------------------------------------------------------- Cartesian Forces: Max 0.025625439 RMS 0.005559128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021541041 RMS 0.004679892 Search for a saddle point. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.64435 -0.00122 0.00383 0.00445 0.00770 Eigenvalues --- 0.00877 0.01103 0.01400 0.01783 0.02369 Eigenvalues --- 0.02599 0.02803 0.03599 0.04249 0.04532 Eigenvalues --- 0.04698 0.04881 0.05440 0.05539 0.06016 Eigenvalues --- 0.06072 0.06657 0.07170 0.08587 0.08908 Eigenvalues --- 0.09204 0.11163 0.11314 0.11717 0.12260 Eigenvalues --- 0.14398 0.15893 0.18118 0.18671 0.20706 Eigenvalues --- 0.21439 0.21877 0.25902 0.27126 0.28154 Eigenvalues --- 0.29850 0.30140 0.31214 0.32438 0.32648 Eigenvalues --- 0.34693 0.35070 0.35535 0.35700 0.35977 Eigenvalues --- 0.36216 0.37908 0.39884 0.45844 0.52260 Eigenvalues --- 0.56537 0.71332 0.76032 0.89068 1.07632 Eigenvalues --- 1.21086 1.22158 3.541851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60971 -0.25092 -0.20206 0.18894 0.18294 R4 R1 D24 A29 D21 1 -0.16545 0.16296 0.15748 0.15743 -0.15591 RFO step: Lambda0=3.827711184D-05 Lambda=-1.80192208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03034833 RMS(Int)= 0.00071858 Iteration 2 RMS(Cart)= 0.00194047 RMS(Int)= 0.00022926 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00022926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62736 0.00272 0.00000 0.00022 0.00019 2.62754 R2 2.65283 0.00323 0.00000 -0.00182 -0.00175 2.65108 R3 2.07879 0.00007 0.00000 -0.00102 -0.00102 2.07777 R4 2.64135 0.00185 0.00000 -0.00376 -0.00385 2.63749 R5 2.08286 0.00019 0.00000 -0.00027 -0.00027 2.08259 R6 2.81476 0.00779 0.00000 0.02119 0.02118 2.83594 R7 2.07856 0.00088 0.00000 0.00075 0.00075 2.07931 R8 3.98963 0.01424 0.00000 0.11419 0.11419 4.10382 R9 2.88996 -0.00450 0.00000 -0.00560 -0.00559 2.88437 R10 2.12105 0.00026 0.00000 -0.00083 -0.00083 2.12021 R11 2.12389 0.00014 0.00000 0.00107 0.00107 2.12496 R12 2.83678 0.00055 0.00000 -0.00591 -0.00586 2.83092 R13 2.11956 -0.00029 0.00000 0.00137 0.00137 2.12093 R14 2.12495 0.00134 0.00000 0.01263 0.01263 2.13758 R15 2.08512 -0.00002 0.00000 0.00149 0.00149 2.08661 R16 2.66795 0.00701 0.00000 -0.00015 -0.00005 2.66791 R17 2.79031 0.00110 0.00000 0.00186 0.00195 2.79225 R18 2.02038 0.01442 0.00000 0.00757 0.00757 2.02795 R19 2.81820 0.00046 0.00000 0.00004 0.00002 2.81821 R20 2.06979 0.00026 0.00000 0.00158 0.00158 2.07136 R21 2.66244 -0.00243 0.00000 -0.00062 -0.00074 2.66170 R22 2.30451 0.00032 0.00000 0.00048 0.00048 2.30499 R23 2.67145 -0.00192 0.00000 -0.00221 -0.00226 2.66919 R24 2.30684 0.00043 0.00000 0.00019 0.00019 2.30703 A1 2.05728 0.00305 0.00000 -0.00393 -0.00399 2.05329 A2 2.11133 -0.00235 0.00000 0.00656 0.00656 2.11789 A3 2.09990 -0.00005 0.00000 -0.00048 -0.00053 2.09937 A4 2.07614 -0.00287 0.00000 -0.00018 -0.00050 2.07564 A5 2.08279 0.00348 0.00000 0.00146 0.00139 2.08418 A6 2.09735 -0.00009 0.00000 0.00512 0.00512 2.10247 A7 2.04282 -0.00388 0.00000 0.00971 0.00948 2.05230 A8 2.09867 0.00355 0.00000 0.00153 0.00161 2.10028 A9 2.15941 -0.00678 0.00000 0.01787 0.01784 2.17725 A10 2.05455 -0.00061 0.00000 -0.00122 -0.00142 2.05312 A11 1.35258 0.01375 0.00000 -0.01497 -0.01483 1.33775 A12 1.56930 -0.00432 0.00000 -0.02543 -0.02538 1.54391 A13 1.94963 0.00731 0.00000 0.00547 0.00551 1.95514 A14 1.93179 0.00011 0.00000 -0.00412 -0.00416 1.92763 A15 1.89682 -0.00471 0.00000 -0.00620 -0.00623 1.89059 A16 1.90667 -0.00285 0.00000 0.00678 0.00680 1.91347 A17 1.91762 -0.00127 0.00000 -0.00176 -0.00179 1.91583 A18 1.85912 0.00109 0.00000 -0.00057 -0.00058 1.85854 A19 2.00067 -0.00478 0.00000 -0.01000 -0.01023 1.99044 A20 1.91591 0.00191 0.00000 -0.00749 -0.00799 1.90791 A21 1.89711 -0.00090 0.00000 0.01215 0.01208 1.90918 A22 1.92889 -0.00022 0.00000 -0.02540 -0.02571 1.90318 A23 1.85734 0.00558 0.00000 0.02752 0.02753 1.88487 A24 1.85736 -0.00131 0.00000 0.00642 0.00666 1.86402 A25 2.06279 0.00201 0.00000 0.02898 0.02877 2.09156 A26 2.07369 -0.00080 0.00000 -0.00434 -0.00496 2.06873 A27 2.01009 -0.00064 0.00000 0.00078 0.00028 2.01036 A28 1.88141 -0.00358 0.00000 0.00048 0.00022 1.88164 A29 2.11735 0.01729 0.00000 0.02153 0.02063 2.13798 A30 2.27308 -0.01377 0.00000 -0.03036 -0.03076 2.24232 A31 1.86004 -0.00067 0.00000 -0.00208 -0.00195 1.85808 A32 2.17655 0.00342 0.00000 0.00321 0.00318 2.17973 A33 2.12937 -0.00430 0.00000 -0.00687 -0.00714 2.12223 A34 1.89742 0.00156 0.00000 0.00254 0.00251 1.89993 A35 2.34725 0.00066 0.00000 0.00225 0.00226 2.34951 A36 2.03829 -0.00222 0.00000 -0.00472 -0.00471 2.03358 A37 1.89113 -0.00022 0.00000 -0.00103 -0.00109 1.89004 A38 1.89419 0.00291 0.00000 0.00054 0.00068 1.89487 A39 2.35823 -0.00008 0.00000 0.00075 0.00068 2.35890 A40 2.03077 -0.00283 0.00000 -0.00128 -0.00136 2.02941 A41 1.37524 -0.02154 0.00000 -0.05122 -0.05122 1.32401 D1 -0.09519 0.00552 0.00000 0.03188 0.03171 -0.06348 D2 2.79980 0.00785 0.00000 0.06138 0.06120 2.86100 D3 -3.05408 0.00152 0.00000 0.01878 0.01867 -3.03542 D4 -0.15909 0.00385 0.00000 0.04828 0.04816 -0.11093 D5 0.63812 -0.00167 0.00000 -0.03462 -0.03467 0.60346 D6 -3.06673 -0.00078 0.00000 0.01338 0.01340 -3.05334 D7 -2.68492 0.00205 0.00000 -0.02084 -0.02099 -2.70591 D8 -0.10659 0.00294 0.00000 0.02716 0.02707 -0.07952 D9 -0.63564 -0.00050 0.00000 0.00519 0.00508 -0.63057 D10 2.95202 0.00199 0.00000 -0.01872 -0.01876 2.93326 D11 0.98371 0.01126 0.00000 0.00188 0.00186 0.98557 D12 2.75466 -0.00336 0.00000 -0.02403 -0.02419 2.73047 D13 0.05914 -0.00087 0.00000 -0.04794 -0.04803 0.01111 D14 -1.90917 0.00840 0.00000 -0.02734 -0.02740 -1.93658 D15 0.77578 0.00025 0.00000 -0.02280 -0.02285 0.75293 D16 2.90455 0.00175 0.00000 -0.01323 -0.01323 2.89131 D17 -1.34278 0.00034 0.00000 -0.01993 -0.01991 -1.36270 D18 -2.80038 -0.00106 0.00000 0.00112 0.00103 -2.79934 D19 -0.67161 0.00044 0.00000 0.01069 0.01065 -0.66096 D20 1.36425 -0.00097 0.00000 0.00399 0.00397 1.36822 D21 -1.34810 0.00172 0.00000 -0.03649 -0.03654 -1.38464 D22 0.78067 0.00322 0.00000 -0.02691 -0.02693 0.75374 D23 2.81653 0.00181 0.00000 -0.03361 -0.03361 2.78292 D24 0.22539 0.00378 0.00000 -0.02558 -0.02553 0.19986 D25 2.22077 0.00740 0.00000 -0.02231 -0.02257 2.19820 D26 -1.99468 0.00619 0.00000 -0.01531 -0.01510 -2.00978 D27 -0.24056 0.00111 0.00000 0.01277 0.01287 -0.22769 D28 -2.42340 0.00349 0.00000 0.06045 0.06044 -2.36297 D29 1.83477 0.00451 0.00000 0.05003 0.05008 1.88485 D30 -2.38372 -0.00195 0.00000 0.00959 0.00962 -2.37410 D31 1.71662 0.00043 0.00000 0.05726 0.05719 1.77381 D32 -0.30839 0.00145 0.00000 0.04684 0.04683 -0.26156 D33 1.86591 -0.00089 0.00000 0.00736 0.00741 1.87332 D34 -0.31694 0.00149 0.00000 0.05503 0.05498 -0.26196 D35 -2.34195 0.00251 0.00000 0.04462 0.04463 -2.29732 D36 -0.43607 -0.00034 0.00000 0.01339 0.01337 -0.42270 D37 -3.03442 -0.00110 0.00000 -0.03085 -0.03110 -3.06551 D38 1.73994 -0.00164 0.00000 -0.02513 -0.02477 1.71517 D39 -0.85841 -0.00240 0.00000 -0.06937 -0.06923 -0.92764 D40 -2.53360 -0.00022 0.00000 -0.01511 -0.01510 -2.54870 D41 1.15124 -0.00098 0.00000 -0.05935 -0.05957 1.09167 D42 0.00605 0.00046 0.00000 -0.00125 -0.00132 0.00473 D43 2.65005 -0.00409 0.00000 -0.01481 -0.01516 2.63489 D44 -2.98987 0.00239 0.00000 0.05503 0.05603 -2.93384 D45 -0.34586 -0.00216 0.00000 0.04147 0.04218 -0.30368 D46 0.01402 -0.00046 0.00000 -0.00657 -0.00657 0.00745 D47 -3.13107 -0.00063 0.00000 -0.00434 -0.00470 -3.13576 D48 2.99243 0.00102 0.00000 -0.06334 -0.06236 2.93007 D49 -0.15266 0.00085 0.00000 -0.06111 -0.06049 -0.21314 D50 -1.86664 0.00634 0.00000 0.01281 0.01290 -1.85374 D51 1.45702 0.00683 0.00000 0.07867 0.07857 1.53559 D52 -0.02426 -0.00032 0.00000 0.00868 0.00881 -0.01545 D53 3.09299 -0.00005 0.00000 0.01256 0.01251 3.10550 D54 -2.68480 0.00141 0.00000 0.01831 0.01854 -2.66625 D55 0.43245 0.00168 0.00000 0.02218 0.02224 0.45470 D56 0.03320 0.00004 0.00000 -0.01284 -0.01298 0.02022 D57 -3.08894 -0.00022 0.00000 -0.01603 -0.01601 -3.10495 D58 -0.02939 0.00024 0.00000 0.01210 0.01217 -0.01723 D59 3.11495 0.00037 0.00000 0.01034 0.01069 3.12564 Item Value Threshold Converged? Maximum Force 0.021541 0.000450 NO RMS Force 0.004680 0.000300 NO Maximum Displacement 0.098756 0.001800 NO RMS Displacement 0.030831 0.001200 NO Predicted change in Energy=-5.623041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995218 0.666862 -1.086907 2 6 0 1.402284 -0.519113 -0.486011 3 6 0 0.452558 -1.304772 0.168773 4 6 0 -0.643107 -0.596704 0.910595 5 6 0 -1.207526 0.576921 0.114505 6 6 0 -0.374348 0.970145 -1.066754 7 1 0 1.686927 1.266092 -1.696322 8 1 0 2.404166 -0.921646 -0.706769 9 1 0 0.699337 -2.330858 0.480160 10 1 0 -1.469445 -1.311611 1.165324 11 1 0 -0.227264 -0.228215 1.888215 12 1 0 -1.323414 1.463846 0.792438 13 1 0 -2.242133 0.313956 -0.259597 14 1 0 -0.724629 1.864057 -1.612150 15 6 0 -0.781078 -1.711647 -1.575264 16 6 0 -1.110915 -0.520331 -2.257277 17 6 0 -0.280817 -0.498908 -3.496048 18 8 0 0.531345 -1.649443 -3.519802 19 6 0 0.242919 -2.419455 -2.371334 20 8 0 0.858760 -3.467062 -2.254347 21 8 0 -0.180702 0.258049 -4.447246 22 1 0 -1.356640 -2.080742 -0.748138 23 1 0 -2.085019 -0.019967 -2.210016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390437 0.000000 3 C 2.399698 1.395701 0.000000 4 C 2.875886 2.477933 1.500713 0.000000 5 C 2.510690 2.893617 2.509898 1.526343 0.000000 6 C 1.402890 2.389890 2.717636 2.537155 1.498059 7 H 1.099511 2.175507 3.407577 3.961702 3.483089 8 H 2.157080 1.102058 2.173047 3.465158 3.995561 9 H 3.395522 2.170263 1.100325 2.234886 3.496427 10 H 3.880910 3.406140 2.165007 1.121968 2.177010 11 H 3.338709 2.894305 2.139536 1.124478 2.180643 12 H 3.089203 3.604995 3.347877 2.173165 1.122345 13 H 3.359974 3.745270 3.172560 2.180719 1.131157 14 H 2.160331 3.386952 3.820854 3.525086 2.207090 15 C 3.008492 2.715820 2.174642 2.727934 2.876581 16 C 2.686073 3.074664 2.990906 3.203138 2.615081 17 C 2.965003 3.448704 3.823371 4.422592 3.879728 18 O 3.391080 3.352621 3.705482 4.702767 4.603103 19 C 3.426523 2.917168 2.781836 3.857268 4.154691 20 O 4.297774 3.480349 3.272920 4.528952 5.121991 21 O 3.583545 4.336036 4.914372 5.445262 4.686749 22 H 3.632537 3.181047 2.171648 2.337283 2.798135 23 H 3.349771 3.922069 3.707918 3.485677 2.555322 6 7 8 9 10 6 C 0.000000 7 H 2.175499 0.000000 8 H 3.380621 2.505961 0.000000 9 H 3.800310 4.318617 2.510203 0.000000 10 H 3.374584 4.979584 4.319915 2.492374 0.000000 11 H 3.192106 4.329663 3.760214 2.694868 1.799814 12 H 2.145008 3.910906 4.672584 4.311475 2.804199 13 H 2.137920 4.290484 4.828536 4.024242 2.295630 14 H 1.104189 2.486010 4.285932 4.899260 4.284154 15 C 2.759713 3.869448 3.394726 2.607646 2.853892 16 C 2.044846 3.366585 3.862761 3.748144 3.531129 17 C 2.840481 3.197851 3.894601 4.486309 4.878700 18 O 3.701347 3.627780 3.456921 4.061065 5.105654 19 C 3.684065 4.015477 3.112105 2.889149 4.082580 20 O 4.756021 4.837354 3.355953 2.965452 4.664832 21 O 3.460102 3.474445 4.697275 5.635267 5.968721 22 H 3.220919 4.622082 3.935591 2.407970 2.065340 23 H 2.283366 4.018134 4.819290 4.508869 3.666088 11 12 13 14 15 11 H 0.000000 12 H 2.294634 0.000000 13 H 2.994452 1.809163 0.000000 14 H 4.108227 2.510130 2.556371 0.000000 15 C 3.808276 3.997987 2.822893 3.576340 0.000000 16 C 4.248680 3.644568 2.442624 2.500143 1.411797 17 C 5.391329 4.830168 3.870674 3.054447 2.326029 18 O 5.642874 5.632771 4.709146 4.190619 2.346818 19 C 4.813145 5.248131 4.255167 4.456567 1.477596 20 O 5.369394 6.193434 5.281160 5.598247 2.496338 21 O 6.354265 5.496728 4.667871 3.303466 3.533898 22 H 3.414338 3.865046 2.599490 4.087468 1.073145 23 H 4.504455 3.434599 1.985024 2.399510 2.228218 16 17 18 19 20 16 C 0.000000 17 C 1.491333 0.000000 18 O 2.359212 1.408511 0.000000 19 C 2.335070 2.286435 1.412477 0.000000 20 O 3.544411 3.413267 2.238821 1.220830 0.000000 21 O 2.503424 1.219748 2.237339 3.414366 4.445868 22 H 2.184666 3.348224 3.381217 2.303927 3.016379 23 H 1.096119 2.266805 3.349044 3.347068 4.533240 21 22 23 21 O 0.000000 22 H 4.531685 0.000000 23 H 2.951086 2.629528 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 0.848973 -0.777994 1.443547 2 6 0 0.924655 0.610148 1.469018 3 6 0 1.388227 1.281824 0.336793 4 6 0 2.482990 0.631585 -0.457452 5 6 0 2.245364 -0.864911 -0.641184 6 6 0 1.173139 -1.425630 0.242054 7 1 0 0.398505 -1.341579 2.273230 8 1 0 0.433140 1.164114 2.285147 9 1 0 1.276340 2.373262 0.253375 10 1 0 2.584254 1.123211 -1.460878 11 1 0 3.456637 0.798958 0.079622 12 1 0 3.202884 -1.418870 -0.451595 13 1 0 1.956104 -1.070099 -1.715308 14 1 0 1.036949 -2.519584 0.179205 15 6 0 -0.188794 0.623385 -1.008024 16 6 0 -0.348681 -0.778532 -0.960744 17 6 0 -1.605432 -1.035091 -0.199936 18 8 0 -2.152782 0.198188 0.204211 19 6 0 -1.323217 1.232337 -0.283073 20 8 0 -1.675672 2.373152 -0.028630 21 8 0 -2.230170 -2.035825 0.109932 22 1 0 0.527605 1.100688 -1.648799 23 1 0 0.013240 -1.476942 -1.724100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607363 0.8592675 0.6528814 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3566142615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.425317509267E-01 A.U. after 15 cycles Convg = 0.3835D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001325281 -0.000812757 0.001593394 2 6 0.005171824 -0.001936868 -0.007231672 3 6 -0.001344502 0.011093166 0.004986898 4 6 0.002780411 0.000336945 -0.004077849 5 6 -0.003254241 -0.001075250 0.001520572 6 6 -0.000252690 0.002612330 0.002474248 7 1 0.000704942 -0.000420311 0.000030672 8 1 0.000858179 0.000442199 0.002730237 9 1 -0.000869261 -0.000514443 -0.000185020 10 1 0.000153659 0.000084818 0.000974703 11 1 0.000866877 0.000085369 -0.000720750 12 1 0.000987103 0.000458141 0.000142769 13 1 0.001613181 0.002376472 0.006376458 14 1 -0.000972571 -0.000992434 -0.001194623 15 6 0.009901609 0.006050343 0.004376444 16 6 0.005750850 0.010029603 0.001453019 17 6 -0.001495669 -0.002345667 -0.001084868 18 8 0.000289061 -0.000022576 -0.000524571 19 6 -0.003820083 -0.001611259 -0.001257559 20 8 0.000495645 0.000065700 -0.000561926 21 8 0.001002567 0.000259698 -0.000091834 22 1 -0.014999771 -0.021106509 -0.002358917 23 1 -0.002241841 -0.003056712 -0.007369824 ------------------------------------------------------------------- Cartesian Forces: Max 0.021106509 RMS 0.004534684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016215116 RMS 0.004266491 Search for a saddle point. Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.64331 -0.00511 0.00413 0.00448 0.00774 Eigenvalues --- 0.00874 0.01078 0.01388 0.01858 0.02278 Eigenvalues --- 0.02708 0.03062 0.03710 0.04382 0.04562 Eigenvalues --- 0.04693 0.04883 0.05515 0.05531 0.06021 Eigenvalues --- 0.06143 0.06614 0.07143 0.08815 0.08867 Eigenvalues --- 0.09158 0.11128 0.11251 0.11693 0.12224 Eigenvalues --- 0.14509 0.15918 0.18083 0.18803 0.20696 Eigenvalues --- 0.21618 0.22101 0.25934 0.27102 0.28170 Eigenvalues --- 0.29798 0.30161 0.31207 0.32436 0.32652 Eigenvalues --- 0.34689 0.35068 0.35530 0.35697 0.35955 Eigenvalues --- 0.36212 0.37899 0.39906 0.45874 0.52154 Eigenvalues --- 0.56455 0.71247 0.76007 0.89017 1.07744 Eigenvalues --- 1.21086 1.22158 3.530481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60821 -0.25091 -0.20233 0.19192 0.18878 R4 R1 D24 D21 D26 1 -0.16539 0.16316 0.15726 -0.15666 0.15585 RFO step: Lambda0=7.630496104D-06 Lambda=-1.32116999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.02833466 RMS(Int)= 0.00059569 Iteration 2 RMS(Cart)= 0.00083081 RMS(Int)= 0.00019739 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 0.00089 0.00000 0.00233 0.00239 2.62994 R2 2.65108 0.00300 0.00000 -0.00379 -0.00381 2.64727 R3 2.07777 0.00020 0.00000 0.00130 0.00130 2.07908 R4 2.63749 0.00265 0.00000 0.00270 0.00277 2.64026 R5 2.08259 0.00007 0.00000 -0.00094 -0.00094 2.08164 R6 2.83594 -0.00140 0.00000 -0.02818 -0.02826 2.80768 R7 2.07931 0.00023 0.00000 0.00081 0.00081 2.08012 R8 4.10382 0.01159 0.00000 0.12412 0.12412 4.22794 R9 2.88437 -0.00369 0.00000 0.00550 0.00546 2.88983 R10 2.12021 0.00005 0.00000 0.00052 0.00052 2.12073 R11 2.12496 -0.00028 0.00000 0.00148 0.00148 2.12643 R12 2.83092 0.00114 0.00000 -0.01162 -0.01161 2.81931 R13 2.12093 0.00035 0.00000 0.00303 0.00303 2.12395 R14 2.13758 -0.00414 0.00000 -0.01656 -0.01656 2.12102 R15 2.08661 0.00010 0.00000 -0.00225 -0.00225 2.08436 R16 2.66791 0.00877 0.00000 -0.00093 -0.00077 2.66714 R17 2.79225 0.00100 0.00000 0.00394 0.00412 2.79637 R18 2.02795 0.01242 0.00000 0.00104 0.00104 2.02899 R19 2.81821 0.00072 0.00000 -0.00102 -0.00110 2.81711 R20 2.07136 0.00028 0.00000 -0.00417 -0.00417 2.06719 R21 2.66170 -0.00188 0.00000 0.00039 0.00018 2.66188 R22 2.30499 0.00032 0.00000 0.00023 0.00023 2.30522 R23 2.66919 -0.00076 0.00000 -0.00073 -0.00079 2.66840 R24 2.30703 0.00014 0.00000 -0.00011 -0.00011 2.30693 A1 2.05329 0.00363 0.00000 0.00649 0.00642 2.05971 A2 2.11789 -0.00278 0.00000 -0.00858 -0.00855 2.10934 A3 2.09937 -0.00030 0.00000 0.00164 0.00168 2.10106 A4 2.07564 -0.00206 0.00000 -0.00308 -0.00313 2.07251 A5 2.08418 0.00308 0.00000 0.00800 0.00796 2.09214 A6 2.10247 -0.00060 0.00000 -0.00109 -0.00118 2.10130 A7 2.05230 -0.00448 0.00000 0.00880 0.00860 2.06090 A8 2.10028 0.00411 0.00000 0.00141 0.00138 2.10165 A9 2.17725 -0.00667 0.00000 0.00343 0.00344 2.18069 A10 2.05312 -0.00113 0.00000 -0.00234 -0.00233 2.05080 A11 1.33775 0.01607 0.00000 0.00048 0.00047 1.33822 A12 1.54391 -0.00552 0.00000 -0.02188 -0.02189 1.52202 A13 1.95514 0.00743 0.00000 0.00514 0.00483 1.95997 A14 1.92763 -0.00038 0.00000 0.00734 0.00749 1.93512 A15 1.89059 -0.00445 0.00000 -0.00306 -0.00304 1.88755 A16 1.91347 -0.00244 0.00000 -0.00026 -0.00028 1.91319 A17 1.91583 -0.00169 0.00000 -0.00635 -0.00621 1.90962 A18 1.85854 0.00117 0.00000 -0.00337 -0.00342 1.85512 A19 1.99044 -0.00308 0.00000 0.00747 0.00727 1.99771 A20 1.90791 0.00169 0.00000 -0.00591 -0.00589 1.90202 A21 1.90918 -0.00144 0.00000 0.00678 0.00689 1.91608 A22 1.90318 0.00058 0.00000 -0.00126 -0.00112 1.90206 A23 1.88487 0.00369 0.00000 -0.00653 -0.00658 1.87829 A24 1.86402 -0.00136 0.00000 -0.00105 -0.00108 1.86294 A25 2.09156 -0.00226 0.00000 -0.00888 -0.00908 2.08248 A26 2.06873 0.00084 0.00000 0.01510 0.01509 2.08382 A27 2.01036 0.00094 0.00000 0.00681 0.00670 2.01707 A28 1.88164 -0.00415 0.00000 -0.00384 -0.00438 1.87726 A29 2.13798 0.01467 0.00000 -0.00699 -0.00831 2.12967 A30 2.24232 -0.01093 0.00000 -0.00549 -0.00682 2.23550 A31 1.85808 -0.00001 0.00000 0.00351 0.00381 1.86189 A32 2.17973 0.00269 0.00000 -0.00419 -0.00434 2.17538 A33 2.12223 -0.00459 0.00000 -0.00371 -0.00386 2.11837 A34 1.89993 0.00093 0.00000 -0.00085 -0.00092 1.89902 A35 2.34951 0.00022 0.00000 0.00107 0.00110 2.35061 A36 2.03358 -0.00115 0.00000 -0.00016 -0.00013 2.03345 A37 1.89004 0.00021 0.00000 -0.00042 -0.00050 1.88954 A38 1.89487 0.00301 0.00000 0.00172 0.00203 1.89690 A39 2.35890 -0.00066 0.00000 -0.00065 -0.00081 2.35809 A40 2.02941 -0.00235 0.00000 -0.00107 -0.00123 2.02819 A41 1.32401 -0.01622 0.00000 -0.06336 -0.06336 1.26065 D1 -0.06348 0.00463 0.00000 0.01417 0.01420 -0.04929 D2 2.86100 0.00667 0.00000 0.03359 0.03371 2.89472 D3 -3.03542 0.00097 0.00000 0.01698 0.01697 -3.01844 D4 -0.11093 0.00302 0.00000 0.03639 0.03649 -0.07444 D5 0.60346 -0.00091 0.00000 -0.00833 -0.00836 0.59510 D6 -3.05334 -0.00164 0.00000 0.02137 0.02146 -3.03188 D7 -2.70591 0.00245 0.00000 -0.01216 -0.01217 -2.71808 D8 -0.07952 0.00171 0.00000 0.01755 0.01765 -0.06187 D9 -0.63057 -0.00212 0.00000 0.00347 0.00358 -0.62699 D10 2.93326 0.00210 0.00000 -0.01636 -0.01628 2.91698 D11 0.98557 0.01247 0.00000 0.01233 0.01237 0.99794 D12 2.73047 -0.00465 0.00000 -0.01731 -0.01721 2.71326 D13 0.01111 -0.00044 0.00000 -0.03715 -0.03707 -0.02596 D14 -1.93658 0.00993 0.00000 -0.00845 -0.00842 -1.94500 D15 0.75293 0.00052 0.00000 -0.03570 -0.03562 0.71731 D16 2.89131 0.00231 0.00000 -0.02718 -0.02711 2.86420 D17 -1.36270 0.00093 0.00000 -0.02894 -0.02886 -1.39155 D18 -2.79934 -0.00226 0.00000 -0.01558 -0.01553 -2.81487 D19 -0.66096 -0.00047 0.00000 -0.00706 -0.00702 -0.66799 D20 1.36822 -0.00185 0.00000 -0.00883 -0.00877 1.35945 D21 -1.38464 0.00075 0.00000 -0.04025 -0.04022 -1.42486 D22 0.75374 0.00254 0.00000 -0.03172 -0.03172 0.72202 D23 2.78292 0.00116 0.00000 -0.03349 -0.03346 2.74946 D24 0.19986 0.00397 0.00000 -0.02369 -0.02359 0.17627 D25 2.19820 0.00866 0.00000 -0.01246 -0.01258 2.18562 D26 -2.00978 0.00647 0.00000 -0.00872 -0.00869 -2.01848 D27 -0.22769 0.00213 0.00000 0.04419 0.04432 -0.18338 D28 -2.36297 0.00225 0.00000 0.04505 0.04514 -2.31783 D29 1.88485 0.00374 0.00000 0.04583 0.04591 1.93076 D30 -2.37410 -0.00075 0.00000 0.03146 0.03155 -2.34255 D31 1.77381 -0.00062 0.00000 0.03232 0.03238 1.80619 D32 -0.26156 0.00086 0.00000 0.03309 0.03314 -0.22842 D33 1.87332 0.00023 0.00000 0.03937 0.03941 1.91273 D34 -0.26196 0.00035 0.00000 0.04023 0.04024 -0.22172 D35 -2.29732 0.00184 0.00000 0.04101 0.04100 -2.25633 D36 -0.42270 -0.00226 0.00000 -0.02532 -0.02525 -0.44795 D37 -3.06551 -0.00157 0.00000 -0.05663 -0.05657 -3.12208 D38 1.71517 -0.00177 0.00000 -0.02874 -0.02870 1.68648 D39 -0.92764 -0.00107 0.00000 -0.06004 -0.06002 -0.98766 D40 -2.54870 -0.00108 0.00000 -0.03417 -0.03407 -2.58277 D41 1.09167 -0.00038 0.00000 -0.06547 -0.06539 1.02628 D42 0.00473 -0.00055 0.00000 -0.01103 -0.01100 -0.00628 D43 2.63489 -0.00575 0.00000 -0.02012 -0.02005 2.61484 D44 -2.93384 0.00310 0.00000 0.06639 0.06630 -2.86754 D45 -0.30368 -0.00210 0.00000 0.05730 0.05725 -0.24643 D46 0.00745 0.00066 0.00000 0.00765 0.00762 0.01507 D47 -3.13576 -0.00009 0.00000 0.00621 0.00619 -3.12958 D48 2.93007 0.00073 0.00000 -0.07606 -0.07604 2.85404 D49 -0.21314 -0.00002 0.00000 -0.07750 -0.07747 -0.29061 D50 -1.85374 -0.00351 0.00000 -0.05106 -0.05090 -1.90464 D51 1.53559 -0.00089 0.00000 0.04327 0.04310 1.57870 D52 -0.01545 0.00025 0.00000 0.01090 0.01090 -0.00455 D53 3.10550 -0.00032 0.00000 0.01479 0.01481 3.12031 D54 -2.66625 0.00269 0.00000 0.01990 0.01987 -2.64639 D55 0.45470 0.00212 0.00000 0.02379 0.02377 0.47847 D56 0.02022 0.00016 0.00000 -0.00622 -0.00621 0.01401 D57 -3.10495 0.00060 0.00000 -0.00933 -0.00933 -3.11428 D58 -0.01723 -0.00051 0.00000 -0.00069 -0.00068 -0.01791 D59 3.12564 0.00008 0.00000 0.00044 0.00044 3.12609 Item Value Threshold Converged? Maximum Force 0.016215 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.118653 0.001800 NO RMS Displacement 0.028323 0.001200 NO Predicted change in Energy=-3.939492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993450 0.671570 -1.093753 2 6 0 1.403636 -0.512938 -0.489168 3 6 0 0.451247 -1.298046 0.165532 4 6 0 -0.643539 -0.606838 0.894340 5 6 0 -1.186855 0.595315 0.120914 6 6 0 -0.371300 0.986389 -1.065570 7 1 0 1.686946 1.257519 -1.715177 8 1 0 2.411878 -0.909737 -0.687735 9 1 0 0.691176 -2.329024 0.467488 10 1 0 -1.481556 -1.316991 1.124207 11 1 0 -0.240787 -0.262031 1.886866 12 1 0 -1.263304 1.473957 0.817621 13 1 0 -2.227237 0.376744 -0.239085 14 1 0 -0.736212 1.863602 -1.625872 15 6 0 -0.784067 -1.719270 -1.563258 16 6 0 -1.130784 -0.539172 -2.255485 17 6 0 -0.287656 -0.500552 -3.484298 18 8 0 0.541327 -1.639251 -3.502161 19 6 0 0.256139 -2.412244 -2.355402 20 8 0 0.887081 -3.450296 -2.234387 21 8 0 -0.184902 0.262604 -4.430401 22 1 0 -1.400118 -2.122865 -0.781969 23 1 0 -2.118087 -0.068991 -2.227218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391702 0.000000 3 C 2.399827 1.397165 0.000000 4 C 2.875166 2.472618 1.485761 0.000000 5 C 2.496990 2.882892 2.504033 1.529232 0.000000 6 C 1.400874 2.393871 2.722285 2.540420 1.491916 7 H 1.100200 2.172068 3.405133 3.964413 3.473971 8 H 2.162712 1.101559 2.173229 3.454025 3.983714 9 H 3.395940 2.172776 1.100754 2.220269 3.492688 10 H 3.872903 3.402030 2.157577 1.122242 2.179532 11 H 3.358429 2.900451 2.124906 1.125259 2.179145 12 H 3.064330 3.573236 3.323989 2.172487 1.123947 13 H 3.345177 3.746640 3.184793 2.181784 1.122394 14 H 2.166984 3.393963 3.822983 3.530316 2.205197 15 C 3.015977 2.719365 2.166135 2.701304 2.890671 16 C 2.707008 3.089312 2.989989 3.188007 2.633910 17 C 2.954624 3.439683 3.808311 4.394362 3.873891 18 O 3.368195 3.330207 3.684631 4.668941 4.594188 19 C 3.412521 2.899473 2.763081 3.824884 4.154490 20 O 4.278101 3.455531 3.252960 4.496331 5.120120 21 O 3.562160 4.319517 4.895193 5.414716 4.672159 22 H 3.692594 3.246326 2.237328 2.383435 2.872139 23 H 3.393352 3.952270 3.719853 3.493951 2.611938 6 7 8 9 10 6 C 0.000000 7 H 2.175288 0.000000 8 H 3.388825 2.505626 0.000000 9 H 3.804088 4.314959 2.511918 0.000000 10 H 3.366504 4.972887 4.313678 2.485206 0.000000 11 H 3.208187 4.358887 3.752962 2.675004 1.798360 12 H 2.140047 3.894341 4.631961 4.290134 2.816207 13 H 2.121143 4.274978 4.835050 4.041974 2.298552 14 H 1.102996 2.499401 4.299067 4.898745 4.270204 15 C 2.781845 3.871725 3.411151 2.583034 2.805492 16 C 2.078473 3.385208 3.891737 3.733321 3.485737 17 C 2.840464 3.181140 3.908411 4.462962 4.830143 18 O 3.696464 3.591243 3.457187 4.031917 5.059563 19 C 3.688910 3.990521 3.112210 2.857428 4.040648 20 O 4.757503 4.803424 3.342391 2.931853 4.630506 21 O 3.446838 3.444722 4.703743 5.610112 5.918623 22 H 3.287303 4.672027 4.001484 2.444821 2.071127 23 H 2.348301 4.062031 4.857721 4.501238 3.632454 11 12 13 14 15 11 H 0.000000 12 H 2.280895 0.000000 13 H 2.978873 1.802684 0.000000 14 H 4.135588 2.529883 2.521326 0.000000 15 C 3.784448 4.011852 2.868702 3.583739 0.000000 16 C 4.245936 3.676171 2.471231 2.515040 1.411391 17 C 5.376661 4.832917 3.881112 3.040423 2.328539 18 O 5.616942 5.622212 4.730417 4.174032 2.349982 19 C 4.781965 5.242074 4.292367 4.449701 1.479775 20 O 5.331214 6.179578 5.322260 5.589534 2.497919 21 O 6.339261 5.492910 4.663828 3.276052 3.536571 22 H 3.453900 3.938850 2.688289 4.128543 1.073695 23 H 4.526279 3.518862 2.040408 2.450737 2.223483 16 17 18 19 20 16 C 0.000000 17 C 1.490750 0.000000 18 O 2.358035 1.408604 0.000000 19 C 2.332796 2.285757 1.412057 0.000000 20 O 3.542156 3.412224 2.237561 1.220772 0.000000 21 O 2.503557 1.219868 2.237429 3.413935 4.444913 22 H 2.179880 3.342462 3.376764 2.302742 3.017097 23 H 1.093909 2.262073 3.341210 3.338296 4.523750 21 22 23 21 O 0.000000 22 H 4.525293 0.000000 23 H 2.949776 2.612016 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 0.841685 -0.775678 1.442756 2 6 0 0.914469 0.613916 1.466572 3 6 0 1.376212 1.282169 0.329777 4 6 0 2.456285 0.643972 -0.466233 5 6 0 2.253656 -0.864481 -0.614770 6 6 0 1.180425 -1.431964 0.252381 7 1 0 0.377164 -1.330680 2.271389 8 1 0 0.441476 1.174060 2.288733 9 1 0 1.249942 2.371444 0.233888 10 1 0 2.536444 1.115162 -1.481606 11 1 0 3.435977 0.840586 0.051216 12 1 0 3.222140 -1.387516 -0.387327 13 1 0 1.995800 -1.110151 -1.679159 14 1 0 1.031696 -2.522070 0.173966 15 6 0 -0.187744 0.629459 -1.019354 16 6 0 -0.352212 -0.771936 -0.986747 17 6 0 -1.594836 -1.038878 -0.207668 18 8 0 -2.140875 0.190113 0.211365 19 6 0 -1.318851 1.229090 -0.277213 20 8 0 -1.671760 2.366737 -0.009818 21 8 0 -2.208659 -2.043999 0.110184 22 1 0 0.478187 1.108557 -1.712047 23 1 0 -0.013000 -1.456207 -1.769912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571211 0.8655036 0.6567972 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6288392278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.455403803299E-01 A.U. after 14 cycles Convg = 0.7562D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400870 -0.000707903 -0.000281386 2 6 0.003331224 -0.001519393 -0.005136118 3 6 0.003254931 0.004873617 -0.002301986 4 6 -0.004164493 0.006601144 0.000632638 5 6 -0.002942217 -0.000455595 0.005231713 6 6 0.001672116 0.000717789 0.000773881 7 1 0.000383094 -0.000163962 0.000220735 8 1 0.000520339 0.000437839 0.001589102 9 1 0.000250985 -0.000479971 0.000134480 10 1 0.000032577 0.000044961 0.000701386 11 1 0.000468789 0.000346934 -0.000138757 12 1 0.001057572 0.000228290 -0.000150311 13 1 -0.003172959 0.000265595 0.004717605 14 1 -0.000359554 -0.000640934 -0.001178729 15 6 0.008370451 0.005447804 0.001183994 16 6 0.006646203 0.008403996 0.001030466 17 6 -0.001516707 -0.002075068 -0.000489786 18 8 0.000336447 -0.000106227 -0.000231156 19 6 -0.003152051 -0.001812721 -0.001109798 20 8 0.000389909 -0.000137923 -0.000406041 21 8 0.000833324 0.000096588 -0.000138862 22 1 -0.011412772 -0.019110933 -0.000248786 23 1 -0.001228076 -0.000253928 -0.004404286 ------------------------------------------------------------------- Cartesian Forces: Max 0.019110933 RMS 0.003764020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019764409 RMS 0.004020480 Search for a saddle point. Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.64113 -0.00173 0.00419 0.00540 0.00807 Eigenvalues --- 0.00869 0.01057 0.01491 0.01828 0.02395 Eigenvalues --- 0.02711 0.02929 0.03665 0.04380 0.04556 Eigenvalues --- 0.04701 0.04879 0.05497 0.05528 0.05999 Eigenvalues --- 0.06124 0.06586 0.07142 0.08807 0.08975 Eigenvalues --- 0.09150 0.11100 0.11268 0.11674 0.12224 Eigenvalues --- 0.14469 0.15925 0.18028 0.18888 0.20699 Eigenvalues --- 0.21627 0.22606 0.25973 0.27029 0.28169 Eigenvalues --- 0.29691 0.30206 0.31203 0.32435 0.32651 Eigenvalues --- 0.34684 0.35075 0.35524 0.35689 0.35917 Eigenvalues --- 0.36209 0.37875 0.39927 0.45895 0.52012 Eigenvalues --- 0.56336 0.71206 0.75956 0.88938 1.07770 Eigenvalues --- 1.21086 1.22158 3.508491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61442 -0.25055 -0.20242 0.18830 0.17784 R4 R1 D24 D26 A29 1 -0.16543 0.16289 0.16059 0.15793 0.15175 RFO step: Lambda0=1.159196608D-04 Lambda=-8.94631989D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02505622 RMS(Int)= 0.00055969 Iteration 2 RMS(Cart)= 0.00125655 RMS(Int)= 0.00018398 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00018398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 0.00052 0.00000 0.00176 0.00180 2.63174 R2 2.64727 0.00356 0.00000 -0.00044 -0.00031 2.64696 R3 2.07908 0.00003 0.00000 -0.00069 -0.00069 2.07838 R4 2.64026 0.00144 0.00000 -0.00611 -0.00620 2.63406 R5 2.08164 0.00003 0.00000 -0.00033 -0.00033 2.08131 R6 2.80768 0.00887 0.00000 0.02669 0.02666 2.83435 R7 2.08012 0.00054 0.00000 0.00000 0.00000 2.08012 R8 4.22794 0.00617 0.00000 0.09393 0.09393 4.32187 R9 2.88983 -0.00457 0.00000 -0.00563 -0.00569 2.88414 R10 2.12073 0.00009 0.00000 -0.00158 -0.00158 2.11915 R11 2.12643 0.00015 0.00000 0.00046 0.00046 2.12690 R12 2.81931 0.00484 0.00000 0.00601 0.00601 2.82532 R13 2.12395 0.00001 0.00000 0.00088 0.00088 2.12484 R14 2.12102 0.00138 0.00000 0.01033 0.01033 2.13135 R15 2.08436 0.00021 0.00000 0.00095 0.00095 2.08531 R16 2.66714 0.00755 0.00000 -0.00098 -0.00090 2.66624 R17 2.79637 0.00081 0.00000 0.00030 0.00036 2.79673 R18 2.02899 0.01304 0.00000 0.01282 0.01282 2.04181 R19 2.81711 0.00040 0.00000 0.00152 0.00150 2.81861 R20 2.06719 0.00089 0.00000 0.00219 0.00219 2.06938 R21 2.66188 -0.00138 0.00000 -0.00059 -0.00068 2.66119 R22 2.30522 0.00024 0.00000 0.00035 0.00035 2.30556 R23 2.66840 -0.00099 0.00000 0.00014 0.00011 2.66851 R24 2.30693 0.00028 0.00000 0.00018 0.00018 2.30711 A1 2.05971 0.00270 0.00000 -0.00264 -0.00257 2.05715 A2 2.10934 -0.00204 0.00000 0.00344 0.00342 2.11276 A3 2.10106 -0.00025 0.00000 0.00029 0.00022 2.10128 A4 2.07251 -0.00202 0.00000 0.00314 0.00281 2.07532 A5 2.09214 0.00221 0.00000 -0.01132 -0.01147 2.08067 A6 2.10130 -0.00001 0.00000 0.01421 0.01415 2.11545 A7 2.06090 -0.00338 0.00000 0.01645 0.01623 2.07713 A8 2.10165 0.00297 0.00000 0.00088 0.00076 2.10241 A9 2.18069 -0.00743 0.00000 -0.00609 -0.00617 2.17452 A10 2.05080 -0.00054 0.00000 -0.00665 -0.00675 2.04405 A11 1.33822 0.01273 0.00000 -0.00227 -0.00211 1.33610 A12 1.52202 -0.00265 0.00000 -0.01919 -0.01930 1.50272 A13 1.95997 0.00578 0.00000 -0.00327 -0.00354 1.95642 A14 1.93512 0.00009 0.00000 -0.00684 -0.00682 1.92830 A15 1.88755 -0.00358 0.00000 0.00039 0.00054 1.88810 A16 1.91319 -0.00273 0.00000 0.00924 0.00938 1.92257 A17 1.90962 -0.00073 0.00000 0.00060 0.00061 1.91023 A18 1.85512 0.00089 0.00000 -0.00001 -0.00008 1.85504 A19 1.99771 -0.00433 0.00000 0.00392 0.00365 2.00136 A20 1.90202 0.00180 0.00000 -0.00187 -0.00175 1.90027 A21 1.91608 -0.00135 0.00000 -0.01218 -0.01228 1.90380 A22 1.90206 0.00108 0.00000 -0.01433 -0.01430 1.88776 A23 1.87829 0.00423 0.00000 0.02160 0.02179 1.90008 A24 1.86294 -0.00126 0.00000 0.00297 0.00297 1.86591 A25 2.08248 0.00053 0.00000 0.01062 0.01050 2.09298 A26 2.08382 -0.00062 0.00000 -0.00191 -0.00211 2.08171 A27 2.01707 -0.00015 0.00000 0.00265 0.00260 2.01967 A28 1.87726 -0.00296 0.00000 0.00179 0.00156 1.87882 A29 2.12967 0.01468 0.00000 0.01783 0.01698 2.14665 A30 2.23550 -0.01177 0.00000 -0.03388 -0.03407 2.20143 A31 1.86189 -0.00059 0.00000 -0.00236 -0.00225 1.85965 A32 2.17538 0.00281 0.00000 0.00210 0.00210 2.17749 A33 2.11837 -0.00343 0.00000 -0.00302 -0.00323 2.11515 A34 1.89902 0.00110 0.00000 0.00202 0.00200 1.90102 A35 2.35061 0.00013 0.00000 -0.00029 -0.00028 2.35033 A36 2.03345 -0.00123 0.00000 -0.00168 -0.00167 2.03178 A37 1.88954 0.00020 0.00000 -0.00111 -0.00116 1.88838 A38 1.89690 0.00226 0.00000 -0.00013 -0.00002 1.89688 A39 2.35809 -0.00054 0.00000 0.00049 0.00043 2.35853 A40 2.02819 -0.00172 0.00000 -0.00036 -0.00042 2.02777 A41 1.26065 -0.01976 0.00000 -0.02606 -0.02606 1.23459 D1 -0.04929 0.00416 0.00000 0.01473 0.01478 -0.03451 D2 2.89472 0.00524 0.00000 0.05052 0.05030 2.94502 D3 -3.01844 0.00145 0.00000 0.00756 0.00757 -3.01087 D4 -0.07444 0.00253 0.00000 0.04335 0.04309 -0.03135 D5 0.59510 0.00002 0.00000 -0.01704 -0.01720 0.57790 D6 -3.03188 -0.00056 0.00000 0.00947 0.00931 -3.02257 D7 -2.71808 0.00253 0.00000 -0.00958 -0.00970 -2.72778 D8 -0.06187 0.00194 0.00000 0.01693 0.01680 -0.04507 D9 -0.62699 -0.00144 0.00000 0.01751 0.01767 -0.60932 D10 2.91698 0.00133 0.00000 -0.01040 -0.01036 2.90662 D11 0.99794 0.00899 0.00000 0.02296 0.02300 1.02094 D12 2.71326 -0.00278 0.00000 -0.01549 -0.01557 2.69769 D13 -0.02596 -0.00001 0.00000 -0.04340 -0.04360 -0.06956 D14 -1.94500 0.00766 0.00000 -0.01004 -0.01024 -1.95524 D15 0.71731 0.00056 0.00000 -0.04633 -0.04641 0.67090 D16 2.86420 0.00125 0.00000 -0.04173 -0.04179 2.82241 D17 -1.39155 0.00027 0.00000 -0.04530 -0.04532 -1.43687 D18 -2.81487 -0.00128 0.00000 -0.01770 -0.01779 -2.83266 D19 -0.66799 -0.00060 0.00000 -0.01309 -0.01317 -0.68116 D20 1.35945 -0.00158 0.00000 -0.01666 -0.01670 1.34275 D21 -1.42486 0.00307 0.00000 -0.03934 -0.03939 -1.46425 D22 0.72202 0.00375 0.00000 -0.03473 -0.03477 0.68725 D23 2.74946 0.00277 0.00000 -0.03830 -0.03830 2.71116 D24 0.17627 0.00342 0.00000 -0.04714 -0.04701 0.12927 D25 2.18562 0.00722 0.00000 -0.02894 -0.02902 2.15659 D26 -2.01848 0.00505 0.00000 -0.02974 -0.02979 -2.04827 D27 -0.18338 0.00180 0.00000 0.04201 0.04192 -0.14146 D28 -2.31783 0.00204 0.00000 0.05931 0.05926 -2.25856 D29 1.93076 0.00328 0.00000 0.06369 0.06356 1.99431 D30 -2.34255 -0.00037 0.00000 0.04637 0.04636 -2.29618 D31 1.80619 -0.00013 0.00000 0.06368 0.06371 1.86990 D32 -0.22842 0.00111 0.00000 0.06805 0.06800 -0.16041 D33 1.91273 0.00053 0.00000 0.04080 0.04073 1.95346 D34 -0.22172 0.00076 0.00000 0.05810 0.05808 -0.16365 D35 -2.25633 0.00201 0.00000 0.06248 0.06237 -2.19396 D36 -0.44795 -0.00170 0.00000 -0.01208 -0.01215 -0.46010 D37 -3.12208 -0.00100 0.00000 -0.03626 -0.03638 3.12472 D38 1.68648 -0.00154 0.00000 -0.02260 -0.02264 1.66384 D39 -0.98766 -0.00084 0.00000 -0.04679 -0.04686 -1.03452 D40 -2.58277 -0.00022 0.00000 -0.01501 -0.01511 -2.59788 D41 1.02628 0.00048 0.00000 -0.03919 -0.03934 0.98694 D42 -0.00628 0.00037 0.00000 0.00641 0.00636 0.00009 D43 2.61484 -0.00315 0.00000 -0.00087 -0.00114 2.61370 D44 -2.86754 0.00306 0.00000 0.06053 0.06131 -2.80623 D45 -0.24643 -0.00046 0.00000 0.05325 0.05382 -0.19261 D46 0.01507 -0.00038 0.00000 -0.01081 -0.01083 0.00424 D47 -3.12958 -0.00111 0.00000 -0.01114 -0.01144 -3.14102 D48 2.85404 0.00245 0.00000 -0.05772 -0.05692 2.79712 D49 -0.29061 0.00172 0.00000 -0.05806 -0.05753 -0.34814 D50 -1.90464 0.00419 0.00000 -0.00134 -0.00121 -1.90585 D51 1.57870 0.00456 0.00000 0.05588 0.05575 1.63445 D52 -0.00455 -0.00022 0.00000 0.00004 0.00014 -0.00440 D53 3.12031 -0.00014 0.00000 0.00483 0.00479 3.12509 D54 -2.64639 0.00093 0.00000 0.00518 0.00539 -2.64100 D55 0.47847 0.00101 0.00000 0.00997 0.01003 0.48850 D56 0.01401 -0.00001 0.00000 -0.00683 -0.00693 0.00708 D57 -3.11428 -0.00009 0.00000 -0.01064 -0.01062 -3.12491 D58 -0.01791 0.00021 0.00000 0.01084 0.01089 -0.00701 D59 3.12609 0.00078 0.00000 0.01109 0.01138 3.13746 Item Value Threshold Converged? Maximum Force 0.019764 0.000450 NO RMS Force 0.004020 0.000300 NO Maximum Displacement 0.101559 0.001800 NO RMS Displacement 0.025555 0.001200 NO Predicted change in Energy=-2.798563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000934 0.674932 -1.100432 2 6 0 1.412343 -0.503167 -0.482116 3 6 0 0.465181 -1.283563 0.178783 4 6 0 -0.664883 -0.605111 0.894516 5 6 0 -1.183765 0.608375 0.127991 6 6 0 -0.362411 0.993804 -1.060340 7 1 0 1.689469 1.253955 -1.733112 8 1 0 2.435274 -0.872586 -0.655865 9 1 0 0.705159 -2.313872 0.482969 10 1 0 -1.500357 -1.328805 1.083739 11 1 0 -0.294530 -0.279082 1.906101 12 1 0 -1.225250 1.489021 0.825880 13 1 0 -2.241021 0.406971 -0.209229 14 1 0 -0.731332 1.859209 -1.637124 15 6 0 -0.772965 -1.727209 -1.564106 16 6 0 -1.120215 -0.541260 -2.245003 17 6 0 -0.297625 -0.509043 -3.488791 18 8 0 0.518787 -1.655876 -3.526142 19 6 0 0.252104 -2.424789 -2.372140 20 8 0 0.883732 -3.463431 -2.259044 21 8 0 -0.199910 0.257683 -4.432775 22 1 0 -1.397929 -2.173970 -0.804333 23 1 0 -2.104314 -0.062732 -2.203396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392656 0.000000 3 C 2.399818 1.393887 0.000000 4 C 2.897116 2.494068 1.499871 0.000000 5 C 2.507263 2.889210 2.510185 1.526219 0.000000 6 C 1.400713 2.392701 2.721531 2.543518 1.495095 7 H 1.099832 2.174688 3.404881 3.987923 3.483669 8 H 2.156336 1.101384 2.178717 3.476521 3.988122 9 H 3.395231 2.170288 1.100752 2.228508 3.497652 10 H 3.878405 3.408431 2.164331 1.121407 2.183197 11 H 3.409929 2.944012 2.137702 1.125505 2.177152 12 H 3.054393 3.554795 3.311120 2.168897 1.124415 13 H 3.372880 3.774902 3.214340 2.174114 1.127861 14 H 2.165940 3.392670 3.821802 3.533623 2.210184 15 C 3.021919 2.728471 2.183458 2.704738 2.913229 16 C 2.699711 3.085947 2.989854 3.173008 2.637575 17 C 2.965183 3.458918 3.825290 4.399714 3.887799 18 O 3.398411 3.375392 3.723971 4.695466 4.623657 19 C 3.433112 2.934446 2.802678 3.850082 4.184789 20 O 4.299089 3.492859 3.296970 4.529144 5.152871 21 O 3.566600 4.334277 4.907571 5.416700 4.678840 22 H 3.736104 3.285276 2.287033 2.425853 2.942200 23 H 3.376869 3.940009 3.710459 3.458785 2.594834 6 7 8 9 10 6 C 0.000000 7 H 2.174974 0.000000 8 H 3.387337 2.497772 0.000000 9 H 3.802923 4.313846 2.523399 0.000000 10 H 3.359540 4.977980 4.327071 2.489093 0.000000 11 H 3.228718 4.419312 3.790480 2.676762 1.797837 12 H 2.132501 3.885780 4.601325 4.278559 2.842943 13 H 2.144281 4.299809 4.868725 4.069656 2.287634 14 H 1.103498 2.497164 4.295692 4.896213 4.261212 15 C 2.797543 3.870334 3.442104 2.592208 2.774691 16 C 2.081853 3.373300 3.908534 3.730412 3.441695 17 C 2.856592 3.184197 3.953020 4.476366 4.798604 18 O 3.725250 3.612834 3.539062 4.067021 5.043305 19 C 3.712846 4.000942 3.181378 2.892958 4.026835 20 O 4.780869 4.814514 3.419056 2.978592 4.627603 21 O 3.455662 3.442455 4.742021 5.621084 5.885579 22 H 3.342549 4.705883 4.050814 2.469757 2.071138 23 H 2.336038 4.043220 4.864009 4.491918 3.573929 11 12 13 14 15 11 H 0.000000 12 H 2.271411 0.000000 13 H 2.955354 1.809441 0.000000 14 H 4.161433 2.539170 2.535161 0.000000 15 C 3.790555 4.032460 2.923286 3.587402 0.000000 16 C 4.240537 3.682852 2.509925 2.506590 1.410914 17 C 5.399791 4.844495 3.920637 3.037332 2.326862 18 O 5.662712 5.645542 4.782655 4.181747 2.350169 19 C 4.817283 5.265721 4.348876 4.456460 1.479967 20 O 5.373715 6.204140 5.380133 5.596937 2.498410 21 O 6.362265 5.497360 4.693268 3.265418 3.535173 22 H 3.486337 4.013094 2.779606 4.171861 1.080478 23 H 4.495564 3.515282 2.053293 2.428909 2.225234 16 17 18 19 20 16 C 0.000000 17 C 1.491543 0.000000 18 O 2.360088 1.408243 0.000000 19 C 2.333904 2.284555 1.412115 0.000000 20 O 3.543315 3.411200 2.237404 1.220869 0.000000 21 O 2.504320 1.220051 2.236117 3.412652 4.443656 22 H 2.195086 3.344991 3.369046 2.289878 2.997478 23 H 1.095067 2.261760 3.341919 3.340733 4.527281 21 22 23 21 O 0.000000 22 H 4.529214 0.000000 23 H 2.949500 2.629389 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 0.855070 -0.774840 1.445405 2 6 0 0.928906 0.615507 1.476600 3 6 0 1.383910 1.291624 0.345778 4 6 0 2.453944 0.662724 -0.496319 5 6 0 2.272529 -0.847500 -0.621452 6 6 0 1.205545 -1.422501 0.253893 7 1 0 0.388839 -1.336790 2.267884 8 1 0 0.485985 1.158406 2.326381 9 1 0 1.248489 2.380180 0.254329 10 1 0 2.480715 1.134271 -1.513413 11 1 0 3.449890 0.882356 -0.020277 12 1 0 3.244314 -1.352924 -0.367507 13 1 0 2.040538 -1.103246 -1.695158 14 1 0 1.048338 -2.511126 0.165071 15 6 0 -0.202198 0.640640 -1.006246 16 6 0 -0.339823 -0.763208 -0.975449 17 6 0 -1.588258 -1.051073 -0.211746 18 8 0 -2.163154 0.166960 0.199397 19 6 0 -1.348952 1.220121 -0.271766 20 8 0 -1.719212 2.350934 0.001530 21 8 0 -2.186135 -2.066958 0.102968 22 1 0 0.420407 1.155195 -1.723901 23 1 0 0.016447 -1.442770 -1.756755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545770 0.8560678 0.6517061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7160232311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.475892187375E-01 A.U. after 14 cycles Convg = 0.5585D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003527020 0.000279306 0.001599015 2 6 0.003687268 0.000715038 -0.002678751 3 6 -0.006086397 0.005913777 0.001083255 4 6 0.006634152 0.001489044 -0.004875712 5 6 -0.003274658 0.000411959 0.003220847 6 6 0.000441406 -0.000994252 0.000350668 7 1 0.000516021 -0.000201461 0.000250541 8 1 -0.000271488 -0.001508474 0.000965414 9 1 0.000209343 0.000082893 0.000637740 10 1 -0.000068645 0.000155059 0.000376621 11 1 0.000800928 -0.000132154 -0.000809364 12 1 0.000144878 0.000174646 -0.000143283 13 1 0.001189135 0.002084839 0.003434700 14 1 -0.000295261 -0.000410678 -0.000105815 15 6 0.004744274 0.003138162 0.003712810 16 6 0.004447991 0.005068543 0.000623996 17 6 -0.000576347 -0.000852954 -0.000120779 18 8 0.000324088 -0.000012898 0.000046867 19 6 -0.001681983 -0.001076920 -0.001021209 20 8 -0.000067336 0.000172615 -0.000466900 21 8 0.000387942 -0.000012943 -0.000049021 22 1 -0.006903847 -0.013649879 -0.001702126 23 1 -0.000774444 -0.000833267 -0.004329515 ------------------------------------------------------------------- Cartesian Forces: Max 0.013649879 RMS 0.002902161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016294147 RMS 0.003227199 Search for a saddle point. Step number 17 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.63980 -0.00316 0.00426 0.00543 0.00864 Eigenvalues --- 0.00954 0.01188 0.01454 0.01816 0.02323 Eigenvalues --- 0.02710 0.02944 0.03746 0.04464 0.04573 Eigenvalues --- 0.04745 0.04880 0.05481 0.05540 0.05991 Eigenvalues --- 0.06117 0.06606 0.07110 0.08751 0.09054 Eigenvalues --- 0.09129 0.11032 0.11214 0.11656 0.12203 Eigenvalues --- 0.14461 0.15958 0.17972 0.18822 0.20691 Eigenvalues --- 0.21645 0.22896 0.26112 0.26964 0.28210 Eigenvalues --- 0.29620 0.30265 0.31225 0.32438 0.32655 Eigenvalues --- 0.34678 0.35076 0.35517 0.35681 0.35894 Eigenvalues --- 0.36206 0.37884 0.39979 0.45945 0.51868 Eigenvalues --- 0.56235 0.71122 0.75935 0.88873 1.07741 Eigenvalues --- 1.21086 1.22159 3.487511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61299 -0.25054 -0.20274 0.19349 0.18150 R4 R1 D24 D26 D21 1 -0.16542 0.16310 0.16002 0.15766 -0.15224 RFO step: Lambda0=2.634987550D-05 Lambda=-7.54877980D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02652913 RMS(Int)= 0.00055590 Iteration 2 RMS(Cart)= 0.00085669 RMS(Int)= 0.00014974 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00014974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63174 0.00098 0.00000 0.00077 0.00082 2.63256 R2 2.64696 0.00041 0.00000 -0.00622 -0.00618 2.64078 R3 2.07838 0.00007 0.00000 0.00095 0.00095 2.07933 R4 2.63406 0.00015 0.00000 0.00364 0.00365 2.63772 R5 2.08131 0.00010 0.00000 0.00061 0.00061 2.08192 R6 2.83435 -0.00345 0.00000 -0.04145 -0.04149 2.79286 R7 2.08012 0.00014 0.00000 0.00165 0.00165 2.08177 R8 4.32187 0.00464 0.00000 0.10618 0.10618 4.42805 R9 2.88414 -0.00248 0.00000 0.00513 0.00507 2.88921 R10 2.11915 0.00001 0.00000 0.00302 0.00302 2.12217 R11 2.12690 -0.00050 0.00000 0.00074 0.00074 2.12763 R12 2.82532 -0.00004 0.00000 -0.00771 -0.00771 2.81761 R13 2.12484 0.00004 0.00000 0.00136 0.00136 2.12620 R14 2.13135 -0.00251 0.00000 -0.00524 -0.00524 2.12611 R15 2.08531 -0.00017 0.00000 -0.00065 -0.00065 2.08466 R16 2.66624 0.00520 0.00000 -0.00190 -0.00180 2.66444 R17 2.79673 0.00102 0.00000 0.00575 0.00586 2.80259 R18 2.04181 0.00737 0.00000 -0.00294 -0.00294 2.03887 R19 2.81861 0.00002 0.00000 -0.00177 -0.00182 2.81679 R20 2.06938 0.00017 0.00000 -0.00348 -0.00348 2.06590 R21 2.66119 -0.00134 0.00000 0.00053 0.00040 2.66160 R22 2.30556 0.00006 0.00000 0.00011 0.00011 2.30567 R23 2.66851 -0.00083 0.00000 -0.00196 -0.00200 2.66651 R24 2.30711 -0.00022 0.00000 -0.00039 -0.00039 2.30671 A1 2.05715 0.00299 0.00000 0.00241 0.00229 2.05944 A2 2.11276 -0.00218 0.00000 -0.00520 -0.00516 2.10760 A3 2.10128 -0.00045 0.00000 0.00258 0.00264 2.10392 A4 2.07532 -0.00157 0.00000 -0.00632 -0.00649 2.06883 A5 2.08067 0.00326 0.00000 0.03211 0.03208 2.11275 A6 2.11545 -0.00158 0.00000 -0.02797 -0.02789 2.08755 A7 2.07713 -0.00423 0.00000 0.00761 0.00747 2.08460 A8 2.10241 0.00326 0.00000 -0.00413 -0.00404 2.09837 A9 2.17452 -0.00591 0.00000 0.00666 0.00658 2.18110 A10 2.04405 -0.00006 0.00000 -0.00183 -0.00180 2.04224 A11 1.33610 0.01254 0.00000 0.00069 0.00077 1.33687 A12 1.50272 -0.00353 0.00000 -0.01142 -0.01144 1.49129 A13 1.95642 0.00717 0.00000 0.01582 0.01570 1.97212 A14 1.92830 -0.00096 0.00000 0.00584 0.00596 1.93426 A15 1.88810 -0.00374 0.00000 -0.00372 -0.00371 1.88439 A16 1.92257 -0.00263 0.00000 -0.01136 -0.01136 1.91121 A17 1.91023 -0.00145 0.00000 -0.00335 -0.00340 1.90684 A18 1.85504 0.00125 0.00000 -0.00427 -0.00433 1.85071 A19 2.00136 -0.00392 0.00000 -0.01179 -0.01203 1.98933 A20 1.90027 0.00179 0.00000 -0.00789 -0.00820 1.89206 A21 1.90380 0.00028 0.00000 0.02962 0.02977 1.93357 A22 1.88776 0.00106 0.00000 -0.01222 -0.01236 1.87540 A23 1.90008 0.00231 0.00000 -0.00263 -0.00259 1.89749 A24 1.86591 -0.00139 0.00000 0.00570 0.00566 1.87157 A25 2.09298 -0.00155 0.00000 0.00431 0.00421 2.09719 A26 2.08171 0.00053 0.00000 0.00743 0.00740 2.08910 A27 2.01967 0.00046 0.00000 -0.00119 -0.00135 2.01832 A28 1.87882 -0.00304 0.00000 -0.00437 -0.00470 1.87412 A29 2.14665 0.01058 0.00000 0.00026 -0.00067 2.14598 A30 2.20143 -0.00760 0.00000 -0.01619 -0.01682 2.18461 A31 1.85965 0.00033 0.00000 0.00383 0.00401 1.86366 A32 2.17749 0.00210 0.00000 0.00049 0.00044 2.17793 A33 2.11515 -0.00335 0.00000 -0.00317 -0.00331 2.11184 A34 1.90102 0.00060 0.00000 -0.00061 -0.00066 1.90036 A35 2.35033 0.00004 0.00000 0.00139 0.00141 2.35174 A36 2.03178 -0.00065 0.00000 -0.00075 -0.00073 2.03105 A37 1.88838 0.00003 0.00000 -0.00059 -0.00064 1.88774 A38 1.89688 0.00208 0.00000 0.00178 0.00197 1.89885 A39 2.35853 -0.00057 0.00000 -0.00150 -0.00160 2.35693 A40 2.02777 -0.00151 0.00000 -0.00029 -0.00039 2.02739 A41 1.23459 -0.01629 0.00000 -0.05176 -0.05176 1.18283 D1 -0.03451 0.00343 0.00000 0.02001 0.02008 -0.01442 D2 2.94502 0.00402 0.00000 0.00243 0.00212 2.94714 D3 -3.01087 0.00095 0.00000 0.02113 0.02134 -2.98953 D4 -0.03135 0.00153 0.00000 0.00356 0.00338 -0.02797 D5 0.57790 -0.00014 0.00000 -0.01121 -0.01112 0.56678 D6 -3.02257 -0.00139 0.00000 0.01418 0.01439 -3.00818 D7 -2.72778 0.00215 0.00000 -0.01309 -0.01315 -2.74093 D8 -0.04507 0.00090 0.00000 0.01229 0.01236 -0.03271 D9 -0.60932 -0.00162 0.00000 0.00122 0.00119 -0.60813 D10 2.90662 0.00155 0.00000 -0.00342 -0.00341 2.90321 D11 1.02094 0.00876 0.00000 0.01164 0.01168 1.03262 D12 2.69769 -0.00268 0.00000 0.01334 0.01314 2.71083 D13 -0.06956 0.00049 0.00000 0.00870 0.00854 -0.06102 D14 -1.95524 0.00770 0.00000 0.02376 0.02363 -1.93160 D15 0.67090 0.00057 0.00000 -0.02879 -0.02892 0.64198 D16 2.82241 0.00158 0.00000 -0.02794 -0.02792 2.79449 D17 -1.43687 0.00040 0.00000 -0.03201 -0.03201 -1.46888 D18 -2.83266 -0.00175 0.00000 -0.02488 -0.02503 -2.85769 D19 -0.68116 -0.00074 0.00000 -0.02403 -0.02403 -0.70519 D20 1.34275 -0.00192 0.00000 -0.02810 -0.02812 1.31463 D21 -1.46425 0.00129 0.00000 -0.03729 -0.03742 -1.50167 D22 0.68725 0.00230 0.00000 -0.03644 -0.03642 0.65084 D23 2.71116 0.00112 0.00000 -0.04050 -0.04051 2.67065 D24 0.12927 0.00363 0.00000 -0.03058 -0.03055 0.09872 D25 2.15659 0.00621 0.00000 -0.02038 -0.02041 2.13618 D26 -2.04827 0.00461 0.00000 -0.01889 -0.01888 -2.06715 D27 -0.14146 0.00150 0.00000 0.03683 0.03693 -0.10453 D28 -2.25856 0.00147 0.00000 0.06653 0.06658 -2.19198 D29 1.99431 0.00198 0.00000 0.04773 0.04778 2.04209 D30 -2.29618 -0.00042 0.00000 0.02637 0.02646 -2.26973 D31 1.86990 -0.00045 0.00000 0.05607 0.05611 1.92601 D32 -0.16041 0.00006 0.00000 0.03727 0.03731 -0.12311 D33 1.95346 0.00044 0.00000 0.04008 0.04008 1.99354 D34 -0.16365 0.00040 0.00000 0.06977 0.06973 -0.09391 D35 -2.19396 0.00091 0.00000 0.05098 0.05093 -2.14302 D36 -0.46010 -0.00191 0.00000 -0.02103 -0.02091 -0.48101 D37 3.12472 -0.00074 0.00000 -0.04767 -0.04758 3.07714 D38 1.66384 -0.00145 0.00000 -0.04815 -0.04801 1.61583 D39 -1.03452 -0.00028 0.00000 -0.07479 -0.07468 -1.10920 D40 -2.59788 -0.00130 0.00000 -0.04938 -0.04928 -2.64717 D41 0.98694 -0.00013 0.00000 -0.07602 -0.07595 0.91099 D42 0.00009 -0.00025 0.00000 -0.00915 -0.00915 -0.00906 D43 2.61370 -0.00311 0.00000 -0.00788 -0.00793 2.60578 D44 -2.80623 0.00191 0.00000 0.05242 0.05268 -2.75355 D45 -0.19261 -0.00095 0.00000 0.05370 0.05390 -0.13871 D46 0.00424 0.00017 0.00000 0.00521 0.00517 0.00942 D47 -3.14102 -0.00071 0.00000 0.00136 0.00122 -3.13980 D48 2.79712 0.00243 0.00000 -0.05469 -0.05434 2.74278 D49 -0.34814 0.00155 0.00000 -0.05853 -0.05829 -0.40644 D50 -1.90585 -0.00023 0.00000 -0.02480 -0.02466 -1.93050 D51 1.63445 0.00045 0.00000 0.04525 0.04511 1.67955 D52 -0.00440 0.00025 0.00000 0.01022 0.01026 0.00585 D53 3.12509 -0.00013 0.00000 0.01235 0.01234 3.13743 D54 -2.64100 0.00104 0.00000 0.00776 0.00783 -2.63317 D55 0.48850 0.00066 0.00000 0.00989 0.00991 0.49841 D56 0.00708 -0.00014 0.00000 -0.00702 -0.00704 0.00004 D57 -3.12491 0.00015 0.00000 -0.00872 -0.00871 -3.13361 D58 -0.00701 -0.00002 0.00000 0.00129 0.00132 -0.00569 D59 3.13746 0.00067 0.00000 0.00432 0.00444 -3.14128 Item Value Threshold Converged? Maximum Force 0.016294 0.000450 NO RMS Force 0.003227 0.000300 NO Maximum Displacement 0.126965 0.001800 NO RMS Displacement 0.026663 0.001200 NO Predicted change in Energy=-2.224172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995992 0.682750 -1.110003 2 6 0 1.416461 -0.487460 -0.481893 3 6 0 0.466014 -1.269221 0.176752 4 6 0 -0.662219 -0.611532 0.868687 5 6 0 -1.179393 0.622190 0.128413 6 6 0 -0.363674 1.001675 -1.060586 7 1 0 1.680527 1.251100 -1.757403 8 1 0 2.432425 -0.883424 -0.639323 9 1 0 0.711791 -2.297513 0.486240 10 1 0 -1.507100 -1.333525 1.030071 11 1 0 -0.311417 -0.308854 1.894827 12 1 0 -1.166158 1.494418 0.839030 13 1 0 -2.245937 0.474158 -0.197769 14 1 0 -0.747929 1.849833 -1.652132 15 6 0 -0.774114 -1.741963 -1.549663 16 6 0 -1.128230 -0.557863 -2.228263 17 6 0 -0.298160 -0.506130 -3.465253 18 8 0 0.523485 -1.649178 -3.510970 19 6 0 0.258412 -2.427467 -2.364198 20 8 0 0.897711 -3.461697 -2.256132 21 8 0 -0.195259 0.272940 -4.398595 22 1 0 -1.420965 -2.223496 -0.832879 23 1 0 -2.115786 -0.090285 -2.192929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393093 0.000000 3 C 2.397250 1.395820 0.000000 4 C 2.887913 2.482009 1.477916 0.000000 5 C 2.503925 2.888296 2.507416 1.528904 0.000000 6 C 1.397443 2.391921 2.715945 2.532520 1.491014 7 H 1.100335 2.172383 3.401179 3.981734 3.482955 8 H 2.176645 1.101706 2.163699 3.453236 3.987672 9 H 3.392747 2.170284 1.101623 2.208325 3.497039 10 H 3.861444 3.398392 2.150689 1.123006 2.178348 11 H 3.423682 2.943850 2.116242 1.125895 2.177256 12 H 3.021991 3.513203 3.277239 2.165608 1.125137 13 H 3.374282 3.797181 3.245660 2.196409 1.125088 14 H 2.167313 3.393668 3.814049 3.524229 2.205359 15 C 3.034107 2.740899 2.177593 2.671855 2.927355 16 C 2.702211 3.087105 2.971825 3.132275 2.636108 17 C 2.938617 3.441033 3.798746 4.350481 3.868347 18 O 3.380206 3.364863 3.707690 4.654460 4.615627 19 C 3.433727 2.940711 2.800190 3.820566 4.192947 20 O 4.301129 3.501873 3.303368 4.507917 5.165128 21 O 3.521628 4.303069 4.873330 5.361399 4.645890 22 H 3.790085 3.344847 2.343221 2.463625 3.013365 23 H 3.384299 3.944891 3.697428 3.429001 2.602515 6 7 8 9 10 6 C 0.000000 7 H 2.174057 0.000000 8 H 3.398416 2.524212 0.000000 9 H 3.799202 4.308717 2.495420 0.000000 10 H 3.336380 4.960974 4.302247 2.479617 0.000000 11 H 3.233370 4.442981 3.778983 2.643072 1.796500 12 H 2.120216 3.860607 4.559546 4.246162 2.854821 13 H 2.136736 4.295721 4.891326 4.110739 2.306770 14 H 1.103155 2.503390 4.314062 4.889161 4.231350 15 C 2.816950 3.876447 3.442048 2.580978 2.712769 16 C 2.092887 3.373896 3.912670 3.712221 3.370747 17 C 2.839048 3.149574 3.947699 4.454587 4.728007 18 O 3.717319 3.581251 3.532250 4.053823 4.984372 19 C 3.720943 3.990297 3.175783 2.889194 3.979297 20 O 4.789792 4.803331 3.408359 2.985046 4.594710 21 O 3.420778 3.383972 4.730119 5.593888 5.811374 22 H 3.401682 4.748349 4.084345 2.508825 2.066409 23 H 2.354672 4.049814 4.871241 4.477164 3.507688 11 12 13 14 15 11 H 0.000000 12 H 2.257671 0.000000 13 H 2.955407 1.811575 0.000000 14 H 4.175092 2.550907 2.500337 0.000000 15 C 3.759308 4.041499 2.984136 3.593353 0.000000 16 C 4.210589 3.690743 2.537172 2.504708 1.409961 17 C 5.363725 4.825191 3.928263 3.006703 2.328798 18 O 5.631711 5.626685 4.812021 4.161112 2.353528 19 C 4.790879 5.260348 4.402795 4.451411 1.483069 20 O 5.350968 6.196988 5.441537 5.593326 2.500316 21 O 6.321323 5.465105 4.678964 3.214824 3.537134 22 H 3.512453 4.084493 2.891587 4.209057 1.078921 23 H 4.473619 3.550473 2.077546 2.434657 2.223042 16 17 18 19 20 16 C 0.000000 17 C 1.490582 0.000000 18 O 2.358912 1.408456 0.000000 19 C 2.331667 2.283337 1.411057 0.000000 20 O 3.540828 3.409905 2.236042 1.220660 0.000000 21 O 2.504198 1.220109 2.235846 3.411273 4.442099 22 H 2.192515 3.337578 3.359003 2.281853 2.989156 23 H 1.093227 2.257321 3.336634 3.335951 4.522342 21 22 23 21 O 0.000000 22 H 4.522043 0.000000 23 H 2.947086 2.623566 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 0.856308 -0.776501 1.438686 2 6 0 0.916981 0.614491 1.485219 3 6 0 1.359263 1.300862 0.353144 4 6 0 2.410666 0.701485 -0.495110 5 6 0 2.286585 -0.817562 -0.616128 6 6 0 1.226772 -1.409864 0.249378 7 1 0 0.382117 -1.346569 2.251646 8 1 0 0.469861 1.175148 2.321582 9 1 0 1.210105 2.389241 0.270939 10 1 0 2.406944 1.160808 -1.519879 11 1 0 3.409537 0.957557 -0.043089 12 1 0 3.266832 -1.279356 -0.313152 13 1 0 2.091833 -1.118539 -1.682575 14 1 0 1.070460 -2.496090 0.136995 15 6 0 -0.210201 0.658285 -1.012794 16 6 0 -0.321469 -0.747142 -0.993170 17 6 0 -1.552899 -1.070537 -0.218037 18 8 0 -2.155800 0.131051 0.202018 19 6 0 -1.369710 1.204914 -0.266986 20 8 0 -1.763483 2.324683 0.017747 21 8 0 -2.119964 -2.102282 0.102284 22 1 0 0.354899 1.191909 -1.761110 23 1 0 0.037612 -1.412309 -1.782953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516996 0.8637432 0.6565217 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2402239199 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.488124074807E-01 A.U. after 13 cycles Convg = 0.9861D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001753436 -0.000961292 0.001274379 2 6 0.002031202 -0.002515308 -0.002574391 3 6 0.002421259 -0.001735819 -0.007156575 4 6 -0.008949370 0.007929670 0.003892628 5 6 0.000795662 0.001994683 0.005585046 6 6 -0.002105267 -0.000908620 -0.003261193 7 1 0.000312474 0.000114393 0.000463370 8 1 0.000137338 0.001657048 -0.000352230 9 1 0.000776007 -0.000161277 0.000462265 10 1 0.000111226 -0.000000157 0.000801247 11 1 0.000268567 0.000692191 0.000146211 12 1 -0.001250709 0.000175057 0.000332055 13 1 0.000686798 -0.000145998 0.004299979 14 1 0.000450785 0.000320585 -0.000225475 15 6 0.006481902 0.001853075 -0.000151491 16 6 0.004384175 0.005814454 -0.000451703 17 6 -0.000449558 -0.001208774 -0.000547393 18 8 0.000410711 0.000258848 -0.000067702 19 6 -0.001431374 -0.000634340 0.000073453 20 8 -0.000059532 -0.000278296 -0.000362163 21 8 0.000232976 0.000019303 -0.000157502 22 1 -0.005569677 -0.012418121 0.001292072 23 1 -0.001439032 0.000138693 -0.003314884 ------------------------------------------------------------------- Cartesian Forces: Max 0.012418121 RMS 0.003003812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013239097 RMS 0.003358867 Search for a saddle point. Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.63818 -0.01064 0.00426 0.00583 0.00861 Eigenvalues --- 0.01004 0.01261 0.01519 0.01878 0.02409 Eigenvalues --- 0.02737 0.03011 0.03723 0.04442 0.04562 Eigenvalues --- 0.04873 0.04964 0.05531 0.05669 0.05957 Eigenvalues --- 0.06181 0.06634 0.07226 0.08823 0.09107 Eigenvalues --- 0.09164 0.11020 0.11218 0.11691 0.12203 Eigenvalues --- 0.14634 0.15988 0.18000 0.18758 0.20727 Eigenvalues --- 0.21652 0.22956 0.26439 0.26936 0.28212 Eigenvalues --- 0.29542 0.30294 0.31249 0.32435 0.32657 Eigenvalues --- 0.34672 0.35074 0.35514 0.35670 0.35861 Eigenvalues --- 0.36203 0.37835 0.40003 0.45953 0.51748 Eigenvalues --- 0.56161 0.71069 0.75891 0.88785 1.07742 Eigenvalues --- 1.21086 1.22161 3.466801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61343 -0.25026 -0.20316 0.19669 0.17988 R4 R1 D24 D26 D21 1 -0.16547 0.16286 0.16116 0.15896 -0.15080 RFO step: Lambda0=2.367258002D-05 Lambda=-1.21919748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03009790 RMS(Int)= 0.00055545 Iteration 2 RMS(Cart)= 0.00081728 RMS(Int)= 0.00021539 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00021538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00011 0.00000 0.00434 0.00442 2.63698 R2 2.64078 0.00362 0.00000 0.00224 0.00240 2.64318 R3 2.07933 -0.00002 0.00000 -0.00047 -0.00047 2.07886 R4 2.63772 0.00096 0.00000 -0.00763 -0.00771 2.63000 R5 2.08192 -0.00042 0.00000 -0.00160 -0.00160 2.08032 R6 2.79286 0.01324 0.00000 0.04638 0.04640 2.83926 R7 2.08177 0.00045 0.00000 -0.00070 -0.00070 2.08107 R8 4.42805 0.00216 0.00000 0.07289 0.07289 4.50093 R9 2.88921 -0.00382 0.00000 -0.00817 -0.00826 2.88095 R10 2.12217 0.00003 0.00000 -0.00333 -0.00333 2.11885 R11 2.12763 0.00040 0.00000 0.00014 0.00014 2.12777 R12 2.81761 0.00418 0.00000 -0.00004 -0.00012 2.81749 R13 2.12620 0.00033 0.00000 0.00230 0.00230 2.12850 R14 2.12611 -0.00188 0.00000 -0.00650 -0.00650 2.11961 R15 2.08466 0.00021 0.00000 -0.00077 -0.00077 2.08389 R16 2.66444 0.00654 0.00000 -0.00106 -0.00100 2.66344 R17 2.80259 0.00040 0.00000 0.00023 0.00028 2.80288 R18 2.03887 0.01084 0.00000 0.01012 0.01012 2.04898 R19 2.81679 0.00040 0.00000 0.00123 0.00120 2.81800 R20 2.06590 0.00125 0.00000 0.00068 0.00068 2.06658 R21 2.66160 -0.00107 0.00000 -0.00113 -0.00120 2.66039 R22 2.30567 0.00015 0.00000 0.00022 0.00022 2.30589 R23 2.66651 -0.00038 0.00000 0.00058 0.00056 2.66707 R24 2.30671 0.00017 0.00000 0.00014 0.00014 2.30686 A1 2.05944 0.00304 0.00000 0.00082 0.00095 2.06039 A2 2.10760 -0.00203 0.00000 -0.00025 -0.00023 2.10737 A3 2.10392 -0.00066 0.00000 -0.00059 -0.00072 2.10320 A4 2.06883 -0.00088 0.00000 0.00638 0.00599 2.07482 A5 2.11275 -0.00045 0.00000 -0.03593 -0.03623 2.07652 A6 2.08755 0.00147 0.00000 0.03592 0.03588 2.12343 A7 2.08460 -0.00442 0.00000 0.01202 0.01171 2.09631 A8 2.09837 0.00320 0.00000 0.00680 0.00660 2.10497 A9 2.18110 -0.00682 0.00000 -0.02205 -0.02214 2.15896 A10 2.04224 0.00023 0.00000 -0.00825 -0.00826 2.03398 A11 1.33687 0.01310 0.00000 0.00906 0.00944 1.34631 A12 1.49129 -0.00318 0.00000 -0.01794 -0.01811 1.47318 A13 1.97212 0.00385 0.00000 -0.01128 -0.01168 1.96044 A14 1.93426 0.00006 0.00000 -0.01010 -0.00996 1.92429 A15 1.88439 -0.00220 0.00000 0.00495 0.00513 1.88952 A16 1.91121 -0.00136 0.00000 0.01407 0.01417 1.92538 A17 1.90684 -0.00113 0.00000 0.00174 0.00180 1.90864 A18 1.85071 0.00054 0.00000 0.00137 0.00127 1.85198 A19 1.98933 -0.00212 0.00000 0.01766 0.01714 2.00647 A20 1.89206 0.00123 0.00000 0.00097 0.00115 1.89321 A21 1.93357 -0.00195 0.00000 -0.02200 -0.02204 1.91153 A22 1.87540 0.00145 0.00000 -0.00008 -0.00005 1.87535 A23 1.89749 0.00263 0.00000 0.00471 0.00504 1.90254 A24 1.87157 -0.00113 0.00000 -0.00167 -0.00180 1.86976 A25 2.09719 -0.00099 0.00000 -0.00577 -0.00571 2.09147 A26 2.08910 -0.00010 0.00000 0.00284 0.00266 2.09176 A27 2.01832 0.00045 0.00000 0.00752 0.00764 2.02596 A28 1.87412 -0.00254 0.00000 -0.00017 -0.00035 1.87378 A29 2.14598 0.01009 0.00000 0.00088 0.00034 2.14631 A30 2.18461 -0.00754 0.00000 -0.01806 -0.01834 2.16626 A31 1.86366 -0.00025 0.00000 -0.00024 -0.00014 1.86352 A32 2.17793 0.00205 0.00000 0.00044 0.00040 2.17832 A33 2.11184 -0.00271 0.00000 -0.00270 -0.00279 2.10904 A34 1.90036 0.00063 0.00000 0.00068 0.00066 1.90103 A35 2.35174 -0.00007 0.00000 -0.00083 -0.00082 2.35092 A36 2.03105 -0.00057 0.00000 0.00018 0.00018 2.03123 A37 1.88774 0.00030 0.00000 -0.00086 -0.00088 1.88686 A38 1.89885 0.00185 0.00000 0.00063 0.00073 1.89958 A39 2.35693 -0.00066 0.00000 0.00039 0.00034 2.35727 A40 2.02739 -0.00120 0.00000 -0.00102 -0.00107 2.02631 A41 1.18283 -0.01140 0.00000 -0.02085 -0.02085 1.16198 D1 -0.01442 0.00345 0.00000 -0.00270 -0.00260 -0.01702 D2 2.94714 0.00451 0.00000 0.04157 0.04080 2.98794 D3 -2.98953 0.00121 0.00000 -0.00255 -0.00249 -2.99202 D4 -0.02797 0.00226 0.00000 0.04172 0.04091 0.01294 D5 0.56678 0.00095 0.00000 0.00353 0.00301 0.56979 D6 -3.00818 -0.00060 0.00000 0.01737 0.01703 -2.99115 D7 -2.74093 0.00306 0.00000 0.00341 0.00295 -2.73798 D8 -0.03271 0.00151 0.00000 0.01726 0.01697 -0.01574 D9 -0.60813 -0.00164 0.00000 0.03007 0.03051 -0.57763 D10 2.90321 0.00137 0.00000 -0.00066 -0.00038 2.90283 D11 1.03262 0.00879 0.00000 0.03779 0.03807 1.07069 D12 2.71083 -0.00248 0.00000 -0.00599 -0.00640 2.70442 D13 -0.06102 0.00054 0.00000 -0.03672 -0.03729 -0.09830 D14 -1.93160 0.00795 0.00000 0.00173 0.00116 -1.93045 D15 0.64198 0.00017 0.00000 -0.06023 -0.06019 0.58179 D16 2.79449 0.00126 0.00000 -0.05771 -0.05763 2.73686 D17 -1.46888 0.00067 0.00000 -0.05869 -0.05858 -1.52746 D18 -2.85769 -0.00209 0.00000 -0.02750 -0.02763 -2.88532 D19 -0.70519 -0.00100 0.00000 -0.02498 -0.02507 -0.73026 D20 1.31463 -0.00160 0.00000 -0.02596 -0.02602 1.28861 D21 -1.50167 0.00160 0.00000 -0.04050 -0.04060 -1.54227 D22 0.65084 0.00269 0.00000 -0.03798 -0.03804 0.61279 D23 2.67065 0.00209 0.00000 -0.03896 -0.03899 2.63166 D24 0.09872 0.00429 0.00000 -0.04467 -0.04431 0.05441 D25 2.13618 0.00699 0.00000 -0.02584 -0.02595 2.11023 D26 -2.06715 0.00530 0.00000 -0.03086 -0.03110 -2.09825 D27 -0.10453 0.00211 0.00000 0.05856 0.05856 -0.04597 D28 -2.19198 0.00076 0.00000 0.04676 0.04671 -2.14528 D29 2.04209 0.00250 0.00000 0.06079 0.06058 2.10267 D30 -2.26973 0.00031 0.00000 0.06916 0.06930 -2.20043 D31 1.92601 -0.00105 0.00000 0.05737 0.05745 1.98345 D32 -0.12311 0.00070 0.00000 0.07139 0.07132 -0.05179 D33 1.99354 0.00105 0.00000 0.05869 0.05871 2.05225 D34 -0.09391 -0.00030 0.00000 0.04689 0.04685 -0.04706 D35 -2.14302 0.00144 0.00000 0.06092 0.06072 -2.08230 D36 -0.48101 -0.00223 0.00000 -0.03201 -0.03222 -0.51324 D37 3.07714 -0.00062 0.00000 -0.04437 -0.04470 3.03245 D38 1.61583 -0.00098 0.00000 -0.01987 -0.01995 1.59588 D39 -1.10920 0.00062 0.00000 -0.03223 -0.03242 -1.14162 D40 -2.64717 -0.00019 0.00000 -0.01946 -0.01950 -2.66667 D41 0.91099 0.00142 0.00000 -0.03182 -0.03197 0.87902 D42 -0.00906 0.00014 0.00000 0.00336 0.00335 -0.00571 D43 2.60578 -0.00252 0.00000 -0.00216 -0.00223 2.60355 D44 -2.75355 0.00245 0.00000 0.04938 0.04960 -2.70396 D45 -0.13871 -0.00021 0.00000 0.04385 0.04402 -0.09469 D46 0.00942 -0.00017 0.00000 -0.00530 -0.00531 0.00411 D47 -3.13980 -0.00083 0.00000 -0.00428 -0.00437 3.13902 D48 2.74278 0.00258 0.00000 -0.04701 -0.04676 2.69602 D49 -0.40644 0.00192 0.00000 -0.04599 -0.04582 -0.45226 D50 -1.93050 -0.00048 0.00000 -0.02743 -0.02730 -1.95781 D51 1.67955 0.00002 0.00000 0.02168 0.02155 1.70110 D52 0.00585 -0.00005 0.00000 -0.00035 -0.00033 0.00553 D53 3.13743 -0.00028 0.00000 0.00346 0.00344 3.14088 D54 -2.63317 0.00078 0.00000 0.00381 0.00386 -2.62930 D55 0.49841 0.00055 0.00000 0.00762 0.00763 0.50605 D56 0.00004 -0.00005 0.00000 -0.00297 -0.00300 -0.00296 D57 -3.13361 0.00013 0.00000 -0.00598 -0.00599 -3.13960 D58 -0.00569 0.00011 0.00000 0.00506 0.00509 -0.00060 D59 -3.14128 0.00064 0.00000 0.00426 0.00435 -3.13694 Item Value Threshold Converged? Maximum Force 0.013239 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.110594 0.001800 NO RMS Displacement 0.030296 0.001200 NO Predicted change in Energy=-2.232714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999919 0.673573 -1.115595 2 6 0 1.412743 -0.500303 -0.484078 3 6 0 0.468431 -1.268460 0.190567 4 6 0 -0.690292 -0.604767 0.879255 5 6 0 -1.158172 0.648338 0.147808 6 6 0 -0.356216 1.010781 -1.055702 7 1 0 1.685131 1.229687 -1.772416 8 1 0 2.441815 -0.857703 -0.642719 9 1 0 0.703349 -2.297640 0.504189 10 1 0 -1.539277 -1.328022 0.994645 11 1 0 -0.369940 -0.329894 1.923107 12 1 0 -1.107786 1.518078 0.861733 13 1 0 -2.232461 0.528490 -0.151580 14 1 0 -0.740380 1.849693 -1.659605 15 6 0 -0.762665 -1.751484 -1.554838 16 6 0 -1.138449 -0.575311 -2.234472 17 6 0 -0.314682 -0.513863 -3.475990 18 8 0 0.524863 -1.642976 -3.523135 19 6 0 0.280136 -2.420025 -2.370653 20 8 0 0.940605 -3.440786 -2.260977 21 8 0 -0.226945 0.266394 -4.410039 22 1 0 -1.418596 -2.268823 -0.863629 23 1 0 -2.134653 -0.125522 -2.199848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395429 0.000000 3 C 2.400006 1.391738 0.000000 4 C 2.910393 2.508455 1.502471 0.000000 5 C 2.500836 2.885873 2.514315 1.524532 0.000000 6 C 1.398713 2.395693 2.725467 2.542766 1.490951 7 H 1.100087 2.174137 3.402116 4.004898 3.479884 8 H 2.155802 1.100859 2.181131 3.491486 3.981583 9 H 3.397022 2.170330 1.101253 2.224575 3.503007 10 H 3.860960 3.403846 2.163558 1.121244 2.183661 11 H 3.480973 3.000257 2.141370 1.125970 2.174842 12 H 3.010886 3.498305 3.271042 2.163580 1.126355 13 H 3.376190 3.802169 3.262041 2.173747 1.121648 14 H 2.169757 3.397100 3.821941 3.531670 2.210101 15 C 3.029940 2.728440 2.189829 2.691656 2.968935 16 C 2.717391 3.094849 2.990541 3.145951 2.678239 17 C 2.951211 3.454811 3.824438 4.372357 3.897960 18 O 3.374659 3.365992 3.732965 4.683537 4.643118 19 C 3.415202 2.920154 2.814499 3.846920 4.222112 20 O 4.271225 3.467957 3.309384 4.534742 5.189224 21 O 3.538976 4.323145 4.899480 5.380543 4.667658 22 H 3.817118 3.359792 2.381791 2.517371 3.098492 23 H 3.411700 3.958326 3.714356 3.434637 2.657792 6 7 8 9 10 6 C 0.000000 7 H 2.174556 0.000000 8 H 3.389803 2.491181 0.000000 9 H 3.808095 4.311480 2.532011 0.000000 10 H 3.327695 4.959365 4.330273 2.492004 0.000000 11 H 3.266635 4.506939 3.842918 2.652792 1.796010 12 H 2.121028 3.849973 4.528507 4.238839 2.881689 13 H 2.137835 4.297245 4.900164 4.127472 2.289317 14 H 1.102748 2.506040 4.300048 4.895583 4.216770 15 C 2.836274 3.863473 3.449565 2.585938 2.698576 16 C 2.125342 3.382915 3.928322 3.722755 3.339826 17 C 2.860780 3.152996 3.967862 4.478847 4.706279 18 O 3.729203 3.558571 3.547979 4.084088 4.976968 19 C 3.728871 3.956298 3.177965 2.908402 3.978438 20 O 4.790708 4.754611 3.397751 3.001535 4.605721 21 O 3.438372 3.397208 4.751692 5.620441 5.785758 22 H 3.452730 4.764302 4.116167 2.524759 2.086350 23 H 2.400645 4.075541 4.889253 4.481536 3.464861 11 12 13 14 15 11 H 0.000000 12 H 2.255202 0.000000 13 H 2.917214 1.808585 0.000000 14 H 4.209947 2.569455 2.499205 0.000000 15 C 3.777732 4.080314 3.054131 3.602769 0.000000 16 C 4.235127 3.737606 2.598784 2.523801 1.409433 17 C 5.402513 4.855269 3.976943 3.011124 2.328780 18 O 5.673307 5.646668 4.866773 4.155997 2.354505 19 C 4.819505 5.280464 4.464435 4.447194 1.483218 20 O 5.376034 6.207862 5.502096 5.583594 2.500700 21 O 6.362763 5.489460 4.714368 3.214862 3.537089 22 H 3.553171 4.173020 2.999058 4.249203 1.084276 23 H 4.489403 3.623417 2.152371 2.477364 2.223092 16 17 18 19 20 16 C 0.000000 17 C 1.491219 0.000000 18 O 2.359485 1.407819 0.000000 19 C 2.331073 2.282330 1.411351 0.000000 20 O 3.540355 3.408647 2.235621 1.220737 0.000000 21 O 2.504476 1.220225 2.235511 3.410730 4.441264 22 H 2.196742 3.335106 3.352862 2.275889 2.981930 23 H 1.093586 2.256466 3.335682 3.335435 4.522380 21 22 23 21 O 0.000000 22 H 4.519334 0.000000 23 H 2.945826 2.625253 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 0.844526 -0.750654 1.449238 2 6 0 0.912433 0.643000 1.467672 3 6 0 1.376724 1.308338 0.336878 4 6 0 2.430817 0.678233 -0.528729 5 6 0 2.310088 -0.840802 -0.575159 6 6 0 1.229985 -1.412558 0.278896 7 1 0 0.354477 -1.300656 2.266269 8 1 0 0.477997 1.186868 2.320527 9 1 0 1.236149 2.395200 0.228585 10 1 0 2.387588 1.104048 -1.565070 11 1 0 3.440237 0.959980 -0.117028 12 1 0 3.285129 -1.287023 -0.230404 13 1 0 2.151629 -1.172002 -1.635013 14 1 0 1.055509 -2.496794 0.178677 15 6 0 -0.216198 0.655124 -1.016363 16 6 0 -0.332672 -0.749392 -0.999929 17 6 0 -1.565279 -1.069913 -0.224249 18 8 0 -2.163390 0.132001 0.199565 19 6 0 -1.370847 1.203769 -0.264226 20 8 0 -1.757869 2.323881 0.028625 21 8 0 -2.133822 -2.100925 0.096254 22 1 0 0.315621 1.194144 -1.792429 23 1 0 0.018842 -1.414279 -1.793838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2512808 0.8563327 0.6521454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4499397681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495328638775E-01 A.U. after 14 cycles Convg = 0.7922D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006301639 0.001577029 0.000592449 2 6 0.001634644 0.001710852 0.000776609 3 6 -0.009479793 0.004129701 0.000603824 4 6 0.009544506 -0.000134928 -0.005668697 5 6 -0.001358250 0.001712913 0.003808679 6 6 0.003745204 -0.002197421 -0.001202773 7 1 0.000345995 -0.000090390 0.000281334 8 1 -0.000604096 -0.002610126 0.000268731 9 1 0.000750372 0.000575828 0.000827568 10 1 -0.000152019 0.000038996 0.000194377 11 1 0.001031069 -0.000179024 -0.001136209 12 1 -0.000679375 0.000133374 -0.000390143 13 1 -0.001594986 0.000808086 0.001686184 14 1 0.000181829 -0.000000677 0.000270564 15 6 0.000345770 0.001234076 -0.001818631 16 6 0.003749610 0.001032915 0.000400601 17 6 -0.000165229 0.000359457 0.000792631 18 8 0.000445971 -0.000138363 0.000199147 19 6 0.000142214 -0.000657873 -0.000113785 20 8 -0.000391827 -0.000156975 -0.000407680 21 8 0.000000296 -0.000162418 -0.000209311 22 1 -0.001633631 -0.008637075 0.001367714 23 1 0.000443364 0.001652042 -0.001123183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009544506 RMS 0.002532747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013988260 RMS 0.002588299 Search for a saddle point. Step number 19 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.63692 -0.00962 0.00426 0.00688 0.00853 Eigenvalues --- 0.01008 0.01391 0.01512 0.01864 0.02379 Eigenvalues --- 0.02765 0.02957 0.03720 0.04436 0.04561 Eigenvalues --- 0.04871 0.05053 0.05526 0.05730 0.05945 Eigenvalues --- 0.06228 0.06734 0.07328 0.08875 0.09114 Eigenvalues --- 0.09165 0.10944 0.11183 0.11723 0.12204 Eigenvalues --- 0.14858 0.16034 0.18152 0.18723 0.20838 Eigenvalues --- 0.21718 0.22934 0.26665 0.27279 0.28241 Eigenvalues --- 0.29536 0.30314 0.31284 0.32433 0.32659 Eigenvalues --- 0.34673 0.35079 0.35524 0.35667 0.35840 Eigenvalues --- 0.36200 0.37806 0.40036 0.45958 0.51642 Eigenvalues --- 0.56080 0.71089 0.75886 0.88727 1.08052 Eigenvalues --- 1.21086 1.22165 3.443551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61336 -0.25022 -0.20364 0.19848 0.17906 R4 R1 D24 D26 D21 1 -0.16521 0.16308 0.16270 0.15937 -0.14987 RFO step: Lambda0=1.449404411D-05 Lambda=-1.08742726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03094196 RMS(Int)= 0.00059284 Iteration 2 RMS(Cart)= 0.00132833 RMS(Int)= 0.00010759 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00010758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63698 0.00182 0.00000 0.00124 0.00137 2.63835 R2 2.64318 -0.00292 0.00000 -0.00649 -0.00643 2.63676 R3 2.07886 0.00000 0.00000 0.00042 0.00042 2.07928 R4 2.63000 -0.00182 0.00000 -0.00093 -0.00087 2.62913 R5 2.08032 0.00024 0.00000 0.00084 0.00084 2.08116 R6 2.83926 -0.00703 0.00000 -0.04641 -0.04650 2.79276 R7 2.08107 -0.00014 0.00000 0.00167 0.00167 2.08274 R8 4.50093 0.00038 0.00000 0.08790 0.08790 4.58884 R9 2.88095 -0.00088 0.00000 0.00630 0.00617 2.88712 R10 2.11885 0.00011 0.00000 0.00371 0.00371 2.12255 R11 2.12777 -0.00080 0.00000 -0.00008 -0.00008 2.12770 R12 2.81749 0.00069 0.00000 -0.00041 -0.00042 2.81707 R13 2.12850 -0.00017 0.00000 -0.00042 -0.00042 2.12808 R14 2.11961 0.00099 0.00000 0.01216 0.01216 2.13177 R15 2.08389 -0.00021 0.00000 0.00153 0.00153 2.08542 R16 2.66344 0.00201 0.00000 -0.00157 -0.00156 2.66188 R17 2.80288 0.00091 0.00000 0.00150 0.00150 2.80438 R18 2.04898 0.00573 0.00000 0.00553 0.00553 2.05451 R19 2.81800 -0.00037 0.00000 0.00101 0.00102 2.81901 R20 2.06658 0.00024 0.00000 0.00175 0.00175 2.06833 R21 2.66039 -0.00048 0.00000 0.00086 0.00086 2.66125 R22 2.30589 0.00006 0.00000 0.00030 0.00030 2.30619 R23 2.66707 -0.00067 0.00000 0.00062 0.00062 2.66768 R24 2.30686 -0.00012 0.00000 -0.00012 -0.00012 2.30674 A1 2.06039 0.00206 0.00000 -0.00110 -0.00129 2.05910 A2 2.10737 -0.00147 0.00000 -0.00316 -0.00309 2.10428 A3 2.10320 -0.00038 0.00000 0.00431 0.00441 2.10761 A4 2.07482 -0.00086 0.00000 -0.00311 -0.00331 2.07151 A5 2.07652 0.00318 0.00000 0.02334 0.02342 2.09994 A6 2.12343 -0.00235 0.00000 -0.02091 -0.02081 2.10262 A7 2.09631 -0.00323 0.00000 0.01125 0.01108 2.10740 A8 2.10497 0.00217 0.00000 -0.00853 -0.00852 2.09645 A9 2.15896 -0.00462 0.00000 -0.00476 -0.00497 2.15399 A10 2.03398 0.00042 0.00000 0.00063 0.00072 2.03470 A11 1.34631 0.00839 0.00000 0.00865 0.00879 1.35510 A12 1.47318 -0.00155 0.00000 -0.01208 -0.01218 1.46100 A13 1.96044 0.00635 0.00000 0.01433 0.01390 1.97433 A14 1.92429 -0.00118 0.00000 0.00515 0.00535 1.92964 A15 1.88952 -0.00322 0.00000 -0.00473 -0.00463 1.88489 A16 1.92538 -0.00238 0.00000 -0.01155 -0.01141 1.91397 A17 1.90864 -0.00112 0.00000 -0.00165 -0.00161 1.90703 A18 1.85198 0.00123 0.00000 -0.00244 -0.00254 1.84944 A19 2.00647 -0.00422 0.00000 -0.01337 -0.01372 1.99275 A20 1.89321 0.00184 0.00000 0.00241 0.00229 1.89550 A21 1.91153 0.00049 0.00000 0.00637 0.00663 1.91816 A22 1.87535 0.00111 0.00000 -0.00487 -0.00477 1.87058 A23 1.90254 0.00226 0.00000 0.01441 0.01453 1.91707 A24 1.86976 -0.00134 0.00000 -0.00495 -0.00498 1.86479 A25 2.09147 -0.00114 0.00000 0.00021 0.00002 2.09150 A26 2.09176 0.00031 0.00000 0.00027 0.00042 2.09218 A27 2.02596 0.00044 0.00000 0.00280 0.00281 2.02877 A28 1.87378 -0.00150 0.00000 0.00251 0.00250 1.87628 A29 2.14631 0.00858 0.00000 0.02285 0.02270 2.16902 A30 2.16626 -0.00626 0.00000 -0.03209 -0.03200 2.13426 A31 1.86352 0.00026 0.00000 -0.00195 -0.00196 1.86156 A32 2.17832 0.00169 0.00000 -0.00018 -0.00016 2.17816 A33 2.10904 -0.00189 0.00000 -0.00036 -0.00040 2.10864 A34 1.90103 0.00042 0.00000 0.00136 0.00136 1.90239 A35 2.35092 0.00000 0.00000 -0.00087 -0.00087 2.35005 A36 2.03123 -0.00042 0.00000 -0.00049 -0.00049 2.03074 A37 1.88686 -0.00016 0.00000 -0.00038 -0.00039 1.88646 A38 1.89958 0.00099 0.00000 -0.00153 -0.00154 1.89804 A39 2.35727 -0.00032 0.00000 0.00060 0.00060 2.35788 A40 2.02631 -0.00067 0.00000 0.00092 0.00093 2.02724 A41 1.16198 -0.01399 0.00000 -0.01671 -0.01671 1.14527 D1 -0.01702 0.00217 0.00000 0.01323 0.01328 -0.00374 D2 2.98794 0.00176 0.00000 0.00613 0.00600 2.99394 D3 -2.99202 0.00079 0.00000 0.01243 0.01261 -2.97941 D4 0.01294 0.00038 0.00000 0.00533 0.00533 0.01827 D5 0.56979 0.00009 0.00000 -0.00205 -0.00185 0.56795 D6 -2.99115 -0.00087 0.00000 0.00747 0.00768 -2.98347 D7 -2.73798 0.00136 0.00000 -0.00200 -0.00192 -2.73990 D8 -0.01574 0.00040 0.00000 0.00752 0.00761 -0.00813 D9 -0.57763 -0.00131 0.00000 0.00873 0.00867 -0.56896 D10 2.90283 0.00081 0.00000 -0.00290 -0.00292 2.89991 D11 1.07069 0.00485 0.00000 0.02549 0.02537 1.09606 D12 2.70442 -0.00134 0.00000 0.01238 0.01234 2.71677 D13 -0.09830 0.00078 0.00000 0.00075 0.00076 -0.09754 D14 -1.93045 0.00482 0.00000 0.02914 0.02905 -1.90139 D15 0.58179 0.00046 0.00000 -0.04262 -0.04278 0.53902 D16 2.73686 0.00104 0.00000 -0.04358 -0.04361 2.69325 D17 -1.52746 0.00004 0.00000 -0.04639 -0.04638 -1.57384 D18 -2.88532 -0.00121 0.00000 -0.03330 -0.03343 -2.91875 D19 -0.73026 -0.00063 0.00000 -0.03425 -0.03425 -0.76451 D20 1.28861 -0.00163 0.00000 -0.03707 -0.03703 1.25158 D21 -1.54227 0.00157 0.00000 -0.04278 -0.04296 -1.58523 D22 0.61279 0.00215 0.00000 -0.04374 -0.04379 0.56901 D23 2.63166 0.00115 0.00000 -0.04655 -0.04656 2.58510 D24 0.05441 0.00290 0.00000 -0.05954 -0.05942 -0.00501 D25 2.11023 0.00389 0.00000 -0.04094 -0.04102 2.06921 D26 -2.09825 0.00283 0.00000 -0.03853 -0.03858 -2.13683 D27 -0.04597 0.00085 0.00000 0.05303 0.05305 0.00709 D28 -2.14528 0.00085 0.00000 0.06632 0.06642 -2.07885 D29 2.10267 0.00115 0.00000 0.06737 0.06741 2.17008 D30 -2.20043 -0.00040 0.00000 0.04463 0.04466 -2.15576 D31 1.98345 -0.00040 0.00000 0.05792 0.05803 2.04148 D32 -0.05179 -0.00011 0.00000 0.05897 0.05902 0.00723 D33 2.05225 0.00014 0.00000 0.05520 0.05513 2.10738 D34 -0.04706 0.00014 0.00000 0.06850 0.06849 0.02144 D35 -2.08230 0.00044 0.00000 0.06954 0.06948 -2.01282 D36 -0.51324 -0.00125 0.00000 -0.03541 -0.03519 -0.54843 D37 3.03245 -0.00031 0.00000 -0.04402 -0.04385 2.98859 D38 1.59588 -0.00081 0.00000 -0.04450 -0.04438 1.55150 D39 -1.14162 0.00013 0.00000 -0.05311 -0.05304 -1.19467 D40 -2.66667 -0.00063 0.00000 -0.04549 -0.04534 -2.71201 D41 0.87902 0.00031 0.00000 -0.05410 -0.05400 0.82501 D42 -0.00571 0.00038 0.00000 0.00552 0.00553 -0.00019 D43 2.60355 -0.00020 0.00000 0.00078 0.00072 2.60427 D44 -2.70396 0.00076 0.00000 0.02956 0.02975 -2.67421 D45 -0.09469 0.00018 0.00000 0.02481 0.02494 -0.06975 D46 0.00411 -0.00063 0.00000 -0.00934 -0.00936 -0.00525 D47 3.13902 -0.00127 0.00000 -0.01062 -0.01072 3.12830 D48 2.69602 0.00371 0.00000 -0.01612 -0.01588 2.68013 D49 -0.45226 0.00307 0.00000 -0.01740 -0.01725 -0.46950 D50 -1.95781 0.00508 0.00000 0.02627 0.02622 -1.93158 D51 1.70110 0.00340 0.00000 0.04225 0.04229 1.74339 D52 0.00553 0.00000 0.00000 0.00004 0.00006 0.00558 D53 3.14088 0.00005 0.00000 0.00171 0.00169 -3.14062 D54 -2.62930 -0.00073 0.00000 0.00446 0.00451 -2.62479 D55 0.50605 -0.00069 0.00000 0.00613 0.00615 0.51219 D56 -0.00296 -0.00039 0.00000 -0.00589 -0.00592 -0.00889 D57 -3.13960 -0.00043 0.00000 -0.00722 -0.00722 3.13636 D58 -0.00060 0.00062 0.00000 0.00934 0.00935 0.00875 D59 -3.13694 0.00113 0.00000 0.01035 0.01042 -3.12652 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.128545 0.001800 NO RMS Displacement 0.031321 0.001200 NO Predicted change in Energy=-1.949641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997563 0.673161 -1.126897 2 6 0 1.415640 -0.485675 -0.469969 3 6 0 0.469467 -1.246681 0.209204 4 6 0 -0.692534 -0.604126 0.858023 5 6 0 -1.153642 0.664478 0.142349 6 6 0 -0.356437 1.005392 -1.070299 7 1 0 1.682281 1.214605 -1.796729 8 1 0 2.442715 -0.860261 -0.602882 9 1 0 0.715377 -2.269174 0.538962 10 1 0 -1.549323 -1.326107 0.937061 11 1 0 -0.403452 -0.349572 1.916017 12 1 0 -1.062942 1.531971 0.854674 13 1 0 -2.245094 0.577125 -0.129081 14 1 0 -0.747983 1.824925 -1.697113 15 6 0 -0.758640 -1.775695 -1.554585 16 6 0 -1.133569 -0.583544 -2.204486 17 6 0 -0.319434 -0.502181 -3.451846 18 8 0 0.512882 -1.635425 -3.530809 19 6 0 0.278955 -2.431432 -2.388671 20 8 0 0.942121 -3.452354 -2.299373 21 8 0 -0.233797 0.297854 -4.369425 22 1 0 -1.404817 -2.336846 -0.884085 23 1 0 -2.128859 -0.130984 -2.154011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.397883 1.391276 0.000000 4 C 2.903067 2.494392 1.477867 0.000000 5 C 2.497748 2.880798 2.508283 1.527798 0.000000 6 C 1.395312 2.392474 2.718653 2.534154 1.490729 7 H 1.100307 2.173095 3.398914 3.999405 3.479241 8 H 2.171276 1.101301 2.168527 3.468377 3.976680 9 H 3.392941 2.165451 1.102137 2.203724 3.500979 10 H 3.839742 3.387781 2.147463 1.123205 2.179578 11 H 3.502591 3.003422 2.116602 1.125929 2.176461 12 H 2.984939 3.459616 3.238181 2.167977 1.126134 13 H 3.394066 3.827104 3.287788 2.186361 1.128083 14 H 2.167635 3.395000 3.814577 3.525917 2.212423 15 C 3.043692 2.751006 2.213380 2.682838 2.998342 16 C 2.698561 3.084898 2.972435 3.094172 2.658119 17 C 2.919126 3.449977 3.818367 4.327190 3.869784 18 O 3.367979 3.391997 3.760413 4.666740 4.643161 19 C 3.427385 2.959635 2.861622 3.850177 4.247712 20 O 4.289248 3.517403 3.373626 4.555618 5.225183 21 O 3.488710 4.305847 4.883033 5.324493 4.619159 22 H 3.858825 3.399015 2.428308 2.558243 3.181918 23 H 3.387643 3.940212 3.685222 3.370348 2.618602 6 7 8 9 10 6 C 0.000000 7 H 2.174360 0.000000 8 H 3.396232 2.511693 0.000000 9 H 3.802800 4.304309 2.504504 0.000000 10 H 3.299751 4.936809 4.304045 2.485302 0.000000 11 H 3.279667 4.536674 3.834882 2.613988 1.795828 12 H 2.117063 3.829740 4.487413 4.208420 2.900339 13 H 2.153214 4.314128 4.926066 4.160780 2.289771 14 H 1.103558 2.507707 4.311395 4.889081 4.184498 15 C 2.851446 3.867638 3.463009 2.607525 2.652472 16 C 2.101198 3.365801 3.928296 3.713012 3.254776 17 C 2.818849 3.113459 3.984254 4.485493 4.631845 18 O 3.712646 3.535138 3.591363 4.123795 4.930541 19 C 3.735450 3.951368 3.215505 2.964427 3.952826 20 O 4.802955 4.751947 3.442210 3.083419 4.604641 21 O 3.376372 3.336248 4.763590 5.619861 5.703214 22 H 3.507753 4.793318 4.130724 2.554382 2.087833 23 H 2.367966 4.057468 4.882328 4.462470 3.364358 11 12 13 14 15 11 H 0.000000 12 H 2.258668 0.000000 13 H 2.903935 1.810246 0.000000 14 H 4.231058 2.587787 2.501414 0.000000 15 C 3.768960 4.103387 3.126878 3.603456 0.000000 16 C 4.191224 3.720061 2.624871 2.491351 1.408605 17 C 5.370689 4.820445 3.989215 2.945872 2.326874 18 O 5.671067 5.634544 4.906482 4.114152 2.354126 19 C 4.830130 5.294199 4.530782 4.432768 1.484013 20 O 5.404381 6.229911 5.577205 5.573944 2.501696 21 O 6.320975 5.431550 4.701471 3.120510 3.535307 22 H 3.576669 4.255339 3.125272 4.291012 1.087200 23 H 4.426052 3.599136 2.148318 2.437448 2.223035 16 17 18 19 20 16 C 0.000000 17 C 1.491758 0.000000 18 O 2.361438 1.408271 0.000000 19 C 2.333203 2.282635 1.411676 0.000000 20 O 3.542254 3.409287 2.236496 1.220674 0.000000 21 O 2.504678 1.220386 2.235704 3.411056 4.442067 22 H 2.211583 3.337282 3.342860 2.260047 2.958972 23 H 1.094514 2.257472 3.337321 3.338367 4.525875 21 22 23 21 O 0.000000 22 H 4.523331 0.000000 23 H 2.946730 2.646275 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 0.850290 -0.745133 1.440500 2 6 0 0.920942 0.648772 1.476259 3 6 0 1.377152 1.323550 0.348342 4 6 0 2.396252 0.717593 -0.533894 5 6 0 2.322577 -0.807841 -0.576226 6 6 0 1.239321 -1.390360 0.266092 7 1 0 0.355060 -1.301261 2.250527 8 1 0 0.495715 1.205351 2.326121 9 1 0 1.232038 2.412426 0.258916 10 1 0 2.311232 1.129121 -1.575531 11 1 0 3.410947 1.030246 -0.159252 12 1 0 3.298072 -1.225250 -0.198923 13 1 0 2.208144 -1.157342 -1.642681 14 1 0 1.057105 -2.472244 0.147072 15 6 0 -0.242591 0.680864 -1.016370 16 6 0 -0.300209 -0.726472 -1.000450 17 6 0 -1.520558 -1.095803 -0.226057 18 8 0 -2.168720 0.080759 0.196810 19 6 0 -1.415688 1.184176 -0.259525 20 8 0 -1.841234 2.287746 0.042287 21 8 0 -2.046214 -2.149274 0.095230 22 1 0 0.239555 1.265138 -1.796219 23 1 0 0.076550 -1.376113 -1.796678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497384 0.8589377 0.6534344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6279416958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501227724607E-01 A.U. after 15 cycles Convg = 0.4597D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231025 -0.000273027 0.001080558 2 6 0.001913811 -0.000234416 0.000422450 3 6 0.001911240 -0.005062072 -0.007751516 4 6 -0.006620752 0.007374280 0.002357339 5 6 -0.002355871 0.001607634 0.004638084 6 6 -0.001630987 -0.000810194 -0.002205723 7 1 0.000170053 0.000155479 0.000308653 8 1 -0.000494475 -0.000289497 -0.000894920 9 1 0.000779536 0.000121225 0.000537430 10 1 0.000033405 0.000071506 0.000769144 11 1 0.000348424 0.000753442 0.000131009 12 1 -0.000911660 -0.000065915 0.000103306 13 1 0.003337717 0.000570883 0.001964581 14 1 0.000627394 0.000700859 0.001014305 15 6 0.001331718 -0.000846928 -0.000026373 16 6 0.001675247 -0.000462830 -0.001607466 17 6 0.000414140 -0.000445956 -0.000410814 18 8 0.000280712 0.000499740 0.000290825 19 6 0.000453642 0.001108616 0.000204933 20 8 -0.000654919 0.000047068 -0.000573239 21 8 -0.000122575 -0.000285987 -0.000077649 22 1 -0.000225713 -0.004827127 0.001500146 23 1 -0.000029062 0.000593215 -0.001775065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007751516 RMS 0.002078973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011284738 RMS 0.002452348 Search for a saddle point. Step number 20 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.63600 -0.00831 0.00433 0.00686 0.00848 Eigenvalues --- 0.01005 0.01392 0.01511 0.01862 0.02407 Eigenvalues --- 0.02760 0.02943 0.03748 0.04455 0.04560 Eigenvalues --- 0.04872 0.05048 0.05541 0.05857 0.05933 Eigenvalues --- 0.06246 0.06725 0.07469 0.08906 0.09096 Eigenvalues --- 0.09165 0.10938 0.11171 0.11749 0.12210 Eigenvalues --- 0.14933 0.16036 0.18239 0.18671 0.20901 Eigenvalues --- 0.21708 0.22957 0.26656 0.27872 0.28254 Eigenvalues --- 0.29764 0.30314 0.31271 0.32429 0.32660 Eigenvalues --- 0.34674 0.35107 0.35551 0.35723 0.35837 Eigenvalues --- 0.36199 0.37786 0.40022 0.45955 0.51689 Eigenvalues --- 0.56049 0.71108 0.75866 0.88639 1.08254 Eigenvalues --- 1.21086 1.22166 3.431741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61063 -0.25037 -0.20464 0.20227 0.18934 R4 R1 D24 D26 D21 1 -0.16549 0.16285 0.15585 0.15479 -0.15409 RFO step: Lambda0=4.071409445D-05 Lambda=-8.77602432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03932805 RMS(Int)= 0.00065382 Iteration 2 RMS(Cart)= 0.00098652 RMS(Int)= 0.00012418 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00012418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 0.00099 0.00000 0.00211 0.00219 2.64054 R2 2.63676 0.00196 0.00000 0.00422 0.00438 2.64114 R3 2.07928 -0.00001 0.00000 -0.00062 -0.00062 2.07865 R4 2.62913 -0.00020 0.00000 -0.00261 -0.00269 2.62644 R5 2.08116 -0.00025 0.00000 0.00033 0.00033 2.08149 R6 2.79276 0.01128 0.00000 0.03764 0.03757 2.83033 R7 2.08274 0.00022 0.00000 -0.00036 -0.00036 2.08237 R8 4.58884 0.00078 0.00000 0.04749 0.04749 4.63633 R9 2.88712 -0.00237 0.00000 -0.01187 -0.01195 2.87517 R10 2.12255 -0.00002 0.00000 -0.00188 -0.00188 2.12067 R11 2.12770 0.00038 0.00000 -0.00010 -0.00010 2.12759 R12 2.81707 0.00165 0.00000 0.00345 0.00344 2.82051 R13 2.12808 -0.00006 0.00000 0.00077 0.00077 2.12885 R14 2.13177 -0.00375 0.00000 -0.01287 -0.01287 2.11890 R15 2.08542 -0.00028 0.00000 -0.00110 -0.00110 2.08432 R16 2.66188 0.00221 0.00000 -0.00145 -0.00144 2.66044 R17 2.80438 0.00052 0.00000 0.00149 0.00150 2.80588 R18 2.05451 0.00455 0.00000 -0.00604 -0.00604 2.04847 R19 2.81901 0.00022 0.00000 0.00181 0.00180 2.82081 R20 2.06833 0.00019 0.00000 -0.00191 -0.00191 2.06642 R21 2.66125 -0.00162 0.00000 -0.00331 -0.00333 2.65792 R22 2.30619 -0.00014 0.00000 0.00004 0.00004 2.30623 R23 2.66768 -0.00063 0.00000 -0.00048 -0.00048 2.66720 R24 2.30674 -0.00044 0.00000 -0.00029 -0.00029 2.30645 A1 2.05910 0.00280 0.00000 -0.00181 -0.00181 2.05729 A2 2.10428 -0.00163 0.00000 0.00430 0.00434 2.10862 A3 2.10761 -0.00086 0.00000 -0.00172 -0.00175 2.10586 A4 2.07151 -0.00042 0.00000 0.00038 0.00013 2.07164 A5 2.09994 0.00058 0.00000 -0.00070 -0.00058 2.09936 A6 2.10262 -0.00008 0.00000 -0.00041 -0.00028 2.10234 A7 2.10740 -0.00460 0.00000 0.00837 0.00820 2.11559 A8 2.09645 0.00306 0.00000 0.00765 0.00764 2.10408 A9 2.15399 -0.00393 0.00000 -0.02117 -0.02134 2.13265 A10 2.03470 0.00071 0.00000 -0.01225 -0.01213 2.02257 A11 1.35510 0.01081 0.00000 0.01713 0.01738 1.37249 A12 1.46100 -0.00393 0.00000 -0.01198 -0.01196 1.44904 A13 1.97433 0.00363 0.00000 -0.00569 -0.00626 1.96807 A14 1.92964 -0.00059 0.00000 -0.01133 -0.01123 1.91841 A15 1.88489 -0.00139 0.00000 0.00527 0.00554 1.89044 A16 1.91397 -0.00052 0.00000 0.00662 0.00678 1.92075 A17 1.90703 -0.00191 0.00000 0.00449 0.00459 1.91162 A18 1.84944 0.00054 0.00000 0.00125 0.00116 1.85060 A19 1.99275 -0.00184 0.00000 0.00358 0.00307 1.99582 A20 1.89550 0.00057 0.00000 -0.00100 -0.00075 1.89475 A21 1.91816 0.00014 0.00000 0.00141 0.00146 1.91962 A22 1.87058 0.00101 0.00000 -0.00537 -0.00531 1.86526 A23 1.91707 0.00094 0.00000 -0.00609 -0.00584 1.91123 A24 1.86479 -0.00075 0.00000 0.00776 0.00768 1.87247 A25 2.09150 -0.00061 0.00000 -0.00016 -0.00034 2.09115 A26 2.09218 0.00018 0.00000 0.00301 0.00301 2.09520 A27 2.02877 -0.00013 0.00000 -0.00514 -0.00497 2.02380 A28 1.87628 -0.00259 0.00000 -0.00329 -0.00333 1.87294 A29 2.16902 0.00533 0.00000 -0.00362 -0.00371 2.16531 A30 2.13426 -0.00279 0.00000 -0.00251 -0.00261 2.13165 A31 1.86156 0.00084 0.00000 0.00177 0.00179 1.86335 A32 2.17816 0.00112 0.00000 0.00414 0.00413 2.18229 A33 2.10864 -0.00214 0.00000 -0.00739 -0.00739 2.10126 A34 1.90239 0.00015 0.00000 0.00000 -0.00001 1.90238 A35 2.35005 0.00005 0.00000 -0.00167 -0.00166 2.34838 A36 2.03074 -0.00020 0.00000 0.00168 0.00168 2.03242 A37 1.88646 -0.00026 0.00000 -0.00094 -0.00094 1.88552 A38 1.89804 0.00186 0.00000 0.00248 0.00250 1.90054 A39 2.35788 -0.00068 0.00000 -0.00003 -0.00004 2.35783 A40 2.02724 -0.00118 0.00000 -0.00242 -0.00243 2.02481 A41 1.14527 -0.00057 0.00000 -0.01152 -0.01152 1.13375 D1 -0.00374 0.00289 0.00000 0.01343 0.01336 0.00961 D2 2.99394 0.00348 0.00000 0.00767 0.00767 3.00162 D3 -2.97941 0.00085 0.00000 0.00841 0.00823 -2.97118 D4 0.01827 0.00144 0.00000 0.00265 0.00254 0.02082 D5 0.56795 0.00040 0.00000 0.00346 0.00321 0.57116 D6 -2.98347 -0.00119 0.00000 -0.00403 -0.00426 -2.98773 D7 -2.73990 0.00236 0.00000 0.00909 0.00894 -2.73096 D8 -0.00813 0.00078 0.00000 0.00160 0.00147 -0.00667 D9 -0.56896 -0.00100 0.00000 0.01255 0.01272 -0.55624 D10 2.89991 0.00185 0.00000 0.00138 0.00137 2.90129 D11 1.09606 0.00787 0.00000 0.02802 0.02798 1.12404 D12 2.71677 -0.00165 0.00000 0.01834 0.01844 2.73520 D13 -0.09754 0.00120 0.00000 0.00717 0.00709 -0.09045 D14 -1.90139 0.00723 0.00000 0.03381 0.03370 -1.86770 D15 0.53902 0.00000 0.00000 -0.05143 -0.05145 0.48757 D16 2.69325 0.00153 0.00000 -0.05552 -0.05553 2.63772 D17 -1.57384 0.00106 0.00000 -0.05712 -0.05708 -1.63092 D18 -2.91875 -0.00228 0.00000 -0.03722 -0.03724 -2.95599 D19 -0.76451 -0.00075 0.00000 -0.04130 -0.04133 -0.80584 D20 1.25158 -0.00122 0.00000 -0.04290 -0.04287 1.20871 D21 -1.58523 -0.00099 0.00000 -0.03727 -0.03740 -1.62263 D22 0.56901 0.00054 0.00000 -0.04135 -0.04148 0.52753 D23 2.58510 0.00007 0.00000 -0.04295 -0.04303 2.54207 D24 -0.00501 0.00504 0.00000 -0.04657 -0.04623 -0.05124 D25 2.06921 0.00589 0.00000 -0.02806 -0.02822 2.04099 D26 -2.13683 0.00518 0.00000 -0.04147 -0.04165 -2.17848 D27 0.00709 0.00111 0.00000 0.06299 0.06284 0.06992 D28 -2.07885 0.00061 0.00000 0.06822 0.06815 -2.01071 D29 2.17008 0.00110 0.00000 0.05869 0.05853 2.22861 D30 -2.15576 -0.00034 0.00000 0.07684 0.07684 -2.07893 D31 2.04148 -0.00084 0.00000 0.08207 0.08215 2.12363 D32 0.00723 -0.00034 0.00000 0.07254 0.07253 0.07976 D33 2.10738 0.00039 0.00000 0.06909 0.06897 2.17634 D34 0.02144 -0.00012 0.00000 0.07432 0.07428 0.09571 D35 -2.01282 0.00038 0.00000 0.06479 0.06466 -1.94816 D36 -0.54843 -0.00097 0.00000 -0.04325 -0.04341 -0.59184 D37 2.98859 0.00048 0.00000 -0.03784 -0.03800 2.95059 D38 1.55150 -0.00069 0.00000 -0.04605 -0.04618 1.50532 D39 -1.19467 0.00076 0.00000 -0.04063 -0.04078 -1.23544 D40 -2.71201 -0.00053 0.00000 -0.04298 -0.04301 -2.75502 D41 0.82501 0.00092 0.00000 -0.03756 -0.03761 0.78741 D42 -0.00019 -0.00016 0.00000 0.00598 0.00598 0.00579 D43 2.60427 -0.00120 0.00000 0.00078 0.00077 2.60504 D44 -2.67421 0.00111 0.00000 0.02641 0.02639 -2.64782 D45 -0.06975 0.00007 0.00000 0.02120 0.02118 -0.04857 D46 -0.00525 0.00012 0.00000 -0.00374 -0.00374 -0.00899 D47 3.12830 -0.00007 0.00000 0.00141 0.00141 3.12971 D48 2.68013 0.00154 0.00000 -0.02402 -0.02402 2.65611 D49 -0.46950 0.00135 0.00000 -0.01887 -0.01887 -0.48837 D50 -1.93158 -0.00374 0.00000 -0.02330 -0.02329 -1.95488 D51 1.74339 -0.00282 0.00000 0.00026 0.00025 1.74364 D52 0.00558 0.00015 0.00000 -0.00635 -0.00637 -0.00078 D53 -3.14062 -0.00008 0.00000 -0.00290 -0.00290 3.13967 D54 -2.62479 -0.00003 0.00000 -0.00554 -0.00556 -2.63035 D55 0.51219 -0.00026 0.00000 -0.00208 -0.00209 0.51010 D56 -0.00889 -0.00007 0.00000 0.00404 0.00404 -0.00485 D57 3.13636 0.00012 0.00000 0.00131 0.00129 3.13765 D58 0.00875 -0.00002 0.00000 -0.00029 -0.00029 0.00846 D59 -3.12652 0.00013 0.00000 -0.00435 -0.00434 -3.13086 Item Value Threshold Converged? Maximum Force 0.011285 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.157606 0.001800 NO RMS Displacement 0.039368 0.001200 NO Predicted change in Energy=-1.217463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997715 0.652314 -1.142448 2 6 0 1.411707 -0.501047 -0.470990 3 6 0 0.464688 -1.246523 0.221184 4 6 0 -0.719146 -0.592407 0.864546 5 6 0 -1.134800 0.692503 0.163741 6 6 0 -0.353826 1.000865 -1.070234 7 1 0 1.676955 1.179297 -1.828648 8 1 0 2.434641 -0.886142 -0.607230 9 1 0 0.698577 -2.265949 0.568095 10 1 0 -1.581692 -1.309584 0.896513 11 1 0 -0.460420 -0.369237 1.937321 12 1 0 -0.979541 1.554052 0.872768 13 1 0 -2.227829 0.657660 -0.083901 14 1 0 -0.748442 1.815668 -1.700258 15 6 0 -0.749508 -1.791373 -1.559805 16 6 0 -1.155899 -0.610441 -2.209627 17 6 0 -0.338822 -0.500798 -3.454034 18 8 0 0.532716 -1.602255 -3.528069 19 6 0 0.317339 -2.407162 -2.388839 20 8 0 1.013083 -3.406009 -2.299841 21 8 0 -0.276889 0.303859 -4.369502 22 1 0 -1.390807 -2.380818 -0.914548 23 1 0 -2.163323 -0.187017 -2.170165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397313 0.000000 3 C 2.397747 1.389850 0.000000 4 C 2.919754 2.516453 1.497747 0.000000 5 C 2.501073 2.883078 2.514256 1.521476 0.000000 6 C 1.397629 2.394147 2.718176 2.532853 1.492548 7 H 1.099977 2.176499 3.399413 4.016656 3.480308 8 H 2.172110 1.101478 2.167223 3.492674 3.978369 9 H 3.395835 2.168670 1.101943 2.213270 3.503885 10 H 3.828805 3.388840 2.155857 1.122208 2.178307 11 H 3.557344 3.053227 2.137892 1.125874 2.174319 12 H 2.963742 3.427416 3.217698 2.162212 1.126540 13 H 3.394802 3.839096 3.311894 2.176773 1.121273 14 H 2.171085 3.397721 3.813219 3.518224 2.210263 15 C 3.032917 2.742501 2.223299 2.704795 3.047737 16 C 2.715047 3.102810 2.989941 3.105095 2.707580 17 C 2.908510 3.458743 3.835226 4.336262 3.891766 18 O 3.315192 3.366157 3.766706 4.677822 4.655748 19 C 3.372951 2.917030 2.860248 3.866801 4.269930 20 O 4.220164 3.455778 3.364473 4.574966 5.242179 21 O 3.487107 4.324075 4.901839 5.328615 4.630049 22 H 3.867411 3.403581 2.453441 2.610501 3.267040 23 H 3.428242 3.970724 3.707769 3.385182 2.697876 6 7 8 9 10 6 C 0.000000 7 H 2.175110 0.000000 8 H 3.398635 2.516345 0.000000 9 H 3.803123 4.309445 2.509815 0.000000 10 H 3.273213 4.923395 4.309464 2.494418 0.000000 11 H 3.306649 4.598788 3.888869 2.610665 1.795769 12 H 2.114897 3.807238 4.449897 4.183457 2.926357 13 H 2.145350 4.308547 4.939212 4.187653 2.291016 14 H 1.102975 2.510777 4.315843 4.888648 4.147858 15 C 2.862314 3.845112 3.444655 2.617275 2.637831 16 C 2.130222 3.372443 3.941531 3.727671 3.212197 17 C 2.817396 3.086739 3.993104 4.513255 4.596316 18 O 3.688245 3.454613 3.558291 4.152897 4.912566 19 C 3.715351 3.876217 3.157625 2.984752 3.950258 20 O 4.775031 4.657015 3.351938 3.102210 4.620014 21 O 3.372968 3.322625 4.787817 5.651134 5.660091 22 H 3.540530 4.787605 4.118561 2.564556 2.112799 23 H 2.428002 4.090377 4.906405 4.473309 3.317072 11 12 13 14 15 11 H 0.000000 12 H 2.258717 0.000000 13 H 2.874646 1.810237 0.000000 14 H 4.253086 2.596596 2.478341 0.000000 15 C 3.786282 4.142728 3.218926 3.609775 0.000000 16 C 4.211775 3.770583 2.697374 2.512266 1.407844 17 C 5.394330 4.832612 4.033381 2.934200 2.328594 18 O 5.690091 5.622861 4.958842 4.082212 2.356677 19 C 4.844968 5.292561 4.602581 4.409345 1.484809 20 O 5.417263 6.215964 5.650425 5.543318 2.502285 21 O 6.345294 5.434896 4.722046 3.103674 3.536632 22 H 3.611819 4.341295 3.259284 4.317461 1.084005 23 H 4.450228 3.700284 2.251697 2.496687 2.223819 16 17 18 19 20 16 C 0.000000 17 C 1.492710 0.000000 18 O 2.360806 1.406510 0.000000 19 C 2.330398 2.280222 1.411420 0.000000 20 O 3.539466 3.405886 2.234463 1.220523 0.000000 21 O 2.504728 1.220407 2.235340 3.409658 4.439668 22 H 2.206048 3.330186 3.337154 2.256545 2.957827 23 H 1.093502 2.252904 3.333981 3.336247 4.524188 21 22 23 21 O 0.000000 22 H 4.514977 0.000000 23 H 2.938822 2.643127 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 0.808171 -0.699166 1.454250 2 6 0 0.907318 0.694623 1.451572 3 6 0 1.396044 1.326720 0.314345 4 6 0 2.419001 0.669300 -0.560071 5 6 0 2.344345 -0.849635 -0.513716 6 6 0 1.220110 -1.385751 0.308704 7 1 0 0.282228 -1.225100 2.264636 8 1 0 0.474467 1.283868 2.275395 9 1 0 1.280262 2.414877 0.184777 10 1 0 2.305504 1.028008 -1.617331 11 1 0 3.439748 1.006318 -0.225280 12 1 0 3.297733 -1.241824 -0.059478 13 1 0 2.276827 -1.261959 -1.554237 14 1 0 1.024587 -2.467001 0.212665 15 6 0 -0.243268 0.672958 -1.037804 16 6 0 -0.313275 -0.733007 -1.018136 17 6 0 -1.529528 -1.092505 -0.230943 18 8 0 -2.159343 0.087790 0.203229 19 6 0 -1.401821 1.183921 -0.262350 20 8 0 -1.816274 2.290068 0.044801 21 8 0 -2.059799 -2.142646 0.093724 22 1 0 0.215365 1.246938 -1.834842 23 1 0 0.044033 -1.390559 -1.815446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2508963 0.8578742 0.6532576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4570945007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502464439608E-01 A.U. after 14 cycles Convg = 0.8030D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006748069 0.002362938 0.001409179 2 6 -0.000386072 -0.001895522 0.002146613 3 6 -0.007955703 0.001448582 -0.000294989 4 6 0.006522033 -0.001437391 -0.004005034 5 6 0.001127464 0.002510534 0.000516559 6 6 0.002953810 -0.000422628 -0.000516804 7 1 0.000319002 -0.000222388 0.000159756 8 1 -0.000545681 -0.000271972 -0.000854034 9 1 0.000887078 0.000654046 0.000220206 10 1 -0.000143391 -0.000106171 0.000592436 11 1 0.001047916 0.000248454 -0.000958675 12 1 -0.001259053 0.000315291 -0.000081655 13 1 -0.000745670 0.000307917 0.000959905 14 1 0.000710122 0.000280216 0.000371331 15 6 0.000138408 0.001545808 -0.004734006 16 6 0.002575694 -0.002977207 -0.001381064 17 6 -0.000032244 0.001238424 0.001118663 18 8 0.000651675 -0.000218205 0.000107067 19 6 0.000797000 0.000075314 0.000397685 20 8 -0.000407068 -0.000429119 -0.000313059 21 8 -0.000198014 -0.000249139 -0.000397334 22 1 -0.000328259 -0.005314492 0.004589246 23 1 0.001019022 0.002556709 0.000948007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007955703 RMS 0.002148351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007048176 RMS 0.001955832 Search for a saddle point. Step number 21 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.63503 -0.00600 0.00438 0.00694 0.00851 Eigenvalues --- 0.01010 0.01394 0.01513 0.01896 0.02434 Eigenvalues --- 0.02780 0.03089 0.03747 0.04459 0.04559 Eigenvalues --- 0.04873 0.05055 0.05544 0.05893 0.05940 Eigenvalues --- 0.06261 0.06710 0.07474 0.08909 0.09097 Eigenvalues --- 0.09186 0.10938 0.11159 0.11748 0.12200 Eigenvalues --- 0.14954 0.16033 0.18213 0.18585 0.20943 Eigenvalues --- 0.21678 0.22950 0.26617 0.28109 0.28381 Eigenvalues --- 0.29976 0.30368 0.31269 0.32425 0.32663 Eigenvalues --- 0.34670 0.35124 0.35557 0.35782 0.35857 Eigenvalues --- 0.36197 0.37762 0.40009 0.45948 0.51617 Eigenvalues --- 0.55990 0.71128 0.75847 0.88509 1.08535 Eigenvalues --- 1.21086 1.22166 3.417181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.61035 -0.25038 -0.20524 0.20407 0.19024 R4 R1 D24 D26 D21 1 -0.16517 0.16290 0.15567 0.15386 -0.15376 RFO step: Lambda0=2.457361747D-05 Lambda=-6.25421950D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.03312000 RMS(Int)= 0.00048159 Iteration 2 RMS(Cart)= 0.00069730 RMS(Int)= 0.00014032 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64054 0.00262 0.00000 0.00099 0.00114 2.64168 R2 2.64114 -0.00426 0.00000 -0.00540 -0.00544 2.63569 R3 2.07865 -0.00001 0.00000 0.00132 0.00132 2.07997 R4 2.62644 -0.00250 0.00000 -0.00082 -0.00064 2.62580 R5 2.08149 -0.00031 0.00000 -0.00242 -0.00242 2.07908 R6 2.83033 -0.00506 0.00000 -0.02567 -0.02566 2.80468 R7 2.08237 -0.00035 0.00000 0.00100 0.00100 2.08337 R8 4.63633 -0.00160 0.00000 0.03516 0.03516 4.67149 R9 2.87517 0.00138 0.00000 0.01130 0.01114 2.88631 R10 2.12067 0.00019 0.00000 0.00315 0.00315 2.12382 R11 2.12759 -0.00062 0.00000 -0.00116 -0.00116 2.12643 R12 2.82051 -0.00123 0.00000 -0.00778 -0.00791 2.81260 R13 2.12885 0.00002 0.00000 -0.00043 -0.00043 2.12842 R14 2.11890 0.00051 0.00000 0.01079 0.01079 2.12969 R15 2.08432 -0.00026 0.00000 0.00046 0.00046 2.08479 R16 2.66044 -0.00046 0.00000 -0.00064 -0.00065 2.65979 R17 2.80588 0.00076 0.00000 0.00093 0.00093 2.80682 R18 2.04847 0.00606 0.00000 0.01066 0.01066 2.05914 R19 2.82081 -0.00043 0.00000 -0.00001 -0.00001 2.82080 R20 2.06642 0.00009 0.00000 0.00054 0.00054 2.06696 R21 2.65792 -0.00003 0.00000 0.00145 0.00145 2.65937 R22 2.30623 0.00012 0.00000 0.00032 0.00032 2.30655 R23 2.66720 -0.00035 0.00000 0.00069 0.00069 2.66789 R24 2.30645 0.00010 0.00000 0.00010 0.00010 2.30655 A1 2.05729 0.00249 0.00000 0.00593 0.00562 2.06290 A2 2.10862 -0.00171 0.00000 -0.01150 -0.01138 2.09724 A3 2.10586 -0.00066 0.00000 0.00375 0.00384 2.10970 A4 2.07164 0.00005 0.00000 0.00011 -0.00003 2.07161 A5 2.09936 0.00009 0.00000 -0.01734 -0.01745 2.08191 A6 2.10234 -0.00010 0.00000 0.02053 0.02051 2.12285 A7 2.11559 -0.00364 0.00000 0.00027 0.00003 2.11562 A8 2.10408 0.00213 0.00000 -0.00419 -0.00408 2.10000 A9 2.13265 -0.00253 0.00000 0.00412 0.00414 2.13679 A10 2.02257 0.00105 0.00000 0.00441 0.00451 2.02708 A11 1.37249 0.00618 0.00000 0.00055 0.00071 1.37320 A12 1.44904 -0.00172 0.00000 -0.00444 -0.00446 1.44458 A13 1.96807 0.00454 0.00000 0.00794 0.00742 1.97549 A14 1.91841 -0.00105 0.00000 0.00601 0.00633 1.92474 A15 1.89044 -0.00211 0.00000 -0.00040 -0.00039 1.89005 A16 1.92075 -0.00099 0.00000 -0.01092 -0.01081 1.90994 A17 1.91162 -0.00153 0.00000 -0.00127 -0.00113 1.91049 A18 1.85060 0.00088 0.00000 -0.00180 -0.00191 1.84869 A19 1.99582 -0.00209 0.00000 -0.00476 -0.00538 1.99044 A20 1.89475 0.00081 0.00000 0.00360 0.00359 1.89833 A21 1.91962 0.00034 0.00000 -0.00647 -0.00611 1.91351 A22 1.86526 0.00063 0.00000 -0.00067 -0.00034 1.86493 A23 1.91123 0.00129 0.00000 0.01383 0.01389 1.92512 A24 1.87247 -0.00093 0.00000 -0.00565 -0.00573 1.86674 A25 2.09115 -0.00201 0.00000 -0.01987 -0.02010 2.07105 A26 2.09520 0.00058 0.00000 -0.00087 -0.00071 2.09449 A27 2.02380 0.00114 0.00000 0.01515 0.01516 2.03896 A28 1.87294 -0.00098 0.00000 0.00200 0.00201 1.87495 A29 2.16531 0.00648 0.00000 0.02007 0.02011 2.18542 A30 2.13165 -0.00464 0.00000 -0.01991 -0.01993 2.11172 A31 1.86335 0.00075 0.00000 -0.00141 -0.00141 1.86194 A32 2.18229 0.00086 0.00000 -0.00329 -0.00329 2.17900 A33 2.10126 -0.00094 0.00000 0.00368 0.00369 2.10495 A34 1.90238 0.00002 0.00000 0.00103 0.00103 1.90341 A35 2.34838 0.00018 0.00000 0.00032 0.00032 2.34871 A36 2.03242 -0.00020 0.00000 -0.00136 -0.00136 2.03106 A37 1.88552 -0.00044 0.00000 -0.00032 -0.00033 1.88519 A38 1.90054 0.00065 0.00000 -0.00127 -0.00128 1.89926 A39 2.35783 -0.00034 0.00000 0.00050 0.00051 2.35834 A40 2.02481 -0.00031 0.00000 0.00077 0.00078 2.02559 A41 1.13375 -0.00705 0.00000 -0.01713 -0.01713 1.11662 D1 0.00961 0.00107 0.00000 -0.01289 -0.01293 -0.00332 D2 3.00162 0.00138 0.00000 0.01388 0.01354 3.01515 D3 -2.97118 0.00025 0.00000 -0.00056 -0.00050 -2.97168 D4 0.02082 0.00057 0.00000 0.02621 0.02597 0.04679 D5 0.57116 0.00010 0.00000 0.03029 0.03027 0.60143 D6 -2.98773 -0.00042 0.00000 0.01863 0.01889 -2.96884 D7 -2.73096 0.00081 0.00000 0.01651 0.01628 -2.71468 D8 -0.00667 0.00030 0.00000 0.00485 0.00490 -0.00177 D9 -0.55624 -0.00032 0.00000 0.02030 0.02029 -0.53595 D10 2.90129 0.00122 0.00000 0.01767 0.01778 2.91907 D11 1.12404 0.00384 0.00000 0.02403 0.02410 1.14814 D12 2.73520 -0.00065 0.00000 -0.00317 -0.00342 2.73178 D13 -0.09045 0.00088 0.00000 -0.00580 -0.00593 -0.09638 D14 -1.86770 0.00350 0.00000 0.00056 0.00038 -1.86731 D15 0.48757 -0.00016 0.00000 -0.04619 -0.04617 0.44140 D16 2.63772 0.00100 0.00000 -0.05028 -0.05020 2.58752 D17 -1.63092 0.00030 0.00000 -0.04941 -0.04928 -1.68020 D18 -2.95599 -0.00140 0.00000 -0.04512 -0.04520 -3.00120 D19 -0.80584 -0.00023 0.00000 -0.04921 -0.04924 -0.85508 D20 1.20871 -0.00093 0.00000 -0.04835 -0.04831 1.16039 D21 -1.62263 -0.00034 0.00000 -0.05139 -0.05146 -1.67409 D22 0.52753 0.00082 0.00000 -0.05548 -0.05549 0.47203 D23 2.54207 0.00012 0.00000 -0.05461 -0.05457 2.48750 D24 -0.05124 0.00418 0.00000 -0.03802 -0.03793 -0.08917 D25 2.04099 0.00330 0.00000 -0.03682 -0.03691 2.00408 D26 -2.17848 0.00339 0.00000 -0.03103 -0.03103 -2.20951 D27 0.06992 0.00045 0.00000 0.06181 0.06205 0.13198 D28 -2.01071 0.00042 0.00000 0.06315 0.06339 -1.94732 D29 2.22861 0.00088 0.00000 0.07151 0.07165 2.30025 D30 -2.07893 -0.00069 0.00000 0.05646 0.05661 -2.02231 D31 2.12363 -0.00072 0.00000 0.05780 0.05795 2.18158 D32 0.07976 -0.00026 0.00000 0.06616 0.06621 0.14597 D33 2.17634 -0.00029 0.00000 0.06566 0.06570 2.24204 D34 0.09571 -0.00032 0.00000 0.06700 0.06703 0.16275 D35 -1.94816 0.00014 0.00000 0.07535 0.07529 -1.87287 D36 -0.59184 -0.00016 0.00000 -0.05592 -0.05560 -0.64744 D37 2.95059 0.00043 0.00000 -0.04143 -0.04125 2.90934 D38 1.50532 0.00002 0.00000 -0.05478 -0.05463 1.45069 D39 -1.23544 0.00060 0.00000 -0.04029 -0.04027 -1.27572 D40 -2.75502 -0.00009 0.00000 -0.05474 -0.05446 -2.80948 D41 0.78741 0.00050 0.00000 -0.04025 -0.04011 0.74730 D42 0.00579 0.00029 0.00000 0.00180 0.00181 0.00761 D43 2.60504 0.00118 0.00000 0.00130 0.00132 2.60637 D44 -2.64782 0.00031 0.00000 0.00429 0.00422 -2.64360 D45 -0.04857 0.00119 0.00000 0.00378 0.00373 -0.04484 D46 -0.00899 -0.00058 0.00000 0.00202 0.00202 -0.00697 D47 3.12971 -0.00097 0.00000 0.00230 0.00232 3.13203 D48 2.65611 0.00318 0.00000 0.01307 0.01302 2.66913 D49 -0.48837 0.00278 0.00000 0.01335 0.01332 -0.47505 D50 -1.95488 0.00432 0.00000 0.02493 0.02489 -1.92999 D51 1.74364 0.00272 0.00000 0.01967 0.01972 1.76336 D52 -0.00078 0.00008 0.00000 -0.00508 -0.00509 -0.00588 D53 3.13967 0.00016 0.00000 -0.00728 -0.00727 3.13239 D54 -2.63035 -0.00140 0.00000 -0.00210 -0.00211 -2.63246 D55 0.51010 -0.00132 0.00000 -0.00429 -0.00430 0.50581 D56 -0.00485 -0.00044 0.00000 0.00635 0.00636 0.00152 D57 3.13765 -0.00050 0.00000 0.00810 0.00810 -3.13743 D58 0.00846 0.00062 0.00000 -0.00524 -0.00523 0.00323 D59 -3.13086 0.00093 0.00000 -0.00546 -0.00547 -3.13633 Item Value Threshold Converged? Maximum Force 0.007048 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.134090 0.001800 NO RMS Displacement 0.033203 0.001200 NO Predicted change in Energy=-8.552482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989515 0.652792 -1.149616 2 6 0 1.406465 -0.497325 -0.473186 3 6 0 0.461412 -1.242149 0.221694 4 6 0 -0.726724 -0.597695 0.834697 5 6 0 -1.122019 0.709368 0.150454 6 6 0 -0.361524 0.995151 -1.096622 7 1 0 1.677022 1.170839 -1.835507 8 1 0 2.440418 -0.851257 -0.600127 9 1 0 0.707608 -2.253243 0.585726 10 1 0 -1.601032 -1.303809 0.825556 11 1 0 -0.501044 -0.399847 1.919195 12 1 0 -0.922614 1.563191 0.857422 13 1 0 -2.229435 0.707552 -0.058623 14 1 0 -0.753659 1.795842 -1.746408 15 6 0 -0.749715 -1.817031 -1.549598 16 6 0 -1.153570 -0.620488 -2.171084 17 6 0 -0.337113 -0.486203 -3.413473 18 8 0 0.536093 -1.585531 -3.510528 19 6 0 0.316426 -2.417693 -2.391425 20 8 0 1.007918 -3.421342 -2.325611 21 8 0 -0.277114 0.335038 -4.314453 22 1 0 -1.379711 -2.438636 -0.913953 23 1 0 -2.161125 -0.198071 -2.118500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397918 0.000000 3 C 2.397954 1.389513 0.000000 4 C 2.906319 2.504222 1.484170 0.000000 5 C 2.480314 2.870239 2.514110 1.527371 0.000000 6 C 1.394749 2.396236 2.724095 2.529926 1.488363 7 H 1.100675 2.170689 3.395923 4.004460 3.462893 8 H 2.160837 1.100200 2.178222 3.486231 3.961046 9 H 3.396457 2.166320 1.102472 2.204572 3.509140 10 H 3.800069 3.373749 2.149913 1.123875 2.176717 11 H 3.570352 3.061303 2.125395 1.125260 2.178167 12 H 2.917750 3.382434 3.192117 2.169866 1.126313 13 H 3.399251 3.852709 3.334752 2.181704 1.126981 14 H 2.168267 3.397918 3.818273 3.520206 2.216799 15 C 3.047119 2.747617 2.221439 2.678091 3.067814 16 C 2.693967 3.074380 2.952967 3.036024 2.675641 17 C 2.860473 3.418403 3.797833 4.267456 3.840188 18 O 3.284752 3.341735 3.748729 4.631578 4.628033 19 C 3.379796 2.925002 2.869027 3.848171 4.278877 20 O 4.240503 3.484278 3.396514 4.579248 5.265956 21 O 3.423670 4.275816 4.858968 5.252227 4.559537 22 H 3.902012 3.424287 2.472046 2.621685 3.333062 23 H 3.404297 3.940091 3.666648 3.307353 2.655436 6 7 8 9 10 6 C 0.000000 7 H 2.175428 0.000000 8 H 3.392139 2.489539 0.000000 9 H 3.811221 4.304239 2.524766 0.000000 10 H 3.242895 4.893953 4.309372 2.507741 0.000000 11 H 3.325754 4.616147 3.899096 2.583419 1.795318 12 H 2.110872 3.763498 4.389077 4.158920 2.946346 13 H 2.156211 4.316522 4.952842 4.219920 2.285222 14 H 1.103221 2.511330 4.303861 4.895839 4.115929 15 C 2.874761 3.859814 3.465712 2.621770 2.574780 16 C 2.095733 3.366559 3.929110 3.705385 3.105962 17 C 2.750055 3.048361 3.970247 4.495272 4.498371 18 O 3.645899 3.421256 3.554722 4.153861 4.842344 19 C 3.712632 3.877864 3.189641 3.007241 3.907217 20 O 4.784474 4.666479 3.410966 3.151273 4.606562 21 O 3.285926 3.265331 4.752735 5.628556 5.555022 22 H 3.586219 4.818837 4.148692 2.576880 2.088709 23 H 2.388844 4.084774 4.889408 4.445921 3.194343 11 12 13 14 15 11 H 0.000000 12 H 2.271256 0.000000 13 H 2.850514 1.810811 0.000000 14 H 4.280363 2.619657 2.492169 0.000000 15 C 3.755365 4.153257 3.284220 3.618232 0.000000 16 C 4.147873 3.740808 2.717291 2.485745 1.407501 17 C 5.335886 4.773193 4.032487 2.856631 2.327096 18 O 5.653618 5.578644 4.982171 4.026073 2.356299 19 C 4.829223 5.285609 4.657310 4.394884 1.485303 20 O 5.424460 6.221272 5.715545 5.536933 2.503054 21 O 6.280809 5.354747 4.697064 2.992640 3.535418 22 H 3.599367 4.400151 3.369291 4.360703 1.089648 23 H 4.370305 3.673155 2.251203 2.468826 2.221883 16 17 18 19 20 16 C 0.000000 17 C 1.492704 0.000000 18 O 2.362283 1.407279 0.000000 19 C 2.332248 2.280866 1.411786 0.000000 20 O 3.541283 3.406992 2.235363 1.220575 0.000000 21 O 2.505042 1.220574 2.235216 3.409965 4.440405 22 H 2.221977 3.338654 3.337708 2.249498 2.942662 23 H 1.093787 2.255437 3.337331 3.337585 4.524954 21 22 23 21 O 0.000000 22 H 4.524643 0.000000 23 H 2.942093 2.661142 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 0.815497 -0.700400 1.439980 2 6 0 0.882199 0.695810 1.457929 3 6 0 1.357660 1.355554 0.331243 4 6 0 2.368820 0.729974 -0.556995 5 6 0 2.355764 -0.796342 -0.501754 6 6 0 1.227659 -1.365047 0.285124 7 1 0 0.298046 -1.239790 2.247933 8 1 0 0.451640 1.244257 2.308967 9 1 0 1.229394 2.445762 0.229081 10 1 0 2.216797 1.067013 -1.618309 11 1 0 3.385229 1.107377 -0.255847 12 1 0 3.306409 -1.149332 -0.011598 13 1 0 2.351443 -1.213179 -1.548804 14 1 0 1.037683 -2.446002 0.173140 15 6 0 -0.265508 0.704435 -1.038487 16 6 0 -0.266089 -0.703022 -1.027330 17 6 0 -1.461309 -1.124764 -0.238821 18 8 0 -2.143512 0.021366 0.209975 19 6 0 -1.443750 1.155978 -0.254919 20 8 0 -1.910481 2.239380 0.058457 21 8 0 -1.943336 -2.200866 0.076545 22 1 0 0.154916 1.326364 -1.828285 23 1 0 0.121416 -1.334565 -1.831919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494866 0.8703183 0.6598515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4040223934 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501348660931E-01 A.U. after 15 cycles Convg = 0.4990D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002146616 -0.001852703 -0.000605037 2 6 0.001293575 0.004341048 0.001096406 3 6 -0.002613071 -0.005205011 -0.005976808 4 6 -0.003267974 0.005391758 0.000469349 5 6 -0.004116671 0.000552383 0.005457299 6 6 -0.001678999 -0.001244736 -0.001374143 7 1 -0.000071682 0.000347472 0.000192237 8 1 -0.000429732 -0.002434876 -0.000209360 9 1 0.000674862 0.000409291 0.000001652 10 1 0.000387539 0.000012996 0.001185142 11 1 0.000696687 0.001021644 -0.000123220 12 1 -0.001139671 -0.000039523 0.000488568 13 1 0.003137400 0.000297782 0.000797859 14 1 0.000417175 0.000897717 0.001089813 15 6 0.002865511 -0.002681850 0.000655615 16 6 0.001007213 0.000287684 -0.003562773 17 6 -0.000180825 -0.000658878 -0.001054115 18 8 0.000155931 0.000146012 0.000280993 19 6 0.000459760 0.001086886 0.000007530 20 8 -0.000504450 -0.000133274 -0.000328033 21 8 -0.000132325 -0.000029062 -0.000238802 22 1 0.000983876 -0.001858696 0.001973972 23 1 -0.000090746 0.001345936 -0.000224143 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976808 RMS 0.001943821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008318433 RMS 0.002153532 Search for a saddle point. Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.63442 -0.00915 0.00438 0.00691 0.00850 Eigenvalues --- 0.01084 0.01510 0.01641 0.01925 0.02436 Eigenvalues --- 0.02781 0.03259 0.03751 0.04480 0.04558 Eigenvalues --- 0.04883 0.05068 0.05570 0.05934 0.05984 Eigenvalues --- 0.06300 0.06724 0.07550 0.08894 0.09086 Eigenvalues --- 0.09201 0.10925 0.11207 0.11804 0.12230 Eigenvalues --- 0.14986 0.16028 0.18234 0.18514 0.20936 Eigenvalues --- 0.21654 0.22941 0.26620 0.28142 0.28463 Eigenvalues --- 0.30124 0.30523 0.31283 0.32425 0.32657 Eigenvalues --- 0.34669 0.35133 0.35568 0.35826 0.35922 Eigenvalues --- 0.36197 0.37765 0.40005 0.45948 0.51611 Eigenvalues --- 0.55999 0.71246 0.75821 0.88381 1.08976 Eigenvalues --- 1.21086 1.22171 3.415511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.60832 -0.25065 -0.20614 0.20399 0.19428 R4 R1 D21 D24 D26 1 -0.16536 0.16285 -0.15829 0.15132 0.15045 RFO step: Lambda0=1.058684502D-04 Lambda=-9.27379665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.04298895 RMS(Int)= 0.00074950 Iteration 2 RMS(Cart)= 0.00128542 RMS(Int)= 0.00023303 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00023303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 -0.00023 0.00000 -0.00461 -0.00441 2.63727 R2 2.63569 0.00345 0.00000 0.01278 0.01303 2.64872 R3 2.07997 0.00000 0.00000 -0.00268 -0.00268 2.07730 R4 2.62580 -0.00011 0.00000 0.00280 0.00272 2.62852 R5 2.07908 0.00040 0.00000 0.00353 0.00353 2.08261 R6 2.80468 0.00666 0.00000 0.01135 0.01138 2.81606 R7 2.08337 -0.00022 0.00000 0.00016 0.00016 2.08353 R8 4.67149 -0.00105 0.00000 -0.00703 -0.00703 4.66446 R9 2.88631 -0.00307 0.00000 -0.01255 -0.01268 2.87363 R10 2.12382 -0.00032 0.00000 -0.00084 -0.00084 2.12297 R11 2.12643 0.00020 0.00000 0.00008 0.00008 2.12651 R12 2.81260 0.00246 0.00000 0.01016 0.00991 2.82251 R13 2.12842 0.00007 0.00000 0.00035 0.00035 2.12877 R14 2.12969 -0.00323 0.00000 -0.00671 -0.00671 2.12298 R15 2.08479 -0.00014 0.00000 0.00177 0.00177 2.08655 R16 2.65979 0.00356 0.00000 0.00380 0.00378 2.66358 R17 2.80682 0.00039 0.00000 -0.00402 -0.00403 2.80279 R18 2.05914 0.00431 0.00000 -0.00333 -0.00333 2.05581 R19 2.82080 0.00051 0.00000 0.00463 0.00462 2.82542 R20 2.06696 0.00059 0.00000 0.00293 0.00293 2.06989 R21 2.65937 -0.00088 0.00000 -0.00266 -0.00265 2.65672 R22 2.30655 0.00015 0.00000 0.00029 0.00029 2.30685 R23 2.66789 -0.00034 0.00000 0.00116 0.00118 2.66907 R24 2.30655 -0.00019 0.00000 0.00021 0.00021 2.30676 A1 2.06290 0.00086 0.00000 -0.01624 -0.01636 2.04655 A2 2.09724 -0.00025 0.00000 0.02113 0.02114 2.11838 A3 2.10970 -0.00032 0.00000 -0.00110 -0.00126 2.10844 A4 2.07161 -0.00033 0.00000 0.00067 0.00009 2.07170 A5 2.08191 0.00248 0.00000 0.02715 0.02693 2.10884 A6 2.12285 -0.00216 0.00000 -0.03206 -0.03195 2.09090 A7 2.11562 -0.00263 0.00000 0.01155 0.01141 2.12703 A8 2.10000 0.00212 0.00000 -0.00019 -0.00008 2.09992 A9 2.13679 -0.00298 0.00000 -0.01989 -0.02037 2.11641 A10 2.02708 -0.00018 0.00000 -0.01203 -0.01201 2.01507 A11 1.37320 0.00832 0.00000 0.02208 0.02264 1.39583 A12 1.44458 -0.00312 0.00000 -0.00398 -0.00394 1.44064 A13 1.97549 0.00347 0.00000 -0.00795 -0.00846 1.96703 A14 1.92474 -0.00090 0.00000 -0.00827 -0.00828 1.91646 A15 1.89005 -0.00115 0.00000 0.00857 0.00893 1.89898 A16 1.90994 -0.00032 0.00000 0.00652 0.00689 1.91683 A17 1.91049 -0.00185 0.00000 0.00222 0.00211 1.91260 A18 1.84869 0.00054 0.00000 -0.00055 -0.00062 1.84807 A19 1.99044 -0.00274 0.00000 -0.00802 -0.00876 1.98168 A20 1.89833 0.00050 0.00000 0.00168 0.00195 1.90028 A21 1.91351 0.00092 0.00000 0.00498 0.00507 1.91858 A22 1.86493 0.00140 0.00000 0.00410 0.00415 1.86907 A23 1.92512 0.00080 0.00000 -0.00592 -0.00551 1.91961 A24 1.86674 -0.00078 0.00000 0.00401 0.00391 1.87065 A25 2.07105 0.00062 0.00000 0.00862 0.00834 2.07939 A26 2.09449 -0.00015 0.00000 -0.00665 -0.00672 2.08777 A27 2.03896 -0.00085 0.00000 -0.01072 -0.01055 2.02840 A28 1.87495 -0.00213 0.00000 0.00242 0.00235 1.87730 A29 2.18542 0.00433 0.00000 0.00564 0.00570 2.19112 A30 2.11172 -0.00267 0.00000 -0.00606 -0.00605 2.10568 A31 1.86194 0.00044 0.00000 -0.00451 -0.00460 1.85733 A32 2.17900 0.00084 0.00000 0.00853 0.00852 2.18752 A33 2.10495 -0.00138 0.00000 -0.00889 -0.00882 2.09613 A34 1.90341 0.00001 0.00000 0.00175 0.00169 1.90510 A35 2.34871 0.00002 0.00000 -0.00438 -0.00436 2.34435 A36 2.03106 -0.00004 0.00000 0.00265 0.00267 2.03373 A37 1.88519 0.00018 0.00000 -0.00011 -0.00015 1.88504 A38 1.89926 0.00149 0.00000 0.00025 0.00019 1.89945 A39 2.35834 -0.00072 0.00000 -0.00004 -0.00004 2.35830 A40 2.02559 -0.00077 0.00000 -0.00019 -0.00019 2.02540 A41 1.11662 0.00718 0.00000 0.02304 0.02304 1.13966 D1 -0.00332 0.00267 0.00000 0.04358 0.04351 0.04019 D2 3.01515 0.00247 0.00000 0.00307 0.00221 3.01737 D3 -2.97168 0.00088 0.00000 0.01937 0.01932 -2.95236 D4 0.04679 0.00068 0.00000 -0.02113 -0.02197 0.02482 D5 0.60143 -0.00012 0.00000 -0.00907 -0.00930 0.59213 D6 -2.96884 -0.00131 0.00000 -0.03423 -0.03432 -3.00315 D7 -2.71468 0.00169 0.00000 0.01760 0.01708 -2.69761 D8 -0.00177 0.00051 0.00000 -0.00756 -0.00794 -0.00971 D9 -0.53595 -0.00129 0.00000 -0.01949 -0.01956 -0.55551 D10 2.91907 0.00133 0.00000 -0.01480 -0.01483 2.90425 D11 1.14814 0.00619 0.00000 0.00531 0.00524 1.15338 D12 2.73178 -0.00143 0.00000 0.01757 0.01699 2.74877 D13 -0.09638 0.00119 0.00000 0.02227 0.02172 -0.07467 D14 -1.86731 0.00605 0.00000 0.04237 0.04178 -1.82553 D15 0.44140 0.00028 0.00000 -0.03912 -0.03945 0.40195 D16 2.58752 0.00169 0.00000 -0.04254 -0.04264 2.54488 D17 -1.68020 0.00119 0.00000 -0.04282 -0.04287 -1.72306 D18 -3.00120 -0.00181 0.00000 -0.04182 -0.04217 -3.04337 D19 -0.85508 -0.00040 0.00000 -0.04524 -0.04536 -0.90044 D20 1.16039 -0.00090 0.00000 -0.04552 -0.04559 1.11480 D21 -1.67409 -0.00075 0.00000 -0.03022 -0.03069 -1.70478 D22 0.47203 0.00065 0.00000 -0.03364 -0.03388 0.43815 D23 2.48750 0.00015 0.00000 -0.03392 -0.03411 2.45340 D24 -0.08917 0.00494 0.00000 -0.05236 -0.05209 -0.14126 D25 2.00408 0.00655 0.00000 -0.02763 -0.02777 1.97631 D26 -2.20951 0.00518 0.00000 -0.04470 -0.04482 -2.25433 D27 0.13198 0.00063 0.00000 0.06682 0.06653 0.19851 D28 -1.94732 0.00025 0.00000 0.06556 0.06551 -1.88181 D29 2.30025 0.00039 0.00000 0.05700 0.05681 2.35706 D30 -2.02231 -0.00042 0.00000 0.07828 0.07810 -1.94421 D31 2.18158 -0.00080 0.00000 0.07702 0.07707 2.25865 D32 0.14597 -0.00066 0.00000 0.06847 0.06838 0.21434 D33 2.24204 0.00016 0.00000 0.07403 0.07375 2.31579 D34 0.16275 -0.00022 0.00000 0.07278 0.07273 0.23547 D35 -1.87287 -0.00008 0.00000 0.06422 0.06403 -1.80884 D36 -0.64744 -0.00045 0.00000 -0.05202 -0.05203 -0.69947 D37 2.90934 0.00054 0.00000 -0.02846 -0.02858 2.88076 D38 1.45069 -0.00053 0.00000 -0.05197 -0.05208 1.39861 D39 -1.27572 0.00046 0.00000 -0.02840 -0.02863 -1.30434 D40 -2.80948 -0.00025 0.00000 -0.04799 -0.04799 -2.85747 D41 0.74730 0.00074 0.00000 -0.02442 -0.02454 0.72277 D42 0.00761 0.00015 0.00000 0.02359 0.02358 0.03119 D43 2.60637 -0.00052 0.00000 0.01123 0.01118 2.61755 D44 -2.64360 0.00221 0.00000 0.02145 0.02143 -2.62217 D45 -0.04484 0.00154 0.00000 0.00909 0.00903 -0.03581 D46 -0.00697 -0.00012 0.00000 -0.01873 -0.01877 -0.02575 D47 3.13203 0.00019 0.00000 -0.00671 -0.00672 3.12531 D48 2.66913 0.00029 0.00000 -0.01289 -0.01294 2.65619 D49 -0.47505 0.00060 0.00000 -0.00087 -0.00089 -0.47594 D50 -1.92999 -0.00312 0.00000 0.00651 0.00649 -1.92350 D51 1.76336 -0.00132 0.00000 0.00133 0.00136 1.76472 D52 -0.00588 -0.00013 0.00000 -0.02113 -0.02110 -0.02698 D53 3.13239 -0.00009 0.00000 -0.01819 -0.01815 3.11424 D54 -2.63246 -0.00030 0.00000 -0.01586 -0.01591 -2.64838 D55 0.50581 -0.00026 0.00000 -0.01293 -0.01296 0.49284 D56 0.00152 0.00006 0.00000 0.00944 0.00947 0.01098 D57 -3.13743 0.00002 0.00000 0.00712 0.00712 -3.13031 D58 0.00323 0.00004 0.00000 0.00529 0.00529 0.00852 D59 -3.13633 -0.00020 0.00000 -0.00415 -0.00418 -3.14050 Item Value Threshold Converged? Maximum Force 0.008318 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.152279 0.001800 NO RMS Displacement 0.043293 0.001200 NO Predicted change in Energy=-9.563466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998741 0.623831 -1.164609 2 6 0 1.406957 -0.501370 -0.447015 3 6 0 0.450434 -1.232788 0.249289 4 6 0 -0.752639 -0.587260 0.846434 5 6 0 -1.105353 0.730964 0.175400 6 6 0 -0.356851 0.973140 -1.094226 7 1 0 1.674801 1.130333 -1.868005 8 1 0 2.430059 -0.897424 -0.551687 9 1 0 0.690498 -2.237025 0.635959 10 1 0 -1.628098 -1.289131 0.791272 11 1 0 -0.565101 -0.414282 1.942432 12 1 0 -0.851330 1.575916 0.875777 13 1 0 -2.211353 0.779443 -0.015681 14 1 0 -0.748876 1.773035 -1.746641 15 6 0 -0.725816 -1.821118 -1.567876 16 6 0 -1.165094 -0.631443 -2.183025 17 6 0 -0.372953 -0.489868 -3.443159 18 8 0 0.535035 -1.558845 -3.539799 19 6 0 0.354880 -2.388108 -2.410740 20 8 0 1.077569 -3.369730 -2.345871 21 8 0 -0.357697 0.322424 -4.354274 22 1 0 -1.330663 -2.465861 -0.933871 23 1 0 -2.180672 -0.225381 -2.124055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395585 0.000000 3 C 2.397245 1.390952 0.000000 4 C 2.928885 2.518778 1.490193 0.000000 5 C 2.496862 2.866662 2.506443 1.520661 0.000000 6 C 1.401642 2.388321 2.706079 2.521440 1.493605 7 H 1.099257 2.180231 3.400934 4.026260 3.473364 8 H 2.176823 1.102067 2.161700 3.490059 3.959728 9 H 3.394341 2.167635 1.102558 2.201969 3.499451 10 H 3.792779 3.371273 2.148770 1.123430 2.175624 11 H 3.630012 3.099364 2.137287 1.125301 2.173905 12 H 2.914173 3.341370 3.158464 2.165625 1.126498 13 H 3.413057 3.862473 3.347297 2.176917 1.123432 14 H 2.171082 3.392574 3.802243 3.506429 2.215227 15 C 3.019023 2.747141 2.243164 2.711461 3.113870 16 C 2.700939 3.105817 2.981224 3.057727 2.724315 17 C 2.883342 3.484980 3.855394 4.307465 3.888549 18 O 3.258930 3.382871 3.804032 4.673449 4.662275 19 C 3.322526 2.919394 2.901663 3.883148 4.306857 20 O 4.165348 3.455667 3.419748 4.613309 5.285608 21 O 3.479186 4.365697 4.925906 5.294419 4.609105 22 H 3.876282 3.404528 2.468327 2.651931 3.391303 23 H 3.427881 3.969851 3.683796 3.315727 2.712638 6 7 8 9 10 6 C 0.000000 7 H 2.179691 0.000000 8 H 3.400033 2.532766 0.000000 9 H 3.794158 4.310196 2.496218 0.000000 10 H 3.207653 4.882079 4.292506 2.509684 0.000000 11 H 3.345087 4.682139 3.927472 2.570174 1.794574 12 H 2.118669 3.756090 4.350008 4.119862 2.969680 13 H 2.154056 4.319308 4.964060 4.236090 2.295726 14 H 1.104156 2.510379 4.320288 4.881512 4.073192 15 C 2.858034 3.816295 3.441714 2.652510 2.581221 16 C 2.100816 3.356799 3.956910 3.737350 3.081131 17 C 2.767334 3.049502 4.047664 4.563188 4.488275 18 O 3.631423 3.365360 3.599640 4.233326 4.848718 19 C 3.679369 3.796865 3.159840 3.068850 3.923370 20 O 4.741803 4.564604 3.340752 3.213122 4.635860 21 O 3.324356 3.311390 4.870244 5.705428 5.539645 22 H 3.577814 4.778915 4.092565 2.569401 2.109331 23 H 2.413157 4.094899 4.917603 4.461839 3.152147 11 12 13 14 15 11 H 0.000000 12 H 2.276087 0.000000 13 H 2.823002 1.810726 0.000000 14 H 4.292714 2.631811 2.474326 0.000000 15 C 3.785140 4.186530 3.373285 3.598670 0.000000 16 C 4.174512 3.785122 2.789738 2.478948 1.409504 17 C 5.389548 4.811394 4.091268 2.853108 2.326676 18 O 5.707467 5.589816 5.042782 3.995656 2.355209 19 C 4.867491 5.288631 4.728133 4.355963 1.483172 20 O 5.461006 6.209595 5.784672 5.490265 2.501134 21 O 6.343049 5.400773 4.740073 3.009493 3.534727 22 H 3.614994 4.454272 3.485784 4.355148 1.087886 23 H 4.379735 3.743102 2.335777 2.487197 2.229870 16 17 18 19 20 16 C 0.000000 17 C 1.495148 0.000000 18 O 2.364604 1.405878 0.000000 19 C 2.334106 2.280119 1.412412 0.000000 20 O 3.543201 3.406120 2.235869 1.220684 0.000000 21 O 2.505209 1.220730 2.235959 3.410582 4.441359 22 H 2.225509 3.334409 3.330821 2.242374 2.934332 23 H 1.095336 2.253405 3.340287 3.344936 4.533461 21 22 23 21 O 0.000000 22 H 4.518888 0.000000 23 H 2.932099 2.675594 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 0.771608 -0.637665 1.464652 2 6 0 0.929077 0.748511 1.427533 3 6 0 1.432815 1.332782 0.270112 4 6 0 2.413006 0.628862 -0.604187 5 6 0 2.363184 -0.882471 -0.443560 6 6 0 1.182818 -1.360903 0.336631 7 1 0 0.219301 -1.129325 2.278036 8 1 0 0.521039 1.384933 2.229421 9 1 0 1.361940 2.422869 0.120705 10 1 0 2.231418 0.904090 -1.678137 11 1 0 3.447283 1.000053 -0.361719 12 1 0 3.284582 -1.220835 0.109191 13 1 0 2.381841 -1.375593 -1.452807 14 1 0 0.957401 -2.439622 0.267978 15 6 0 -0.261511 0.680443 -1.047270 16 6 0 -0.296140 -0.728257 -1.014617 17 6 0 -1.513301 -1.103000 -0.231318 18 8 0 -2.153917 0.066768 0.213370 19 6 0 -1.415966 1.174882 -0.258244 20 8 0 -1.846955 2.275249 0.047549 21 8 0 -2.033471 -2.162060 0.081725 22 1 0 0.163443 1.284219 -1.846247 23 1 0 0.072958 -1.389541 -1.805965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541781 0.8582879 0.6531607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5905593579 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498623630862E-01 A.U. after 15 cycles Convg = 0.5922D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006938151 0.002215284 0.003695233 2 6 0.000577980 -0.003365362 0.000724143 3 6 -0.004871868 -0.002342289 -0.002729098 4 6 0.001448684 0.000445672 -0.001649380 5 6 -0.000499459 0.001686798 -0.001232440 6 6 0.001863065 0.001478772 -0.002387869 7 1 0.000476539 -0.000454462 0.000034186 8 1 -0.000483910 0.000750555 -0.001090811 9 1 0.000840442 0.000316297 -0.000693480 10 1 -0.000148898 -0.000067429 0.001033402 11 1 0.001366972 0.000555880 -0.000560376 12 1 -0.000993083 0.000164191 -0.000284373 13 1 0.001097773 0.000121946 0.000443943 14 1 0.000655220 0.000342768 0.001031664 15 6 0.000830519 0.000186155 0.001598022 16 6 0.002676410 -0.002399804 -0.001728994 17 6 -0.000096565 0.001393273 0.001021166 18 8 0.000464553 -0.000223286 0.000157520 19 6 0.000326457 0.000176466 -0.001174413 20 8 -0.000251899 0.000238603 -0.000357609 21 8 -0.000022660 -0.000458883 -0.000064517 22 1 0.000130838 -0.001887852 0.003033887 23 1 0.001551038 0.001126706 0.001180191 ------------------------------------------------------------------- Cartesian Forces: Max 0.006938151 RMS 0.001660585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013441803 RMS 0.001962905 Search for a saddle point. Step number 23 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.63364 -0.01199 0.00443 0.00730 0.00853 Eigenvalues --- 0.01178 0.01514 0.01751 0.01924 0.02438 Eigenvalues --- 0.02781 0.03628 0.03852 0.04492 0.04573 Eigenvalues --- 0.04888 0.05105 0.05606 0.05936 0.06033 Eigenvalues --- 0.06370 0.06751 0.07552 0.08900 0.09072 Eigenvalues --- 0.09331 0.10924 0.11195 0.11802 0.12190 Eigenvalues --- 0.15076 0.16025 0.18371 0.18495 0.20904 Eigenvalues --- 0.21628 0.22950 0.26599 0.28130 0.28468 Eigenvalues --- 0.30122 0.30664 0.31376 0.32422 0.32650 Eigenvalues --- 0.34664 0.35132 0.35561 0.35831 0.36004 Eigenvalues --- 0.36194 0.37754 0.39988 0.45942 0.51573 Eigenvalues --- 0.55997 0.71235 0.75759 0.88179 1.09681 Eigenvalues --- 1.21086 1.22184 3.410191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.60620 -0.25102 -0.20811 0.20271 0.19351 R4 R1 D24 D26 D21 1 -0.16499 0.16272 0.15726 0.15493 -0.15208 RFO step: Lambda0=5.383804221D-06 Lambda=-1.21058340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03569717 RMS(Int)= 0.00051373 Iteration 2 RMS(Cart)= 0.00060459 RMS(Int)= 0.00013210 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00281 0.00000 -0.00025 -0.00017 2.63711 R2 2.64872 -0.00362 0.00000 -0.00845 -0.00849 2.64023 R3 2.07730 0.00006 0.00000 0.00285 0.00285 2.08015 R4 2.62852 -0.00163 0.00000 0.00377 0.00389 2.63241 R5 2.08261 -0.00062 0.00000 -0.00312 -0.00312 2.07949 R6 2.81606 0.00027 0.00000 0.00792 0.00799 2.82404 R7 2.08353 -0.00035 0.00000 0.00003 0.00003 2.08356 R8 4.66446 -0.00488 0.00000 -0.00094 -0.00094 4.66352 R9 2.87363 0.00229 0.00000 0.01010 0.01002 2.88365 R10 2.12297 0.00011 0.00000 0.00102 0.00102 2.12400 R11 2.12651 -0.00023 0.00000 -0.00181 -0.00181 2.12470 R12 2.82251 -0.00167 0.00000 -0.00770 -0.00783 2.81468 R13 2.12877 -0.00028 0.00000 -0.00065 -0.00065 2.12812 R14 2.12298 -0.00115 0.00000 0.00084 0.00084 2.12382 R15 2.08655 -0.00059 0.00000 -0.00277 -0.00277 2.08378 R16 2.66358 -0.00127 0.00000 0.00013 0.00016 2.66373 R17 2.80279 0.00137 0.00000 0.00830 0.00831 2.81110 R18 2.05581 0.00270 0.00000 0.00380 0.00380 2.05961 R19 2.82542 -0.00077 0.00000 -0.00534 -0.00533 2.82009 R20 2.06989 -0.00096 0.00000 -0.00715 -0.00715 2.06273 R21 2.65672 -0.00047 0.00000 0.00086 0.00083 2.65755 R22 2.30685 -0.00026 0.00000 -0.00016 -0.00016 2.30668 R23 2.66907 -0.00050 0.00000 -0.00452 -0.00454 2.66453 R24 2.30676 -0.00036 0.00000 -0.00038 -0.00038 2.30638 A1 2.04655 0.00378 0.00000 0.01494 0.01460 2.06115 A2 2.11838 -0.00258 0.00000 -0.01875 -0.01868 2.09970 A3 2.10844 -0.00117 0.00000 0.00058 0.00056 2.10900 A4 2.07170 -0.00023 0.00000 -0.00081 -0.00092 2.07077 A5 2.10884 -0.00080 0.00000 -0.01465 -0.01471 2.09413 A6 2.09090 0.00114 0.00000 0.01785 0.01790 2.10881 A7 2.12703 -0.00388 0.00000 -0.00964 -0.00977 2.11726 A8 2.09992 0.00172 0.00000 -0.00023 -0.00014 2.09978 A9 2.11641 -0.00148 0.00000 0.02123 0.02117 2.13759 A10 2.01507 0.00191 0.00000 0.01148 0.01147 2.02654 A11 1.39583 0.00422 0.00000 -0.01194 -0.01159 1.38425 A12 1.44064 -0.00116 0.00000 -0.01093 -0.01085 1.42979 A13 1.96703 0.00302 0.00000 0.00507 0.00475 1.97178 A14 1.91646 -0.00055 0.00000 -0.00158 -0.00135 1.91510 A15 1.89898 -0.00160 0.00000 -0.00020 -0.00024 1.89874 A16 1.91683 -0.00058 0.00000 -0.00569 -0.00559 1.91124 A17 1.91260 -0.00106 0.00000 0.00177 0.00186 1.91446 A18 1.84807 0.00060 0.00000 0.00040 0.00035 1.84842 A19 1.98168 -0.00032 0.00000 -0.00229 -0.00283 1.97885 A20 1.90028 -0.00002 0.00000 -0.00458 -0.00471 1.89558 A21 1.91858 0.00049 0.00000 0.00631 0.00654 1.92512 A22 1.86907 -0.00004 0.00000 -0.01661 -0.01641 1.85266 A23 1.91961 0.00031 0.00000 0.01088 0.01090 1.93051 A24 1.87065 -0.00045 0.00000 0.00599 0.00599 1.87664 A25 2.07939 -0.00279 0.00000 -0.02356 -0.02361 2.05578 A26 2.08777 0.00150 0.00000 0.01215 0.01214 2.09991 A27 2.02840 0.00094 0.00000 0.00426 0.00425 2.03265 A28 1.87730 -0.00179 0.00000 -0.00924 -0.00929 1.86801 A29 2.19112 0.00474 0.00000 0.00648 0.00623 2.19735 A30 2.10568 -0.00229 0.00000 -0.00993 -0.01002 2.09566 A31 1.85733 0.00160 0.00000 0.00715 0.00717 1.86450 A32 2.18752 -0.00040 0.00000 -0.00505 -0.00513 2.18239 A33 2.09613 -0.00052 0.00000 0.00546 0.00541 2.10154 A34 1.90510 -0.00023 0.00000 -0.00116 -0.00117 1.90393 A35 2.34435 0.00040 0.00000 0.00520 0.00520 2.34954 A36 2.03373 -0.00017 0.00000 -0.00404 -0.00404 2.02969 A37 1.88504 -0.00050 0.00000 -0.00110 -0.00115 1.88389 A38 1.89945 0.00092 0.00000 0.00451 0.00451 1.90396 A39 2.35830 -0.00016 0.00000 -0.00171 -0.00172 2.35658 A40 2.02540 -0.00075 0.00000 -0.00277 -0.00278 2.02262 A41 1.13966 -0.01344 0.00000 -0.04094 -0.04094 1.09872 D1 0.04019 -0.00006 0.00000 -0.02321 -0.02342 0.01677 D2 3.01737 0.00077 0.00000 -0.00492 -0.00527 3.01210 D3 -2.95236 -0.00021 0.00000 0.00100 0.00083 -2.95153 D4 0.02482 0.00062 0.00000 0.01928 0.01899 0.04380 D5 0.59213 0.00050 0.00000 0.03667 0.03666 0.62879 D6 -3.00315 -0.00013 0.00000 0.02028 0.02043 -2.98272 D7 -2.69761 0.00052 0.00000 0.01085 0.01055 -2.68706 D8 -0.00971 -0.00011 0.00000 -0.00553 -0.00568 -0.01539 D9 -0.55551 0.00062 0.00000 0.02640 0.02629 -0.52922 D10 2.90425 0.00123 0.00000 0.01829 0.01834 2.92259 D11 1.15338 0.00262 0.00000 0.01842 0.01837 1.17175 D12 2.74877 -0.00002 0.00000 0.01142 0.01114 2.75990 D13 -0.07467 0.00059 0.00000 0.00331 0.00319 -0.07147 D14 -1.82553 0.00198 0.00000 0.00345 0.00322 -1.82231 D15 0.40195 -0.00011 0.00000 -0.03805 -0.03800 0.36395 D16 2.54488 0.00085 0.00000 -0.04300 -0.04289 2.50199 D17 -1.72306 0.00037 0.00000 -0.04350 -0.04334 -1.76640 D18 -3.04337 -0.00067 0.00000 -0.03209 -0.03216 -3.07552 D19 -0.90044 0.00029 0.00000 -0.03704 -0.03704 -0.93748 D20 1.11480 -0.00019 0.00000 -0.03754 -0.03750 1.07731 D21 -1.70478 -0.00032 0.00000 -0.05434 -0.05449 -1.75926 D22 0.43815 0.00064 0.00000 -0.05928 -0.05938 0.37878 D23 2.45340 0.00016 0.00000 -0.05978 -0.05983 2.39357 D24 -0.14126 0.00397 0.00000 -0.01001 -0.00992 -0.15118 D25 1.97631 0.00169 0.00000 -0.02514 -0.02529 1.95102 D26 -2.25433 0.00297 0.00000 -0.00737 -0.00731 -2.26164 D27 0.19851 0.00012 0.00000 0.04813 0.04838 0.24689 D28 -1.88181 0.00039 0.00000 0.07372 0.07391 -1.80790 D29 2.35706 0.00067 0.00000 0.06556 0.06570 2.42277 D30 -1.94421 -0.00086 0.00000 0.05078 0.05090 -1.89331 D31 2.25865 -0.00059 0.00000 0.07636 0.07644 2.33509 D32 0.21434 -0.00031 0.00000 0.06820 0.06822 0.28257 D33 2.31579 -0.00065 0.00000 0.05252 0.05260 2.36839 D34 0.23547 -0.00037 0.00000 0.07811 0.07813 0.31361 D35 -1.80884 -0.00009 0.00000 0.06995 0.06992 -1.73892 D36 -0.69947 0.00068 0.00000 -0.04649 -0.04619 -0.74566 D37 2.88076 0.00110 0.00000 -0.03298 -0.03296 2.84780 D38 1.39861 0.00042 0.00000 -0.06496 -0.06468 1.33393 D39 -1.30434 0.00084 0.00000 -0.05145 -0.05146 -1.35580 D40 -2.85747 0.00003 0.00000 -0.06142 -0.06115 -2.91862 D41 0.72277 0.00045 0.00000 -0.04791 -0.04793 0.67484 D42 0.03119 0.00009 0.00000 -0.00497 -0.00494 0.02625 D43 2.61755 0.00124 0.00000 0.01091 0.01086 2.62841 D44 -2.62217 -0.00029 0.00000 0.02500 0.02512 -2.59705 D45 -0.03581 0.00086 0.00000 0.04087 0.04091 0.00511 D46 -0.02575 -0.00030 0.00000 0.01100 0.01097 -0.01478 D47 3.12531 -0.00084 0.00000 0.00845 0.00837 3.13368 D48 2.65619 0.00240 0.00000 -0.01173 -0.01156 2.64463 D49 -0.47594 0.00186 0.00000 -0.01427 -0.01416 -0.49010 D50 -1.92350 0.00451 0.00000 -0.00818 -0.00820 -1.93170 D51 1.76472 0.00360 0.00000 0.02435 0.02437 1.78909 D52 -0.02698 0.00012 0.00000 -0.00274 -0.00272 -0.02970 D53 3.11424 0.00014 0.00000 -0.00858 -0.00858 3.10566 D54 -2.64838 -0.00095 0.00000 -0.01354 -0.01355 -2.66193 D55 0.49284 -0.00092 0.00000 -0.01938 -0.01941 0.47343 D56 0.01098 -0.00035 0.00000 0.00944 0.00941 0.02039 D57 -3.13031 -0.00037 0.00000 0.01411 0.01406 -3.11625 D58 0.00852 0.00041 0.00000 -0.01248 -0.01247 -0.00395 D59 -3.14050 0.00083 0.00000 -0.01048 -0.01044 3.13225 Item Value Threshold Converged? Maximum Force 0.013442 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.160620 0.001800 NO RMS Displacement 0.035826 0.001200 NO Predicted change in Energy=-1.180715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988246 0.638554 -1.162378 2 6 0 1.402567 -0.495487 -0.462592 3 6 0 0.448701 -1.239665 0.227929 4 6 0 -0.769086 -0.595314 0.806803 5 6 0 -1.099184 0.745563 0.157465 6 6 0 -0.365347 0.981695 -1.116985 7 1 0 1.675268 1.143372 -1.858687 8 1 0 2.433180 -0.864639 -0.574310 9 1 0 0.697782 -2.241735 0.614557 10 1 0 -1.648778 -1.287662 0.706275 11 1 0 -0.613361 -0.453279 1.911214 12 1 0 -0.785540 1.570493 0.856994 13 1 0 -2.207836 0.839596 -0.001122 14 1 0 -0.760337 1.776422 -1.771442 15 6 0 -0.721149 -1.841128 -1.533191 16 6 0 -1.157764 -0.645817 -2.139437 17 6 0 -0.370024 -0.486341 -3.396842 18 8 0 0.542255 -1.551014 -3.506145 19 6 0 0.357193 -2.397446 -2.393747 20 8 0 1.075605 -3.383059 -2.348752 21 8 0 -0.358860 0.330539 -4.303791 22 1 0 -1.329845 -2.506855 -0.921495 23 1 0 -2.167211 -0.237340 -2.064291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395497 0.000000 3 C 2.398285 1.393012 0.000000 4 C 2.913472 2.517420 1.494418 0.000000 5 C 2.472004 2.860671 2.518342 1.525961 0.000000 6 C 1.397147 2.394957 2.721380 2.520104 1.489463 7 H 1.100766 2.170094 3.396660 4.012821 3.452638 8 H 2.166390 1.100417 2.173107 3.497787 3.950423 9 H 3.396753 2.169413 1.102573 2.213450 3.515959 10 H 3.762455 3.362216 2.151868 1.123970 2.176522 11 H 3.633761 3.114595 2.140053 1.124344 2.179194 12 H 2.844766 3.285939 3.133059 2.166451 1.126154 13 H 3.406446 3.876907 3.381269 2.186713 1.123877 14 H 2.173303 3.398944 3.815238 3.503221 2.213181 15 C 3.034528 2.732600 2.198147 2.651400 3.113230 16 C 2.685073 3.064263 2.921953 2.972196 2.686099 17 C 2.846597 3.428118 3.791672 4.223950 3.831757 18 O 3.238265 3.334290 3.748200 4.608090 4.625000 19 C 3.336434 2.905102 2.867406 3.841835 4.302118 20 O 4.193864 3.464474 3.409756 4.596948 5.296825 21 O 3.431916 4.305782 4.863557 5.209958 4.541270 22 H 3.914738 3.423781 2.467828 2.637320 3.434470 23 H 3.396697 3.921148 3.619658 3.213422 2.653861 6 7 8 9 10 6 C 0.000000 7 H 2.177239 0.000000 8 H 3.396351 2.501232 0.000000 9 H 3.810378 4.304807 2.514240 0.000000 10 H 3.181424 4.851622 4.298980 2.534761 0.000000 11 H 3.360157 4.690338 3.953285 2.568850 1.794481 12 H 2.102341 3.689571 4.282366 4.097817 2.989472 13 H 2.158728 4.315243 4.977147 4.279752 2.310451 14 H 1.102689 2.518043 4.313570 4.895374 4.039433 15 C 2.875440 3.841354 3.438426 2.605124 2.486369 16 C 2.078973 3.362453 3.923313 3.684357 2.958231 17 C 2.711623 3.033992 3.995967 4.506988 4.371830 18 O 3.598116 3.355228 3.555610 4.181085 4.755467 19 C 3.683854 3.815889 3.157463 3.031524 3.855603 20 O 4.758642 4.592205 3.366615 3.197901 4.598494 21 O 3.252657 3.282821 4.809674 5.650065 5.420630 22 H 3.624701 4.820082 4.120410 2.557542 2.058589 23 H 2.372794 4.088188 4.876182 4.404771 3.007987 11 12 13 14 15 11 H 0.000000 12 H 2.288379 0.000000 13 H 2.805514 1.814799 0.000000 14 H 4.307567 2.636611 2.471219 0.000000 15 C 3.715060 4.166088 3.426917 3.625599 0.000000 16 C 4.091604 3.745554 2.807399 2.482058 1.409587 17 C 5.313734 4.743242 4.082471 2.813249 2.330650 18 O 5.646969 5.526647 5.056006 3.972124 2.360700 19 C 4.822287 5.255254 4.773098 4.365468 1.487570 20 O 5.439075 6.186950 5.841504 5.506743 2.504200 21 O 6.269405 5.324777 4.710712 2.943562 3.538872 22 H 3.571382 4.481524 3.580041 4.403773 1.089897 23 H 4.273842 3.702860 2.327682 2.473922 2.223803 16 17 18 19 20 16 C 0.000000 17 C 1.492326 0.000000 18 O 2.361639 1.406317 0.000000 19 C 2.329801 2.277579 1.410010 0.000000 20 O 3.538962 3.402839 2.231684 1.220481 0.000000 21 O 2.505185 1.220645 2.233492 3.406303 4.435164 22 H 2.230797 3.336326 3.331488 2.241783 2.931039 23 H 1.091551 2.251128 3.338546 3.338744 4.526845 21 22 23 21 O 0.000000 22 H 4.520348 0.000000 23 H 2.933936 2.675418 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 -0.794043 0.645861 1.454962 2 6 0 -0.879228 -0.746940 1.438735 3 6 0 -1.353149 -1.373665 0.288476 4 6 0 -2.347020 -0.706400 -0.606099 5 6 0 -2.377968 0.809717 -0.435841 6 6 0 -1.209805 1.343774 0.318266 7 1 0 -0.261935 1.160331 2.269742 8 1 0 -0.449071 -1.333884 2.264192 9 1 0 -1.241426 -2.463278 0.162277 10 1 0 -2.122394 -0.959178 -1.677992 11 1 0 -3.366279 -1.132074 -0.396190 12 1 0 -3.290485 1.085448 0.163748 13 1 0 -2.466131 1.312810 -1.436953 14 1 0 -1.021476 2.426682 0.230136 15 6 0 0.268465 -0.714237 -1.040949 16 6 0 0.240842 0.694955 -1.022177 17 6 0 1.434761 1.140159 -0.245397 18 8 0 2.130027 0.008904 0.217844 19 6 0 1.453722 -1.137339 -0.247843 20 8 0 1.944939 -2.209848 0.065215 21 8 0 1.909648 2.225149 0.049990 22 1 0 -0.107950 -1.350191 -1.842041 23 1 0 -0.169236 1.324379 -1.814102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2530686 0.8752755 0.6628731 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9796444206 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497166967631E-01 A.U. after 18 cycles Convg = 0.7015D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006234486 -0.003846037 -0.000298071 2 6 0.000604359 0.004454498 -0.000314054 3 6 -0.010937059 -0.003486441 -0.005782712 4 6 0.001543732 0.002265037 -0.000355330 5 6 -0.000862251 0.000039199 0.005415811 6 6 -0.005586761 -0.003117912 -0.002166175 7 1 0.000018721 0.000444310 0.000432534 8 1 -0.000022651 -0.000890831 -0.000008471 9 1 0.000451885 0.000958713 0.000192240 10 1 -0.000091112 0.000444056 0.002060063 11 1 0.001193203 0.001290811 -0.000352322 12 1 -0.002256569 0.000472558 0.001381622 13 1 0.002109729 -0.000681674 0.000646941 14 1 0.000853516 0.000973422 0.000049045 15 6 0.008529460 -0.004157434 0.002183426 16 6 0.001582323 0.006983487 -0.002744568 17 6 -0.000682539 -0.000824325 -0.001612414 18 8 0.000172262 0.000243187 -0.000217737 19 6 -0.000544994 -0.000746490 0.000078278 20 8 0.000157905 -0.000710932 0.000322457 21 8 -0.000127599 0.000589593 -0.000205551 22 1 0.000106782 -0.001248241 0.001707347 23 1 -0.002446825 0.000551446 -0.000412360 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937059 RMS 0.002737787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007856877 RMS 0.002000921 Search for a saddle point. Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- -0.63315 -0.00987 0.00453 0.00729 0.00854 Eigenvalues --- 0.01182 0.01551 0.01797 0.01933 0.02439 Eigenvalues --- 0.02796 0.03673 0.03931 0.04501 0.04574 Eigenvalues --- 0.04892 0.05153 0.05625 0.05931 0.06078 Eigenvalues --- 0.06540 0.06820 0.07578 0.08908 0.09070 Eigenvalues --- 0.09343 0.10964 0.11237 0.11843 0.12278 Eigenvalues --- 0.15177 0.16026 0.18343 0.19035 0.20862 Eigenvalues --- 0.21593 0.22963 0.26564 0.28110 0.28419 Eigenvalues --- 0.30121 0.30642 0.31498 0.32423 0.32665 Eigenvalues --- 0.34658 0.35134 0.35561 0.35834 0.36008 Eigenvalues --- 0.36195 0.37741 0.39985 0.45956 0.51544 Eigenvalues --- 0.55942 0.71372 0.75726 0.88036 1.10350 Eigenvalues --- 1.21086 1.22217 3.399181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 D45 R8 1 0.60651 -0.25083 -0.20832 0.20277 0.19362 R4 R1 D24 D26 D21 1 -0.16515 0.16281 0.15815 0.15673 -0.15031 RFO step: Lambda0=1.597067765D-05 Lambda=-9.91269592D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.04358676 RMS(Int)= 0.00071555 Iteration 2 RMS(Cart)= 0.00112126 RMS(Int)= 0.00014976 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00014976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63711 -0.00324 0.00000 -0.00519 -0.00499 2.63212 R2 2.64023 0.00560 0.00000 0.01279 0.01298 2.65320 R3 2.08015 -0.00006 0.00000 -0.00209 -0.00209 2.07806 R4 2.63241 0.00068 0.00000 0.00306 0.00306 2.63547 R5 2.07949 0.00028 0.00000 0.00085 0.00085 2.08033 R6 2.82404 0.00034 0.00000 -0.01896 -0.01906 2.80498 R7 2.08356 -0.00070 0.00000 -0.00029 -0.00029 2.08327 R8 4.66352 -0.00479 0.00000 -0.03127 -0.03127 4.63225 R9 2.88365 -0.00424 0.00000 -0.00522 -0.00538 2.87827 R10 2.12400 -0.00039 0.00000 0.00077 0.00077 2.12476 R11 2.12470 -0.00002 0.00000 0.00018 0.00018 2.12488 R12 2.81468 0.00318 0.00000 0.00303 0.00294 2.81762 R13 2.12812 0.00058 0.00000 0.00110 0.00110 2.12922 R14 2.12382 -0.00223 0.00000 -0.00395 -0.00395 2.11987 R15 2.08378 0.00037 0.00000 0.00204 0.00204 2.08582 R16 2.66373 0.00786 0.00000 0.00681 0.00680 2.67053 R17 2.81110 -0.00004 0.00000 -0.00414 -0.00414 2.80696 R18 2.05961 0.00635 0.00000 0.01118 0.01118 2.07079 R19 2.82009 0.00073 0.00000 0.00202 0.00201 2.82210 R20 2.06273 0.00244 0.00000 0.00526 0.00526 2.06799 R21 2.65755 0.00077 0.00000 0.00088 0.00089 2.65844 R22 2.30668 0.00055 0.00000 0.00048 0.00048 2.30716 R23 2.66453 0.00118 0.00000 0.00321 0.00322 2.66775 R24 2.30638 0.00068 0.00000 0.00063 0.00063 2.30701 A1 2.06115 -0.00054 0.00000 -0.01429 -0.01437 2.04678 A2 2.09970 0.00033 0.00000 0.01438 0.01441 2.11411 A3 2.10900 0.00038 0.00000 0.00159 0.00160 2.11059 A4 2.07077 -0.00061 0.00000 -0.00038 -0.00064 2.07013 A5 2.09413 0.00120 0.00000 -0.00167 -0.00156 2.09257 A6 2.10881 -0.00064 0.00000 0.00171 0.00185 2.11066 A7 2.11726 -0.00042 0.00000 0.01465 0.01460 2.13186 A8 2.09978 0.00106 0.00000 -0.00599 -0.00596 2.09382 A9 2.13759 -0.00476 0.00000 -0.02424 -0.02469 2.11290 A10 2.02654 -0.00124 0.00000 -0.00973 -0.00969 2.01685 A11 1.38425 0.00727 0.00000 0.02320 0.02361 1.40785 A12 1.42979 -0.00092 0.00000 0.00141 0.00144 1.43122 A13 1.97178 0.00267 0.00000 -0.00425 -0.00493 1.96685 A14 1.91510 0.00010 0.00000 0.00200 0.00208 1.91718 A15 1.89874 -0.00129 0.00000 0.01171 0.01203 1.91076 A16 1.91124 -0.00123 0.00000 -0.00194 -0.00159 1.90964 A17 1.91446 -0.00074 0.00000 -0.00464 -0.00456 1.90990 A18 1.84842 0.00034 0.00000 -0.00272 -0.00286 1.84556 A19 1.97885 -0.00286 0.00000 -0.01159 -0.01217 1.96669 A20 1.89558 0.00088 0.00000 0.00005 0.00019 1.89577 A21 1.92512 -0.00006 0.00000 0.00557 0.00573 1.93085 A22 1.85266 0.00212 0.00000 0.00776 0.00781 1.86047 A23 1.93051 0.00105 0.00000 -0.00181 -0.00151 1.92900 A24 1.87664 -0.00098 0.00000 0.00068 0.00060 1.87724 A25 2.05578 0.00002 0.00000 -0.00015 -0.00056 2.05522 A26 2.09991 -0.00074 0.00000 -0.01226 -0.01215 2.08776 A27 2.03265 0.00022 0.00000 0.00360 0.00367 2.03632 A28 1.86801 -0.00092 0.00000 0.00351 0.00341 1.87142 A29 2.19735 0.00309 0.00000 0.00082 0.00078 2.19813 A30 2.09566 -0.00261 0.00000 -0.01201 -0.01199 2.08367 A31 1.86450 -0.00073 0.00000 -0.00439 -0.00446 1.86004 A32 2.18239 0.00048 0.00000 0.00670 0.00675 2.18914 A33 2.10154 -0.00039 0.00000 0.00086 0.00086 2.10240 A34 1.90393 -0.00001 0.00000 0.00096 0.00092 1.90485 A35 2.34954 -0.00034 0.00000 -0.00384 -0.00382 2.34572 A36 2.02969 0.00035 0.00000 0.00289 0.00291 2.03260 A37 1.88389 0.00132 0.00000 0.00097 0.00092 1.88482 A38 1.90396 0.00033 0.00000 -0.00173 -0.00177 1.90219 A39 2.35658 -0.00063 0.00000 -0.00222 -0.00221 2.35437 A40 2.02262 0.00030 0.00000 0.00391 0.00392 2.02654 A41 1.09872 -0.00011 0.00000 0.02096 0.02096 1.11968 D1 0.01677 0.00193 0.00000 0.01379 0.01376 0.03053 D2 3.01210 0.00145 0.00000 0.01135 0.01127 3.02337 D3 -2.95153 0.00082 0.00000 0.00286 0.00283 -2.94870 D4 0.04380 0.00035 0.00000 0.00042 0.00033 0.04414 D5 0.62879 0.00055 0.00000 0.00740 0.00736 0.63615 D6 -2.98272 -0.00057 0.00000 -0.01203 -0.01197 -2.99470 D7 -2.68706 0.00165 0.00000 0.01971 0.01960 -2.66746 D8 -0.01539 0.00053 0.00000 0.00027 0.00027 -0.01512 D9 -0.52922 -0.00239 0.00000 0.00438 0.00438 -0.52484 D10 2.92259 0.00013 0.00000 0.01018 0.01012 2.93271 D11 1.17175 0.00398 0.00000 0.02995 0.02967 1.20142 D12 2.75990 -0.00207 0.00000 0.00714 0.00720 2.76711 D13 -0.07147 0.00045 0.00000 0.01294 0.01294 -0.05853 D14 -1.82231 0.00430 0.00000 0.03271 0.03249 -1.78982 D15 0.36395 0.00096 0.00000 -0.04633 -0.04647 0.31748 D16 2.50199 0.00130 0.00000 -0.05033 -0.05043 2.45156 D17 -1.76640 0.00104 0.00000 -0.04594 -0.04591 -1.81231 D18 -3.07552 -0.00107 0.00000 -0.05150 -0.05158 -3.12710 D19 -0.93748 -0.00074 0.00000 -0.05550 -0.05554 -0.99302 D20 1.07731 -0.00099 0.00000 -0.05111 -0.05102 1.02629 D21 -1.75926 0.00230 0.00000 -0.03383 -0.03415 -1.79341 D22 0.37878 0.00263 0.00000 -0.03783 -0.03811 0.34067 D23 2.39357 0.00238 0.00000 -0.03344 -0.03360 2.35997 D24 -0.15118 0.00290 0.00000 -0.04915 -0.04885 -0.20003 D25 1.95102 0.00621 0.00000 -0.02084 -0.02111 1.92992 D26 -2.26164 0.00325 0.00000 -0.03763 -0.03766 -2.29930 D27 0.24689 0.00105 0.00000 0.06440 0.06419 0.31107 D28 -1.80790 -0.00044 0.00000 0.06173 0.06171 -1.74619 D29 2.42277 0.00025 0.00000 0.05768 0.05756 2.48032 D30 -1.89331 -0.00002 0.00000 0.06618 0.06607 -1.82724 D31 2.33509 -0.00151 0.00000 0.06351 0.06359 2.39868 D32 0.28257 -0.00082 0.00000 0.05946 0.05944 0.34201 D33 2.36839 0.00069 0.00000 0.07319 0.07297 2.44136 D34 0.31361 -0.00080 0.00000 0.07052 0.07049 0.38409 D35 -1.73892 -0.00011 0.00000 0.06647 0.06634 -1.67258 D36 -0.74566 -0.00147 0.00000 -0.05222 -0.05216 -0.79782 D37 2.84780 -0.00013 0.00000 -0.02929 -0.02918 2.81862 D38 1.33393 -0.00063 0.00000 -0.05370 -0.05382 1.28011 D39 -1.35580 0.00070 0.00000 -0.03077 -0.03083 -1.38663 D40 -2.91862 -0.00006 0.00000 -0.04945 -0.04947 -2.96808 D41 0.67484 0.00128 0.00000 -0.02652 -0.02648 0.64836 D42 0.02625 0.00038 0.00000 0.02328 0.02329 0.04954 D43 2.62841 -0.00097 0.00000 0.02870 0.02871 2.65712 D44 -2.59705 0.00225 0.00000 0.04183 0.04187 -2.55519 D45 0.00511 0.00090 0.00000 0.04724 0.04728 0.05239 D46 -0.01478 -0.00024 0.00000 -0.02000 -0.02002 -0.03480 D47 3.13368 -0.00009 0.00000 -0.01168 -0.01171 3.12197 D48 2.64463 0.00001 0.00000 -0.03307 -0.03303 2.61160 D49 -0.49010 0.00015 0.00000 -0.02474 -0.02472 -0.51481 D50 -1.93170 -0.00080 0.00000 0.00027 0.00030 -1.93141 D51 1.78909 0.00054 0.00000 0.01629 0.01626 1.80535 D52 -0.02970 -0.00039 0.00000 -0.01940 -0.01935 -0.04905 D53 3.10566 -0.00029 0.00000 -0.01856 -0.01855 3.08711 D54 -2.66193 0.00055 0.00000 -0.02680 -0.02675 -2.68867 D55 0.47343 0.00066 0.00000 -0.02596 -0.02594 0.44749 D56 0.02039 0.00028 0.00000 0.00694 0.00696 0.02735 D57 -3.11625 0.00020 0.00000 0.00630 0.00634 -3.10991 D58 -0.00395 0.00000 0.00000 0.00769 0.00769 0.00374 D59 3.13225 -0.00012 0.00000 0.00113 0.00111 3.13336 Item Value Threshold Converged? Maximum Force 0.007857 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.173067 0.001800 NO RMS Displacement 0.043842 0.001200 NO Predicted change in Energy=-9.059234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996451 0.619878 -1.158616 2 6 0 1.395407 -0.503960 -0.438980 3 6 0 0.428249 -1.230553 0.255038 4 6 0 -0.790776 -0.592242 0.811612 5 6 0 -1.080991 0.765651 0.185693 6 6 0 -0.362295 0.969391 -1.104697 7 1 0 1.680534 1.117311 -1.861354 8 1 0 2.424276 -0.882620 -0.538720 9 1 0 0.674733 -2.223605 0.665424 10 1 0 -1.676861 -1.268603 0.664602 11 1 0 -0.677870 -0.474818 1.924188 12 1 0 -0.718203 1.569796 0.886603 13 1 0 -2.184953 0.909555 0.047995 14 1 0 -0.747784 1.764287 -1.766398 15 6 0 -0.686400 -1.836179 -1.550012 16 6 0 -1.160350 -0.652904 -2.160193 17 6 0 -0.410778 -0.505680 -3.443425 18 8 0 0.529510 -1.546579 -3.550387 19 6 0 0.394222 -2.374786 -2.415175 20 8 0 1.141127 -3.338963 -2.361400 21 8 0 -0.450443 0.288866 -4.369553 22 1 0 -1.278117 -2.525260 -0.936948 23 1 0 -2.172211 -0.248529 -2.059270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392858 0.000000 3 C 2.396949 1.394630 0.000000 4 C 2.923219 2.520153 1.484330 0.000000 5 C 2.478746 2.852135 2.503487 1.523113 0.000000 6 C 1.404014 2.388192 2.704366 2.508892 1.491020 7 H 1.099660 2.175538 3.399971 4.021778 3.455443 8 H 2.163435 1.100864 2.176059 3.499182 3.940617 9 H 3.393526 2.167086 1.102417 2.197825 3.499766 10 H 3.746609 3.352820 2.144919 1.124377 2.173156 11 H 3.674968 3.143866 2.140256 1.124438 2.173393 12 H 2.832896 3.244223 3.091145 2.164555 1.126737 13 H 3.414843 3.879968 3.384044 2.186833 1.121785 14 H 2.172884 3.391201 3.799779 3.493023 2.217872 15 C 3.002898 2.709819 2.206225 2.671245 3.152443 16 C 2.697206 3.084907 2.947993 2.995312 2.742586 17 C 2.909902 3.505566 3.861092 4.272848 3.903328 18 O 3.260696 3.393771 3.819867 4.656281 4.679574 19 C 3.302973 2.899604 2.905247 3.872188 4.336256 20 O 4.140053 3.434763 3.435016 4.620036 5.317269 21 O 3.537398 4.414197 4.946470 5.266560 4.623330 22 H 3.887762 3.388415 2.451281 2.651702 3.482712 23 H 3.406718 3.926638 3.617013 3.204445 2.694287 6 7 8 9 10 6 C 0.000000 7 H 2.183474 0.000000 8 H 3.393413 2.510425 0.000000 9 H 3.795258 4.307896 2.511793 0.000000 10 H 3.141198 4.831681 4.291420 2.538114 0.000000 11 H 3.370382 4.735745 3.981900 2.544067 1.792940 12 H 2.110079 3.675588 4.233327 4.047108 3.004133 13 H 2.157398 4.316338 4.980072 4.286691 2.320073 14 H 1.103770 2.514820 4.309903 4.882683 3.996419 15 C 2.859121 3.797686 3.407094 2.628866 2.491521 16 C 2.093515 3.360594 3.941000 3.717357 2.936892 17 C 2.765471 3.083932 4.076386 4.583911 4.365880 18 O 3.620334 3.357678 3.619546 4.272296 4.765656 19 C 3.670584 3.762454 3.141458 3.097035 3.872732 20 O 4.733021 4.516568 3.316965 3.259327 4.624298 21 O 3.336190 3.393884 4.930686 5.738425 5.410409 22 H 3.616554 4.782936 4.069959 2.544054 2.074403 23 H 2.381246 4.092473 4.882810 4.407944 2.950492 11 12 13 14 15 11 H 0.000000 12 H 2.293176 0.000000 13 H 2.776309 1.813984 0.000000 14 H 4.317280 2.660284 2.467396 0.000000 15 C 3.731414 4.187931 3.512599 3.607485 0.000000 16 C 4.116633 3.797216 2.892609 2.483565 1.413184 17 C 5.374343 4.811574 4.164205 2.842313 2.330494 18 O 5.707662 5.563762 5.133153 3.971892 2.358772 19 C 4.856885 5.262979 4.848324 4.342466 1.485377 20 O 5.466108 6.172725 5.909137 5.474044 2.501312 21 O 6.343982 5.416608 4.786284 3.006941 3.538545 22 H 3.570814 4.517557 3.686519 4.401074 1.095815 23 H 4.260540 3.754811 2.404555 2.483182 2.233296 16 17 18 19 20 16 C 0.000000 17 C 1.493391 0.000000 18 O 2.363667 1.406788 0.000000 19 C 2.333792 2.280105 1.411714 0.000000 20 O 3.542907 3.406857 2.236158 1.220817 0.000000 21 O 2.504430 1.220897 2.236112 3.409999 4.441498 22 H 2.239624 3.333678 3.324966 2.237077 2.922998 23 H 1.094335 2.254919 3.347785 3.351749 4.540955 21 22 23 21 O 0.000000 22 H 4.515211 0.000000 23 H 2.930987 2.691193 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 0.783527 -0.584916 1.479744 2 6 0 0.936742 0.796909 1.395265 3 6 0 1.436524 1.342354 0.213020 4 6 0 2.382111 0.602896 -0.660079 5 6 0 2.387855 -0.895007 -0.384165 6 6 0 1.182560 -1.345532 0.369117 7 1 0 0.231317 -1.045869 2.311512 8 1 0 0.536774 1.443026 2.191795 9 1 0 1.383938 2.430336 0.043159 10 1 0 2.125266 0.783061 -1.739798 11 1 0 3.419851 1.012856 -0.520833 12 1 0 3.279641 -1.138754 0.259917 13 1 0 2.492835 -1.472569 -1.340095 14 1 0 0.951870 -2.424400 0.335461 15 6 0 -0.261758 0.685202 -1.032540 16 6 0 -0.280686 -0.727344 -0.994541 17 6 0 -1.506331 -1.116641 -0.235291 18 8 0 -2.156464 0.045513 0.218336 19 6 0 -1.426852 1.162061 -0.244183 20 8 0 -1.870768 2.257725 0.060537 21 8 0 -2.031678 -2.180848 0.051176 22 1 0 0.119960 1.301505 -1.854290 23 1 0 0.127678 -1.388205 -1.765301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589175 0.8578931 0.6520513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7839875051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493432365951E-01 A.U. after 18 cycles Convg = 0.8929D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003346737 -0.000299306 0.000938145 2 6 0.001588971 0.002014769 0.000669834 3 6 -0.002478966 -0.006886665 -0.008209453 4 6 -0.004502638 0.004791683 0.001817780 5 6 0.000025924 -0.000039477 0.000842081 6 6 0.000915874 0.000281129 -0.005654369 7 1 0.000141589 -0.000014554 0.000283587 8 1 -0.000387550 -0.001225645 0.000345581 9 1 0.000793704 -0.000162615 -0.000616099 10 1 -0.000320161 -0.000030473 0.001919821 11 1 0.001773078 0.000770745 -0.000045761 12 1 -0.002000171 0.000518857 0.000370997 13 1 0.000900067 -0.000949875 0.000526022 14 1 0.000386322 0.000279389 0.000823707 15 6 0.001882957 -0.004429285 0.004801546 16 6 0.003013772 0.003834817 0.001861214 17 6 0.000143145 0.000894511 0.001037990 18 8 0.000017905 -0.000180158 0.000364260 19 6 -0.000249599 -0.000458718 -0.001650582 20 8 -0.000096397 0.000611654 -0.000404316 21 8 0.000232927 -0.000426892 0.000450434 22 1 0.001707207 0.001703450 -0.000101596 23 1 -0.000141226 -0.000597339 -0.000370821 ------------------------------------------------------------------- Cartesian Forces: Max 0.008209453 RMS 0.002166640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026831195 RMS 0.002879018 Search for a saddle point. Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.63323 -0.00701 0.00455 0.00734 0.00861 Eigenvalues --- 0.01177 0.01700 0.01785 0.01955 0.02505 Eigenvalues --- 0.02805 0.03672 0.03967 0.04505 0.04573 Eigenvalues --- 0.04892 0.05227 0.05663 0.05931 0.06129 Eigenvalues --- 0.06554 0.06821 0.07595 0.08923 0.09057 Eigenvalues --- 0.09334 0.10950 0.11233 0.11844 0.12260 Eigenvalues --- 0.15188 0.16032 0.18234 0.19475 0.20847 Eigenvalues --- 0.21565 0.23273 0.26507 0.28074 0.28348 Eigenvalues --- 0.30100 0.30601 0.31506 0.32421 0.32664 Eigenvalues --- 0.34652 0.35131 0.35549 0.35846 0.35995 Eigenvalues --- 0.36194 0.37720 0.39967 0.45949 0.51495 Eigenvalues --- 0.55904 0.71357 0.75659 0.87841 1.11130 Eigenvalues --- 1.21085 1.22254 3.384641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.60277 -0.25126 -0.21051 0.20012 0.18767 D24 R4 D26 R1 A29 1 0.17031 -0.16545 0.16526 0.16264 0.13876 RFO step: Lambda0=6.057516269D-04 Lambda=-7.09286229D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03033432 RMS(Int)= 0.00051982 Iteration 2 RMS(Cart)= 0.00068110 RMS(Int)= 0.00009991 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00145 0.00000 -0.00009 -0.00002 2.63210 R2 2.65320 -0.00071 0.00000 0.00406 0.00409 2.65729 R3 2.07806 -0.00010 0.00000 -0.00018 -0.00018 2.07788 R4 2.63547 -0.00026 0.00000 -0.00119 -0.00115 2.63432 R5 2.08033 0.00003 0.00000 -0.00114 -0.00114 2.07919 R6 2.80498 0.00605 0.00000 -0.00891 -0.00893 2.79605 R7 2.08327 0.00009 0.00000 -0.00021 -0.00021 2.08306 R8 4.63225 -0.00795 0.00000 0.00556 0.00556 4.63781 R9 2.87827 -0.00006 0.00000 -0.00154 -0.00161 2.87666 R10 2.12476 0.00002 0.00000 0.00002 0.00002 2.12478 R11 2.12488 0.00021 0.00000 0.00080 0.00080 2.12568 R12 2.81762 0.00267 0.00000 -0.00008 -0.00011 2.81751 R13 2.12922 -0.00004 0.00000 -0.00067 -0.00067 2.12855 R14 2.11987 -0.00107 0.00000 0.00158 0.00158 2.12145 R15 2.08582 -0.00043 0.00000 0.00180 0.00180 2.08762 R16 2.67053 0.00102 0.00000 0.00134 0.00137 2.67190 R17 2.80696 0.00099 0.00000 -0.00536 -0.00536 2.80160 R18 2.07079 -0.00129 0.00000 -0.00436 -0.00436 2.06643 R19 2.82210 -0.00108 0.00000 0.00386 0.00386 2.82596 R20 2.06799 -0.00012 0.00000 0.00352 0.00352 2.07152 R21 2.65844 -0.00034 0.00000 -0.00123 -0.00125 2.65719 R22 2.30716 -0.00063 0.00000 0.00019 0.00019 2.30735 R23 2.66775 -0.00056 0.00000 0.00233 0.00230 2.67006 R24 2.30701 -0.00056 0.00000 0.00039 0.00039 2.30740 A1 2.04678 0.00220 0.00000 0.00142 0.00134 2.04812 A2 2.11411 -0.00133 0.00000 0.00104 0.00110 2.11521 A3 2.11059 -0.00089 0.00000 -0.00207 -0.00204 2.10856 A4 2.07013 -0.00023 0.00000 -0.00437 -0.00447 2.06566 A5 2.09257 0.00130 0.00000 -0.00702 -0.00702 2.08555 A6 2.11066 -0.00117 0.00000 0.01347 0.01348 2.12414 A7 2.13186 -0.00222 0.00000 -0.00020 -0.00041 2.13145 A8 2.09382 0.00028 0.00000 0.00476 0.00485 2.09867 A9 2.11290 -0.00316 0.00000 -0.00715 -0.00710 2.10579 A10 2.01685 0.00183 0.00000 -0.00486 -0.00474 2.01211 A11 1.40785 0.00302 0.00000 0.00055 0.00059 1.40844 A12 1.43122 0.00134 0.00000 0.00599 0.00600 1.43722 A13 1.96685 0.00079 0.00000 0.00896 0.00851 1.97536 A14 1.91718 0.00042 0.00000 -0.00131 -0.00117 1.91601 A15 1.91076 -0.00109 0.00000 -0.00550 -0.00537 1.90539 A16 1.90964 -0.00092 0.00000 -0.00132 -0.00123 1.90841 A17 1.90990 0.00065 0.00000 -0.00390 -0.00370 1.90620 A18 1.84556 0.00010 0.00000 0.00263 0.00255 1.84811 A19 1.96669 0.00005 0.00000 0.00014 -0.00039 1.96630 A20 1.89577 0.00042 0.00000 0.00029 0.00044 1.89621 A21 1.93085 -0.00088 0.00000 0.00195 0.00207 1.93292 A22 1.86047 0.00036 0.00000 0.00636 0.00652 1.86699 A23 1.92900 0.00055 0.00000 -0.00816 -0.00800 1.92101 A24 1.87724 -0.00048 0.00000 -0.00028 -0.00034 1.87690 A25 2.05522 -0.00171 0.00000 0.01099 0.01079 2.06600 A26 2.08776 0.00105 0.00000 -0.00835 -0.00829 2.07946 A27 2.03632 0.00027 0.00000 -0.00151 -0.00135 2.03497 A28 1.87142 -0.00114 0.00000 0.00509 0.00507 1.87649 A29 2.19813 0.00264 0.00000 -0.00675 -0.00695 2.19118 A30 2.08367 -0.00024 0.00000 0.01344 0.01338 2.09705 A31 1.86004 0.00059 0.00000 -0.00465 -0.00466 1.85537 A32 2.18914 -0.00055 0.00000 0.00252 0.00238 2.19151 A33 2.10240 0.00003 0.00000 -0.00861 -0.00870 2.09370 A34 1.90485 0.00008 0.00000 0.00108 0.00110 1.90595 A35 2.34572 0.00016 0.00000 -0.00294 -0.00295 2.34278 A36 2.03260 -0.00024 0.00000 0.00187 0.00186 2.03446 A37 1.88482 0.00017 0.00000 0.00058 0.00056 1.88538 A38 1.90219 0.00029 0.00000 -0.00191 -0.00189 1.90030 A39 2.35437 0.00040 0.00000 0.00117 0.00116 2.35554 A40 2.02654 -0.00068 0.00000 0.00071 0.00070 2.02724 A41 1.11968 -0.02683 0.00000 0.01388 0.01388 1.13356 D1 0.03053 0.00022 0.00000 -0.01019 -0.01018 0.02035 D2 3.02337 -0.00065 0.00000 0.00667 0.00667 3.03004 D3 -2.94870 0.00041 0.00000 -0.01271 -0.01279 -2.96149 D4 0.04414 -0.00047 0.00000 0.00414 0.00406 0.04819 D5 0.63615 0.00089 0.00000 -0.00605 -0.00625 0.62990 D6 -2.99470 0.00009 0.00000 -0.00388 -0.00403 -2.99872 D7 -2.66746 0.00066 0.00000 -0.00322 -0.00334 -2.67080 D8 -0.01512 -0.00014 0.00000 -0.00106 -0.00112 -0.01624 D9 -0.52484 -0.00088 0.00000 -0.00881 -0.00865 -0.53349 D10 2.93271 -0.00076 0.00000 -0.00684 -0.00667 2.92604 D11 1.20142 -0.00061 0.00000 -0.01341 -0.01330 1.18811 D12 2.76711 -0.00021 0.00000 -0.02402 -0.02403 2.74307 D13 -0.05853 -0.00009 0.00000 -0.02204 -0.02205 -0.08058 D14 -1.78982 0.00006 0.00000 -0.02862 -0.02869 -1.81851 D15 0.31748 0.00078 0.00000 0.04581 0.04589 0.36337 D16 2.45156 0.00045 0.00000 0.04936 0.04936 2.50092 D17 -1.81231 0.00019 0.00000 0.04864 0.04872 -1.76360 D18 -3.12710 0.00044 0.00000 0.04551 0.04559 -3.08152 D19 -0.99302 0.00011 0.00000 0.04906 0.04905 -0.94397 D20 1.02629 -0.00015 0.00000 0.04834 0.04841 1.07470 D21 -1.79341 0.00306 0.00000 0.05404 0.05408 -1.73933 D22 0.34067 0.00273 0.00000 0.05759 0.05755 0.39822 D23 2.35997 0.00247 0.00000 0.05687 0.05691 2.41688 D24 -0.20003 0.00048 0.00000 0.02375 0.02384 -0.17619 D25 1.92992 -0.00089 0.00000 0.02254 0.02243 1.95234 D26 -2.29930 -0.00007 0.00000 0.01578 0.01581 -2.28350 D27 0.31107 0.00015 0.00000 -0.05907 -0.05905 0.25202 D28 -1.74619 -0.00061 0.00000 -0.06723 -0.06720 -1.81339 D29 2.48032 0.00024 0.00000 -0.06820 -0.06826 2.41207 D30 -1.82724 -0.00027 0.00000 -0.06257 -0.06250 -1.88975 D31 2.39868 -0.00102 0.00000 -0.07073 -0.07065 2.32803 D32 0.34201 -0.00018 0.00000 -0.07170 -0.07171 0.27030 D33 2.44136 -0.00024 0.00000 -0.06282 -0.06282 2.37854 D34 0.38409 -0.00100 0.00000 -0.07097 -0.07096 0.31313 D35 -1.67258 -0.00015 0.00000 -0.07194 -0.07202 -1.74460 D36 -0.79782 -0.00042 0.00000 0.04505 0.04503 -0.75279 D37 2.81862 0.00012 0.00000 0.04501 0.04493 2.86355 D38 1.28011 0.00036 0.00000 0.04958 0.04956 1.32967 D39 -1.38663 0.00090 0.00000 0.04954 0.04946 -1.33717 D40 -2.96808 0.00028 0.00000 0.04861 0.04866 -2.91942 D41 0.64836 0.00082 0.00000 0.04857 0.04856 0.69692 D42 0.04954 0.00026 0.00000 -0.00250 -0.00250 0.04704 D43 2.65712 0.00048 0.00000 -0.02551 -0.02559 2.63152 D44 -2.55519 -0.00182 0.00000 -0.02966 -0.02954 -2.58473 D45 0.05239 -0.00160 0.00000 -0.05267 -0.05263 -0.00024 D46 -0.03480 -0.00040 0.00000 -0.00008 -0.00010 -0.03489 D47 3.12197 -0.00116 0.00000 0.00142 0.00137 3.12334 D48 2.61160 0.00260 0.00000 0.01783 0.01798 2.62958 D49 -0.51481 0.00183 0.00000 0.01934 0.01944 -0.49537 D50 -1.93141 0.00733 0.00000 0.00523 0.00522 -1.92618 D51 1.80535 0.00511 0.00000 -0.02161 -0.02161 1.78374 D52 -0.04905 -0.00006 0.00000 0.00437 0.00438 -0.04467 D53 3.08711 -0.00001 0.00000 0.00712 0.00714 3.09425 D54 -2.68867 -0.00003 0.00000 0.02196 0.02191 -2.66677 D55 0.44749 0.00001 0.00000 0.02472 0.02467 0.47216 D56 0.02735 -0.00021 0.00000 -0.00423 -0.00426 0.02309 D57 -3.10991 -0.00025 0.00000 -0.00642 -0.00646 -3.11637 D58 0.00374 0.00040 0.00000 0.00267 0.00270 0.00644 D59 3.13336 0.00101 0.00000 0.00150 0.00156 3.13492 Item Value Threshold Converged? Maximum Force 0.026831 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.138076 0.001800 NO RMS Displacement 0.030300 0.001200 NO Predicted change in Energy=-7.354125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995675 0.611292 -1.157966 2 6 0 1.399429 -0.514865 -0.444676 3 6 0 0.434059 -1.235482 0.256803 4 6 0 -0.766477 -0.589463 0.831782 5 6 0 -1.096466 0.747349 0.182688 6 6 0 -0.365471 0.959400 -1.099358 7 1 0 1.676343 1.115714 -1.858890 8 1 0 2.431678 -0.881033 -0.549349 9 1 0 0.670704 -2.233479 0.660640 10 1 0 -1.650746 -1.277545 0.737669 11 1 0 -0.611083 -0.436872 1.935361 12 1 0 -0.782608 1.573806 0.880684 13 1 0 -2.202280 0.846565 0.016520 14 1 0 -0.744617 1.761100 -1.758093 15 6 0 -0.702130 -1.824684 -1.562019 16 6 0 -1.161774 -0.635786 -2.173892 17 6 0 -0.393626 -0.495908 -3.449318 18 8 0 0.534390 -1.547683 -3.548024 19 6 0 0.379898 -2.374986 -2.413087 20 8 0 1.115772 -3.347418 -2.351760 21 8 0 -0.412631 0.303920 -4.371677 22 1 0 -1.303070 -2.491813 -0.937862 23 1 0 -2.178492 -0.232675 -2.100149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392849 0.000000 3 C 2.393233 1.394024 0.000000 4 C 2.916520 2.515165 1.479604 0.000000 5 C 2.488558 2.866402 2.505917 1.522262 0.000000 6 C 1.406176 2.391011 2.701098 2.507804 1.490960 7 H 1.099565 2.176113 3.398169 4.014313 3.462977 8 H 2.158600 1.100261 2.183116 3.495816 3.954151 9 H 3.391999 2.169423 1.102308 2.190335 3.498094 10 H 3.763600 3.359045 2.139956 1.124386 2.171503 11 H 3.639917 3.116539 2.132523 1.124864 2.170216 12 H 2.871379 3.298546 3.124356 2.163881 1.126382 13 H 3.414921 3.877950 3.367928 2.188231 1.122621 14 H 2.170444 3.391462 3.798499 3.497581 2.217684 15 C 2.996628 2.716732 2.224005 2.694474 3.132867 16 C 2.691078 3.092664 2.968939 3.031910 2.733276 17 C 2.899369 3.499039 3.868768 4.298323 3.902709 18 O 3.253665 3.383161 3.818933 4.668313 4.673872 19 C 3.297327 2.893809 2.903397 3.877040 4.320494 20 O 4.136539 3.426484 3.424852 4.613471 5.299485 21 O 3.522178 4.401738 4.950704 5.291438 4.626716 22 H 3.868066 3.384532 2.454222 2.653018 3.433728 23 H 3.416918 3.952435 3.658725 3.273729 2.709718 6 7 8 9 10 6 C 0.000000 7 H 2.184108 0.000000 8 H 3.393191 2.504481 0.000000 9 H 3.790214 4.310039 2.528678 0.000000 10 H 3.167100 4.851735 4.298816 2.511747 0.000000 11 H 3.349540 4.694591 3.953411 2.548664 1.795019 12 H 2.114726 3.709657 4.289855 4.081170 2.984010 13 H 2.152158 4.316633 4.977787 4.260938 2.309997 14 H 1.104720 2.507535 4.304739 4.879556 4.035252 15 C 2.842273 3.793574 3.425891 2.644239 2.547116 16 C 2.081668 3.349909 3.951226 3.734323 3.021280 17 C 2.764240 3.067826 4.066999 4.587342 4.440965 18 O 3.618174 3.354238 3.610565 4.266352 4.818191 19 C 3.660544 3.764689 3.148843 3.090694 3.905785 20 O 4.723480 4.525119 3.326161 3.242454 4.634930 21 O 3.337656 3.367034 4.909623 5.739009 5.489934 22 H 3.579950 4.768589 4.085816 2.552984 2.098269 23 H 2.389492 4.090980 4.907038 4.443320 3.069769 11 12 13 14 15 11 H 0.000000 12 H 2.276969 0.000000 13 H 2.803759 1.814147 0.000000 14 H 4.300060 2.645688 2.471924 0.000000 15 C 3.763772 4.186049 3.446418 3.591392 0.000000 16 C 4.150757 3.788997 2.842168 2.468192 1.413909 17 C 5.389391 4.814970 4.133460 2.842098 2.328673 18 O 5.710826 5.575987 5.091931 3.973381 2.355829 19 C 4.862852 5.271935 4.790513 4.335984 1.482543 20 O 5.461934 6.186355 5.848736 5.469044 2.499436 21 O 6.353494 5.416344 4.770071 3.010716 3.536798 22 H 3.599589 4.484111 3.586668 4.367141 1.093509 23 H 4.334029 3.754628 2.376049 2.479544 2.236900 16 17 18 19 20 16 C 0.000000 17 C 1.495436 0.000000 18 O 2.365750 1.406125 0.000000 19 C 2.336404 2.281019 1.412934 0.000000 20 O 3.545674 3.407935 2.237878 1.221022 0.000000 21 O 2.504900 1.220996 2.236892 3.411849 4.443911 22 H 2.234406 3.334387 3.328752 2.241053 2.929499 23 H 1.096199 2.252842 3.344447 3.351535 4.540607 21 22 23 21 O 0.000000 22 H 4.516646 0.000000 23 H 2.926780 2.687189 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 0.770556 -0.597193 1.472572 2 6 0 0.931946 0.784446 1.401475 3 6 0 1.449740 1.330996 0.228243 4 6 0 2.406217 0.594684 -0.627459 5 6 0 2.371636 -0.911060 -0.406510 6 6 0 1.168217 -1.352396 0.355045 7 1 0 0.215846 -1.063954 2.299298 8 1 0 0.536745 1.418255 2.209359 9 1 0 1.403408 2.418574 0.054720 10 1 0 2.197843 0.817184 -1.709734 11 1 0 3.446550 0.974107 -0.429812 12 1 0 3.272340 -1.206530 0.201903 13 1 0 2.430159 -1.458059 -1.385104 14 1 0 0.929923 -2.430601 0.321900 15 6 0 -0.255367 0.674162 -1.039582 16 6 0 -0.291757 -0.738603 -0.995907 17 6 0 -1.522258 -1.103366 -0.228349 18 8 0 -2.155315 0.070966 0.215919 19 6 0 -1.408994 1.174691 -0.254376 20 8 0 -1.836029 2.279209 0.043245 21 8 0 -2.057968 -2.159073 0.070530 22 1 0 0.155267 1.274568 -1.856071 23 1 0 0.086789 -1.410523 -1.774932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590164 0.8583297 0.6519972 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7658761299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495768310163E-01 A.U. after 13 cycles Convg = 0.5590D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005471127 0.000829439 0.001888155 2 6 0.001292214 0.003621678 0.000710179 3 6 0.000266367 -0.008216457 -0.009456060 4 6 -0.007495771 0.004937224 0.002790811 5 6 0.000565885 0.000553959 -0.000493971 6 6 0.002172090 0.000522245 -0.007378642 7 1 0.000116839 -0.000054586 0.000225025 8 1 -0.000576202 -0.002546252 0.000426339 9 1 0.001374260 -0.000412161 -0.000920044 10 1 -0.000252729 -0.000270392 0.001662131 11 1 0.001452722 0.000400444 0.000165574 12 1 -0.001749444 0.000561024 -0.000013779 13 1 0.001104198 -0.000875640 0.001111325 14 1 0.000322207 0.000351257 0.001374377 15 6 0.000425525 -0.002274981 0.006851418 16 6 0.003965460 0.002759023 0.001095295 17 6 -0.000048474 0.001241053 0.001293162 18 8 0.000259322 -0.000371196 0.000520799 19 6 -0.000318754 -0.000567409 -0.002317487 20 8 -0.000213556 0.001057712 -0.000640517 21 8 0.000297714 -0.000786229 0.000449025 22 1 0.001343120 0.000285978 0.000270600 23 1 0.001168134 -0.000745733 0.000386283 ------------------------------------------------------------------- Cartesian Forces: Max 0.009456060 RMS 0.002615021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031312042 RMS 0.003400895 Search for a saddle point. Step number 26 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 Eigenvalues --- -0.63024 0.00151 0.00335 0.00674 0.00763 Eigenvalues --- 0.01028 0.01206 0.01899 0.02191 0.02503 Eigenvalues --- 0.02839 0.03674 0.03970 0.04499 0.04551 Eigenvalues --- 0.04890 0.05224 0.05623 0.05943 0.06138 Eigenvalues --- 0.06662 0.07016 0.07533 0.08961 0.09026 Eigenvalues --- 0.09331 0.10716 0.11255 0.11763 0.12234 Eigenvalues --- 0.15504 0.16080 0.18355 0.20305 0.21340 Eigenvalues --- 0.21678 0.26054 0.26555 0.28128 0.28724 Eigenvalues --- 0.30107 0.30790 0.32196 0.32500 0.32831 Eigenvalues --- 0.34662 0.35139 0.35558 0.35893 0.36195 Eigenvalues --- 0.36309 0.38158 0.40063 0.45953 0.51792 Eigenvalues --- 0.56079 0.72028 0.75723 0.88056 1.15285 Eigenvalues --- 1.21088 1.22591 3.406591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R2 R8 D45 1 0.57650 -0.25322 -0.21758 0.21570 0.18895 D24 D26 R4 R1 D21 1 0.18222 0.17501 -0.16528 0.16378 -0.15072 RFO step: Lambda0=5.966001318D-04 Lambda=-2.21955289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03231249 RMS(Int)= 0.00055673 Iteration 2 RMS(Cart)= 0.00071479 RMS(Int)= 0.00011664 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00241 0.00000 -0.00005 0.00009 2.63220 R2 2.65729 -0.00227 0.00000 -0.00762 -0.00746 2.64983 R3 2.07788 -0.00010 0.00000 0.00040 0.00040 2.07828 R4 2.63432 -0.00045 0.00000 0.00131 0.00129 2.63561 R5 2.07919 0.00027 0.00000 0.00111 0.00111 2.08030 R6 2.79605 0.00847 0.00000 0.01152 0.01144 2.80749 R7 2.08306 0.00033 0.00000 0.00093 0.00093 2.08399 R8 4.63781 -0.00902 0.00000 -0.02860 -0.02860 4.60920 R9 2.87666 0.00151 0.00000 0.00929 0.00916 2.88582 R10 2.12478 0.00023 0.00000 -0.00112 -0.00112 2.12366 R11 2.12568 0.00042 0.00000 0.00082 0.00082 2.12650 R12 2.81751 0.00257 0.00000 -0.00728 -0.00734 2.81017 R13 2.12855 -0.00008 0.00000 -0.00092 -0.00092 2.12764 R14 2.12145 -0.00133 0.00000 0.00243 0.00243 2.12387 R15 2.08762 -0.00068 0.00000 -0.00026 -0.00026 2.08736 R16 2.67190 -0.00038 0.00000 -0.00247 -0.00246 2.66944 R17 2.80160 0.00155 0.00000 0.00309 0.00309 2.80469 R18 2.06643 -0.00113 0.00000 -0.00475 -0.00475 2.06168 R19 2.82596 -0.00129 0.00000 -0.00160 -0.00159 2.82437 R20 2.07152 -0.00133 0.00000 -0.00377 -0.00377 2.06775 R21 2.65719 -0.00069 0.00000 -0.00042 -0.00042 2.65678 R22 2.30735 -0.00086 0.00000 -0.00066 -0.00066 2.30669 R23 2.67006 -0.00106 0.00000 -0.00378 -0.00379 2.66627 R24 2.30740 -0.00100 0.00000 -0.00038 -0.00038 2.30702 A1 2.04812 0.00276 0.00000 0.00602 0.00593 2.05405 A2 2.11521 -0.00157 0.00000 -0.00150 -0.00146 2.11374 A3 2.10856 -0.00125 0.00000 -0.00387 -0.00383 2.10472 A4 2.06566 0.00038 0.00000 0.00506 0.00479 2.07045 A5 2.08555 0.00212 0.00000 0.00988 0.01000 2.09554 A6 2.12414 -0.00261 0.00000 -0.01503 -0.01489 2.10925 A7 2.13145 -0.00284 0.00000 -0.01046 -0.01055 2.12090 A8 2.09867 0.00013 0.00000 -0.00315 -0.00305 2.09563 A9 2.10579 -0.00206 0.00000 0.02056 0.02028 2.12607 A10 2.01211 0.00266 0.00000 0.01610 0.01607 2.02817 A11 1.40844 0.00179 0.00000 -0.01682 -0.01648 1.39197 A12 1.43722 0.00149 0.00000 -0.00655 -0.00637 1.43086 A13 1.97536 -0.00025 0.00000 -0.00559 -0.00608 1.96928 A14 1.91601 0.00057 0.00000 0.00558 0.00564 1.92165 A15 1.90539 -0.00079 0.00000 -0.00330 -0.00308 1.90232 A16 1.90841 -0.00030 0.00000 0.00476 0.00507 1.91348 A17 1.90620 0.00092 0.00000 -0.00089 -0.00092 1.90528 A18 1.84811 -0.00013 0.00000 -0.00027 -0.00034 1.84777 A19 1.96630 0.00125 0.00000 0.01715 0.01675 1.98305 A20 1.89621 0.00028 0.00000 0.00394 0.00393 1.90014 A21 1.93292 -0.00139 0.00000 -0.01732 -0.01718 1.91573 A22 1.86699 -0.00030 0.00000 -0.00149 -0.00156 1.86543 A23 1.92101 0.00048 0.00000 0.00135 0.00164 1.92265 A24 1.87690 -0.00035 0.00000 -0.00391 -0.00398 1.87293 A25 2.06600 -0.00229 0.00000 -0.00167 -0.00195 2.06406 A26 2.07946 0.00162 0.00000 -0.00188 -0.00181 2.07765 A27 2.03497 0.00017 0.00000 -0.00372 -0.00368 2.03129 A28 1.87649 -0.00183 0.00000 -0.00334 -0.00344 1.87305 A29 2.19118 0.00440 0.00000 0.00603 0.00598 2.19716 A30 2.09705 -0.00126 0.00000 0.00664 0.00658 2.10363 A31 1.85537 0.00127 0.00000 0.00164 0.00162 1.85699 A32 2.19151 -0.00115 0.00000 -0.00183 -0.00186 2.18965 A33 2.09370 0.00013 0.00000 -0.00552 -0.00552 2.08818 A34 1.90595 0.00000 0.00000 0.00019 0.00016 1.90611 A35 2.34278 0.00048 0.00000 0.00328 0.00327 2.34605 A36 2.03446 -0.00047 0.00000 -0.00349 -0.00350 2.03096 A37 1.88538 -0.00020 0.00000 -0.00118 -0.00123 1.88415 A38 1.90030 0.00075 0.00000 0.00194 0.00189 1.90220 A39 2.35554 0.00048 0.00000 0.00268 0.00269 2.35822 A40 2.02724 -0.00122 0.00000 -0.00452 -0.00450 2.02274 A41 1.13356 -0.03131 0.00000 0.00384 0.00384 1.13740 D1 0.02035 -0.00025 0.00000 -0.01340 -0.01345 0.00691 D2 3.03004 -0.00138 0.00000 -0.01528 -0.01542 3.01462 D3 -2.96149 0.00029 0.00000 -0.01770 -0.01767 -2.97916 D4 0.04819 -0.00084 0.00000 -0.01958 -0.01964 0.02855 D5 0.62990 0.00107 0.00000 -0.00358 -0.00350 0.62640 D6 -2.99872 0.00000 0.00000 -0.02068 -0.02063 -3.01935 D7 -2.67080 0.00050 0.00000 0.00093 0.00092 -2.66988 D8 -0.01624 -0.00057 0.00000 -0.01618 -0.01621 -0.03244 D9 -0.53349 -0.00038 0.00000 -0.00772 -0.00783 -0.54132 D10 2.92604 -0.00070 0.00000 -0.01997 -0.02011 2.90593 D11 1.18811 -0.00139 0.00000 -0.02313 -0.02333 1.16478 D12 2.74307 0.00040 0.00000 -0.00782 -0.00783 2.73524 D13 -0.08058 0.00008 0.00000 -0.02007 -0.02011 -0.10069 D14 -1.81851 -0.00061 0.00000 -0.02322 -0.02333 -1.84184 D15 0.36337 0.00047 0.00000 0.04335 0.04314 0.40652 D16 2.50092 0.00033 0.00000 0.04971 0.04958 2.55050 D17 -1.76360 0.00004 0.00000 0.05063 0.05057 -1.71303 D18 -3.08152 0.00041 0.00000 0.05204 0.05195 -3.02957 D19 -0.94397 0.00026 0.00000 0.05840 0.05839 -0.88558 D20 1.07470 -0.00002 0.00000 0.05933 0.05938 1.13408 D21 -1.73933 0.00230 0.00000 0.03130 0.03103 -1.70830 D22 0.39822 0.00216 0.00000 0.03766 0.03746 0.43568 D23 2.41688 0.00187 0.00000 0.03859 0.03846 2.45534 D24 -0.17619 0.00104 0.00000 0.03627 0.03642 -0.13977 D25 1.95234 -0.00159 0.00000 0.01757 0.01740 1.96974 D26 -2.28350 0.00038 0.00000 0.03994 0.03996 -2.24353 D27 0.25202 0.00010 0.00000 -0.05470 -0.05483 0.19719 D28 -1.81339 -0.00047 0.00000 -0.06588 -0.06591 -1.87929 D29 2.41207 0.00060 0.00000 -0.05342 -0.05353 2.35854 D30 -1.88975 -0.00023 0.00000 -0.06152 -0.06159 -1.95134 D31 2.32803 -0.00081 0.00000 -0.07270 -0.07267 2.25536 D32 0.27030 0.00026 0.00000 -0.06024 -0.06029 0.21001 D33 2.37854 -0.00042 0.00000 -0.06334 -0.06348 2.31505 D34 0.31313 -0.00100 0.00000 -0.07452 -0.07456 0.23857 D35 -1.74460 0.00007 0.00000 -0.06206 -0.06219 -1.80678 D36 -0.75279 -0.00040 0.00000 0.03940 0.03951 -0.71328 D37 2.86355 0.00022 0.00000 0.05559 0.05568 2.91924 D38 1.32967 0.00049 0.00000 0.05332 0.05329 1.38296 D39 -1.33717 0.00111 0.00000 0.06950 0.06947 -1.26770 D40 -2.91942 0.00015 0.00000 0.04855 0.04855 -2.87087 D41 0.69692 0.00077 0.00000 0.06473 0.06473 0.76165 D42 0.04704 0.00036 0.00000 0.01650 0.01647 0.06351 D43 2.63152 0.00098 0.00000 0.00479 0.00476 2.63628 D44 -2.58473 -0.00152 0.00000 -0.00348 -0.00349 -2.58821 D45 -0.00024 -0.00090 0.00000 -0.01520 -0.01520 -0.01544 D46 -0.03489 -0.00051 0.00000 -0.02184 -0.02184 -0.05673 D47 3.12334 -0.00147 0.00000 -0.03007 -0.03007 3.09327 D48 2.62958 0.00323 0.00000 -0.00314 -0.00315 2.62643 D49 -0.49537 0.00227 0.00000 -0.01136 -0.01138 -0.50675 D50 -1.92618 0.00882 0.00000 0.00622 0.00626 -1.91992 D51 1.78374 0.00658 0.00000 -0.01346 -0.01350 1.77024 D52 -0.04467 -0.00013 0.00000 -0.00611 -0.00613 -0.05080 D53 3.09425 -0.00010 0.00000 -0.01715 -0.01717 3.07708 D54 -2.66677 -0.00019 0.00000 0.00357 0.00355 -2.66322 D55 0.47216 -0.00016 0.00000 -0.00747 -0.00749 0.46466 D56 0.02309 -0.00024 0.00000 -0.00760 -0.00760 0.01549 D57 -3.11637 -0.00027 0.00000 0.00124 0.00119 -3.11517 D58 0.00644 0.00048 0.00000 0.01793 0.01794 0.02438 D59 3.13492 0.00125 0.00000 0.02448 0.02446 -3.12381 Item Value Threshold Converged? Maximum Force 0.031312 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.136508 0.001800 NO RMS Displacement 0.032218 0.001200 NO Predicted change in Energy=-8.614096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001328 0.628868 -1.143297 2 6 0 1.405446 -0.507299 -0.446174 3 6 0 0.443867 -1.245193 0.243813 4 6 0 -0.755705 -0.597649 0.834488 5 6 0 -1.106819 0.726667 0.159969 6 6 0 -0.358253 0.969549 -1.101796 7 1 0 1.689443 1.153948 -1.821748 8 1 0 2.436536 -0.879230 -0.548092 9 1 0 0.683647 -2.255960 0.613976 10 1 0 -1.636256 -1.293833 0.780911 11 1 0 -0.572415 -0.417070 1.929974 12 1 0 -0.850846 1.570805 0.859649 13 1 0 -2.213382 0.774327 -0.030841 14 1 0 -0.723893 1.794892 -1.738368 15 6 0 -0.716419 -1.813982 -1.554688 16 6 0 -1.147662 -0.616607 -2.167701 17 6 0 -0.391084 -0.503707 -3.451698 18 8 0 0.511418 -1.576945 -3.552789 19 6 0 0.356827 -2.384656 -2.406308 20 8 0 1.091950 -3.356790 -2.335943 21 8 0 -0.405825 0.281988 -4.385747 22 1 0 -1.322266 -2.461099 -0.918721 23 1 0 -2.153160 -0.191571 -2.092841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392899 0.000000 3 C 2.397278 1.394706 0.000000 4 C 2.916015 2.513729 1.485659 0.000000 5 C 2.480394 2.863837 2.509958 1.527111 0.000000 6 C 1.402229 2.391977 2.712774 2.522552 1.487076 7 H 1.099776 2.175455 3.402041 4.012783 3.453818 8 H 2.165283 1.100848 2.175264 3.490160 3.954191 9 H 3.392810 2.168577 1.102798 2.206888 3.508269 10 H 3.788958 3.372881 2.148895 1.123794 2.179057 11 H 3.607721 3.092921 2.135828 1.125298 2.174084 12 H 2.886102 3.333848 3.159966 2.170686 1.125897 13 H 3.404861 3.861475 3.348862 2.180811 1.123905 14 H 2.165666 3.391745 3.812456 3.513524 2.211656 15 C 3.014534 2.727368 2.214586 2.681263 3.089880 16 C 2.686777 3.081228 2.956938 3.027726 2.687768 17 C 2.924081 3.501530 3.860537 4.302692 3.882040 18 O 3.303222 3.405068 3.811668 4.670420 4.659388 19 C 3.330451 2.909673 2.886016 3.864437 4.290497 20 O 4.161260 3.433526 3.396172 4.591112 5.266762 21 O 3.551604 4.407257 4.948443 5.305377 4.620895 22 H 3.872651 3.388370 2.439086 2.620531 3.372216 23 H 3.394930 3.933812 3.648921 3.269103 2.648234 6 7 8 9 10 6 C 0.000000 7 H 2.178392 0.000000 8 H 3.396383 2.512800 0.000000 9 H 3.799123 4.309507 2.513644 0.000000 10 H 3.209482 4.881162 4.304158 2.517042 0.000000 11 H 3.340690 4.653979 3.925327 2.586708 1.794664 12 H 2.109840 3.717086 4.334892 4.130273 2.971400 13 H 2.150944 4.310859 4.962211 4.241604 2.295497 14 H 1.104585 2.498390 4.307667 4.891226 4.088936 15 C 2.842787 3.829896 3.439203 2.618899 2.563529 16 C 2.067658 3.362100 3.941901 3.711994 3.064583 17 C 2.773734 3.119799 4.070305 4.555781 4.482157 18 O 3.639825 3.441224 3.636082 4.225240 4.844958 19 C 3.669302 3.826133 3.169300 3.040639 3.914158 20 O 4.726882 4.579099 3.338057 3.174989 4.627491 21 O 3.355494 3.424114 4.914778 5.711861 5.539993 22 H 3.568219 4.791077 4.094908 2.532771 2.085630 23 H 2.356282 4.080381 4.891261 4.431256 3.120997 11 12 13 14 15 11 H 0.000000 12 H 2.274811 0.000000 13 H 2.820815 1.812141 0.000000 14 H 4.286310 2.610752 2.485112 0.000000 15 C 3.756990 4.159793 3.355943 3.613553 0.000000 16 C 4.142664 3.746694 2.763445 2.485806 1.412608 17 C 5.385423 4.806526 4.081226 2.886142 2.328371 18 O 5.707951 5.588712 5.035587 4.023357 2.357154 19 C 4.851621 5.269783 4.714657 4.368377 1.484177 20 O 5.441518 6.186069 5.771035 5.494925 2.502161 21 O 6.356475 5.419712 4.740767 3.065723 3.536163 22 H 3.585443 4.431827 3.471369 4.375309 1.090993 23 H 4.328123 3.676845 2.277813 2.472749 2.232947 16 17 18 19 20 16 C 0.000000 17 C 1.494593 0.000000 18 O 2.365009 1.405905 0.000000 19 C 2.333756 2.278197 1.410927 0.000000 20 O 3.542989 3.403584 2.232841 1.220820 0.000000 21 O 2.505499 1.220647 2.234006 3.407463 4.436860 22 H 2.234410 3.333835 3.329030 2.244574 2.939255 23 H 1.094205 2.246961 3.339264 3.347823 4.539653 21 22 23 21 O 0.000000 22 H 4.514937 0.000000 23 H 2.921447 2.686950 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 0.800180 -0.618976 1.478407 2 6 0 0.944435 0.764924 1.413753 3 6 0 1.437644 1.331186 0.238468 4 6 0 2.402190 0.605793 -0.627927 5 6 0 2.342137 -0.908855 -0.442711 6 6 0 1.170736 -1.366074 0.351119 7 1 0 0.277515 -1.097100 2.319672 8 1 0 0.555956 1.398464 2.225896 9 1 0 1.355649 2.418273 0.072088 10 1 0 2.220379 0.861771 -1.706970 11 1 0 3.443414 0.965124 -0.397650 12 1 0 3.263316 -1.244851 0.110624 13 1 0 2.351471 -1.415084 -1.446108 14 1 0 0.957900 -2.449799 0.332405 15 6 0 -0.246791 0.669316 -1.037854 16 6 0 -0.286954 -0.741347 -0.975556 17 6 0 -1.529235 -1.095285 -0.223711 18 8 0 -2.164211 0.084538 0.202191 19 6 0 -1.401447 1.179081 -0.257028 20 8 0 -1.816474 2.284977 0.051432 21 8 0 -2.081136 -2.143948 0.069022 22 1 0 0.178426 1.261804 -1.849281 23 1 0 0.093178 -1.421713 -1.743597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574428 0.8587886 0.6527698 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8076531349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502686557271E-01 A.U. after 14 cycles Convg = 0.7152D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001433584 -0.001974238 0.001660610 2 6 0.001688449 0.003555767 0.000245872 3 6 -0.005537545 -0.006075439 -0.009616545 4 6 -0.001943946 0.005745838 0.000744461 5 6 -0.003483972 -0.001205185 0.005466459 6 6 -0.000570751 -0.001067930 -0.006961045 7 1 0.000464738 -0.000282617 0.000133247 8 1 -0.000472298 -0.001220119 -0.000249692 9 1 0.000724638 0.000806605 0.000310262 10 1 0.000181567 0.000092270 0.001137582 11 1 0.001331845 0.000359851 -0.000363665 12 1 -0.001370346 0.000111557 0.000713364 13 1 0.001302962 0.000153409 0.000876654 14 1 -0.000353894 -0.000408171 0.000357766 15 6 0.005891284 -0.002374411 0.007479295 16 6 0.002636621 0.006029997 -0.000707804 17 6 0.000070618 0.000797503 -0.000056110 18 8 0.000572745 0.000760738 0.000279213 19 6 -0.001042010 -0.001604181 -0.001415501 20 8 -0.000210007 -0.000242808 0.000057632 21 8 0.000140108 0.000242574 0.000282777 22 1 0.000003350 -0.001144106 0.000111143 23 1 -0.001457740 -0.001056902 -0.000485975 ------------------------------------------------------------------- Cartesian Forces: Max 0.009616545 RMS 0.002636301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027053266 RMS 0.002941769 Search for a saddle point. Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 Eigenvalues --- -0.64715 0.00047 0.00327 0.00516 0.00873 Eigenvalues --- 0.01192 0.01579 0.02153 0.02460 0.02593 Eigenvalues --- 0.02924 0.03755 0.04047 0.04488 0.04600 Eigenvalues --- 0.04941 0.05406 0.05788 0.06003 0.06283 Eigenvalues --- 0.06663 0.07441 0.07590 0.08966 0.09080 Eigenvalues --- 0.09312 0.10745 0.11280 0.11789 0.12335 Eigenvalues --- 0.15577 0.16081 0.18515 0.20433 0.21362 Eigenvalues --- 0.21756 0.25981 0.26713 0.28154 0.29091 Eigenvalues --- 0.30223 0.30910 0.32234 0.32524 0.32851 Eigenvalues --- 0.34670 0.35183 0.35586 0.35911 0.36195 Eigenvalues --- 0.36400 0.38204 0.40107 0.45977 0.51923 Eigenvalues --- 0.56090 0.72163 0.75793 0.88254 1.15425 Eigenvalues --- 1.21088 1.22594 3.418581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.56898 0.25691 -0.25440 -0.21732 0.17238 D45 R1 R4 D26 D21 1 0.16971 0.16707 -0.16658 0.15912 -0.15570 RFO step: Lambda0=7.585787260D-04 Lambda=-1.61938487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.03108112 RMS(Int)= 0.00052667 Iteration 2 RMS(Cart)= 0.00123622 RMS(Int)= 0.00017045 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00017045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 -0.00155 0.00000 0.00177 0.00181 2.63401 R2 2.64983 0.00313 0.00000 -0.00226 -0.00231 2.64752 R3 2.07828 0.00007 0.00000 0.00104 0.00104 2.07931 R4 2.63561 -0.00017 0.00000 -0.00168 -0.00160 2.63401 R5 2.08030 -0.00001 0.00000 -0.00109 -0.00109 2.07921 R6 2.80749 0.00408 0.00000 -0.00055 -0.00054 2.80695 R7 2.08399 -0.00048 0.00000 -0.00145 -0.00145 2.08253 R8 4.60920 -0.00813 0.00000 0.00321 0.00321 4.61242 R9 2.88582 -0.00278 0.00000 -0.00574 -0.00578 2.88004 R10 2.12366 -0.00025 0.00000 -0.00020 -0.00020 2.12346 R11 2.12650 -0.00008 0.00000 0.00037 0.00037 2.12688 R12 2.81017 0.00555 0.00000 0.01364 0.01360 2.82376 R13 2.12764 0.00022 0.00000 0.00020 0.00020 2.12784 R14 2.12387 -0.00143 0.00000 -0.00305 -0.00305 2.12082 R15 2.08736 -0.00039 0.00000 -0.00163 -0.00163 2.08573 R16 2.66944 0.00440 0.00000 -0.00078 -0.00072 2.66872 R17 2.80469 0.00062 0.00000 0.00408 0.00410 2.80879 R18 2.06168 0.00201 0.00000 0.00088 0.00088 2.06256 R19 2.82437 -0.00046 0.00000 -0.00461 -0.00460 2.81977 R20 2.06775 0.00090 0.00000 -0.00221 -0.00221 2.06554 R21 2.65678 0.00038 0.00000 0.00176 0.00171 2.65849 R22 2.30669 -0.00006 0.00000 -0.00021 -0.00021 2.30648 R23 2.66627 0.00098 0.00000 0.00036 0.00031 2.66658 R24 2.30702 0.00007 0.00000 0.00010 0.00010 2.30712 A1 2.05405 0.00117 0.00000 0.00423 0.00398 2.05804 A2 2.11374 -0.00125 0.00000 -0.00781 -0.00770 2.10605 A3 2.10472 0.00005 0.00000 0.00147 0.00153 2.10625 A4 2.07045 -0.00083 0.00000 -0.00474 -0.00488 2.06557 A5 2.09554 0.00131 0.00000 -0.00279 -0.00276 2.09278 A6 2.10925 -0.00062 0.00000 0.00956 0.00957 2.11882 A7 2.12090 -0.00084 0.00000 -0.00156 -0.00191 2.11899 A8 2.09563 0.00017 0.00000 0.00324 0.00324 2.09886 A9 2.12607 -0.00438 0.00000 -0.00174 -0.00163 2.12444 A10 2.02817 0.00045 0.00000 0.00474 0.00482 2.03299 A11 1.39197 0.00396 0.00000 -0.00492 -0.00491 1.38706 A12 1.43086 0.00145 0.00000 -0.01300 -0.01297 1.41789 A13 1.96928 0.00223 0.00000 0.01925 0.01870 1.98798 A14 1.92165 -0.00005 0.00000 -0.01220 -0.01204 1.90960 A15 1.90232 -0.00169 0.00000 -0.00930 -0.00921 1.89311 A16 1.91348 -0.00160 0.00000 0.00273 0.00281 1.91629 A17 1.90528 0.00060 0.00000 -0.00514 -0.00478 1.90050 A18 1.84777 0.00040 0.00000 0.00361 0.00345 1.85122 A19 1.98305 -0.00247 0.00000 -0.01226 -0.01314 1.96991 A20 1.90014 0.00084 0.00000 -0.01103 -0.01113 1.88902 A21 1.91573 0.00015 0.00000 0.02807 0.02825 1.94398 A22 1.86543 0.00153 0.00000 -0.01641 -0.01646 1.84897 A23 1.92265 0.00092 0.00000 -0.00058 -0.00034 1.92231 A24 1.87293 -0.00087 0.00000 0.01212 0.01205 1.88497 A25 2.06406 -0.00088 0.00000 0.01921 0.01881 2.08287 A26 2.07765 0.00079 0.00000 0.00533 0.00544 2.08309 A27 2.03129 -0.00031 0.00000 -0.01747 -0.01727 2.01402 A28 1.87305 -0.00137 0.00000 -0.00560 -0.00568 1.86737 A29 2.19716 0.00293 0.00000 -0.01921 -0.01930 2.17786 A30 2.10363 -0.00092 0.00000 0.00931 0.00890 2.11253 A31 1.85699 0.00065 0.00000 0.00702 0.00700 1.86399 A32 2.18965 -0.00094 0.00000 0.00194 0.00166 2.19131 A33 2.08818 0.00024 0.00000 0.00742 0.00727 2.09545 A34 1.90611 -0.00037 0.00000 -0.00287 -0.00288 1.90323 A35 2.34605 0.00001 0.00000 0.00362 0.00360 2.34965 A36 2.03096 0.00036 0.00000 -0.00085 -0.00087 2.03009 A37 1.88415 0.00089 0.00000 0.00026 0.00019 1.88434 A38 1.90220 0.00023 0.00000 0.00188 0.00185 1.90405 A39 2.35822 -0.00034 0.00000 -0.00324 -0.00328 2.35494 A40 2.02274 0.00012 0.00000 0.00147 0.00143 2.02417 A41 1.13740 -0.02705 0.00000 -0.02202 -0.02202 1.11538 D1 0.00691 0.00075 0.00000 -0.03119 -0.03115 -0.02425 D2 3.01462 -0.00050 0.00000 -0.01344 -0.01327 3.00135 D3 -2.97916 0.00098 0.00000 -0.01607 -0.01627 -2.99543 D4 0.02855 -0.00028 0.00000 0.00168 0.00161 0.03017 D5 0.62640 0.00124 0.00000 -0.00133 -0.00177 0.62463 D6 -3.01935 0.00030 0.00000 0.00873 0.00855 -3.01080 D7 -2.66988 0.00090 0.00000 -0.01723 -0.01751 -2.68739 D8 -0.03244 -0.00004 0.00000 -0.00718 -0.00719 -0.03963 D9 -0.54132 -0.00163 0.00000 0.01739 0.01773 -0.52359 D10 2.90593 -0.00083 0.00000 -0.00828 -0.00794 2.89799 D11 1.16478 0.00011 0.00000 0.00833 0.00853 1.17331 D12 2.73524 -0.00052 0.00000 0.00049 0.00056 2.73581 D13 -0.10069 0.00028 0.00000 -0.02518 -0.02510 -0.12580 D14 -1.84184 0.00123 0.00000 -0.00858 -0.00863 -1.85047 D15 0.40652 0.00097 0.00000 0.03969 0.03994 0.44645 D16 2.55050 0.00044 0.00000 0.04784 0.04785 2.59835 D17 -1.71303 -0.00007 0.00000 0.04005 0.04023 -1.67280 D18 -3.02957 0.00016 0.00000 0.06423 0.06448 -2.96509 D19 -0.88558 -0.00037 0.00000 0.07238 0.07239 -0.81319 D20 1.13408 -0.00088 0.00000 0.06459 0.06477 1.19884 D21 -1.70830 0.00389 0.00000 0.04498 0.04512 -1.66318 D22 0.43568 0.00336 0.00000 0.05313 0.05304 0.48872 D23 2.45534 0.00285 0.00000 0.04534 0.04542 2.50075 D24 -0.13977 0.00012 0.00000 0.03203 0.03219 -0.10758 D25 1.96974 0.00085 0.00000 0.02688 0.02668 1.99642 D26 -2.24353 -0.00012 0.00000 0.03680 0.03684 -2.20670 D27 0.19719 0.00068 0.00000 -0.07475 -0.07456 0.12264 D28 -1.87929 -0.00027 0.00000 -0.03869 -0.03866 -1.91796 D29 2.35854 0.00021 0.00000 -0.06287 -0.06293 2.29561 D30 -1.95134 0.00036 0.00000 -0.07449 -0.07428 -2.02562 D31 2.25536 -0.00059 0.00000 -0.03842 -0.03838 2.21697 D32 0.21001 -0.00012 0.00000 -0.06261 -0.06265 0.14735 D33 2.31505 0.00043 0.00000 -0.07743 -0.07728 2.23778 D34 0.23857 -0.00052 0.00000 -0.04137 -0.04138 0.19719 D35 -1.80678 -0.00004 0.00000 -0.06556 -0.06565 -1.87243 D36 -0.71328 -0.00109 0.00000 0.06173 0.06148 -0.65180 D37 2.91924 -0.00050 0.00000 0.04578 0.04556 2.96480 D38 1.38296 -0.00050 0.00000 0.02938 0.02938 1.41234 D39 -1.26770 0.00010 0.00000 0.01342 0.01346 -1.25424 D40 -2.87087 -0.00019 0.00000 0.03427 0.03429 -2.83658 D41 0.76165 0.00040 0.00000 0.01831 0.01837 0.78002 D42 0.06351 -0.00042 0.00000 -0.00853 -0.00852 0.05499 D43 2.63628 -0.00033 0.00000 0.02252 0.02261 2.65889 D44 -2.58821 -0.00126 0.00000 0.02011 0.01983 -2.56839 D45 -0.01544 -0.00117 0.00000 0.05117 0.05096 0.03551 D46 -0.05673 0.00050 0.00000 0.01776 0.01775 -0.03899 D47 3.09327 -0.00061 0.00000 0.00114 0.00123 3.09451 D48 2.62643 0.00259 0.00000 -0.01832 -0.01858 2.60786 D49 -0.50675 0.00148 0.00000 -0.03494 -0.03509 -0.54183 D50 -1.91992 0.00462 0.00000 -0.03900 -0.03898 -1.95891 D51 1.77024 0.00359 0.00000 -0.00174 -0.00176 1.76849 D52 -0.05080 0.00024 0.00000 -0.00330 -0.00330 -0.05410 D53 3.07708 0.00015 0.00000 -0.01378 -0.01373 3.06335 D54 -2.66322 0.00063 0.00000 -0.03004 -0.03018 -2.69340 D55 0.46466 0.00054 0.00000 -0.04052 -0.04062 0.42405 D56 0.01549 0.00006 0.00000 0.01412 0.01413 0.02962 D57 -3.11517 0.00013 0.00000 0.02243 0.02237 -3.09280 D58 0.02438 -0.00027 0.00000 -0.01947 -0.01952 0.00486 D59 -3.12381 0.00060 0.00000 -0.00647 -0.00654 -3.13036 Item Value Threshold Converged? Maximum Force 0.027053 0.000450 NO RMS Force 0.002942 0.000300 NO Maximum Displacement 0.112303 0.001800 NO RMS Displacement 0.031366 0.001200 NO Predicted change in Energy=-4.080840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999410 0.638556 -1.131824 2 6 0 1.404515 -0.518299 -0.468189 3 6 0 0.445717 -1.251715 0.228694 4 6 0 -0.738356 -0.594808 0.839254 5 6 0 -1.137758 0.710879 0.162206 6 6 0 -0.358222 0.981097 -1.083648 7 1 0 1.689219 1.170833 -1.803806 8 1 0 2.432331 -0.890738 -0.592609 9 1 0 0.668791 -2.276189 0.568045 10 1 0 -1.606430 -1.308298 0.832013 11 1 0 -0.512987 -0.389420 1.922658 12 1 0 -0.901600 1.558600 0.864690 13 1 0 -2.238119 0.738282 -0.056870 14 1 0 -0.727069 1.818767 -1.700464 15 6 0 -0.721188 -1.795805 -1.545447 16 6 0 -1.140255 -0.608212 -2.184501 17 6 0 -0.374418 -0.512331 -3.461546 18 8 0 0.530424 -1.586963 -3.536037 19 6 0 0.352145 -2.386475 -2.387047 20 8 0 1.080049 -3.362431 -2.296491 21 8 0 -0.385990 0.252213 -4.412887 22 1 0 -1.358410 -2.425661 -0.922138 23 1 0 -2.135321 -0.162428 -2.108028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393857 0.000000 3 C 2.393890 1.393857 0.000000 4 C 2.902786 2.511405 1.485375 0.000000 5 C 2.499446 2.893342 2.522615 1.524052 0.000000 6 C 1.401006 2.394623 2.711827 2.515060 1.494271 7 H 1.100326 2.172118 3.397954 3.999547 3.473984 8 H 2.163968 1.100271 2.179788 3.491570 3.985029 9 H 3.390369 2.169158 1.102029 2.209221 3.514384 10 H 3.799644 3.373486 2.139743 1.123687 2.178387 11 H 3.560047 3.067502 2.128892 1.125495 2.167991 12 H 2.906266 3.377609 3.180821 2.159736 1.126004 13 H 3.412779 3.875172 3.353298 2.197602 1.122292 14 H 2.167251 3.394706 3.811159 3.503660 2.205815 15 C 3.009594 2.703908 2.192094 2.670110 3.061548 16 C 2.690859 3.070776 2.958532 3.050376 2.692033 17 C 2.939311 3.482072 3.851905 4.316958 3.900065 18 O 3.309551 3.364190 3.780577 4.662332 4.662608 19 C 3.338465 2.877426 2.852811 3.848152 4.279264 20 O 4.167835 3.396624 3.351724 4.560617 5.249353 21 O 3.582453 4.400027 4.949526 5.331659 4.659078 22 H 3.872042 3.387898 2.440786 2.615147 3.326015 23 H 3.379510 3.917417 3.648091 3.290127 2.629023 6 7 8 9 10 6 C 0.000000 7 H 2.178679 0.000000 8 H 3.395890 2.503855 0.000000 9 H 3.793779 4.306845 2.525206 0.000000 10 H 3.235600 4.894378 4.302963 2.486588 0.000000 11 H 3.307589 4.601156 3.905481 2.606045 1.797070 12 H 2.103518 3.739463 4.386122 4.154483 2.952449 13 H 2.155747 4.320054 4.975321 4.234109 2.318973 14 H 1.103721 2.503786 4.307037 4.884999 4.118890 15 C 2.838342 3.831156 3.416391 2.574812 2.583338 16 C 2.085510 3.363904 3.921391 3.692060 3.131581 17 C 2.808022 3.136836 4.031356 4.520739 4.537187 18 O 3.660441 3.456713 3.572919 4.163853 4.870694 19 C 3.680218 3.844786 3.128004 2.974054 3.919289 20 O 4.733481 4.600468 3.292590 3.091055 4.606969 21 O 3.408207 3.457984 4.883011 5.684634 5.606572 22 H 3.554217 4.795848 4.102962 2.520423 2.094532 23 H 2.348422 4.061680 4.867276 4.415019 3.199466 11 12 13 14 15 11 H 0.000000 12 H 2.250577 0.000000 13 H 2.857678 1.818921 0.000000 14 H 4.248403 2.584214 2.480347 0.000000 15 C 3.748202 4.134409 3.307346 3.617899 0.000000 16 C 4.160540 3.748279 2.746847 2.509031 1.412227 17 C 5.387388 4.825245 4.077895 2.942752 2.332164 18 O 5.685083 5.595681 5.017589 4.068121 2.360635 19 C 4.828067 5.263960 4.680096 4.395470 1.486346 20 O 5.401645 6.175479 5.730793 5.519577 2.502566 21 O 6.369219 5.461256 4.758311 3.150819 3.539625 22 H 3.599151 4.390418 3.396044 4.361141 1.091460 23 H 4.350853 3.649802 2.242565 2.464633 2.232530 16 17 18 19 20 16 C 0.000000 17 C 1.492160 0.000000 18 O 2.361306 1.406812 0.000000 19 C 2.330343 2.279223 1.411093 0.000000 20 O 3.539493 3.405274 2.234021 1.220874 0.000000 21 O 2.504985 1.220538 2.234110 3.407572 4.437798 22 H 2.223573 3.328312 3.332203 2.252441 2.951688 23 H 1.093037 2.248382 3.342859 3.348391 4.540280 21 22 23 21 O 0.000000 22 H 4.505767 0.000000 23 H 2.923091 2.670608 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 0.808682 -0.630573 1.481087 2 6 0 0.915403 0.757508 1.412694 3 6 0 1.420457 1.325714 0.244405 4 6 0 2.406827 0.607020 -0.602291 5 6 0 2.343277 -0.910112 -0.471887 6 6 0 1.189095 -1.373915 0.356122 7 1 0 0.291284 -1.112828 2.323966 8 1 0 0.504322 1.379846 2.221585 9 1 0 1.308879 2.406333 0.059254 10 1 0 2.262658 0.903001 -1.676666 11 1 0 3.439417 0.954136 -0.319432 12 1 0 3.269329 -1.256495 0.066936 13 1 0 2.321277 -1.406711 -1.478090 14 1 0 0.998886 -2.460942 0.336296 15 6 0 -0.227465 0.654036 -1.035624 16 6 0 -0.297990 -0.754832 -0.968517 17 6 0 -1.544496 -1.089041 -0.219474 18 8 0 -2.156812 0.103182 0.208071 19 6 0 -1.382872 1.183982 -0.265289 20 8 0 -1.780203 2.298471 0.035672 21 8 0 -2.122258 -2.126032 0.064345 22 1 0 0.200571 1.217135 -1.866881 23 1 0 0.092059 -1.447168 -1.719024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581863 0.8593169 0.6529413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8965131397 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501377790758E-01 A.U. after 15 cycles Convg = 0.3398D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107093 -0.002459794 0.000958710 2 6 0.002054311 0.006614438 0.001933520 3 6 -0.006487633 -0.005840236 -0.012111480 4 6 -0.004077562 0.002404668 0.003821729 5 6 0.006803039 0.000770057 -0.000072568 6 6 -0.003026916 -0.000503269 -0.003892265 7 1 -0.000062014 0.000105552 0.000301385 8 1 -0.000510323 -0.001867546 -0.000182802 9 1 0.001461744 0.000833786 0.001851903 10 1 -0.000595450 0.000475746 0.001379342 11 1 0.000867873 0.000098538 0.000141952 12 1 -0.003128870 0.000794685 0.001038926 13 1 0.001520819 -0.001027943 0.001815439 14 1 0.000183095 -0.000386503 -0.000744063 15 6 0.003912352 -0.003510525 0.002486098 16 6 0.002281360 0.007518270 0.001392615 17 6 0.000336870 0.000073129 0.000305497 18 8 -0.000131902 -0.000237941 0.000523069 19 6 -0.000122792 -0.000964899 -0.000331883 20 8 -0.000532288 -0.000327861 -0.000385086 21 8 0.000367739 0.000498778 0.000549491 22 1 0.001070143 -0.001789576 0.000677614 23 1 -0.002290687 -0.001271553 -0.001457142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012111480 RMS 0.002788352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021875596 RMS 0.002488725 Search for a saddle point. Step number 28 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 Eigenvalues --- -0.64501 -0.00011 0.00174 0.00596 0.00951 Eigenvalues --- 0.01191 0.01502 0.02189 0.02497 0.02622 Eigenvalues --- 0.03612 0.03767 0.03997 0.04470 0.04774 Eigenvalues --- 0.04951 0.05393 0.05739 0.06183 0.06348 Eigenvalues --- 0.06655 0.07399 0.07565 0.08973 0.09090 Eigenvalues --- 0.09341 0.10680 0.11265 0.11793 0.12344 Eigenvalues --- 0.15662 0.16080 0.18806 0.20479 0.21379 Eigenvalues --- 0.22157 0.25965 0.26659 0.28194 0.29265 Eigenvalues --- 0.30211 0.30939 0.32310 0.32546 0.32867 Eigenvalues --- 0.34675 0.35180 0.35583 0.35922 0.36199 Eigenvalues --- 0.36445 0.38191 0.40113 0.45987 0.51869 Eigenvalues --- 0.56031 0.72386 0.75855 0.88441 1.15721 Eigenvalues --- 1.21088 1.22621 3.407851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.57030 0.25870 -0.25373 -0.21549 0.16903 R1 R4 D45 D21 D26 1 0.16757 -0.16747 0.16538 -0.16247 0.15497 RFO step: Lambda0=5.004415313D-04 Lambda=-1.42187051D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03435883 RMS(Int)= 0.00085890 Iteration 2 RMS(Cart)= 0.00122281 RMS(Int)= 0.00011001 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00011000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 -0.00173 0.00000 0.00526 0.00527 2.63928 R2 2.64752 0.00056 0.00000 -0.00103 -0.00102 2.64650 R3 2.07931 -0.00017 0.00000 0.00022 0.00022 2.07954 R4 2.63401 0.00111 0.00000 -0.00681 -0.00681 2.62720 R5 2.07921 0.00018 0.00000 -0.00068 -0.00068 2.07853 R6 2.80695 0.00386 0.00000 0.00703 0.00702 2.81397 R7 2.08253 0.00009 0.00000 0.00004 0.00004 2.08258 R8 4.61242 -0.00538 0.00000 0.00297 0.00297 4.61538 R9 2.88004 -0.00087 0.00000 -0.00437 -0.00438 2.87566 R10 2.12346 0.00015 0.00000 0.00171 0.00171 2.12517 R11 2.12688 0.00033 0.00000 -0.00139 -0.00139 2.12548 R12 2.82376 0.00135 0.00000 0.01428 0.01428 2.83805 R13 2.12784 0.00059 0.00000 -0.00158 -0.00158 2.12626 R14 2.12082 -0.00187 0.00000 -0.00054 -0.00054 2.12029 R15 2.08573 0.00006 0.00000 -0.00098 -0.00098 2.08475 R16 2.66872 0.00449 0.00000 -0.00488 -0.00477 2.66396 R17 2.80879 0.00001 0.00000 -0.00313 -0.00300 2.80579 R18 2.06256 0.00150 0.00000 0.00261 0.00261 2.06517 R19 2.81977 -0.00054 0.00000 0.00403 0.00395 2.82373 R20 2.06554 0.00146 0.00000 -0.00173 -0.00173 2.06381 R21 2.65849 0.00050 0.00000 -0.00049 -0.00065 2.65784 R22 2.30648 -0.00012 0.00000 -0.00004 -0.00004 2.30644 R23 2.66658 -0.00003 0.00000 -0.00018 -0.00020 2.66638 R24 2.30712 -0.00008 0.00000 -0.00028 -0.00028 2.30684 A1 2.05804 0.00091 0.00000 -0.00037 -0.00038 2.05765 A2 2.10605 -0.00053 0.00000 -0.00154 -0.00154 2.10450 A3 2.10625 -0.00039 0.00000 0.00158 0.00158 2.10783 A4 2.06557 0.00046 0.00000 -0.00182 -0.00186 2.06371 A5 2.09278 0.00124 0.00000 -0.01041 -0.01040 2.08238 A6 2.11882 -0.00187 0.00000 0.01257 0.01258 2.13140 A7 2.11899 -0.00153 0.00000 0.00729 0.00720 2.12620 A8 2.09886 0.00027 0.00000 0.00110 0.00103 2.09989 A9 2.12444 -0.00367 0.00000 -0.00808 -0.00808 2.11636 A10 2.03299 0.00076 0.00000 -0.01426 -0.01436 2.01863 A11 1.38706 0.00468 0.00000 -0.00729 -0.00721 1.37985 A12 1.41789 0.00116 0.00000 0.03112 0.03119 1.44908 A13 1.98798 -0.00133 0.00000 0.00493 0.00488 1.99286 A14 1.90960 0.00154 0.00000 -0.00402 -0.00402 1.90559 A15 1.89311 -0.00048 0.00000 -0.00003 -0.00005 1.89305 A16 1.91629 -0.00061 0.00000 -0.00731 -0.00727 1.90903 A17 1.90050 0.00134 0.00000 0.00637 0.00635 1.90685 A18 1.85122 -0.00040 0.00000 -0.00011 -0.00010 1.85112 A19 1.96991 0.00163 0.00000 -0.00886 -0.00886 1.96105 A20 1.88902 0.00095 0.00000 -0.00278 -0.00284 1.88618 A21 1.94398 -0.00285 0.00000 0.01795 0.01792 1.96190 A22 1.84897 0.00081 0.00000 0.00152 0.00149 1.85046 A23 1.92231 0.00033 0.00000 -0.01220 -0.01214 1.91018 A24 1.88497 -0.00075 0.00000 0.00426 0.00421 1.88918 A25 2.08287 -0.00239 0.00000 0.00717 0.00710 2.08997 A26 2.08309 0.00051 0.00000 0.01246 0.01246 2.09556 A27 2.01402 0.00144 0.00000 -0.01182 -0.01191 2.00211 A28 1.86737 -0.00028 0.00000 0.00541 0.00511 1.87249 A29 2.17786 0.00261 0.00000 0.01225 0.01205 2.18991 A30 2.11253 -0.00137 0.00000 0.00159 0.00129 2.11382 A31 1.86399 -0.00061 0.00000 -0.00233 -0.00275 1.86124 A32 2.19131 -0.00001 0.00000 -0.00987 -0.00996 2.18135 A33 2.09545 0.00028 0.00000 -0.00465 -0.00473 2.09071 A34 1.90323 0.00012 0.00000 0.00066 0.00011 1.90334 A35 2.34965 -0.00033 0.00000 -0.00141 -0.00123 2.34841 A36 2.03009 0.00021 0.00000 0.00116 0.00134 2.03143 A37 1.88434 0.00098 0.00000 0.00102 0.00037 1.88470 A38 1.90405 -0.00019 0.00000 -0.00224 -0.00244 1.90161 A39 2.35494 0.00013 0.00000 0.00240 0.00245 2.35739 A40 2.02417 0.00005 0.00000 -0.00006 -0.00002 2.02415 A41 1.11538 -0.02188 0.00000 0.01768 0.01768 1.13307 D1 -0.02425 0.00118 0.00000 0.00549 0.00552 -0.01873 D2 3.00135 -0.00062 0.00000 0.00955 0.00953 3.01088 D3 -2.99543 0.00128 0.00000 0.00758 0.00762 -2.98781 D4 0.03017 -0.00051 0.00000 0.01164 0.01163 0.04180 D5 0.62463 0.00108 0.00000 -0.00775 -0.00778 0.61685 D6 -3.01080 0.00049 0.00000 0.00639 0.00649 -3.00430 D7 -2.68739 0.00096 0.00000 -0.01015 -0.01020 -2.69759 D8 -0.03963 0.00037 0.00000 0.00398 0.00407 -0.03556 D9 -0.52359 -0.00284 0.00000 0.01025 0.01021 -0.51338 D10 2.89799 -0.00083 0.00000 0.03741 0.03744 2.93543 D11 1.17331 -0.00008 0.00000 -0.00020 -0.00024 1.17307 D12 2.73581 -0.00124 0.00000 0.00774 0.00771 2.74352 D13 -0.12580 0.00077 0.00000 0.03490 0.03494 -0.09086 D14 -1.85047 0.00152 0.00000 -0.00271 -0.00274 -1.85321 D15 0.44645 0.00117 0.00000 -0.02048 -0.02056 0.42590 D16 2.59835 0.00059 0.00000 -0.02957 -0.02963 2.56872 D17 -1.67280 0.00069 0.00000 -0.03187 -0.03193 -1.70473 D18 -2.96509 -0.00083 0.00000 -0.04447 -0.04443 -3.00952 D19 -0.81319 -0.00141 0.00000 -0.05356 -0.05351 -0.86670 D20 1.19884 -0.00132 0.00000 -0.05586 -0.05580 1.14304 D21 -1.66318 0.00293 0.00000 -0.00765 -0.00768 -1.67086 D22 0.48872 0.00235 0.00000 -0.01673 -0.01676 0.47196 D23 2.50075 0.00244 0.00000 -0.01903 -0.01905 2.48170 D24 -0.10758 -0.00050 0.00000 -0.00016 -0.00019 -0.10777 D25 1.99642 -0.00002 0.00000 0.00284 0.00284 1.99927 D26 -2.20670 -0.00088 0.00000 -0.01947 -0.01944 -2.22613 D27 0.12264 0.00138 0.00000 0.01528 0.01527 0.13791 D28 -1.91796 -0.00118 0.00000 0.02035 0.02035 -1.89761 D29 2.29561 0.00083 0.00000 0.00632 0.00627 2.30188 D30 -2.02562 0.00079 0.00000 0.02258 0.02258 -2.00304 D31 2.21697 -0.00176 0.00000 0.02765 0.02765 2.24463 D32 0.14735 0.00024 0.00000 0.01361 0.01357 0.16093 D33 2.23778 0.00084 0.00000 0.02315 0.02317 2.26095 D34 0.19719 -0.00171 0.00000 0.02823 0.02825 0.22543 D35 -1.87243 0.00029 0.00000 0.01419 0.01416 -1.85827 D36 -0.65180 -0.00238 0.00000 -0.00245 -0.00245 -0.65425 D37 2.96480 -0.00161 0.00000 -0.02244 -0.02234 2.94245 D38 1.41234 0.00018 0.00000 -0.00975 -0.00980 1.40254 D39 -1.25424 0.00095 0.00000 -0.02975 -0.02969 -1.28393 D40 -2.83658 -0.00009 0.00000 -0.01003 -0.01010 -2.84668 D41 0.78002 0.00068 0.00000 -0.03002 -0.03000 0.75002 D42 0.05499 -0.00028 0.00000 -0.02799 -0.02798 0.02701 D43 2.65889 -0.00084 0.00000 -0.06016 -0.06008 2.59881 D44 -2.56839 -0.00149 0.00000 -0.06446 -0.06459 -2.63298 D45 0.03551 -0.00206 0.00000 -0.09663 -0.09669 -0.06117 D46 -0.03899 0.00012 0.00000 -0.00922 -0.00917 -0.04816 D47 3.09451 -0.00046 0.00000 0.00793 0.00798 3.10249 D48 2.60786 0.00269 0.00000 0.02936 0.02930 2.63716 D49 -0.54183 0.00211 0.00000 0.04650 0.04646 -0.49538 D50 -1.95891 0.00504 0.00000 0.03721 0.03723 -1.92168 D51 1.76849 0.00313 0.00000 -0.00569 -0.00570 1.76278 D52 -0.05410 0.00039 0.00000 0.05674 0.05667 0.00257 D53 3.06335 0.00027 0.00000 0.07900 0.07895 -3.14088 D54 -2.69340 0.00100 0.00000 0.08876 0.08874 -2.60467 D55 0.42405 0.00088 0.00000 0.11102 0.11102 0.53507 D56 0.02962 -0.00027 0.00000 -0.06232 -0.06233 -0.03271 D57 -3.09280 -0.00017 0.00000 -0.07996 -0.08002 3.11037 D58 0.00486 0.00015 0.00000 0.04475 0.04474 0.04959 D59 -3.13036 0.00060 0.00000 0.03123 0.03124 -3.09911 Item Value Threshold Converged? Maximum Force 0.021876 0.000450 NO RMS Force 0.002489 0.000300 NO Maximum Displacement 0.191567 0.001800 NO RMS Displacement 0.034380 0.001200 NO Predicted change in Energy=-3.635055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985026 0.632053 -1.156536 2 6 0 1.402850 -0.517827 -0.482873 3 6 0 0.455564 -1.242671 0.231305 4 6 0 -0.736155 -0.590435 0.841041 5 6 0 -1.145079 0.712770 0.170138 6 6 0 -0.371527 0.973678 -1.090433 7 1 0 1.663867 1.153568 -1.848036 8 1 0 2.433398 -0.877263 -0.619203 9 1 0 0.695687 -2.248819 0.611471 10 1 0 -1.601474 -1.308412 0.820214 11 1 0 -0.519090 -0.396145 1.927417 12 1 0 -0.894813 1.558499 0.868787 13 1 0 -2.244328 0.753452 -0.050992 14 1 0 -0.765230 1.796253 -1.711255 15 6 0 -0.729329 -1.806116 -1.550595 16 6 0 -1.136324 -0.609394 -2.174677 17 6 0 -0.340559 -0.491355 -3.433889 18 8 0 0.513737 -1.603296 -3.543088 19 6 0 0.335244 -2.404238 -2.395255 20 8 0 1.046493 -3.393309 -2.317580 21 8 0 -0.284617 0.326661 -4.337979 22 1 0 -1.353167 -2.428044 -0.903810 23 1 0 -2.143697 -0.190154 -2.128144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.391867 1.390252 0.000000 4 C 2.906416 2.516617 1.489088 0.000000 5 C 2.510762 2.903917 2.527756 1.521733 0.000000 6 C 1.400469 2.396274 2.709848 2.511970 1.501830 7 H 1.100443 2.173790 3.394940 4.004097 3.486762 8 H 2.159755 1.099913 2.183738 3.501521 3.994591 9 H 3.392490 2.166564 1.102051 2.202978 3.514854 10 H 3.789846 3.368831 2.140687 1.124589 2.171652 11 H 3.581944 3.085151 2.131514 1.124757 2.170157 12 H 2.914452 3.378960 3.174343 2.154962 1.125167 13 H 3.415507 3.886460 3.369512 2.208243 1.122008 14 H 2.174045 3.400656 3.807748 3.494473 2.204055 15 C 3.006487 2.710333 2.212829 2.682881 3.078726 16 C 2.660438 3.052539 2.953625 3.042211 2.691904 17 C 2.864534 3.427633 3.825171 4.294337 3.884092 18 O 3.303714 3.366554 3.792029 4.669979 4.680157 19 C 3.343009 2.890594 2.874463 3.861526 4.299806 20 O 4.189909 3.429509 3.386924 4.583756 5.277462 21 O 3.439016 4.292149 4.887640 5.278939 4.605712 22 H 3.859432 3.379607 2.442356 2.608067 3.325865 23 H 3.377715 3.923300 3.664827 3.310205 2.663571 6 7 8 9 10 6 C 0.000000 7 H 2.179255 0.000000 8 H 3.393470 2.495292 0.000000 9 H 3.797355 4.308455 2.532857 0.000000 10 H 3.220447 4.882966 4.305578 2.490961 0.000000 11 H 3.317470 4.628278 3.928604 2.576780 1.797132 12 H 2.110541 3.753923 4.384522 4.134195 2.953119 13 H 2.153211 4.320121 4.986302 4.253959 2.328850 14 H 1.103201 2.516400 4.309465 4.887938 4.092259 15 C 2.840251 3.817799 3.425361 2.627011 2.574700 16 C 2.065579 3.325026 3.903097 3.715723 3.110364 17 C 2.763886 3.039478 3.970670 4.530720 4.511638 18 O 3.666061 3.434574 3.572300 4.208345 4.857929 19 C 3.689499 3.837014 3.144561 3.032239 3.910364 20 O 4.752604 4.612560 3.337436 3.164216 4.604810 21 O 3.312512 3.268055 4.760917 5.664904 5.569069 22 H 3.545442 4.777238 4.101706 2.554603 2.070625 23 H 2.360495 4.047419 4.868144 4.450359 3.199582 11 12 13 14 15 11 H 0.000000 12 H 2.254439 0.000000 13 H 2.865679 1.820792 0.000000 14 H 4.255247 2.594211 2.455939 0.000000 15 C 3.758828 4.147460 3.330978 3.606129 0.000000 16 C 4.153749 3.744431 2.755913 2.477824 1.409704 17 C 5.365122 4.798136 4.076502 2.894990 2.329492 18 O 5.696522 5.607637 5.035465 4.067961 2.357197 19 C 4.842295 5.279232 4.703271 4.395797 1.484761 20 O 5.427158 6.200161 5.758693 5.530057 2.502197 21 O 6.311308 5.385181 4.732956 3.048011 3.537797 22 H 3.583314 4.386880 3.412240 4.340775 1.092840 23 H 4.373712 3.687695 2.283655 2.453525 2.223811 16 17 18 19 20 16 C 0.000000 17 C 1.494252 0.000000 18 O 2.362856 1.406470 0.000000 19 C 2.331444 2.279165 1.410989 0.000000 20 O 3.540521 3.404614 2.233796 1.220725 0.000000 21 O 2.506287 1.220515 2.234715 3.408256 4.437571 22 H 2.229263 3.343268 3.336365 2.252933 2.947685 23 H 1.092121 2.246552 3.325807 3.334466 4.524754 21 22 23 21 O 0.000000 22 H 4.530310 0.000000 23 H 2.933708 2.670597 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 0.785660 -0.669960 1.447371 2 6 0 0.868622 0.724203 1.440197 3 6 0 1.386851 1.346584 0.310205 4 6 0 2.396572 0.681546 -0.559031 5 6 0 2.375223 -0.838417 -0.488820 6 6 0 1.209603 -1.357452 0.303282 7 1 0 0.252863 -1.194926 2.254535 8 1 0 0.429310 1.294057 2.272110 9 1 0 1.291685 2.437104 0.182824 10 1 0 2.240077 1.008158 -1.623707 11 1 0 3.417545 1.052041 -0.266751 12 1 0 3.298107 -1.175462 0.059529 13 1 0 2.377378 -1.313620 -1.505225 14 1 0 1.040859 -2.444273 0.217266 15 6 0 -0.244519 0.685353 -1.030697 16 6 0 -0.266026 -0.723755 -0.995781 17 6 0 -1.490661 -1.114284 -0.233847 18 8 0 -2.173238 0.048761 0.165618 19 6 0 -1.423463 1.163672 -0.265310 20 8 0 -1.864572 2.257991 0.047833 21 8 0 -1.992921 -2.177491 0.093238 22 1 0 0.198912 1.293410 -1.823120 23 1 0 0.111944 -1.375517 -1.786396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585023 0.8654331 0.6559072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2899927463 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498483980259E-01 A.U. after 15 cycles Convg = 0.5417D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062015 -0.002598237 0.002492008 2 6 0.001727188 0.009959248 0.000068922 3 6 -0.007618992 -0.005146765 -0.007232651 4 6 -0.004459316 -0.000170045 0.001725892 5 6 0.011981017 0.002164546 -0.005160711 6 6 -0.006861113 -0.001781077 -0.000207757 7 1 -0.000209237 0.000289806 0.000415325 8 1 -0.000581974 -0.002829134 0.000323902 9 1 0.000844671 0.000049567 -0.000010848 10 1 -0.000224525 0.000330972 0.001934354 11 1 0.001098074 0.000481576 0.000170910 12 1 -0.003314647 0.001373041 0.000841255 13 1 0.001625023 -0.002151916 0.002829376 14 1 0.001595971 0.000833865 -0.000885519 15 6 0.004764316 -0.005251306 0.006653706 16 6 0.001841185 0.006397833 -0.001463458 17 6 -0.000360398 -0.000634455 -0.000753560 18 8 0.001653433 0.001513948 0.000821192 19 6 -0.001759783 -0.001743908 -0.000798215 20 8 -0.000160400 -0.000328590 -0.000172290 21 8 -0.000375139 -0.000167518 -0.000247773 22 1 0.001240068 -0.001208414 -0.001017148 23 1 -0.002507436 0.000616965 -0.000326912 ------------------------------------------------------------------- Cartesian Forces: Max 0.011981017 RMS 0.003215763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012198098 RMS 0.001902667 Search for a saddle point. Step number 29 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 26 27 28 29 Eigenvalues --- -0.63300 -0.00595 0.00078 0.00720 0.01194 Eigenvalues --- 0.01316 0.01543 0.02167 0.02529 0.02570 Eigenvalues --- 0.03423 0.03928 0.04028 0.04449 0.04748 Eigenvalues --- 0.05177 0.05376 0.05772 0.06118 0.06458 Eigenvalues --- 0.06656 0.07452 0.08124 0.08939 0.09170 Eigenvalues --- 0.09439 0.10649 0.11291 0.11814 0.12337 Eigenvalues --- 0.15641 0.16085 0.18890 0.20593 0.21425 Eigenvalues --- 0.23009 0.25913 0.26732 0.28225 0.29463 Eigenvalues --- 0.30251 0.30976 0.32457 0.32678 0.32874 Eigenvalues --- 0.34689 0.35183 0.35613 0.35954 0.36203 Eigenvalues --- 0.36499 0.38280 0.40093 0.46030 0.51980 Eigenvalues --- 0.56099 0.72398 0.75894 0.88418 1.16114 Eigenvalues --- 1.21089 1.22683 3.427051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R1 1 0.57317 -0.25765 0.25241 -0.21665 0.16941 R4 D24 D45 D21 D26 1 -0.16937 0.16645 0.16220 -0.16121 0.15210 RFO step: Lambda0=1.725364039D-04 Lambda=-5.95093645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03009882 RMS(Int)= 0.00067267 Iteration 2 RMS(Cart)= 0.00090546 RMS(Int)= 0.00018634 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00018634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 -0.00274 0.00000 -0.00263 -0.00259 2.63669 R2 2.64650 -0.00032 0.00000 -0.00538 -0.00525 2.64125 R3 2.07954 -0.00025 0.00000 0.00195 0.00195 2.08149 R4 2.62720 0.00233 0.00000 0.00344 0.00337 2.63056 R5 2.07853 0.00034 0.00000 0.00063 0.00063 2.07916 R6 2.81397 0.00087 0.00000 -0.00808 -0.00809 2.80588 R7 2.08258 0.00014 0.00000 -0.00037 -0.00037 2.08221 R8 4.61538 -0.00407 0.00000 -0.03682 -0.03682 4.57856 R9 2.87566 -0.00027 0.00000 0.00585 0.00581 2.88147 R10 2.12517 -0.00007 0.00000 -0.00188 -0.00188 2.12328 R11 2.12548 0.00046 0.00000 0.00143 0.00143 2.12691 R12 2.83805 -0.00351 0.00000 -0.02023 -0.02028 2.81777 R13 2.12626 0.00082 0.00000 0.00174 0.00174 2.12800 R14 2.12029 -0.00223 0.00000 -0.00416 -0.00416 2.11613 R15 2.08475 0.00055 0.00000 0.00129 0.00129 2.08604 R16 2.66396 0.00650 0.00000 0.00451 0.00463 2.66858 R17 2.80579 0.00001 0.00000 -0.00103 -0.00098 2.80481 R18 2.06517 -0.00020 0.00000 -0.00133 -0.00133 2.06383 R19 2.82373 0.00024 0.00000 -0.00048 -0.00046 2.82327 R20 2.06381 0.00254 0.00000 0.00395 0.00395 2.06776 R21 2.65784 0.00031 0.00000 0.00139 0.00129 2.65914 R22 2.30644 0.00005 0.00000 -0.00025 -0.00025 2.30619 R23 2.66638 0.00077 0.00000 0.00060 0.00052 2.66690 R24 2.30684 0.00016 0.00000 0.00042 0.00042 2.30726 A1 2.05765 0.00091 0.00000 0.01111 0.01073 2.06839 A2 2.10450 -0.00031 0.00000 -0.01570 -0.01565 2.08885 A3 2.10783 -0.00061 0.00000 0.00046 0.00044 2.10827 A4 2.06371 0.00123 0.00000 -0.00137 -0.00181 2.06190 A5 2.08238 0.00198 0.00000 0.01922 0.01937 2.10175 A6 2.13140 -0.00334 0.00000 -0.01880 -0.01856 2.11284 A7 2.12620 -0.00277 0.00000 -0.00492 -0.00512 2.12108 A8 2.09989 0.00084 0.00000 -0.00194 -0.00181 2.09808 A9 2.11636 -0.00184 0.00000 -0.00343 -0.00360 2.11276 A10 2.01863 0.00135 0.00000 0.00902 0.00907 2.02770 A11 1.37985 0.00497 0.00000 0.00544 0.00569 1.38554 A12 1.44908 -0.00066 0.00000 -0.00568 -0.00575 1.44333 A13 1.99286 -0.00188 0.00000 -0.00485 -0.00506 1.98780 A14 1.90559 0.00159 0.00000 0.00227 0.00227 1.90785 A15 1.89305 -0.00031 0.00000 -0.00443 -0.00429 1.88876 A16 1.90903 0.00035 0.00000 0.00644 0.00669 1.91572 A17 1.90685 0.00085 0.00000 0.00267 0.00252 1.90936 A18 1.85112 -0.00051 0.00000 -0.00202 -0.00206 1.84906 A19 1.96105 0.00347 0.00000 0.01723 0.01709 1.97814 A20 1.88618 0.00094 0.00000 0.00121 0.00124 1.88742 A21 1.96190 -0.00444 0.00000 -0.02619 -0.02613 1.93577 A22 1.85046 -0.00014 0.00000 -0.01837 -0.01836 1.83210 A23 1.91018 0.00075 0.00000 0.01260 0.01287 1.92304 A24 1.88918 -0.00046 0.00000 0.01382 0.01380 1.90299 A25 2.08997 -0.00333 0.00000 -0.01842 -0.01866 2.07131 A26 2.09556 -0.00024 0.00000 -0.01072 -0.01072 2.08484 A27 2.00211 0.00289 0.00000 0.01677 0.01659 2.01870 A28 1.87249 -0.00070 0.00000 -0.00188 -0.00220 1.87029 A29 2.18991 0.00219 0.00000 -0.00147 -0.00133 2.18858 A30 2.11382 -0.00143 0.00000 0.00155 0.00169 2.11551 A31 1.86124 -0.00078 0.00000 0.00130 0.00093 1.86217 A32 2.18135 0.00019 0.00000 -0.00770 -0.00755 2.17380 A33 2.09071 0.00019 0.00000 0.00657 0.00675 2.09746 A34 1.90334 0.00026 0.00000 -0.00244 -0.00301 1.90033 A35 2.34841 -0.00020 0.00000 0.00178 0.00204 2.35045 A36 2.03143 -0.00006 0.00000 0.00068 0.00094 2.03237 A37 1.88470 0.00109 0.00000 0.00048 -0.00051 1.88419 A38 1.90161 0.00018 0.00000 -0.00064 -0.00116 1.90045 A39 2.35739 -0.00008 0.00000 -0.00088 -0.00063 2.35676 A40 2.02415 -0.00009 0.00000 0.00156 0.00181 2.02596 A41 1.13307 -0.01220 0.00000 0.01999 0.01999 1.15305 D1 -0.01873 0.00081 0.00000 -0.05558 -0.05566 -0.07439 D2 3.01088 -0.00060 0.00000 -0.06610 -0.06642 2.94446 D3 -2.98781 0.00094 0.00000 -0.02888 -0.02890 -3.01672 D4 0.04180 -0.00047 0.00000 -0.03940 -0.03967 0.00213 D5 0.61685 0.00117 0.00000 0.03151 0.03147 0.64833 D6 -3.00430 0.00033 0.00000 0.00690 0.00722 -2.99708 D7 -2.69759 0.00107 0.00000 0.00308 0.00276 -2.69483 D8 -0.03556 0.00023 0.00000 -0.02152 -0.02149 -0.05705 D9 -0.51338 -0.00252 0.00000 0.02602 0.02576 -0.48762 D10 2.93543 -0.00052 0.00000 0.01603 0.01579 2.95122 D11 1.17307 0.00108 0.00000 0.02768 0.02750 1.20058 D12 2.74352 -0.00143 0.00000 0.03424 0.03401 2.77753 D13 -0.09086 0.00057 0.00000 0.02425 0.02405 -0.06681 D14 -1.85321 0.00216 0.00000 0.03590 0.03576 -1.81745 D15 0.42590 0.00106 0.00000 0.02336 0.02305 0.44895 D16 2.56872 0.00140 0.00000 0.03006 0.02992 2.59864 D17 -1.70473 0.00146 0.00000 0.02648 0.02636 -1.67837 D18 -3.00952 -0.00090 0.00000 0.03124 0.03096 -2.97857 D19 -0.86670 -0.00056 0.00000 0.03794 0.03782 -0.82888 D20 1.14304 -0.00049 0.00000 0.03436 0.03426 1.17730 D21 -1.67086 0.00060 0.00000 0.02481 0.02459 -1.64627 D22 0.47196 0.00094 0.00000 0.03151 0.03146 0.50342 D23 2.48170 0.00101 0.00000 0.02793 0.02790 2.50960 D24 -0.10777 0.00124 0.00000 0.01060 0.01068 -0.09709 D25 1.99927 0.00067 0.00000 0.00756 0.00752 2.00679 D26 -2.22613 0.00107 0.00000 0.01730 0.01725 -2.20888 D27 0.13791 0.00136 0.00000 -0.03681 -0.03687 0.10104 D28 -1.89761 -0.00105 0.00000 -0.02494 -0.02491 -1.92252 D29 2.30188 0.00161 0.00000 -0.02698 -0.02704 2.27483 D30 -2.00304 0.00035 0.00000 -0.04124 -0.04131 -2.04435 D31 2.24463 -0.00206 0.00000 -0.02937 -0.02936 2.21527 D32 0.16093 0.00060 0.00000 -0.03140 -0.03149 0.12944 D33 2.26095 0.00029 0.00000 -0.04390 -0.04401 2.21693 D34 0.22543 -0.00211 0.00000 -0.03202 -0.03206 0.19337 D35 -1.85827 0.00055 0.00000 -0.03406 -0.03419 -1.89246 D36 -0.65425 -0.00259 0.00000 0.01734 0.01750 -0.63676 D37 2.94245 -0.00108 0.00000 0.04730 0.04758 2.99003 D38 1.40254 0.00035 0.00000 0.01680 0.01672 1.41927 D39 -1.28393 0.00186 0.00000 0.04677 0.04681 -1.23713 D40 -2.84668 0.00011 0.00000 0.02937 0.02926 -2.81743 D41 0.75002 0.00162 0.00000 0.05934 0.05934 0.80936 D42 0.02701 0.00002 0.00000 -0.00364 -0.00364 0.02337 D43 2.59881 -0.00066 0.00000 -0.00055 -0.00061 2.59820 D44 -2.63298 0.00047 0.00000 -0.00031 -0.00029 -2.63327 D45 -0.06117 -0.00021 0.00000 0.00277 0.00274 -0.05843 D46 -0.04816 0.00053 0.00000 -0.03907 -0.03905 -0.08720 D47 3.10249 -0.00018 0.00000 -0.04476 -0.04473 3.05776 D48 2.63716 0.00129 0.00000 -0.04317 -0.04317 2.59399 D49 -0.49538 0.00058 0.00000 -0.04886 -0.04886 -0.54424 D50 -1.92168 0.00203 0.00000 -0.00179 -0.00186 -1.92354 D51 1.76278 0.00217 0.00000 0.00297 0.00305 1.76583 D52 0.00257 -0.00055 0.00000 0.04540 0.04534 0.04790 D53 -3.14088 -0.00040 0.00000 0.05507 0.05507 -3.08582 D54 -2.60467 0.00006 0.00000 0.04797 0.04794 -2.55673 D55 0.53507 0.00021 0.00000 0.05764 0.05767 0.59274 D56 -0.03271 0.00087 0.00000 -0.06992 -0.06986 -0.10257 D57 3.11037 0.00075 0.00000 -0.07762 -0.07759 3.03277 D58 0.04959 -0.00082 0.00000 0.06770 0.06772 0.11732 D59 -3.09911 -0.00026 0.00000 0.07215 0.07219 -3.02693 Item Value Threshold Converged? Maximum Force 0.012198 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.122671 0.001800 NO RMS Displacement 0.030056 0.001200 NO Predicted change in Energy=-6.434117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985671 0.654857 -1.115121 2 6 0 1.399623 -0.514560 -0.476446 3 6 0 0.452617 -1.242802 0.238119 4 6 0 -0.730310 -0.587301 0.851030 5 6 0 -1.147938 0.705421 0.158569 6 6 0 -0.371253 0.988366 -1.082430 7 1 0 1.681239 1.187035 -1.783121 8 1 0 2.415638 -0.906012 -0.634622 9 1 0 0.691211 -2.254680 0.603171 10 1 0 -1.591667 -1.308714 0.860323 11 1 0 -0.494269 -0.373707 1.930586 12 1 0 -0.915679 1.563982 0.849225 13 1 0 -2.245277 0.702819 -0.064598 14 1 0 -0.738040 1.830743 -1.694335 15 6 0 -0.723676 -1.799603 -1.556968 16 6 0 -1.137026 -0.609823 -2.195515 17 6 0 -0.353938 -0.509075 -3.463855 18 8 0 0.454629 -1.653584 -3.591931 19 6 0 0.328491 -2.410190 -2.407320 20 8 0 1.066616 -3.377586 -2.307154 21 8 0 -0.270664 0.317984 -4.357371 22 1 0 -1.342125 -2.410456 -0.895806 23 1 0 -2.147397 -0.193661 -2.138402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395277 0.000000 3 C 2.390923 1.392034 0.000000 4 C 2.890207 2.510796 1.484809 0.000000 5 C 2.485383 2.895110 2.522633 1.524810 0.000000 6 C 1.397690 2.400417 2.720426 2.519904 1.491099 7 H 1.101478 2.163824 3.391022 3.987805 3.465019 8 H 2.170713 1.100245 2.174524 3.493669 3.990606 9 H 3.391850 2.166896 1.101857 2.205065 3.513167 10 H 3.794820 3.371268 2.137891 1.123592 2.178553 11 H 3.538997 3.066019 2.125174 1.125513 2.175281 12 H 2.881023 3.382065 3.181779 2.159255 1.126089 13 H 3.397783 3.864832 3.340017 2.190413 1.119806 14 H 2.165497 3.399015 3.820828 3.510823 2.206269 15 C 3.023486 2.706892 2.217212 2.695955 3.065650 16 C 2.696760 3.065757 2.974929 3.073656 2.696609 17 C 2.943781 3.464047 3.859209 4.331975 3.902229 18 O 3.427171 3.449151 3.852016 4.720269 4.711622 19 C 3.390601 2.910157 2.894226 3.880828 4.297750 20 O 4.205722 3.414573 3.378271 4.581349 5.258801 21 O 3.493429 4.306340 4.906904 5.306435 4.616647 22 H 3.855241 3.359683 2.422871 2.598009 3.295164 23 H 3.403410 3.930194 3.675407 3.331635 2.661455 6 7 8 9 10 6 C 0.000000 7 H 2.177880 0.000000 8 H 3.399405 2.497846 0.000000 9 H 3.806236 4.303481 2.514893 0.000000 10 H 3.246579 4.891674 4.295989 2.484454 0.000000 11 H 3.308874 4.578251 3.915508 2.589489 1.795545 12 H 2.087829 3.716897 4.404582 4.150279 2.951180 13 H 2.151625 4.313389 4.963607 4.220863 2.308451 14 H 1.103884 2.505026 4.307958 4.900202 4.136562 15 C 2.849940 3.841193 3.391831 2.622061 2.614895 16 C 2.092743 3.367698 3.891727 3.725675 3.167537 17 C 2.813149 3.137451 3.979029 4.547546 4.568359 18 O 3.736251 3.584059 3.626306 4.244546 4.912110 19 C 3.714182 3.893530 3.124291 3.036249 3.946864 20 O 4.756989 4.635530 3.275042 3.141948 4.623809 21 O 3.344363 3.345435 4.751131 5.670166 5.622768 22 H 3.539691 4.782259 4.056150 2.530940 2.088084 23 H 2.380536 4.085462 4.856962 4.452159 3.247234 11 12 13 14 15 11 H 0.000000 12 H 2.258665 0.000000 13 H 2.864559 1.828799 0.000000 14 H 4.249598 2.563673 2.489985 0.000000 15 C 3.774764 4.140089 3.287028 3.632973 0.000000 16 C 4.182535 3.747648 2.737163 2.523240 1.412153 17 C 5.397964 4.818275 4.074407 2.958628 2.332034 18 O 5.747755 5.652817 5.028340 4.142930 2.356013 19 C 4.862265 5.286500 4.669416 4.430728 1.484240 20 O 5.423845 6.189613 5.713790 5.546082 2.501590 21 O 6.329837 5.392328 4.740790 3.098167 3.540006 22 H 3.585485 4.361553 3.346501 4.357791 1.092134 23 H 4.395670 3.678635 2.261398 2.506331 2.223532 16 17 18 19 20 16 C 0.000000 17 C 1.494009 0.000000 18 O 2.360673 1.407155 0.000000 19 C 2.331077 2.279520 1.411265 0.000000 20 O 3.539634 3.403570 2.235479 1.220950 0.000000 21 O 2.506996 1.220382 2.235850 3.406555 4.432713 22 H 2.230154 3.344643 3.327202 2.252916 2.954535 23 H 1.094213 2.252289 3.318834 3.333967 4.527221 21 22 23 21 O 0.000000 22 H 4.535950 0.000000 23 H 2.950886 2.665836 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 0.846491 -0.671744 1.453982 2 6 0 0.899472 0.722344 1.431419 3 6 0 1.409632 1.341589 0.293863 4 6 0 2.409403 0.669230 -0.573921 5 6 0 2.356802 -0.853393 -0.511493 6 6 0 1.221544 -1.372308 0.304163 7 1 0 0.341059 -1.184954 2.287293 8 1 0 0.441791 1.310429 2.240878 9 1 0 1.304465 2.430327 0.160900 10 1 0 2.269969 1.010995 -1.635153 11 1 0 3.433918 1.020741 -0.267999 12 1 0 3.283452 -1.214884 0.016445 13 1 0 2.326904 -1.294800 -1.540197 14 1 0 1.056689 -2.462703 0.254958 15 6 0 -0.249521 0.678795 -1.019128 16 6 0 -0.294470 -0.732316 -0.988773 17 6 0 -1.527185 -1.106271 -0.232047 18 8 0 -2.221142 0.067218 0.116424 19 6 0 -1.426023 1.170835 -0.259716 20 8 0 -1.832459 2.268460 0.087772 21 8 0 -2.024175 -2.159888 0.131578 22 1 0 0.206587 1.280356 -1.808335 23 1 0 0.080510 -1.382396 -1.785069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585813 0.8541944 0.6492868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3487644350 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493536505076E-01 A.U. after 14 cycles Convg = 0.9863D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002784000 -0.002590753 -0.005780215 2 6 -0.001438151 0.003632364 0.005415790 3 6 -0.002061907 -0.003937839 -0.009775262 4 6 -0.003802323 0.001720440 0.002071770 5 6 0.006077661 -0.000103325 0.002182181 6 6 -0.000001221 0.000471082 -0.001866610 7 1 -0.000740284 0.000777380 0.000313106 8 1 -0.000112007 -0.000457421 0.000135988 9 1 0.000578554 0.000002700 0.000137838 10 1 -0.000814162 0.000458847 0.001255673 11 1 0.000586110 0.000901896 -0.000090779 12 1 -0.004745609 0.000753982 0.002034930 13 1 0.000040577 0.000149704 0.002088827 14 1 -0.000149910 -0.001128228 -0.001002701 15 6 0.001594622 -0.000606456 0.002525166 16 6 0.001742586 0.001308445 0.001135436 17 6 -0.001036905 -0.000328445 0.000691620 18 8 0.003993320 0.002610973 0.001837445 19 6 -0.001477096 -0.002497595 -0.001142425 20 8 -0.000967512 -0.000070163 -0.000765267 21 8 -0.000960704 -0.000969670 -0.000383650 22 1 0.000959656 -0.001426023 -0.000643362 23 1 -0.000049294 0.001328106 -0.000375500 ------------------------------------------------------------------- Cartesian Forces: Max 0.009775262 RMS 0.002334210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019091093 RMS 0.002230765 Search for a saddle point. Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 27 28 29 30 Eigenvalues --- -0.63253 -0.00036 0.00269 0.00804 0.01258 Eigenvalues --- 0.01383 0.01554 0.02391 0.02537 0.02704 Eigenvalues --- 0.03739 0.03981 0.04024 0.04493 0.04754 Eigenvalues --- 0.05173 0.05390 0.05804 0.06177 0.06525 Eigenvalues --- 0.06661 0.07485 0.08206 0.08955 0.09191 Eigenvalues --- 0.09595 0.10667 0.11322 0.11837 0.12389 Eigenvalues --- 0.15675 0.16091 0.18944 0.20653 0.21411 Eigenvalues --- 0.23087 0.25980 0.26765 0.28222 0.29873 Eigenvalues --- 0.30264 0.30994 0.32479 0.32815 0.32881 Eigenvalues --- 0.34698 0.35187 0.35614 0.35968 0.36213 Eigenvalues --- 0.36532 0.38406 0.40054 0.46025 0.52034 Eigenvalues --- 0.56080 0.72531 0.75967 0.88554 1.16505 Eigenvalues --- 1.21088 1.22762 3.426161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.56819 0.26034 -0.25867 -0.21551 -0.17029 R1 D24 D21 D45 D26 1 0.16975 0.16750 -0.16265 0.16198 0.15179 RFO step: Lambda0=3.066796836D-04 Lambda=-3.04556881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02634422 RMS(Int)= 0.00048954 Iteration 2 RMS(Cart)= 0.00062145 RMS(Int)= 0.00011783 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00011783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00018 0.00000 0.00036 0.00044 2.63713 R2 2.64125 0.00127 0.00000 -0.00279 -0.00269 2.63857 R3 2.08149 -0.00028 0.00000 0.00021 0.00021 2.08170 R4 2.63056 -0.00057 0.00000 -0.00004 -0.00006 2.63050 R5 2.07916 0.00004 0.00000 0.00011 0.00011 2.07928 R6 2.80588 0.00445 0.00000 0.00077 0.00069 2.80657 R7 2.08221 0.00017 0.00000 -0.00019 -0.00019 2.08202 R8 4.57856 -0.00385 0.00000 0.01109 0.01109 4.58966 R9 2.88147 -0.00156 0.00000 0.00119 0.00111 2.88259 R10 2.12328 0.00034 0.00000 -0.00143 -0.00143 2.12185 R11 2.12691 0.00021 0.00000 0.00062 0.00062 2.12753 R12 2.81777 0.00439 0.00000 -0.00463 -0.00462 2.81315 R13 2.12800 0.00084 0.00000 -0.00024 -0.00024 2.12776 R14 2.11613 -0.00046 0.00000 0.00059 0.00059 2.11672 R15 2.08604 -0.00026 0.00000 0.00003 0.00003 2.08607 R16 2.66858 0.00105 0.00000 -0.00209 -0.00201 2.66658 R17 2.80481 0.00070 0.00000 -0.00203 -0.00203 2.80278 R18 2.06383 -0.00009 0.00000 -0.00380 -0.00380 2.06004 R19 2.82327 -0.00083 0.00000 -0.00020 -0.00015 2.82311 R20 2.06776 0.00053 0.00000 0.00135 0.00135 2.06912 R21 2.65914 -0.00006 0.00000 0.00001 -0.00003 2.65910 R22 2.30619 -0.00044 0.00000 0.00008 0.00008 2.30627 R23 2.66690 -0.00019 0.00000 0.00163 0.00155 2.66845 R24 2.30726 -0.00059 0.00000 -0.00005 -0.00005 2.30721 A1 2.06839 -0.00124 0.00000 0.00306 0.00298 2.07137 A2 2.08885 0.00149 0.00000 -0.00145 -0.00142 2.08743 A3 2.10827 -0.00007 0.00000 -0.00079 -0.00076 2.10751 A4 2.06190 0.00144 0.00000 0.00006 -0.00014 2.06176 A5 2.10175 -0.00028 0.00000 0.00248 0.00258 2.10433 A6 2.11284 -0.00135 0.00000 -0.00241 -0.00231 2.11053 A7 2.12108 -0.00098 0.00000 -0.00773 -0.00789 2.11319 A8 2.09808 0.00033 0.00000 0.00319 0.00317 2.10125 A9 2.11276 -0.00358 0.00000 0.01291 0.01280 2.12556 A10 2.02770 0.00038 0.00000 0.00040 0.00046 2.02816 A11 1.38554 0.00419 0.00000 -0.00643 -0.00628 1.37926 A12 1.44333 0.00054 0.00000 0.00744 0.00736 1.45069 A13 1.98780 -0.00005 0.00000 -0.00495 -0.00533 1.98247 A14 1.90785 0.00097 0.00000 0.00498 0.00506 1.91292 A15 1.88876 -0.00017 0.00000 -0.00581 -0.00566 1.88310 A16 1.91572 -0.00075 0.00000 0.00271 0.00289 1.91861 A17 1.90936 0.00008 0.00000 0.00178 0.00178 1.91115 A18 1.84906 -0.00007 0.00000 0.00165 0.00160 1.85066 A19 1.97814 -0.00048 0.00000 0.00940 0.00911 1.98725 A20 1.88742 0.00104 0.00000 0.00284 0.00281 1.89023 A21 1.93577 -0.00178 0.00000 -0.01100 -0.01089 1.92488 A22 1.83210 0.00231 0.00000 0.00515 0.00513 1.83724 A23 1.92304 0.00092 0.00000 -0.00221 -0.00206 1.92098 A24 1.90299 -0.00185 0.00000 -0.00357 -0.00360 1.89939 A25 2.07131 0.00009 0.00000 0.00241 0.00218 2.07349 A26 2.08484 -0.00044 0.00000 0.00270 0.00266 2.08750 A27 2.01870 0.00043 0.00000 0.00602 0.00597 2.02467 A28 1.87029 -0.00023 0.00000 0.00387 0.00361 1.87390 A29 2.18858 0.00257 0.00000 -0.00652 -0.00646 2.18212 A30 2.11551 -0.00158 0.00000 0.00825 0.00836 2.12387 A31 1.86217 -0.00028 0.00000 -0.00062 -0.00083 1.86134 A32 2.17380 0.00071 0.00000 -0.00033 -0.00025 2.17355 A33 2.09746 -0.00034 0.00000 0.00338 0.00348 2.10094 A34 1.90033 0.00074 0.00000 0.00152 0.00118 1.90151 A35 2.35045 -0.00027 0.00000 -0.00173 -0.00158 2.34887 A36 2.03237 -0.00048 0.00000 0.00028 0.00043 2.03280 A37 1.88419 -0.00011 0.00000 0.00282 0.00214 1.88634 A38 1.90045 0.00008 0.00000 -0.00016 -0.00057 1.89988 A39 2.35676 0.00029 0.00000 0.00041 0.00061 2.35737 A40 2.02596 -0.00037 0.00000 -0.00024 -0.00004 2.02592 A41 1.15305 -0.01909 0.00000 0.00193 0.00193 1.15499 D1 -0.07439 0.00268 0.00000 0.01507 0.01508 -0.05931 D2 2.94446 0.00082 0.00000 0.01609 0.01606 2.96052 D3 -3.01672 0.00164 0.00000 0.01062 0.01065 -3.00607 D4 0.00213 -0.00023 0.00000 0.01164 0.01163 0.01376 D5 0.64833 -0.00029 0.00000 -0.02160 -0.02156 0.62677 D6 -2.99708 0.00002 0.00000 0.00413 0.00416 -2.99292 D7 -2.69483 0.00095 0.00000 -0.01717 -0.01715 -2.71198 D8 -0.05705 0.00126 0.00000 0.00857 0.00857 -0.04848 D9 -0.48762 -0.00273 0.00000 -0.02890 -0.02890 -0.51653 D10 2.95122 -0.00172 0.00000 -0.01249 -0.01253 2.93869 D11 1.20058 -0.00018 0.00000 -0.03397 -0.03408 1.16649 D12 2.77753 -0.00093 0.00000 -0.03029 -0.03025 2.74728 D13 -0.06681 0.00008 0.00000 -0.01388 -0.01388 -0.08069 D14 -1.81745 0.00162 0.00000 -0.03537 -0.03543 -1.85289 D15 0.44895 0.00035 0.00000 0.04513 0.04502 0.49397 D16 2.59864 0.00007 0.00000 0.04893 0.04884 2.64748 D17 -1.67837 0.00041 0.00000 0.05036 0.05031 -1.62805 D18 -2.97857 -0.00062 0.00000 0.02987 0.02982 -2.94875 D19 -0.82888 -0.00090 0.00000 0.03367 0.03363 -0.79525 D20 1.17730 -0.00056 0.00000 0.03510 0.03511 1.21241 D21 -1.64627 0.00220 0.00000 0.03481 0.03473 -1.61154 D22 0.50342 0.00191 0.00000 0.03861 0.03855 0.54196 D23 2.50960 0.00225 0.00000 0.04004 0.04002 2.54962 D24 -0.09709 -0.00001 0.00000 0.03150 0.03164 -0.06545 D25 2.00679 0.00080 0.00000 0.02040 0.02033 2.02711 D26 -2.20888 0.00002 0.00000 0.02032 0.02025 -2.18863 D27 0.10104 0.00138 0.00000 -0.04664 -0.04669 0.05435 D28 -1.92252 -0.00184 0.00000 -0.06019 -0.06019 -1.98271 D29 2.27483 0.00083 0.00000 -0.05108 -0.05112 2.22371 D30 -2.04435 0.00072 0.00000 -0.05166 -0.05168 -2.09604 D31 2.21527 -0.00250 0.00000 -0.06522 -0.06518 2.15009 D32 0.12944 0.00017 0.00000 -0.05611 -0.05612 0.07332 D33 2.21693 0.00118 0.00000 -0.05619 -0.05627 2.16066 D34 0.19337 -0.00204 0.00000 -0.06974 -0.06977 0.12360 D35 -1.89246 0.00063 0.00000 -0.06063 -0.06071 -1.95317 D36 -0.63676 -0.00191 0.00000 0.03774 0.03779 -0.59897 D37 2.99003 -0.00197 0.00000 0.01385 0.01387 3.00390 D38 1.41927 0.00054 0.00000 0.04940 0.04942 1.46868 D39 -1.23713 0.00048 0.00000 0.02551 0.02549 -1.21164 D40 -2.81743 0.00008 0.00000 0.04697 0.04700 -2.77042 D41 0.80936 0.00002 0.00000 0.02308 0.02308 0.83245 D42 0.02337 0.00003 0.00000 -0.00602 -0.00603 0.01733 D43 2.59820 0.00002 0.00000 -0.00075 -0.00079 2.59741 D44 -2.63327 -0.00091 0.00000 -0.02050 -0.02045 -2.65372 D45 -0.05843 -0.00092 0.00000 -0.01522 -0.01521 -0.07364 D46 -0.08720 0.00092 0.00000 0.03997 0.03996 -0.04725 D47 3.05776 -0.00046 0.00000 0.04007 0.04005 3.09781 D48 2.59399 0.00318 0.00000 0.04882 0.04887 2.64286 D49 -0.54424 0.00180 0.00000 0.04892 0.04896 -0.49527 D50 -1.92354 0.00442 0.00000 -0.00503 -0.00509 -1.92863 D51 1.76583 0.00279 0.00000 -0.01947 -0.01941 1.74642 D52 0.04790 -0.00097 0.00000 -0.02977 -0.02979 0.01812 D53 -3.08582 -0.00046 0.00000 -0.04138 -0.04138 -3.12719 D54 -2.55673 -0.00137 0.00000 -0.03339 -0.03339 -2.59012 D55 0.59274 -0.00086 0.00000 -0.04501 -0.04499 0.54775 D56 -0.10257 0.00153 0.00000 0.05479 0.05483 -0.04774 D57 3.03277 0.00112 0.00000 0.06401 0.06404 3.09681 D58 0.11732 -0.00155 0.00000 -0.05879 -0.05875 0.05856 D59 -3.02693 -0.00046 0.00000 -0.05886 -0.05882 -3.08575 Item Value Threshold Converged? Maximum Force 0.019091 0.000450 NO RMS Force 0.002231 0.000300 NO Maximum Displacement 0.111098 0.001800 NO RMS Displacement 0.026344 0.001200 NO Predicted change in Energy=-8.870980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988600 0.659465 -1.110975 2 6 0 1.406529 -0.508846 -0.472356 3 6 0 0.458664 -1.248198 0.229482 4 6 0 -0.714093 -0.589910 0.859595 5 6 0 -1.150604 0.688206 0.150568 6 6 0 -0.366788 0.993210 -1.077723 7 1 0 1.684108 1.193942 -1.777380 8 1 0 2.427412 -0.892217 -0.618977 9 1 0 0.695210 -2.264078 0.584308 10 1 0 -1.571623 -1.313197 0.907067 11 1 0 -0.446281 -0.354572 1.927494 12 1 0 -0.966879 1.556990 0.842849 13 1 0 -2.243267 0.644028 -0.091931 14 1 0 -0.737096 1.832102 -1.692320 15 6 0 -0.741778 -1.790226 -1.563109 16 6 0 -1.141814 -0.599573 -2.206145 17 6 0 -0.342407 -0.503398 -3.464524 18 8 0 0.491587 -1.632425 -3.563454 19 6 0 0.311635 -2.413387 -2.400829 20 8 0 1.016486 -3.405835 -2.306535 21 8 0 -0.271373 0.306803 -4.374452 22 1 0 -1.369258 -2.383001 -0.897332 23 1 0 -2.150493 -0.176431 -2.157293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.390990 1.392000 0.000000 4 C 2.888467 2.505534 1.485175 0.000000 5 C 2.483648 2.891348 2.519054 1.525399 0.000000 6 C 1.396270 2.401519 2.722879 2.525884 1.488655 7 H 1.101587 2.163244 3.390170 3.985866 3.465305 8 H 2.172546 1.100306 2.173148 3.485200 3.986494 9 H 3.392221 2.168721 1.101756 2.205619 3.508723 10 H 3.810332 3.379227 2.141358 1.122834 2.180633 11 H 3.509907 3.035784 2.121495 1.125840 2.177366 12 H 2.906351 3.410353 3.205850 2.161796 1.125964 13 H 3.388753 3.846407 3.314251 2.183204 1.120120 14 H 2.165887 3.400512 3.822488 3.518372 2.208104 15 C 3.033087 2.728901 2.224463 2.703890 3.040798 16 C 2.706148 3.083554 2.985719 3.095448 2.685618 17 C 2.943302 3.465815 3.852547 4.340926 3.891271 18 O 3.393293 3.413860 3.812490 4.701475 4.677187 19 C 3.400651 2.923197 2.880593 3.873958 4.274066 20 O 4.237547 3.450926 3.376084 4.576977 5.243548 21 O 3.515990 4.325158 4.913979 5.328728 4.625399 22 H 3.855092 3.376100 2.428742 2.594457 3.252416 23 H 3.412830 3.949926 3.695007 3.366871 2.659623 6 7 8 9 10 6 C 0.000000 7 H 2.176232 0.000000 8 H 3.401887 2.499291 0.000000 9 H 3.807901 4.302719 2.516033 0.000000 10 H 3.272695 4.908338 4.300967 2.479290 0.000000 11 H 3.294566 4.545607 3.877072 2.598724 1.796282 12 H 2.089630 3.745015 4.433594 4.174918 2.933908 13 H 2.148228 4.308992 4.945004 4.189156 2.297789 14 H 1.103901 2.505336 4.311391 4.900329 4.164872 15 C 2.850216 3.851764 3.426597 2.626951 2.649145 16 C 2.100228 3.374369 3.917156 3.732541 3.222744 17 C 2.817312 3.135949 3.990014 4.535382 4.612760 18 O 3.716131 3.549721 3.600733 4.200522 4.933995 19 C 3.716957 3.909628 3.156813 3.013381 3.962228 20 O 4.772318 4.677998 3.340186 3.124709 4.626519 21 O 3.368780 3.369822 4.777519 5.668599 5.675340 22 H 3.526512 4.784563 4.088352 2.543901 2.107436 23 H 2.390634 4.089794 4.882211 4.469080 3.319281 11 12 13 14 15 11 H 0.000000 12 H 2.258660 0.000000 13 H 2.881742 1.826603 0.000000 14 H 4.239006 2.560385 2.498262 0.000000 15 C 3.785860 4.128336 3.216275 3.624635 0.000000 16 C 4.198900 3.738680 2.688799 2.518106 1.411091 17 C 5.395072 4.815457 4.037851 2.958217 2.330408 18 O 5.715157 5.631607 4.971231 4.124773 2.355307 19 C 4.852581 5.283932 4.605032 4.430124 1.483166 20 O 5.420046 6.203385 5.650827 5.557724 2.500873 21 O 6.338970 5.409892 4.726740 3.120459 3.538709 22 H 3.598062 4.325929 3.251994 4.335750 1.090125 23 H 4.429623 3.661494 2.224293 2.499619 2.223031 16 17 18 19 20 16 C 0.000000 17 C 1.493928 0.000000 18 O 2.361582 1.407137 0.000000 19 C 2.332453 2.281946 1.412085 0.000000 20 O 3.541672 3.407590 2.236146 1.220925 0.000000 21 O 2.506141 1.220426 2.236164 3.410941 4.440556 22 H 2.223811 3.343323 3.336813 2.255400 2.953611 23 H 1.094929 2.254981 3.328333 3.335470 4.525603 21 22 23 21 O 0.000000 22 H 4.531088 0.000000 23 H 2.946252 2.658342 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 0.851732 -0.691922 1.450435 2 6 0 0.913266 0.702217 1.444197 3 6 0 1.407861 1.332228 0.305721 4 6 0 2.415646 0.669288 -0.560665 5 6 0 2.335731 -0.853792 -0.534522 6 6 0 1.218922 -1.384065 0.294720 7 1 0 0.348139 -1.210643 2.281589 8 1 0 0.474885 1.285395 2.267846 9 1 0 1.298644 2.421254 0.179386 10 1 0 2.308275 1.040114 -1.615043 11 1 0 3.436392 0.998011 -0.217829 12 1 0 3.274664 -1.248951 -0.054887 13 1 0 2.265199 -1.256959 -1.577187 14 1 0 1.043718 -2.472159 0.231843 15 6 0 -0.248058 0.672588 -1.025084 16 6 0 -0.307643 -0.736910 -0.994368 17 6 0 -1.535446 -1.096651 -0.223065 18 8 0 -2.192171 0.084920 0.167621 19 6 0 -1.412524 1.181675 -0.260472 20 8 0 -1.820838 2.287301 0.058167 21 8 0 -2.057523 -2.146574 0.115365 22 1 0 0.221880 1.261948 -1.812602 23 1 0 0.055541 -1.391117 -1.793731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2537836 0.8547433 0.6498971 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2796544427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500093372357E-01 A.U. after 14 cycles Convg = 0.7298D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002565016 -0.001051852 -0.005886710 2 6 -0.002190350 0.001165837 0.005488641 3 6 -0.001151672 -0.002593492 -0.008006997 4 6 -0.002245926 0.001983219 0.000803593 5 6 0.003115902 0.000200946 0.004345035 6 6 0.001362473 0.000165103 -0.002438963 7 1 -0.000640192 0.000813637 0.000385365 8 1 -0.000271494 -0.000443238 -0.000560618 9 1 0.000658965 0.000020446 -0.000102735 10 1 -0.000829149 0.000369729 0.000897900 11 1 0.000235018 0.000954240 -0.000185394 12 1 -0.004243918 0.000429558 0.001905133 13 1 -0.000469667 0.000875854 0.001949565 14 1 -0.000033392 -0.000870704 -0.000372641 15 6 0.000701086 0.000474693 0.001341337 16 6 0.002049860 -0.001194432 0.000136718 17 6 -0.000750440 -0.000279008 0.000883247 18 8 0.002111097 0.001249389 0.001268282 19 6 -0.000394965 -0.000863748 -0.001151560 20 8 -0.000735235 0.000242304 -0.000664331 21 8 -0.000293271 -0.000693607 -0.000027347 22 1 0.000629703 -0.002496534 0.000384141 23 1 0.000820552 0.001541662 -0.000391662 ------------------------------------------------------------------- Cartesian Forces: Max 0.008006997 RMS 0.001942242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014917809 RMS 0.002050925 Search for a saddle point. Step number 31 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 27 28 29 30 31 Eigenvalues --- -0.62705 -0.00565 0.00749 0.00926 0.01301 Eigenvalues --- 0.01453 0.01537 0.02366 0.02559 0.02780 Eigenvalues --- 0.03613 0.03988 0.04077 0.04511 0.04757 Eigenvalues --- 0.05194 0.05397 0.05757 0.06137 0.06546 Eigenvalues --- 0.06668 0.07478 0.08213 0.08978 0.09145 Eigenvalues --- 0.09666 0.10659 0.11345 0.11897 0.12378 Eigenvalues --- 0.15748 0.16088 0.19013 0.20653 0.21449 Eigenvalues --- 0.23175 0.25975 0.26818 0.28250 0.29974 Eigenvalues --- 0.30326 0.31133 0.32486 0.32874 0.32977 Eigenvalues --- 0.34708 0.35195 0.35632 0.35986 0.36216 Eigenvalues --- 0.36674 0.38524 0.40116 0.46044 0.52107 Eigenvalues --- 0.56167 0.72620 0.75994 0.88700 1.16644 Eigenvalues --- 1.21090 1.22776 3.441041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.57333 -0.25936 0.25409 -0.21639 -0.17083 R1 D24 D21 D45 D26 1 0.17030 0.16817 -0.15824 0.15598 0.15230 RFO step: Lambda0=1.007933237D-04 Lambda=-5.76825817D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02986347 RMS(Int)= 0.00054485 Iteration 2 RMS(Cart)= 0.00061428 RMS(Int)= 0.00009777 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00009777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 0.00156 0.00000 0.00380 0.00389 2.64102 R2 2.63857 0.00139 0.00000 0.00261 0.00254 2.64111 R3 2.08170 -0.00024 0.00000 -0.00346 -0.00346 2.07824 R4 2.63050 -0.00151 0.00000 -0.00432 -0.00418 2.62632 R5 2.07928 -0.00002 0.00000 0.00201 0.00201 2.08129 R6 2.80657 0.00482 0.00000 -0.00424 -0.00421 2.80236 R7 2.08202 0.00009 0.00000 0.00097 0.00097 2.08298 R8 4.58966 -0.00300 0.00000 -0.00213 -0.00213 4.58753 R9 2.88259 -0.00154 0.00000 -0.00018 -0.00027 2.88232 R10 2.12185 0.00043 0.00000 0.00088 0.00088 2.12273 R11 2.12753 0.00008 0.00000 0.00123 0.00123 2.12876 R12 2.81315 0.00549 0.00000 0.00258 0.00249 2.81564 R13 2.12776 0.00081 0.00000 0.00283 0.00283 2.13059 R14 2.11672 0.00000 0.00000 0.00409 0.00409 2.12081 R15 2.08607 -0.00044 0.00000 -0.00005 -0.00005 2.08602 R16 2.66658 -0.00028 0.00000 -0.00299 -0.00295 2.66362 R17 2.80278 0.00095 0.00000 0.00350 0.00352 2.80630 R18 2.06004 0.00143 0.00000 -0.00504 -0.00504 2.05500 R19 2.82311 -0.00095 0.00000 -0.00295 -0.00296 2.82016 R20 2.06912 -0.00018 0.00000 -0.00114 -0.00114 2.06797 R21 2.65910 -0.00081 0.00000 0.00081 0.00077 2.65987 R22 2.30627 -0.00046 0.00000 -0.00038 -0.00038 2.30589 R23 2.66845 -0.00095 0.00000 -0.00409 -0.00410 2.66435 R24 2.30721 -0.00067 0.00000 -0.00016 -0.00016 2.30705 A1 2.07137 -0.00098 0.00000 -0.01764 -0.01790 2.05346 A2 2.08743 0.00132 0.00000 0.02082 0.02088 2.10830 A3 2.10751 -0.00008 0.00000 0.00052 0.00053 2.10804 A4 2.06176 0.00137 0.00000 0.01307 0.01308 2.07483 A5 2.10433 -0.00048 0.00000 -0.01747 -0.01749 2.08684 A6 2.11053 -0.00102 0.00000 0.00400 0.00400 2.11454 A7 2.11319 -0.00155 0.00000 0.00070 0.00049 2.11368 A8 2.10125 0.00099 0.00000 0.00015 0.00005 2.10130 A9 2.12556 -0.00381 0.00000 -0.00651 -0.00649 2.11906 A10 2.02816 0.00026 0.00000 0.00640 0.00636 2.03452 A11 1.37926 0.00563 0.00000 0.00072 0.00085 1.38011 A12 1.45069 -0.00066 0.00000 -0.01507 -0.01510 1.43559 A13 1.98247 0.00185 0.00000 -0.00041 -0.00066 1.98181 A14 1.91292 0.00026 0.00000 0.00633 0.00650 1.91942 A15 1.88310 -0.00053 0.00000 0.00401 0.00393 1.88703 A16 1.91861 -0.00099 0.00000 0.00252 0.00254 1.92115 A17 1.91115 -0.00097 0.00000 -0.01306 -0.01295 1.89820 A18 1.85066 0.00027 0.00000 0.00060 0.00055 1.85120 A19 1.98725 -0.00203 0.00000 -0.00126 -0.00171 1.98554 A20 1.89023 0.00082 0.00000 0.00292 0.00274 1.89297 A21 1.92488 -0.00049 0.00000 0.00936 0.00957 1.93445 A22 1.83724 0.00265 0.00000 0.02974 0.02991 1.86715 A23 1.92098 0.00116 0.00000 -0.01103 -0.01096 1.91002 A24 1.89939 -0.00205 0.00000 -0.03063 -0.03057 1.86882 A25 2.07349 0.00063 0.00000 0.02586 0.02569 2.09918 A26 2.08750 -0.00049 0.00000 -0.00770 -0.00763 2.07987 A27 2.02467 -0.00011 0.00000 -0.01102 -0.01103 2.01364 A28 1.87390 -0.00114 0.00000 -0.00322 -0.00330 1.87060 A29 2.18212 0.00441 0.00000 0.00011 0.00012 2.18224 A30 2.12387 -0.00261 0.00000 0.00753 0.00755 2.13142 A31 1.86134 0.00036 0.00000 0.00266 0.00256 1.86390 A32 2.17355 0.00103 0.00000 0.00414 0.00418 2.17774 A33 2.10094 -0.00105 0.00000 -0.00317 -0.00314 2.09780 A34 1.90151 0.00065 0.00000 -0.00115 -0.00130 1.90021 A35 2.34887 -0.00009 0.00000 0.00360 0.00368 2.35255 A36 2.03280 -0.00055 0.00000 -0.00245 -0.00237 2.03043 A37 1.88634 -0.00060 0.00000 -0.00115 -0.00140 1.88494 A38 1.89988 0.00077 0.00000 0.00088 0.00076 1.90064 A39 2.35737 -0.00001 0.00000 0.00030 0.00035 2.35772 A40 2.02592 -0.00075 0.00000 -0.00116 -0.00111 2.02481 A41 1.15499 -0.01492 0.00000 -0.00403 -0.00403 1.15095 D1 -0.05931 0.00286 0.00000 0.01238 0.01227 -0.04705 D2 2.96052 0.00159 0.00000 0.00896 0.00890 2.96942 D3 -3.00607 0.00134 0.00000 -0.00876 -0.00889 -3.01495 D4 0.01376 0.00007 0.00000 -0.01218 -0.01225 0.00151 D5 0.62677 -0.00051 0.00000 -0.03468 -0.03466 0.59211 D6 -2.99292 -0.00048 0.00000 -0.02121 -0.02104 -3.01397 D7 -2.71198 0.00118 0.00000 -0.01098 -0.01116 -2.72314 D8 -0.04848 0.00122 0.00000 0.00249 0.00245 -0.04603 D9 -0.51653 -0.00194 0.00000 -0.00249 -0.00257 -0.51910 D10 2.93869 -0.00088 0.00000 -0.03087 -0.03083 2.90787 D11 1.16649 0.00205 0.00000 -0.00543 -0.00546 1.16103 D12 2.74728 -0.00071 0.00000 0.00251 0.00240 2.74968 D13 -0.08069 0.00035 0.00000 -0.02588 -0.02586 -0.10654 D14 -1.85289 0.00328 0.00000 -0.00044 -0.00049 -1.85337 D15 0.49397 -0.00015 0.00000 0.01947 0.01950 0.51347 D16 2.64748 0.00008 0.00000 0.02725 0.02731 2.67478 D17 -1.62805 0.00025 0.00000 0.03345 0.03356 -1.59450 D18 -2.94875 -0.00103 0.00000 0.04570 0.04569 -2.90306 D19 -0.79525 -0.00080 0.00000 0.05348 0.05350 -0.74175 D20 1.21241 -0.00062 0.00000 0.05968 0.05975 1.27215 D21 -1.61154 0.00124 0.00000 0.02661 0.02657 -1.58497 D22 0.54196 0.00147 0.00000 0.03439 0.03437 0.57634 D23 2.54962 0.00164 0.00000 0.04059 0.04062 2.59024 D24 -0.06545 0.00179 0.00000 0.02016 0.02026 -0.04519 D25 2.02711 0.00285 0.00000 0.02056 0.02050 2.04761 D26 -2.18863 0.00195 0.00000 0.03139 0.03136 -2.15728 D27 0.05435 0.00129 0.00000 -0.04535 -0.04514 0.00921 D28 -1.98271 -0.00135 0.00000 -0.08353 -0.08337 -2.06608 D29 2.22371 0.00092 0.00000 -0.05354 -0.05343 2.17028 D30 -2.09604 0.00036 0.00000 -0.05524 -0.05512 -2.15115 D31 2.15009 -0.00228 0.00000 -0.09342 -0.09335 2.05674 D32 0.07332 0.00000 0.00000 -0.06342 -0.06341 0.00991 D33 2.16066 0.00116 0.00000 -0.04987 -0.04977 2.11089 D34 0.12360 -0.00148 0.00000 -0.08805 -0.08800 0.03560 D35 -1.95317 0.00079 0.00000 -0.05805 -0.05807 -2.01123 D36 -0.59897 -0.00135 0.00000 0.04815 0.04831 -0.55066 D37 3.00390 -0.00127 0.00000 0.03473 0.03476 3.03866 D38 1.46868 0.00027 0.00000 0.07039 0.07063 1.53931 D39 -1.21164 0.00035 0.00000 0.05698 0.05708 -1.15455 D40 -2.77042 -0.00010 0.00000 0.04536 0.04551 -2.72491 D41 0.83245 -0.00002 0.00000 0.03195 0.03196 0.86441 D42 0.01733 0.00002 0.00000 -0.00621 -0.00622 0.01111 D43 2.59741 0.00020 0.00000 -0.00115 -0.00116 2.59626 D44 -2.65372 -0.00037 0.00000 -0.01756 -0.01756 -2.67128 D45 -0.07364 -0.00018 0.00000 -0.01251 -0.01249 -0.08613 D46 -0.04725 0.00032 0.00000 -0.01564 -0.01566 -0.06291 D47 3.09781 -0.00067 0.00000 -0.02303 -0.02305 3.07476 D48 2.64286 0.00297 0.00000 -0.00704 -0.00704 2.63582 D49 -0.49527 0.00198 0.00000 -0.01443 -0.01442 -0.50970 D50 -1.92863 0.00320 0.00000 0.00461 0.00461 -1.92402 D51 1.74642 0.00201 0.00000 -0.00523 -0.00524 1.74118 D52 0.01812 -0.00037 0.00000 0.02610 0.02610 0.04422 D53 -3.12719 0.00010 0.00000 0.02728 0.02728 -3.09991 D54 -2.59012 -0.00133 0.00000 0.01858 0.01859 -2.57153 D55 0.54775 -0.00086 0.00000 0.01976 0.01977 0.56752 D56 -0.04774 0.00058 0.00000 -0.03597 -0.03594 -0.08368 D57 3.09681 0.00020 0.00000 -0.03692 -0.03689 3.05992 D58 0.05856 -0.00056 0.00000 0.03213 0.03213 0.09069 D59 -3.08575 0.00022 0.00000 0.03794 0.03794 -3.04782 Item Value Threshold Converged? Maximum Force 0.014918 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.153233 0.001800 NO RMS Displacement 0.029859 0.001200 NO Predicted change in Energy=-8.054543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988517 0.659685 -1.134288 2 6 0 1.396708 -0.513476 -0.493768 3 6 0 0.458829 -1.249370 0.220624 4 6 0 -0.700415 -0.589626 0.868717 5 6 0 -1.160383 0.675836 0.152166 6 6 0 -0.365714 0.998440 -1.066210 7 1 0 1.671505 1.202540 -1.803837 8 1 0 2.415269 -0.897718 -0.660839 9 1 0 0.687752 -2.276756 0.547830 10 1 0 -1.554072 -1.314325 0.957529 11 1 0 -0.407153 -0.322638 1.923090 12 1 0 -1.047966 1.547123 0.858843 13 1 0 -2.247596 0.608816 -0.118005 14 1 0 -0.737880 1.849984 -1.661946 15 6 0 -0.751739 -1.788661 -1.559100 16 6 0 -1.130463 -0.594528 -2.205152 17 6 0 -0.315823 -0.501848 -3.452117 18 8 0 0.483571 -1.655277 -3.560531 19 6 0 0.301257 -2.423098 -2.392169 20 8 0 1.008101 -3.412840 -2.286176 21 8 0 -0.206307 0.318871 -4.348432 22 1 0 -1.387330 -2.366152 -0.891949 23 1 0 -2.132192 -0.155528 -2.168253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397567 0.000000 3 C 2.400176 1.389789 0.000000 4 C 2.902636 2.502017 1.482947 0.000000 5 C 2.504595 2.893166 2.516536 1.525257 0.000000 6 C 1.397616 2.391592 2.718173 2.525455 1.489971 7 H 1.099755 2.176352 3.403071 3.997550 3.481803 8 H 2.164551 1.101372 2.174464 3.484530 3.990280 9 H 3.397450 2.167188 1.102267 2.208254 3.505703 10 H 3.838902 3.384483 2.144531 1.123302 2.182737 11 H 3.501487 3.021843 2.123004 1.126493 2.168058 12 H 2.984524 3.471608 3.240082 2.164853 1.127462 13 H 3.392321 3.831669 3.300343 2.191724 1.122282 14 H 2.162333 3.392205 3.818663 3.515304 2.201849 15 C 3.033703 2.716036 2.218947 2.708249 3.028063 16 C 2.685121 3.053194 2.973055 3.103810 2.677998 17 C 2.902205 3.418293 3.827259 4.338805 3.884724 18 O 3.391264 3.397435 3.802961 4.706982 4.681965 19 C 3.399727 2.906991 2.868651 3.872770 4.267719 20 O 4.232338 3.430750 3.356538 4.565404 5.231167 21 O 3.445937 4.256864 4.876275 5.318661 4.614441 22 H 3.854746 3.367762 2.427617 2.593809 3.224186 23 H 3.387105 3.922392 3.690069 3.385500 2.649514 6 7 8 9 10 6 C 0.000000 7 H 2.176238 0.000000 8 H 3.390222 2.504140 0.000000 9 H 3.800241 4.313191 2.519313 0.000000 10 H 3.294935 4.936000 4.306778 2.473844 0.000000 11 H 3.268468 4.531773 3.869557 2.628448 1.797547 12 H 2.114794 3.821535 4.503408 4.210879 2.907536 13 H 2.142984 4.307423 4.930175 4.169669 2.310026 14 H 1.103874 2.498891 4.300516 4.893417 4.188159 15 C 2.856551 3.857369 3.410365 2.597985 2.683682 16 C 2.102279 3.352840 3.879309 3.703338 3.271101 17 C 2.818848 3.093742 3.925151 4.489660 4.651705 18 O 3.739671 3.558691 3.565609 4.160115 4.968008 19 C 3.729603 3.920328 3.129430 2.968904 3.986490 20 O 4.778606 4.687695 3.308727 3.069999 4.635743 21 O 3.355622 3.283598 4.685199 5.613377 5.712881 22 H 3.520589 4.787857 4.082826 2.527236 2.134177 23 H 2.380459 4.055276 4.847942 4.452954 3.383422 11 12 13 14 15 11 H 0.000000 12 H 2.244832 0.000000 13 H 2.901880 1.809355 0.000000 14 H 4.205015 2.557784 2.490682 0.000000 15 C 3.793891 4.130575 3.172103 3.640125 0.000000 16 C 4.199939 3.739190 2.655599 2.534726 1.409527 17 C 5.378969 4.828944 4.010190 2.985625 2.330113 18 O 5.713092 5.668496 4.943316 4.169343 2.355740 19 C 4.851313 5.305859 4.567382 4.457832 1.485031 20 O 5.410195 6.222523 5.610191 5.579913 2.502726 21 O 6.307444 5.415968 4.706106 3.137528 3.538299 22 H 3.614020 4.300484 3.192097 4.334800 1.087457 23 H 4.443284 3.638389 2.191131 2.494500 2.223474 16 17 18 19 20 16 C 0.000000 17 C 1.492364 0.000000 18 O 2.359522 1.407545 0.000000 19 C 2.329907 2.279360 1.409914 0.000000 20 O 3.538771 3.403832 2.233415 1.220840 0.000000 21 O 2.506393 1.220226 2.234721 3.406314 4.433210 22 H 2.220166 3.343385 3.335708 2.259476 2.962687 23 H 1.094324 2.251098 3.321130 3.333720 4.526083 21 22 23 21 O 0.000000 22 H 4.533369 0.000000 23 H 2.947417 2.659066 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 0.825941 -0.724774 1.439520 2 6 0 0.872952 0.671963 1.449793 3 6 0 1.380105 1.334683 0.338437 4 6 0 2.416637 0.710383 -0.518873 5 6 0 2.345982 -0.812937 -0.549122 6 6 0 1.243143 -1.379348 0.277278 7 1 0 0.324484 -1.277242 2.247469 8 1 0 0.403180 1.225474 2.278021 9 1 0 1.231137 2.420449 0.220483 10 1 0 2.349276 1.120272 -1.562549 11 1 0 3.427054 1.018467 -0.127556 12 1 0 3.311326 -1.223364 -0.135805 13 1 0 2.253124 -1.187398 -1.603007 14 1 0 1.103247 -2.471230 0.195062 15 6 0 -0.243535 0.682398 -1.026131 16 6 0 -0.292052 -0.726083 -1.001783 17 6 0 -1.515103 -1.102174 -0.233763 18 8 0 -2.200864 0.070909 0.133377 19 6 0 -1.419782 1.174977 -0.265125 20 8 0 -1.831836 2.272839 0.074522 21 8 0 -2.017538 -2.156242 0.120427 22 1 0 0.234279 1.277263 -1.800981 23 1 0 0.079064 -1.377269 -1.799138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572985 0.8593983 0.6527555 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7418018589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500582308425E-01 A.U. after 14 cycles Convg = 0.7888D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003987077 -0.002057819 0.001710813 2 6 0.003435856 0.002917900 0.002385719 3 6 -0.001399722 -0.003847353 -0.008906900 4 6 -0.003682137 0.003941640 0.002279522 5 6 0.002125089 0.001101196 0.003260834 6 6 0.002524022 0.002855502 -0.001816783 7 1 0.000189044 -0.000077869 0.000041223 8 1 -0.000733101 -0.001359563 0.000040538 9 1 0.001278284 0.000792336 0.001209001 10 1 -0.000230220 0.000539885 0.000350743 11 1 0.000663736 -0.000253795 -0.000079574 12 1 -0.001390858 -0.000350304 -0.000212555 13 1 0.000055119 -0.000726894 0.001963298 14 1 -0.000426765 -0.001034807 -0.001155386 15 6 0.002204918 0.001269324 -0.000811716 16 6 -0.000032852 -0.000186029 -0.000718956 17 6 -0.000912293 -0.000814996 -0.000741331 18 8 0.003272269 0.002468177 0.000892889 19 6 -0.001222476 -0.001928099 0.000322393 20 8 -0.000906710 -0.000606854 -0.000396757 21 8 -0.000680099 -0.000306054 -0.000462784 22 1 -0.000252412 -0.003672667 0.001328428 23 1 0.000108385 0.001337142 -0.000482660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008906900 RMS 0.002021485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005791036 RMS 0.001406807 Search for a saddle point. Step number 32 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 30 31 32 Eigenvalues --- -0.62389 -0.00350 0.00849 0.00914 0.01282 Eigenvalues --- 0.01457 0.01588 0.02393 0.02589 0.02875 Eigenvalues --- 0.03565 0.03909 0.04069 0.04539 0.04770 Eigenvalues --- 0.05351 0.05401 0.05771 0.06117 0.06534 Eigenvalues --- 0.06720 0.07376 0.08266 0.09023 0.09108 Eigenvalues --- 0.10030 0.10637 0.11357 0.11909 0.12339 Eigenvalues --- 0.15896 0.16089 0.19108 0.20673 0.21473 Eigenvalues --- 0.23282 0.25985 0.26852 0.28269 0.30088 Eigenvalues --- 0.30329 0.31209 0.32486 0.32872 0.33153 Eigenvalues --- 0.34714 0.35198 0.35632 0.36013 0.36218 Eigenvalues --- 0.36790 0.38551 0.40103 0.46040 0.52158 Eigenvalues --- 0.56169 0.72620 0.76026 0.88814 1.16918 Eigenvalues --- 1.21089 1.22826 3.440931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.57353 -0.25972 0.25569 -0.21527 -0.17172 R1 D24 D21 D45 D26 1 0.17140 0.16402 -0.15599 0.15227 0.15176 RFO step: Lambda0=4.475388637D-06 Lambda=-3.54895639D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02810328 RMS(Int)= 0.00046836 Iteration 2 RMS(Cart)= 0.00065494 RMS(Int)= 0.00010511 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 0.00001 0.00000 -0.00104 -0.00097 2.64005 R2 2.64111 -0.00089 0.00000 0.00180 0.00186 2.64297 R3 2.07824 0.00005 0.00000 -0.00162 -0.00162 2.07662 R4 2.62632 -0.00095 0.00000 0.00129 0.00130 2.62762 R5 2.08129 -0.00021 0.00000 0.00100 0.00100 2.08229 R6 2.80236 0.00531 0.00000 -0.00313 -0.00316 2.79920 R7 2.08298 -0.00011 0.00000 0.00073 0.00073 2.08371 R8 4.58753 0.00041 0.00000 0.00925 0.00925 4.59678 R9 2.88232 -0.00176 0.00000 0.00246 0.00239 2.88471 R10 2.12273 -0.00015 0.00000 0.00096 0.00096 2.12369 R11 2.12876 0.00004 0.00000 -0.00083 -0.00083 2.12793 R12 2.81564 0.00247 0.00000 -0.00389 -0.00391 2.81173 R13 2.13059 -0.00054 0.00000 0.00057 0.00057 2.13117 R14 2.12081 -0.00048 0.00000 -0.00193 -0.00193 2.11888 R15 2.08602 -0.00003 0.00000 -0.00037 -0.00037 2.08565 R16 2.66362 0.00171 0.00000 -0.00090 -0.00084 2.66278 R17 2.80630 0.00016 0.00000 0.00261 0.00264 2.80894 R18 2.05500 0.00320 0.00000 0.00347 0.00347 2.05846 R19 2.82016 0.00038 0.00000 -0.00227 -0.00226 2.81790 R20 2.06797 0.00042 0.00000 -0.00157 -0.00157 2.06640 R21 2.65987 -0.00006 0.00000 0.00085 0.00080 2.66068 R22 2.30589 0.00007 0.00000 0.00008 0.00008 2.30597 R23 2.66435 0.00082 0.00000 -0.00091 -0.00095 2.66340 R24 2.30705 -0.00007 0.00000 -0.00029 -0.00029 2.30676 A1 2.05346 0.00282 0.00000 -0.01100 -0.01123 2.04223 A2 2.10830 -0.00177 0.00000 0.00999 0.01006 2.11836 A3 2.10804 -0.00095 0.00000 0.00364 0.00369 2.11173 A4 2.07483 -0.00091 0.00000 0.00800 0.00774 2.08258 A5 2.08684 0.00191 0.00000 -0.00923 -0.00912 2.07773 A6 2.11454 -0.00108 0.00000 0.00022 0.00034 2.11487 A7 2.11368 -0.00232 0.00000 0.00445 0.00422 2.11790 A8 2.10130 0.00127 0.00000 -0.00449 -0.00441 2.09688 A9 2.11906 -0.00173 0.00000 0.01045 0.01042 2.12948 A10 2.03452 0.00038 0.00000 -0.00251 -0.00239 2.03213 A11 1.38011 0.00579 0.00000 -0.00781 -0.00774 1.37238 A12 1.43559 -0.00152 0.00000 0.00537 0.00535 1.44094 A13 1.98181 0.00159 0.00000 -0.00620 -0.00667 1.97514 A14 1.91942 0.00031 0.00000 0.00099 0.00110 1.92052 A15 1.88703 -0.00131 0.00000 0.00953 0.00968 1.89671 A16 1.92115 -0.00079 0.00000 0.00041 0.00058 1.92173 A17 1.89820 -0.00014 0.00000 -0.00177 -0.00165 1.89654 A18 1.85120 0.00024 0.00000 -0.00259 -0.00268 1.84853 A19 1.98554 -0.00075 0.00000 0.00263 0.00218 1.98772 A20 1.89297 0.00091 0.00000 -0.00176 -0.00167 1.89130 A21 1.93445 -0.00167 0.00000 0.00493 0.00507 1.93952 A22 1.86715 0.00056 0.00000 0.00577 0.00588 1.87303 A23 1.91002 0.00159 0.00000 -0.00802 -0.00785 1.90217 A24 1.86882 -0.00057 0.00000 -0.00384 -0.00389 1.86493 A25 2.09918 -0.00176 0.00000 0.00323 0.00293 2.10212 A26 2.07987 0.00076 0.00000 0.00381 0.00392 2.08379 A27 2.01364 0.00098 0.00000 -0.00197 -0.00186 2.01179 A28 1.87060 -0.00034 0.00000 -0.00099 -0.00112 1.86948 A29 2.18224 0.00304 0.00000 -0.00007 -0.00009 2.18215 A30 2.13142 -0.00276 0.00000 -0.00622 -0.00621 2.12522 A31 1.86390 -0.00020 0.00000 0.00199 0.00184 1.86573 A32 2.17774 0.00104 0.00000 0.00218 0.00218 2.17991 A33 2.09780 -0.00084 0.00000 0.00431 0.00431 2.10211 A34 1.90021 0.00042 0.00000 0.00091 0.00069 1.90090 A35 2.35255 -0.00030 0.00000 -0.00045 -0.00034 2.35220 A36 2.03043 -0.00012 0.00000 -0.00048 -0.00038 2.03005 A37 1.88494 -0.00013 0.00000 0.00128 0.00089 1.88583 A38 1.90064 0.00038 0.00000 0.00113 0.00094 1.90159 A39 2.35772 -0.00038 0.00000 -0.00084 -0.00075 2.35697 A40 2.02481 0.00000 0.00000 -0.00028 -0.00019 2.02462 A41 1.15095 -0.00138 0.00000 -0.01693 -0.01693 1.13402 D1 -0.04705 0.00188 0.00000 0.04308 0.04307 -0.00397 D2 2.96942 0.00108 0.00000 0.03413 0.03416 3.00358 D3 -3.01495 0.00129 0.00000 0.02580 0.02574 -2.98922 D4 0.00151 0.00049 0.00000 0.01684 0.01682 0.01833 D5 0.59211 0.00041 0.00000 -0.01647 -0.01653 0.57558 D6 -3.01397 0.00064 0.00000 -0.00474 -0.00475 -3.01871 D7 -2.72314 0.00092 0.00000 0.00147 0.00141 -2.72173 D8 -0.04603 0.00114 0.00000 0.01321 0.01319 -0.03284 D9 -0.51910 -0.00214 0.00000 -0.01682 -0.01678 -0.53588 D10 2.90787 0.00057 0.00000 -0.00585 -0.00586 2.90200 D11 1.16103 0.00294 0.00000 -0.01730 -0.01732 1.14371 D12 2.74968 -0.00155 0.00000 -0.00703 -0.00699 2.74269 D13 -0.10654 0.00116 0.00000 0.00394 0.00393 -0.10261 D14 -1.85337 0.00353 0.00000 -0.00752 -0.00753 -1.86090 D15 0.51347 0.00097 0.00000 -0.03938 -0.03945 0.47403 D16 2.67478 0.00133 0.00000 -0.04261 -0.04269 2.63210 D17 -1.59450 0.00105 0.00000 -0.03986 -0.03985 -1.63434 D18 -2.90306 -0.00149 0.00000 -0.05031 -0.05035 -2.95341 D19 -0.74175 -0.00113 0.00000 -0.05355 -0.05359 -0.79534 D20 1.27215 -0.00141 0.00000 -0.05079 -0.05075 1.22140 D21 -1.58497 -0.00010 0.00000 -0.04765 -0.04769 -1.63267 D22 0.57634 0.00026 0.00000 -0.05089 -0.05094 0.52540 D23 2.59024 -0.00002 0.00000 -0.04813 -0.04809 2.54215 D24 -0.04519 0.00248 0.00000 -0.00917 -0.00902 -0.05421 D25 2.04761 0.00296 0.00000 -0.00721 -0.00733 2.04029 D26 -2.15728 0.00228 0.00000 -0.00939 -0.00942 -2.16670 D27 0.00921 0.00088 0.00000 0.05972 0.05968 0.06889 D28 -2.06608 0.00001 0.00000 0.05203 0.05205 -2.01402 D29 2.17028 0.00112 0.00000 0.05493 0.05488 2.22516 D30 -2.15115 -0.00008 0.00000 0.06265 0.06265 -2.08851 D31 2.05674 -0.00094 0.00000 0.05495 0.05502 2.11176 D32 0.00991 0.00016 0.00000 0.05785 0.05785 0.06776 D33 2.11089 0.00014 0.00000 0.06654 0.06647 2.17736 D34 0.03560 -0.00072 0.00000 0.05885 0.05885 0.09444 D35 -2.01123 0.00038 0.00000 0.06175 0.06168 -1.94956 D36 -0.55066 -0.00096 0.00000 -0.04040 -0.04037 -0.59104 D37 3.03866 -0.00115 0.00000 -0.05312 -0.05310 2.98555 D38 1.53931 0.00011 0.00000 -0.03708 -0.03710 1.50221 D39 -1.15455 -0.00009 0.00000 -0.04980 -0.04983 -1.20438 D40 -2.72491 0.00055 0.00000 -0.04256 -0.04252 -2.76743 D41 0.86441 0.00035 0.00000 -0.05528 -0.05525 0.80916 D42 0.01111 -0.00027 0.00000 0.00353 0.00354 0.01465 D43 2.59626 -0.00062 0.00000 0.01975 0.01974 2.61599 D44 -2.67128 0.00078 0.00000 0.02104 0.02108 -2.65020 D45 -0.08613 0.00043 0.00000 0.03726 0.03728 -0.04885 D46 -0.06291 0.00105 0.00000 0.02344 0.02345 -0.03946 D47 3.07476 0.00023 0.00000 0.02544 0.02544 3.10019 D48 2.63582 0.00187 0.00000 0.00847 0.00851 2.64433 D49 -0.50970 0.00105 0.00000 0.01048 0.01050 -0.49920 D50 -1.92402 -0.00087 0.00000 -0.00574 -0.00575 -1.92977 D51 1.74118 -0.00058 0.00000 0.01263 0.01264 1.75381 D52 0.04422 -0.00058 0.00000 -0.02948 -0.02948 0.01474 D53 -3.09991 -0.00016 0.00000 -0.03618 -0.03618 -3.13610 D54 -2.57153 -0.00096 0.00000 -0.04404 -0.04404 -2.61557 D55 0.56752 -0.00054 0.00000 -0.05074 -0.05074 0.51678 D56 -0.08368 0.00125 0.00000 0.04418 0.04418 -0.03950 D57 3.05992 0.00092 0.00000 0.04948 0.04948 3.10941 D58 0.09069 -0.00141 0.00000 -0.04201 -0.04201 0.04869 D59 -3.04782 -0.00076 0.00000 -0.04358 -0.04357 -3.09138 Item Value Threshold Converged? Maximum Force 0.005791 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.122938 0.001800 NO RMS Displacement 0.028111 0.001200 NO Predicted change in Energy=-5.135201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990618 0.657466 -1.154651 2 6 0 1.395090 -0.502103 -0.488644 3 6 0 0.455100 -1.245274 0.216719 4 6 0 -0.716880 -0.600615 0.853152 5 6 0 -1.143285 0.690025 0.158392 6 6 0 -0.362985 0.999101 -1.070206 7 1 0 1.667685 1.191821 -1.835552 8 1 0 2.420903 -0.875254 -0.639136 9 1 0 0.696972 -2.266715 0.554361 10 1 0 -1.578487 -1.321054 0.892473 11 1 0 -0.461639 -0.365808 1.924466 12 1 0 -0.992323 1.546580 0.876289 13 1 0 -2.234614 0.669372 -0.098133 14 1 0 -0.748540 1.838340 -1.674464 15 6 0 -0.744710 -1.795823 -1.549419 16 6 0 -1.130838 -0.602965 -2.192461 17 6 0 -0.322951 -0.502931 -3.441820 18 8 0 0.511013 -1.633274 -3.537764 19 6 0 0.312469 -2.421455 -2.386333 20 8 0 1.010195 -3.418783 -2.293653 21 8 0 -0.244642 0.305887 -4.352169 22 1 0 -1.382692 -2.387742 -0.894311 23 1 0 -2.128980 -0.159341 -2.141108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397055 0.000000 3 C 2.405796 1.390475 0.000000 4 C 2.920546 2.504104 1.481273 0.000000 5 C 2.505730 2.878050 2.510701 1.526520 0.000000 6 C 1.398602 2.383833 2.713422 2.526587 1.487901 7 H 1.098900 2.181250 3.409048 4.015981 3.482695 8 H 2.158866 1.101900 2.175727 3.485403 3.973612 9 H 3.399674 2.165429 1.102654 2.205480 3.505089 10 H 3.834782 3.379397 2.144263 1.123808 2.184654 11 H 3.554869 3.047805 2.128442 1.126053 2.167589 12 H 2.974440 3.429269 3.213178 2.164914 1.127764 13 H 3.393890 3.834006 3.316559 2.195752 1.121263 14 H 2.165489 3.388067 3.812348 3.512598 2.198593 15 C 3.030813 2.716191 2.204970 2.683588 3.042190 16 C 2.676996 3.048521 2.954981 3.073618 2.682999 17 C 2.881515 3.416565 3.813312 4.314106 3.880415 18 O 3.340171 3.370204 3.774893 4.674853 4.668618 19 C 3.384772 2.908127 2.860005 3.856071 4.275062 20 O 4.232436 3.451554 3.366637 4.563687 5.247124 21 O 3.445809 4.274154 4.875498 5.304726 4.615223 22 H 3.869583 3.381756 2.432510 2.586649 3.261618 23 H 3.372264 3.907326 3.662796 3.339812 2.642105 6 7 8 9 10 6 C 0.000000 7 H 2.178650 0.000000 8 H 3.383647 2.504306 0.000000 9 H 3.798458 4.314562 2.516454 0.000000 10 H 3.273022 4.928924 4.305774 2.487229 0.000000 11 H 3.292532 4.593251 3.891098 2.614003 1.795788 12 H 2.117697 3.815177 4.451057 4.183130 2.926974 13 H 2.134629 4.303430 4.934815 4.200066 2.318102 14 H 1.103677 2.506408 4.298938 4.889647 4.154485 15 C 2.861286 3.850654 3.420112 2.593468 2.623629 16 C 2.101350 3.343706 3.886107 3.695130 3.198884 17 C 2.807536 3.068373 3.939847 4.485604 4.586044 18 O 3.712428 3.495223 3.553071 4.145035 4.908207 19 C 3.726746 3.898171 3.144666 2.969760 3.941722 20 O 4.785410 4.679725 3.346201 3.088132 4.610113 21 O 3.356461 3.282565 4.720893 5.619515 5.650871 22 H 3.541391 4.796250 4.101228 2.537381 2.090157 23 H 2.368028 4.041493 4.844573 4.437633 3.294728 11 12 13 14 15 11 H 0.000000 12 H 2.244444 0.000000 13 H 2.882004 1.806178 0.000000 14 H 4.229997 2.578933 2.461650 0.000000 15 C 3.767353 4.137273 3.225404 3.636315 0.000000 16 C 4.177697 3.749260 2.687633 2.524765 1.409080 17 C 5.369829 4.826450 4.026039 2.964156 2.330371 18 O 5.691087 5.644055 4.967062 4.136480 2.357281 19 C 4.838173 5.300235 4.612668 4.447285 1.486428 20 O 5.411052 6.222013 5.662341 5.577982 2.503513 21 O 6.316201 5.425414 4.710512 3.126088 3.538736 22 H 3.589159 4.332010 3.271944 4.344025 1.089293 23 H 4.399039 3.647854 2.207186 2.472670 2.223595 16 17 18 19 20 16 C 0.000000 17 C 1.491170 0.000000 18 O 2.359461 1.407969 0.000000 19 C 2.329727 2.280032 1.409411 0.000000 20 O 3.538799 3.405549 2.232720 1.220686 0.000000 21 O 2.505133 1.220267 2.234864 3.407825 4.436808 22 H 2.221273 3.341462 3.338141 2.258504 2.957552 23 H 1.093493 2.252032 3.330569 3.337360 4.527875 21 22 23 21 O 0.000000 22 H 4.528529 0.000000 23 H 2.942101 2.660305 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 0.807918 -0.723005 1.442739 2 6 0 0.876732 0.672332 1.450834 3 6 0 1.370490 1.336260 0.333327 4 6 0 2.396365 0.719043 -0.538908 5 6 0 2.357764 -0.806920 -0.524396 6 6 0 1.245068 -1.373823 0.284542 7 1 0 0.296131 -1.275211 2.243192 8 1 0 0.421737 1.225539 2.288166 9 1 0 1.225634 2.424145 0.226702 10 1 0 2.286002 1.098307 -1.591012 11 1 0 3.413593 1.057078 -0.193982 12 1 0 3.322767 -1.182510 -0.077682 13 1 0 2.299092 -1.219615 -1.565295 14 1 0 1.100480 -2.463749 0.188324 15 6 0 -0.242898 0.690437 -1.023796 16 6 0 -0.280723 -0.717981 -1.002899 17 6 0 -1.500417 -1.107540 -0.238584 18 8 0 -2.177718 0.058821 0.165450 19 6 0 -1.422810 1.171088 -0.258127 20 8 0 -1.854284 2.265784 0.066751 21 8 0 -2.009879 -2.168260 0.084484 22 1 0 0.216116 1.292004 -1.807366 23 1 0 0.108567 -1.366087 -1.792924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565007 0.8629082 0.6546773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0502731467 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501802045675E-01 A.U. after 14 cycles Convg = 0.8278D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005500931 -0.002251602 0.005775396 2 6 0.006179575 0.003175816 -0.000314932 3 6 -0.000950978 -0.004976183 -0.008617657 4 6 -0.005299588 0.006154820 0.002394625 5 6 0.001502501 0.000783658 0.004668288 6 6 0.002373694 0.002719930 -0.004870937 7 1 0.000479577 -0.000293548 0.000020345 8 1 -0.000945861 -0.001970581 0.000299159 9 1 0.001177482 0.000754371 0.001066116 10 1 -0.000140162 0.000793606 0.000696425 11 1 0.001156003 -0.000313278 -0.000101788 12 1 -0.000937875 -0.000227611 -0.000572767 13 1 -0.000889038 -0.001506908 0.002254503 14 1 0.000085929 -0.000405330 -0.001088357 15 6 0.003183541 -0.001203206 -0.000192317 16 6 -0.000449192 0.002105864 -0.000458482 17 6 -0.000318055 -0.001104691 -0.000836080 18 8 0.001749756 0.002000324 0.000102665 19 6 -0.001200864 -0.001204764 0.000692883 20 8 -0.000515081 -0.000661144 -0.000133784 21 8 -0.000246920 0.000029552 -0.000300902 22 1 0.000380031 -0.003084094 0.000636267 23 1 -0.000873545 0.000685001 -0.001118668 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617657 RMS 0.002449723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007380918 RMS 0.001667437 Search for a saddle point. Step number 33 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 27 28 29 30 31 32 33 Eigenvalues --- -0.61654 0.00139 0.00683 0.00891 0.01338 Eigenvalues --- 0.01414 0.01596 0.02348 0.02623 0.02873 Eigenvalues --- 0.03532 0.04004 0.04089 0.04612 0.04878 Eigenvalues --- 0.05386 0.05636 0.05865 0.06198 0.06514 Eigenvalues --- 0.06943 0.07455 0.08266 0.08991 0.09154 Eigenvalues --- 0.10626 0.11035 0.11594 0.12160 0.12369 Eigenvalues --- 0.16059 0.16155 0.19213 0.20806 0.21574 Eigenvalues --- 0.23394 0.26243 0.26822 0.28259 0.30216 Eigenvalues --- 0.30379 0.31537 0.32483 0.32871 0.33681 Eigenvalues --- 0.34717 0.35206 0.35640 0.36026 0.36222 Eigenvalues --- 0.37070 0.38971 0.40158 0.46076 0.52631 Eigenvalues --- 0.56230 0.72579 0.75996 0.88721 1.17473 Eigenvalues --- 1.21092 1.22966 3.442561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57386 0.26953 -0.25950 -0.21735 -0.17224 R1 D24 D21 D45 D26 1 0.17160 0.16310 -0.15115 0.14903 0.14816 RFO step: Lambda0=3.491180668D-06 Lambda=-9.55295728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02162301 RMS(Int)= 0.00029626 Iteration 2 RMS(Cart)= 0.00041570 RMS(Int)= 0.00005818 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64005 -0.00074 0.00000 -0.00254 -0.00251 2.63754 R2 2.64297 -0.00067 0.00000 -0.00287 -0.00283 2.64015 R3 2.07662 0.00014 0.00000 0.00298 0.00298 2.07960 R4 2.62762 -0.00034 0.00000 0.00179 0.00177 2.62939 R5 2.08229 -0.00025 0.00000 -0.00205 -0.00205 2.08024 R6 2.79920 0.00738 0.00000 0.01425 0.01420 2.81340 R7 2.08371 -0.00011 0.00000 -0.00140 -0.00140 2.08231 R8 4.59678 0.00059 0.00000 0.02010 0.02010 4.61688 R9 2.88471 -0.00231 0.00000 -0.00557 -0.00560 2.87911 R10 2.12369 -0.00038 0.00000 -0.00277 -0.00277 2.12092 R11 2.12793 0.00010 0.00000 0.00007 0.00007 2.12800 R12 2.81173 0.00386 0.00000 0.00607 0.00611 2.81783 R13 2.13117 -0.00066 0.00000 -0.00246 -0.00246 2.12871 R14 2.11888 0.00038 0.00000 0.00671 0.00671 2.12559 R15 2.08565 0.00026 0.00000 -0.00054 -0.00054 2.08511 R16 2.66278 0.00344 0.00000 0.00172 0.00177 2.66454 R17 2.80894 -0.00037 0.00000 -0.00311 -0.00309 2.80585 R18 2.05846 0.00248 0.00000 -0.00391 -0.00391 2.05456 R19 2.81790 0.00066 0.00000 0.00130 0.00130 2.81920 R20 2.06640 0.00102 0.00000 0.00128 0.00128 2.06769 R21 2.66068 -0.00019 0.00000 -0.00079 -0.00083 2.65985 R22 2.30597 0.00023 0.00000 0.00036 0.00036 2.30633 R23 2.66340 0.00111 0.00000 0.00355 0.00352 2.66692 R24 2.30676 0.00024 0.00000 0.00024 0.00024 2.30700 A1 2.04223 0.00467 0.00000 0.02045 0.02046 2.06269 A2 2.11836 -0.00308 0.00000 -0.01564 -0.01568 2.10268 A3 2.11173 -0.00158 0.00000 -0.00678 -0.00682 2.10492 A4 2.08258 -0.00201 0.00000 -0.01342 -0.01345 2.06912 A5 2.07773 0.00318 0.00000 0.01800 0.01802 2.09574 A6 2.11487 -0.00122 0.00000 -0.00409 -0.00409 2.11079 A7 2.11790 -0.00279 0.00000 -0.00750 -0.00757 2.11033 A8 2.09688 0.00123 0.00000 0.00346 0.00348 2.10036 A9 2.12948 -0.00169 0.00000 0.00160 0.00164 2.13112 A10 2.03213 0.00077 0.00000 0.00419 0.00425 2.03637 A11 1.37238 0.00653 0.00000 0.01137 0.01138 1.38376 A12 1.44094 -0.00184 0.00000 -0.01191 -0.01192 1.42902 A13 1.97514 0.00219 0.00000 0.00295 0.00281 1.97795 A14 1.92052 0.00046 0.00000 0.00390 0.00394 1.92446 A15 1.89671 -0.00197 0.00000 -0.01530 -0.01525 1.88146 A16 1.92173 -0.00123 0.00000 -0.00650 -0.00646 1.91527 A17 1.89654 0.00007 0.00000 0.01042 0.01048 1.90703 A18 1.84853 0.00033 0.00000 0.00461 0.00459 1.85312 A19 1.98772 -0.00110 0.00000 0.00215 0.00209 1.98981 A20 1.89130 0.00108 0.00000 0.00944 0.00942 1.90072 A21 1.93952 -0.00213 0.00000 -0.02302 -0.02299 1.91653 A22 1.87303 0.00019 0.00000 0.00290 0.00285 1.87588 A23 1.90217 0.00242 0.00000 0.01881 0.01885 1.92102 A24 1.86493 -0.00037 0.00000 -0.01041 -0.01046 1.85447 A25 2.10212 -0.00286 0.00000 -0.01309 -0.01311 2.08901 A26 2.08379 0.00093 0.00000 0.00413 0.00412 2.08791 A27 2.01179 0.00165 0.00000 0.01353 0.01352 2.02530 A28 1.86948 -0.00029 0.00000 0.00292 0.00281 1.87228 A29 2.18215 0.00190 0.00000 -0.00713 -0.00707 2.17508 A30 2.12522 -0.00181 0.00000 0.00160 0.00163 2.12685 A31 1.86573 -0.00061 0.00000 -0.00230 -0.00244 1.86329 A32 2.17991 0.00112 0.00000 0.00302 0.00308 2.18299 A33 2.10211 -0.00075 0.00000 0.00260 0.00267 2.10478 A34 1.90090 0.00041 0.00000 0.00164 0.00140 1.90230 A35 2.35220 -0.00027 0.00000 -0.00143 -0.00134 2.35086 A36 2.03005 -0.00014 0.00000 -0.00029 -0.00020 2.02985 A37 1.88583 0.00022 0.00000 0.00049 0.00012 1.88594 A38 1.90159 0.00032 0.00000 -0.00067 -0.00086 1.90073 A39 2.35697 -0.00046 0.00000 0.00014 0.00023 2.35720 A40 2.02462 0.00013 0.00000 0.00053 0.00062 2.02525 A41 1.13402 0.00094 0.00000 0.00104 0.00104 1.13506 D1 -0.00397 0.00116 0.00000 -0.00037 -0.00031 -0.00428 D2 3.00358 0.00064 0.00000 0.00333 0.00341 3.00698 D3 -2.98922 0.00115 0.00000 0.01419 0.01420 -2.97502 D4 0.01833 0.00063 0.00000 0.01788 0.01791 0.03624 D5 0.57558 0.00129 0.00000 0.00240 0.00244 0.57802 D6 -3.01871 0.00104 0.00000 0.01730 0.01730 -3.00141 D7 -2.72173 0.00116 0.00000 -0.01295 -0.01292 -2.73465 D8 -0.03284 0.00090 0.00000 0.00194 0.00194 -0.03090 D9 -0.53588 -0.00205 0.00000 -0.01589 -0.01583 -0.55171 D10 2.90200 0.00094 0.00000 -0.01719 -0.01717 2.88483 D11 1.14371 0.00375 0.00000 -0.00452 -0.00452 1.13919 D12 2.74269 -0.00186 0.00000 -0.02138 -0.02132 2.72138 D13 -0.10261 0.00112 0.00000 -0.02268 -0.02266 -0.12527 D14 -1.86090 0.00394 0.00000 -0.01001 -0.01000 -1.87090 D15 0.47403 0.00150 0.00000 0.02821 0.02819 0.50222 D16 2.63210 0.00183 0.00000 0.02480 0.02477 2.65687 D17 -1.63434 0.00137 0.00000 0.02380 0.02379 -1.61055 D18 -2.95341 -0.00128 0.00000 0.02944 0.02945 -2.92396 D19 -0.79534 -0.00095 0.00000 0.02603 0.02603 -0.76931 D20 1.22140 -0.00141 0.00000 0.02503 0.02505 1.24646 D21 -1.63267 0.00000 0.00000 0.02058 0.02060 -1.61207 D22 0.52540 0.00033 0.00000 0.01717 0.01718 0.54258 D23 2.54215 -0.00013 0.00000 0.01617 0.01620 2.55835 D24 -0.05421 0.00204 0.00000 -0.00997 -0.00995 -0.06415 D25 2.04029 0.00247 0.00000 -0.01176 -0.01177 2.02852 D26 -2.16670 0.00214 0.00000 -0.00672 -0.00674 -2.17344 D27 0.06889 0.00074 0.00000 -0.01993 -0.01993 0.04896 D28 -2.01402 0.00044 0.00000 -0.03149 -0.03151 -2.04553 D29 2.22516 0.00145 0.00000 -0.01141 -0.01144 2.21372 D30 -2.08851 -0.00052 0.00000 -0.02224 -0.02221 -2.11072 D31 2.11176 -0.00081 0.00000 -0.03380 -0.03379 2.07797 D32 0.06776 0.00020 0.00000 -0.01372 -0.01372 0.05404 D33 2.17736 -0.00028 0.00000 -0.03010 -0.03009 2.14727 D34 0.09444 -0.00058 0.00000 -0.04166 -0.04167 0.05277 D35 -1.94956 0.00043 0.00000 -0.02158 -0.02160 -1.97116 D36 -0.59104 -0.00096 0.00000 0.01241 0.01241 -0.57863 D37 2.98555 -0.00060 0.00000 0.00007 0.00007 2.98563 D38 1.50221 -0.00015 0.00000 0.02758 0.02756 1.52977 D39 -1.20438 0.00021 0.00000 0.01524 0.01523 -1.18916 D40 -2.76743 0.00075 0.00000 0.02645 0.02646 -2.74097 D41 0.80916 0.00111 0.00000 0.01411 0.01412 0.82329 D42 0.01465 -0.00031 0.00000 0.00569 0.00568 0.02032 D43 2.61599 -0.00110 0.00000 0.01227 0.01225 2.62825 D44 -2.65020 0.00075 0.00000 0.01015 0.01013 -2.64007 D45 -0.04885 -0.00004 0.00000 0.01673 0.01671 -0.03214 D46 -0.03946 0.00078 0.00000 0.02134 0.02132 -0.01814 D47 3.10019 0.00032 0.00000 0.01741 0.01741 3.11761 D48 2.64433 0.00098 0.00000 0.01414 0.01411 2.65843 D49 -0.49920 0.00052 0.00000 0.01021 0.01020 -0.48900 D50 -1.92977 -0.00176 0.00000 -0.01299 -0.01301 -1.94278 D51 1.75381 -0.00115 0.00000 -0.00774 -0.00772 1.74609 D52 0.01474 -0.00024 0.00000 -0.03090 -0.03091 -0.01617 D53 -3.13610 -0.00005 0.00000 -0.04306 -0.04305 3.10404 D54 -2.61557 -0.00020 0.00000 -0.03738 -0.03739 -2.65296 D55 0.51678 0.00000 0.00000 -0.04954 -0.04953 0.46725 D56 -0.03950 0.00073 0.00000 0.04430 0.04432 0.00482 D57 3.10941 0.00058 0.00000 0.05394 0.05396 -3.11982 D58 0.04869 -0.00091 0.00000 -0.04083 -0.04081 0.00788 D59 -3.09138 -0.00055 0.00000 -0.03774 -0.03774 -3.12912 Item Value Threshold Converged? Maximum Force 0.007381 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.096037 0.001800 NO RMS Displacement 0.021579 0.001200 NO Predicted change in Energy=-4.937552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996480 0.645708 -1.136763 2 6 0 1.407706 -0.510888 -0.472510 3 6 0 0.457076 -1.252621 0.221867 4 6 0 -0.712909 -0.589757 0.860797 5 6 0 -1.141566 0.690034 0.153960 6 6 0 -0.354149 0.997584 -1.074396 7 1 0 1.680874 1.169559 -1.821036 8 1 0 2.433796 -0.887283 -0.603902 9 1 0 0.683294 -2.280119 0.549404 10 1 0 -1.579739 -1.300493 0.916588 11 1 0 -0.434179 -0.350741 1.925344 12 1 0 -1.016697 1.557303 0.861895 13 1 0 -2.237864 0.640365 -0.092750 14 1 0 -0.730837 1.827711 -1.696062 15 6 0 -0.746034 -1.792590 -1.558495 16 6 0 -1.144953 -0.601956 -2.199896 17 6 0 -0.338999 -0.496408 -3.450870 18 8 0 0.533345 -1.598310 -3.528139 19 6 0 0.319573 -2.406065 -2.390805 20 8 0 1.017080 -3.404197 -2.303618 21 8 0 -0.295463 0.293973 -4.379802 22 1 0 -1.384334 -2.389658 -0.911855 23 1 0 -2.145023 -0.161698 -2.142925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.395931 1.391411 0.000000 4 C 2.904932 2.506179 1.488785 0.000000 5 C 2.497834 2.886775 2.516779 1.523559 0.000000 6 C 1.397106 2.396224 2.720626 2.528504 1.491132 7 H 1.100475 2.171877 3.396777 4.002202 3.478035 8 H 2.167920 1.100817 2.173198 3.483621 3.980640 9 H 3.391417 2.167777 1.101911 2.214423 3.508319 10 H 3.826337 3.387905 2.152567 1.122343 2.176189 11 H 3.523662 3.027853 2.123572 1.126090 2.172880 12 H 2.979685 3.454820 3.236868 2.168446 1.126463 13 H 3.398672 3.841846 3.308334 2.178977 1.124812 14 H 2.166465 3.396983 3.818119 3.518807 2.210337 15 C 3.026469 2.731432 2.215565 2.702014 3.041772 16 C 2.696785 3.083541 2.975701 3.091060 2.685124 17 C 2.905688 3.452798 3.833352 4.328856 3.878990 18 O 3.311916 3.359146 3.766678 4.672589 4.647548 19 C 3.368107 2.907849 2.859265 3.864959 4.265746 20 O 4.214701 3.446270 3.364663 4.574653 5.240436 21 O 3.508581 4.337686 4.912599 5.330958 4.629013 22 H 3.864234 3.393860 2.443147 2.613953 3.267936 23 H 3.396073 3.941333 3.681477 3.355076 2.647273 6 7 8 9 10 6 C 0.000000 7 H 2.174480 0.000000 8 H 3.398047 2.505775 0.000000 9 H 3.802151 4.302841 2.516816 0.000000 10 H 3.278300 4.922128 4.311739 2.493152 0.000000 11 H 3.289806 4.562908 3.861379 2.620011 1.797756 12 H 2.121669 3.824311 4.475541 4.208732 2.913247 13 H 2.153977 4.315498 4.941598 4.180281 2.284474 14 H 1.103392 2.503025 4.310326 4.890414 4.163200 15 C 2.858845 3.838378 3.441242 2.593049 2.657679 16 C 2.109656 3.356650 3.928874 3.703697 3.223270 17 C 2.807110 3.084103 3.993294 4.497655 4.610930 18 O 3.680647 3.448495 3.559274 4.136872 4.930458 19 C 3.711018 3.868186 3.157477 2.965297 3.970960 20 O 4.771470 4.646800 3.351264 3.084591 4.640987 21 O 3.379973 3.349603 4.806416 5.646325 5.678331 22 H 3.544165 4.784364 4.114617 2.534238 2.137210 23 H 2.385984 4.063662 4.884736 4.442491 3.313159 11 12 13 14 15 11 H 0.000000 12 H 2.260726 0.000000 13 H 2.882407 1.800936 0.000000 14 H 4.236536 2.588045 2.500306 0.000000 15 C 3.783294 4.141658 3.208307 3.622946 0.000000 16 C 4.193556 3.748788 2.679156 2.515675 1.410015 17 C 5.379029 4.824618 4.021804 2.938439 2.329560 18 O 5.677412 5.624315 4.949057 4.085619 2.356704 19 C 4.839591 5.298486 4.593721 4.417113 1.484793 20 O 5.414228 6.226813 5.642789 5.549522 2.502210 21 O 6.339540 5.439813 4.719293 3.121597 3.537872 22 H 3.620728 4.342792 3.252766 4.339152 1.087225 23 H 4.417413 3.641020 2.203438 2.481402 2.226778 16 17 18 19 20 16 C 0.000000 17 C 1.491857 0.000000 18 O 2.360855 1.407530 0.000000 19 C 2.331542 2.281280 1.411274 0.000000 20 O 3.540861 3.407399 2.234878 1.220813 0.000000 21 O 2.505257 1.220456 2.234499 3.409484 4.439568 22 H 2.216355 3.335223 3.338962 2.256293 2.955178 23 H 1.094173 2.254878 3.340109 3.342583 4.531944 21 22 23 21 O 0.000000 22 H 4.518204 0.000000 23 H 2.938049 2.656688 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 0.810914 -0.684519 1.456170 2 6 0 0.903650 0.708055 1.442366 3 6 0 1.397464 1.330384 0.300053 4 6 0 2.417642 0.662712 -0.554308 5 6 0 2.336500 -0.858151 -0.514010 6 6 0 1.215217 -1.384081 0.316409 7 1 0 0.283888 -1.200706 2.272773 8 1 0 0.478010 1.297536 2.268889 9 1 0 1.262974 2.414317 0.154416 10 1 0 2.329801 1.018984 -1.614972 11 1 0 3.433934 0.990159 -0.196527 12 1 0 3.295342 -1.263488 -0.083613 13 1 0 2.264921 -1.263922 -1.560637 14 1 0 1.029715 -2.469630 0.248247 15 6 0 -0.240816 0.670191 -1.037450 16 6 0 -0.301565 -0.738014 -0.999880 17 6 0 -1.524315 -1.095264 -0.223419 18 8 0 -2.156805 0.087024 0.204708 19 6 0 -1.401345 1.182306 -0.265752 20 8 0 -1.816862 2.289535 0.037192 21 8 0 -2.070355 -2.142542 0.084092 22 1 0 0.216502 1.247657 -1.837107 23 1 0 0.077006 -1.404762 -1.780486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533857 0.8599047 0.6534654 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7129934304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.505970999527E-01 A.U. after 15 cycles Convg = 0.2361D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002387555 0.001144053 0.000357907 2 6 0.000682783 0.000544336 0.002790444 3 6 -0.004615956 -0.002075026 -0.006801217 4 6 0.001392396 0.001888302 0.000268574 5 6 -0.001496310 0.001751977 0.002456805 6 6 0.000816430 0.000062509 -0.000677019 7 1 0.000196104 0.000237206 0.000406281 8 1 -0.000588284 -0.001236304 -0.000876222 9 1 0.001018306 0.000892126 0.001560134 10 1 0.000024504 -0.000401479 0.000538491 11 1 0.000352269 0.000321663 -0.000185350 12 1 0.000123178 -0.000053515 -0.000114435 13 1 0.001367271 0.000051666 0.000310281 14 1 0.000031662 -0.000243000 0.000089300 15 6 0.000972033 0.001002273 -0.001634181 16 6 0.001796789 -0.000807859 -0.000206771 17 6 -0.000389356 -0.000670413 -0.000364541 18 8 0.000401016 0.000206771 0.000338593 19 6 0.000443081 0.000063752 0.000097290 20 8 -0.000664072 -0.000122827 -0.000396992 21 8 0.000211813 0.000308797 0.000324097 22 1 0.000114049 -0.003591677 0.002484847 23 1 0.000197849 0.000726671 -0.000766316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801217 RMS 0.001456929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006038886 RMS 0.001389693 Search for a saddle point. Step number 34 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 29 30 31 32 33 34 Eigenvalues --- -0.61393 0.00096 0.00725 0.00828 0.01326 Eigenvalues --- 0.01494 0.01774 0.02500 0.02612 0.03049 Eigenvalues --- 0.03514 0.03870 0.04107 0.04615 0.04936 Eigenvalues --- 0.05387 0.05562 0.05803 0.06101 0.06518 Eigenvalues --- 0.06911 0.07550 0.08270 0.08970 0.09150 Eigenvalues --- 0.10630 0.11039 0.11609 0.12154 0.12384 Eigenvalues --- 0.16058 0.16173 0.19209 0.20806 0.21590 Eigenvalues --- 0.23572 0.26148 0.26801 0.28250 0.30200 Eigenvalues --- 0.30401 0.31568 0.32484 0.32861 0.33770 Eigenvalues --- 0.34717 0.35210 0.35631 0.36001 0.36224 Eigenvalues --- 0.37209 0.39006 0.40149 0.46074 0.52503 Eigenvalues --- 0.56218 0.72655 0.75988 0.88769 1.17578 Eigenvalues --- 1.21091 1.22982 3.427051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57300 0.27791 -0.25887 -0.21700 -0.17220 R1 D45 D21 A29 D24 1 0.17151 0.15706 -0.15428 0.14893 0.14667 RFO step: Lambda0=1.160293231D-05 Lambda=-2.54658787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01271763 RMS(Int)= 0.00012252 Iteration 2 RMS(Cart)= 0.00016271 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63754 0.00167 0.00000 0.00051 0.00051 2.63805 R2 2.64015 -0.00090 0.00000 0.00193 0.00193 2.64208 R3 2.07960 -0.00002 0.00000 -0.00057 -0.00057 2.07902 R4 2.62939 -0.00127 0.00000 0.00063 0.00062 2.63001 R5 2.08024 -0.00002 0.00000 -0.00011 -0.00011 2.08013 R6 2.81340 0.00115 0.00000 -0.00477 -0.00478 2.80862 R7 2.08231 -0.00016 0.00000 -0.00025 -0.00025 2.08206 R8 4.61688 -0.00092 0.00000 -0.01883 -0.01883 4.59805 R9 2.87911 -0.00015 0.00000 0.00224 0.00223 2.88134 R10 2.12092 0.00026 0.00000 -0.00012 -0.00012 2.12080 R11 2.12800 -0.00002 0.00000 0.00088 0.00088 2.12888 R12 2.81783 0.00018 0.00000 -0.00535 -0.00535 2.81248 R13 2.12871 -0.00010 0.00000 -0.00052 -0.00052 2.12819 R14 2.12559 -0.00140 0.00000 -0.00727 -0.00727 2.11832 R15 2.08511 -0.00024 0.00000 -0.00014 -0.00014 2.08497 R16 2.66454 0.00019 0.00000 0.00075 0.00077 2.66532 R17 2.80585 0.00046 0.00000 0.00085 0.00088 2.80673 R18 2.05456 0.00368 0.00000 -0.00137 -0.00137 2.05319 R19 2.81920 -0.00014 0.00000 -0.00001 -0.00003 2.81917 R20 2.06769 0.00007 0.00000 0.00029 0.00029 2.06797 R21 2.65985 -0.00064 0.00000 -0.00093 -0.00096 2.65889 R22 2.30633 -0.00004 0.00000 0.00005 0.00005 2.30638 R23 2.66692 -0.00045 0.00000 -0.00072 -0.00072 2.66620 R24 2.30700 -0.00031 0.00000 -0.00027 -0.00027 2.30674 A1 2.06269 0.00129 0.00000 -0.00219 -0.00221 2.06048 A2 2.10268 -0.00079 0.00000 0.00246 0.00247 2.10515 A3 2.10492 -0.00034 0.00000 -0.00021 -0.00020 2.10471 A4 2.06912 0.00020 0.00000 -0.00022 -0.00026 2.06886 A5 2.09574 0.00077 0.00000 -0.00315 -0.00313 2.09261 A6 2.11079 -0.00097 0.00000 0.00414 0.00415 2.11493 A7 2.11033 -0.00271 0.00000 -0.00318 -0.00325 2.10708 A8 2.10036 0.00192 0.00000 0.00683 0.00682 2.10718 A9 2.13112 -0.00196 0.00000 -0.00055 -0.00055 2.13056 A10 2.03637 0.00016 0.00000 -0.00696 -0.00695 2.02942 A11 1.38376 0.00604 0.00000 0.01159 0.01161 1.39537 A12 1.42902 -0.00182 0.00000 -0.00256 -0.00252 1.42650 A13 1.97795 0.00243 0.00000 0.00312 0.00303 1.98098 A14 1.92446 -0.00080 0.00000 -0.00662 -0.00661 1.91785 A15 1.88146 -0.00088 0.00000 0.00015 0.00018 1.88164 A16 1.91527 -0.00017 0.00000 0.00889 0.00892 1.92419 A17 1.90703 -0.00110 0.00000 -0.00870 -0.00865 1.89837 A18 1.85312 0.00037 0.00000 0.00288 0.00288 1.85600 A19 1.98981 -0.00100 0.00000 -0.00323 -0.00332 1.98649 A20 1.90072 0.00045 0.00000 -0.00250 -0.00252 1.89819 A21 1.91653 0.00014 0.00000 0.00771 0.00771 1.92424 A22 1.87588 0.00021 0.00000 -0.00834 -0.00835 1.86753 A23 1.92102 0.00036 0.00000 -0.00393 -0.00389 1.91713 A24 1.85447 -0.00009 0.00000 0.01100 0.01097 1.86544 A25 2.08901 -0.00108 0.00000 0.00385 0.00378 2.09279 A26 2.08791 0.00049 0.00000 -0.00446 -0.00447 2.08344 A27 2.02530 0.00034 0.00000 -0.00419 -0.00418 2.02112 A28 1.87228 -0.00112 0.00000 -0.00072 -0.00078 1.87150 A29 2.17508 0.00445 0.00000 0.00796 0.00798 2.18306 A30 2.12685 -0.00307 0.00000 -0.00169 -0.00172 2.12514 A31 1.86329 0.00047 0.00000 -0.00066 -0.00076 1.86253 A32 2.18299 0.00087 0.00000 0.00137 0.00137 2.18436 A33 2.10478 -0.00125 0.00000 -0.00579 -0.00575 2.09903 A34 1.90230 0.00017 0.00000 0.00099 0.00086 1.90316 A35 2.35086 -0.00026 0.00000 -0.00212 -0.00206 2.34881 A36 2.02985 0.00010 0.00000 0.00106 0.00112 2.03096 A37 1.88594 -0.00036 0.00000 -0.00062 -0.00078 1.88516 A38 1.90073 0.00083 0.00000 0.00078 0.00072 1.90144 A39 2.35720 -0.00039 0.00000 0.00051 0.00054 2.35774 A40 2.02525 -0.00044 0.00000 -0.00129 -0.00126 2.02399 A41 1.13506 -0.00405 0.00000 0.00222 0.00222 1.13728 D1 -0.00428 0.00135 0.00000 -0.01547 -0.01545 -0.01973 D2 3.00698 0.00129 0.00000 -0.00853 -0.00851 2.99848 D3 -2.97502 0.00039 0.00000 -0.01582 -0.01582 -2.99084 D4 0.03624 0.00033 0.00000 -0.00888 -0.00888 0.02736 D5 0.57802 0.00022 0.00000 0.00885 0.00881 0.58683 D6 -3.00141 -0.00034 0.00000 -0.00447 -0.00450 -3.00591 D7 -2.73465 0.00113 0.00000 0.00947 0.00946 -2.72519 D8 -0.03090 0.00057 0.00000 -0.00385 -0.00385 -0.03475 D9 -0.55171 -0.00100 0.00000 0.00282 0.00285 -0.54887 D10 2.88483 0.00151 0.00000 0.01713 0.01720 2.90203 D11 1.13919 0.00399 0.00000 0.01598 0.01600 1.15519 D12 2.72138 -0.00107 0.00000 -0.00361 -0.00361 2.71776 D13 -0.12527 0.00144 0.00000 0.01070 0.01074 -0.11453 D14 -1.87090 0.00391 0.00000 0.00955 0.00954 -1.86136 D15 0.50222 0.00044 0.00000 0.02023 0.02023 0.52245 D16 2.65687 0.00138 0.00000 0.02910 0.02907 2.68594 D17 -1.61055 0.00090 0.00000 0.02910 0.02910 -1.58146 D18 -2.92396 -0.00168 0.00000 0.00864 0.00871 -2.91525 D19 -0.76931 -0.00073 0.00000 0.01752 0.01755 -0.75176 D20 1.24646 -0.00121 0.00000 0.01752 0.01757 1.26403 D21 -1.61207 -0.00041 0.00000 0.01454 0.01455 -1.59752 D22 0.54258 0.00053 0.00000 0.02342 0.02339 0.56597 D23 2.55835 0.00005 0.00000 0.02342 0.02341 2.58176 D24 -0.06415 0.00349 0.00000 -0.00894 -0.00892 -0.07308 D25 2.02852 0.00371 0.00000 -0.00568 -0.00569 2.02283 D26 -2.17344 0.00279 0.00000 -0.01536 -0.01536 -2.18880 D27 0.04896 0.00032 0.00000 -0.02709 -0.02708 0.02189 D28 -2.04553 0.00040 0.00000 -0.01257 -0.01256 -2.05809 D29 2.21372 0.00017 0.00000 -0.02863 -0.02865 2.18508 D30 -2.11072 -0.00026 0.00000 -0.02744 -0.02743 -2.13815 D31 2.07797 -0.00019 0.00000 -0.01292 -0.01291 2.06506 D32 0.05404 -0.00041 0.00000 -0.02898 -0.02900 0.02504 D33 2.14727 0.00002 0.00000 -0.03096 -0.03095 2.11632 D34 0.05277 0.00009 0.00000 -0.01644 -0.01643 0.03634 D35 -1.97116 -0.00013 0.00000 -0.03250 -0.03252 -2.00368 D36 -0.57863 -0.00053 0.00000 0.01426 0.01422 -0.56441 D37 2.98563 -0.00004 0.00000 0.02727 0.02724 3.01287 D38 1.52977 -0.00045 0.00000 0.00316 0.00316 1.53293 D39 -1.18916 0.00004 0.00000 0.01617 0.01617 -1.17298 D40 -2.74097 -0.00025 0.00000 0.00953 0.00953 -2.73144 D41 0.82329 0.00024 0.00000 0.02255 0.02255 0.84583 D42 0.02032 -0.00010 0.00000 0.01202 0.01202 0.03234 D43 2.62825 -0.00034 0.00000 0.00072 0.00070 2.62895 D44 -2.64007 0.00052 0.00000 0.00158 0.00156 -2.63851 D45 -0.03214 0.00028 0.00000 -0.00973 -0.00976 -0.04190 D46 -0.01814 0.00003 0.00000 0.00650 0.00650 -0.01164 D47 3.11761 -0.00025 0.00000 0.00662 0.00664 3.12425 D48 2.65843 0.00194 0.00000 0.01982 0.01978 2.67821 D49 -0.48900 0.00165 0.00000 0.01994 0.01992 -0.46908 D50 -1.94278 0.00048 0.00000 0.00951 0.00951 -1.93327 D51 1.74609 0.00026 0.00000 -0.00318 -0.00317 1.74292 D52 -0.01617 0.00012 0.00000 -0.02689 -0.02690 -0.04307 D53 3.10404 0.00049 0.00000 -0.03130 -0.03129 3.07275 D54 -2.65296 -0.00040 0.00000 -0.01873 -0.01877 -2.67173 D55 0.46725 -0.00003 0.00000 -0.02314 -0.02316 0.44410 D56 0.00482 -0.00011 0.00000 0.03099 0.03099 0.03581 D57 -3.11982 -0.00040 0.00000 0.03453 0.03452 -3.08530 D58 0.00788 0.00006 0.00000 -0.02345 -0.02344 -0.01556 D59 -3.12912 0.00028 0.00000 -0.02355 -0.02355 3.13051 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.050090 0.001800 NO RMS Displacement 0.012713 0.001200 NO Predicted change in Energy=-1.240929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996703 0.645012 -1.131373 2 6 0 1.402560 -0.519443 -0.477053 3 6 0 0.449531 -1.258188 0.217883 4 6 0 -0.709801 -0.587329 0.861977 5 6 0 -1.150286 0.685189 0.146782 6 6 0 -0.355694 0.994834 -1.072967 7 1 0 1.684285 1.177927 -1.804879 8 1 0 2.427538 -0.896798 -0.613767 9 1 0 0.668115 -2.284267 0.554484 10 1 0 -1.569147 -1.304588 0.943094 11 1 0 -0.414177 -0.326226 1.917231 12 1 0 -1.027738 1.556567 0.849621 13 1 0 -2.239187 0.627160 -0.113013 14 1 0 -0.724274 1.835052 -1.685740 15 6 0 -0.747080 -1.794438 -1.559868 16 6 0 -1.139191 -0.597546 -2.194687 17 6 0 -0.337966 -0.494652 -3.448896 18 8 0 0.549425 -1.584401 -3.517476 19 6 0 0.321371 -2.404214 -2.392080 20 8 0 1.012167 -3.407496 -2.312916 21 8 0 -0.312149 0.285248 -4.387334 22 1 0 -1.380768 -2.394728 -0.912895 23 1 0 -2.137759 -0.153220 -2.140097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395998 0.000000 3 C 2.396259 1.391741 0.000000 4 C 2.899011 2.501935 1.486257 0.000000 5 C 2.498971 2.890905 2.518171 1.524740 0.000000 6 C 1.398129 2.395747 2.718600 2.524409 1.488303 7 H 1.100172 2.173375 3.398653 3.994984 3.476574 8 H 2.166191 1.100758 2.175949 3.480875 3.985216 9 H 3.395697 2.172115 1.101780 2.207443 3.505778 10 H 3.832485 3.385899 2.145494 1.122282 2.183752 11 H 3.496837 3.011721 2.121869 1.126556 2.167789 12 H 2.975505 3.460669 3.241028 2.167377 1.126188 13 H 3.392398 3.835303 3.300490 2.182798 1.120966 14 H 2.164552 3.395290 3.817032 3.515537 2.204950 15 C 3.029076 2.723793 2.209036 2.706259 3.037068 16 C 2.690098 3.068691 2.963271 3.086693 2.669833 17 C 2.907076 3.444110 3.827323 4.327871 3.870502 18 O 3.296032 3.332589 3.750907 4.664699 4.633233 19 C 3.367972 2.896318 2.853368 3.866947 4.260987 20 O 4.221268 3.444365 3.367644 4.582408 5.241793 21 O 3.527578 4.344887 4.916337 5.336176 4.628242 22 H 3.865245 3.384312 2.433183 2.620508 3.265261 23 H 3.388149 3.928574 3.670844 3.352605 2.628279 6 7 8 9 10 6 C 0.000000 7 H 2.175025 0.000000 8 H 3.396397 2.505127 0.000000 9 H 3.801222 4.311147 2.526945 0.000000 10 H 3.290033 4.929408 4.308549 2.473081 0.000000 11 H 3.269542 4.529914 3.847966 2.619610 1.800025 12 H 2.112707 3.813766 4.483239 4.208923 2.913429 13 H 2.145751 4.308061 4.934726 4.168257 2.301297 14 H 1.103317 2.499434 4.306513 4.891436 4.181139 15 C 2.858372 3.847924 3.432064 2.590984 2.679658 16 C 2.099475 3.358016 3.912852 3.697205 3.245065 17 C 2.804268 3.096742 3.980916 4.499108 4.632643 18 O 3.667058 3.442579 3.525852 4.133372 4.946042 19 C 3.708369 3.877380 3.141757 2.969320 3.988311 20 O 4.773785 4.662183 3.345742 3.098710 4.656931 21 O 3.389754 3.384036 4.810709 5.655518 5.702726 22 H 3.544789 4.791039 4.103226 2.522564 2.160692 23 H 2.373300 4.061078 4.870784 4.435658 3.339916 11 12 13 14 15 11 H 0.000000 12 H 2.249702 0.000000 13 H 2.891625 1.805012 0.000000 14 H 4.212918 2.568598 2.495483 0.000000 15 C 3.789022 4.136864 3.191224 3.631744 0.000000 16 C 4.184152 3.731010 2.653915 2.519666 1.410425 17 C 5.369310 4.812538 4.000152 2.947113 2.329215 18 O 5.661058 5.605770 4.925214 4.082919 2.357386 19 C 4.840375 5.293062 4.576006 4.423084 1.485258 20 O 5.424281 6.229348 5.629327 5.558138 2.502796 21 O 6.334970 5.436360 4.701085 3.141712 3.536780 22 H 3.636291 4.340948 3.241682 4.349634 1.086500 23 H 4.411641 3.618554 2.174478 2.481453 2.228060 16 17 18 19 20 16 C 0.000000 17 C 1.491840 0.000000 18 O 2.361160 1.407025 0.000000 19 C 2.331578 2.279915 1.410893 0.000000 20 O 3.540924 3.405579 2.233556 1.220673 0.000000 21 O 2.504200 1.220482 2.234848 3.408164 4.437722 22 H 2.220634 3.336019 3.341574 2.255073 2.951592 23 H 1.094324 2.251396 3.341618 3.343320 4.532352 21 22 23 21 O 0.000000 22 H 4.516186 0.000000 23 H 2.928341 2.665224 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 0.815109 -0.678522 1.459380 2 6 0 0.896313 0.714899 1.435050 3 6 0 1.392957 1.332072 0.290766 4 6 0 2.420094 0.661713 -0.548618 5 6 0 2.330737 -0.860123 -0.519193 6 6 0 1.216399 -1.380643 0.318873 7 1 0 0.300318 -1.195484 2.282860 8 1 0 0.464824 1.304118 2.258644 9 1 0 1.268320 2.415842 0.136402 10 1 0 2.352361 1.034407 -1.605040 11 1 0 3.433433 0.972751 -0.167135 12 1 0 3.286642 -1.270762 -0.088008 13 1 0 2.243827 -1.263913 -1.561290 14 1 0 1.041909 -2.468687 0.263908 15 6 0 -0.241285 0.668894 -1.039380 16 6 0 -0.294407 -0.739681 -0.990489 17 6 0 -1.520929 -1.096311 -0.219746 18 8 0 -2.143832 0.084683 0.224061 19 6 0 -1.401499 1.180010 -0.265653 20 8 0 -1.825748 2.286640 0.026623 21 8 0 -2.076868 -2.143769 0.068941 22 1 0 0.214885 1.249273 -1.836596 23 1 0 0.084130 -1.411823 -1.766685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550243 0.8612199 0.6540034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9176058493 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.506789612774E-01 A.U. after 14 cycles Convg = 0.5049D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001561366 -0.000841741 0.001155280 2 6 0.001901890 0.002808574 0.001895675 3 6 -0.003990762 -0.003046615 -0.007717445 4 6 -0.000663702 0.003130118 0.001586489 5 6 0.000903094 0.000759041 0.004536069 6 6 0.001643506 0.000015887 -0.003561140 7 1 0.000277688 0.000104058 0.000303827 8 1 -0.000660475 -0.001523338 -0.000619660 9 1 0.001692321 0.000632824 0.000927747 10 1 -0.000600326 0.000460286 0.000359432 11 1 0.000203176 -0.000318609 -0.000026061 12 1 -0.000962394 0.000051504 0.000604754 13 1 -0.000926916 -0.000126442 0.001006311 14 1 -0.000213926 -0.000274007 -0.000562769 15 6 0.003325380 0.000897426 0.000280285 16 6 0.000740851 0.000881809 -0.001153889 17 6 -0.000123645 -0.000068407 -0.000397309 18 8 -0.000295031 -0.000233099 -0.000497548 19 6 0.000302933 0.000237658 0.000393295 20 8 -0.000376064 -0.000494383 -0.000093078 21 8 0.000587023 0.000494070 0.000384134 22 1 -0.000828522 -0.003623607 0.002227726 23 1 -0.000374734 0.000076992 -0.001032125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007717445 RMS 0.001715047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005760458 RMS 0.001429595 Search for a saddle point. Step number 35 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 31 32 33 34 35 Eigenvalues --- -0.61453 0.00133 0.00827 0.00845 0.01176 Eigenvalues --- 0.01474 0.01754 0.02483 0.02607 0.03168 Eigenvalues --- 0.03534 0.03876 0.04159 0.04662 0.04945 Eigenvalues --- 0.05396 0.05521 0.05796 0.06127 0.06551 Eigenvalues --- 0.06954 0.07531 0.08280 0.08956 0.09146 Eigenvalues --- 0.10664 0.11058 0.11643 0.12215 0.12389 Eigenvalues --- 0.16070 0.16242 0.19240 0.20811 0.21609 Eigenvalues --- 0.23650 0.26136 0.26822 0.28257 0.30268 Eigenvalues --- 0.30434 0.31595 0.32491 0.32857 0.34002 Eigenvalues --- 0.34720 0.35227 0.35635 0.36001 0.36227 Eigenvalues --- 0.37342 0.39054 0.40153 0.46073 0.52459 Eigenvalues --- 0.56240 0.72710 0.76026 0.88844 1.17673 Eigenvalues --- 1.21091 1.23003 3.427951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57246 0.28056 -0.25909 -0.21669 -0.17246 R1 D45 D21 A29 D24 1 0.17174 0.15506 -0.15501 0.14898 0.14613 RFO step: Lambda0=1.239480379D-06 Lambda=-2.07329531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176365 RMS(Int)= 0.00007049 Iteration 2 RMS(Cart)= 0.00008919 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 -0.00022 0.00000 0.00046 0.00046 2.63851 R2 2.64208 0.00012 0.00000 -0.00100 -0.00099 2.64109 R3 2.07902 0.00004 0.00000 0.00048 0.00048 2.07951 R4 2.63001 -0.00056 0.00000 -0.00003 -0.00003 2.62998 R5 2.08013 -0.00002 0.00000 0.00004 0.00004 2.08017 R6 2.80862 0.00369 0.00000 0.00253 0.00253 2.81115 R7 2.08206 0.00003 0.00000 0.00031 0.00031 2.08237 R8 4.59805 -0.00142 0.00000 -0.02594 -0.02594 4.57210 R9 2.88134 -0.00143 0.00000 -0.00105 -0.00106 2.88028 R10 2.12080 0.00019 0.00000 0.00039 0.00039 2.12120 R11 2.12888 -0.00004 0.00000 0.00000 0.00000 2.12888 R12 2.81248 0.00370 0.00000 0.01017 0.01017 2.82265 R13 2.12819 0.00031 0.00000 0.00036 0.00036 2.12855 R14 2.11832 0.00067 0.00000 0.00662 0.00662 2.12494 R15 2.08497 0.00018 0.00000 -0.00005 -0.00005 2.08491 R16 2.66532 0.00209 0.00000 -0.00115 -0.00115 2.66417 R17 2.80673 0.00024 0.00000 -0.00020 -0.00020 2.80653 R18 2.05319 0.00446 0.00000 0.00464 0.00464 2.05783 R19 2.81917 0.00021 0.00000 -0.00001 -0.00001 2.81915 R20 2.06797 0.00032 0.00000 -0.00090 -0.00090 2.06707 R21 2.65889 -0.00023 0.00000 0.00159 0.00159 2.66048 R22 2.30638 0.00003 0.00000 -0.00025 -0.00025 2.30613 R23 2.66620 0.00017 0.00000 0.00036 0.00036 2.66656 R24 2.30674 0.00019 0.00000 0.00034 0.00034 2.30707 A1 2.06048 0.00159 0.00000 0.00215 0.00212 2.06260 A2 2.10515 -0.00111 0.00000 -0.00342 -0.00341 2.10174 A3 2.10471 -0.00038 0.00000 0.00018 0.00018 2.10490 A4 2.06886 -0.00024 0.00000 -0.00061 -0.00064 2.06822 A5 2.09261 0.00131 0.00000 0.00412 0.00413 2.09674 A6 2.11493 -0.00113 0.00000 -0.00426 -0.00425 2.11069 A7 2.10708 -0.00186 0.00000 -0.00186 -0.00188 2.10521 A8 2.10718 0.00091 0.00000 -0.00231 -0.00233 2.10485 A9 2.13056 -0.00231 0.00000 -0.00529 -0.00531 2.12526 A10 2.02942 0.00033 0.00000 0.00506 0.00509 2.03451 A11 1.39537 0.00576 0.00000 0.01155 0.01157 1.40694 A12 1.42650 -0.00122 0.00000 -0.00695 -0.00699 1.41951 A13 1.98098 0.00180 0.00000 0.00124 0.00119 1.98218 A14 1.91785 0.00026 0.00000 0.00834 0.00837 1.92622 A15 1.88164 -0.00108 0.00000 -0.00572 -0.00571 1.87593 A16 1.92419 -0.00101 0.00000 -0.00752 -0.00751 1.91668 A17 1.89837 -0.00025 0.00000 0.00288 0.00289 1.90127 A18 1.85600 0.00017 0.00000 0.00074 0.00075 1.85675 A19 1.98649 -0.00137 0.00000 -0.00112 -0.00116 1.98532 A20 1.89819 0.00059 0.00000 0.00216 0.00216 1.90035 A21 1.92424 -0.00063 0.00000 -0.00546 -0.00544 1.91880 A22 1.86753 0.00099 0.00000 0.00588 0.00589 1.87342 A23 1.91713 0.00109 0.00000 0.00463 0.00463 1.92176 A24 1.86544 -0.00059 0.00000 -0.00614 -0.00616 1.85928 A25 2.09279 -0.00118 0.00000 -0.00287 -0.00290 2.08989 A26 2.08344 0.00041 0.00000 0.00105 0.00104 2.08448 A27 2.02112 0.00052 0.00000 -0.00134 -0.00134 2.01978 A28 1.87150 -0.00111 0.00000 0.00011 0.00010 1.87161 A29 2.18306 0.00385 0.00000 0.00241 0.00240 2.18546 A30 2.12514 -0.00273 0.00000 0.00144 0.00142 2.12655 A31 1.86253 0.00032 0.00000 0.00088 0.00088 1.86341 A32 2.18436 0.00072 0.00000 -0.00037 -0.00038 2.18398 A33 2.09903 -0.00101 0.00000 0.00221 0.00220 2.10124 A34 1.90316 0.00001 0.00000 -0.00086 -0.00087 1.90230 A35 2.34881 -0.00001 0.00000 0.00177 0.00176 2.35057 A36 2.03096 0.00000 0.00000 -0.00103 -0.00104 2.02992 A37 1.88516 0.00007 0.00000 -0.00006 -0.00006 1.88510 A38 1.90144 0.00075 0.00000 0.00000 0.00000 1.90144 A39 2.35774 -0.00062 0.00000 -0.00102 -0.00103 2.35671 A40 2.02399 -0.00014 0.00000 0.00104 0.00104 2.02502 A41 1.13728 -0.00464 0.00000 0.00922 0.00922 1.14649 D1 -0.01973 0.00149 0.00000 -0.01449 -0.01449 -0.03422 D2 2.99848 0.00080 0.00000 -0.02150 -0.02151 2.97696 D3 -2.99084 0.00085 0.00000 -0.00740 -0.00741 -2.99826 D4 0.02736 0.00016 0.00000 -0.01441 -0.01443 0.01292 D5 0.58683 0.00057 0.00000 0.00879 0.00878 0.59561 D6 -3.00591 0.00008 0.00000 0.00062 0.00062 -3.00530 D7 -2.72519 0.00113 0.00000 0.00134 0.00133 -2.72386 D8 -0.03475 0.00064 0.00000 -0.00683 -0.00684 -0.04159 D9 -0.54887 -0.00175 0.00000 0.00265 0.00266 -0.54621 D10 2.90203 0.00055 0.00000 -0.00164 -0.00161 2.90041 D11 1.15519 0.00321 0.00000 0.01346 0.01345 1.16865 D12 2.71776 -0.00123 0.00000 0.00913 0.00912 2.72688 D13 -0.11453 0.00106 0.00000 0.00485 0.00485 -0.10968 D14 -1.86136 0.00372 0.00000 0.01994 0.01991 -1.84145 D15 0.52245 0.00072 0.00000 0.01374 0.01374 0.53619 D16 2.68594 0.00090 0.00000 0.01119 0.01120 2.69714 D17 -1.58146 0.00064 0.00000 0.01331 0.01332 -1.56814 D18 -2.91525 -0.00136 0.00000 0.01665 0.01665 -2.89860 D19 -0.75176 -0.00117 0.00000 0.01410 0.01410 -0.73766 D20 1.26403 -0.00143 0.00000 0.01622 0.01622 1.28025 D21 -1.59752 0.00033 0.00000 0.01345 0.01345 -1.58408 D22 0.56597 0.00051 0.00000 0.01090 0.01090 0.57687 D23 2.58176 0.00026 0.00000 0.01302 0.01302 2.59477 D24 -0.07308 0.00274 0.00000 -0.00860 -0.00856 -0.08163 D25 2.02283 0.00375 0.00000 -0.00447 -0.00448 2.01835 D26 -2.18880 0.00293 0.00000 -0.00023 -0.00026 -2.18906 D27 0.02189 0.00080 0.00000 -0.01748 -0.01748 0.00441 D28 -2.05809 0.00001 0.00000 -0.02571 -0.02570 -2.08379 D29 2.18508 0.00073 0.00000 -0.01645 -0.01645 2.16863 D30 -2.13815 -0.00008 0.00000 -0.02357 -0.02356 -2.16171 D31 2.06506 -0.00087 0.00000 -0.03179 -0.03178 2.03328 D32 0.02504 -0.00015 0.00000 -0.02254 -0.02254 0.00250 D33 2.11632 0.00042 0.00000 -0.02192 -0.02191 2.09440 D34 0.03634 -0.00037 0.00000 -0.03014 -0.03014 0.00621 D35 -2.00368 0.00035 0.00000 -0.02089 -0.02089 -2.02457 D36 -0.56441 -0.00110 0.00000 0.00857 0.00857 -0.55584 D37 3.01287 -0.00062 0.00000 0.01584 0.01583 3.02870 D38 1.53293 -0.00051 0.00000 0.01463 0.01464 1.54757 D39 -1.17298 -0.00003 0.00000 0.02191 0.02190 -1.15108 D40 -2.73144 -0.00011 0.00000 0.01297 0.01299 -2.71845 D41 0.84583 0.00037 0.00000 0.02025 0.02025 0.86608 D42 0.03234 -0.00048 0.00000 0.00080 0.00080 0.03314 D43 2.62895 -0.00078 0.00000 0.00648 0.00648 2.63543 D44 -2.63851 0.00051 0.00000 -0.00786 -0.00787 -2.64638 D45 -0.04190 0.00021 0.00000 -0.00218 -0.00219 -0.04409 D46 -0.01164 0.00017 0.00000 -0.00257 -0.00257 -0.01421 D47 3.12425 0.00001 0.00000 0.00118 0.00118 3.12543 D48 2.67821 0.00135 0.00000 0.00608 0.00608 2.68429 D49 -0.46908 0.00120 0.00000 0.00983 0.00983 -0.45926 D50 -1.93327 -0.00087 0.00000 -0.00052 -0.00051 -1.93379 D51 1.74292 -0.00051 0.00000 -0.01009 -0.01010 1.73282 D52 -0.04307 0.00063 0.00000 0.00126 0.00126 -0.04181 D53 3.07275 0.00065 0.00000 -0.00550 -0.00550 3.06726 D54 -2.67173 0.00030 0.00000 -0.00315 -0.00315 -2.67488 D55 0.44410 0.00032 0.00000 -0.00990 -0.00991 0.43419 D56 0.03581 -0.00054 0.00000 -0.00289 -0.00289 0.03292 D57 -3.08530 -0.00055 0.00000 0.00243 0.00242 -3.08287 D58 -0.01556 0.00024 0.00000 0.00335 0.00335 -0.01220 D59 3.13051 0.00037 0.00000 0.00042 0.00041 3.13093 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.050598 0.001800 NO RMS Displacement 0.011765 0.001200 NO Predicted change in Energy=-1.045114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997052 0.640018 -1.127658 2 6 0 1.398562 -0.529642 -0.479448 3 6 0 0.444084 -1.262624 0.219561 4 6 0 -0.707483 -0.581512 0.869887 5 6 0 -1.154090 0.684182 0.147607 6 6 0 -0.354278 0.992846 -1.075551 7 1 0 1.689221 1.171077 -1.798343 8 1 0 2.416661 -0.921436 -0.626698 9 1 0 0.658311 -2.291946 0.549527 10 1 0 -1.573696 -1.288380 0.969870 11 1 0 -0.393893 -0.312924 1.918050 12 1 0 -1.048203 1.560095 0.847818 13 1 0 -2.245778 0.612483 -0.112227 14 1 0 -0.717920 1.837615 -1.684958 15 6 0 -0.743516 -1.790796 -1.563949 16 6 0 -1.140874 -0.597391 -2.200715 17 6 0 -0.338444 -0.490458 -3.453805 18 8 0 0.554501 -1.576885 -3.520215 19 6 0 0.330600 -2.395155 -2.392627 20 8 0 1.025878 -3.395272 -2.309987 21 8 0 -0.317551 0.285121 -4.395770 22 1 0 -1.372372 -2.393164 -0.910096 23 1 0 -2.140293 -0.156395 -2.144247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396241 0.000000 3 C 2.396000 1.391727 0.000000 4 C 2.896163 2.501763 1.487596 0.000000 5 C 2.501133 2.895272 2.519800 1.524180 0.000000 6 C 1.397604 2.397031 2.720633 2.527466 1.493683 7 H 1.100428 2.171730 3.397823 3.991893 3.479685 8 H 2.168960 1.100777 2.173390 3.480745 3.990967 9 H 3.394717 2.170824 1.101941 2.212150 3.507659 10 H 3.837588 3.392716 2.152919 1.122490 2.177885 11 H 3.481259 3.001309 2.118726 1.126555 2.169467 12 H 2.988664 3.480703 3.254131 2.168653 1.126380 13 H 3.398206 3.836732 3.295674 2.180945 1.124472 14 H 2.164706 3.396566 3.819546 3.518454 2.208834 15 C 3.021388 2.712039 2.206869 2.717945 3.037023 16 C 2.693206 3.068565 2.968563 3.101077 2.675299 17 C 2.910754 3.444638 3.834346 4.340368 3.874949 18 O 3.291632 3.324970 3.754581 4.675079 4.635152 19 C 3.355083 2.877662 2.849391 3.874392 4.259039 20 O 4.205033 3.420761 3.359358 4.586217 5.237745 21 O 3.540436 4.352753 4.927157 5.350723 4.636952 22 H 3.855086 3.366934 2.419454 2.625356 3.261355 23 H 3.392737 3.928660 3.672919 3.364323 2.632824 6 7 8 9 10 6 C 0.000000 7 H 2.174876 0.000000 8 H 3.397653 2.506099 0.000000 9 H 3.802115 4.309037 2.520634 0.000000 10 H 3.297684 4.935439 4.313539 2.483080 0.000000 11 H 3.266229 4.511453 3.839953 2.626122 1.800693 12 H 2.121945 3.827139 4.509709 4.223670 2.899111 13 H 2.156488 4.317318 4.935172 4.160211 2.288211 14 H 1.103289 2.500292 4.307885 4.892874 4.189548 15 C 2.852842 3.840032 3.408951 2.585160 2.713274 16 C 2.100853 3.361372 3.903664 3.697623 3.273745 17 C 2.802952 3.100432 3.971005 4.501727 4.661698 18 O 3.661391 3.435656 3.502813 4.133388 4.977280 19 C 3.698960 3.862258 3.105158 2.962147 4.019661 20 O 4.762799 4.642558 3.299637 3.086949 4.685535 21 O 3.395008 3.399806 4.810156 5.661231 5.730959 22 H 3.539626 4.781856 4.074686 2.502882 2.189828 23 H 2.377545 4.067802 4.863545 4.432740 3.361569 11 12 13 14 15 11 H 0.000000 12 H 2.254267 0.000000 13 H 2.899635 1.803841 0.000000 14 H 4.208501 2.569253 2.511729 0.000000 15 C 3.798771 4.139798 3.184342 3.630519 0.000000 16 C 4.195609 3.735892 2.654504 2.524709 1.409816 17 C 5.375075 4.817934 4.002567 2.948347 2.329489 18 O 5.663196 5.611508 4.924355 4.079956 2.357453 19 C 4.841747 5.295808 4.569883 4.417753 1.485154 20 O 5.421524 6.231309 5.621030 5.551091 2.502334 21 O 6.342540 5.445606 4.708924 3.149451 3.536960 22 H 3.644616 4.338617 3.230069 4.350656 1.088958 23 H 4.424554 3.618211 2.175179 2.492021 2.226881 16 17 18 19 20 16 C 0.000000 17 C 1.491832 0.000000 18 O 2.361098 1.407865 0.000000 19 C 2.331099 2.280700 1.411083 0.000000 20 O 3.540466 3.406999 2.234588 1.220850 0.000000 21 O 2.504986 1.220351 2.234756 3.408308 4.438534 22 H 2.223531 3.340622 3.345426 2.257878 2.952206 23 H 1.093848 2.252377 3.342603 3.343509 4.532377 21 22 23 21 O 0.000000 22 H 4.520595 0.000000 23 H 2.930304 2.667577 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 0.807606 -0.666724 1.463775 2 6 0 0.891957 0.726394 1.423839 3 6 0 1.402691 1.328175 0.277578 4 6 0 2.435985 0.640935 -0.542756 5 6 0 2.327618 -0.879059 -0.511102 6 6 0 1.202676 -1.384558 0.331552 7 1 0 0.287712 -1.169930 2.292893 8 1 0 0.448113 1.330243 2.230114 9 1 0 1.279675 2.410305 0.109839 10 1 0 2.396442 1.003249 -1.604428 11 1 0 3.443843 0.944009 -0.140892 12 1 0 3.281178 -1.303757 -0.087916 13 1 0 2.236320 -1.278882 -1.558118 14 1 0 1.024621 -2.472593 0.290022 15 6 0 -0.235680 0.660872 -1.041784 16 6 0 -0.301258 -0.746438 -0.989270 17 6 0 -1.530337 -1.091458 -0.217330 18 8 0 -2.143835 0.096915 0.222527 19 6 0 -1.390261 1.184370 -0.268106 20 8 0 -1.803867 2.296216 0.020344 21 8 0 -2.098699 -2.132228 0.070799 22 1 0 0.231828 1.238485 -1.837793 23 1 0 0.075494 -1.423413 -1.761453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564439 0.8607559 0.6532979 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8763357842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.507671383044E-01 A.U. after 13 cycles Convg = 0.9834D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010044 -0.001094609 0.000299843 2 6 0.001301039 0.002630692 0.002285065 3 6 -0.004718679 -0.002459152 -0.007602073 4 6 0.000178624 0.002558644 0.001116376 5 6 0.000565035 0.001287862 0.001306608 6 6 -0.000630631 0.000117130 0.001015731 7 1 0.000118150 0.000189270 0.000303304 8 1 -0.000440067 -0.000883075 -0.000525978 9 1 0.001389271 0.000868359 0.001300273 10 1 0.000282494 -0.000238741 0.000114124 11 1 -0.000049069 -0.000138321 0.000058264 12 1 -0.000310189 -0.000205161 -0.000071006 13 1 0.001405268 0.000264947 0.000581286 14 1 -0.000339329 -0.000624026 -0.000549548 15 6 0.002035210 -0.000393827 0.001486535 16 6 0.001249456 0.001171040 -0.000626784 17 6 -0.000332358 -0.001113625 -0.000500218 18 8 -0.000358673 -0.000062811 0.000032465 19 6 0.000096551 -0.000124001 -0.000120466 20 8 -0.000407650 -0.000132626 -0.000196469 21 8 0.000665135 0.000732089 0.000535415 22 1 -0.000185408 -0.002717073 0.000838216 23 1 -0.000504136 0.000367016 -0.001080964 ------------------------------------------------------------------- Cartesian Forces: Max 0.007602073 RMS 0.001460819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005508132 RMS 0.001218655 Search for a saddle point. Step number 36 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 Eigenvalues --- -0.61399 -0.00254 0.00720 0.00975 0.01227 Eigenvalues --- 0.01479 0.01964 0.02418 0.02611 0.03224 Eigenvalues --- 0.03589 0.03865 0.04162 0.04667 0.04984 Eigenvalues --- 0.05401 0.05517 0.05790 0.06229 0.06547 Eigenvalues --- 0.06925 0.07703 0.08299 0.08973 0.09169 Eigenvalues --- 0.10632 0.11070 0.11650 0.12245 0.12401 Eigenvalues --- 0.16073 0.16459 0.19244 0.20831 0.21623 Eigenvalues --- 0.23856 0.26164 0.26893 0.28269 0.30294 Eigenvalues --- 0.30484 0.31625 0.32490 0.32854 0.34203 Eigenvalues --- 0.34724 0.35237 0.35663 0.36012 0.36231 Eigenvalues --- 0.37448 0.39076 0.40159 0.46074 0.52461 Eigenvalues --- 0.56264 0.72763 0.76048 0.88898 1.17735 Eigenvalues --- 1.21092 1.23016 3.425221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57221 0.28228 -0.25917 -0.21630 -0.17269 R1 D21 D45 A29 D24 1 0.17187 -0.15589 0.15436 0.14859 0.14718 RFO step: Lambda0=5.643885033D-07 Lambda=-2.76303195D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02536524 RMS(Int)= 0.00047362 Iteration 2 RMS(Cart)= 0.00057473 RMS(Int)= 0.00012448 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63851 -0.00033 0.00000 -0.00354 -0.00346 2.63506 R2 2.64109 0.00008 0.00000 0.00391 0.00396 2.64505 R3 2.07951 -0.00002 0.00000 -0.00013 -0.00013 2.07937 R4 2.62998 -0.00044 0.00000 0.00351 0.00353 2.63352 R5 2.08017 -0.00002 0.00000 -0.00116 -0.00116 2.07901 R6 2.81115 0.00165 0.00000 0.00354 0.00346 2.81461 R7 2.08237 -0.00015 0.00000 -0.00055 -0.00055 2.08182 R8 4.57210 -0.00080 0.00000 -0.02454 -0.02454 4.54756 R9 2.88028 -0.00103 0.00000 -0.00421 -0.00429 2.87599 R10 2.12120 -0.00006 0.00000 -0.00209 -0.00209 2.11911 R11 2.12888 0.00001 0.00000 0.00097 0.00097 2.12985 R12 2.82265 -0.00092 0.00000 -0.02128 -0.02128 2.80137 R13 2.12855 -0.00023 0.00000 -0.00051 -0.00051 2.12804 R14 2.12494 -0.00152 0.00000 -0.00677 -0.00677 2.11817 R15 2.08491 -0.00006 0.00000 0.00085 0.00085 2.08576 R16 2.66417 0.00194 0.00000 0.00327 0.00328 2.66744 R17 2.80653 0.00027 0.00000 0.00361 0.00361 2.81014 R18 2.05783 0.00194 0.00000 -0.01261 -0.01261 2.04522 R19 2.81915 -0.00002 0.00000 -0.00118 -0.00117 2.81798 R20 2.06707 0.00055 0.00000 0.00307 0.00307 2.07014 R21 2.66048 -0.00062 0.00000 -0.00106 -0.00106 2.65942 R22 2.30613 0.00006 0.00000 0.00020 0.00020 2.30633 R23 2.66656 -0.00035 0.00000 -0.00249 -0.00249 2.66407 R24 2.30707 -0.00014 0.00000 -0.00008 -0.00008 2.30699 A1 2.06260 0.00112 0.00000 0.00168 0.00165 2.06426 A2 2.10174 -0.00069 0.00000 0.00312 0.00315 2.10489 A3 2.10490 -0.00030 0.00000 -0.00511 -0.00508 2.09981 A4 2.06822 -0.00032 0.00000 -0.00710 -0.00718 2.06104 A5 2.09674 0.00085 0.00000 0.00025 0.00032 2.09706 A6 2.11069 -0.00057 0.00000 0.00710 0.00712 2.11781 A7 2.10521 -0.00189 0.00000 -0.01343 -0.01388 2.09133 A8 2.10485 0.00119 0.00000 0.00916 0.00908 2.11394 A9 2.12526 -0.00146 0.00000 0.00895 0.00912 2.13438 A10 2.03451 0.00010 0.00000 -0.00393 -0.00386 2.03065 A11 1.40694 0.00464 0.00000 0.02898 0.02903 1.43598 A12 1.41951 -0.00110 0.00000 -0.01222 -0.01216 1.40735 A13 1.98218 0.00145 0.00000 0.00616 0.00555 1.98772 A14 1.92622 -0.00058 0.00000 -0.00882 -0.00868 1.91754 A15 1.87593 -0.00055 0.00000 -0.00965 -0.00947 1.86646 A16 1.91668 -0.00010 0.00000 0.00976 0.00992 1.92660 A17 1.90127 -0.00046 0.00000 -0.00157 -0.00133 1.89994 A18 1.85675 0.00015 0.00000 0.00361 0.00345 1.86020 A19 1.98532 -0.00066 0.00000 -0.00624 -0.00677 1.97856 A20 1.90035 0.00050 0.00000 0.00184 0.00205 1.90240 A21 1.91880 -0.00016 0.00000 0.00900 0.00908 1.92788 A22 1.87342 0.00044 0.00000 0.00947 0.00963 1.88305 A23 1.92176 0.00017 0.00000 -0.00658 -0.00637 1.91539 A24 1.85928 -0.00025 0.00000 -0.00759 -0.00765 1.85163 A25 2.08989 -0.00063 0.00000 0.01014 0.00981 2.09971 A26 2.08448 0.00029 0.00000 -0.01256 -0.01250 2.07198 A27 2.01978 0.00024 0.00000 0.00643 0.00662 2.02640 A28 1.87161 -0.00103 0.00000 -0.00325 -0.00325 1.86836 A29 2.18546 0.00418 0.00000 0.01062 0.01058 2.19604 A30 2.12655 -0.00307 0.00000 -0.01036 -0.01034 2.11621 A31 1.86341 0.00004 0.00000 0.00061 0.00060 1.86401 A32 2.18398 0.00103 0.00000 0.01347 0.01349 2.19747 A33 2.10124 -0.00106 0.00000 -0.00895 -0.00901 2.09222 A34 1.90230 0.00023 0.00000 0.00090 0.00090 1.90320 A35 2.35057 -0.00026 0.00000 -0.00074 -0.00074 2.34982 A36 2.02992 0.00004 0.00000 -0.00028 -0.00029 2.02964 A37 1.88510 0.00008 0.00000 -0.00011 -0.00012 1.88499 A38 1.90144 0.00069 0.00000 0.00164 0.00163 1.90308 A39 2.35671 -0.00040 0.00000 -0.00195 -0.00195 2.35477 A40 2.02502 -0.00029 0.00000 0.00031 0.00031 2.02534 A41 1.14649 -0.00551 0.00000 -0.00651 -0.00651 1.13999 D1 -0.03422 0.00155 0.00000 -0.01504 -0.01492 -0.04913 D2 2.97696 0.00110 0.00000 -0.01233 -0.01211 2.96485 D3 -2.99826 0.00075 0.00000 -0.01257 -0.01262 -3.01088 D4 0.01292 0.00030 0.00000 -0.00986 -0.00982 0.00310 D5 0.59561 0.00025 0.00000 0.00692 0.00677 0.60238 D6 -3.00530 0.00004 0.00000 0.01830 0.01806 -2.98723 D7 -2.72386 0.00101 0.00000 0.00532 0.00535 -2.71851 D8 -0.04159 0.00079 0.00000 0.01670 0.01665 -0.02494 D9 -0.54621 -0.00138 0.00000 -0.01038 -0.01014 -0.55635 D10 2.90041 0.00093 0.00000 0.02186 0.02212 2.92253 D11 1.16865 0.00259 0.00000 0.02570 0.02577 1.19442 D12 2.72688 -0.00103 0.00000 -0.01257 -0.01243 2.71445 D13 -0.10968 0.00128 0.00000 0.01967 0.01982 -0.08986 D14 -1.84145 0.00294 0.00000 0.02351 0.02348 -1.81797 D15 0.53619 0.00066 0.00000 0.05728 0.05727 0.59346 D16 2.69714 0.00115 0.00000 0.06787 0.06770 2.76484 D17 -1.56814 0.00071 0.00000 0.06209 0.06206 -1.50608 D18 -2.89860 -0.00136 0.00000 0.02859 0.02881 -2.86979 D19 -0.73766 -0.00086 0.00000 0.03919 0.03925 -0.69841 D20 1.28025 -0.00130 0.00000 0.03340 0.03360 1.31385 D21 -1.58408 -0.00006 0.00000 0.03186 0.03196 -1.55212 D22 0.57687 0.00043 0.00000 0.04245 0.04239 0.61926 D23 2.59477 0.00000 0.00000 0.03667 0.03675 2.63153 D24 -0.08163 0.00298 0.00000 -0.01704 -0.01710 -0.09873 D25 2.01835 0.00336 0.00000 -0.01349 -0.01343 2.00492 D26 -2.18906 0.00254 0.00000 -0.02197 -0.02197 -2.21102 D27 0.00441 0.00050 0.00000 -0.06677 -0.06676 -0.06235 D28 -2.08379 0.00002 0.00000 -0.07604 -0.07603 -2.15982 D29 2.16863 0.00012 0.00000 -0.07303 -0.07312 2.09551 D30 -2.16171 0.00028 0.00000 -0.06722 -0.06715 -2.22886 D31 2.03328 -0.00020 0.00000 -0.07650 -0.07642 1.95686 D32 0.00250 -0.00010 0.00000 -0.07348 -0.07350 -0.07100 D33 2.09440 0.00042 0.00000 -0.07612 -0.07613 2.01827 D34 0.00621 -0.00006 0.00000 -0.08539 -0.08540 -0.07919 D35 -2.02457 0.00004 0.00000 -0.08238 -0.08248 -2.10705 D36 -0.55584 -0.00080 0.00000 0.03956 0.03947 -0.51637 D37 3.02870 -0.00062 0.00000 0.03347 0.03335 3.06205 D38 1.54757 -0.00027 0.00000 0.04456 0.04449 1.59206 D39 -1.15108 -0.00009 0.00000 0.03848 0.03838 -1.11271 D40 -2.71845 -0.00024 0.00000 0.03740 0.03740 -2.68105 D41 0.86608 -0.00006 0.00000 0.03131 0.03129 0.89737 D42 0.03314 -0.00037 0.00000 0.00102 0.00101 0.03415 D43 2.63543 -0.00073 0.00000 0.00669 0.00673 2.64216 D44 -2.64638 0.00058 0.00000 0.01106 0.01109 -2.63529 D45 -0.04409 0.00022 0.00000 0.01674 0.01681 -0.02728 D46 -0.01421 0.00014 0.00000 0.00303 0.00303 -0.01118 D47 3.12543 -0.00017 0.00000 0.00883 0.00880 3.13423 D48 2.68429 0.00154 0.00000 0.00007 0.00014 2.68443 D49 -0.45926 0.00123 0.00000 0.00587 0.00591 -0.45335 D50 -1.93379 0.00029 0.00000 -0.00272 -0.00273 -1.93651 D51 1.73282 0.00047 0.00000 0.00582 0.00583 1.73865 D52 -0.04181 0.00046 0.00000 -0.00483 -0.00483 -0.04663 D53 3.06726 0.00085 0.00000 -0.00977 -0.00979 3.05747 D54 -2.67488 0.00005 0.00000 -0.01832 -0.01825 -2.69313 D55 0.43419 0.00044 0.00000 -0.02326 -0.02322 0.41097 D56 0.03292 -0.00038 0.00000 0.00670 0.00670 0.03962 D57 -3.08287 -0.00068 0.00000 0.01063 0.01065 -3.07222 D58 -0.01220 0.00017 0.00000 -0.00601 -0.00601 -0.01822 D59 3.13093 0.00041 0.00000 -0.01057 -0.01056 3.12037 Item Value Threshold Converged? Maximum Force 0.005508 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.120749 0.001800 NO RMS Displacement 0.025378 0.001200 NO Predicted change in Energy=-3.944410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000776 0.642749 -1.108803 2 6 0 1.397081 -0.539306 -0.484245 3 6 0 0.432894 -1.272502 0.204870 4 6 0 -0.696324 -0.567570 0.872955 5 6 0 -1.166584 0.678794 0.136991 6 6 0 -0.352582 0.996655 -1.060483 7 1 0 1.694750 1.189728 -1.764546 8 1 0 2.412056 -0.933763 -0.641051 9 1 0 0.632819 -2.302773 0.539847 10 1 0 -1.551318 -1.276876 1.025838 11 1 0 -0.337095 -0.270876 1.899214 12 1 0 -1.112101 1.559875 0.836169 13 1 0 -2.244554 0.578939 -0.153527 14 1 0 -0.700677 1.846481 -1.672743 15 6 0 -0.745609 -1.796152 -1.562631 16 6 0 -1.139109 -0.598462 -2.197589 17 6 0 -0.337386 -0.491251 -3.450369 18 8 0 0.556238 -1.576318 -3.517973 19 6 0 0.328002 -2.399238 -2.396302 20 8 0 1.015392 -3.405309 -2.320883 21 8 0 -0.320729 0.282347 -4.394179 22 1 0 -1.367112 -2.406282 -0.920123 23 1 0 -2.132350 -0.139437 -2.144407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394411 0.000000 3 C 2.390901 1.393596 0.000000 4 C 2.876175 2.495022 1.489430 0.000000 5 C 2.500150 2.905525 2.523983 1.521910 0.000000 6 C 1.399701 2.398447 2.714252 2.510606 1.482423 7 H 1.100357 2.171943 3.396094 3.970106 3.473345 8 H 2.167001 1.100164 2.178855 3.476829 4.001544 9 H 3.395517 2.177769 1.101652 2.210998 3.505693 10 H 3.841202 3.393732 2.147348 1.121384 2.182365 11 H 3.416544 2.959780 2.113514 1.127068 2.166877 12 H 3.014678 3.527895 3.287538 2.168005 1.126110 13 H 3.383606 3.823788 3.274907 2.182926 1.120889 14 H 2.159153 3.391916 3.812935 3.508310 2.203565 15 C 3.033818 2.708080 2.187953 2.728355 3.031714 16 C 2.702807 3.061259 2.949124 3.102458 2.661277 17 C 2.925673 3.436361 3.816341 4.338870 3.863383 18 O 3.305446 3.314502 3.737256 4.676188 4.627354 19 C 3.371047 2.873715 2.836658 3.884880 4.257421 20 O 4.225650 3.425332 3.356724 4.602536 5.242333 21 O 3.559489 4.348974 4.912917 5.348470 4.626461 22 H 3.865110 3.363978 2.406467 2.654419 3.267321 23 H 3.391278 3.920831 3.658335 3.368967 2.609019 6 7 8 9 10 6 C 0.000000 7 H 2.173603 0.000000 8 H 3.397891 2.507186 0.000000 9 H 3.797143 4.316884 2.536611 0.000000 10 H 3.310385 4.940378 4.313303 2.461525 0.000000 11 H 3.219733 4.436766 3.801342 2.630060 1.802543 12 H 2.119286 3.844365 4.562904 4.248835 2.876811 13 H 2.139303 4.299601 4.920363 4.130897 2.305543 14 H 1.103738 2.485523 4.299216 4.887748 4.214415 15 C 2.864681 3.861554 3.400570 2.564594 2.760251 16 C 2.110932 3.378743 3.891788 3.679397 3.319735 17 C 2.815254 3.130059 3.955694 4.488289 4.703963 18 O 3.672248 3.467237 3.483335 4.123046 5.017736 19 C 3.712101 3.892016 3.093833 2.953505 4.062337 20 O 4.778834 4.678184 3.298643 3.089616 4.724274 21 O 3.409514 3.435181 4.799272 5.651258 5.772531 22 H 3.553724 4.797846 4.065501 2.478295 2.257488 23 H 2.373431 4.069112 4.852078 4.419435 3.417868 11 12 13 14 15 11 H 0.000000 12 H 2.254406 0.000000 13 H 2.928196 1.795601 0.000000 14 H 4.168246 2.558526 2.509629 0.000000 15 C 3.804961 4.141434 3.142208 3.644574 0.000000 16 C 4.187402 3.723282 2.605086 2.538786 1.411550 17 C 5.354121 4.814739 3.956232 2.959211 2.330872 18 O 5.643416 5.619397 4.879454 4.086596 2.359342 19 C 4.839808 5.310117 4.529639 4.428075 1.487064 20 O 5.427994 6.256697 5.585599 5.562938 2.503089 21 O 6.317684 5.441957 4.666070 3.161818 3.538128 22 H 3.683688 4.345111 3.204547 4.369962 1.082285 23 H 4.426183 3.579442 2.119495 2.493196 2.237458 16 17 18 19 20 16 C 0.000000 17 C 1.491212 0.000000 18 O 2.360894 1.407304 0.000000 19 C 2.331244 2.279081 1.409764 0.000000 20 O 3.540546 3.405507 2.233619 1.220808 0.000000 21 O 2.504113 1.220455 2.234154 3.406356 4.436506 22 H 2.225335 3.336139 3.337205 2.247791 2.938793 23 H 1.095473 2.247489 3.343624 3.350147 4.539311 21 22 23 21 O 0.000000 22 H 4.515829 0.000000 23 H 2.919135 2.687573 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 0.834639 -0.656772 1.467303 2 6 0 0.881146 0.736075 1.420441 3 6 0 1.376514 1.337559 0.265046 4 6 0 2.435836 0.655492 -0.529323 5 6 0 2.324816 -0.862363 -0.529658 6 6 0 1.230857 -1.371973 0.331231 7 1 0 0.340471 -1.172901 2.304080 8 1 0 0.424539 1.331625 2.224923 9 1 0 1.250039 2.417202 0.086123 10 1 0 2.436086 1.047377 -1.580003 11 1 0 3.425582 0.948273 -0.076594 12 1 0 3.292254 -1.300801 -0.155546 13 1 0 2.193815 -1.245396 -1.574893 14 1 0 1.059220 -2.461949 0.304185 15 6 0 -0.243939 0.664227 -1.041817 16 6 0 -0.294283 -0.745354 -0.986847 17 6 0 -1.518075 -1.103097 -0.213499 18 8 0 -2.141747 0.077490 0.231196 19 6 0 -1.405364 1.172621 -0.264651 20 8 0 -1.835749 2.279693 0.017364 21 8 0 -2.078362 -2.149873 0.069076 22 1 0 0.202230 1.251747 -1.833710 23 1 0 0.089755 -1.432135 -1.749019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574442 0.8602603 0.6531086 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9368965615 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.506695900607E-01 A.U. after 14 cycles Convg = 0.9908D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001821818 -0.000621890 -0.000836299 2 6 0.001392111 0.002664257 0.002377718 3 6 -0.005054677 -0.001888853 -0.007183721 4 6 0.001104663 -0.000318070 0.002951816 5 6 -0.001631493 0.000446555 0.006740151 6 6 0.005353065 0.001770458 -0.006862560 7 1 0.000320708 -0.000004010 0.000235909 8 1 -0.000302035 -0.001230826 -0.000193243 9 1 0.001969478 0.000795867 0.000836907 10 1 -0.000875418 0.000296035 -0.000139250 11 1 -0.000605763 -0.000163131 0.000269461 12 1 0.000279358 0.000111642 0.000494846 13 1 -0.001791825 -0.000591293 0.001132597 14 1 -0.000936740 -0.000612659 -0.000532006 15 6 0.005785312 0.003471417 -0.000848648 16 6 0.000893432 0.002685152 -0.000783485 17 6 -0.000774018 -0.000749494 -0.000503828 18 8 0.000066071 -0.000317667 -0.000467524 19 6 -0.000294135 -0.000425419 -0.000013996 20 8 -0.000171401 -0.000172845 0.000056713 21 8 0.000841332 0.000891689 0.000615555 22 1 -0.003844641 -0.004587940 0.003763595 23 1 0.000098433 -0.001448972 -0.001110708 ------------------------------------------------------------------- Cartesian Forces: Max 0.007183721 RMS 0.002297599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007964614 RMS 0.001640859 Search for a saddle point. Step number 37 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 32 34 35 36 37 Eigenvalues --- -0.61294 -0.00009 0.00313 0.00932 0.01214 Eigenvalues --- 0.01471 0.01856 0.02524 0.02603 0.03207 Eigenvalues --- 0.03588 0.03892 0.04159 0.04707 0.04984 Eigenvalues --- 0.05400 0.05539 0.05788 0.06379 0.06546 Eigenvalues --- 0.06935 0.07677 0.08334 0.08981 0.09184 Eigenvalues --- 0.10701 0.11106 0.11667 0.12333 0.12418 Eigenvalues --- 0.16072 0.16598 0.19355 0.20834 0.21623 Eigenvalues --- 0.23882 0.26168 0.26971 0.28268 0.30350 Eigenvalues --- 0.30508 0.31675 0.32509 0.32858 0.34357 Eigenvalues --- 0.34730 0.35262 0.35674 0.36014 0.36233 Eigenvalues --- 0.37504 0.39243 0.40172 0.46084 0.52493 Eigenvalues --- 0.56267 0.72830 0.76072 0.89018 1.17771 Eigenvalues --- 1.21091 1.23024 3.427081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57453 0.27817 -0.25926 -0.21630 -0.17272 R1 D24 D21 D26 D45 1 0.17168 0.15832 -0.15525 0.15002 0.14737 RFO step: Lambda0=1.961589615D-05 Lambda=-6.75922012D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03676510 RMS(Int)= 0.00065760 Iteration 2 RMS(Cart)= 0.00092261 RMS(Int)= 0.00010102 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00010102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 0.00056 0.00000 0.00402 0.00409 2.63915 R2 2.64505 -0.00048 0.00000 -0.00678 -0.00673 2.63832 R3 2.07937 0.00006 0.00000 0.00023 0.00023 2.07960 R4 2.63352 0.00020 0.00000 0.00150 0.00153 2.63504 R5 2.07901 0.00019 0.00000 0.00095 0.00095 2.07996 R6 2.81461 0.00194 0.00000 -0.00761 -0.00763 2.80698 R7 2.08182 -0.00013 0.00000 0.00045 0.00045 2.08228 R8 4.54756 -0.00197 0.00000 -0.02808 -0.02808 4.51948 R9 2.87599 -0.00031 0.00000 0.00604 0.00597 2.88196 R10 2.11911 0.00046 0.00000 -0.00019 -0.00019 2.11892 R11 2.12985 0.00001 0.00000 0.00117 0.00117 2.13102 R12 2.80137 0.00796 0.00000 0.03065 0.03061 2.83199 R13 2.12804 0.00041 0.00000 -0.00154 -0.00154 2.12650 R14 2.11817 0.00148 0.00000 0.00600 0.00600 2.12417 R15 2.08576 0.00012 0.00000 -0.00255 -0.00255 2.08321 R16 2.66744 0.00163 0.00000 -0.00351 -0.00349 2.66396 R17 2.81014 0.00029 0.00000 0.00454 0.00457 2.81471 R18 2.04522 0.00773 0.00000 0.02352 0.02352 2.06874 R19 2.81798 -0.00002 0.00000 -0.00424 -0.00425 2.81373 R20 2.07014 -0.00075 0.00000 -0.00612 -0.00612 2.06403 R21 2.65942 0.00003 0.00000 0.00366 0.00362 2.66304 R22 2.30633 0.00010 0.00000 -0.00014 -0.00014 2.30619 R23 2.66407 0.00021 0.00000 -0.00174 -0.00175 2.66232 R24 2.30699 0.00005 0.00000 0.00014 0.00014 2.30713 A1 2.06426 0.00062 0.00000 -0.00186 -0.00192 2.06234 A2 2.10489 -0.00063 0.00000 -0.00257 -0.00254 2.10235 A3 2.09981 0.00012 0.00000 0.00371 0.00372 2.10353 A4 2.06104 0.00047 0.00000 0.00209 0.00198 2.06302 A5 2.09706 0.00078 0.00000 0.00568 0.00565 2.10270 A6 2.11781 -0.00134 0.00000 -0.00981 -0.00981 2.10800 A7 2.09133 -0.00039 0.00000 0.00111 0.00101 2.09233 A8 2.11394 0.00019 0.00000 -0.00303 -0.00319 2.11075 A9 2.13438 -0.00270 0.00000 -0.01180 -0.01228 2.12210 A10 2.03065 -0.00038 0.00000 -0.00281 -0.00268 2.02797 A11 1.43598 0.00452 0.00000 0.04817 0.04829 1.48427 A12 1.40735 -0.00014 0.00000 -0.02264 -0.02263 1.38472 A13 1.98772 0.00048 0.00000 -0.00542 -0.00567 1.98206 A14 1.91754 0.00082 0.00000 0.01366 0.01374 1.93128 A15 1.86646 -0.00040 0.00000 -0.00250 -0.00256 1.86390 A16 1.92660 -0.00092 0.00000 0.00033 0.00044 1.92704 A17 1.89994 0.00004 0.00000 -0.01126 -0.01129 1.88865 A18 1.86020 -0.00004 0.00000 0.00546 0.00542 1.86562 A19 1.97856 -0.00074 0.00000 -0.00064 -0.00088 1.97768 A20 1.90240 0.00049 0.00000 0.00520 0.00524 1.90764 A21 1.92788 -0.00128 0.00000 -0.01868 -0.01855 1.90933 A22 1.88305 0.00060 0.00000 -0.00566 -0.00557 1.87748 A23 1.91539 0.00109 0.00000 0.01587 0.01592 1.93131 A24 1.85163 -0.00008 0.00000 0.00449 0.00446 1.85609 A25 2.09971 -0.00145 0.00000 -0.00142 -0.00149 2.09822 A26 2.07198 0.00109 0.00000 0.01806 0.01811 2.09009 A27 2.02640 0.00028 0.00000 -0.01343 -0.01342 2.01298 A28 1.86836 -0.00099 0.00000 -0.00305 -0.00314 1.86522 A29 2.19604 0.00358 0.00000 0.00901 0.00891 2.20495 A30 2.11621 -0.00254 0.00000 -0.01350 -0.01347 2.10275 A31 1.86401 0.00038 0.00000 0.00333 0.00312 1.86714 A32 2.19747 -0.00004 0.00000 -0.00252 -0.00262 2.19485 A33 2.09222 -0.00051 0.00000 0.01115 0.01113 2.10336 A34 1.90320 0.00004 0.00000 -0.00117 -0.00139 1.90181 A35 2.34982 -0.00014 0.00000 0.00192 0.00193 2.35176 A36 2.02964 0.00011 0.00000 -0.00140 -0.00138 2.02825 A37 1.88499 -0.00009 0.00000 -0.00193 -0.00215 1.88283 A38 1.90308 0.00069 0.00000 0.00097 0.00088 1.90396 A39 2.35477 -0.00054 0.00000 -0.00197 -0.00193 2.35284 A40 2.02534 -0.00015 0.00000 0.00101 0.00105 2.02639 A41 1.13999 -0.00766 0.00000 -0.01330 -0.01330 1.12669 D1 -0.04913 0.00133 0.00000 -0.01572 -0.01577 -0.06490 D2 2.96485 0.00044 0.00000 -0.03421 -0.03436 2.93049 D3 -3.01088 0.00064 0.00000 -0.01159 -0.01159 -3.02247 D4 0.00310 -0.00026 0.00000 -0.03008 -0.03018 -0.02708 D5 0.60238 -0.00011 0.00000 0.00101 0.00097 0.60335 D6 -2.98723 -0.00022 0.00000 0.00566 0.00574 -2.98150 D7 -2.71851 0.00050 0.00000 -0.00377 -0.00388 -2.72239 D8 -0.02494 0.00039 0.00000 0.00088 0.00089 -0.02405 D9 -0.55635 -0.00223 0.00000 -0.00680 -0.00678 -0.56313 D10 2.92253 -0.00016 0.00000 0.01007 0.01011 2.93264 D11 1.19442 0.00181 0.00000 0.05195 0.05183 1.24625 D12 2.71445 -0.00149 0.00000 0.01072 0.01068 2.72513 D13 -0.08986 0.00058 0.00000 0.02759 0.02757 -0.06229 D14 -1.81797 0.00254 0.00000 0.06947 0.06929 -1.74868 D15 0.59346 0.00054 0.00000 0.03313 0.03322 0.62668 D16 2.76484 0.00032 0.00000 0.04027 0.04038 2.80522 D17 -1.50608 0.00048 0.00000 0.05228 0.05243 -1.45365 D18 -2.86979 -0.00132 0.00000 0.01695 0.01696 -2.85283 D19 -0.69841 -0.00154 0.00000 0.02409 0.02413 -0.67428 D20 1.31385 -0.00138 0.00000 0.03610 0.03617 1.35003 D21 -1.55212 0.00110 0.00000 0.01805 0.01779 -1.53433 D22 0.61926 0.00088 0.00000 0.02519 0.02495 0.64421 D23 2.63153 0.00103 0.00000 0.03720 0.03700 2.66852 D24 -0.09873 0.00229 0.00000 -0.05864 -0.05843 -0.15716 D25 2.00492 0.00420 0.00000 -0.02836 -0.02829 1.97663 D26 -2.21102 0.00265 0.00000 -0.03835 -0.03863 -2.24965 D27 -0.06235 0.00099 0.00000 -0.04114 -0.04113 -0.10348 D28 -2.15982 0.00036 0.00000 -0.03720 -0.03716 -2.19698 D29 2.09551 0.00090 0.00000 -0.03507 -0.03507 2.06044 D30 -2.22886 0.00026 0.00000 -0.05545 -0.05545 -2.28431 D31 1.95686 -0.00036 0.00000 -0.05151 -0.05148 1.90538 D32 -0.07100 0.00018 0.00000 -0.04939 -0.04938 -0.12038 D33 2.01827 0.00081 0.00000 -0.05563 -0.05563 1.96264 D34 -0.07919 0.00018 0.00000 -0.05168 -0.05166 -0.13085 D35 -2.10705 0.00072 0.00000 -0.04956 -0.04956 -2.15662 D36 -0.51637 -0.00110 0.00000 0.02682 0.02687 -0.48950 D37 3.06205 -0.00120 0.00000 0.01461 0.01466 3.07671 D38 1.59206 -0.00053 0.00000 0.02904 0.02905 1.62111 D39 -1.11271 -0.00064 0.00000 0.01684 0.01683 -1.09587 D40 -2.68105 0.00027 0.00000 0.03960 0.03967 -2.64138 D41 0.89737 0.00017 0.00000 0.02739 0.02745 0.92482 D42 0.03415 -0.00049 0.00000 0.02090 0.02092 0.05507 D43 2.64216 -0.00095 0.00000 0.04727 0.04714 2.68930 D44 -2.63529 0.00036 0.00000 0.04149 0.04164 -2.59366 D45 -0.02728 -0.00011 0.00000 0.06786 0.06786 0.04058 D46 -0.01118 0.00031 0.00000 0.00168 0.00172 -0.00946 D47 3.13423 -0.00026 0.00000 0.00116 0.00114 3.13537 D48 2.68443 0.00149 0.00000 -0.01057 -0.01043 2.67400 D49 -0.45335 0.00092 0.00000 -0.01110 -0.01101 -0.46436 D50 -1.93651 -0.00090 0.00000 -0.02537 -0.02541 -1.96192 D51 1.73865 -0.00065 0.00000 -0.00583 -0.00579 1.73285 D52 -0.04663 0.00051 0.00000 -0.03704 -0.03707 -0.08370 D53 3.05747 0.00077 0.00000 -0.06005 -0.06007 2.99740 D54 -2.69313 0.00079 0.00000 -0.05670 -0.05678 -2.74991 D55 0.41097 0.00105 0.00000 -0.07971 -0.07978 0.33118 D56 0.03962 -0.00033 0.00000 0.03796 0.03791 0.07753 D57 -3.07222 -0.00053 0.00000 0.05614 0.05603 -3.01619 D58 -0.01822 0.00002 0.00000 -0.02491 -0.02488 -0.04310 D59 3.12037 0.00047 0.00000 -0.02451 -0.02443 3.09594 Item Value Threshold Converged? Maximum Force 0.007965 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.134741 0.001800 NO RMS Displacement 0.036610 0.001200 NO Predicted change in Energy=-2.978872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008293 0.625094 -1.108696 2 6 0 1.377934 -0.571319 -0.490318 3 6 0 0.400168 -1.284823 0.201962 4 6 0 -0.700281 -0.558949 0.886437 5 6 0 -1.170592 0.682872 0.136424 6 6 0 -0.335725 1.000681 -1.066849 7 1 0 1.718364 1.160610 -1.756828 8 1 0 2.374436 -1.005065 -0.664434 9 1 0 0.584074 -2.318045 0.537816 10 1 0 -1.563727 -1.246117 1.085284 11 1 0 -0.301745 -0.234571 1.890243 12 1 0 -1.126745 1.571978 0.824797 13 1 0 -2.250030 0.558628 -0.151488 14 1 0 -0.684152 1.854739 -1.670538 15 6 0 -0.732765 -1.790063 -1.567114 16 6 0 -1.145546 -0.601291 -2.202492 17 6 0 -0.352428 -0.480713 -3.456855 18 8 0 0.592626 -1.525040 -3.503347 19 6 0 0.368978 -2.360568 -2.391276 20 8 0 1.079743 -3.349987 -2.311178 21 8 0 -0.384692 0.260559 -4.425776 22 1 0 -1.353098 -2.440757 -0.942438 23 1 0 -2.136614 -0.148399 -2.127306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396578 0.000000 3 C 2.394875 1.394405 0.000000 4 C 2.881274 2.492906 1.485390 0.000000 5 C 2.510220 2.908743 2.518612 1.525067 0.000000 6 C 1.396138 2.395871 2.715685 2.525999 1.498623 7 H 1.100478 2.172445 3.399212 3.974113 3.486934 8 H 2.172817 1.100667 2.174083 3.472477 4.007209 9 H 3.398975 2.176769 1.101893 2.205793 3.499353 10 H 3.863970 3.404591 2.153750 1.121285 2.185380 11 H 3.383617 2.932881 2.108555 1.127688 2.161591 12 H 3.032057 3.549178 3.298590 2.174057 1.125296 13 H 3.396666 3.814932 3.247582 2.174394 1.124063 14 H 2.166117 3.395714 3.812985 3.516287 2.207943 15 C 3.012377 2.664559 2.160657 2.745289 3.034657 16 C 2.709139 3.049654 2.939022 3.121143 2.668376 17 C 2.930567 3.435506 3.820987 4.357902 3.864580 18 O 3.245028 3.256476 3.718072 4.677087 4.607792 19 C 3.311784 2.798757 2.807683 3.890057 4.245241 20 O 4.153594 3.335483 3.323041 4.602512 5.226731 21 O 3.616118 4.391663 4.941677 5.384310 4.648619 22 H 3.873404 3.340321 2.391606 2.704100 3.309730 23 H 3.395040 3.900082 3.626598 3.363666 2.597823 6 7 8 9 10 6 C 0.000000 7 H 2.172770 0.000000 8 H 3.395574 2.512748 0.000000 9 H 3.799331 4.318917 2.524820 0.000000 10 H 3.344811 4.964076 4.316103 2.462072 0.000000 11 H 3.204901 4.396419 3.779151 2.637158 1.806595 12 H 2.128478 3.863762 4.595348 4.259289 2.863646 13 H 2.167455 4.322922 4.908557 4.096649 2.292972 14 H 1.102388 2.502267 4.306470 4.888492 4.240698 15 C 2.862894 3.840638 3.329527 2.538417 2.832241 16 C 2.124102 3.391887 3.862502 3.667167 3.376410 17 C 2.811928 3.142008 3.938064 4.495578 4.762784 18 O 3.630100 3.395634 3.391850 4.118243 5.077715 19 C 3.680857 3.823881 2.973421 2.937286 4.130837 20 O 4.741331 4.589186 3.144305 3.070401 4.790632 21 O 3.439850 3.515142 4.833455 5.676703 5.833693 22 H 3.590824 4.802807 4.004124 2.441075 2.362877 23 H 2.384986 4.087985 4.819070 4.383193 3.442951 11 12 13 14 15 11 H 0.000000 12 H 2.253757 0.000000 13 H 2.931492 1.800495 0.000000 14 H 4.146157 2.550008 2.537596 0.000000 15 C 3.815581 4.144851 3.134077 3.646594 0.000000 16 C 4.194873 3.726652 2.602290 2.554985 1.409706 17 C 5.353001 4.810993 3.950516 2.958937 2.330274 18 O 5.617475 5.592905 4.863880 4.051204 2.361333 19 C 4.827125 5.295775 4.516365 4.404243 1.489481 20 O 5.409831 6.239285 5.570361 5.532714 2.504432 21 O 6.335940 5.462507 4.673101 3.197252 3.535273 22 H 3.741214 4.390490 3.228993 4.407824 1.094731 23 H 4.417564 3.562927 2.101572 2.516118 2.231517 16 17 18 19 20 16 C 0.000000 17 C 1.488960 0.000000 18 O 2.359402 1.409222 0.000000 19 C 2.329050 2.278100 1.408839 0.000000 20 O 3.538227 3.405352 2.233603 1.220882 0.000000 21 O 2.502934 1.220382 2.234813 3.402575 4.433074 22 H 2.239296 3.341468 3.344045 2.251911 2.935791 23 H 1.092236 2.249768 3.352220 3.352814 4.541908 21 22 23 21 O 0.000000 22 H 4.513154 0.000000 23 H 2.918808 2.696797 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 0.797097 -0.606559 1.490390 2 6 0 0.868451 0.783099 1.371267 3 6 0 1.400542 1.317498 0.198381 4 6 0 2.470103 0.587166 -0.528970 5 6 0 2.310785 -0.928948 -0.485976 6 6 0 1.188755 -1.382558 0.397856 7 1 0 0.283676 -1.067280 2.347820 8 1 0 0.390210 1.432849 2.119985 9 1 0 1.302188 2.390825 -0.030664 10 1 0 2.540858 0.943010 -1.589936 11 1 0 3.444863 0.853445 -0.028354 12 1 0 3.259274 -1.391656 -0.095385 13 1 0 2.175160 -1.319848 -1.531117 14 1 0 1.002616 -2.469101 0.403761 15 6 0 -0.223821 0.639885 -1.054904 16 6 0 -0.306608 -0.765319 -0.978631 17 6 0 -1.540697 -1.087104 -0.210203 18 8 0 -2.116264 0.112126 0.255066 19 6 0 -1.365043 1.183502 -0.267093 20 8 0 -1.766782 2.303944 0.004510 21 8 0 -2.153814 -2.112055 0.040590 22 1 0 0.211645 1.220445 -1.874511 23 1 0 0.087009 -1.468782 -1.715643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629201 0.8634427 0.6544417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3211565029 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501943193263E-01 A.U. after 15 cycles Convg = 0.5320D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591096 -0.003035381 0.000199677 2 6 0.001878905 0.004417480 0.001315013 3 6 -0.003394995 -0.003813559 -0.007475097 4 6 0.000091410 0.005348419 0.002402004 5 6 0.002543343 -0.000201647 -0.000966352 6 6 -0.005656250 -0.001071702 0.004168898 7 1 0.000116035 -0.000066780 0.000173921 8 1 -0.000028351 0.000029666 0.000083897 9 1 0.002377410 0.000443875 0.000948607 10 1 -0.000024287 0.000100251 -0.000843125 11 1 -0.000976841 -0.001075913 0.000744811 12 1 0.000296206 -0.000342760 0.000259000 13 1 0.001225918 0.001346680 -0.000164639 14 1 -0.000199136 -0.000588738 -0.001076573 15 6 0.002068185 -0.004506681 0.003873843 16 6 0.001305180 0.003927537 0.000360667 17 6 -0.000896917 -0.001652377 -0.001220122 18 8 -0.001080845 -0.000503408 -0.000843100 19 6 -0.000187141 -0.000739797 -0.000302001 20 8 -0.000066520 -0.000267762 0.000098973 21 8 0.001547783 0.001659315 0.001157573 22 1 0.000102325 0.001171036 -0.000941376 23 1 -0.001632514 -0.000577754 -0.001954501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475097 RMS 0.002100278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055347 RMS 0.001312862 Search for a saddle point. Step number 38 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 38 Eigenvalues --- -0.61265 -0.00595 0.00736 0.00990 0.01267 Eigenvalues --- 0.01469 0.01970 0.02533 0.02607 0.03206 Eigenvalues --- 0.03589 0.03918 0.04163 0.04710 0.04989 Eigenvalues --- 0.05390 0.05582 0.05790 0.06540 0.06623 Eigenvalues --- 0.06937 0.07705 0.08346 0.08991 0.09234 Eigenvalues --- 0.10725 0.11129 0.11670 0.12379 0.12427 Eigenvalues --- 0.16063 0.16669 0.19324 0.20813 0.21625 Eigenvalues --- 0.23922 0.26199 0.27246 0.28240 0.30383 Eigenvalues --- 0.30511 0.31743 0.32541 0.32859 0.34442 Eigenvalues --- 0.34732 0.35273 0.35704 0.36044 0.36238 Eigenvalues --- 0.37508 0.39417 0.40161 0.46077 0.52453 Eigenvalues --- 0.56224 0.72867 0.76085 0.89088 1.17776 Eigenvalues --- 1.21090 1.23025 3.416711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57466 0.27900 -0.25874 -0.21577 -0.17278 R1 D24 D21 D26 D45 1 0.17161 0.15831 -0.15524 0.15018 0.14643 RFO step: Lambda0=1.309152230D-05 Lambda=-5.95388087D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03176348 RMS(Int)= 0.00052539 Iteration 2 RMS(Cart)= 0.00068145 RMS(Int)= 0.00013981 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63915 -0.00209 0.00000 -0.00433 -0.00421 2.63494 R2 2.63832 0.00209 0.00000 0.00360 0.00374 2.64205 R3 2.07960 -0.00006 0.00000 -0.00001 -0.00001 2.07959 R4 2.63504 0.00035 0.00000 0.00433 0.00431 2.63935 R5 2.07996 -0.00005 0.00000 -0.00084 -0.00084 2.07912 R6 2.80698 0.00365 0.00000 0.00867 0.00858 2.81557 R7 2.08228 0.00027 0.00000 -0.00002 -0.00002 2.08225 R8 4.51948 -0.00024 0.00000 -0.01769 -0.01769 4.50179 R9 2.88196 -0.00217 0.00000 -0.00407 -0.00419 2.87777 R10 2.11892 -0.00019 0.00000 -0.00170 -0.00170 2.11722 R11 2.13102 0.00001 0.00000 -0.00006 -0.00006 2.13096 R12 2.83199 -0.00464 0.00000 -0.02458 -0.02458 2.80740 R13 2.12650 -0.00010 0.00000 0.00057 0.00057 2.12707 R14 2.12417 -0.00128 0.00000 -0.00389 -0.00389 2.12028 R15 2.08321 0.00020 0.00000 0.00156 0.00156 2.08478 R16 2.66396 0.00351 0.00000 0.00372 0.00372 2.66767 R17 2.81471 0.00039 0.00000 0.00233 0.00233 2.81704 R18 2.06874 -0.00165 0.00000 -0.01667 -0.01667 2.05207 R19 2.81373 0.00026 0.00000 -0.00123 -0.00124 2.81249 R20 2.06403 0.00111 0.00000 0.00336 0.00336 2.06739 R21 2.66304 -0.00021 0.00000 0.00011 0.00012 2.66316 R22 2.30619 0.00005 0.00000 0.00008 0.00008 2.30627 R23 2.66232 0.00029 0.00000 -0.00080 -0.00079 2.66153 R24 2.30713 0.00018 0.00000 0.00001 0.00001 2.30715 A1 2.06234 0.00154 0.00000 0.00349 0.00347 2.06581 A2 2.10235 -0.00107 0.00000 0.00113 0.00116 2.10352 A3 2.10353 -0.00034 0.00000 -0.00415 -0.00414 2.09939 A4 2.06302 -0.00148 0.00000 -0.00710 -0.00730 2.05572 A5 2.10270 0.00086 0.00000 0.00003 0.00014 2.10284 A6 2.10800 0.00052 0.00000 0.00620 0.00629 2.11430 A7 2.09233 -0.00153 0.00000 -0.01668 -0.01707 2.07526 A8 2.11075 0.00055 0.00000 0.00353 0.00342 2.11417 A9 2.12210 -0.00095 0.00000 0.01862 0.01869 2.14079 A10 2.02797 0.00042 0.00000 0.00388 0.00394 2.03191 A11 1.48427 0.00270 0.00000 0.00373 0.00395 1.48822 A12 1.38472 0.00011 0.00000 0.00635 0.00621 1.39093 A13 1.98206 0.00078 0.00000 0.00034 -0.00041 1.98165 A14 1.93128 -0.00017 0.00000 -0.00003 0.00019 1.93147 A15 1.86390 -0.00025 0.00000 -0.00427 -0.00403 1.85987 A16 1.92704 -0.00069 0.00000 -0.00132 -0.00107 1.92597 A17 1.88865 0.00044 0.00000 0.00485 0.00505 1.89370 A18 1.86562 -0.00012 0.00000 0.00049 0.00038 1.86600 A19 1.97768 -0.00009 0.00000 -0.00347 -0.00409 1.97359 A20 1.90764 -0.00009 0.00000 -0.00454 -0.00429 1.90334 A21 1.90933 0.00075 0.00000 0.01616 0.01626 1.92559 A22 1.87748 0.00069 0.00000 0.01123 0.01140 1.88889 A23 1.93131 -0.00110 0.00000 -0.01524 -0.01497 1.91634 A24 1.85609 -0.00015 0.00000 -0.00438 -0.00443 1.85165 A25 2.09822 -0.00011 0.00000 0.01100 0.01060 2.10882 A26 2.09009 -0.00041 0.00000 -0.01219 -0.01232 2.07777 A27 2.01298 0.00040 0.00000 0.01232 0.01242 2.02540 A28 1.86522 -0.00084 0.00000 -0.00126 -0.00131 1.86391 A29 2.20495 0.00371 0.00000 -0.00193 -0.00193 2.20302 A30 2.10275 -0.00287 0.00000 -0.00178 -0.00178 2.10097 A31 1.86714 -0.00018 0.00000 0.00069 0.00063 1.86777 A32 2.19485 0.00112 0.00000 0.00888 0.00890 2.20375 A33 2.10336 -0.00107 0.00000 -0.00478 -0.00480 2.09855 A34 1.90181 0.00020 0.00000 0.00078 0.00074 1.90255 A35 2.35176 -0.00021 0.00000 0.00019 0.00020 2.35195 A36 2.02825 0.00004 0.00000 -0.00065 -0.00065 2.02761 A37 1.88283 0.00052 0.00000 0.00091 0.00089 1.88372 A38 1.90396 0.00039 0.00000 0.00020 0.00018 1.90414 A39 2.35284 -0.00041 0.00000 -0.00191 -0.00190 2.35094 A40 2.02639 0.00002 0.00000 0.00171 0.00172 2.02810 A41 1.12669 -0.00506 0.00000 -0.00493 -0.00493 1.12176 D1 -0.06490 0.00192 0.00000 0.00333 0.00334 -0.06156 D2 2.93049 0.00119 0.00000 -0.00277 -0.00267 2.92783 D3 -3.02247 0.00115 0.00000 0.00089 0.00075 -3.02172 D4 -0.02708 0.00042 0.00000 -0.00522 -0.00525 -0.03233 D5 0.60335 0.00038 0.00000 -0.01107 -0.01119 0.59217 D6 -2.98150 0.00016 0.00000 0.02046 0.02014 -2.96135 D7 -2.72239 0.00107 0.00000 -0.00805 -0.00803 -2.73042 D8 -0.02405 0.00085 0.00000 0.02349 0.02330 -0.00075 D9 -0.56313 -0.00138 0.00000 -0.02214 -0.02191 -0.58503 D10 2.93264 0.00036 0.00000 0.00753 0.00766 2.94030 D11 1.24625 0.00048 0.00000 -0.01606 -0.01610 1.23015 D12 2.72513 -0.00068 0.00000 -0.01547 -0.01532 2.70981 D13 -0.06229 0.00107 0.00000 0.01420 0.01425 -0.04804 D14 -1.74868 0.00118 0.00000 -0.00939 -0.00951 -1.75819 D15 0.62668 0.00087 0.00000 0.06157 0.06153 0.68821 D16 2.80522 0.00041 0.00000 0.06005 0.05994 2.86516 D17 -1.45365 0.00003 0.00000 0.05821 0.05821 -1.39545 D18 -2.85283 -0.00075 0.00000 0.03344 0.03349 -2.81934 D19 -0.67428 -0.00120 0.00000 0.03192 0.03189 -0.64239 D20 1.35003 -0.00158 0.00000 0.03008 0.03016 1.38019 D21 -1.53433 0.00072 0.00000 0.04178 0.04180 -1.49253 D22 0.64421 0.00026 0.00000 0.04026 0.04021 0.68442 D23 2.66852 -0.00012 0.00000 0.03842 0.03848 2.70700 D24 -0.15716 0.00352 0.00000 0.02980 0.02997 -0.12719 D25 1.97663 0.00321 0.00000 0.01747 0.01735 1.99399 D26 -2.24965 0.00293 0.00000 0.01928 0.01922 -2.23043 D27 -0.10348 0.00072 0.00000 -0.07018 -0.07020 -0.17368 D28 -2.19698 -0.00003 0.00000 -0.07900 -0.07900 -2.27597 D29 2.06044 -0.00022 0.00000 -0.08027 -0.08038 1.98006 D30 -2.28431 0.00090 0.00000 -0.06936 -0.06929 -2.35359 D31 1.90538 0.00015 0.00000 -0.07818 -0.07808 1.82730 D32 -0.12038 -0.00003 0.00000 -0.07945 -0.07947 -0.19985 D33 1.96264 0.00117 0.00000 -0.07204 -0.07208 1.89056 D34 -0.13085 0.00043 0.00000 -0.08086 -0.08088 -0.21174 D35 -2.15662 0.00024 0.00000 -0.08213 -0.08227 -2.23888 D36 -0.48950 -0.00088 0.00000 0.04931 0.04928 -0.44022 D37 3.07671 -0.00048 0.00000 0.02506 0.02485 3.10156 D38 1.62111 -0.00057 0.00000 0.04919 0.04919 1.67030 D39 -1.09587 -0.00017 0.00000 0.02495 0.02476 -1.07112 D40 -2.64138 -0.00095 0.00000 0.04225 0.04233 -2.59905 D41 0.92482 -0.00055 0.00000 0.01801 0.01789 0.94272 D42 0.05507 -0.00071 0.00000 -0.01757 -0.01756 0.03750 D43 2.68930 -0.00137 0.00000 -0.01001 -0.00997 2.67933 D44 -2.59366 0.00041 0.00000 -0.00682 -0.00683 -2.60049 D45 0.04058 -0.00026 0.00000 0.00074 0.00076 0.04134 D46 -0.00946 0.00024 0.00000 0.01287 0.01287 0.00341 D47 3.13537 -0.00020 0.00000 0.01312 0.01311 -3.13471 D48 2.67400 0.00140 0.00000 0.00282 0.00283 2.67683 D49 -0.46436 0.00096 0.00000 0.00307 0.00307 -0.46129 D50 -1.96192 0.00074 0.00000 -0.00900 -0.00899 -1.97091 D51 1.73285 0.00114 0.00000 0.00295 0.00295 1.73580 D52 -0.08370 0.00094 0.00000 0.01684 0.01684 -0.06686 D53 2.99740 0.00164 0.00000 0.02369 0.02368 3.02108 D54 -2.74991 0.00081 0.00000 0.00510 0.00514 -2.74477 D55 0.33118 0.00151 0.00000 0.01195 0.01198 0.34316 D56 0.07753 -0.00075 0.00000 -0.00868 -0.00868 0.06885 D57 -3.01619 -0.00129 0.00000 -0.01412 -0.01411 -3.03030 D58 -0.04310 0.00035 0.00000 -0.00225 -0.00226 -0.04536 D59 3.09594 0.00069 0.00000 -0.00245 -0.00246 3.09348 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.135357 0.001800 NO RMS Displacement 0.031757 0.001200 NO Predicted change in Energy=-5.800630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004665 0.638846 -1.091895 2 6 0 1.383594 -0.562791 -0.494657 3 6 0 0.403023 -1.290514 0.183302 4 6 0 -0.679962 -0.552782 0.892383 5 6 0 -1.184631 0.666019 0.131528 6 6 0 -0.342809 1.008587 -1.043645 7 1 0 1.709415 1.192005 -1.730946 8 1 0 2.381464 -0.987687 -0.679602 9 1 0 0.587176 -2.326056 0.511759 10 1 0 -1.531010 -1.239049 1.137367 11 1 0 -0.244412 -0.207104 1.873409 12 1 0 -1.198372 1.552430 0.825110 13 1 0 -2.246792 0.509721 -0.194473 14 1 0 -0.686518 1.861064 -1.653754 15 6 0 -0.743098 -1.784469 -1.563341 16 6 0 -1.139226 -0.593743 -2.209926 17 6 0 -0.334680 -0.487206 -3.457488 18 8 0 0.586282 -1.552998 -3.502159 19 6 0 0.344191 -2.382121 -2.389687 20 8 0 1.029807 -3.389050 -2.308481 21 8 0 -0.338421 0.261754 -4.421066 22 1 0 -1.370166 -2.415963 -0.941085 23 1 0 -2.123042 -0.119440 -2.146623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394350 0.000000 3 C 2.389672 1.396685 0.000000 4 C 2.862744 2.486412 1.489933 0.000000 5 C 2.508091 2.915109 2.520188 1.522848 0.000000 6 C 1.398114 2.398141 2.710633 2.509930 1.485614 7 H 1.100474 2.171146 3.396160 3.954144 3.481518 8 H 2.170523 1.100221 2.179573 3.468805 4.013690 9 H 3.396564 2.180884 1.101881 2.212468 3.498055 10 H 3.863386 3.408188 2.157168 1.120385 2.181966 11 H 3.326989 2.895626 2.109363 1.127657 2.163448 12 H 3.059888 3.589218 3.325464 2.169145 1.125597 13 H 3.375502 3.797379 3.225690 2.182916 1.122003 14 H 2.160926 3.391746 3.807140 3.508491 2.205330 15 C 3.024796 2.675332 2.146706 2.748021 3.012046 16 C 2.713952 3.050856 2.931137 3.136386 2.659223 17 C 2.942426 3.425864 3.800640 4.364046 3.864373 18 O 3.284600 3.265162 3.699338 4.681431 4.611274 19 C 3.353615 2.825148 2.795593 3.894529 4.240870 20 O 4.207691 3.376813 3.317483 4.605785 5.225032 21 O 3.609634 4.365993 4.915229 5.386358 4.648184 22 H 3.872264 3.349140 2.382243 2.703595 3.268567 23 H 3.386739 3.901544 3.630560 3.392022 2.586026 6 7 8 9 10 6 C 0.000000 7 H 2.172014 0.000000 8 H 3.396955 2.511579 0.000000 9 H 3.795260 4.320404 2.535752 0.000000 10 H 3.349703 4.963628 4.321113 2.461642 0.000000 11 H 3.161771 4.332011 3.744649 2.652468 1.806102 12 H 2.126029 3.888258 4.640213 4.281241 2.828517 13 H 2.143621 4.298585 4.888592 4.070844 2.311783 14 H 1.103216 2.488793 4.298472 4.883002 4.256081 15 C 2.869055 3.860350 3.343463 2.523685 2.865679 16 C 2.135872 3.396037 3.859060 3.659090 3.431368 17 C 2.839736 3.158959 3.917215 4.470583 4.807200 18 O 3.670043 3.454514 3.392504 4.087683 5.109471 19 C 3.712237 3.882287 3.003219 2.912143 4.154889 20 O 4.777352 4.667063 3.201058 3.046249 4.801475 21 O 3.459010 3.506529 4.791392 5.646791 5.879699 22 H 3.576803 4.808859 4.022819 2.439268 2.393942 23 H 2.378704 4.071904 4.816283 4.391062 3.519747 11 12 13 14 15 11 H 0.000000 12 H 2.259410 0.000000 13 H 2.966395 1.796099 0.000000 14 H 4.112622 2.549905 2.527862 0.000000 15 C 3.814187 4.128785 3.065649 3.647093 0.000000 16 C 4.198072 3.717660 2.550762 2.557410 1.411672 17 C 5.339014 4.821485 3.911177 2.981881 2.331843 18 O 5.603411 5.617288 4.818911 4.085638 2.362169 19 C 4.821944 5.309907 4.460371 4.428157 1.490715 20 O 5.407090 6.261182 5.514123 5.562206 2.504617 21 O 6.312613 5.470623 4.644078 3.215117 3.537991 22 H 3.750701 4.347079 3.144126 4.389559 1.085911 23 H 4.438197 3.532896 2.054762 2.495780 2.239818 16 17 18 19 20 16 C 0.000000 17 C 1.488306 0.000000 18 O 2.359536 1.409284 0.000000 19 C 2.330480 2.278545 1.408419 0.000000 20 O 3.539514 3.406280 2.234427 1.220889 0.000000 21 O 2.502459 1.220425 2.234455 3.403312 4.434347 22 H 2.232438 3.335359 3.336390 2.244686 2.928574 23 H 1.094013 2.247634 3.351567 3.356493 4.544998 21 22 23 21 O 0.000000 22 H 4.510536 0.000000 23 H 2.916037 2.700770 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 0.833839 -0.636560 1.478699 2 6 0 0.863317 0.754917 1.394240 3 6 0 1.364529 1.325552 0.222109 4 6 0 2.464283 0.630519 -0.504094 5 6 0 2.312376 -0.884476 -0.532019 6 6 0 1.234673 -1.378280 0.363393 7 1 0 0.346599 -1.134596 2.330520 8 1 0 0.373353 1.371230 2.162733 9 1 0 1.243087 2.400934 0.014870 10 1 0 2.565521 1.031197 -1.545474 11 1 0 3.419145 0.884439 0.039390 12 1 0 3.281858 -1.356984 -0.209824 13 1 0 2.127266 -1.238394 -1.580526 14 1 0 1.055869 -2.466846 0.351597 15 6 0 -0.229893 0.647182 -1.045162 16 6 0 -0.305713 -0.761005 -0.981275 17 6 0 -1.532584 -1.096480 -0.208425 18 8 0 -2.124395 0.096116 0.253695 19 6 0 -1.384334 1.176543 -0.264603 20 8 0 -1.801210 2.292668 0.001947 21 8 0 -2.127561 -2.129352 0.053518 22 1 0 0.199921 1.230643 -1.853887 23 1 0 0.089746 -1.464548 -1.719857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620045 0.8609407 0.6531915 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1722797835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501521865672E-01 A.U. after 15 cycles Convg = 0.2910D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148640 -0.001164124 -0.000505707 2 6 0.000942699 0.002824891 0.000904384 3 6 -0.004569566 -0.002131030 -0.005840755 4 6 0.000895540 0.001369087 0.002208763 5 6 -0.000402909 0.000297124 0.005193268 6 6 0.001748424 0.000324110 -0.005570439 7 1 0.000238492 -0.000051458 0.000136138 8 1 0.000005385 -0.000283909 0.000413892 9 1 0.002212243 0.000735883 0.000868750 10 1 -0.000391111 -0.000262995 -0.000824420 11 1 -0.001090699 -0.000725604 0.000611794 12 1 0.000502957 0.000078021 0.000356930 13 1 -0.001257723 0.000033208 0.001609955 14 1 -0.000580448 -0.000306903 -0.000273092 15 6 0.005468960 0.000092619 0.000090002 16 6 0.001609034 0.004629943 0.000946917 17 6 -0.000732568 -0.001519024 -0.000828299 18 8 -0.000883293 -0.000694343 -0.000788889 19 6 -0.000346487 -0.000155518 -0.000058055 20 8 -0.000074082 0.000026637 0.000035674 21 8 0.001368412 0.001423523 0.001002172 22 1 -0.003748319 -0.002516764 0.002595486 23 1 -0.000766302 -0.002023374 -0.002284470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840755 RMS 0.001928976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008849212 RMS 0.001522035 Search for a saddle point. Step number 39 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 Eigenvalues --- -0.61217 -0.00066 0.00771 0.01008 0.01268 Eigenvalues --- 0.01469 0.01974 0.02532 0.02606 0.03207 Eigenvalues --- 0.03583 0.03920 0.04163 0.04709 0.04980 Eigenvalues --- 0.05389 0.05592 0.05787 0.06546 0.06657 Eigenvalues --- 0.06956 0.07723 0.08355 0.08986 0.09259 Eigenvalues --- 0.10783 0.11158 0.11683 0.12393 0.12428 Eigenvalues --- 0.16068 0.16746 0.19391 0.20811 0.21621 Eigenvalues --- 0.23932 0.26212 0.27350 0.28243 0.30411 Eigenvalues --- 0.30530 0.31774 0.32560 0.32868 0.34479 Eigenvalues --- 0.34738 0.35282 0.35719 0.36059 0.36240 Eigenvalues --- 0.37528 0.39564 0.40165 0.46081 0.52448 Eigenvalues --- 0.56208 0.72902 0.76100 0.89164 1.17781 Eigenvalues --- 1.21090 1.23026 3.422571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57483 0.28056 -0.25891 -0.21551 -0.17317 R1 D21 D24 D26 D45 1 0.17192 -0.15853 0.15727 0.15005 0.14606 RFO step: Lambda0=4.584919094D-05 Lambda=-1.60169539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.02632302 RMS(Int)= 0.00050194 Iteration 2 RMS(Cart)= 0.00060783 RMS(Int)= 0.00010992 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00020 0.00000 -0.00153 -0.00140 2.63354 R2 2.64205 0.00088 0.00000 0.00217 0.00224 2.64430 R3 2.07959 0.00005 0.00000 -0.00020 -0.00020 2.07939 R4 2.63935 0.00075 0.00000 -0.00194 -0.00189 2.63746 R5 2.07912 0.00004 0.00000 0.00008 0.00008 2.07920 R6 2.81557 0.00169 0.00000 0.00167 0.00159 2.81716 R7 2.08225 -0.00006 0.00000 0.00009 0.00009 2.08235 R8 4.50179 -0.00140 0.00000 0.02053 0.02053 4.52232 R9 2.87777 -0.00107 0.00000 -0.00011 -0.00024 2.87752 R10 2.11722 0.00028 0.00000 0.00110 0.00110 2.11832 R11 2.13096 -0.00011 0.00000 -0.00051 -0.00051 2.13045 R12 2.80740 0.00546 0.00000 -0.00506 -0.00509 2.80231 R13 2.12707 0.00028 0.00000 0.00081 0.00081 2.12788 R14 2.12028 0.00072 0.00000 -0.00099 -0.00099 2.11929 R15 2.08478 0.00009 0.00000 0.00088 0.00088 2.08566 R16 2.66767 0.00249 0.00000 0.00067 0.00067 2.66835 R17 2.81704 0.00013 0.00000 -0.00225 -0.00225 2.81479 R18 2.05207 0.00537 0.00000 -0.00469 -0.00469 2.04739 R19 2.81249 0.00008 0.00000 0.00204 0.00205 2.81454 R20 2.06739 -0.00032 0.00000 0.00161 0.00161 2.06899 R21 2.66316 -0.00040 0.00000 -0.00121 -0.00121 2.66195 R22 2.30627 0.00008 0.00000 0.00001 0.00001 2.30628 R23 2.66153 0.00001 0.00000 0.00116 0.00116 2.66268 R24 2.30715 -0.00006 0.00000 0.00003 0.00003 2.30718 A1 2.06581 0.00070 0.00000 -0.00042 -0.00052 2.06529 A2 2.10352 -0.00063 0.00000 0.00106 0.00111 2.10463 A3 2.09939 0.00005 0.00000 -0.00036 -0.00032 2.09908 A4 2.05572 0.00005 0.00000 0.00206 0.00192 2.05765 A5 2.10284 0.00048 0.00000 -0.00040 -0.00034 2.10249 A6 2.11430 -0.00060 0.00000 -0.00046 -0.00042 2.11388 A7 2.07526 -0.00055 0.00000 0.00956 0.00920 2.08446 A8 2.11417 0.00032 0.00000 -0.00146 -0.00142 2.11275 A9 2.14079 -0.00261 0.00000 -0.00214 -0.00208 2.13871 A10 2.03191 -0.00037 0.00000 -0.00074 -0.00066 2.03125 A11 1.48822 0.00383 0.00000 -0.02397 -0.02388 1.46434 A12 1.39093 0.00033 0.00000 0.00588 0.00588 1.39681 A13 1.98165 0.00081 0.00000 0.00433 0.00368 1.98533 A14 1.93147 0.00027 0.00000 -0.00366 -0.00343 1.92804 A15 1.85987 -0.00058 0.00000 0.00580 0.00594 1.86581 A16 1.92597 -0.00077 0.00000 -0.00564 -0.00544 1.92053 A17 1.89370 0.00027 0.00000 0.00229 0.00243 1.89613 A18 1.86600 -0.00003 0.00000 -0.00299 -0.00307 1.86292 A19 1.97359 -0.00053 0.00000 0.00291 0.00233 1.97592 A20 1.90334 0.00039 0.00000 -0.00250 -0.00235 1.90099 A21 1.92559 -0.00105 0.00000 0.00401 0.00419 1.92978 A22 1.88889 0.00072 0.00000 -0.00344 -0.00325 1.88564 A23 1.91634 0.00074 0.00000 -0.00284 -0.00268 1.91366 A24 1.85165 -0.00022 0.00000 0.00163 0.00155 1.85320 A25 2.10882 -0.00135 0.00000 -0.00466 -0.00499 2.10384 A26 2.07777 0.00081 0.00000 -0.00637 -0.00629 2.07148 A27 2.02540 0.00032 0.00000 0.00415 0.00422 2.02962 A28 1.86391 -0.00113 0.00000 0.00158 0.00158 1.86549 A29 2.20302 0.00360 0.00000 -0.00114 -0.00116 2.20186 A30 2.10097 -0.00231 0.00000 0.00330 0.00330 2.10427 A31 1.86777 0.00016 0.00000 -0.00164 -0.00165 1.86612 A32 2.20375 0.00039 0.00000 -0.00095 -0.00099 2.20276 A33 2.09855 -0.00092 0.00000 -0.00298 -0.00301 2.09554 A34 1.90255 0.00012 0.00000 0.00032 0.00032 1.90287 A35 2.35195 -0.00017 0.00000 -0.00096 -0.00096 2.35099 A36 2.02761 0.00007 0.00000 0.00075 0.00075 2.02836 A37 1.88372 0.00013 0.00000 0.00044 0.00043 1.88415 A38 1.90414 0.00077 0.00000 -0.00043 -0.00044 1.90370 A39 2.35094 -0.00045 0.00000 0.00102 0.00102 2.35196 A40 2.02810 -0.00032 0.00000 -0.00059 -0.00059 2.02752 A41 1.12176 -0.00885 0.00000 0.00650 0.00650 1.12826 D1 -0.06156 0.00143 0.00000 0.00826 0.00827 -0.05329 D2 2.92783 0.00086 0.00000 0.01695 0.01701 2.94484 D3 -3.02172 0.00064 0.00000 0.00662 0.00658 -3.01514 D4 -0.03233 0.00008 0.00000 0.01531 0.01532 -0.01701 D5 0.59217 0.00006 0.00000 0.00943 0.00931 0.60148 D6 -2.96135 -0.00046 0.00000 -0.00859 -0.00861 -2.96996 D7 -2.73042 0.00077 0.00000 0.01122 0.01115 -2.71927 D8 -0.00075 0.00025 0.00000 -0.00680 -0.00677 -0.00752 D9 -0.58503 -0.00191 0.00000 0.01414 0.01426 -0.57077 D10 2.94030 -0.00005 0.00000 -0.00764 -0.00757 2.93273 D11 1.23015 0.00109 0.00000 -0.01319 -0.01318 1.21697 D12 2.70981 -0.00144 0.00000 0.00538 0.00546 2.71527 D13 -0.04804 0.00042 0.00000 -0.01641 -0.01637 -0.06441 D14 -1.75819 0.00156 0.00000 -0.02195 -0.02199 -1.78018 D15 0.68821 0.00043 0.00000 -0.05477 -0.05480 0.63341 D16 2.86516 0.00023 0.00000 -0.06187 -0.06194 2.80322 D17 -1.39545 0.00000 0.00000 -0.06402 -0.06402 -1.45946 D18 -2.81934 -0.00119 0.00000 -0.03429 -0.03426 -2.85360 D19 -0.64239 -0.00139 0.00000 -0.04139 -0.04140 -0.68379 D20 1.38019 -0.00162 0.00000 -0.04354 -0.04348 1.33671 D21 -1.49253 0.00130 0.00000 -0.04022 -0.04021 -1.53274 D22 0.68442 0.00110 0.00000 -0.04732 -0.04735 0.63707 D23 2.70700 0.00087 0.00000 -0.04947 -0.04943 2.65758 D24 -0.12719 0.00293 0.00000 0.00288 0.00294 -0.12425 D25 1.99399 0.00417 0.00000 -0.00286 -0.00292 1.99106 D26 -2.23043 0.00277 0.00000 0.00124 0.00124 -2.22918 D27 -0.17368 0.00129 0.00000 0.06782 0.06786 -0.10582 D28 -2.27597 0.00045 0.00000 0.07202 0.07209 -2.20388 D29 1.98006 0.00108 0.00000 0.06924 0.06922 2.04929 D30 -2.35359 0.00093 0.00000 0.07385 0.07392 -2.27967 D31 1.82730 0.00009 0.00000 0.07806 0.07815 1.90545 D32 -0.19985 0.00072 0.00000 0.07528 0.07528 -0.12457 D33 1.89056 0.00125 0.00000 0.07929 0.07926 1.96982 D34 -0.21174 0.00041 0.00000 0.08349 0.08349 -0.12824 D35 -2.23888 0.00104 0.00000 0.08071 0.08062 -2.15826 D36 -0.44022 -0.00138 0.00000 -0.04922 -0.04921 -0.48943 D37 3.10156 -0.00100 0.00000 -0.02942 -0.02940 3.07215 D38 1.67030 -0.00072 0.00000 -0.05290 -0.05294 1.61735 D39 -1.07112 -0.00034 0.00000 -0.03309 -0.03313 -1.10425 D40 -2.59905 -0.00019 0.00000 -0.05439 -0.05432 -2.65338 D41 0.94272 0.00019 0.00000 -0.03459 -0.03452 0.90820 D42 0.03750 -0.00050 0.00000 0.00323 0.00323 0.04073 D43 2.67933 -0.00155 0.00000 -0.00907 -0.00907 2.67026 D44 -2.60049 0.00015 0.00000 -0.00546 -0.00545 -2.60594 D45 0.04134 -0.00090 0.00000 -0.01775 -0.01775 0.02359 D46 0.00341 0.00011 0.00000 -0.00645 -0.00645 -0.00303 D47 -3.13471 -0.00040 0.00000 -0.00743 -0.00743 3.14104 D48 2.67683 0.00153 0.00000 0.00012 0.00014 2.67697 D49 -0.46129 0.00102 0.00000 -0.00086 -0.00085 -0.46214 D50 -1.97091 -0.00033 0.00000 0.01520 0.01520 -1.95571 D51 1.73580 -0.00023 0.00000 0.00613 0.00613 1.74192 D52 -0.06686 0.00072 0.00000 0.00095 0.00095 -0.06590 D53 3.02108 0.00115 0.00000 0.00375 0.00375 3.02483 D54 -2.74477 0.00127 0.00000 0.01169 0.01168 -2.73309 D55 0.34316 0.00170 0.00000 0.01449 0.01448 0.35764 D56 0.06885 -0.00065 0.00000 -0.00494 -0.00494 0.06390 D57 -3.03030 -0.00098 0.00000 -0.00710 -0.00710 -3.03740 D58 -0.04536 0.00034 0.00000 0.00699 0.00699 -0.03838 D59 3.09348 0.00075 0.00000 0.00777 0.00777 3.10125 Item Value Threshold Converged? Maximum Force 0.008849 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.133783 0.001800 NO RMS Displacement 0.026282 0.001200 NO Predicted change in Energy=-4.739359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005289 0.639194 -1.098819 2 6 0 1.392067 -0.551292 -0.486209 3 6 0 0.417196 -1.282015 0.194676 4 6 0 -0.693431 -0.561134 0.879697 5 6 0 -1.172886 0.676972 0.134115 6 6 0 -0.345598 1.001220 -1.053114 7 1 0 1.705388 1.189424 -1.745282 8 1 0 2.397967 -0.964107 -0.654524 9 1 0 0.610322 -2.314260 0.528477 10 1 0 -1.554291 -1.254358 1.066573 11 1 0 -0.305414 -0.245595 1.890083 12 1 0 -1.140786 1.559280 0.832995 13 1 0 -2.245031 0.560981 -0.173732 14 1 0 -0.687901 1.849631 -1.670482 15 6 0 -0.739153 -1.792758 -1.560942 16 6 0 -1.140038 -0.598804 -2.199373 17 6 0 -0.344950 -0.490106 -3.454085 18 8 0 0.572590 -1.557458 -3.510234 19 6 0 0.342535 -2.387109 -2.394833 20 8 0 1.033263 -3.390971 -2.318887 21 8 0 -0.354006 0.264111 -4.413526 22 1 0 -1.359417 -2.421406 -0.933333 23 1 0 -2.127235 -0.129986 -2.133213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393610 0.000000 3 C 2.389566 1.395684 0.000000 4 C 2.870707 2.493010 1.490777 0.000000 5 C 2.503198 2.910743 2.523818 1.522720 0.000000 6 C 1.399302 2.398157 2.711456 2.509520 1.482921 7 H 1.100367 2.171066 3.395716 3.963496 3.475515 8 H 2.169683 1.100264 2.178454 3.474617 4.008252 9 H 3.395141 2.179167 1.101930 2.212822 3.504686 10 H 3.850443 3.403889 2.155859 1.120965 2.178298 11 H 3.381468 2.936265 2.114412 1.127387 2.164962 12 H 3.030528 3.551079 3.302684 2.167594 1.126025 13 H 3.380308 3.816186 3.258805 2.185478 1.121480 14 H 2.158437 3.390163 3.808840 3.509306 2.206108 15 C 3.028370 2.690425 2.163376 2.734174 3.026699 16 C 2.710403 3.057572 2.936533 3.111519 2.659671 17 C 2.940364 3.439370 3.810701 4.348350 3.862995 18 O 3.290506 3.290690 3.718383 4.676213 4.617428 19 C 3.358185 2.848611 2.816445 3.889725 4.252138 20 O 4.210888 3.398709 3.338447 4.606559 5.237602 21 O 3.602173 4.374640 4.921461 5.367909 4.639187 22 H 3.871239 3.356771 2.393108 2.681646 3.282405 23 H 3.387376 3.908403 3.635982 3.364418 2.588965 6 7 8 9 10 6 C 0.000000 7 H 2.172801 0.000000 8 H 3.398313 2.511397 0.000000 9 H 3.795737 4.317980 2.533393 0.000000 10 H 3.322896 4.950163 4.320505 2.469512 0.000000 11 H 3.196649 4.395280 3.781475 2.640439 1.804291 12 H 2.121594 3.858111 4.593797 4.261857 2.853438 13 H 2.138917 4.297735 4.910650 4.112560 2.304546 14 H 1.103684 2.483809 4.297892 4.884547 4.228102 15 C 2.866894 3.860463 3.368944 2.541401 2.803241 16 C 2.122527 3.391226 3.877820 3.667112 3.356748 17 C 2.826432 3.153525 3.947887 4.483400 4.741617 18 O 3.664333 3.455958 3.440806 4.109180 5.055952 19 C 3.708708 3.882123 3.046049 2.936453 4.106385 20 O 4.774388 4.664847 3.243793 3.073380 4.766748 21 O 3.440315 3.495258 4.817880 5.656970 5.811877 22 H 3.571630 4.805246 4.039726 2.455247 2.323703 23 H 2.370753 4.071896 4.833191 4.398848 3.439638 11 12 13 14 15 11 H 0.000000 12 H 2.252300 0.000000 13 H 2.944827 1.797069 0.000000 14 H 4.148962 2.560626 2.515061 0.000000 15 C 3.806759 4.138648 3.119632 3.644396 0.000000 16 C 4.188676 3.721906 2.582505 2.545386 1.412030 17 C 5.349904 4.817925 3.933930 2.961964 2.331584 18 O 5.626304 5.613676 4.853763 4.072073 2.361308 19 C 4.833883 5.309718 4.507774 4.420007 1.489522 20 O 5.422257 6.258262 5.564784 5.553985 2.504042 21 O 6.324369 5.460995 4.651877 3.185852 3.537835 22 H 3.717089 4.360456 3.202489 4.385896 1.083430 23 H 4.418066 3.553181 2.081076 2.490921 2.240329 16 17 18 19 20 16 C 0.000000 17 C 1.489390 0.000000 18 O 2.360184 1.408642 0.000000 19 C 2.331151 2.278875 1.409031 0.000000 20 O 3.540299 3.406342 2.234569 1.220906 0.000000 21 O 2.502987 1.220431 2.234419 3.404301 4.435274 22 H 2.229992 3.333654 3.334588 2.243613 2.929971 23 H 1.094863 2.247427 3.350062 3.356012 4.545024 21 22 23 21 O 0.000000 22 H 4.509390 0.000000 23 H 2.915387 2.698122 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 0.835294 -0.633368 1.479350 2 6 0 0.877645 0.757498 1.402878 3 6 0 1.373575 1.332253 0.231706 4 6 0 2.448594 0.633543 -0.528923 5 6 0 2.318020 -0.883551 -0.521882 6 6 0 1.229326 -1.372399 0.358361 7 1 0 0.345440 -1.132759 2.328737 8 1 0 0.407308 1.373682 2.183698 9 1 0 1.253116 2.409194 0.031860 10 1 0 2.490872 1.010531 -1.583748 11 1 0 3.427531 0.913208 -0.044702 12 1 0 3.285967 -1.331628 -0.160996 13 1 0 2.163507 -1.270552 -1.563071 14 1 0 1.045086 -2.460562 0.349661 15 6 0 -0.236598 0.653485 -1.043760 16 6 0 -0.298902 -0.755696 -0.979292 17 6 0 -1.526173 -1.100558 -0.209125 18 8 0 -2.130053 0.086989 0.248402 19 6 0 -1.394323 1.173831 -0.264280 20 8 0 -1.817709 2.286403 0.006903 21 8 0 -2.110724 -2.138924 0.054595 22 1 0 0.193506 1.238192 -1.848091 23 1 0 0.096805 -1.455282 -1.722744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2595868 0.8601678 0.6529389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0290785981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504892179968E-01 A.U. after 13 cycles Convg = 0.9130D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569806 -0.000830616 -0.000751101 2 6 0.000949256 0.002458761 0.001703412 3 6 -0.005998302 -0.001987249 -0.006243650 4 6 0.000963999 0.000546047 0.002303671 5 6 -0.000894073 0.000633452 0.006280008 6 6 0.004055702 0.001083942 -0.007308946 7 1 0.000317363 -0.000033840 0.000137028 8 1 -0.000109806 -0.000488453 0.000153811 9 1 0.001957793 0.000888920 0.000881054 10 1 -0.000146867 -0.000487082 -0.000448383 11 1 -0.000667848 -0.000624830 0.000227003 12 1 0.000186030 0.000133969 0.000315574 13 1 -0.001524732 -0.000421219 0.001700390 14 1 -0.000964429 -0.000410805 -0.000089469 15 6 0.006405181 0.001828976 -0.000520529 16 6 0.001330030 0.004321678 0.000524065 17 6 -0.000671731 -0.001463775 -0.000747915 18 8 -0.000679906 -0.000662909 -0.000668254 19 6 -0.000255434 -0.000047731 0.000061444 20 8 -0.000192491 0.000109861 -0.000049380 21 8 0.001284467 0.001337133 0.000939612 22 1 -0.004272072 -0.003644273 0.003553523 23 1 -0.000502325 -0.002239958 -0.001952969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007308946 RMS 0.002251898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009734277 RMS 0.001676542 Search for a saddle point. Step number 40 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 36 37 38 39 40 Eigenvalues --- -0.61153 -0.00419 0.00251 0.00895 0.01197 Eigenvalues --- 0.01479 0.01837 0.02572 0.02637 0.03208 Eigenvalues --- 0.03595 0.03900 0.04171 0.04699 0.04986 Eigenvalues --- 0.05396 0.05562 0.05791 0.06515 0.06855 Eigenvalues --- 0.07317 0.07661 0.08370 0.08990 0.09390 Eigenvalues --- 0.10781 0.11146 0.11687 0.12394 0.12491 Eigenvalues --- 0.16070 0.16784 0.19474 0.20822 0.21628 Eigenvalues --- 0.23888 0.26270 0.28043 0.28258 0.30446 Eigenvalues --- 0.30627 0.31947 0.32672 0.32942 0.34552 Eigenvalues --- 0.34753 0.35305 0.35752 0.36189 0.36359 Eigenvalues --- 0.37530 0.40139 0.40549 0.46086 0.52493 Eigenvalues --- 0.56229 0.72917 0.76094 0.89077 1.17803 Eigenvalues --- 1.21092 1.23038 3.430341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.57420 0.28060 -0.25947 -0.21686 -0.17319 R1 D21 D24 D45 A29 1 0.17243 -0.15815 0.14968 0.14874 0.14595 RFO step: Lambda0=5.235344058D-05 Lambda=-5.36360762D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03881298 RMS(Int)= 0.00088001 Iteration 2 RMS(Cart)= 0.00166953 RMS(Int)= 0.00012245 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00012245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00025 0.00000 0.00532 0.00536 2.63890 R2 2.64430 0.00030 0.00000 -0.00521 -0.00517 2.63913 R3 2.07939 0.00010 0.00000 0.00002 0.00002 2.07941 R4 2.63746 0.00070 0.00000 -0.00451 -0.00450 2.63296 R5 2.07920 0.00006 0.00000 0.00043 0.00043 2.07962 R6 2.81716 0.00064 0.00000 -0.00774 -0.00778 2.80938 R7 2.08235 -0.00022 0.00000 -0.00069 -0.00069 2.08166 R8 4.52232 -0.00213 0.00000 0.00725 0.00725 4.52957 R9 2.87752 -0.00054 0.00000 0.00260 0.00256 2.88008 R10 2.11832 0.00034 0.00000 0.00118 0.00118 2.11950 R11 2.13045 -0.00020 0.00000 -0.00148 -0.00148 2.12897 R12 2.80231 0.00748 0.00000 0.01889 0.01889 2.82121 R13 2.12788 0.00031 0.00000 -0.00063 -0.00063 2.12725 R14 2.11929 0.00103 0.00000 0.00198 0.00198 2.12127 R15 2.08566 0.00003 0.00000 -0.00151 -0.00151 2.08415 R16 2.66835 0.00204 0.00000 -0.00503 -0.00503 2.66332 R17 2.81479 0.00008 0.00000 -0.00731 -0.00726 2.80753 R18 2.04739 0.00709 0.00000 0.01235 0.01235 2.05973 R19 2.81454 0.00006 0.00000 0.00270 0.00265 2.81719 R20 2.06899 -0.00062 0.00000 -0.00284 -0.00284 2.06615 R21 2.66195 -0.00038 0.00000 -0.00053 -0.00056 2.66138 R22 2.30628 0.00008 0.00000 -0.00009 -0.00009 2.30619 R23 2.66268 -0.00004 0.00000 0.00210 0.00213 2.66481 R24 2.30718 -0.00020 0.00000 -0.00042 -0.00042 2.30675 A1 2.06529 0.00035 0.00000 -0.00297 -0.00300 2.06229 A2 2.10463 -0.00048 0.00000 0.00179 0.00177 2.10639 A3 2.09908 0.00024 0.00000 0.00245 0.00246 2.10153 A4 2.05765 0.00054 0.00000 0.00930 0.00924 2.06688 A5 2.10249 0.00027 0.00000 -0.01151 -0.01152 2.09097 A6 2.11388 -0.00089 0.00000 0.00368 0.00368 2.11756 A7 2.08446 -0.00039 0.00000 0.00073 0.00073 2.08519 A8 2.11275 0.00027 0.00000 -0.00138 -0.00158 2.11117 A9 2.13871 -0.00275 0.00000 0.00967 0.00921 2.14792 A10 2.03125 -0.00049 0.00000 0.00449 0.00463 2.03588 A11 1.46434 0.00423 0.00000 -0.04805 -0.04801 1.41633 A12 1.39681 0.00015 0.00000 0.02915 0.02921 1.42602 A13 1.98533 0.00072 0.00000 -0.00362 -0.00364 1.98169 A14 1.92804 0.00009 0.00000 -0.00438 -0.00439 1.92365 A15 1.86581 -0.00069 0.00000 -0.00184 -0.00182 1.86399 A16 1.92053 -0.00042 0.00000 0.00397 0.00401 1.92454 A17 1.89613 0.00027 0.00000 0.00929 0.00924 1.90536 A18 1.86292 -0.00001 0.00000 -0.00332 -0.00336 1.85956 A19 1.97592 -0.00064 0.00000 0.00648 0.00647 1.98239 A20 1.90099 0.00062 0.00000 0.00049 0.00044 1.90143 A21 1.92978 -0.00147 0.00000 -0.00611 -0.00605 1.92374 A22 1.88564 0.00065 0.00000 -0.00262 -0.00263 1.88302 A23 1.91366 0.00114 0.00000 -0.00151 -0.00149 1.91217 A24 1.85320 -0.00023 0.00000 0.00318 0.00318 1.85638 A25 2.10384 -0.00162 0.00000 -0.00194 -0.00203 2.10181 A26 2.07148 0.00136 0.00000 0.01444 0.01443 2.08591 A27 2.02962 0.00007 0.00000 -0.00379 -0.00393 2.02569 A28 1.86549 -0.00113 0.00000 0.00571 0.00555 1.87104 A29 2.20186 0.00324 0.00000 -0.02515 -0.02530 2.17656 A30 2.10427 -0.00196 0.00000 0.02773 0.02794 2.13220 A31 1.86612 0.00026 0.00000 -0.00130 -0.00167 1.86444 A32 2.20276 0.00002 0.00000 -0.01608 -0.01596 2.18680 A33 2.09554 -0.00063 0.00000 0.00660 0.00652 2.10207 A34 1.90287 0.00008 0.00000 -0.00008 -0.00048 1.90238 A35 2.35099 -0.00016 0.00000 0.00031 0.00033 2.35132 A36 2.02836 0.00010 0.00000 0.00095 0.00097 2.02933 A37 1.88415 0.00002 0.00000 0.00122 0.00090 1.88505 A38 1.90370 0.00082 0.00000 -0.00187 -0.00201 1.90170 A39 2.35196 -0.00043 0.00000 0.00392 0.00398 2.35595 A40 2.02752 -0.00039 0.00000 -0.00205 -0.00198 2.02554 A41 1.12826 -0.00973 0.00000 0.01168 0.01168 1.13995 D1 -0.05329 0.00127 0.00000 0.01886 0.01891 -0.03437 D2 2.94484 0.00063 0.00000 0.03062 0.03054 2.97538 D3 -3.01514 0.00054 0.00000 0.01067 0.01080 -3.00433 D4 -0.01701 -0.00010 0.00000 0.02244 0.02243 0.00542 D5 0.60148 -0.00004 0.00000 -0.02565 -0.02557 0.57591 D6 -2.96996 -0.00049 0.00000 -0.00380 -0.00361 -2.97357 D7 -2.71927 0.00061 0.00000 -0.01756 -0.01755 -2.73682 D8 -0.00752 0.00016 0.00000 0.00429 0.00441 -0.00312 D9 -0.57077 -0.00218 0.00000 -0.01052 -0.01054 -0.58131 D10 2.93273 -0.00013 0.00000 -0.02368 -0.02373 2.90901 D11 1.21697 0.00140 0.00000 -0.06964 -0.06976 1.14721 D12 2.71527 -0.00164 0.00000 -0.02106 -0.02105 2.69423 D13 -0.06441 0.00042 0.00000 -0.03422 -0.03423 -0.09864 D14 -1.78018 0.00195 0.00000 -0.08018 -0.08026 -1.86044 D15 0.63341 0.00049 0.00000 -0.00267 -0.00267 0.63074 D16 2.80322 0.00054 0.00000 -0.00358 -0.00351 2.79970 D17 -1.45946 0.00019 0.00000 -0.01083 -0.01075 -1.47022 D18 -2.85360 -0.00131 0.00000 0.00874 0.00874 -2.84486 D19 -0.68379 -0.00126 0.00000 0.00783 0.00790 -0.67590 D20 1.33671 -0.00161 0.00000 0.00059 0.00066 1.33737 D21 -1.53274 0.00125 0.00000 0.01504 0.01477 -1.51797 D22 0.63707 0.00130 0.00000 0.01413 0.01392 0.65100 D23 2.65758 0.00095 0.00000 0.00688 0.00668 2.66426 D24 -0.12425 0.00246 0.00000 0.08693 0.08707 -0.03719 D25 1.99106 0.00414 0.00000 0.05761 0.05785 2.04891 D26 -2.22918 0.00252 0.00000 0.06833 0.06796 -2.16123 D27 -0.10582 0.00117 0.00000 -0.00090 -0.00092 -0.10674 D28 -2.20388 0.00032 0.00000 -0.00212 -0.00210 -2.20598 D29 2.04929 0.00107 0.00000 -0.00279 -0.00277 2.04652 D30 -2.27967 0.00084 0.00000 0.00448 0.00445 -2.27523 D31 1.90545 0.00000 0.00000 0.00326 0.00327 1.90872 D32 -0.12457 0.00075 0.00000 0.00259 0.00260 -0.12197 D33 1.96982 0.00093 0.00000 0.00090 0.00085 1.97066 D34 -0.12824 0.00009 0.00000 -0.00032 -0.00033 -0.12857 D35 -2.15826 0.00084 0.00000 -0.00099 -0.00100 -2.15926 D36 -0.48943 -0.00136 0.00000 0.01270 0.01277 -0.47666 D37 3.07215 -0.00124 0.00000 -0.01294 -0.01279 3.05936 D38 1.61735 -0.00053 0.00000 0.01562 0.01560 1.63296 D39 -1.10425 -0.00041 0.00000 -0.01003 -0.00996 -1.11421 D40 -2.65338 0.00016 0.00000 0.01716 0.01715 -2.63623 D41 0.90820 0.00027 0.00000 -0.00849 -0.00842 0.89979 D42 0.04073 -0.00052 0.00000 -0.03409 -0.03411 0.00662 D43 2.67026 -0.00139 0.00000 -0.05258 -0.05258 2.61768 D44 -2.60594 0.00002 0.00000 -0.06104 -0.06081 -2.66675 D45 0.02359 -0.00085 0.00000 -0.07953 -0.07928 -0.05569 D46 -0.00303 0.00019 0.00000 0.00706 0.00707 0.00403 D47 3.14104 -0.00030 0.00000 0.00660 0.00649 -3.13565 D48 2.67697 0.00145 0.00000 0.01461 0.01498 2.69195 D49 -0.46214 0.00096 0.00000 0.01416 0.01441 -0.44773 D50 -1.95571 -0.00072 0.00000 0.00495 0.00483 -1.95088 D51 1.74192 -0.00061 0.00000 -0.01698 -0.01686 1.72506 D52 -0.06590 0.00067 0.00000 0.05072 0.05067 -0.01524 D53 3.02483 0.00106 0.00000 0.08159 0.08148 3.10631 D54 -2.73309 0.00127 0.00000 0.07562 0.07579 -2.65730 D55 0.35764 0.00166 0.00000 0.10649 0.10660 0.46425 D56 0.06390 -0.00057 0.00000 -0.04612 -0.04614 0.01776 D57 -3.03740 -0.00086 0.00000 -0.07056 -0.07055 -3.10795 D58 -0.03838 0.00024 0.00000 0.02469 0.02475 -0.01362 D59 3.10125 0.00063 0.00000 0.02505 0.02522 3.12647 Item Value Threshold Converged? Maximum Force 0.009734 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.203793 0.001800 NO RMS Displacement 0.038295 0.001200 NO Predicted change in Energy=-1.048323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996217 0.654776 -1.115188 2 6 0 1.396210 -0.528642 -0.491016 3 6 0 0.438117 -1.274743 0.192125 4 6 0 -0.677377 -0.575726 0.882930 5 6 0 -1.175086 0.658622 0.140319 6 6 0 -0.353961 1.006931 -1.056860 7 1 0 1.687684 1.205578 -1.770410 8 1 0 2.414674 -0.913888 -0.650365 9 1 0 0.646282 -2.308400 0.510979 10 1 0 -1.525227 -1.286475 1.067180 11 1 0 -0.291214 -0.267630 1.895448 12 1 0 -1.155577 1.539337 0.841134 13 1 0 -2.246377 0.521648 -0.165683 14 1 0 -0.723912 1.844927 -1.671068 15 6 0 -0.757876 -1.773388 -1.560610 16 6 0 -1.136786 -0.584159 -2.215192 17 6 0 -0.311574 -0.491333 -3.453284 18 8 0 0.553293 -1.601276 -3.512108 19 6 0 0.302935 -2.409226 -2.383800 20 8 0 0.967645 -3.429341 -2.296693 21 8 0 -0.246163 0.294409 -4.384769 22 1 0 -1.404184 -2.351160 -0.899941 23 1 0 -2.131265 -0.131388 -2.177098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396447 0.000000 3 C 2.396578 1.393302 0.000000 4 C 2.882279 2.487913 1.486662 0.000000 5 C 2.508161 2.901680 2.518533 1.524074 0.000000 6 C 1.396566 2.396093 2.719078 2.524319 1.492918 7 H 1.100375 2.174701 3.400729 3.975774 3.485040 8 H 2.165361 1.100489 2.178711 3.467871 3.998043 9 H 3.398130 2.175758 1.101566 2.211918 3.501141 10 H 3.858610 3.396628 2.149554 1.121589 2.182904 11 H 3.401800 2.934405 2.108912 1.126605 2.172475 12 H 3.039714 3.544401 3.298503 2.168851 1.125691 13 H 3.381376 3.804917 3.249855 2.183021 1.122526 14 H 2.164326 3.394300 3.814989 3.519181 2.211787 15 C 3.028403 2.708046 2.179707 2.722455 2.996981 16 C 2.700865 3.064627 2.958446 3.132010 2.663533 17 C 2.913859 3.419496 3.803258 4.352434 3.870663 18 O 3.321321 3.314823 3.720380 4.677890 4.629758 19 C 3.387939 2.883484 2.817928 3.872242 4.238799 20 O 4.251680 3.443573 3.334202 4.578124 5.219365 21 O 3.516182 4.305359 4.886557 5.356467 4.633786 22 H 3.852780 3.366155 2.396947 2.618977 3.192713 23 H 3.395122 3.929856 3.677254 3.416869 2.628463 6 7 8 9 10 6 C 0.000000 7 H 2.171850 0.000000 8 H 3.394131 2.505025 0.000000 9 H 3.801319 4.317093 2.533889 0.000000 10 H 3.338131 4.958331 4.314117 2.463563 0.000000 11 H 3.216296 4.418698 3.771027 2.638256 1.801905 12 H 2.128010 3.875009 4.581438 4.261547 2.858838 13 H 2.147309 4.303458 4.901131 4.102990 2.304196 14 H 1.102884 2.496885 4.301584 4.887626 4.236246 15 C 2.854310 3.859925 3.410625 2.559175 2.780502 16 C 2.118045 3.373221 3.894904 3.685695 3.379068 17 C 2.826559 3.115863 3.932853 4.464818 4.747609 18 O 3.695144 3.492676 3.482357 4.085817 5.038771 19 C 3.723226 3.919259 3.114527 2.916813 4.063497 20 O 4.792112 4.719948 3.336434 3.040198 4.703395 21 O 3.405038 3.377109 4.741921 5.615997 5.818844 22 H 3.521983 4.792468 4.087997 2.489364 2.240037 23 H 2.389458 4.066601 4.858887 4.436204 3.496690 11 12 13 14 15 11 H 0.000000 12 H 2.263588 0.000000 13 H 2.948539 1.799783 0.000000 14 H 4.167752 2.567271 2.516972 0.000000 15 C 3.798607 4.111045 3.070611 3.620160 0.000000 16 C 4.208627 3.721655 2.579630 2.523290 1.409368 17 C 5.353446 4.824726 3.946886 2.967225 2.329177 18 O 5.633246 5.633329 4.852166 4.110595 2.357356 19 C 4.821972 5.302699 4.473149 4.433985 1.485682 20 O 5.399554 6.248343 5.521002 5.574108 2.502283 21 O 6.305477 5.448573 4.674739 3.161728 3.537444 22 H 3.659781 4.269557 3.082442 4.320249 1.089963 23 H 4.471015 3.585110 2.117899 2.478413 2.227648 16 17 18 19 20 16 C 0.000000 17 C 1.490792 0.000000 18 O 2.360696 1.408343 0.000000 19 C 2.330686 2.280292 1.410156 0.000000 20 O 3.539821 3.406758 2.233997 1.220681 0.000000 21 O 2.504427 1.220383 2.234791 3.408083 4.438436 22 H 2.218937 3.342501 3.349247 2.262624 2.956174 23 H 1.093362 2.251551 3.339112 3.340150 4.527034 21 22 23 21 O 0.000000 22 H 4.525934 0.000000 23 H 2.934063 2.662172 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 0.830829 -0.710829 1.449617 2 6 0 0.875885 0.684867 1.441424 3 6 0 1.361579 1.326062 0.303768 4 6 0 2.438266 0.683163 -0.494725 5 6 0 2.321028 -0.834813 -0.564038 6 6 0 1.236687 -1.390142 0.298874 7 1 0 0.337772 -1.251973 2.271130 8 1 0 0.418735 1.251740 2.266497 9 1 0 1.218060 2.408539 0.158539 10 1 0 2.466868 1.118235 -1.528096 11 1 0 3.414923 0.956757 -0.004292 12 1 0 3.294875 -1.292066 -0.232793 13 1 0 2.162129 -1.163643 -1.625493 14 1 0 1.062297 -2.476228 0.219131 15 6 0 -0.230991 0.665844 -1.030007 16 6 0 -0.304801 -0.741285 -1.000708 17 6 0 -1.525737 -1.093193 -0.221003 18 8 0 -2.147151 0.092125 0.217513 19 6 0 -1.394697 1.182911 -0.264709 20 8 0 -1.816722 2.292617 0.019033 21 8 0 -2.078348 -2.137622 0.084156 22 1 0 0.249336 1.245842 -1.817984 23 1 0 0.064490 -1.409678 -1.783213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561789 0.8620736 0.6542469 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0175134220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.507259780211E-01 A.U. after 15 cycles Convg = 0.2603D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989826 -0.001413798 0.001641698 2 6 0.002576939 0.003469156 0.000256821 3 6 -0.002867600 -0.001423416 -0.007185920 4 6 -0.000818989 0.001938227 0.001740662 5 6 0.001700525 0.001619947 0.002062180 6 6 -0.001930225 -0.001360306 -0.001367173 7 1 0.000377187 -0.000201556 0.000299286 8 1 -0.000479916 -0.001494402 -0.000326645 9 1 0.001821453 0.000613067 0.000997246 10 1 -0.000656749 0.000330216 -0.000218154 11 1 -0.000827929 0.000453583 0.000470751 12 1 0.000271593 -0.000066271 0.000028233 13 1 -0.000458073 -0.000032662 0.001384147 14 1 -0.000111754 0.000295421 0.000358225 15 6 0.001115956 -0.001686523 0.002433796 16 6 0.002289567 0.002507416 -0.000940969 17 6 -0.000270167 -0.000593947 -0.000514318 18 8 -0.000225410 0.000218712 -0.000067286 19 6 -0.000096171 -0.000431087 -0.000230260 20 8 -0.000067165 -0.000382770 0.000059179 21 8 0.000331733 0.000349847 0.000229203 22 1 -0.000251860 -0.003214942 0.000164660 23 1 -0.000433118 0.000506091 -0.001275359 ------------------------------------------------------------------- Cartesian Forces: Max 0.007185920 RMS 0.001518219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006860299 RMS 0.001579804 Search for a saddle point. Step number 41 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 35 36 37 38 39 40 41 Eigenvalues --- -0.60868 0.00105 0.00541 0.00949 0.01271 Eigenvalues --- 0.01477 0.01939 0.02344 0.02617 0.03035 Eigenvalues --- 0.03539 0.03889 0.04175 0.04697 0.05006 Eigenvalues --- 0.05399 0.05543 0.05794 0.06452 0.06783 Eigenvalues --- 0.07242 0.07682 0.08371 0.09023 0.09393 Eigenvalues --- 0.10654 0.11137 0.11693 0.12416 0.12456 Eigenvalues --- 0.16074 0.16868 0.19514 0.20838 0.21628 Eigenvalues --- 0.23875 0.26332 0.28185 0.28299 0.30476 Eigenvalues --- 0.30644 0.31969 0.32681 0.32916 0.34606 Eigenvalues --- 0.34771 0.35316 0.35760 0.36199 0.36400 Eigenvalues --- 0.37582 0.40180 0.40507 0.46099 0.52596 Eigenvalues --- 0.56322 0.72903 0.76102 0.89112 1.17823 Eigenvalues --- 1.21093 1.23042 3.431721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58337 0.26371 -0.25980 -0.21634 -0.17379 R1 D24 D21 D26 A29 1 0.17214 0.15938 -0.15819 0.15156 0.14916 RFO step: Lambda0=7.356472090D-06 Lambda=-3.67748943D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03320859 RMS(Int)= 0.00054538 Iteration 2 RMS(Cart)= 0.00105608 RMS(Int)= 0.00010070 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00010070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63890 -0.00086 0.00000 -0.00014 -0.00005 2.63885 R2 2.63913 0.00137 0.00000 -0.00010 0.00000 2.63913 R3 2.07941 -0.00004 0.00000 0.00006 0.00006 2.07947 R4 2.63296 0.00006 0.00000 -0.00033 -0.00034 2.63262 R5 2.07962 0.00013 0.00000 -0.00017 -0.00017 2.07945 R6 2.80938 0.00437 0.00000 0.00024 0.00017 2.80956 R7 2.08166 0.00006 0.00000 0.00047 0.00047 2.08213 R8 4.52957 -0.00055 0.00000 0.05112 0.05112 4.58069 R9 2.88008 -0.00187 0.00000 -0.00072 -0.00081 2.87927 R10 2.11950 0.00025 0.00000 0.00010 0.00010 2.11960 R11 2.12897 0.00026 0.00000 0.00063 0.00063 2.12961 R12 2.82121 -0.00020 0.00000 -0.00101 -0.00101 2.82019 R13 2.12725 -0.00003 0.00000 0.00075 0.00075 2.12799 R14 2.12127 0.00006 0.00000 0.00086 0.00086 2.12213 R15 2.08415 0.00006 0.00000 -0.00012 -0.00012 2.08403 R16 2.66332 0.00341 0.00000 0.00084 0.00086 2.66418 R17 2.80753 0.00057 0.00000 0.00367 0.00369 2.81122 R18 2.05973 0.00201 0.00000 -0.00023 -0.00023 2.05951 R19 2.81719 0.00005 0.00000 -0.00089 -0.00090 2.81629 R20 2.06615 0.00056 0.00000 0.00001 0.00001 2.06617 R21 2.66138 -0.00056 0.00000 -0.00010 -0.00012 2.66127 R22 2.30619 0.00007 0.00000 0.00010 0.00010 2.30629 R23 2.66481 0.00000 0.00000 -0.00087 -0.00087 2.66394 R24 2.30675 0.00029 0.00000 0.00008 0.00008 2.30683 A1 2.06229 0.00193 0.00000 0.00112 0.00106 2.06335 A2 2.10639 -0.00152 0.00000 -0.00214 -0.00211 2.10429 A3 2.10153 -0.00027 0.00000 0.00049 0.00051 2.10205 A4 2.06688 -0.00111 0.00000 -0.00148 -0.00166 2.06522 A5 2.09097 0.00193 0.00000 0.00398 0.00406 2.09503 A6 2.11756 -0.00086 0.00000 -0.00188 -0.00180 2.11576 A7 2.08519 -0.00168 0.00000 0.00971 0.00959 2.09478 A8 2.11117 0.00103 0.00000 0.00002 -0.00008 2.11108 A9 2.14792 -0.00242 0.00000 -0.01366 -0.01390 2.13402 A10 2.03588 0.00002 0.00000 -0.00524 -0.00512 2.03076 A11 1.41633 0.00534 0.00000 0.01881 0.01898 1.43531 A12 1.42602 -0.00096 0.00000 -0.01971 -0.01981 1.40621 A13 1.98169 0.00153 0.00000 0.00380 0.00338 1.98507 A14 1.92365 0.00046 0.00000 0.00012 0.00023 1.92388 A15 1.86399 -0.00040 0.00000 0.00202 0.00217 1.86616 A16 1.92454 -0.00104 0.00000 -0.00138 -0.00120 1.92334 A17 1.90536 -0.00080 0.00000 -0.00594 -0.00588 1.89948 A18 1.85956 0.00018 0.00000 0.00124 0.00117 1.86074 A19 1.98239 -0.00074 0.00000 -0.00109 -0.00145 1.98094 A20 1.90143 0.00036 0.00000 0.00033 0.00041 1.90184 A21 1.92374 -0.00067 0.00000 -0.00264 -0.00254 1.92120 A22 1.88302 0.00057 0.00000 -0.00454 -0.00446 1.87856 A23 1.91217 0.00074 0.00000 0.00895 0.00910 1.92126 A24 1.85638 -0.00022 0.00000 -0.00114 -0.00118 1.85520 A25 2.10181 -0.00079 0.00000 -0.00293 -0.00308 2.09873 A26 2.08591 0.00052 0.00000 0.00104 0.00110 2.08701 A27 2.02569 -0.00009 0.00000 -0.00118 -0.00111 2.02457 A28 1.87104 -0.00147 0.00000 -0.00299 -0.00312 1.86791 A29 2.17656 0.00585 0.00000 0.00871 0.00838 2.18494 A30 2.13220 -0.00419 0.00000 -0.01996 -0.02000 2.11220 A31 1.86444 0.00015 0.00000 0.00169 0.00167 1.86611 A32 2.18680 0.00109 0.00000 0.00437 0.00438 2.19119 A33 2.10207 -0.00143 0.00000 -0.00220 -0.00225 2.09981 A34 1.90238 0.00019 0.00000 0.00026 0.00022 1.90260 A35 2.35132 -0.00015 0.00000 -0.00020 -0.00020 2.35112 A36 2.02933 -0.00004 0.00000 -0.00019 -0.00019 2.02914 A37 1.88505 0.00033 0.00000 -0.00052 -0.00056 1.88449 A38 1.90170 0.00080 0.00000 0.00144 0.00145 1.90315 A39 2.35595 -0.00060 0.00000 -0.00139 -0.00139 2.35456 A40 2.02554 -0.00020 0.00000 -0.00005 -0.00006 2.02548 A41 1.13995 -0.00686 0.00000 -0.02126 -0.02126 1.11869 D1 -0.03437 0.00166 0.00000 -0.00058 -0.00060 -0.03497 D2 2.97538 0.00127 0.00000 0.00445 0.00443 2.97980 D3 -3.00433 0.00070 0.00000 0.00284 0.00282 -3.00151 D4 0.00542 0.00031 0.00000 0.00787 0.00785 0.01327 D5 0.57591 0.00045 0.00000 0.01044 0.01042 0.58633 D6 -2.97357 -0.00057 0.00000 0.00164 0.00163 -2.97194 D7 -2.73682 0.00128 0.00000 0.00676 0.00674 -2.73008 D8 -0.00312 0.00026 0.00000 -0.00203 -0.00205 -0.00517 D9 -0.58131 -0.00115 0.00000 0.01770 0.01775 -0.56355 D10 2.90901 0.00096 0.00000 0.00384 0.00382 2.91282 D11 1.14721 0.00328 0.00000 0.04153 0.04142 1.18863 D12 2.69423 -0.00097 0.00000 0.01213 0.01220 2.70643 D13 -0.09864 0.00113 0.00000 -0.00173 -0.00173 -0.10038 D14 -1.86044 0.00346 0.00000 0.03596 0.03586 -1.82458 D15 0.63074 0.00041 0.00000 -0.04395 -0.04398 0.58677 D16 2.79970 0.00053 0.00000 -0.04286 -0.04287 2.75683 D17 -1.47022 0.00075 0.00000 -0.04022 -0.04017 -1.51038 D18 -2.84486 -0.00138 0.00000 -0.02980 -0.02984 -2.87470 D19 -0.67590 -0.00127 0.00000 -0.02871 -0.02874 -0.70463 D20 1.33737 -0.00104 0.00000 -0.02607 -0.02604 1.31133 D21 -1.51797 0.00047 0.00000 -0.04061 -0.04075 -1.55872 D22 0.65100 0.00059 0.00000 -0.03952 -0.03965 0.61135 D23 2.66426 0.00081 0.00000 -0.03688 -0.03695 2.62731 D24 -0.03719 0.00349 0.00000 -0.06261 -0.06233 -0.09952 D25 2.04891 0.00452 0.00000 -0.04106 -0.04113 2.00778 D26 -2.16123 0.00345 0.00000 -0.04617 -0.04638 -2.20760 D27 -0.10674 0.00110 0.00000 0.05137 0.05134 -0.05541 D28 -2.20598 0.00060 0.00000 0.05762 0.05765 -2.14833 D29 2.04652 0.00103 0.00000 0.06030 0.06027 2.10679 D30 -2.27523 0.00018 0.00000 0.04947 0.04946 -2.22577 D31 1.90872 -0.00033 0.00000 0.05572 0.05577 1.96450 D32 -0.12197 0.00010 0.00000 0.05840 0.05839 -0.06357 D33 1.97066 0.00103 0.00000 0.05225 0.05217 2.02283 D34 -0.12857 0.00052 0.00000 0.05850 0.05848 -0.07009 D35 -2.15926 0.00095 0.00000 0.06118 0.06110 -2.09816 D36 -0.47666 -0.00108 0.00000 -0.03698 -0.03695 -0.51361 D37 3.05936 -0.00024 0.00000 -0.02900 -0.02898 3.03037 D38 1.63296 -0.00069 0.00000 -0.04045 -0.04047 1.59249 D39 -1.11421 0.00015 0.00000 -0.03246 -0.03250 -1.14671 D40 -2.63623 -0.00025 0.00000 -0.03957 -0.03954 -2.67577 D41 0.89979 0.00059 0.00000 -0.03158 -0.03157 0.86822 D42 0.00662 0.00000 0.00000 0.01987 0.01986 0.02648 D43 2.61768 -0.00085 0.00000 0.02619 0.02613 2.64381 D44 -2.66675 0.00114 0.00000 0.05605 0.05627 -2.61048 D45 -0.05569 0.00029 0.00000 0.06238 0.06253 0.00685 D46 0.00403 -0.00017 0.00000 -0.01741 -0.01742 -0.01338 D47 -3.13565 -0.00066 0.00000 -0.01979 -0.01989 3.12764 D48 2.69195 0.00199 0.00000 -0.04323 -0.04295 2.64900 D49 -0.44773 0.00151 0.00000 -0.04561 -0.04542 -0.49316 D50 -1.95088 0.00046 0.00000 -0.01039 -0.01038 -1.96126 D51 1.72506 0.00050 0.00000 0.02507 0.02506 1.75012 D52 -0.01524 0.00016 0.00000 -0.01616 -0.01617 -0.03141 D53 3.10631 0.00032 0.00000 -0.02548 -0.02551 3.08080 D54 -2.65730 0.00008 0.00000 -0.02444 -0.02438 -2.68169 D55 0.46425 0.00024 0.00000 -0.03375 -0.03372 0.43052 D56 0.01776 -0.00027 0.00000 0.00523 0.00520 0.02296 D57 -3.10795 -0.00039 0.00000 0.01261 0.01260 -3.09534 D58 -0.01362 0.00027 0.00000 0.00718 0.00722 -0.00640 D59 3.12647 0.00065 0.00000 0.00905 0.00917 3.13564 Item Value Threshold Converged? Maximum Force 0.006860 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.125160 0.001800 NO RMS Displacement 0.033585 0.001200 NO Predicted change in Energy=-1.972361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002546 0.642837 -1.117913 2 6 0 1.394842 -0.538166 -0.484412 3 6 0 0.430469 -1.270901 0.203973 4 6 0 -0.697804 -0.571372 0.873369 5 6 0 -1.162548 0.682070 0.142350 6 6 0 -0.345134 1.005088 -1.063758 7 1 0 1.698306 1.180904 -1.779198 8 1 0 2.411296 -0.932175 -0.634256 9 1 0 0.631612 -2.302484 0.534685 10 1 0 -1.558384 -1.275588 1.020211 11 1 0 -0.339937 -0.281091 1.901796 12 1 0 -1.097167 1.560420 0.843988 13 1 0 -2.244984 0.584470 -0.140314 14 1 0 -0.709893 1.839602 -1.685648 15 6 0 -0.743086 -1.791477 -1.558726 16 6 0 -1.143706 -0.601636 -2.200114 17 6 0 -0.339381 -0.490546 -3.449821 18 8 0 0.551427 -1.579007 -3.520314 19 6 0 0.332278 -2.394284 -2.391358 20 8 0 1.029085 -3.393119 -2.307971 21 8 0 -0.312395 0.290892 -4.386886 22 1 0 -1.381974 -2.412317 -0.930922 23 1 0 -2.138988 -0.152668 -2.142733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.395213 1.393122 0.000000 4 C 2.886294 2.494763 1.486753 0.000000 5 C 2.505481 2.902077 2.521031 1.523644 0.000000 6 C 1.396567 2.396829 2.718239 2.522312 1.492381 7 H 1.100407 2.173422 3.398783 3.980945 3.482193 8 H 2.167755 1.100398 2.177393 3.474136 3.997658 9 H 3.397585 2.175752 1.101813 2.208801 3.504354 10 H 3.848414 3.395471 2.149838 1.121642 2.181685 11 H 3.431406 2.961341 2.110890 1.126940 2.167953 12 H 3.016589 3.518355 3.280194 2.169076 1.126086 13 H 3.391985 3.824533 3.273986 2.181121 1.122984 14 H 2.164952 3.395093 3.813964 3.515894 2.210510 15 C 3.027776 2.701051 2.180673 2.721358 3.031178 16 C 2.706708 3.064619 2.950521 3.105808 2.671216 17 C 2.919438 3.435614 3.814686 4.338775 3.867340 18 O 3.303275 3.318343 3.738966 4.677644 4.633064 19 C 3.360807 2.865425 2.829730 3.878469 4.256540 20 O 4.207836 3.407331 3.342456 4.589698 5.235885 21 O 3.541062 4.339504 4.905816 5.344373 4.624906 22 H 3.880060 3.379722 2.423998 2.666952 3.282573 23 H 3.398870 3.922575 3.655076 3.368856 2.621416 6 7 8 9 10 6 C 0.000000 7 H 2.172191 0.000000 8 H 3.396376 2.506861 0.000000 9 H 3.801195 4.315772 2.532084 0.000000 10 H 3.319094 4.947431 4.314343 2.467049 0.000000 11 H 3.232460 4.454390 3.797994 2.626581 1.803005 12 H 2.124486 3.852247 4.550555 4.243391 2.878666 13 H 2.153857 4.311753 4.921904 4.130972 2.297402 14 H 1.102819 2.498411 4.304648 4.887371 4.212602 15 C 2.867775 3.852797 3.397524 2.556030 2.753501 16 C 2.123814 3.381072 3.898616 3.677467 3.316122 17 C 2.816070 3.120399 3.960891 4.483551 4.699303 18 O 3.676416 3.458890 3.493828 4.119814 5.015948 19 C 3.711757 3.875917 3.089900 2.942747 4.057695 20 O 4.772921 4.652864 3.281474 3.070532 4.717598 21 O 3.399166 3.411022 4.795479 5.642571 5.765679 22 H 3.573701 4.808215 4.082613 2.492909 2.264993 23 H 2.392174 4.078651 4.856771 4.412086 3.406210 11 12 13 14 15 11 H 0.000000 12 H 2.254666 0.000000 13 H 2.923802 1.799670 0.000000 14 H 4.183774 2.574293 2.513945 0.000000 15 C 3.797237 4.139278 3.148447 3.633448 0.000000 16 C 4.192191 3.734061 2.619626 2.532294 1.409822 17 C 5.355714 4.818453 3.967344 2.946043 2.330588 18 O 5.646096 5.623255 4.891314 4.079683 2.359817 19 C 4.832042 5.305701 4.536789 4.417005 1.487636 20 O 5.411199 6.244465 5.589229 5.549117 2.503440 21 O 6.314701 5.439633 4.674876 3.138979 3.538396 22 H 3.694896 4.360511 3.217232 4.370368 1.089843 23 H 4.428464 3.597299 2.136419 2.494068 2.230539 16 17 18 19 20 16 C 0.000000 17 C 1.490318 0.000000 18 O 2.360436 1.408281 0.000000 19 C 2.329954 2.279405 1.409696 0.000000 20 O 3.539072 3.406090 2.233593 1.220723 0.000000 21 O 2.503928 1.220436 2.234649 3.407037 4.437724 22 H 2.224002 3.335424 3.337274 2.252079 2.944731 23 H 1.093367 2.249717 3.342231 3.345716 4.534812 21 22 23 21 O 0.000000 22 H 4.516085 0.000000 23 H 2.927356 2.673494 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 0.819431 -0.661362 1.468268 2 6 0 0.878852 0.732896 1.418263 3 6 0 1.377827 1.332327 0.263925 4 6 0 2.436045 0.652941 -0.529197 5 6 0 2.327397 -0.866808 -0.522025 6 6 0 1.223837 -1.380440 0.341422 7 1 0 0.313362 -1.170349 2.302367 8 1 0 0.428328 1.332629 2.223386 9 1 0 1.249980 2.412030 0.085343 10 1 0 2.436947 1.036182 -1.583334 11 1 0 3.425297 0.949058 -0.077877 12 1 0 3.292317 -1.300917 -0.136605 13 1 0 2.206378 -1.249586 -1.570800 14 1 0 1.037447 -2.466307 0.292828 15 6 0 -0.236795 0.664199 -1.040657 16 6 0 -0.298658 -0.743536 -0.995346 17 6 0 -1.521179 -1.099266 -0.220784 18 8 0 -2.146207 0.083724 0.218682 19 6 0 -1.397796 1.176382 -0.264251 20 8 0 -1.817383 2.284764 0.028325 21 8 0 -2.077316 -2.145115 0.073116 22 1 0 0.197917 1.247950 -1.851840 23 1 0 0.085515 -1.421674 -1.762152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564772 0.8620032 0.6541130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9718025841 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508915541528E-01 A.U. after 14 cycles Convg = 0.4792D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073555 -0.001374876 0.000742467 2 6 0.001807211 0.003686837 0.001712404 3 6 -0.004155341 -0.002911454 -0.007828944 4 6 -0.000115097 0.002403139 0.002326070 5 6 0.001411750 0.001333958 0.001745570 6 6 -0.001866567 -0.001237966 -0.000926045 7 1 0.000312895 -0.000073389 0.000268898 8 1 -0.000464140 -0.001293661 -0.000501422 9 1 0.002068824 0.000731705 0.001062148 10 1 -0.000379418 0.000085572 -0.000229330 11 1 -0.000722279 -0.000101749 0.000430840 12 1 0.000111815 -0.000108173 0.000046629 13 1 0.000266676 0.000145012 0.000582603 14 1 -0.000095207 0.000087725 0.000051751 15 6 0.001830446 -0.001416908 0.000404349 16 6 0.001652237 0.002262058 -0.000636894 17 6 -0.000367337 -0.000757344 -0.000508583 18 8 -0.000125929 0.000240018 0.000010070 19 6 0.000133242 -0.000390630 -0.000023204 20 8 -0.000280367 -0.000426144 -0.000070176 21 8 0.000558119 0.000621283 0.000406125 22 1 -0.000025352 -0.001565926 0.001928956 23 1 -0.000482626 0.000060914 -0.000994282 ------------------------------------------------------------------- Cartesian Forces: Max 0.007828944 RMS 0.001557982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005985969 RMS 0.001299379 Search for a saddle point. Step number 42 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 32 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.60555 0.00197 0.00746 0.00954 0.01300 Eigenvalues --- 0.01483 0.01948 0.02409 0.02614 0.03015 Eigenvalues --- 0.03557 0.03900 0.04180 0.04689 0.05013 Eigenvalues --- 0.05401 0.05551 0.05810 0.06412 0.06762 Eigenvalues --- 0.07227 0.07726 0.08387 0.09025 0.09442 Eigenvalues --- 0.10434 0.11133 0.11696 0.12394 0.12451 Eigenvalues --- 0.16063 0.16875 0.19412 0.20838 0.21618 Eigenvalues --- 0.23908 0.26297 0.28216 0.28311 0.30468 Eigenvalues --- 0.30668 0.32007 0.32706 0.32911 0.34646 Eigenvalues --- 0.34788 0.35291 0.35783 0.36204 0.36428 Eigenvalues --- 0.37588 0.40175 0.40626 0.46092 0.52502 Eigenvalues --- 0.56210 0.72867 0.76072 0.89015 1.17817 Eigenvalues --- 1.21093 1.23042 3.412631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58649 0.25953 -0.25935 -0.21624 -0.17362 R1 D24 D21 D26 A29 1 0.17140 0.15961 -0.15576 0.15146 0.15051 RFO step: Lambda0=6.989211014D-06 Lambda=-1.32011133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621545 RMS(Int)= 0.00001900 Iteration 2 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63885 -0.00076 0.00000 -0.00131 -0.00130 2.63755 R2 2.63913 0.00074 0.00000 0.00033 0.00033 2.63946 R3 2.07947 0.00000 0.00000 0.00019 0.00019 2.07966 R4 2.63262 -0.00027 0.00000 0.00066 0.00066 2.63328 R5 2.07945 0.00010 0.00000 0.00019 0.00019 2.07964 R6 2.80956 0.00339 0.00000 0.00365 0.00365 2.81320 R7 2.08213 0.00001 0.00000 0.00017 0.00017 2.08229 R8 4.58069 -0.00176 0.00000 -0.00641 -0.00641 4.57428 R9 2.87927 -0.00120 0.00000 0.00168 0.00168 2.88095 R10 2.11960 0.00021 0.00000 0.00013 0.00013 2.11973 R11 2.12961 0.00014 0.00000 0.00006 0.00006 2.12967 R12 2.82019 -0.00048 0.00000 -0.00621 -0.00621 2.81398 R13 2.12799 -0.00005 0.00000 -0.00002 -0.00002 2.12798 R14 2.12213 -0.00042 0.00000 0.00051 0.00051 2.12265 R15 2.08403 0.00007 0.00000 0.00043 0.00043 2.08446 R16 2.66418 0.00251 0.00000 0.00069 0.00069 2.66487 R17 2.81122 0.00043 0.00000 0.00047 0.00047 2.81170 R18 2.05951 0.00263 0.00000 -0.00115 -0.00115 2.05836 R19 2.81629 0.00000 0.00000 -0.00042 -0.00042 2.81587 R20 2.06617 0.00041 0.00000 0.00041 0.00041 2.06657 R21 2.66127 -0.00038 0.00000 -0.00011 -0.00011 2.66116 R22 2.30629 0.00010 0.00000 0.00008 0.00008 2.30637 R23 2.66394 0.00006 0.00000 0.00037 0.00037 2.66431 R24 2.30683 0.00018 0.00000 0.00008 0.00008 2.30692 A1 2.06335 0.00146 0.00000 0.00079 0.00079 2.06414 A2 2.10429 -0.00113 0.00000 -0.00208 -0.00208 2.10221 A3 2.10205 -0.00020 0.00000 0.00109 0.00109 2.10314 A4 2.06522 -0.00072 0.00000 -0.00135 -0.00135 2.06387 A5 2.09503 0.00137 0.00000 0.00340 0.00340 2.09843 A6 2.11576 -0.00073 0.00000 -0.00257 -0.00257 2.11320 A7 2.09478 -0.00143 0.00000 0.00092 0.00092 2.09571 A8 2.11108 0.00070 0.00000 -0.00344 -0.00344 2.10764 A9 2.13402 -0.00207 0.00000 0.00123 0.00123 2.13525 A10 2.03076 0.00015 0.00000 0.00170 0.00170 2.03246 A11 1.43531 0.00432 0.00000 -0.00257 -0.00256 1.43275 A12 1.40621 -0.00037 0.00000 0.00445 0.00445 1.41067 A13 1.98507 0.00086 0.00000 -0.00307 -0.00306 1.98201 A14 1.92388 0.00021 0.00000 0.00357 0.00355 1.92743 A15 1.86616 -0.00025 0.00000 0.00636 0.00635 1.87251 A16 1.92334 -0.00064 0.00000 -0.00295 -0.00294 1.92040 A17 1.89948 -0.00023 0.00000 -0.00302 -0.00302 1.89647 A18 1.86074 0.00000 0.00000 -0.00056 -0.00059 1.86015 A19 1.98094 -0.00039 0.00000 0.00192 0.00192 1.98286 A20 1.90184 0.00028 0.00000 -0.00283 -0.00283 1.89900 A21 1.92120 -0.00029 0.00000 0.00182 0.00183 1.92302 A22 1.87856 0.00053 0.00000 -0.00011 -0.00010 1.87846 A23 1.92126 0.00002 0.00000 -0.00327 -0.00327 1.91800 A24 1.85520 -0.00011 0.00000 0.00246 0.00246 1.85766 A25 2.09873 -0.00074 0.00000 0.00153 0.00153 2.10026 A26 2.08701 0.00035 0.00000 -0.00050 -0.00051 2.08650 A27 2.02457 0.00010 0.00000 0.00007 0.00007 2.02464 A28 1.86791 -0.00106 0.00000 0.00034 0.00034 1.86825 A29 2.18494 0.00446 0.00000 0.00217 0.00217 2.18712 A30 2.11220 -0.00311 0.00000 -0.00187 -0.00187 2.11033 A31 1.86611 0.00014 0.00000 -0.00012 -0.00012 1.86599 A32 2.19119 0.00069 0.00000 -0.00156 -0.00155 2.18963 A33 2.09981 -0.00088 0.00000 0.00217 0.00217 2.10199 A34 1.90260 0.00012 0.00000 0.00017 0.00016 1.90276 A35 2.35112 -0.00017 0.00000 0.00006 0.00006 2.35118 A36 2.02914 0.00005 0.00000 -0.00010 -0.00011 2.02903 A37 1.88449 0.00026 0.00000 0.00054 0.00054 1.88503 A38 1.90315 0.00054 0.00000 -0.00071 -0.00071 1.90244 A39 2.35456 -0.00047 0.00000 -0.00038 -0.00038 2.35418 A40 2.02548 -0.00008 0.00000 0.00109 0.00109 2.02657 A41 1.11869 -0.00599 0.00000 0.00177 0.00177 1.12046 D1 -0.03497 0.00152 0.00000 0.00169 0.00169 -0.03328 D2 2.97980 0.00079 0.00000 -0.00302 -0.00303 2.97678 D3 -3.00151 0.00077 0.00000 0.00280 0.00280 -2.99871 D4 0.01327 0.00003 0.00000 -0.00191 -0.00192 0.01135 D5 0.58633 0.00039 0.00000 -0.00214 -0.00214 0.58419 D6 -2.97194 -0.00036 0.00000 0.00086 0.00086 -2.97108 D7 -2.73008 0.00105 0.00000 -0.00358 -0.00359 -2.73367 D8 -0.00517 0.00030 0.00000 -0.00058 -0.00058 -0.00575 D9 -0.56355 -0.00140 0.00000 -0.00103 -0.00103 -0.56459 D10 2.91282 0.00057 0.00000 0.00147 0.00146 2.91429 D11 1.18863 0.00202 0.00000 -0.00301 -0.00301 1.18562 D12 2.70643 -0.00082 0.00000 0.00328 0.00327 2.70970 D13 -0.10038 0.00115 0.00000 0.00578 0.00577 -0.09461 D14 -1.82458 0.00261 0.00000 0.00131 0.00130 -1.82327 D15 0.58677 0.00056 0.00000 0.00110 0.00110 0.58787 D16 2.75683 0.00052 0.00000 -0.00229 -0.00230 2.75454 D17 -1.51038 0.00049 0.00000 0.00239 0.00240 -1.50799 D18 -2.87470 -0.00120 0.00000 -0.00224 -0.00225 -2.87695 D19 -0.70463 -0.00125 0.00000 -0.00564 -0.00565 -0.71028 D20 1.31133 -0.00128 0.00000 -0.00096 -0.00095 1.31038 D21 -1.55872 0.00070 0.00000 0.00100 0.00100 -1.55772 D22 0.61135 0.00066 0.00000 -0.00239 -0.00240 0.60895 D23 2.62731 0.00062 0.00000 0.00229 0.00229 2.62961 D24 -0.09952 0.00323 0.00000 0.00579 0.00579 -0.09372 D25 2.00778 0.00389 0.00000 0.00549 0.00549 2.01327 D26 -2.20760 0.00300 0.00000 0.00685 0.00684 -2.20076 D27 -0.05541 0.00089 0.00000 -0.00149 -0.00149 -0.05690 D28 -2.14833 0.00026 0.00000 -0.00062 -0.00061 -2.14894 D29 2.10679 0.00040 0.00000 -0.00297 -0.00297 2.10382 D30 -2.22577 0.00047 0.00000 -0.00161 -0.00161 -2.22737 D31 1.96450 -0.00016 0.00000 -0.00073 -0.00073 1.96376 D32 -0.06357 -0.00002 0.00000 -0.00309 -0.00309 -0.06666 D33 2.02283 0.00096 0.00000 0.00250 0.00250 2.02533 D34 -0.07009 0.00034 0.00000 0.00337 0.00337 -0.06672 D35 -2.09816 0.00048 0.00000 0.00102 0.00102 -2.09714 D36 -0.51361 -0.00100 0.00000 0.00243 0.00243 -0.51118 D37 3.03037 -0.00034 0.00000 -0.00032 -0.00032 3.03005 D38 1.59249 -0.00052 0.00000 0.00000 0.00000 1.59249 D39 -1.14671 0.00014 0.00000 -0.00275 -0.00275 -1.14947 D40 -2.67577 -0.00035 0.00000 0.00114 0.00114 -2.67463 D41 0.86822 0.00031 0.00000 -0.00161 -0.00161 0.86661 D42 0.02648 -0.00022 0.00000 -0.00547 -0.00547 0.02101 D43 2.64381 -0.00064 0.00000 -0.00376 -0.00376 2.64005 D44 -2.61048 0.00044 0.00000 -0.00606 -0.00606 -2.61654 D45 0.00685 0.00002 0.00000 -0.00435 -0.00435 0.00250 D46 -0.01338 0.00006 0.00000 0.00227 0.00227 -0.01111 D47 3.12764 -0.00042 0.00000 0.00155 0.00155 3.12919 D48 2.64900 0.00204 0.00000 0.00420 0.00420 2.65320 D49 -0.49316 0.00156 0.00000 0.00348 0.00348 -0.48968 D50 -1.96126 0.00060 0.00000 0.00188 0.00187 -1.95938 D51 1.75012 0.00037 0.00000 0.00041 0.00041 1.75053 D52 -0.03141 0.00030 0.00000 0.00699 0.00699 -0.02442 D53 3.08080 0.00062 0.00000 0.01275 0.01275 3.09355 D54 -2.68169 0.00015 0.00000 0.00668 0.00668 -2.67500 D55 0.43052 0.00048 0.00000 0.01244 0.01244 0.44297 D56 0.02296 -0.00026 0.00000 -0.00555 -0.00555 0.01741 D57 -3.09534 -0.00052 0.00000 -0.01011 -0.01012 -3.10546 D58 -0.00640 0.00014 0.00000 0.00213 0.00213 -0.00427 D59 3.13564 0.00052 0.00000 0.00270 0.00270 3.13834 Item Value Threshold Converged? Maximum Force 0.005986 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.034974 0.001800 NO RMS Displacement 0.006219 0.001200 NO Predicted change in Energy=-6.260227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998268 0.645707 -1.118929 2 6 0 1.395170 -0.534345 -0.488053 3 6 0 0.432897 -1.269579 0.201317 4 6 0 -0.696782 -0.572841 0.875527 5 6 0 -1.163641 0.680416 0.143691 6 6 0 -0.349911 1.006044 -1.060140 7 1 0 1.691773 1.183620 -1.782868 8 1 0 2.410276 -0.930552 -0.641941 9 1 0 0.640323 -2.300510 0.530475 10 1 0 -1.558673 -1.275577 1.022302 11 1 0 -0.342799 -0.278852 1.904279 12 1 0 -1.097854 1.557264 0.847155 13 1 0 -2.245647 0.582217 -0.141480 14 1 0 -0.717623 1.840121 -1.681280 15 6 0 -0.743261 -1.790179 -1.558269 16 6 0 -1.139923 -0.599748 -2.201821 17 6 0 -0.332428 -0.491648 -3.449476 18 8 0 0.549775 -1.586921 -3.521526 19 6 0 0.327653 -2.400448 -2.391645 20 8 0 1.018729 -3.403231 -2.307310 21 8 0 -0.293887 0.294899 -4.381907 22 1 0 -1.381299 -2.407418 -0.927111 23 1 0 -2.134661 -0.148984 -2.144961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395729 0.000000 3 C 2.393954 1.393473 0.000000 4 C 2.887197 2.497417 1.488683 0.000000 5 C 2.503850 2.902112 2.520860 1.524531 0.000000 6 C 1.396741 2.396954 2.717080 2.521905 1.489094 7 H 1.100507 2.171619 3.397050 3.982137 3.481125 8 H 2.169303 1.100501 2.176247 3.476273 3.998164 9 H 3.395417 2.174058 1.101903 2.211730 3.505682 10 H 3.848916 3.399380 2.154160 1.121711 2.180347 11 H 3.434102 2.968006 2.117386 1.126972 2.166483 12 H 3.014988 3.517496 3.278925 2.167720 1.126078 13 H 3.388573 3.823921 3.274333 2.183448 1.123256 14 H 2.164982 3.394963 3.812886 3.515690 2.207797 15 C 3.026464 2.700993 2.179567 2.721660 3.029393 16 C 2.701051 3.060714 2.949153 3.109206 2.672229 17 C 2.914751 3.428767 3.810405 4.341082 3.869819 18 O 3.310324 3.320326 3.738171 4.681488 4.637933 19 C 3.368767 2.871514 2.830793 3.881240 4.259532 20 O 4.219783 3.417881 3.344978 4.591790 5.238923 21 O 3.527004 4.324657 4.897116 5.343773 4.624514 22 H 3.875655 3.377861 2.420606 2.661529 3.275471 23 H 3.391094 3.918361 3.654190 3.372017 2.620823 6 7 8 9 10 6 C 0.000000 7 H 2.173095 0.000000 8 H 3.397635 2.507526 0.000000 9 H 3.800516 4.312339 2.526673 0.000000 10 H 3.317147 4.947932 4.317557 2.475473 0.000000 11 H 3.230912 4.457955 3.806227 2.634572 1.802691 12 H 2.121565 3.852097 4.551220 4.243108 2.875416 13 H 2.148810 4.308030 4.921031 4.134061 2.297328 14 H 1.103046 2.499301 4.305880 4.886789 4.210023 15 C 2.867354 3.850106 3.394615 2.556872 2.754824 16 C 2.122763 3.372600 3.891859 3.677949 3.320702 17 C 2.819984 3.111510 3.949343 4.478642 4.702661 18 O 3.686641 3.464533 3.490601 4.115351 5.018850 19 C 3.719702 3.882909 3.091824 2.940499 4.059384 20 O 4.782292 4.665537 3.289985 3.067932 4.717651 21 O 3.397499 3.389347 4.775100 5.633862 5.768150 22 H 3.568358 4.803295 4.079031 2.494582 2.261137 23 H 2.386683 4.067990 4.850399 4.414471 3.410649 11 12 13 14 15 11 H 0.000000 12 H 2.249209 0.000000 13 H 2.923594 1.801539 0.000000 14 H 4.181719 2.572463 2.507621 0.000000 15 C 3.799173 4.137290 3.145269 3.632473 0.000000 16 C 4.195049 3.735067 2.620052 2.530269 1.410186 17 C 5.357992 4.821302 3.969437 2.951616 2.330586 18 O 5.652175 5.629027 4.893287 4.091139 2.359583 19 C 4.837937 5.308991 4.536674 4.424889 1.487885 20 O 5.417839 6.247966 5.588450 5.558738 2.503520 21 O 6.312505 5.439027 4.676873 3.140167 3.538703 22 H 3.691347 4.352822 3.209709 4.364724 1.089236 23 H 4.429896 3.597083 2.135628 2.485866 2.230184 16 17 18 19 20 16 C 0.000000 17 C 1.490093 0.000000 18 O 2.360341 1.408224 0.000000 19 C 2.330737 2.279963 1.409892 0.000000 20 O 3.539834 3.406975 2.234551 1.220767 0.000000 21 O 2.503787 1.220480 2.234563 3.407690 4.438815 22 H 2.225043 3.336559 3.336652 2.250650 2.942232 23 H 1.093584 2.251049 3.341974 3.345585 4.534352 21 22 23 21 O 0.000000 22 H 4.518915 0.000000 23 H 2.930769 2.674179 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 0.822780 -0.672700 1.461160 2 6 0 0.872759 0.721673 1.425312 3 6 0 1.369152 1.334566 0.276520 4 6 0 2.434638 0.669665 -0.522744 5 6 0 2.332834 -0.851453 -0.528072 6 6 0 1.234893 -1.378694 0.328632 7 1 0 0.316540 -1.191493 2.289225 8 1 0 0.414545 1.313466 2.232109 9 1 0 1.234043 2.415603 0.111309 10 1 0 2.435086 1.058395 -1.574944 11 1 0 3.424534 0.963207 -0.071074 12 1 0 3.300597 -1.281365 -0.145108 13 1 0 2.211742 -1.228047 -1.579365 14 1 0 1.054754 -2.465329 0.269600 15 6 0 -0.238177 0.668113 -1.036053 16 6 0 -0.295668 -0.740346 -0.996516 17 6 0 -1.516764 -1.102827 -0.223270 18 8 0 -2.150413 0.076552 0.213365 19 6 0 -1.404966 1.174033 -0.263751 20 8 0 -1.829809 2.280316 0.029367 21 8 0 -2.063734 -2.152088 0.075806 22 1 0 0.198532 1.258086 -1.840821 23 1 0 0.092383 -1.412953 -1.766543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567743 0.8616547 0.6536614 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9514383496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509809208007E-01 A.U. after 13 cycles Convg = 0.8729D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420736 -0.000904341 0.000370240 2 6 0.001271314 0.003045945 0.002056125 3 6 -0.005097710 -0.002581759 -0.006599420 4 6 0.000372985 0.002497050 0.001165620 5 6 0.000324430 0.000762277 0.003476205 6 6 -0.000322049 -0.000893896 -0.003100071 7 1 0.000171309 0.000126086 0.000283211 8 1 -0.000439134 -0.000943674 -0.000502688 9 1 0.001684395 0.000774107 0.001136199 10 1 0.000063893 -0.000212265 -0.000304959 11 1 -0.000273552 -0.000567153 0.000125058 12 1 -0.000175521 0.000058341 0.000077083 13 1 0.000234798 0.000055962 0.001063241 14 1 0.000040880 0.000155281 0.000053430 15 6 0.002334586 -0.001351617 0.000262178 16 6 0.001342259 0.002094305 -0.000066983 17 6 -0.000224478 -0.000573981 -0.000473792 18 8 0.000049283 0.000023660 0.000101134 19 6 -0.000003311 0.000003548 0.000040458 20 8 -0.000378444 -0.000180778 -0.000217368 21 8 0.000395929 0.000424771 0.000325085 22 1 -0.000515159 -0.001745747 0.002004981 23 1 -0.000435965 -0.000066121 -0.001274967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599420 RMS 0.001500974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005966893 RMS 0.001198502 Search for a saddle point. Step number 43 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.59973 0.00218 0.00299 0.00821 0.01300 Eigenvalues --- 0.01558 0.01825 0.02436 0.02620 0.02749 Eigenvalues --- 0.03549 0.03828 0.04187 0.04480 0.05195 Eigenvalues --- 0.05321 0.05544 0.05953 0.06409 0.06843 Eigenvalues --- 0.07180 0.07636 0.08490 0.09122 0.09349 Eigenvalues --- 0.09987 0.11185 0.11702 0.12401 0.12524 Eigenvalues --- 0.16077 0.16857 0.19405 0.20838 0.21642 Eigenvalues --- 0.23718 0.26264 0.28239 0.28607 0.30539 Eigenvalues --- 0.30796 0.32061 0.32745 0.32978 0.34662 Eigenvalues --- 0.34811 0.35274 0.35777 0.36233 0.36493 Eigenvalues --- 0.37678 0.40227 0.41086 0.46186 0.52472 Eigenvalues --- 0.56187 0.72876 0.76061 0.88969 1.17817 Eigenvalues --- 1.21095 1.23047 3.331521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58707 0.27069 -0.26078 -0.21683 -0.17642 R1 D21 A29 D24 D26 1 0.17364 -0.15791 0.15074 0.14836 0.13602 RFO step: Lambda0=1.029530379D-05 Lambda=-7.54801298D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.03715821 RMS(Int)= 0.00105531 Iteration 2 RMS(Cart)= 0.00138343 RMS(Int)= 0.00014422 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00014421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 -0.00033 0.00000 0.00234 0.00238 2.63993 R2 2.63946 0.00054 0.00000 -0.00466 -0.00464 2.63482 R3 2.07966 0.00000 0.00000 0.00014 0.00014 2.07980 R4 2.63328 0.00000 0.00000 -0.00203 -0.00200 2.63128 R5 2.07964 0.00000 0.00000 0.00101 0.00101 2.08066 R6 2.81320 0.00141 0.00000 -0.00765 -0.00765 2.80555 R7 2.08229 -0.00007 0.00000 0.00062 0.00062 2.08291 R8 4.57428 -0.00160 0.00000 -0.01298 -0.01298 4.56130 R9 2.88095 -0.00124 0.00000 -0.00443 -0.00448 2.87647 R10 2.11973 0.00004 0.00000 0.00162 0.00162 2.12134 R11 2.12967 -0.00012 0.00000 -0.00321 -0.00321 2.12645 R12 2.81398 0.00212 0.00000 0.01360 0.01357 2.82755 R13 2.12798 0.00008 0.00000 0.00083 0.00083 2.12881 R14 2.12265 -0.00050 0.00000 -0.00201 -0.00201 2.12064 R15 2.08446 0.00007 0.00000 -0.00104 -0.00104 2.08342 R16 2.66487 0.00227 0.00000 -0.00341 -0.00345 2.66142 R17 2.81170 0.00018 0.00000 0.00028 0.00035 2.81205 R18 2.05836 0.00277 0.00000 -0.00454 -0.00454 2.05382 R19 2.81587 0.00008 0.00000 -0.00040 -0.00049 2.81538 R20 2.06657 0.00030 0.00000 -0.00233 -0.00233 2.06424 R21 2.66116 -0.00039 0.00000 0.00012 0.00010 2.66126 R22 2.30637 0.00004 0.00000 -0.00012 -0.00012 2.30625 R23 2.66431 -0.00017 0.00000 -0.00276 -0.00268 2.66163 R24 2.30692 -0.00008 0.00000 -0.00079 -0.00079 2.30613 A1 2.06414 0.00095 0.00000 -0.00524 -0.00520 2.05894 A2 2.10221 -0.00063 0.00000 -0.00027 -0.00030 2.10191 A3 2.10314 -0.00021 0.00000 0.00509 0.00506 2.10820 A4 2.06387 -0.00010 0.00000 0.00886 0.00881 2.07268 A5 2.09843 0.00075 0.00000 -0.00938 -0.00951 2.08892 A6 2.11320 -0.00072 0.00000 -0.00261 -0.00274 2.11046 A7 2.09571 -0.00145 0.00000 -0.00235 -0.00237 2.09334 A8 2.10764 0.00084 0.00000 -0.01209 -0.01255 2.09510 A9 2.13525 -0.00173 0.00000 0.01580 0.01573 2.15098 A10 2.03246 0.00001 0.00000 0.00330 0.00313 2.03560 A11 1.43275 0.00422 0.00000 -0.01833 -0.01824 1.41451 A12 1.41067 -0.00060 0.00000 0.03734 0.03725 1.44792 A13 1.98201 0.00144 0.00000 -0.00189 -0.00187 1.98014 A14 1.92743 -0.00032 0.00000 -0.00477 -0.00482 1.92261 A15 1.87251 -0.00081 0.00000 -0.00743 -0.00747 1.86504 A16 1.92040 -0.00044 0.00000 -0.00136 -0.00135 1.91905 A17 1.89647 -0.00009 0.00000 0.02140 0.02136 1.91782 A18 1.86015 0.00014 0.00000 -0.00579 -0.00585 1.85429 A19 1.98286 -0.00076 0.00000 0.00545 0.00545 1.98831 A20 1.89900 0.00054 0.00000 0.00023 0.00021 1.89922 A21 1.92302 -0.00052 0.00000 0.00358 0.00362 1.92665 A22 1.87846 0.00055 0.00000 -0.00546 -0.00548 1.87298 A23 1.91800 0.00055 0.00000 -0.00843 -0.00843 1.90957 A24 1.85766 -0.00030 0.00000 0.00450 0.00448 1.86214 A25 2.10026 -0.00111 0.00000 -0.00264 -0.00268 2.09759 A26 2.08650 0.00040 0.00000 0.00598 0.00595 2.09245 A27 2.02464 0.00040 0.00000 0.00300 0.00292 2.02756 A28 1.86825 -0.00107 0.00000 -0.00134 -0.00170 1.86655 A29 2.18712 0.00368 0.00000 0.00000 0.00018 2.18729 A30 2.11033 -0.00238 0.00000 0.00095 0.00111 2.11145 A31 1.86599 0.00010 0.00000 0.00247 0.00193 1.86791 A32 2.18963 0.00075 0.00000 -0.00832 -0.00806 2.18157 A33 2.10199 -0.00099 0.00000 0.00487 0.00512 2.10711 A34 1.90276 0.00012 0.00000 -0.00091 -0.00176 1.90100 A35 2.35118 -0.00015 0.00000 0.00320 0.00310 2.35428 A36 2.02903 0.00003 0.00000 -0.00135 -0.00145 2.02759 A37 1.88503 0.00012 0.00000 0.00008 -0.00043 1.88460 A38 1.90244 0.00073 0.00000 0.00139 0.00112 1.90356 A39 2.35418 -0.00040 0.00000 0.00144 0.00156 2.35574 A40 2.02657 -0.00034 0.00000 -0.00282 -0.00270 2.02387 A41 1.12046 -0.00597 0.00000 0.01103 0.01103 1.13149 D1 -0.03328 0.00131 0.00000 0.01167 0.01163 -0.02165 D2 2.97678 0.00072 0.00000 -0.01508 -0.01510 2.96167 D3 -2.99871 0.00059 0.00000 0.01388 0.01389 -2.98482 D4 0.01135 0.00000 0.00000 -0.01287 -0.01284 -0.00150 D5 0.58419 0.00035 0.00000 -0.01354 -0.01347 0.57072 D6 -2.97108 -0.00043 0.00000 0.00457 0.00466 -2.96642 D7 -2.73367 0.00102 0.00000 -0.01631 -0.01630 -2.74997 D8 -0.00575 0.00025 0.00000 0.00180 0.00183 -0.00392 D9 -0.56459 -0.00150 0.00000 -0.00845 -0.00842 -0.57301 D10 2.91429 0.00057 0.00000 0.02930 0.02905 2.94334 D11 1.18562 0.00200 0.00000 -0.02433 -0.02438 1.16124 D12 2.70970 -0.00102 0.00000 0.01906 0.01917 2.72888 D13 -0.09461 0.00105 0.00000 0.05681 0.05665 -0.03796 D14 -1.82327 0.00248 0.00000 0.00318 0.00321 -1.82006 D15 0.58787 0.00058 0.00000 -0.00057 -0.00058 0.58728 D16 2.75454 0.00082 0.00000 -0.00750 -0.00747 2.74707 D17 -1.50799 0.00036 0.00000 -0.02110 -0.02103 -1.52902 D18 -2.87695 -0.00124 0.00000 -0.03960 -0.03972 -2.91667 D19 -0.71028 -0.00099 0.00000 -0.04653 -0.04661 -0.75689 D20 1.31038 -0.00145 0.00000 -0.06013 -0.06017 1.25021 D21 -1.55772 0.00039 0.00000 -0.00764 -0.00773 -1.56545 D22 0.60895 0.00063 0.00000 -0.01457 -0.01462 0.59433 D23 2.62961 0.00017 0.00000 -0.02817 -0.02818 2.60143 D24 -0.09372 0.00287 0.00000 0.04245 0.04278 -0.05095 D25 2.01327 0.00351 0.00000 0.03104 0.03113 2.04439 D26 -2.20076 0.00258 0.00000 0.03005 0.02964 -2.17112 D27 -0.05690 0.00080 0.00000 -0.00019 -0.00023 -0.05712 D28 -2.14894 0.00021 0.00000 0.00306 0.00306 -2.14588 D29 2.10382 0.00055 0.00000 -0.00451 -0.00451 2.09930 D30 -2.22737 0.00049 0.00000 0.00856 0.00852 -2.21885 D31 1.96376 -0.00009 0.00000 0.01181 0.01181 1.97557 D32 -0.06666 0.00025 0.00000 0.00424 0.00424 -0.06242 D33 2.02533 0.00062 0.00000 0.00400 0.00397 2.02930 D34 -0.06672 0.00003 0.00000 0.00725 0.00726 -0.05946 D35 -2.09714 0.00038 0.00000 -0.00033 -0.00032 -2.09746 D36 -0.51118 -0.00112 0.00000 0.00433 0.00438 -0.50680 D37 3.03005 -0.00039 0.00000 -0.01392 -0.01386 3.01620 D38 1.59249 -0.00053 0.00000 0.00424 0.00423 1.59672 D39 -1.14947 0.00020 0.00000 -0.01400 -0.01400 -1.16347 D40 -2.67463 -0.00030 0.00000 0.00214 0.00216 -2.67246 D41 0.86661 0.00043 0.00000 -0.01610 -0.01607 0.85054 D42 0.02101 -0.00018 0.00000 -0.04535 -0.04534 -0.02433 D43 2.64005 -0.00079 0.00000 -0.04508 -0.04510 2.59495 D44 -2.61654 0.00033 0.00000 -0.04478 -0.04477 -2.66131 D45 0.00250 -0.00028 0.00000 -0.04450 -0.04452 -0.04202 D46 -0.01111 0.00006 0.00000 0.00852 0.00846 -0.00265 D47 3.12919 -0.00028 0.00000 0.01720 0.01720 -3.13679 D48 2.65320 0.00167 0.00000 0.00768 0.00764 2.66084 D49 -0.48968 0.00133 0.00000 0.01637 0.01638 -0.47330 D50 -1.95938 0.00010 0.00000 0.00975 0.00968 -1.94970 D51 1.75053 -0.00001 0.00000 0.01104 0.01111 1.76163 D52 -0.02442 0.00023 0.00000 0.06820 0.06820 0.04378 D53 3.09355 0.00042 0.00000 0.12099 0.12104 -3.06859 D54 -2.67500 0.00020 0.00000 0.07264 0.07266 -2.60235 D55 0.44297 0.00039 0.00000 0.12543 0.12550 0.56847 D56 0.01741 -0.00019 0.00000 -0.06282 -0.06276 -0.04535 D57 -3.10546 -0.00034 0.00000 -0.10472 -0.10455 3.07318 D58 -0.00427 0.00009 0.00000 0.03442 0.03447 0.03020 D59 3.13834 0.00036 0.00000 0.02757 0.02759 -3.11726 Item Value Threshold Converged? Maximum Force 0.005967 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.220576 0.001800 NO RMS Displacement 0.037397 0.001200 NO Predicted change in Energy=-3.745077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990172 0.678385 -1.120190 2 6 0 1.392648 -0.501642 -0.490012 3 6 0 0.441072 -1.254394 0.193130 4 6 0 -0.690260 -0.576342 0.874650 5 6 0 -1.167013 0.677608 0.155418 6 6 0 -0.357768 1.028536 -1.053222 7 1 0 1.679620 1.216792 -1.788068 8 1 0 2.406075 -0.894920 -0.664882 9 1 0 0.685667 -2.272912 0.536213 10 1 0 -1.546043 -1.290608 1.007369 11 1 0 -0.336851 -0.312721 1.909947 12 1 0 -1.104431 1.549821 0.865606 13 1 0 -2.246105 0.575275 -0.135113 14 1 0 -0.741761 1.856316 -1.671953 15 6 0 -0.752537 -1.792479 -1.556622 16 6 0 -1.137731 -0.609352 -2.216408 17 6 0 -0.307199 -0.507139 -3.449036 18 8 0 0.514786 -1.646886 -3.541597 19 6 0 0.290894 -2.438403 -2.398280 20 8 0 0.955148 -3.458869 -2.316594 21 8 0 -0.177164 0.323587 -4.333568 22 1 0 -1.389074 -2.383378 -0.903267 23 1 0 -2.135667 -0.166822 -2.177490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396988 0.000000 3 C 2.400407 1.392413 0.000000 4 C 2.894405 2.491262 1.484633 0.000000 5 C 2.506117 2.891206 2.513959 1.522162 0.000000 6 C 1.394286 2.392197 2.720901 2.530390 1.496274 7 H 1.100582 2.172629 3.400868 3.990204 3.488722 8 H 2.165035 1.101036 2.174084 3.472598 3.989071 9 H 3.398022 2.165723 1.102231 2.210445 3.504710 10 H 3.851730 3.391242 2.147771 1.122566 2.177925 11 H 3.453262 2.964231 2.106982 1.125271 2.179058 12 H 3.014987 3.504512 3.271761 2.166146 1.126517 13 H 3.384450 3.811329 3.267469 2.183231 1.122194 14 H 2.165999 3.393030 3.814989 3.522168 2.215734 15 C 3.054943 2.721348 2.185376 2.719181 3.033841 16 C 2.718075 3.065103 2.952045 3.123453 2.698644 17 C 2.917561 3.412525 3.792581 4.341173 3.890372 18 O 3.390588 3.375558 3.756017 4.701216 4.679704 19 C 3.440476 2.933665 2.853040 3.891273 4.284436 20 O 4.306911 3.503284 3.379748 4.604386 5.265439 21 O 3.437200 4.232993 4.833552 5.310242 4.610436 22 H 3.883588 3.383738 2.413737 2.629583 3.246499 23 H 3.406337 3.925391 3.666366 3.401833 2.663421 6 7 8 9 10 6 C 0.000000 7 H 2.174027 0.000000 8 H 3.389589 2.499722 0.000000 9 H 3.809805 4.309090 2.510238 0.000000 10 H 3.322116 4.950396 4.309550 2.483433 0.000000 11 H 3.252657 4.481170 3.806881 2.602890 1.798070 12 H 2.123945 3.860549 4.543435 4.233939 2.878047 13 H 2.148066 4.307566 4.907638 4.142238 2.297144 14 H 1.102497 2.507102 4.300274 4.895311 4.210554 15 C 2.892642 3.876166 3.402594 2.584416 2.730489 16 C 2.154999 3.384633 3.879090 3.697179 3.320175 17 C 2.846187 3.110981 3.906884 4.470564 4.691279 18 O 3.756493 3.554202 3.523907 4.129121 5.006699 19 C 3.774866 3.957445 3.140223 2.965550 4.036114 20 O 4.843207 4.760882 3.377451 3.101229 4.691060 21 O 3.360095 3.274909 4.649423 5.585790 5.745003 22 H 3.567525 4.812585 4.083563 2.527619 2.206652 23 H 2.419460 4.077065 4.842059 4.445192 3.428393 11 12 13 14 15 11 H 0.000000 12 H 2.269117 0.000000 13 H 2.935313 1.804050 0.000000 14 H 4.206981 2.581603 2.503197 0.000000 15 C 3.792041 4.142702 3.139696 3.650633 0.000000 16 C 4.213811 3.763236 2.638868 2.555923 1.408361 17 C 5.362591 4.845905 3.989118 2.988777 2.330591 18 O 5.676673 5.680161 4.915755 4.164961 2.359541 19 C 4.844937 5.339084 4.543187 4.476443 1.488072 20 O 5.425049 6.281340 5.592960 5.616604 2.504117 21 O 6.277887 5.421705 4.687311 3.122854 3.538392 22 H 3.648145 4.322035 3.174617 4.357166 1.086836 23 H 4.468128 3.642903 2.175824 2.508312 2.222901 16 17 18 19 20 16 C 0.000000 17 C 1.489833 0.000000 18 O 2.358688 1.408278 0.000000 19 C 2.327977 2.278505 1.408475 0.000000 20 O 3.536937 3.404210 2.231106 1.220350 0.000000 21 O 2.505081 1.220414 2.233556 3.404850 4.433653 22 H 2.221414 3.342404 3.335849 2.249530 2.941012 23 H 1.092349 2.252985 3.328104 3.331221 4.517750 21 22 23 21 O 0.000000 22 H 4.534683 0.000000 23 H 2.953795 2.663488 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 0.867740 -0.749069 1.427941 2 6 0 0.870886 0.647464 1.463494 3 6 0 1.325897 1.344924 0.347551 4 6 0 2.406674 0.772468 -0.494085 5 6 0 2.367244 -0.746752 -0.580069 6 6 0 1.298903 -1.374393 0.258710 7 1 0 0.380694 -1.325974 2.228720 8 1 0 0.381227 1.172785 2.298091 9 1 0 1.166385 2.433076 0.274113 10 1 0 2.370082 1.215580 -1.524846 11 1 0 3.382433 1.105058 -0.042960 12 1 0 3.355201 -1.156471 -0.226359 13 1 0 2.245301 -1.074958 -1.646245 14 1 0 1.155873 -2.460146 0.131506 15 6 0 -0.262226 0.704169 -1.010082 16 6 0 -0.293414 -0.703717 -1.029211 17 6 0 -1.490547 -1.124126 -0.248358 18 8 0 -2.186258 0.024844 0.174846 19 6 0 -1.457952 1.154146 -0.247115 20 8 0 -1.921881 2.237701 0.069006 21 8 0 -1.955649 -2.195677 0.105010 22 1 0 0.181098 1.333372 -1.777402 23 1 0 0.092775 -1.327958 -1.838165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545924 0.8549630 0.6505693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3218345667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508479157331E-01 A.U. after 15 cycles Convg = 0.5820D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004546895 0.000040127 -0.000173767 2 6 0.001412425 -0.001505178 0.000778256 3 6 0.003067089 -0.000638189 -0.005022514 4 6 -0.002417748 0.000421176 0.000672732 5 6 0.002842012 0.003694047 -0.001301745 6 6 -0.000433254 -0.001246129 0.002560900 7 1 -0.000037937 0.000173780 0.000351842 8 1 -0.000203998 -0.000743513 0.000342146 9 1 0.000012839 0.000076792 -0.000026732 10 1 -0.000424763 0.000163147 0.000080556 11 1 -0.000633940 0.001638107 0.000756394 12 1 -0.000389190 -0.000206309 -0.000232612 13 1 -0.000243766 -0.000258052 0.001215577 14 1 -0.000154888 -0.000323756 0.000228624 15 6 0.001228107 0.000488209 -0.004442702 16 6 0.000668493 -0.001606217 0.000156409 17 6 0.001393694 0.001382874 0.000928504 18 8 0.001095412 0.001218016 -0.000018455 19 6 0.000317022 -0.000594880 0.000716721 20 8 -0.000030220 -0.001019397 0.000401257 21 8 -0.001516138 -0.000668178 -0.001000767 22 1 -0.001288288 -0.002916961 0.003041475 23 1 0.000283933 0.002430483 -0.000012100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005022514 RMS 0.001564277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005386426 RMS 0.001363055 Search for a saddle point. Step number 44 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 Eigenvalues --- -0.59578 -0.00114 0.00637 0.00877 0.01290 Eigenvalues --- 0.01585 0.01716 0.02307 0.02629 0.02711 Eigenvalues --- 0.03516 0.03846 0.04233 0.04434 0.05214 Eigenvalues --- 0.05292 0.05542 0.05933 0.06303 0.06786 Eigenvalues --- 0.07147 0.07657 0.08523 0.09170 0.09413 Eigenvalues --- 0.09937 0.11202 0.11713 0.12413 0.12603 Eigenvalues --- 0.16059 0.16851 0.19455 0.20884 0.21687 Eigenvalues --- 0.23697 0.26276 0.28250 0.28704 0.30561 Eigenvalues --- 0.30839 0.32076 0.32752 0.32979 0.34671 Eigenvalues --- 0.34827 0.35282 0.35777 0.36236 0.36507 Eigenvalues --- 0.37720 0.40231 0.41216 0.46191 0.52428 Eigenvalues --- 0.56192 0.72865 0.76074 0.88967 1.17842 Eigenvalues --- 1.21095 1.23048 3.262571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.59405 -0.26121 0.25827 -0.21739 -0.17702 D24 R1 D26 D21 A29 1 0.17661 0.17353 0.15772 -0.14895 0.14602 RFO step: Lambda0=1.580922042D-07 Lambda=-1.25840087D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02817661 RMS(Int)= 0.00047983 Iteration 2 RMS(Cart)= 0.00065402 RMS(Int)= 0.00012683 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 0.00181 0.00000 0.00127 0.00139 2.64132 R2 2.63482 -0.00125 0.00000 -0.00268 -0.00262 2.63219 R3 2.07980 -0.00015 0.00000 0.00020 0.00020 2.08000 R4 2.63128 -0.00247 0.00000 0.00087 0.00094 2.63222 R5 2.08066 0.00002 0.00000 -0.00097 -0.00097 2.07968 R6 2.80555 0.00539 0.00000 0.01098 0.01093 2.81648 R7 2.08291 -0.00008 0.00000 -0.00018 -0.00018 2.08273 R8 4.56130 -0.00093 0.00000 -0.00626 -0.00626 4.55504 R9 2.87647 -0.00061 0.00000 0.00187 0.00174 2.87821 R10 2.12134 0.00023 0.00000 -0.00111 -0.00111 2.12023 R11 2.12645 0.00088 0.00000 0.00270 0.00270 2.12915 R12 2.82755 -0.00366 0.00000 -0.01977 -0.01982 2.80772 R13 2.12881 -0.00033 0.00000 -0.00073 -0.00073 2.12808 R14 2.12064 -0.00006 0.00000 0.00658 0.00658 2.12722 R15 2.08342 -0.00032 0.00000 -0.00021 -0.00021 2.08321 R16 2.66142 0.00078 0.00000 -0.00014 -0.00011 2.66131 R17 2.81205 0.00029 0.00000 0.00499 0.00501 2.81705 R18 2.05382 0.00487 0.00000 0.01058 0.01058 2.06440 R19 2.81538 0.00013 0.00000 -0.00259 -0.00259 2.81279 R20 2.06424 0.00072 0.00000 0.00131 0.00131 2.06555 R21 2.66126 0.00028 0.00000 0.00290 0.00287 2.66413 R22 2.30625 0.00011 0.00000 0.00023 0.00023 2.30648 R23 2.66163 0.00098 0.00000 0.00106 0.00104 2.66267 R24 2.30613 0.00086 0.00000 0.00055 0.00055 2.30668 A1 2.05894 0.00237 0.00000 0.00701 0.00700 2.06594 A2 2.10191 -0.00122 0.00000 0.00008 0.00011 2.10202 A3 2.10820 -0.00099 0.00000 -0.00679 -0.00680 2.10140 A4 2.07268 -0.00196 0.00000 -0.01335 -0.01336 2.05932 A5 2.08892 0.00204 0.00000 0.01202 0.01199 2.10091 A6 2.11046 -0.00010 0.00000 -0.00007 -0.00007 2.11039 A7 2.09334 -0.00142 0.00000 -0.00214 -0.00257 2.09077 A8 2.09510 0.00126 0.00000 0.00055 0.00046 2.09556 A9 2.15098 -0.00242 0.00000 -0.00225 -0.00241 2.14856 A10 2.03560 -0.00005 0.00000 -0.00945 -0.00948 2.02612 A11 1.41451 0.00372 0.00000 0.03717 0.03732 1.45183 A12 1.44792 -0.00069 0.00000 -0.00813 -0.00791 1.44001 A13 1.98014 0.00140 0.00000 -0.00084 -0.00132 1.97882 A14 1.92261 0.00031 0.00000 0.00382 0.00402 1.92663 A15 1.86504 0.00009 0.00000 0.00450 0.00453 1.86957 A16 1.91905 -0.00086 0.00000 0.00097 0.00109 1.92013 A17 1.91782 -0.00127 0.00000 -0.01440 -0.01423 1.90359 A18 1.85429 0.00029 0.00000 0.00634 0.00624 1.86054 A19 1.98831 -0.00099 0.00000 -0.00570 -0.00617 1.98214 A20 1.89922 0.00048 0.00000 0.00169 0.00181 1.90103 A21 1.92665 -0.00055 0.00000 -0.00846 -0.00829 1.91836 A22 1.87298 0.00080 0.00000 0.00958 0.00978 1.88276 A23 1.90957 0.00069 0.00000 0.01176 0.01183 1.92140 A24 1.86214 -0.00036 0.00000 -0.00877 -0.00889 1.85325 A25 2.09759 0.00036 0.00000 0.01722 0.01673 2.11431 A26 2.09245 0.00017 0.00000 0.00029 -0.00006 2.09239 A27 2.02756 -0.00062 0.00000 -0.00057 -0.00089 2.02668 A28 1.86655 0.00003 0.00000 -0.00035 -0.00041 1.86614 A29 2.18729 0.00300 0.00000 0.00656 0.00638 2.19367 A30 2.11145 -0.00236 0.00000 -0.01727 -0.01728 2.09417 A31 1.86791 0.00001 0.00000 0.00100 0.00095 1.86886 A32 2.18157 0.00120 0.00000 0.00955 0.00954 2.19112 A33 2.10711 -0.00101 0.00000 -0.00181 -0.00192 2.10519 A34 1.90100 0.00014 0.00000 0.00023 0.00017 1.90117 A35 2.35428 -0.00030 0.00000 0.00077 0.00079 2.35507 A36 2.02759 0.00017 0.00000 -0.00108 -0.00105 2.02653 A37 1.88460 -0.00003 0.00000 -0.00046 -0.00058 1.88402 A38 1.90356 -0.00014 0.00000 -0.00153 -0.00156 1.90199 A39 2.35574 -0.00061 0.00000 -0.00418 -0.00417 2.35157 A40 2.02387 0.00075 0.00000 0.00571 0.00572 2.02959 A41 1.13149 -0.00502 0.00000 -0.02413 -0.02413 1.10736 D1 -0.02165 0.00159 0.00000 -0.00519 -0.00529 -0.02694 D2 2.96167 0.00144 0.00000 -0.01509 -0.01515 2.94652 D3 -2.98482 0.00066 0.00000 -0.00641 -0.00652 -2.99134 D4 -0.00150 0.00051 0.00000 -0.01631 -0.01638 -0.01788 D5 0.57072 0.00028 0.00000 -0.01391 -0.01408 0.55664 D6 -2.96642 -0.00010 0.00000 0.03480 0.03477 -2.93165 D7 -2.74997 0.00119 0.00000 -0.01195 -0.01211 -2.76208 D8 -0.00392 0.00080 0.00000 0.03676 0.03674 0.03282 D9 -0.57301 -0.00020 0.00000 -0.00499 -0.00495 -0.57796 D10 2.94334 0.00045 0.00000 0.03058 0.03074 2.97408 D11 1.16124 0.00219 0.00000 0.04319 0.04319 1.20443 D12 2.72888 -0.00025 0.00000 0.00392 0.00385 2.73272 D13 -0.03796 0.00040 0.00000 0.03950 0.03953 0.00158 D14 -1.82006 0.00214 0.00000 0.05210 0.05199 -1.76807 D15 0.58728 -0.00014 0.00000 0.04550 0.04557 0.63285 D16 2.74707 -0.00001 0.00000 0.04909 0.04912 2.79619 D17 -1.52902 0.00054 0.00000 0.06095 0.06107 -1.46795 D18 -2.91667 -0.00047 0.00000 0.01313 0.01326 -2.90341 D19 -0.75689 -0.00034 0.00000 0.01672 0.01681 -0.74007 D20 1.25021 0.00020 0.00000 0.02858 0.02877 1.27898 D21 -1.56545 0.00079 0.00000 0.02676 0.02662 -1.53884 D22 0.59433 0.00092 0.00000 0.03034 0.03016 0.62450 D23 2.60143 0.00146 0.00000 0.04221 0.04212 2.64355 D24 -0.05095 0.00227 0.00000 -0.03739 -0.03734 -0.08828 D25 2.04439 0.00256 0.00000 -0.01566 -0.01570 2.02869 D26 -2.17112 0.00183 0.00000 -0.03185 -0.03186 -2.20298 D27 -0.05712 0.00104 0.00000 -0.06290 -0.06279 -0.11991 D28 -2.14588 0.00033 0.00000 -0.07259 -0.07249 -2.21837 D29 2.09930 0.00079 0.00000 -0.05817 -0.05815 2.04115 D30 -2.21885 0.00028 0.00000 -0.06804 -0.06793 -2.28678 D31 1.97557 -0.00043 0.00000 -0.07772 -0.07763 1.89794 D32 -0.06242 0.00003 0.00000 -0.06330 -0.06330 -0.12572 D33 2.02930 0.00118 0.00000 -0.06785 -0.06781 1.96149 D34 -0.05946 0.00047 0.00000 -0.07754 -0.07751 -0.13697 D35 -2.09746 0.00093 0.00000 -0.06312 -0.06318 -2.16063 D36 -0.50680 -0.00055 0.00000 0.05322 0.05327 -0.45353 D37 3.01620 -0.00034 0.00000 0.00626 0.00618 3.02237 D38 1.59672 -0.00001 0.00000 0.05849 0.05852 1.65523 D39 -1.16347 0.00020 0.00000 0.01153 0.01142 -1.15205 D40 -2.67246 0.00035 0.00000 0.05935 0.05952 -2.61294 D41 0.85054 0.00056 0.00000 0.01239 0.01243 0.86296 D42 -0.02433 0.00046 0.00000 -0.00459 -0.00460 -0.02893 D43 2.59495 0.00045 0.00000 0.01085 0.01087 2.60582 D44 -2.66131 0.00003 0.00000 0.02280 0.02291 -2.63840 D45 -0.04202 0.00002 0.00000 0.03824 0.03837 -0.00366 D46 -0.00265 -0.00035 0.00000 -0.01007 -0.01007 -0.01273 D47 -3.13679 -0.00070 0.00000 -0.00832 -0.00840 3.13799 D48 2.66084 0.00188 0.00000 -0.02798 -0.02782 2.63303 D49 -0.47330 0.00153 0.00000 -0.02624 -0.02614 -0.49944 D50 -1.94970 0.00139 0.00000 -0.01776 -0.01773 -1.96744 D51 1.76163 -0.00002 0.00000 0.00743 0.00740 1.76904 D52 0.04378 -0.00042 0.00000 0.01780 0.01782 0.06160 D53 -3.06859 -0.00095 0.00000 0.02176 0.02173 -3.04686 D54 -2.60235 -0.00119 0.00000 -0.00089 -0.00080 -2.60315 D55 0.56847 -0.00172 0.00000 0.00307 0.00311 0.57158 D56 -0.04535 0.00019 0.00000 -0.02407 -0.02409 -0.06944 D57 3.07318 0.00060 0.00000 -0.02716 -0.02715 3.04603 D58 0.03020 0.00009 0.00000 0.02120 0.02119 0.05139 D59 -3.11726 0.00036 0.00000 0.01979 0.01982 -3.09744 Item Value Threshold Converged? Maximum Force 0.005386 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.114492 0.001800 NO RMS Displacement 0.028078 0.001200 NO Predicted change in Energy=-3.749982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984168 0.666245 -1.121353 2 6 0 1.385234 -0.526262 -0.512493 3 6 0 0.424822 -1.264313 0.175320 4 6 0 -0.682390 -0.561318 0.883294 5 6 0 -1.176903 0.679002 0.150597 6 6 0 -0.356368 1.034781 -1.035867 7 1 0 1.669296 1.208413 -1.790810 8 1 0 2.384321 -0.943327 -0.710045 9 1 0 0.660055 -2.280334 0.531777 10 1 0 -1.536938 -1.264512 1.067955 11 1 0 -0.289836 -0.259024 1.895206 12 1 0 -1.157295 1.553909 0.859345 13 1 0 -2.253072 0.543023 -0.150270 14 1 0 -0.741957 1.854072 -1.664625 15 6 0 -0.747529 -1.793741 -1.555171 16 6 0 -1.134786 -0.610057 -2.212619 17 6 0 -0.295598 -0.495259 -3.436589 18 8 0 0.519417 -1.640814 -3.541398 19 6 0 0.304758 -2.432644 -2.395853 20 8 0 0.976412 -3.447994 -2.306909 21 8 0 -0.149965 0.348988 -4.305928 22 1 0 -1.389654 -2.410411 -0.922078 23 1 0 -2.129712 -0.158970 -2.175457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397726 0.000000 3 C 2.391920 1.392909 0.000000 4 C 2.881482 2.494899 1.490419 0.000000 5 C 2.507637 2.908074 2.518453 1.523083 0.000000 6 C 1.392897 2.396654 2.713496 2.517340 1.485784 7 H 1.100690 2.173449 3.395402 3.976582 3.485711 8 H 2.172631 1.100520 2.174061 3.476979 4.006865 9 H 3.394145 2.166369 1.102133 2.209241 3.503910 10 H 3.857054 3.403222 2.155296 1.121977 2.179086 11 H 3.402769 2.945215 2.116447 1.126697 2.170356 12 H 3.049093 3.559986 3.303536 2.168015 1.126131 13 H 3.381998 3.809442 3.247089 2.180565 1.125678 14 H 2.164621 3.393868 3.804089 3.511346 2.205674 15 C 3.039491 2.691163 2.156223 2.732988 3.034545 16 C 2.703659 3.041044 2.926205 3.129171 2.692254 17 C 2.889154 3.372906 3.762490 4.337668 3.876015 18 O 3.375668 3.341575 3.736936 4.710366 4.678661 19 C 3.418927 2.889422 2.826719 3.902452 4.285098 20 O 4.281654 3.453053 3.351742 4.611065 5.263857 21 O 3.395354 4.184859 4.797364 5.295296 4.585207 22 H 3.891086 3.379020 2.410424 2.679316 3.277249 23 H 3.389449 3.905790 3.643292 3.407724 2.649635 6 7 8 9 10 6 C 0.000000 7 H 2.168732 0.000000 8 H 3.395651 2.511832 0.000000 9 H 3.805341 4.310955 2.510538 0.000000 10 H 3.332651 4.956594 4.317489 2.479145 0.000000 11 H 3.204614 4.424735 3.795618 2.616663 1.802946 12 H 2.121981 3.890025 4.608927 4.255759 2.851515 13 H 2.150255 4.303380 4.901836 4.113739 2.294363 14 H 1.102385 2.499387 4.302357 4.887038 4.221913 15 C 2.902279 3.861282 3.353495 2.563868 2.789989 16 C 2.167065 3.368624 3.840952 3.680081 3.369303 17 C 2.847487 3.077645 3.849257 4.455076 4.735356 18 O 3.768752 3.536224 3.461346 4.125472 5.061258 19 C 3.782815 3.935142 3.063429 2.953041 4.093207 20 O 4.846351 4.735881 3.287178 3.085717 4.740699 21 O 3.347568 3.220892 4.585091 5.565327 5.779766 22 H 3.598608 4.817443 4.054649 2.516332 2.301088 23 H 2.422490 4.055879 4.810316 4.428556 3.477546 11 12 13 14 15 11 H 0.000000 12 H 2.261022 0.000000 13 H 2.946447 1.800539 0.000000 14 H 4.164371 2.575466 2.509101 0.000000 15 C 3.803938 4.147837 3.114623 3.649459 0.000000 16 C 4.208490 3.757687 2.614085 2.554709 1.408302 17 C 5.337029 4.837009 3.963538 2.976314 2.330243 18 O 5.667530 5.690707 4.894445 4.162640 2.360855 19 C 4.846788 5.350375 4.521032 4.472834 1.490721 20 O 5.425005 6.292606 5.568561 5.610456 2.504722 21 O 6.232440 5.398758 4.661567 3.097130 3.537660 22 H 3.711489 4.352388 3.172373 4.376837 1.092435 23 H 4.468272 3.617951 2.146950 2.497829 2.228826 16 17 18 19 20 16 C 0.000000 17 C 1.488462 0.000000 18 O 2.358920 1.409798 0.000000 19 C 2.329740 2.279698 1.409023 0.000000 20 O 3.538352 3.407760 2.235778 1.220641 0.000000 21 O 2.504313 1.220538 2.234254 3.404797 4.436425 22 H 2.229737 3.344777 3.331316 2.245783 2.931315 23 H 1.093041 2.251115 3.328594 3.338385 4.525811 21 22 23 21 O 0.000000 22 H 4.538894 0.000000 23 H 2.952343 2.680976 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 0.852139 -0.734428 1.421481 2 6 0 0.817867 0.662534 1.452432 3 6 0 1.289629 1.352869 0.338397 4 6 0 2.413977 0.788744 -0.460948 5 6 0 2.375136 -0.729884 -0.570679 6 6 0 1.323950 -1.359539 0.269616 7 1 0 0.363333 -1.321869 2.213631 8 1 0 0.287182 1.188370 2.260525 9 1 0 1.135295 2.441102 0.256986 10 1 0 2.434367 1.247348 -1.484716 11 1 0 3.370447 1.096604 0.048791 12 1 0 3.370788 -1.144946 -0.247305 13 1 0 2.243255 -1.033301 -1.646642 14 1 0 1.180206 -2.444211 0.135169 15 6 0 -0.261514 0.705880 -1.012403 16 6 0 -0.276619 -0.702159 -1.035069 17 6 0 -1.466212 -1.139167 -0.254421 18 8 0 -2.189036 0.000257 0.153954 19 6 0 -1.466888 1.140527 -0.250560 20 8 0 -1.936877 2.220216 0.070914 21 8 0 -1.908417 -2.215921 0.112687 22 1 0 0.155819 1.351311 -1.788718 23 1 0 0.125157 -1.329086 -1.835242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587506 0.8613361 0.6532232 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8830917765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.507413291004E-01 A.U. after 15 cycles Convg = 0.2961D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541801 0.000120202 0.000094026 2 6 -0.000354539 0.001636504 0.000129958 3 6 -0.000873888 -0.001254730 -0.000356748 4 6 0.000434391 0.000523327 -0.000075633 5 6 -0.001851398 0.000312590 0.004282677 6 6 -0.000226406 -0.001296405 -0.004695594 7 1 0.000275497 0.000009565 0.000222733 8 1 0.000066072 0.000128155 0.000392463 9 1 0.000071929 -0.000397782 -0.000496583 10 1 0.000168373 -0.000068364 -0.000422983 11 1 -0.000428827 -0.000111772 0.000040466 12 1 0.000158350 0.000094896 0.000012374 13 1 0.001436789 0.000508202 0.000832280 14 1 0.000505157 0.000956202 0.000369021 15 6 -0.000046228 -0.003044487 -0.001608067 16 6 0.000000947 0.000018754 -0.000219896 17 6 0.001449619 0.000421984 0.000438063 18 8 0.001629517 0.000953222 0.001488049 19 6 -0.000605011 -0.000114307 -0.000362444 20 8 -0.000416608 0.000105520 -0.000339418 21 8 -0.001657488 -0.000943543 -0.001143548 22 1 0.000149999 0.000179973 0.001562996 23 1 0.000655555 0.001262294 -0.000144189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695594 RMS 0.001127050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003119768 RMS 0.000824157 Search for a saddle point. Step number 45 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 37 38 40 41 42 43 44 45 Eigenvalues --- -0.59486 0.00159 0.00629 0.01080 0.01272 Eigenvalues --- 0.01555 0.01723 0.02350 0.02593 0.02685 Eigenvalues --- 0.03517 0.03894 0.04242 0.04469 0.05137 Eigenvalues --- 0.05293 0.05523 0.05936 0.06302 0.06746 Eigenvalues --- 0.07082 0.07659 0.08565 0.09223 0.09446 Eigenvalues --- 0.09940 0.11218 0.11718 0.12408 0.12599 Eigenvalues --- 0.16051 0.16799 0.19478 0.20860 0.21678 Eigenvalues --- 0.23701 0.26247 0.28231 0.28697 0.30572 Eigenvalues --- 0.30864 0.32080 0.32753 0.32975 0.34676 Eigenvalues --- 0.34834 0.35282 0.35773 0.36235 0.36479 Eigenvalues --- 0.37727 0.40222 0.41236 0.46204 0.52374 Eigenvalues --- 0.56150 0.72871 0.76089 0.89036 1.17841 Eigenvalues --- 1.21095 1.23044 3.252521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59117 0.26250 -0.26129 -0.21752 -0.17740 D24 R1 D26 D21 A29 1 0.17469 0.17382 0.15624 -0.14901 0.14531 RFO step: Lambda0=5.275991612D-06 Lambda=-8.78823799D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.02894611 RMS(Int)= 0.00052949 Iteration 2 RMS(Cart)= 0.00065216 RMS(Int)= 0.00011073 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64132 0.00036 0.00000 -0.00154 -0.00142 2.63989 R2 2.63219 0.00010 0.00000 0.00309 0.00314 2.63533 R3 2.08000 0.00004 0.00000 -0.00027 -0.00027 2.07973 R4 2.63222 0.00041 0.00000 -0.00070 -0.00065 2.63157 R5 2.07968 -0.00006 0.00000 0.00017 0.00017 2.07985 R6 2.81648 0.00063 0.00000 -0.00198 -0.00203 2.81445 R7 2.08273 0.00022 0.00000 0.00006 0.00006 2.08279 R8 4.55504 -0.00017 0.00000 0.01403 0.01403 4.56907 R9 2.87821 -0.00027 0.00000 0.00109 0.00097 2.87918 R10 2.12023 -0.00016 0.00000 0.00046 0.00046 2.12069 R11 2.12915 -0.00014 0.00000 -0.00041 -0.00041 2.12874 R12 2.80772 0.00312 0.00000 0.00182 0.00178 2.80950 R13 2.12808 0.00008 0.00000 0.00027 0.00027 2.12835 R14 2.12722 -0.00166 0.00000 -0.00165 -0.00165 2.12557 R15 2.08321 0.00032 0.00000 0.00050 0.00050 2.08370 R16 2.66131 0.00136 0.00000 0.00065 0.00067 2.66197 R17 2.81705 -0.00009 0.00000 -0.00278 -0.00273 2.81433 R18 2.06440 0.00093 0.00000 -0.00165 -0.00165 2.06276 R19 2.81279 0.00032 0.00000 0.00180 0.00177 2.81455 R20 2.06555 -0.00008 0.00000 0.00056 0.00056 2.06611 R21 2.66413 -0.00046 0.00000 -0.00127 -0.00131 2.66282 R22 2.30648 -0.00004 0.00000 -0.00003 -0.00003 2.30646 R23 2.66267 -0.00055 0.00000 0.00106 0.00107 2.66374 R24 2.30668 -0.00034 0.00000 0.00007 0.00007 2.30675 A1 2.06594 0.00086 0.00000 -0.00209 -0.00214 2.06380 A2 2.10202 -0.00066 0.00000 0.00070 0.00074 2.10276 A3 2.10140 -0.00008 0.00000 0.00147 0.00149 2.10289 A4 2.05932 0.00056 0.00000 0.00313 0.00307 2.06239 A5 2.10091 -0.00011 0.00000 -0.00103 -0.00100 2.09990 A6 2.11039 -0.00042 0.00000 -0.00092 -0.00091 2.10948 A7 2.09077 -0.00156 0.00000 0.00792 0.00757 2.09834 A8 2.09556 0.00121 0.00000 0.00175 0.00165 2.09721 A9 2.14856 -0.00078 0.00000 -0.00716 -0.00710 2.14147 A10 2.02612 0.00007 0.00000 0.00223 0.00215 2.02826 A11 1.45183 0.00271 0.00000 -0.01330 -0.01319 1.43864 A12 1.44001 -0.00116 0.00000 -0.00868 -0.00867 1.43134 A13 1.97882 0.00150 0.00000 0.00145 0.00095 1.97977 A14 1.92663 -0.00038 0.00000 -0.00276 -0.00258 1.92405 A15 1.86957 -0.00053 0.00000 0.00500 0.00513 1.87469 A16 1.92013 -0.00030 0.00000 -0.00068 -0.00054 1.91959 A17 1.90359 -0.00061 0.00000 -0.00107 -0.00093 1.90266 A18 1.86054 0.00023 0.00000 -0.00200 -0.00207 1.85847 A19 1.98214 -0.00044 0.00000 0.00273 0.00223 1.98437 A20 1.90103 0.00023 0.00000 -0.00146 -0.00133 1.89970 A21 1.91836 0.00005 0.00000 0.00064 0.00079 1.91914 A22 1.88276 0.00037 0.00000 -0.00501 -0.00485 1.87791 A23 1.92140 -0.00001 0.00000 -0.00046 -0.00032 1.92108 A24 1.85325 -0.00017 0.00000 0.00351 0.00345 1.85669 A25 2.11431 -0.00145 0.00000 -0.00834 -0.00875 2.10557 A26 2.09239 0.00028 0.00000 -0.00207 -0.00218 2.09021 A27 2.02668 0.00082 0.00000 -0.00025 -0.00033 2.02635 A28 1.86614 -0.00065 0.00000 0.00167 0.00153 1.86767 A29 2.19367 0.00203 0.00000 -0.00065 -0.00064 2.19302 A30 2.09417 -0.00112 0.00000 0.00602 0.00605 2.10022 A31 1.86886 -0.00013 0.00000 -0.00087 -0.00108 1.86778 A32 2.19112 0.00067 0.00000 -0.00098 -0.00088 2.19023 A33 2.10519 -0.00066 0.00000 -0.00017 -0.00009 2.10510 A34 1.90117 0.00013 0.00000 0.00130 0.00097 1.90215 A35 2.35507 -0.00015 0.00000 -0.00204 -0.00198 2.35309 A36 2.02653 0.00004 0.00000 0.00131 0.00138 2.02791 A37 1.88402 0.00007 0.00000 0.00106 0.00073 1.88475 A38 1.90199 0.00064 0.00000 0.00026 0.00013 1.90213 A39 2.35157 -0.00017 0.00000 0.00118 0.00125 2.35281 A40 2.02959 -0.00047 0.00000 -0.00143 -0.00137 2.02822 A41 1.10736 0.00019 0.00000 0.00780 0.00780 1.11515 D1 -0.02694 0.00076 0.00000 0.00484 0.00482 -0.02212 D2 2.94652 0.00086 0.00000 0.01261 0.01264 2.95916 D3 -2.99134 0.00002 0.00000 0.00417 0.00411 -2.98723 D4 -0.01788 0.00012 0.00000 0.01194 0.01193 -0.00595 D5 0.55664 0.00016 0.00000 0.01466 0.01453 0.57117 D6 -2.93165 -0.00086 0.00000 -0.02122 -0.02127 -2.95292 D7 -2.76208 0.00084 0.00000 0.01524 0.01517 -2.74692 D8 0.03282 -0.00018 0.00000 -0.02064 -0.02063 0.01218 D9 -0.57796 -0.00071 0.00000 0.00986 0.00997 -0.56799 D10 2.97408 0.00004 0.00000 -0.02356 -0.02349 2.95059 D11 1.20443 0.00128 0.00000 -0.00765 -0.00764 1.19680 D12 2.73272 -0.00085 0.00000 0.00205 0.00211 2.73483 D13 0.00158 -0.00009 0.00000 -0.03137 -0.03135 -0.02978 D14 -1.76807 0.00114 0.00000 -0.01546 -0.01550 -1.78357 D15 0.63285 -0.00011 0.00000 -0.04736 -0.04736 0.58549 D16 2.79619 0.00031 0.00000 -0.04931 -0.04936 2.74683 D17 -1.46795 0.00009 0.00000 -0.05031 -0.05029 -1.51824 D18 -2.90341 -0.00056 0.00000 -0.01540 -0.01535 -2.91876 D19 -0.74007 -0.00014 0.00000 -0.01735 -0.01735 -0.75742 D20 1.27898 -0.00036 0.00000 -0.01835 -0.01828 1.26069 D21 -1.53884 -0.00047 0.00000 -0.03274 -0.03273 -1.57156 D22 0.62450 -0.00005 0.00000 -0.03469 -0.03472 0.58977 D23 2.64355 -0.00026 0.00000 -0.03569 -0.03566 2.60789 D24 -0.08828 0.00265 0.00000 -0.01033 -0.01026 -0.09855 D25 2.02869 0.00242 0.00000 -0.01167 -0.01177 2.01692 D26 -2.20298 0.00215 0.00000 -0.00482 -0.00479 -2.20777 D27 -0.11991 0.00074 0.00000 0.06353 0.06357 -0.05634 D28 -2.21837 0.00039 0.00000 0.06915 0.06921 -2.14916 D29 2.04115 0.00043 0.00000 0.06541 0.06539 2.10654 D30 -2.28678 0.00037 0.00000 0.06661 0.06667 -2.22011 D31 1.89794 0.00002 0.00000 0.07223 0.07231 1.97026 D32 -0.12572 0.00006 0.00000 0.06849 0.06849 -0.05723 D33 1.96149 0.00061 0.00000 0.07003 0.07001 2.03150 D34 -0.13697 0.00026 0.00000 0.07565 0.07566 -0.06132 D35 -2.16063 0.00030 0.00000 0.07191 0.07183 -2.08880 D36 -0.45353 -0.00087 0.00000 -0.05127 -0.05126 -0.50479 D37 3.02237 0.00019 0.00000 -0.01640 -0.01643 3.00594 D38 1.65523 -0.00060 0.00000 -0.05489 -0.05491 1.60033 D39 -1.15205 0.00046 0.00000 -0.02002 -0.02008 -1.17213 D40 -2.61294 -0.00060 0.00000 -0.05376 -0.05368 -2.66662 D41 0.86296 0.00046 0.00000 -0.01889 -0.01886 0.84411 D42 -0.02893 0.00040 0.00000 0.02130 0.02130 -0.00762 D43 2.60582 -0.00008 0.00000 0.01726 0.01725 2.62306 D44 -2.63840 0.00043 0.00000 0.00602 0.00604 -2.63236 D45 -0.00366 -0.00004 0.00000 0.00198 0.00199 -0.00167 D46 -0.01273 0.00006 0.00000 0.00593 0.00590 -0.00683 D47 3.13799 -0.00031 0.00000 0.00450 0.00448 -3.14072 D48 2.63303 0.00116 0.00000 0.01783 0.01784 2.65087 D49 -0.49944 0.00080 0.00000 0.01640 0.01642 -0.48302 D50 -1.96744 -0.00018 0.00000 0.00882 0.00881 -1.95863 D51 1.76904 -0.00045 0.00000 -0.00673 -0.00671 1.76233 D52 0.06160 -0.00072 0.00000 -0.04189 -0.04188 0.01972 D53 -3.04686 -0.00133 0.00000 -0.06501 -0.06499 -3.11185 D54 -2.60315 -0.00073 0.00000 -0.03782 -0.03781 -2.64095 D55 0.57158 -0.00134 0.00000 -0.06094 -0.06091 0.51066 D56 -0.06944 0.00075 0.00000 0.04546 0.04547 -0.02397 D57 3.04603 0.00122 0.00000 0.06362 0.06367 3.10970 D58 0.05139 -0.00050 0.00000 -0.03218 -0.03218 0.01921 D59 -3.09744 -0.00021 0.00000 -0.03103 -0.03104 -3.12847 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.136597 0.001800 NO RMS Displacement 0.028908 0.001200 NO Predicted change in Energy=-4.522688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988946 0.656207 -1.126800 2 6 0 1.389697 -0.525738 -0.499158 3 6 0 0.429799 -1.261649 0.190970 4 6 0 -0.697576 -0.568883 0.874524 5 6 0 -1.163522 0.688740 0.151592 6 6 0 -0.354958 1.020863 -1.051018 7 1 0 1.675456 1.190986 -1.800532 8 1 0 2.395206 -0.936177 -0.677587 9 1 0 0.660539 -2.280216 0.543172 10 1 0 -1.559889 -1.273686 1.012534 11 1 0 -0.344928 -0.289242 1.907191 12 1 0 -1.095036 1.561892 0.859694 13 1 0 -2.248709 0.591239 -0.127769 14 1 0 -0.735113 1.843521 -1.679149 15 6 0 -0.742593 -1.798077 -1.556166 16 6 0 -1.139595 -0.612312 -2.204751 17 6 0 -0.314799 -0.493602 -3.439223 18 8 0 0.539317 -1.610736 -3.529054 19 6 0 0.320249 -2.418514 -2.394837 20 8 0 0.999804 -3.429273 -2.313450 21 8 0 -0.222249 0.328775 -4.336334 22 1 0 -1.377500 -2.419601 -0.922043 23 1 0 -2.136070 -0.165065 -2.155776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396972 0.000000 3 C 2.393185 1.392568 0.000000 4 C 2.889723 2.499114 1.489344 0.000000 5 C 2.503689 2.901268 2.518777 1.523598 0.000000 6 C 1.394558 2.395902 2.714450 2.520395 1.486725 7 H 1.100545 2.173103 3.396051 3.985517 3.481786 8 H 2.171416 1.100612 2.173281 3.479836 3.999055 9 H 3.394001 2.167099 1.102165 2.209736 3.506456 10 H 3.846790 3.397748 2.152665 1.122220 2.179322 11 H 3.446476 2.975797 2.119243 1.126482 2.169948 12 H 3.018179 3.518320 3.277910 2.167578 1.126274 13 H 3.388908 3.824077 3.272491 2.180937 1.124803 14 H 2.164990 3.394199 3.807420 3.513168 2.206506 15 C 3.034154 2.698661 2.171346 2.724188 3.045960 16 C 2.702185 3.051862 2.936685 3.111142 2.691776 17 C 2.892941 3.398576 3.784524 4.331350 3.874559 18 O 3.333470 3.328759 3.737972 4.691147 4.662017 19 C 3.392489 2.884426 2.834914 3.891764 4.282628 20 O 4.254339 3.445894 3.360896 4.607181 5.264451 21 O 3.446057 4.248821 4.842633 5.308933 4.599679 22 H 3.886204 3.379782 2.417846 2.667416 3.295491 23 H 3.391018 3.912225 3.646012 3.378618 2.645521 6 7 8 9 10 6 C 0.000000 7 H 2.171012 0.000000 8 H 3.396006 2.510751 0.000000 9 H 3.803919 4.309554 2.511128 0.000000 10 H 3.312863 4.945241 4.314301 2.482680 0.000000 11 H 3.235348 4.474398 3.822034 2.614477 1.801575 12 H 2.119256 3.858756 4.559098 4.236039 2.877491 13 H 2.150177 4.307773 4.919477 4.142360 2.291879 14 H 1.102648 2.500276 4.304503 4.887921 4.200285 15 C 2.889958 3.852425 3.370543 2.570692 2.746120 16 C 2.148027 3.367461 3.864187 3.684220 3.311342 17 C 2.828204 3.079652 3.894436 4.472443 4.687954 18 O 3.723668 3.482563 3.468461 4.128672 5.014608 19 C 3.753807 3.901060 3.074364 2.960882 4.056565 20 O 4.820045 4.697487 3.292222 3.097697 4.718130 21 O 3.360044 3.282526 4.673072 5.603189 5.741737 22 H 3.591521 4.809223 4.061233 2.513938 2.255875 23 H 2.408169 4.061134 4.828263 4.424841 3.405762 11 12 13 14 15 11 H 0.000000 12 H 2.255351 0.000000 13 H 2.922446 1.802280 0.000000 14 H 4.190795 2.579648 2.503192 0.000000 15 C 3.798626 4.153310 3.165049 3.643682 0.000000 16 C 4.200469 3.757655 2.644338 2.543812 1.408656 17 C 5.350403 4.828510 3.985300 2.955786 2.330358 18 O 5.664009 5.656659 4.918387 4.120463 2.360229 19 C 4.845999 5.332788 4.560456 4.448701 1.489277 20 O 5.429725 6.274466 5.612002 5.587006 2.504043 21 O 6.275237 5.411195 4.678403 3.101309 3.538869 22 H 3.689065 4.371117 3.233425 4.377224 1.091563 23 H 4.441995 3.627560 2.167371 2.494850 2.228910 16 17 18 19 20 16 C 0.000000 17 C 1.489396 0.000000 18 O 2.359953 1.409103 0.000000 19 C 2.330160 2.280200 1.409590 0.000000 20 O 3.538943 3.407889 2.235357 1.220677 0.000000 21 O 2.504159 1.220524 2.234588 3.407537 4.439414 22 H 2.228954 3.342903 3.335410 2.247549 2.933773 23 H 1.093339 2.252155 3.336698 3.341959 4.529197 21 22 23 21 O 0.000000 22 H 4.532721 0.000000 23 H 2.943030 2.679638 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 0.833443 -0.705845 1.438448 2 6 0 0.842185 0.691095 1.442124 3 6 0 1.325737 1.348389 0.313679 4 6 0 2.417335 0.741246 -0.497453 5 6 0 2.365542 -0.780868 -0.540315 6 6 0 1.283941 -1.365678 0.295441 7 1 0 0.329708 -1.263044 2.242799 8 1 0 0.339760 1.247681 2.247808 9 1 0 1.184169 2.435810 0.203037 10 1 0 2.402147 1.155046 -1.540486 11 1 0 3.395536 1.062461 -0.040393 12 1 0 3.345336 -1.188966 -0.163548 13 1 0 2.263827 -1.131770 -1.604131 14 1 0 1.124104 -2.451729 0.191617 15 6 0 -0.255200 0.694352 -1.023339 16 6 0 -0.281788 -0.714054 -1.022852 17 6 0 -1.482110 -1.127061 -0.243781 18 8 0 -2.168192 0.025968 0.186786 19 6 0 -1.444922 1.152814 -0.253717 20 8 0 -1.903789 2.241594 0.052962 21 8 0 -1.965062 -2.197246 0.089597 22 1 0 0.168587 1.322406 -1.809128 23 1 0 0.118185 -1.356757 -1.811740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568875 0.8618634 0.6534634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8983678629 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.511905345828E-01 A.U. after 15 cycles Convg = 0.3656D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078852 0.000073455 0.000148623 2 6 0.000089710 0.001429955 0.000741432 3 6 -0.001823186 -0.001740399 -0.002356922 4 6 0.000268403 0.001117436 0.000189332 5 6 -0.001427040 0.000441656 0.003940968 6 6 0.000648217 -0.000518405 -0.003694846 7 1 0.000255392 0.000061120 0.000261093 8 1 -0.000048158 -0.000106539 0.000145746 9 1 0.000404902 0.000015405 0.000040493 10 1 0.000094843 -0.000053679 -0.000178420 11 1 -0.000118124 -0.000140171 -0.000014607 12 1 -0.000172457 0.000090441 0.000036673 13 1 0.001149582 0.000309659 0.000740636 14 1 0.000252416 0.000520359 0.000137562 15 6 0.000551281 -0.002347489 -0.001065842 16 6 0.000322722 0.000105979 -0.000257810 17 6 0.000904612 0.000104060 0.000244443 18 8 0.000569134 0.000466092 0.000798536 19 6 -0.000271648 0.000073472 -0.000254472 20 8 -0.000293499 0.000090020 -0.000224147 21 8 -0.000746549 -0.000454241 -0.000470511 22 1 0.000116681 -0.000357598 0.001532997 23 1 0.000351619 0.000819411 -0.000440960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940968 RMS 0.000977211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003204641 RMS 0.000835074 Search for a saddle point. Step number 46 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 Eigenvalues --- -0.59281 0.00185 0.00313 0.01172 0.01224 Eigenvalues --- 0.01497 0.01661 0.02397 0.02592 0.02676 Eigenvalues --- 0.03524 0.03877 0.04269 0.04519 0.05098 Eigenvalues --- 0.05298 0.05568 0.05910 0.06255 0.06763 Eigenvalues --- 0.07218 0.07647 0.08636 0.09289 0.09458 Eigenvalues --- 0.09876 0.11221 0.11720 0.12412 0.12651 Eigenvalues --- 0.16045 0.16777 0.19493 0.20881 0.21716 Eigenvalues --- 0.23724 0.26265 0.28246 0.28864 0.30602 Eigenvalues --- 0.31014 0.32087 0.32755 0.32980 0.34685 Eigenvalues --- 0.34843 0.35293 0.35774 0.36250 0.36516 Eigenvalues --- 0.37732 0.40299 0.41315 0.46270 0.52390 Eigenvalues --- 0.56193 0.72852 0.76082 0.88961 1.17951 Eigenvalues --- 1.21096 1.23057 3.226081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58872 0.26778 -0.26145 -0.21817 -0.17779 D24 R1 D26 D21 A29 1 0.17564 0.17378 0.15689 -0.14870 0.14468 RFO step: Lambda0=4.541631182D-06 Lambda=-4.32136226D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.03839440 RMS(Int)= 0.00067664 Iteration 2 RMS(Cart)= 0.00114590 RMS(Int)= 0.00009937 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00009937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00052 0.00000 -0.00168 -0.00161 2.63828 R2 2.63533 -0.00020 0.00000 -0.00116 -0.00118 2.63415 R3 2.07973 0.00003 0.00000 0.00034 0.00034 2.08007 R4 2.63157 0.00013 0.00000 0.00367 0.00376 2.63533 R5 2.07985 -0.00003 0.00000 0.00001 0.00001 2.07986 R6 2.81445 0.00106 0.00000 -0.00084 -0.00080 2.81365 R7 2.08279 0.00008 0.00000 0.00119 0.00119 2.08398 R8 4.56907 -0.00034 0.00000 -0.00449 -0.00449 4.56458 R9 2.87918 -0.00034 0.00000 -0.00030 -0.00036 2.87882 R10 2.12069 -0.00006 0.00000 -0.00042 -0.00042 2.12027 R11 2.12874 -0.00009 0.00000 -0.00065 -0.00065 2.12809 R12 2.80950 0.00285 0.00000 0.01369 0.01360 2.82310 R13 2.12835 0.00008 0.00000 0.00031 0.00031 2.12866 R14 2.12557 -0.00132 0.00000 -0.00922 -0.00922 2.11635 R15 2.08370 0.00022 0.00000 -0.00071 -0.00071 2.08300 R16 2.66197 0.00116 0.00000 0.00142 0.00147 2.66345 R17 2.81433 -0.00001 0.00000 0.00555 0.00559 2.81992 R18 2.06276 0.00113 0.00000 -0.00364 -0.00364 2.05911 R19 2.81455 0.00010 0.00000 -0.00287 -0.00288 2.81167 R20 2.06611 -0.00001 0.00000 -0.00282 -0.00282 2.06329 R21 2.66282 -0.00057 0.00000 -0.00154 -0.00159 2.66123 R22 2.30646 -0.00002 0.00000 0.00021 0.00021 2.30667 R23 2.66374 -0.00050 0.00000 -0.00433 -0.00436 2.65938 R24 2.30675 -0.00025 0.00000 -0.00038 -0.00038 2.30637 A1 2.06380 0.00098 0.00000 -0.00051 -0.00063 2.06317 A2 2.10276 -0.00072 0.00000 -0.00283 -0.00276 2.09999 A3 2.10289 -0.00015 0.00000 0.00313 0.00318 2.10607 A4 2.06239 0.00040 0.00000 0.00411 0.00410 2.06649 A5 2.09990 0.00009 0.00000 -0.00578 -0.00579 2.09412 A6 2.10948 -0.00048 0.00000 0.00052 0.00052 2.11001 A7 2.09834 -0.00172 0.00000 -0.00451 -0.00473 2.09361 A8 2.09721 0.00123 0.00000 0.00063 0.00060 2.09781 A9 2.14147 -0.00079 0.00000 0.00664 0.00658 2.14805 A10 2.02826 0.00008 0.00000 -0.00325 -0.00323 2.02503 A11 1.43864 0.00320 0.00000 0.02859 0.02855 1.46719 A12 1.43134 -0.00123 0.00000 -0.01719 -0.01712 1.41422 A13 1.97977 0.00160 0.00000 0.00396 0.00378 1.98354 A14 1.92405 -0.00042 0.00000 0.00240 0.00247 1.92653 A15 1.87469 -0.00064 0.00000 0.00061 0.00065 1.87535 A16 1.91959 -0.00028 0.00000 -0.00747 -0.00741 1.91219 A17 1.90266 -0.00060 0.00000 -0.00208 -0.00204 1.90062 A18 1.85847 0.00025 0.00000 0.00270 0.00265 1.86112 A19 1.98437 -0.00063 0.00000 -0.00163 -0.00197 1.98241 A20 1.89970 0.00035 0.00000 0.00247 0.00253 1.90223 A21 1.91914 -0.00002 0.00000 0.00679 0.00690 1.92605 A22 1.87791 0.00038 0.00000 0.00188 0.00200 1.87990 A23 1.92108 0.00022 0.00000 -0.00809 -0.00799 1.91309 A24 1.85669 -0.00026 0.00000 -0.00141 -0.00147 1.85523 A25 2.10557 -0.00129 0.00000 -0.01234 -0.01257 2.09299 A26 2.09021 0.00037 0.00000 0.00474 0.00485 2.09507 A27 2.02635 0.00063 0.00000 0.00624 0.00635 2.03270 A28 1.86767 -0.00074 0.00000 -0.00567 -0.00577 1.86190 A29 2.19302 0.00230 0.00000 0.01295 0.01254 2.20556 A30 2.10022 -0.00137 0.00000 -0.02306 -0.02305 2.07718 A31 1.86778 -0.00001 0.00000 0.00285 0.00270 1.87049 A32 2.19023 0.00071 0.00000 0.01004 0.00996 2.20020 A33 2.10510 -0.00074 0.00000 0.00043 0.00022 2.10532 A34 1.90215 0.00013 0.00000 0.00108 0.00092 1.90306 A35 2.35309 -0.00015 0.00000 0.00011 0.00010 2.35319 A36 2.02791 0.00002 0.00000 -0.00102 -0.00103 2.02687 A37 1.88475 0.00002 0.00000 -0.00056 -0.00074 1.88401 A38 1.90213 0.00060 0.00000 0.00314 0.00311 1.90523 A39 2.35281 -0.00021 0.00000 -0.00209 -0.00207 2.35074 A40 2.02822 -0.00039 0.00000 -0.00105 -0.00103 2.02719 A41 1.11515 -0.00068 0.00000 -0.01580 -0.01580 1.09935 D1 -0.02212 0.00087 0.00000 0.00788 0.00783 -0.01429 D2 2.95916 0.00092 0.00000 -0.00001 -0.00004 2.95912 D3 -2.98723 0.00014 0.00000 0.00890 0.00886 -2.97837 D4 -0.00595 0.00018 0.00000 0.00101 0.00099 -0.00495 D5 0.57117 0.00017 0.00000 0.01784 0.01780 0.58897 D6 -2.95292 -0.00057 0.00000 0.01512 0.01512 -2.93780 D7 -2.74692 0.00084 0.00000 0.01619 0.01614 -2.73078 D8 0.01218 0.00011 0.00000 0.01347 0.01345 0.02563 D9 -0.56799 -0.00084 0.00000 -0.00719 -0.00722 -0.57520 D10 2.95059 0.00039 0.00000 0.01525 0.01523 2.96582 D11 1.19680 0.00172 0.00000 0.03385 0.03383 1.23062 D12 2.73483 -0.00094 0.00000 0.00135 0.00133 2.73616 D13 -0.02978 0.00029 0.00000 0.02379 0.02378 -0.00600 D14 -1.78357 0.00162 0.00000 0.04239 0.04237 -1.74120 D15 0.58549 0.00010 0.00000 -0.02212 -0.02214 0.56335 D16 2.74683 0.00058 0.00000 -0.02719 -0.02720 2.71963 D17 -1.51824 0.00030 0.00000 -0.02239 -0.02237 -1.54062 D18 -2.91876 -0.00083 0.00000 -0.04287 -0.04287 -2.96163 D19 -0.75742 -0.00034 0.00000 -0.04794 -0.04793 -0.80535 D20 1.26069 -0.00063 0.00000 -0.04314 -0.04310 1.21759 D21 -1.57156 -0.00054 0.00000 -0.04640 -0.04646 -1.61802 D22 0.58977 -0.00005 0.00000 -0.05147 -0.05152 0.53826 D23 2.60789 -0.00034 0.00000 -0.04667 -0.04669 2.56120 D24 -0.09855 0.00271 0.00000 -0.05955 -0.05966 -0.15821 D25 2.01692 0.00259 0.00000 -0.04430 -0.04412 1.97280 D26 -2.20777 0.00221 0.00000 -0.05035 -0.05041 -2.25819 D27 -0.05634 0.00056 0.00000 0.04344 0.04346 -0.01288 D28 -2.14916 0.00025 0.00000 0.04037 0.04042 -2.10874 D29 2.10654 0.00038 0.00000 0.03685 0.03684 2.14338 D30 -2.22011 0.00016 0.00000 0.04314 0.04316 -2.17695 D31 1.97026 -0.00015 0.00000 0.04007 0.04012 2.01038 D32 -0.05723 -0.00003 0.00000 0.03655 0.03653 -0.02069 D33 2.03150 0.00036 0.00000 0.04531 0.04529 2.07679 D34 -0.06132 0.00005 0.00000 0.04224 0.04225 -0.01906 D35 -2.08880 0.00018 0.00000 0.03872 0.03867 -2.05013 D36 -0.50479 -0.00072 0.00000 -0.04510 -0.04503 -0.54982 D37 3.00594 0.00002 0.00000 -0.04235 -0.04232 2.96362 D38 1.60033 -0.00042 0.00000 -0.04170 -0.04169 1.55863 D39 -1.17213 0.00033 0.00000 -0.03894 -0.03898 -1.21111 D40 -2.66662 -0.00040 0.00000 -0.04658 -0.04651 -2.71313 D41 0.84411 0.00035 0.00000 -0.04382 -0.04380 0.80031 D42 -0.00762 0.00013 0.00000 0.01803 0.01803 0.01040 D43 2.62306 -0.00022 0.00000 0.04377 0.04375 2.66682 D44 -2.63236 0.00034 0.00000 0.05678 0.05703 -2.57533 D45 -0.00167 -0.00001 0.00000 0.08251 0.08276 0.08108 D46 -0.00683 0.00000 0.00000 0.00160 0.00160 -0.00523 D47 -3.14072 -0.00029 0.00000 0.00094 0.00080 -3.13992 D48 2.65087 0.00109 0.00000 -0.02225 -0.02185 2.62902 D49 -0.48302 0.00080 0.00000 -0.02292 -0.02266 -0.50567 D50 -1.95863 -0.00008 0.00000 -0.01242 -0.01243 -1.97105 D51 1.76233 -0.00022 0.00000 0.02449 0.02450 1.78683 D52 0.01972 -0.00022 0.00000 -0.03209 -0.03211 -0.01239 D53 -3.11185 -0.00054 0.00000 -0.05451 -0.05459 3.11675 D54 -2.64095 -0.00038 0.00000 -0.05965 -0.05953 -2.70049 D55 0.51066 -0.00071 0.00000 -0.08207 -0.08201 0.42865 D56 -0.02397 0.00022 0.00000 0.03307 0.03302 0.00905 D57 3.10970 0.00047 0.00000 0.05080 0.05078 -3.12271 D58 0.01921 -0.00013 0.00000 -0.02179 -0.02175 -0.00254 D59 -3.12847 0.00009 0.00000 -0.02127 -0.02112 3.13359 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.194354 0.001800 NO RMS Displacement 0.038727 0.001200 NO Predicted change in Energy=-2.314441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002595 0.655118 -1.115848 2 6 0 1.386109 -0.527744 -0.481102 3 6 0 0.412332 -1.265443 0.191471 4 6 0 -0.719395 -0.566773 0.860753 5 6 0 -1.149013 0.714038 0.156680 6 6 0 -0.339184 1.028489 -1.058680 7 1 0 1.703918 1.181240 -1.781387 8 1 0 2.392385 -0.940769 -0.648954 9 1 0 0.640592 -2.279587 0.559663 10 1 0 -1.600122 -1.254901 0.959139 11 1 0 -0.388957 -0.314431 1.907328 12 1 0 -1.043899 1.578217 0.871524 13 1 0 -2.233719 0.662938 -0.117251 14 1 0 -0.713391 1.842095 -1.701347 15 6 0 -0.723359 -1.817716 -1.551004 16 6 0 -1.148819 -0.636121 -2.190790 17 6 0 -0.353682 -0.502959 -3.441305 18 8 0 0.543647 -1.584482 -3.532447 19 6 0 0.349099 -2.405428 -2.406103 20 8 0 1.051533 -3.401210 -2.338515 21 8 0 -0.325096 0.298336 -4.361662 22 1 0 -1.338655 -2.481460 -0.944241 23 1 0 -2.138442 -0.181994 -2.109892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396120 0.000000 3 C 2.397092 1.394559 0.000000 4 C 2.892269 2.497047 1.488921 0.000000 5 C 2.500444 2.894068 2.521380 1.523406 0.000000 6 C 1.393931 2.394179 2.718415 2.524607 1.493922 7 H 1.100726 2.170800 3.398032 3.988596 3.480459 8 H 2.167109 1.100617 2.175394 3.478831 3.991107 9 H 3.398658 2.169778 1.102794 2.207703 3.510964 10 H 3.837692 3.394204 2.153926 1.121998 2.173513 11 H 3.466416 2.983447 2.119116 1.126137 2.167995 12 H 2.998316 3.488496 3.266418 2.169424 1.126436 13 H 3.386884 3.827958 3.288700 2.182167 1.119926 14 H 2.167102 3.393087 3.808780 3.516680 2.216878 15 C 3.046832 2.694173 2.151980 2.716881 3.083366 16 C 2.729722 3.059516 2.916918 3.082390 2.708052 17 C 2.930594 3.433699 3.790148 4.318046 3.880609 18 O 3.326619 3.337236 3.739866 4.683077 4.664542 19 C 3.385079 2.882137 2.837421 3.898036 4.306189 20 O 4.236875 3.437838 3.372078 4.626612 5.291849 21 O 3.524963 4.320808 4.870342 5.308248 4.611622 22 H 3.917783 3.384647 2.415470 2.703241 3.385143 23 H 3.399265 3.898071 3.602303 3.314586 2.630436 6 7 8 9 10 6 C 0.000000 7 H 2.172534 0.000000 8 H 3.392244 2.501862 0.000000 9 H 3.810821 4.311438 2.514352 0.000000 10 H 3.297791 4.935782 4.315641 2.496069 0.000000 11 H 3.256242 4.497085 3.829196 2.595768 1.802905 12 H 2.127091 3.840055 4.523847 4.221069 2.888533 13 H 2.146900 4.306154 4.924979 4.168732 2.288704 14 H 1.102274 2.507293 4.300897 4.892208 4.178022 15 C 2.913907 3.865034 3.360147 2.555112 2.717773 16 C 2.169817 3.407128 3.874300 3.669873 3.241700 17 C 2.832392 3.134577 3.940785 4.489179 4.634969 18 O 3.704933 3.472990 3.485216 4.151859 4.987857 19 C 3.752475 3.884584 3.067217 2.982712 4.055617 20 O 4.816046 4.662064 3.272044 3.134700 4.744727 21 O 3.382752 3.399153 4.764902 5.638943 5.687632 22 H 3.651271 4.834608 4.047417 2.493972 2.279400 23 H 2.409906 4.090239 4.820630 4.387420 3.295432 11 12 13 14 15 11 H 0.000000 12 H 2.254763 0.000000 13 H 2.908146 1.797522 0.000000 14 H 4.216444 2.607400 2.492222 0.000000 15 C 3.785730 4.183749 3.238901 3.662911 0.000000 16 C 4.180365 3.780486 2.676588 2.563339 1.409436 17 C 5.352071 4.838201 3.992892 2.942129 2.332056 18 O 5.663385 5.649596 4.942491 4.083443 2.363434 19 C 4.850019 5.343474 4.617863 4.434751 1.492235 20 O 5.443381 6.284098 5.678397 5.568948 2.505567 21 O 6.299190 5.435164 4.668061 3.100199 3.540634 22 H 3.705318 4.457002 3.372282 4.433654 1.089636 23 H 4.383639 3.631145 2.166473 2.508908 2.233921 16 17 18 19 20 16 C 0.000000 17 C 1.487872 0.000000 18 O 2.358787 1.408261 0.000000 19 C 2.328211 2.277044 1.407285 0.000000 20 O 3.536819 3.404501 2.232469 1.220476 0.000000 21 O 2.502881 1.220635 2.233231 3.404276 4.435637 22 H 2.234994 3.334661 3.323619 2.234130 2.915980 23 H 1.091846 2.249678 3.344285 3.349517 4.537793 21 22 23 21 O 0.000000 22 H 4.520325 0.000000 23 H 2.930769 2.699249 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 0.848811 -0.652855 1.468735 2 6 0 0.869054 0.742129 1.416203 3 6 0 1.333419 1.355432 0.253010 4 6 0 2.409727 0.710594 -0.548632 5 6 0 2.375183 -0.811806 -0.505383 6 6 0 1.278263 -1.360784 0.347373 7 1 0 0.349824 -1.170368 2.302276 8 1 0 0.380433 1.329544 2.208383 9 1 0 1.209825 2.442125 0.111662 10 1 0 2.363919 1.057239 -1.614755 11 1 0 3.396059 1.064887 -0.136548 12 1 0 3.352513 -1.189002 -0.091369 13 1 0 2.290717 -1.229112 -1.541219 14 1 0 1.098097 -2.445992 0.277581 15 6 0 -0.264588 0.693610 -1.027374 16 6 0 -0.282827 -0.715650 -1.014576 17 6 0 -1.483065 -1.132396 -0.240292 18 8 0 -2.158450 0.016804 0.214012 19 6 0 -1.452112 1.144434 -0.244234 20 8 0 -1.917329 2.230886 0.060328 21 8 0 -1.984888 -2.204236 0.058511 22 1 0 0.110882 1.327680 -1.830047 23 1 0 0.141866 -1.370884 -1.777749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561354 0.8571681 0.6512198 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5455244944 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512205740096E-01 A.U. after 15 cycles Convg = 0.3465D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001660500 -0.000378874 -0.000927111 2 6 0.000306536 0.000171829 0.000498150 3 6 -0.000981199 -0.001119084 -0.002758496 4 6 -0.001067672 0.002077380 0.000451715 5 6 0.003079846 0.002098222 -0.001275327 6 6 -0.001475581 -0.002137316 0.001509051 7 1 0.000014414 0.000101291 0.000193994 8 1 0.000087123 -0.000383122 0.000637725 9 1 0.000443113 0.000265721 -0.000413554 10 1 0.000303986 -0.000735983 0.000101645 11 1 -0.000140583 -0.000246704 0.000194397 12 1 0.000354038 -0.000076830 -0.000384874 13 1 -0.001706438 -0.000487433 0.000479831 14 1 0.000054823 0.000125260 0.000547067 15 6 0.002664585 -0.001255613 -0.003488488 16 6 0.001222244 0.001373428 0.001159890 17 6 -0.000188879 0.000773526 0.000019985 18 8 0.000565469 0.000020569 -0.000473401 19 6 0.000443830 -0.000171523 0.000781197 20 8 -0.000010047 -0.000573011 0.000130691 21 8 -0.000105540 0.000313336 0.000060386 22 1 -0.001559814 0.000149817 0.003494951 23 1 -0.000643755 0.000095114 -0.000539424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494951 RMS 0.001163267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007069731 RMS 0.001026020 Search for a saddle point. Step number 47 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 Eigenvalues --- -0.59207 0.00062 0.00770 0.01121 0.01177 Eigenvalues --- 0.01473 0.01677 0.02345 0.02682 0.02739 Eigenvalues --- 0.03534 0.03872 0.04281 0.04464 0.05078 Eigenvalues --- 0.05296 0.05572 0.05918 0.06307 0.06751 Eigenvalues --- 0.07275 0.07657 0.08641 0.09305 0.09528 Eigenvalues --- 0.09902 0.11260 0.11749 0.12422 0.12682 Eigenvalues --- 0.16019 0.16682 0.19445 0.20876 0.21717 Eigenvalues --- 0.23740 0.26259 0.28216 0.28794 0.30594 Eigenvalues --- 0.31071 0.32090 0.32754 0.32982 0.34685 Eigenvalues --- 0.34840 0.35297 0.35773 0.36252 0.36468 Eigenvalues --- 0.37707 0.40293 0.41352 0.46291 0.52238 Eigenvalues --- 0.56116 0.72830 0.76048 0.88857 1.17953 Eigenvalues --- 1.21096 1.23055 3.201011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.59011 0.27055 -0.26145 -0.21845 0.18743 R4 R1 D26 D21 A29 1 -0.17797 0.17386 0.16623 -0.14410 0.13935 RFO step: Lambda0=3.320629421D-05 Lambda=-4.78022053D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.02736265 RMS(Int)= 0.00046872 Iteration 2 RMS(Cart)= 0.00055620 RMS(Int)= 0.00010355 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63828 0.00037 0.00000 0.00188 0.00198 2.64027 R2 2.63415 -0.00019 0.00000 0.00032 0.00043 2.63458 R3 2.08007 -0.00006 0.00000 -0.00066 -0.00066 2.07941 R4 2.63533 -0.00131 0.00000 -0.00371 -0.00372 2.63161 R5 2.07986 0.00013 0.00000 0.00037 0.00037 2.08024 R6 2.81365 0.00140 0.00000 0.00189 0.00181 2.81546 R7 2.08398 -0.00029 0.00000 -0.00021 -0.00021 2.08377 R8 4.56458 -0.00264 0.00000 0.00151 0.00151 4.56609 R9 2.87882 -0.00071 0.00000 -0.00168 -0.00178 2.87704 R10 2.12027 0.00022 0.00000 0.00189 0.00189 2.12216 R11 2.12809 0.00008 0.00000 -0.00089 -0.00089 2.12720 R12 2.82310 -0.00265 0.00000 -0.01575 -0.01575 2.80736 R13 2.12866 -0.00027 0.00000 -0.00043 -0.00043 2.12822 R14 2.11635 0.00156 0.00000 0.00949 0.00949 2.12585 R15 2.08300 -0.00025 0.00000 0.00081 0.00081 2.08380 R16 2.66345 0.00092 0.00000 -0.00218 -0.00216 2.66129 R17 2.81992 0.00020 0.00000 -0.00271 -0.00270 2.81722 R18 2.05911 0.00389 0.00000 0.01018 0.01018 2.06929 R19 2.81167 -0.00005 0.00000 0.00115 0.00115 2.81282 R20 2.06329 0.00058 0.00000 0.00249 0.00249 2.06578 R21 2.66123 0.00086 0.00000 0.00256 0.00254 2.66376 R22 2.30667 0.00016 0.00000 0.00010 0.00010 2.30677 R23 2.65938 0.00094 0.00000 0.00405 0.00404 2.66343 R24 2.30637 0.00047 0.00000 0.00038 0.00038 2.30675 A1 2.06317 0.00065 0.00000 -0.00251 -0.00256 2.06061 A2 2.09999 -0.00035 0.00000 0.00401 0.00404 2.10404 A3 2.10607 -0.00022 0.00000 -0.00056 -0.00055 2.10552 A4 2.06649 -0.00119 0.00000 -0.00367 -0.00386 2.06263 A5 2.09412 0.00127 0.00000 0.00683 0.00689 2.10101 A6 2.11001 -0.00013 0.00000 -0.00511 -0.00505 2.10496 A7 2.09361 -0.00013 0.00000 0.01476 0.01448 2.10809 A8 2.09781 0.00013 0.00000 -0.00626 -0.00620 2.09161 A9 2.14805 -0.00196 0.00000 -0.01044 -0.01037 2.13768 A10 2.02503 -0.00007 0.00000 -0.00363 -0.00351 2.02153 A11 1.46719 0.00162 0.00000 -0.00998 -0.00985 1.45734 A12 1.41422 0.00056 0.00000 0.00641 0.00635 1.42057 A13 1.98354 0.00040 0.00000 -0.00216 -0.00274 1.98081 A14 1.92653 -0.00013 0.00000 -0.01296 -0.01281 1.91371 A15 1.87535 -0.00061 0.00000 0.00240 0.00260 1.87794 A16 1.91219 -0.00014 0.00000 0.00754 0.00769 1.91988 A17 1.90062 0.00051 0.00000 0.00952 0.00965 1.91027 A18 1.86112 -0.00005 0.00000 -0.00429 -0.00443 1.85669 A19 1.98241 -0.00055 0.00000 -0.00015 -0.00065 1.98176 A20 1.90223 0.00043 0.00000 0.00074 0.00090 1.90313 A21 1.92605 -0.00061 0.00000 -0.01014 -0.01004 1.91601 A22 1.87990 0.00026 0.00000 -0.00752 -0.00741 1.87249 A23 1.91309 0.00051 0.00000 0.01321 0.01342 1.92651 A24 1.85523 0.00000 0.00000 0.00414 0.00408 1.85931 A25 2.09299 0.00048 0.00000 0.00373 0.00347 2.09647 A26 2.09507 -0.00002 0.00000 -0.00406 -0.00400 2.09107 A27 2.03270 -0.00060 0.00000 -0.00426 -0.00415 2.02856 A28 1.86190 -0.00003 0.00000 0.00386 0.00381 1.86571 A29 2.20556 0.00105 0.00000 0.00224 0.00209 2.20765 A30 2.07718 -0.00029 0.00000 0.00694 0.00682 2.08400 A31 1.87049 0.00024 0.00000 -0.00075 -0.00072 1.86976 A32 2.20020 0.00009 0.00000 0.00089 0.00087 2.20106 A33 2.10532 -0.00032 0.00000 0.00282 0.00279 2.10811 A34 1.90306 -0.00015 0.00000 -0.00092 -0.00093 1.90213 A35 2.35319 -0.00024 0.00000 -0.00196 -0.00196 2.35123 A36 2.02687 0.00038 0.00000 0.00294 0.00294 2.02981 A37 1.88401 0.00005 0.00000 0.00027 0.00026 1.88427 A38 1.90523 -0.00012 0.00000 -0.00246 -0.00243 1.90280 A39 2.35074 -0.00024 0.00000 0.00018 0.00016 2.35090 A40 2.02719 0.00036 0.00000 0.00225 0.00223 2.02942 A41 1.09935 -0.00707 0.00000 0.00911 0.00911 1.10845 D1 -0.01429 0.00096 0.00000 0.01340 0.01346 -0.00083 D2 2.95912 0.00059 0.00000 -0.00001 0.00004 2.95917 D3 -2.97837 0.00043 0.00000 0.00758 0.00755 -2.97082 D4 -0.00495 0.00007 0.00000 -0.00583 -0.00587 -0.01083 D5 0.58897 0.00023 0.00000 -0.00086 -0.00098 0.58800 D6 -2.93780 -0.00034 0.00000 -0.01534 -0.01545 -2.95325 D7 -2.73078 0.00075 0.00000 0.00547 0.00543 -2.72535 D8 0.02563 0.00017 0.00000 -0.00901 -0.00905 0.01659 D9 -0.57520 -0.00052 0.00000 0.01522 0.01537 -0.55983 D10 2.96582 -0.00031 0.00000 0.00209 0.00219 2.96802 D11 1.23062 0.00019 0.00000 0.00526 0.00526 1.23589 D12 2.73616 -0.00029 0.00000 0.02755 0.02763 2.76379 D13 -0.00600 -0.00008 0.00000 0.01443 0.01445 0.00845 D14 -1.74120 0.00042 0.00000 0.01760 0.01752 -1.72368 D15 0.56335 0.00020 0.00000 -0.05378 -0.05385 0.50950 D16 2.71963 0.00021 0.00000 -0.05544 -0.05554 2.66408 D17 -1.54062 -0.00026 0.00000 -0.06606 -0.06609 -1.60670 D18 -2.96163 0.00005 0.00000 -0.04199 -0.04198 -3.00361 D19 -0.80535 0.00005 0.00000 -0.04366 -0.04368 -0.84903 D20 1.21759 -0.00042 0.00000 -0.05428 -0.05422 1.16337 D21 -1.61802 0.00155 0.00000 -0.03917 -0.03916 -1.65718 D22 0.53826 0.00155 0.00000 -0.04083 -0.04086 0.49740 D23 2.56120 0.00108 0.00000 -0.05146 -0.05140 2.50980 D24 -0.15821 0.00128 0.00000 -0.01423 -0.01416 -0.17237 D25 1.97280 0.00170 0.00000 -0.00612 -0.00619 1.96662 D26 -2.25819 0.00114 0.00000 -0.00882 -0.00882 -2.26701 D27 -0.01288 0.00070 0.00000 0.06301 0.06292 0.05004 D28 -2.10874 0.00041 0.00000 0.07214 0.07212 -2.03662 D29 2.14338 0.00050 0.00000 0.07246 0.07235 2.21573 D30 -2.17695 0.00069 0.00000 0.07576 0.07579 -2.10116 D31 2.01038 0.00040 0.00000 0.08489 0.08499 2.09536 D32 -0.02069 0.00049 0.00000 0.08521 0.08522 0.06453 D33 2.07679 0.00053 0.00000 0.07132 0.07123 2.14802 D34 -0.01906 0.00025 0.00000 0.08045 0.08043 0.06136 D35 -2.05013 0.00034 0.00000 0.08077 0.08066 -1.96947 D36 -0.54982 -0.00064 0.00000 -0.03979 -0.03986 -0.58968 D37 2.96362 -0.00020 0.00000 -0.02577 -0.02583 2.93779 D38 1.55863 -0.00025 0.00000 -0.04421 -0.04428 1.51435 D39 -1.21111 0.00019 0.00000 -0.03019 -0.03026 -1.24137 D40 -2.71313 0.00016 0.00000 -0.03653 -0.03653 -2.74966 D41 0.80031 0.00060 0.00000 -0.02251 -0.02250 0.77781 D42 0.01040 0.00018 0.00000 0.00080 0.00081 0.01121 D43 2.66682 0.00012 0.00000 0.00774 0.00774 2.67456 D44 -2.57533 -0.00099 0.00000 -0.02529 -0.02527 -2.60060 D45 0.08108 -0.00105 0.00000 -0.01835 -0.01834 0.06275 D46 -0.00523 -0.00024 0.00000 0.00023 0.00022 -0.00500 D47 -3.13992 -0.00044 0.00000 0.00673 0.00671 -3.13321 D48 2.62902 0.00133 0.00000 0.02236 0.02240 2.65142 D49 -0.50567 0.00112 0.00000 0.02885 0.02888 -0.47679 D50 -1.97105 0.00161 0.00000 0.01851 0.01854 -1.95252 D51 1.78683 0.00017 0.00000 -0.00933 -0.00935 1.77747 D52 -0.01239 -0.00007 0.00000 -0.00155 -0.00155 -0.01394 D53 3.11675 0.00006 0.00000 0.00509 0.00508 3.12183 D54 -2.70049 -0.00013 0.00000 -0.00748 -0.00747 -2.70796 D55 0.42865 0.00000 0.00000 -0.00083 -0.00084 0.42782 D56 0.00905 -0.00008 0.00000 0.00171 0.00170 0.01075 D57 -3.12271 -0.00018 0.00000 -0.00351 -0.00353 -3.12623 D58 -0.00254 0.00020 0.00000 -0.00122 -0.00122 -0.00375 D59 3.13359 0.00036 0.00000 -0.00637 -0.00636 3.12723 Item Value Threshold Converged? Maximum Force 0.007070 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.125531 0.001800 NO RMS Displacement 0.027316 0.001200 NO Predicted change in Energy=-2.360254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992239 0.641875 -1.138566 2 6 0 1.383425 -0.530194 -0.486406 3 6 0 0.413263 -1.255861 0.200249 4 6 0 -0.735852 -0.566625 0.851578 5 6 0 -1.136975 0.729384 0.160667 6 6 0 -0.348435 1.017189 -1.065036 7 1 0 1.682605 1.158833 -1.821923 8 1 0 2.384463 -0.954948 -0.657569 9 1 0 0.649957 -2.262173 0.583940 10 1 0 -1.615119 -1.263430 0.901400 11 1 0 -0.442832 -0.348623 1.916350 12 1 0 -0.977471 1.588895 0.870695 13 1 0 -2.236485 0.709885 -0.076419 14 1 0 -0.726414 1.829248 -1.708184 15 6 0 -0.718143 -1.825509 -1.552602 16 6 0 -1.151944 -0.644364 -2.185061 17 6 0 -0.350847 -0.494352 -3.430576 18 8 0 0.559397 -1.566744 -3.522280 19 6 0 0.365026 -2.398859 -2.401439 20 8 0 1.071717 -3.392062 -2.336697 21 8 0 -0.323784 0.317450 -4.341797 22 1 0 -1.325689 -2.493116 -0.932713 23 1 0 -2.145626 -0.196445 -2.101580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.393541 1.392588 0.000000 4 C 2.899559 2.506564 1.489879 0.000000 5 C 2.495840 2.890961 2.519127 1.522465 0.000000 6 C 1.394157 2.393438 2.710698 2.516340 1.485589 7 H 1.100376 2.173920 3.395756 3.996717 3.473489 8 H 2.172439 1.100814 2.170722 3.487791 3.988360 9 H 3.393770 2.164109 1.102682 2.206123 3.510229 10 H 3.819681 3.384510 2.146160 1.123000 2.179132 11 H 3.517531 3.023477 2.121551 1.125667 2.174019 12 H 2.968793 3.450520 3.236707 2.169104 1.126206 13 H 3.399624 3.848329 3.310871 2.177741 1.124950 14 H 2.165200 3.392806 3.802483 3.506092 2.207003 15 C 3.030646 2.689090 2.162652 2.713887 3.104543 16 C 2.710550 3.053942 2.917791 3.065999 2.718428 17 C 2.889325 3.417181 3.787697 4.300034 3.874604 18 O 3.278329 3.312098 3.738346 4.669962 4.659827 19 C 3.351761 2.862935 2.842103 3.892445 4.313502 20 O 4.208857 3.422138 3.381274 4.627688 5.301082 21 O 3.478198 4.300827 4.862996 5.284178 4.593817 22 H 3.904270 3.375137 2.416268 2.691276 3.408166 23 H 3.387680 3.895430 3.601207 3.293272 2.644296 6 7 8 9 10 6 C 0.000000 7 H 2.172111 0.000000 8 H 3.394715 2.513244 0.000000 9 H 3.803962 4.307879 2.501738 0.000000 10 H 3.266892 4.915163 4.303743 2.495764 0.000000 11 H 3.280704 4.556818 3.871213 2.575107 1.800348 12 H 2.114140 3.809350 4.484343 4.190641 2.922891 13 H 2.153261 4.313654 4.945965 4.195325 2.288274 14 H 1.102700 2.503152 4.305009 4.887531 4.142992 15 C 2.907806 3.839586 3.344417 2.574332 2.672569 16 C 2.158898 3.379062 3.864695 3.678521 3.181826 17 C 2.807230 3.075014 3.922198 4.499238 4.577760 18 O 3.679527 3.403173 3.451338 4.165677 4.938569 19 C 3.736895 3.837841 3.033824 3.002059 4.014838 20 O 4.803691 4.620479 3.237637 3.159849 4.715446 21 O 3.350732 3.329158 4.746276 5.644955 5.626530 22 H 3.646199 4.814276 4.025778 2.501349 2.227076 23 H 2.403586 4.070668 4.814790 4.392554 3.230756 11 12 13 14 15 11 H 0.000000 12 H 2.265659 0.000000 13 H 2.882492 1.804107 0.000000 14 H 4.238017 2.602195 2.489165 0.000000 15 C 3.780293 4.194970 3.303438 3.658077 0.000000 16 C 4.172754 3.788870 2.730676 2.554848 1.408293 17 C 5.349703 4.820115 4.031896 2.916643 2.331024 18 O 5.662771 5.623011 4.987380 4.059190 2.361927 19 C 4.847618 5.330229 4.673100 4.421395 1.490809 20 O 5.444702 6.268689 5.734024 5.557912 2.504495 21 O 6.294620 5.404994 4.691042 3.063260 3.539407 22 H 3.673614 4.476198 3.438314 4.432078 1.095021 23 H 4.366513 3.658750 2.220578 2.504467 2.234487 16 17 18 19 20 16 C 0.000000 17 C 1.488478 0.000000 18 O 2.359582 1.409602 0.000000 19 C 2.329435 2.280076 1.409425 0.000000 20 O 3.538008 3.408370 2.236038 1.220679 0.000000 21 O 2.502488 1.220688 2.236472 3.408487 4.441659 22 H 2.239742 3.344353 3.334302 2.241552 2.920073 23 H 1.093163 2.253045 3.348620 3.353195 4.540764 21 22 23 21 O 0.000000 22 H 4.530447 0.000000 23 H 2.932877 2.704301 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 0.813261 -0.646555 1.458827 2 6 0 0.846959 0.749489 1.414003 3 6 0 1.335020 1.358847 0.260841 4 6 0 2.403421 0.710628 -0.550375 5 6 0 2.387642 -0.809680 -0.470923 6 6 0 1.269743 -1.349760 0.344914 7 1 0 0.291955 -1.167538 2.275922 8 1 0 0.342817 1.343772 2.191473 9 1 0 1.223774 2.447648 0.126512 10 1 0 2.317463 1.040252 -1.620463 11 1 0 3.393799 1.095156 -0.178333 12 1 0 3.347317 -1.162927 0.000863 13 1 0 2.361674 -1.244828 -1.507978 14 1 0 1.094113 -2.435979 0.272583 15 6 0 -0.267201 0.698366 -1.032881 16 6 0 -0.272023 -0.709892 -1.024161 17 6 0 -1.466384 -1.139408 -0.246610 18 8 0 -2.149036 0.004436 0.214460 19 6 0 -1.453145 1.140629 -0.245193 20 8 0 -1.927390 2.223919 0.057510 21 8 0 -1.953504 -2.217661 0.053660 22 1 0 0.120902 1.343301 -1.828184 23 1 0 0.161867 -1.360392 -1.788094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571593 0.8633488 0.6540076 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0249395921 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512779928592E-01 A.U. after 14 cycles Convg = 0.5530D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001079991 0.000232110 0.000154506 2 6 -0.000392371 0.000371807 -0.000091430 3 6 -0.000408696 -0.001594771 -0.000765545 4 6 0.000510829 -0.000298676 0.000311748 5 6 -0.002543111 -0.000466219 0.003435224 6 6 0.001758545 0.001155086 -0.003442221 7 1 0.000221242 -0.000080502 0.000091162 8 1 0.000247899 0.000487574 0.000636460 9 1 -0.000003260 -0.000220460 -0.000521488 10 1 -0.000205611 0.000339421 0.000331715 11 1 -0.000066118 0.000599966 -0.000042632 12 1 -0.000379278 0.000144450 0.000294494 13 1 0.001532738 0.000298173 0.000237240 14 1 0.000123752 0.000215358 -0.000050173 15 6 -0.000102484 -0.003304217 -0.001032829 16 6 -0.000010576 0.000256236 0.000591876 17 6 0.000542806 -0.000237432 0.000214573 18 8 -0.000206015 0.000081671 0.000299897 19 6 -0.000262424 0.000243066 -0.000617626 20 8 -0.000125070 0.000429207 -0.000211909 21 8 0.000074788 -0.000385177 0.000060622 22 1 0.000649958 0.002044026 0.000603462 23 1 0.000122448 -0.000310695 -0.000487127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442221 RMS 0.000961238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003396324 RMS 0.000691245 Search for a saddle point. Step number 48 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 29 30 31 32 33 34 35 36 42 43 46 47 48 Eigenvalues --- -0.59339 -0.00076 0.00899 0.01090 0.01126 Eigenvalues --- 0.01470 0.01760 0.02404 0.02690 0.02735 Eigenvalues --- 0.03554 0.03846 0.04310 0.04490 0.05046 Eigenvalues --- 0.05309 0.05585 0.05946 0.06358 0.06744 Eigenvalues --- 0.07308 0.07661 0.08690 0.09292 0.09560 Eigenvalues --- 0.09904 0.11256 0.11755 0.12419 0.12709 Eigenvalues --- 0.16006 0.16654 0.19418 0.20883 0.21729 Eigenvalues --- 0.23750 0.26280 0.28235 0.28873 0.30601 Eigenvalues --- 0.31154 0.32092 0.32751 0.32981 0.34686 Eigenvalues --- 0.34839 0.35304 0.35774 0.36254 0.36512 Eigenvalues --- 0.37676 0.40319 0.41361 0.46312 0.52263 Eigenvalues --- 0.56171 0.72753 0.76022 0.88739 1.17969 Eigenvalues --- 1.21096 1.23060 3.198441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.58931 0.27831 -0.26180 -0.21896 0.18877 R4 R1 D26 D21 A29 1 -0.17849 0.17401 0.16533 -0.14635 0.13943 RFO step: Lambda0=1.699968339D-05 Lambda=-7.71218288D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03062015 RMS(Int)= 0.00052804 Iteration 2 RMS(Cart)= 0.00073212 RMS(Int)= 0.00012018 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64027 0.00072 0.00000 0.00072 0.00086 2.64113 R2 2.63458 -0.00049 0.00000 -0.00095 -0.00090 2.63367 R3 2.07941 0.00004 0.00000 0.00037 0.00037 2.07978 R4 2.63161 0.00037 0.00000 -0.00094 -0.00086 2.63075 R5 2.08024 -0.00006 0.00000 -0.00007 -0.00007 2.08017 R6 2.81546 0.00121 0.00000 0.00176 0.00173 2.81719 R7 2.08377 0.00002 0.00000 0.00046 0.00046 2.08423 R8 4.56609 0.00039 0.00000 -0.00093 -0.00093 4.56515 R9 2.87704 0.00032 0.00000 0.00013 -0.00001 2.87703 R10 2.12216 -0.00003 0.00000 0.00028 0.00028 2.12244 R11 2.12720 0.00006 0.00000 -0.00004 -0.00004 2.12716 R12 2.80736 0.00340 0.00000 0.01467 0.01459 2.82194 R13 2.12822 0.00024 0.00000 0.00082 0.00082 2.12904 R14 2.12585 -0.00155 0.00000 -0.00751 -0.00751 2.11834 R15 2.08380 0.00015 0.00000 -0.00089 -0.00089 2.08291 R16 2.66129 -0.00014 0.00000 -0.00018 -0.00018 2.66111 R17 2.81722 0.00006 0.00000 0.00037 0.00037 2.81759 R18 2.06929 -0.00128 0.00000 -0.00682 -0.00682 2.06247 R19 2.81282 0.00005 0.00000 0.00067 0.00067 2.81348 R20 2.06578 -0.00028 0.00000 -0.00188 -0.00188 2.06390 R21 2.66376 -0.00081 0.00000 -0.00227 -0.00227 2.66149 R22 2.30677 -0.00030 0.00000 -0.00015 -0.00015 2.30661 R23 2.66343 -0.00074 0.00000 -0.00213 -0.00213 2.66130 R24 2.30675 -0.00043 0.00000 -0.00036 -0.00036 2.30639 A1 2.06061 0.00081 0.00000 0.00070 0.00054 2.06114 A2 2.10404 -0.00065 0.00000 -0.00322 -0.00312 2.10091 A3 2.10552 -0.00008 0.00000 0.00235 0.00242 2.10794 A4 2.06263 0.00075 0.00000 0.00414 0.00401 2.06664 A5 2.10101 -0.00039 0.00000 -0.00635 -0.00629 2.09473 A6 2.10496 -0.00029 0.00000 0.00252 0.00260 2.10756 A7 2.10809 -0.00149 0.00000 0.00235 0.00207 2.11017 A8 2.09161 0.00092 0.00000 -0.00049 -0.00037 2.09123 A9 2.13768 0.00009 0.00000 0.00081 0.00083 2.13851 A10 2.02153 0.00029 0.00000 -0.00164 -0.00150 2.02002 A11 1.45734 0.00195 0.00000 -0.00043 -0.00032 1.45702 A12 1.42057 -0.00117 0.00000 -0.00171 -0.00174 1.41883 A13 1.98081 0.00099 0.00000 0.00101 0.00039 1.98120 A14 1.91371 -0.00008 0.00000 0.00387 0.00407 1.91779 A15 1.87794 0.00003 0.00000 0.01270 0.01286 1.89080 A16 1.91988 -0.00019 0.00000 -0.01055 -0.01038 1.90951 A17 1.91027 -0.00096 0.00000 -0.00696 -0.00681 1.90345 A18 1.85669 0.00015 0.00000 0.00036 0.00016 1.85684 A19 1.98176 -0.00017 0.00000 -0.00103 -0.00171 1.98005 A20 1.90313 -0.00003 0.00000 0.00183 0.00198 1.90510 A21 1.91601 0.00026 0.00000 0.00471 0.00493 1.92094 A22 1.87249 0.00019 0.00000 0.00102 0.00125 1.87374 A23 1.92651 -0.00006 0.00000 -0.00538 -0.00518 1.92133 A24 1.85931 -0.00020 0.00000 -0.00118 -0.00127 1.85804 A25 2.09647 -0.00129 0.00000 -0.01651 -0.01685 2.07962 A26 2.09107 0.00046 0.00000 0.00562 0.00571 2.09677 A27 2.02856 0.00070 0.00000 0.00505 0.00518 2.03373 A28 1.86571 -0.00041 0.00000 -0.00086 -0.00087 1.86484 A29 2.20765 0.00037 0.00000 0.00917 0.00917 2.21682 A30 2.08400 0.00007 0.00000 -0.00554 -0.00556 2.07843 A31 1.86976 -0.00009 0.00000 -0.00087 -0.00087 1.86890 A32 2.20106 0.00017 0.00000 -0.00007 -0.00008 2.20099 A33 2.10811 -0.00016 0.00000 -0.00059 -0.00059 2.10751 A34 1.90213 0.00024 0.00000 0.00110 0.00109 1.90322 A35 2.35123 0.00014 0.00000 0.00133 0.00133 2.35256 A36 2.02981 -0.00038 0.00000 -0.00243 -0.00243 2.02738 A37 1.88427 -0.00014 0.00000 -0.00060 -0.00060 1.88367 A38 1.90280 0.00041 0.00000 0.00120 0.00120 1.90400 A39 2.35090 0.00007 0.00000 0.00031 0.00031 2.35121 A40 2.02942 -0.00048 0.00000 -0.00152 -0.00152 2.02790 A41 1.10845 0.00275 0.00000 0.00942 0.00942 1.11787 D1 -0.00083 0.00038 0.00000 0.00416 0.00407 0.00324 D2 2.95917 0.00081 0.00000 0.00641 0.00637 2.96553 D3 -2.97082 -0.00008 0.00000 0.00501 0.00490 -2.96592 D4 -0.01083 0.00035 0.00000 0.00725 0.00720 -0.00362 D5 0.58800 -0.00006 0.00000 0.01866 0.01852 0.60652 D6 -2.95325 -0.00029 0.00000 0.00320 0.00315 -2.95010 D7 -2.72535 0.00035 0.00000 0.01724 0.01711 -2.70823 D8 0.01659 0.00012 0.00000 0.00178 0.00174 0.01833 D9 -0.55983 -0.00051 0.00000 0.00806 0.00811 -0.55172 D10 2.96802 0.00026 0.00000 0.00778 0.00785 2.97586 D11 1.23589 0.00113 0.00000 0.00993 0.00993 1.24582 D12 2.76379 -0.00094 0.00000 0.00677 0.00675 2.77054 D13 0.00845 -0.00016 0.00000 0.00649 0.00649 0.01494 D14 -1.72368 0.00070 0.00000 0.00863 0.00858 -1.71510 D15 0.50950 0.00004 0.00000 -0.04827 -0.04826 0.46124 D16 2.66408 0.00045 0.00000 -0.05838 -0.05843 2.60565 D17 -1.60670 0.00061 0.00000 -0.04903 -0.04896 -1.65566 D18 -3.00361 -0.00055 0.00000 -0.04781 -0.04781 -3.05141 D19 -0.84903 -0.00015 0.00000 -0.05791 -0.05798 -0.90701 D20 1.16337 0.00001 0.00000 -0.04856 -0.04851 1.11486 D21 -1.65718 -0.00093 0.00000 -0.04960 -0.04960 -1.70678 D22 0.49740 -0.00052 0.00000 -0.05970 -0.05977 0.43763 D23 2.50980 -0.00036 0.00000 -0.05035 -0.05030 2.45950 D24 -0.17237 0.00196 0.00000 -0.02239 -0.02227 -0.19464 D25 1.96662 0.00151 0.00000 -0.01961 -0.01973 1.94688 D26 -2.26701 0.00160 0.00000 -0.02085 -0.02085 -2.28786 D27 0.05004 0.00008 0.00000 0.06816 0.06822 0.11825 D28 -2.03662 -0.00002 0.00000 0.06626 0.06636 -1.97027 D29 2.21573 0.00008 0.00000 0.06397 0.06396 2.27968 D30 -2.10116 -0.00039 0.00000 0.07037 0.07045 -2.03071 D31 2.09536 -0.00049 0.00000 0.06847 0.06859 2.16396 D32 0.06453 -0.00039 0.00000 0.06618 0.06619 0.13072 D33 2.14802 0.00009 0.00000 0.08009 0.08003 2.22806 D34 0.06136 -0.00001 0.00000 0.07819 0.07818 0.13954 D35 -1.96947 0.00010 0.00000 0.07590 0.07577 -1.89370 D36 -0.58968 -0.00007 0.00000 -0.05741 -0.05732 -0.64700 D37 2.93779 0.00018 0.00000 -0.04284 -0.04285 2.89494 D38 1.51435 -0.00009 0.00000 -0.05505 -0.05504 1.45932 D39 -1.24137 0.00016 0.00000 -0.04047 -0.04056 -1.28193 D40 -2.74966 -0.00025 0.00000 -0.05869 -0.05856 -2.80822 D41 0.77781 0.00000 0.00000 -0.04412 -0.04408 0.73372 D42 0.01121 -0.00010 0.00000 0.00185 0.00185 0.01305 D43 2.67456 -0.00032 0.00000 -0.00163 -0.00162 2.67293 D44 -2.60060 -0.00012 0.00000 -0.00110 -0.00112 -2.60173 D45 0.06275 -0.00034 0.00000 -0.00458 -0.00459 0.05815 D46 -0.00500 0.00009 0.00000 -0.00039 -0.00039 -0.00539 D47 -3.13321 -0.00006 0.00000 0.00030 0.00030 -3.13290 D48 2.65142 0.00024 0.00000 0.00749 0.00747 2.65889 D49 -0.47679 0.00008 0.00000 0.00818 0.00817 -0.46863 D50 -1.95252 -0.00009 0.00000 0.01931 0.01930 -1.93321 D51 1.77747 0.00000 0.00000 0.01403 0.01404 1.79151 D52 -0.01394 0.00008 0.00000 -0.00276 -0.00276 -0.01671 D53 3.12183 -0.00010 0.00000 -0.00539 -0.00539 3.11645 D54 -2.70796 0.00017 0.00000 0.00031 0.00030 -2.70766 D55 0.42782 -0.00001 0.00000 -0.00231 -0.00232 0.42550 D56 0.01075 -0.00002 0.00000 0.00251 0.00251 0.01326 D57 -3.12623 0.00012 0.00000 0.00458 0.00457 -3.12166 D58 -0.00375 -0.00004 0.00000 -0.00134 -0.00134 -0.00509 D59 3.12723 0.00008 0.00000 -0.00188 -0.00188 3.12535 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.133372 0.001800 NO RMS Displacement 0.030600 0.001200 NO Predicted change in Energy=-1.088184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995506 0.645877 -1.136317 2 6 0 1.384462 -0.520993 -0.472629 3 6 0 0.413966 -1.250175 0.208886 4 6 0 -0.753301 -0.569641 0.838831 5 6 0 -1.121197 0.748146 0.171015 6 6 0 -0.345940 1.019038 -1.076207 7 1 0 1.692172 1.156855 -1.818095 8 1 0 2.391293 -0.936121 -0.632850 9 1 0 0.657426 -2.249766 0.606374 10 1 0 -1.644169 -1.253561 0.830822 11 1 0 -0.509771 -0.377937 1.920967 12 1 0 -0.915263 1.594710 0.885323 13 1 0 -2.220710 0.775695 -0.045549 14 1 0 -0.726510 1.822650 -1.727576 15 6 0 -0.707732 -1.844737 -1.554032 16 6 0 -1.156308 -0.663039 -2.174833 17 6 0 -0.369335 -0.501732 -3.428336 18 8 0 0.548707 -1.564506 -3.534634 19 6 0 0.371447 -2.403773 -2.417711 20 8 0 1.086407 -3.391642 -2.367352 21 8 0 -0.359001 0.311394 -4.338611 22 1 0 -1.293673 -2.522974 -0.931254 23 1 0 -2.151999 -0.224311 -2.080203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397624 0.000000 3 C 2.396409 1.392132 0.000000 4 C 2.904655 2.508450 1.490794 0.000000 5 C 2.489982 2.881548 2.520208 1.522461 0.000000 6 C 1.393679 2.393803 2.716294 2.521351 1.493308 7 H 1.100574 2.172588 3.396507 4.002547 3.469676 8 H 2.168967 1.100778 2.171859 3.491220 3.977504 9 H 3.396471 2.163674 1.102928 2.206129 3.512906 10 H 3.800709 3.377610 2.150055 1.123147 2.171561 11 H 3.558236 3.055796 2.131974 1.125645 2.168925 12 H 2.939108 3.407193 3.212131 2.170901 1.126639 13 H 3.398629 3.855005 3.333227 2.178382 1.120976 14 H 2.167884 3.394666 3.806945 3.508592 2.216976 15 C 3.046090 2.701667 2.172462 2.711777 3.141621 16 C 2.724350 3.061566 2.914208 3.041925 2.737824 17 C 2.903988 3.436914 3.795143 4.284945 3.883661 18 O 3.292012 3.341149 3.759109 4.670350 4.676406 19 C 3.366271 2.890399 2.869078 3.903096 4.343280 20 O 4.221998 3.452454 3.416879 4.650572 5.334291 21 O 3.493029 4.321845 4.869878 5.266649 4.594391 22 H 3.914589 3.375007 2.415775 2.690857 3.456150 23 H 3.399255 3.896007 3.588384 3.255206 2.660114 6 7 8 9 10 6 C 0.000000 7 H 2.173313 0.000000 8 H 3.392884 2.504821 0.000000 9 H 3.810892 4.307414 2.503524 0.000000 10 H 3.238344 4.894696 4.304424 2.517964 0.000000 11 H 3.310806 4.602687 3.905090 2.567927 1.800553 12 H 2.122057 3.781389 4.432073 4.163071 2.940565 13 H 2.153192 4.312522 4.954373 4.226356 2.284361 14 H 1.102228 2.510279 4.304642 4.893585 4.104945 15 C 2.925819 3.852119 3.358291 2.587482 2.629436 16 C 2.166348 3.398988 3.877856 3.680006 3.101724 17 C 2.801036 3.097353 3.952784 4.515390 4.508978 18 O 3.676813 3.414648 3.494330 4.198732 4.895161 19 C 3.745653 3.844727 3.069122 3.041479 3.992326 20 O 4.813811 4.621413 3.277317 3.214180 4.717601 21 O 3.338295 3.357844 4.780489 5.660878 5.551917 22 H 3.669477 4.821089 4.023198 2.499146 2.199812 23 H 2.411592 4.093161 4.821100 4.383267 3.129108 11 12 13 14 15 11 H 0.000000 12 H 2.264579 0.000000 13 H 2.850503 1.800417 0.000000 14 H 4.266313 2.629605 2.481524 0.000000 15 C 3.777077 4.221767 3.381018 3.671539 0.000000 16 C 4.156305 3.810523 2.781502 2.561917 1.408198 17 C 5.352578 4.827086 4.062346 2.902226 2.330491 18 O 5.682597 5.626710 5.031890 4.045301 2.362192 19 C 4.868746 5.343549 4.738717 4.420910 1.491003 20 O 5.479040 6.280946 5.804695 5.557411 2.504664 21 O 6.299225 5.407940 4.702331 3.039155 3.538982 22 H 3.653882 4.516466 3.539080 4.454240 1.091414 23 H 4.327803 3.692248 2.268160 2.519209 2.233504 16 17 18 19 20 16 C 0.000000 17 C 1.488831 0.000000 18 O 2.359826 1.408399 0.000000 19 C 2.328772 2.277692 1.408300 0.000000 20 O 3.537246 3.405356 2.233852 1.220487 0.000000 21 O 2.503429 1.220607 2.233677 3.405223 4.437064 22 H 2.241587 3.342938 3.330257 2.235260 2.912343 23 H 1.092170 2.252180 3.347432 3.351379 4.538910 21 22 23 21 O 0.000000 22 H 4.529606 0.000000 23 H 2.932955 2.709365 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 -0.831882 0.631934 1.464996 2 6 0 -0.867414 -0.764227 1.411848 3 6 0 -1.338287 -1.371074 0.250794 4 6 0 -2.387525 -0.718127 -0.583010 5 6 0 -2.407832 0.798854 -0.455558 6 6 0 -1.274773 1.342629 0.350950 7 1 0 -0.317011 1.144430 2.291749 8 1 0 -0.375863 -1.357934 2.197724 9 1 0 -1.231842 -2.460998 0.119701 10 1 0 -2.248881 -1.000216 -1.661278 11 1 0 -3.390056 -1.126402 -0.274271 12 1 0 -3.363161 1.114471 0.051441 13 1 0 -2.417379 1.270098 -1.472625 14 1 0 -1.096697 2.428082 0.280325 15 6 0 0.287132 -0.710072 -1.030097 16 6 0 0.267867 0.697991 -1.026644 17 6 0 1.454436 1.149638 -0.249028 18 8 0 2.153614 0.020534 0.219867 19 6 0 1.478547 -1.127895 -0.236975 20 8 0 1.971439 -2.200936 0.071617 21 8 0 1.927239 2.235829 0.045128 22 1 0 -0.085889 -1.370361 -1.814991 23 1 0 -0.173161 1.337519 -1.794324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563019 0.8575408 0.6513979 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5559001724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.511477494393E-01 A.U. after 18 cycles Convg = 0.7940D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002249215 0.000423166 -0.001372583 2 6 -0.001013879 -0.000777524 0.000633959 3 6 0.000422562 -0.000195812 0.000691067 4 6 -0.000398296 0.000994027 -0.000522239 5 6 0.001040933 0.000839591 -0.002057427 6 6 0.001002591 0.000549499 0.003243430 7 1 -0.000002520 -0.000129289 -0.000059006 8 1 0.000197672 0.000033155 0.000818090 9 1 -0.000315477 -0.000150549 -0.000966281 10 1 0.000284412 -0.000535662 0.000798566 11 1 0.000779422 -0.000222164 -0.000400796 12 1 0.000057018 -0.000142651 -0.000333404 13 1 -0.000667915 -0.000309488 -0.000103321 14 1 -0.000037983 -0.000198912 0.000144998 15 6 0.000998886 -0.000499807 -0.003384498 16 6 0.000421497 -0.001646213 0.000329007 17 6 0.000064156 0.000558522 0.000085739 18 8 0.000247794 -0.000177210 -0.000158112 19 6 0.000385280 0.000035555 0.000290899 20 8 0.000039995 -0.000115063 0.000066959 21 8 -0.000196671 0.000246271 -0.000043886 22 1 -0.000926140 0.000993391 0.002093579 23 1 -0.000134122 0.000427169 0.000205261 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384498 RMS 0.000904429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002428698 RMS 0.000528414 Search for a saddle point. Step number 49 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 26 27 28 29 30 31 33 34 47 48 49 Eigenvalues --- -0.59386 0.00024 0.00908 0.00977 0.01155 Eigenvalues --- 0.01463 0.01820 0.02392 0.02714 0.02808 Eigenvalues --- 0.03605 0.03870 0.04315 0.04461 0.05017 Eigenvalues --- 0.05319 0.05590 0.05964 0.06451 0.06742 Eigenvalues --- 0.07360 0.07642 0.08714 0.09281 0.09597 Eigenvalues --- 0.09910 0.11252 0.11749 0.12421 0.12732 Eigenvalues --- 0.15978 0.16599 0.19392 0.20899 0.21736 Eigenvalues --- 0.23739 0.26302 0.28238 0.28854 0.30605 Eigenvalues --- 0.31221 0.32091 0.32748 0.32981 0.34681 Eigenvalues --- 0.34829 0.35307 0.35776 0.36254 0.36522 Eigenvalues --- 0.37623 0.40302 0.41369 0.46312 0.52203 Eigenvalues --- 0.56170 0.72700 0.75983 0.88593 1.17937 Eigenvalues --- 1.21096 1.23052 3.190431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.58889 0.28776 -0.26217 -0.21923 0.19259 R4 R1 D26 D21 A29 1 -0.17882 0.17427 0.16678 -0.14481 0.13807 RFO step: Lambda0=1.569458960D-05 Lambda=-5.59613591D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03018745 RMS(Int)= 0.00051286 Iteration 2 RMS(Cart)= 0.00067751 RMS(Int)= 0.00010201 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64113 0.00112 0.00000 -0.00103 -0.00091 2.64021 R2 2.63367 -0.00135 0.00000 0.00049 0.00055 2.63423 R3 2.07978 -0.00003 0.00000 0.00032 0.00032 2.08011 R4 2.63075 -0.00144 0.00000 0.00077 0.00082 2.63157 R5 2.08017 0.00005 0.00000 -0.00021 -0.00021 2.07996 R6 2.81719 -0.00022 0.00000 -0.00077 -0.00082 2.81637 R7 2.08423 -0.00028 0.00000 -0.00019 -0.00019 2.08404 R8 4.56515 -0.00030 0.00000 -0.00123 -0.00123 4.56393 R9 2.87703 0.00023 0.00000 0.00188 0.00177 2.87880 R10 2.12244 0.00009 0.00000 -0.00088 -0.00088 2.12156 R11 2.12716 -0.00025 0.00000 0.00110 0.00110 2.12826 R12 2.82194 -0.00243 0.00000 0.00265 0.00261 2.82455 R13 2.12904 -0.00031 0.00000 0.00006 0.00006 2.12910 R14 2.11834 0.00067 0.00000 -0.00105 -0.00105 2.11729 R15 2.08291 -0.00022 0.00000 0.00010 0.00010 2.08301 R16 2.66111 -0.00111 0.00000 0.00078 0.00079 2.66190 R17 2.81759 0.00021 0.00000 -0.00056 -0.00056 2.81702 R18 2.06247 0.00174 0.00000 -0.00272 -0.00272 2.05975 R19 2.81348 -0.00003 0.00000 0.00027 0.00028 2.81376 R20 2.06390 0.00031 0.00000 -0.00062 -0.00062 2.06328 R21 2.66149 0.00045 0.00000 -0.00060 -0.00060 2.66089 R22 2.30661 0.00020 0.00000 -0.00013 -0.00013 2.30648 R23 2.66130 0.00035 0.00000 -0.00024 -0.00024 2.66106 R24 2.30639 0.00012 0.00000 0.00002 0.00002 2.30641 A1 2.06114 0.00027 0.00000 0.00235 0.00222 2.06336 A2 2.10091 -0.00021 0.00000 -0.00123 -0.00116 2.09975 A3 2.10794 0.00003 0.00000 -0.00182 -0.00177 2.10617 A4 2.06664 -0.00010 0.00000 -0.00003 -0.00019 2.06645 A5 2.09473 0.00053 0.00000 -0.00097 -0.00091 2.09382 A6 2.10756 -0.00040 0.00000 0.00244 0.00250 2.11006 A7 2.11017 -0.00076 0.00000 -0.00469 -0.00492 2.10525 A8 2.09123 0.00055 0.00000 0.00235 0.00245 2.09368 A9 2.13851 -0.00064 0.00000 0.00186 0.00183 2.14034 A10 2.02002 0.00019 0.00000 0.00310 0.00322 2.02325 A11 1.45702 0.00131 0.00000 -0.00412 -0.00404 1.45298 A12 1.41883 -0.00051 0.00000 0.00157 0.00155 1.42039 A13 1.98120 0.00061 0.00000 0.00136 0.00079 1.98199 A14 1.91779 -0.00035 0.00000 0.00567 0.00583 1.92362 A15 1.89080 -0.00077 0.00000 -0.00221 -0.00205 1.88876 A16 1.90951 0.00027 0.00000 -0.00048 -0.00031 1.90920 A17 1.90345 0.00017 0.00000 -0.00566 -0.00551 1.89794 A18 1.85684 0.00003 0.00000 0.00120 0.00112 1.85796 A19 1.98005 -0.00021 0.00000 0.00337 0.00280 1.98285 A20 1.90510 0.00012 0.00000 -0.00219 -0.00205 1.90305 A21 1.92094 -0.00011 0.00000 0.00331 0.00349 1.92443 A22 1.87374 -0.00021 0.00000 0.00328 0.00344 1.87718 A23 1.92133 0.00033 0.00000 -0.00627 -0.00608 1.91525 A24 1.85804 0.00008 0.00000 -0.00182 -0.00188 1.85615 A25 2.07962 0.00032 0.00000 0.00568 0.00539 2.08501 A26 2.09677 0.00001 0.00000 -0.00099 -0.00087 2.09590 A27 2.03373 -0.00023 0.00000 -0.00250 -0.00235 2.03139 A28 1.86484 0.00011 0.00000 0.00001 0.00001 1.86485 A29 2.21682 -0.00036 0.00000 -0.00434 -0.00434 2.21248 A30 2.07843 0.00047 0.00000 0.00357 0.00357 2.08200 A31 1.86890 0.00042 0.00000 -0.00044 -0.00045 1.86844 A32 2.20099 -0.00011 0.00000 -0.00380 -0.00382 2.19717 A33 2.10751 -0.00012 0.00000 -0.00106 -0.00109 2.10642 A34 1.90322 -0.00023 0.00000 0.00025 0.00025 1.90347 A35 2.35256 -0.00017 0.00000 0.00088 0.00088 2.35344 A36 2.02738 0.00040 0.00000 -0.00112 -0.00112 2.02626 A37 1.88367 -0.00018 0.00000 0.00006 0.00006 1.88373 A38 1.90400 -0.00012 0.00000 0.00022 0.00022 1.90421 A39 2.35121 -0.00002 0.00000 0.00058 0.00059 2.35180 A40 2.02790 0.00014 0.00000 -0.00079 -0.00079 2.02711 A41 1.11787 0.00134 0.00000 0.00071 0.00071 1.11858 D1 0.00324 0.00077 0.00000 -0.01723 -0.01723 -0.01399 D2 2.96553 0.00088 0.00000 -0.00805 -0.00803 2.95750 D3 -2.96592 0.00025 0.00000 -0.01246 -0.01251 -2.97843 D4 -0.00362 0.00036 0.00000 -0.00329 -0.00331 -0.00693 D5 0.60652 -0.00040 0.00000 -0.00514 -0.00525 0.60127 D6 -2.95010 -0.00019 0.00000 0.00021 0.00014 -2.94996 D7 -2.70823 0.00009 0.00000 -0.00986 -0.00992 -2.71816 D8 0.01833 0.00031 0.00000 -0.00451 -0.00453 0.01380 D9 -0.55172 -0.00008 0.00000 -0.00363 -0.00354 -0.55526 D10 2.97586 -0.00005 0.00000 -0.00658 -0.00652 2.96934 D11 1.24582 0.00068 0.00000 -0.01173 -0.01173 1.23410 D12 2.77054 -0.00030 0.00000 -0.01251 -0.01247 2.75807 D13 0.01494 -0.00026 0.00000 -0.01546 -0.01545 -0.00051 D14 -1.71510 0.00046 0.00000 -0.02061 -0.02065 -1.73576 D15 0.46124 -0.00002 0.00000 0.04676 0.04674 0.50799 D16 2.60565 0.00050 0.00000 0.05137 0.05132 2.65697 D17 -1.65566 -0.00008 0.00000 0.05464 0.05467 -1.60099 D18 -3.05141 0.00004 0.00000 0.04953 0.04953 -3.00188 D19 -0.90701 0.00056 0.00000 0.05414 0.05411 -0.85290 D20 1.11486 -0.00003 0.00000 0.05741 0.05746 1.17233 D21 -1.70678 0.00010 0.00000 0.04846 0.04844 -1.65834 D22 0.43763 0.00062 0.00000 0.05307 0.05301 0.49064 D23 2.45950 0.00004 0.00000 0.05634 0.05637 2.51587 D24 -0.19464 0.00133 0.00000 0.02899 0.02911 -0.16553 D25 1.94688 0.00112 0.00000 0.02097 0.02085 1.96774 D26 -2.28786 0.00112 0.00000 0.02479 0.02479 -2.26306 D27 0.11825 -0.00006 0.00000 -0.06468 -0.06469 0.05356 D28 -1.97027 0.00025 0.00000 -0.06948 -0.06944 -2.03971 D29 2.27968 0.00015 0.00000 -0.06791 -0.06795 2.21173 D30 -2.03071 -0.00023 0.00000 -0.07264 -0.07260 -2.10331 D31 2.16396 0.00008 0.00000 -0.07744 -0.07735 2.08661 D32 0.13072 -0.00003 0.00000 -0.07586 -0.07586 0.05486 D33 2.22806 -0.00052 0.00000 -0.07064 -0.07069 2.15736 D34 0.13954 -0.00021 0.00000 -0.07544 -0.07544 0.06410 D35 -1.89370 -0.00031 0.00000 -0.07386 -0.07395 -1.96765 D36 -0.64700 0.00027 0.00000 0.04911 0.04913 -0.59787 D37 2.89494 0.00001 0.00000 0.04369 0.04367 2.93862 D38 1.45932 0.00016 0.00000 0.05072 0.05069 1.51000 D39 -1.28193 -0.00010 0.00000 0.04529 0.04523 -1.23670 D40 -2.80822 0.00031 0.00000 0.04711 0.04719 -2.76103 D41 0.73372 0.00005 0.00000 0.04169 0.04173 0.77545 D42 0.01305 0.00000 0.00000 -0.00534 -0.00534 0.00772 D43 2.67293 0.00039 0.00000 -0.01665 -0.01664 2.65629 D44 -2.60173 -0.00060 0.00000 -0.00522 -0.00523 -2.60696 D45 0.05815 -0.00021 0.00000 -0.01654 -0.01653 0.04162 D46 -0.00539 -0.00004 0.00000 0.00358 0.00358 -0.00181 D47 -3.13290 -0.00009 0.00000 0.00197 0.00197 -3.13094 D48 2.65889 0.00021 0.00000 0.00076 0.00076 2.65965 D49 -0.46863 0.00017 0.00000 -0.00085 -0.00085 -0.46948 D50 -1.93321 0.00035 0.00000 -0.00936 -0.00936 -1.94257 D51 1.79151 -0.00018 0.00000 -0.00792 -0.00792 1.78358 D52 -0.01671 0.00005 0.00000 0.00545 0.00545 -0.01125 D53 3.11645 0.00011 0.00000 0.00761 0.00761 3.12406 D54 -2.70766 -0.00031 0.00000 0.01697 0.01697 -2.69068 D55 0.42550 -0.00025 0.00000 0.01913 0.01913 0.44463 D56 0.01326 -0.00008 0.00000 -0.00318 -0.00318 0.01008 D57 -3.12166 -0.00013 0.00000 -0.00490 -0.00490 -3.12656 D58 -0.00509 0.00008 0.00000 -0.00015 -0.00015 -0.00525 D59 3.12535 0.00011 0.00000 0.00113 0.00113 3.12648 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.132711 0.001800 NO RMS Displacement 0.030201 0.001200 NO Predicted change in Energy=-2.001727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996878 0.652656 -1.126499 2 6 0 1.387503 -0.522371 -0.479409 3 6 0 0.420236 -1.255346 0.203512 4 6 0 -0.733103 -0.570445 0.853048 5 6 0 -1.137339 0.726904 0.164415 6 6 0 -0.346131 1.021673 -1.068954 7 1 0 1.694138 1.173995 -1.800052 8 1 0 2.394377 -0.933951 -0.647550 9 1 0 0.658998 -2.262742 0.583477 10 1 0 -1.618116 -1.259717 0.898513 11 1 0 -0.451776 -0.341769 1.919328 12 1 0 -0.985491 1.584881 0.878698 13 1 0 -2.230235 0.711233 -0.081918 14 1 0 -0.723908 1.834253 -1.710839 15 6 0 -0.719157 -1.829405 -1.555062 16 6 0 -1.150242 -0.645632 -2.185175 17 6 0 -0.354206 -0.501520 -3.435219 18 8 0 0.546257 -1.579544 -3.533811 19 6 0 0.352439 -2.410145 -2.413329 20 8 0 1.052207 -3.408498 -2.356460 21 8 0 -0.323481 0.308836 -4.347409 22 1 0 -1.318357 -2.490899 -0.929421 23 1 0 -2.145016 -0.202993 -2.103856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397140 0.000000 3 C 2.396229 1.392566 0.000000 4 C 2.899554 2.504939 1.490360 0.000000 5 C 2.495366 2.889641 2.521285 1.523396 0.000000 6 C 1.393972 2.395229 2.718694 2.525604 1.494690 7 H 1.100745 2.171585 3.396880 3.996687 3.475095 8 H 2.167882 1.100665 2.173669 3.487844 3.986319 9 H 3.396723 2.165488 1.102828 2.207823 3.512894 10 H 3.820476 3.387638 2.153583 1.122680 2.171798 11 H 3.516325 3.028119 2.130505 1.126229 2.166051 12 H 2.969788 3.451966 3.240189 2.170205 1.126669 13 H 3.392468 3.842891 3.312687 2.181345 1.120423 14 H 2.167656 3.395314 3.810436 3.515135 2.216693 15 C 3.047797 2.702477 2.172635 2.717382 3.109050 16 C 2.723321 3.060226 2.923009 3.067647 2.721139 17 C 2.913373 3.430860 3.795837 4.305525 3.883258 18 O 3.313748 3.339862 3.753474 4.679698 4.672373 19 C 3.384078 2.893975 2.861121 3.902833 4.324959 20 O 4.243682 3.459114 3.404249 4.641424 5.315117 21 O 3.497974 4.310429 4.869359 5.290148 4.603662 22 H 3.909104 3.376284 2.415126 2.684746 3.403454 23 H 3.399832 3.901221 3.607202 3.297241 2.650505 6 7 8 9 10 6 C 0.000000 7 H 2.172649 0.000000 8 H 3.392997 2.502405 0.000000 9 H 3.811587 4.308583 2.508516 0.000000 10 H 3.270109 4.916933 4.312369 2.508098 0.000000 11 H 3.286330 4.553710 3.878161 2.590069 1.801400 12 H 2.125872 3.811160 4.483018 4.194723 2.914163 13 H 2.149526 4.308925 4.941012 4.199399 2.284859 14 H 1.102279 2.508156 4.303166 4.895068 4.144994 15 C 2.916178 3.860625 3.364448 2.580783 2.674453 16 C 2.161586 3.398509 3.874499 3.681553 3.178858 17 C 2.814142 3.110761 3.938629 4.503155 4.577506 18 O 3.692994 3.450438 3.487526 4.175109 4.942904 19 C 3.751362 3.875864 3.076789 3.016049 4.021799 20 O 4.820730 4.660569 3.293201 3.179717 4.726810 21 O 3.355133 3.362783 4.756072 5.647293 5.626378 22 H 3.647308 4.823336 4.035831 2.500170 2.224187 23 H 2.409734 4.089926 4.822988 4.396228 3.226222 11 12 13 14 15 11 H 0.000000 12 H 2.253828 0.000000 13 H 2.876928 1.798730 0.000000 14 H 4.241137 2.614635 2.486680 0.000000 15 C 3.788923 4.201365 3.302779 3.666971 0.000000 16 C 4.174582 3.793369 2.726015 2.560583 1.408615 17 C 5.357818 4.833370 4.029254 2.926773 2.330549 18 O 5.680219 5.641814 4.987197 4.073150 2.362023 19 C 4.867942 5.346749 4.674257 4.434741 1.490704 20 O 5.472582 6.289061 5.737609 5.572957 2.504697 21 O 6.301725 5.420215 4.689568 3.072253 3.539186 22 H 3.672206 4.471250 3.435613 4.435192 1.089973 23 H 4.367188 3.665599 2.220654 2.514832 2.231471 16 17 18 19 20 16 C 0.000000 17 C 1.488977 0.000000 18 O 2.359898 1.408080 0.000000 19 C 2.328865 2.277379 1.408171 0.000000 20 O 3.537450 3.404738 2.233208 1.220500 0.000000 21 O 2.503956 1.220537 2.232569 3.404467 4.435648 22 H 2.238346 3.341592 3.330195 2.236082 2.915133 23 H 1.091841 2.251366 3.344042 3.347324 4.534458 21 22 23 21 O 0.000000 22 H 4.528900 0.000000 23 H 2.934875 2.701329 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 -0.843347 0.654952 1.460906 2 6 0 -0.866484 -0.741454 1.421947 3 6 0 -1.337494 -1.364134 0.268839 4 6 0 -2.399558 -0.725483 -0.558999 5 6 0 -2.392454 0.796346 -0.490280 6 6 0 -1.277730 1.353091 0.335263 7 1 0 -0.338954 1.179312 2.286905 8 1 0 -0.373093 -1.321866 2.216396 9 1 0 -1.217596 -2.453160 0.142838 10 1 0 -2.305159 -1.050680 -1.629395 11 1 0 -3.399064 -1.099350 -0.198995 12 1 0 -3.361074 1.148175 -0.034897 13 1 0 -2.352763 1.231163 -1.522127 14 1 0 -1.106464 2.439278 0.258541 15 6 0 0.277259 -0.704161 -1.026286 16 6 0 0.274678 0.704445 -1.021844 17 6 0 1.467716 1.140859 -0.245149 18 8 0 2.157652 0.003241 0.215833 19 6 0 1.468551 -1.136517 -0.241372 20 8 0 1.952180 -2.215185 0.062270 21 8 0 1.951250 2.220457 0.055472 22 1 0 -0.109331 -1.354798 -1.810671 23 1 0 -0.151982 1.346151 -1.795337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559952 0.8564134 0.6507576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4571076253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512739898121E-01 A.U. after 14 cycles Convg = 0.8348D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002216352 0.000250260 -0.001693408 2 6 -0.000860453 -0.000118015 0.001169201 3 6 -0.000429894 -0.000469224 -0.000534226 4 6 -0.000612645 0.002071067 -0.000549520 5 6 0.002275454 0.001553142 -0.002346502 6 6 0.000189373 -0.000576617 0.003848820 7 1 -0.000010397 -0.000043691 0.000052139 8 1 0.000113265 -0.000245391 0.000739611 9 1 -0.000102331 0.000083958 -0.000640591 10 1 0.000545730 -0.000798263 0.000435989 11 1 0.000733927 -0.000753885 -0.000428348 12 1 0.000271830 -0.000160917 -0.000526602 13 1 -0.001205540 -0.000511433 0.000247900 14 1 -0.000018682 -0.000210452 0.000179201 15 6 0.001664464 -0.000422601 -0.003377826 16 6 0.000796633 -0.001265261 0.000412930 17 6 0.000193255 0.000810292 0.000059830 18 8 0.000336234 -0.000240215 -0.000153894 19 6 0.000502182 -0.000037837 0.000502238 20 8 0.000039420 -0.000281545 0.000163238 21 8 -0.000397006 0.000388942 -0.000131667 22 1 -0.001360479 0.000229484 0.002585014 23 1 -0.000447986 0.000748205 -0.000013528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003848820 RMS 0.001060078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003296147 RMS 0.000680813 Search for a saddle point. Step number 50 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 29 30 31 32 33 34 35 36 42 43 44 46 47 48 49 50 Eigenvalues --- -0.59178 0.00165 0.00255 0.01005 0.01120 Eigenvalues --- 0.01448 0.01783 0.02393 0.02720 0.02789 Eigenvalues --- 0.03634 0.03884 0.04272 0.04375 0.04962 Eigenvalues --- 0.05327 0.05588 0.05958 0.06670 0.06932 Eigenvalues --- 0.07503 0.07699 0.08730 0.09285 0.09832 Eigenvalues --- 0.10118 0.11242 0.11730 0.12442 0.12817 Eigenvalues --- 0.15990 0.16766 0.19720 0.20948 0.21740 Eigenvalues --- 0.24106 0.26543 0.28243 0.28917 0.30652 Eigenvalues --- 0.32009 0.32539 0.32760 0.33046 0.34697 Eigenvalues --- 0.34987 0.35348 0.35844 0.36302 0.36542 Eigenvalues --- 0.37834 0.40359 0.41401 0.46431 0.52361 Eigenvalues --- 0.56205 0.72806 0.76153 0.88967 1.18420 Eigenvalues --- 1.21099 1.23072 3.193031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.58510 0.29042 -0.26253 -0.21897 0.18780 R4 R1 D26 D21 A29 1 -0.17968 0.17491 0.16309 -0.14551 0.13733 RFO step: Lambda0=1.641423594D-06 Lambda=-2.08529115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01736183 RMS(Int)= 0.00013826 Iteration 2 RMS(Cart)= 0.00020281 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 0.00088 0.00000 0.00050 0.00052 2.64074 R2 2.63423 -0.00124 0.00000 0.00155 0.00155 2.63578 R3 2.08011 -0.00006 0.00000 -0.00060 -0.00060 2.07951 R4 2.63157 -0.00169 0.00000 -0.00097 -0.00096 2.63061 R5 2.07996 0.00008 0.00000 0.00017 0.00017 2.08013 R6 2.81637 -0.00053 0.00000 -0.00276 -0.00276 2.81361 R7 2.08404 -0.00032 0.00000 -0.00047 -0.00047 2.08357 R8 4.56393 -0.00094 0.00000 -0.00886 -0.00886 4.55507 R9 2.87880 -0.00032 0.00000 -0.00088 -0.00090 2.87790 R10 2.12156 0.00008 0.00000 0.00007 0.00007 2.12163 R11 2.12826 -0.00038 0.00000 -0.00081 -0.00081 2.12745 R12 2.82455 -0.00330 0.00000 -0.01104 -0.01105 2.81350 R13 2.12910 -0.00042 0.00000 -0.00129 -0.00129 2.12781 R14 2.11729 0.00113 0.00000 0.00587 0.00587 2.12316 R15 2.08301 -0.00025 0.00000 0.00084 0.00084 2.08384 R16 2.66190 -0.00040 0.00000 -0.00029 -0.00028 2.66162 R17 2.81702 0.00019 0.00000 -0.00297 -0.00296 2.81406 R18 2.05975 0.00275 0.00000 0.00341 0.00341 2.06316 R19 2.81376 -0.00002 0.00000 0.00187 0.00187 2.81563 R20 2.06328 0.00071 0.00000 0.00316 0.00316 2.06644 R21 2.66089 0.00072 0.00000 0.00149 0.00147 2.66236 R22 2.30648 0.00035 0.00000 0.00015 0.00015 2.30664 R23 2.66106 0.00058 0.00000 0.00245 0.00244 2.66350 R24 2.30641 0.00026 0.00000 0.00029 0.00029 2.30670 A1 2.06336 0.00020 0.00000 -0.00259 -0.00261 2.06075 A2 2.09975 -0.00016 0.00000 0.00189 0.00190 2.10165 A3 2.10617 0.00006 0.00000 0.00089 0.00089 2.10707 A4 2.06645 -0.00039 0.00000 -0.00115 -0.00117 2.06528 A5 2.09382 0.00086 0.00000 0.00245 0.00246 2.09627 A6 2.11006 -0.00049 0.00000 -0.00091 -0.00090 2.10915 A7 2.10525 -0.00077 0.00000 -0.00097 -0.00103 2.10422 A8 2.09368 0.00060 0.00000 0.00234 0.00235 2.09604 A9 2.14034 -0.00108 0.00000 -0.00221 -0.00222 2.13812 A10 2.02325 0.00007 0.00000 0.00141 0.00142 2.02467 A11 1.45298 0.00172 0.00000 -0.00742 -0.00743 1.44556 A12 1.42039 -0.00032 0.00000 0.00286 0.00287 1.42326 A13 1.98199 0.00081 0.00000 0.00110 0.00103 1.98301 A14 1.92362 -0.00054 0.00000 -0.00181 -0.00179 1.92183 A15 1.88876 -0.00118 0.00000 -0.00990 -0.00988 1.87888 A16 1.90920 0.00023 0.00000 0.00298 0.00300 1.91220 A17 1.89794 0.00055 0.00000 0.00692 0.00695 1.90489 A18 1.85796 0.00008 0.00000 0.00067 0.00062 1.85858 A19 1.98285 -0.00047 0.00000 -0.00098 -0.00107 1.98178 A20 1.90305 0.00042 0.00000 -0.00007 -0.00005 1.90300 A21 1.92443 -0.00048 0.00000 -0.00434 -0.00431 1.92011 A22 1.87718 -0.00015 0.00000 -0.00098 -0.00095 1.87623 A23 1.91525 0.00066 0.00000 0.00331 0.00333 1.91858 A24 1.85615 0.00007 0.00000 0.00344 0.00343 1.85958 A25 2.08501 0.00051 0.00000 0.00837 0.00833 2.09334 A26 2.09590 -0.00011 0.00000 -0.00446 -0.00444 2.09147 A27 2.03139 -0.00037 0.00000 -0.00432 -0.00429 2.02710 A28 1.86485 0.00006 0.00000 0.00287 0.00285 1.86771 A29 2.21248 0.00022 0.00000 -0.00495 -0.00507 2.20741 A30 2.08200 0.00009 0.00000 0.01105 0.01102 2.09302 A31 1.86844 0.00044 0.00000 -0.00102 -0.00103 1.86741 A32 2.19717 0.00012 0.00000 -0.00228 -0.00232 2.19485 A33 2.10642 -0.00037 0.00000 -0.00282 -0.00287 2.10355 A34 1.90347 -0.00031 0.00000 -0.00095 -0.00096 1.90251 A35 2.35344 -0.00035 0.00000 -0.00257 -0.00257 2.35087 A36 2.02626 0.00066 0.00000 0.00355 0.00355 2.02981 A37 1.88373 -0.00005 0.00000 0.00072 0.00071 1.88444 A38 1.90421 -0.00013 0.00000 -0.00151 -0.00150 1.90271 A39 2.35180 -0.00016 0.00000 0.00024 0.00023 2.35203 A40 2.02711 0.00029 0.00000 0.00125 0.00125 2.02836 A41 1.11858 -0.00163 0.00000 0.00830 0.00830 1.12688 D1 -0.01399 0.00107 0.00000 -0.00343 -0.00344 -0.01743 D2 2.95750 0.00090 0.00000 -0.00098 -0.00098 2.95652 D3 -2.97843 0.00044 0.00000 -0.00469 -0.00471 -2.98314 D4 -0.00693 0.00027 0.00000 -0.00224 -0.00225 -0.00918 D5 0.60127 -0.00024 0.00000 -0.00466 -0.00468 0.59659 D6 -2.94996 -0.00024 0.00000 -0.00675 -0.00676 -2.95672 D7 -2.71816 0.00037 0.00000 -0.00328 -0.00330 -2.72146 D8 0.01380 0.00037 0.00000 -0.00538 -0.00538 0.00841 D9 -0.55526 -0.00037 0.00000 -0.00028 -0.00027 -0.55553 D10 2.96934 -0.00011 0.00000 -0.00896 -0.00896 2.96039 D11 1.23410 0.00063 0.00000 -0.01312 -0.01312 1.22098 D12 2.75807 -0.00034 0.00000 -0.00309 -0.00309 2.75498 D13 -0.00051 -0.00008 0.00000 -0.01178 -0.01178 -0.01228 D14 -1.73576 0.00066 0.00000 -0.01593 -0.01593 -1.75169 D15 0.50799 0.00010 0.00000 0.01679 0.01680 0.52478 D16 2.65697 0.00058 0.00000 0.02012 0.02011 2.67708 D17 -1.60099 -0.00029 0.00000 0.01428 0.01430 -1.58669 D18 -3.00188 -0.00003 0.00000 0.02536 0.02537 -2.97651 D19 -0.85290 0.00045 0.00000 0.02869 0.02868 -0.82421 D20 1.17233 -0.00043 0.00000 0.02286 0.02287 1.19520 D21 -1.65834 0.00049 0.00000 0.02438 0.02437 -1.63397 D22 0.49064 0.00097 0.00000 0.02771 0.02769 0.51833 D23 2.51587 0.00010 0.00000 0.02187 0.02188 2.53775 D24 -0.16553 0.00149 0.00000 0.02175 0.02175 -0.14378 D25 1.96774 0.00145 0.00000 0.01492 0.01491 1.98265 D26 -2.26306 0.00119 0.00000 0.01749 0.01749 -2.24557 D27 0.05356 0.00020 0.00000 -0.02510 -0.02510 0.02846 D28 -2.03971 0.00041 0.00000 -0.02317 -0.02316 -2.06287 D29 2.21173 0.00035 0.00000 -0.02482 -0.02482 2.18691 D30 -2.10331 0.00015 0.00000 -0.02579 -0.02578 -2.12909 D31 2.08661 0.00036 0.00000 -0.02386 -0.02384 2.06277 D32 0.05486 0.00030 0.00000 -0.02551 -0.02550 0.02936 D33 2.15736 -0.00038 0.00000 -0.03207 -0.03208 2.12528 D34 0.06410 -0.00017 0.00000 -0.03014 -0.03014 0.03395 D35 -1.96765 -0.00023 0.00000 -0.03179 -0.03181 -1.99946 D36 -0.59787 -0.00015 0.00000 0.01995 0.01996 -0.57791 D37 2.93862 -0.00020 0.00000 0.02215 0.02214 2.96076 D38 1.51000 -0.00003 0.00000 0.01856 0.01856 1.52856 D39 -1.23670 -0.00008 0.00000 0.02076 0.02074 -1.21596 D40 -2.76103 0.00032 0.00000 0.02382 0.02383 -2.73720 D41 0.77545 0.00026 0.00000 0.02601 0.02602 0.80147 D42 0.00772 0.00007 0.00000 -0.00546 -0.00547 0.00225 D43 2.65629 0.00035 0.00000 -0.01877 -0.01880 2.63750 D44 -2.60696 -0.00066 0.00000 -0.02687 -0.02680 -2.63376 D45 0.04162 -0.00038 0.00000 -0.04018 -0.04013 0.00149 D46 -0.00181 -0.00014 0.00000 0.00027 0.00026 -0.00155 D47 -3.13094 -0.00024 0.00000 0.00271 0.00268 -3.12826 D48 2.65965 0.00058 0.00000 0.01427 0.01437 2.67402 D49 -0.46948 0.00048 0.00000 0.01672 0.01678 -0.45269 D50 -1.94257 0.00054 0.00000 0.00736 0.00736 -1.93521 D51 1.78358 -0.00028 0.00000 -0.01346 -0.01346 1.77012 D52 -0.01125 0.00003 0.00000 0.00900 0.00900 -0.00226 D53 3.12406 0.00005 0.00000 0.01613 0.01611 3.14017 D54 -2.69068 -0.00039 0.00000 0.02133 0.02134 -2.66935 D55 0.44463 -0.00037 0.00000 0.02846 0.02846 0.47308 D56 0.01008 -0.00012 0.00000 -0.00879 -0.00880 0.00128 D57 -3.12656 -0.00013 0.00000 -0.01440 -0.01442 -3.14098 D58 -0.00525 0.00016 0.00000 0.00537 0.00538 0.00013 D59 3.12648 0.00023 0.00000 0.00343 0.00346 3.12994 Item Value Threshold Converged? Maximum Force 0.003296 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.068459 0.001800 NO RMS Displacement 0.017300 0.001200 NO Predicted change in Energy=-1.059081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991830 0.649506 -1.132000 2 6 0 1.387236 -0.525019 -0.486307 3 6 0 0.424113 -1.256060 0.203473 4 6 0 -0.722641 -0.568678 0.858669 5 6 0 -1.144882 0.716047 0.158328 6 6 0 -0.353071 1.013451 -1.066921 7 1 0 1.684160 1.173953 -1.807704 8 1 0 2.393334 -0.937440 -0.657604 9 1 0 0.659324 -2.266531 0.576705 10 1 0 -1.600860 -1.264584 0.928975 11 1 0 -0.418656 -0.329973 1.916043 12 1 0 -1.010980 1.581304 0.866316 13 1 0 -2.239067 0.675006 -0.093452 14 1 0 -0.731839 1.830004 -1.703923 15 6 0 -0.726579 -1.820748 -1.556849 16 6 0 -1.147020 -0.634239 -2.188678 17 6 0 -0.338196 -0.492734 -3.431972 18 8 0 0.549737 -1.582322 -3.528182 19 6 0 0.343903 -2.411328 -2.407035 20 8 0 1.033752 -3.416483 -2.345710 21 8 0 -0.287813 0.327310 -4.334691 22 1 0 -1.333054 -2.466078 -0.918326 23 1 0 -2.146252 -0.194912 -2.123127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397417 0.000000 3 C 2.395198 1.392057 0.000000 4 C 2.895885 2.502488 1.488899 0.000000 5 C 2.496981 2.892650 2.520514 1.522920 0.000000 6 C 1.394794 2.394300 2.714516 2.519447 1.488841 7 H 1.100427 2.172730 3.396691 3.992367 3.475404 8 H 2.169715 1.100757 2.172741 3.484877 3.989829 9 H 3.396101 2.166267 1.102578 2.207269 3.510836 10 H 3.825362 3.388022 2.151032 1.122718 2.173640 11 H 3.498488 3.011740 2.121507 1.125800 2.170512 12 H 2.978719 3.466645 3.247997 2.169244 1.125987 13 H 3.393807 3.839853 3.302985 2.180100 1.123529 14 H 2.166035 3.393995 3.807647 3.510077 2.208955 15 C 3.039010 2.700590 2.177544 2.720739 3.090654 16 C 2.709104 3.054906 2.928738 3.077454 2.707714 17 C 2.891980 3.413956 3.792129 4.308500 3.873261 18 O 3.304268 3.327506 3.747996 4.678769 4.663110 19 C 3.378494 2.887196 2.855842 3.898423 4.310225 20 O 4.243479 3.455850 3.396679 4.632814 5.300421 21 O 3.463888 4.282792 4.858892 5.287992 4.590523 22 H 3.893277 3.369618 2.410438 2.670288 3.364597 23 H 3.397489 3.908157 3.625725 3.325279 2.652852 6 7 8 9 10 6 C 0.000000 7 H 2.173667 0.000000 8 H 3.393561 2.506718 0.000000 9 H 3.805881 4.309596 2.509340 0.000000 10 H 3.275671 4.922116 4.310202 2.497283 0.000000 11 H 3.272180 4.533202 3.860047 2.589619 1.801501 12 H 2.119601 3.818389 4.500639 4.204714 2.907053 13 H 2.149225 4.310373 4.937346 4.183590 2.283566 14 H 1.102722 2.505639 4.303514 4.890623 4.154976 15 C 2.900383 3.852638 3.364926 2.582925 2.693140 16 C 2.145594 3.380869 3.869137 3.684372 3.212953 17 C 2.803976 3.083182 3.918691 4.495652 4.605207 18 O 3.689296 3.441513 3.472022 4.162961 4.959059 19 C 3.743099 3.874238 3.071322 3.003857 4.028162 20 O 4.814862 4.667396 3.292996 3.162767 4.721802 21 O 3.339666 3.315289 4.723252 5.634437 5.653706 22 H 3.617951 4.810862 4.036171 2.498901 2.219871 23 H 2.406493 4.079870 4.827727 4.410437 3.279783 11 12 13 14 15 11 H 0.000000 12 H 2.259591 0.000000 13 H 2.891703 1.802977 0.000000 14 H 4.227024 2.597287 2.489854 0.000000 15 C 3.791860 4.186474 3.264650 3.653717 0.000000 16 C 4.179931 3.776258 2.701234 2.545556 1.408468 17 C 5.351096 4.819704 4.015301 2.921681 2.330354 18 O 5.669722 5.635244 4.966924 4.076068 2.360505 19 C 4.858244 5.337756 4.642183 4.431759 1.489138 20 O 5.458808 6.282987 5.703008 5.572687 2.503486 21 O 6.286558 5.398698 4.681495 3.062057 3.538796 22 H 3.665067 4.435084 3.371600 4.408508 1.091776 23 H 4.395193 3.657944 2.210193 2.505311 2.231476 16 17 18 19 20 16 C 0.000000 17 C 1.489966 0.000000 18 O 2.360533 1.408859 0.000000 19 C 2.329931 2.279640 1.409463 0.000000 20 O 3.538547 3.407421 2.235320 1.220652 0.000000 21 O 2.503634 1.220619 2.235764 3.408087 4.440559 22 H 2.236971 3.346976 3.337255 2.243087 2.922750 23 H 1.093513 2.251853 3.341773 3.345740 4.532162 21 22 23 21 O 0.000000 22 H 4.535096 0.000000 23 H 2.935563 2.696485 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 0.830168 -0.671253 1.450318 2 6 0 0.853373 0.725805 1.428793 3 6 0 1.335568 1.361025 0.287826 4 6 0 2.404740 0.730958 -0.534796 5 6 0 2.382877 -0.791441 -0.501493 6 6 0 1.272695 -1.352610 0.316575 7 1 0 0.322332 -1.207508 2.266083 8 1 0 0.354822 1.298673 2.225622 9 1 0 1.210858 2.449819 0.166773 10 1 0 2.332920 1.084762 -1.597886 11 1 0 3.395654 1.094582 -0.143271 12 1 0 3.349890 -1.163021 -0.060289 13 1 0 2.331239 -1.198248 -1.547513 14 1 0 1.106489 -2.439283 0.229898 15 6 0 -0.271058 0.702937 -1.026470 16 6 0 -0.272563 -0.705528 -1.023961 17 6 0 -1.466236 -1.138362 -0.244346 18 8 0 -2.156839 0.002965 0.208783 19 6 0 -1.461275 1.141272 -0.246227 20 8 0 -1.941711 2.222513 0.053923 21 8 0 -1.943199 -2.218028 0.066682 22 1 0 0.138668 1.350147 -1.804428 23 1 0 0.141381 -1.346335 -1.807407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563421 0.8608731 0.6527787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8079410707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513587869793E-01 A.U. after 18 cycles Convg = 0.6665D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001439716 -0.000612366 -0.000272588 2 6 0.000048343 0.000920893 0.000514813 3 6 -0.000646271 -0.001412540 -0.001981519 4 6 -0.000697831 0.001010918 0.000426670 5 6 -0.000675819 0.000258671 0.001279244 6 6 0.001188443 0.000916602 -0.001034388 7 1 0.000033566 0.000031294 0.000042037 8 1 0.000056766 -0.000067115 0.000573361 9 1 0.000170780 0.000064323 -0.000411336 10 1 0.000295870 -0.000444680 0.000434143 11 1 0.000097128 0.000050254 0.000074556 12 1 -0.000164884 0.000122446 0.000053779 13 1 0.000513958 0.000049903 0.000646676 14 1 0.000125596 0.000085229 -0.000073623 15 6 0.000913522 -0.001431408 -0.000697651 16 6 0.000096987 -0.000445022 -0.000468881 17 6 0.000473033 0.000068804 0.000258239 18 8 0.000094416 0.000268969 0.000178545 19 6 -0.000117779 0.000071612 -0.000255564 20 8 -0.000014258 0.000252975 -0.000091231 21 8 -0.000219635 -0.000454154 -0.000129315 22 1 -0.000525602 0.000246969 0.000963776 23 1 0.000393386 0.000447424 -0.000029741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981519 RMS 0.000604317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002302885 RMS 0.000587519 Search for a saddle point. Step number 51 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 30 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 Eigenvalues --- -0.59075 0.00140 0.00841 0.01052 0.01177 Eigenvalues --- 0.01417 0.01753 0.02398 0.02708 0.02724 Eigenvalues --- 0.03593 0.03875 0.04187 0.04348 0.04943 Eigenvalues --- 0.05339 0.05584 0.05946 0.06672 0.06940 Eigenvalues --- 0.07482 0.07687 0.08749 0.09282 0.09781 Eigenvalues --- 0.10082 0.11233 0.11726 0.12439 0.12851 Eigenvalues --- 0.16002 0.16799 0.19739 0.20955 0.21747 Eigenvalues --- 0.24119 0.26524 0.28259 0.28980 0.30663 Eigenvalues --- 0.32016 0.32565 0.32764 0.33058 0.34704 Eigenvalues --- 0.34991 0.35359 0.35846 0.36309 0.36565 Eigenvalues --- 0.37886 0.40386 0.41439 0.46450 0.52357 Eigenvalues --- 0.56230 0.72838 0.76186 0.89032 1.18503 Eigenvalues --- 1.21099 1.23084 3.190621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 D24 1 0.58959 0.28746 -0.26271 -0.21875 0.18437 R4 R1 D26 D21 A29 1 -0.18043 0.17541 0.16057 -0.14320 0.14121 RFO step: Lambda0=7.906404603D-06 Lambda=-7.48065716D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00883660 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00007163 RMS(Int)= 0.00001575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64074 0.00040 0.00000 -0.00169 -0.00168 2.63906 R2 2.63578 -0.00054 0.00000 -0.00037 -0.00036 2.63542 R3 2.07951 0.00001 0.00000 0.00024 0.00024 2.07974 R4 2.63061 -0.00030 0.00000 0.00201 0.00201 2.63262 R5 2.08013 -0.00001 0.00000 -0.00012 -0.00012 2.08001 R6 2.81361 0.00133 0.00000 0.00160 0.00159 2.81520 R7 2.08357 -0.00016 0.00000 -0.00009 -0.00009 2.08348 R8 4.55507 -0.00018 0.00000 -0.01275 -0.01275 4.54232 R9 2.87790 0.00014 0.00000 0.00111 0.00109 2.87899 R10 2.12163 0.00007 0.00000 -0.00049 -0.00049 2.12114 R11 2.12745 0.00011 0.00000 0.00052 0.00052 2.12798 R12 2.81350 0.00141 0.00000 0.00251 0.00251 2.81601 R13 2.12781 0.00011 0.00000 0.00026 0.00026 2.12807 R14 2.12316 -0.00065 0.00000 -0.00103 -0.00103 2.12214 R15 2.08384 0.00006 0.00000 0.00004 0.00004 2.08388 R16 2.66162 0.00022 0.00000 0.00093 0.00093 2.66255 R17 2.81406 0.00017 0.00000 0.00141 0.00141 2.81548 R18 2.06316 0.00090 0.00000 -0.00134 -0.00134 2.06182 R19 2.81563 0.00000 0.00000 -0.00159 -0.00159 2.81404 R20 2.06644 -0.00018 0.00000 -0.00154 -0.00154 2.06490 R21 2.66236 -0.00058 0.00000 -0.00042 -0.00043 2.66193 R22 2.30664 -0.00022 0.00000 -0.00014 -0.00014 2.30649 R23 2.66350 -0.00035 0.00000 -0.00134 -0.00134 2.66216 R24 2.30670 -0.00022 0.00000 -0.00013 -0.00013 2.30656 A1 2.06075 0.00089 0.00000 0.00137 0.00136 2.06211 A2 2.10165 -0.00047 0.00000 0.00006 0.00007 2.10172 A3 2.10707 -0.00031 0.00000 -0.00139 -0.00138 2.10569 A4 2.06528 0.00014 0.00000 -0.00101 -0.00103 2.06425 A5 2.09627 0.00039 0.00000 0.00126 0.00127 2.09754 A6 2.10915 -0.00052 0.00000 -0.00055 -0.00054 2.10861 A7 2.10422 -0.00111 0.00000 -0.00360 -0.00367 2.10055 A8 2.09604 0.00079 0.00000 -0.00014 -0.00014 2.09589 A9 2.13812 -0.00053 0.00000 0.00505 0.00506 2.14318 A10 2.02467 0.00003 0.00000 -0.00029 -0.00029 2.02437 A11 1.44556 0.00230 0.00000 0.00578 0.00580 1.45136 A12 1.42326 -0.00094 0.00000 0.00007 0.00007 1.42332 A13 1.98301 0.00082 0.00000 -0.00109 -0.00117 1.98184 A14 1.92183 -0.00042 0.00000 -0.00112 -0.00109 1.92074 A15 1.87888 -0.00039 0.00000 -0.00050 -0.00048 1.87839 A16 1.91220 0.00030 0.00000 0.00410 0.00413 1.91633 A17 1.90489 -0.00040 0.00000 -0.00142 -0.00140 1.90349 A18 1.85858 0.00003 0.00000 -0.00002 -0.00003 1.85854 A19 1.98178 -0.00038 0.00000 0.00031 0.00023 1.98201 A20 1.90300 0.00015 0.00000 -0.00047 -0.00045 1.90255 A21 1.92011 -0.00010 0.00000 0.00041 0.00043 1.92054 A22 1.87623 0.00017 0.00000 0.00107 0.00110 1.87733 A23 1.91858 0.00037 0.00000 -0.00053 -0.00050 1.91808 A24 1.85958 -0.00019 0.00000 -0.00086 -0.00087 1.85872 A25 2.09334 -0.00067 0.00000 0.00261 0.00257 2.09590 A26 2.09147 0.00018 0.00000 -0.00199 -0.00199 2.08947 A27 2.02710 0.00042 0.00000 0.00254 0.00255 2.02964 A28 1.86771 -0.00052 0.00000 -0.00147 -0.00147 1.86624 A29 2.20741 0.00119 0.00000 -0.00222 -0.00224 2.20517 A30 2.09302 -0.00060 0.00000 -0.00007 -0.00009 2.09293 A31 1.86741 0.00006 0.00000 0.00055 0.00054 1.86796 A32 2.19485 0.00030 0.00000 0.00101 0.00099 2.19584 A33 2.10355 -0.00033 0.00000 0.00249 0.00248 2.10603 A34 1.90251 0.00018 0.00000 0.00043 0.00043 1.90294 A35 2.35087 0.00007 0.00000 0.00174 0.00173 2.35260 A36 2.02981 -0.00025 0.00000 -0.00217 -0.00217 2.02764 A37 1.88444 -0.00013 0.00000 -0.00011 -0.00012 1.88432 A38 1.90271 0.00040 0.00000 0.00060 0.00060 1.90331 A39 2.35203 -0.00004 0.00000 -0.00001 -0.00001 2.35202 A40 2.02836 -0.00036 0.00000 -0.00057 -0.00057 2.02779 A41 1.12688 0.00031 0.00000 -0.00467 -0.00467 1.12221 D1 -0.01743 0.00084 0.00000 0.00391 0.00391 -0.01352 D2 2.95652 0.00092 0.00000 0.00187 0.00187 2.95839 D3 -2.98314 0.00023 0.00000 0.00376 0.00375 -2.97939 D4 -0.00918 0.00031 0.00000 0.00171 0.00171 -0.00747 D5 0.59659 -0.00021 0.00000 -0.00722 -0.00723 0.58936 D6 -2.95672 -0.00028 0.00000 0.00206 0.00204 -2.95468 D7 -2.72146 0.00038 0.00000 -0.00691 -0.00691 -2.72837 D8 0.00841 0.00032 0.00000 0.00236 0.00236 0.01077 D9 -0.55553 -0.00065 0.00000 -0.01183 -0.01181 -0.56734 D10 2.96039 0.00024 0.00000 0.00068 0.00069 2.96108 D11 1.22098 0.00131 0.00000 -0.00283 -0.00283 1.21815 D12 2.75498 -0.00082 0.00000 -0.00995 -0.00994 2.74504 D13 -0.01228 0.00007 0.00000 0.00256 0.00256 -0.00972 D14 -1.75169 0.00114 0.00000 -0.00095 -0.00095 -1.75265 D15 0.52478 0.00009 0.00000 0.02239 0.02238 0.54717 D16 2.67708 0.00075 0.00000 0.02613 0.02611 2.70320 D17 -1.58669 0.00035 0.00000 0.02523 0.02523 -1.56146 D18 -2.97651 -0.00060 0.00000 0.01044 0.01044 -2.96607 D19 -0.82421 0.00007 0.00000 0.01417 0.01417 -0.81004 D20 1.19520 -0.00034 0.00000 0.01327 0.01328 1.20848 D21 -1.63397 -0.00046 0.00000 0.01365 0.01366 -1.62031 D22 0.51833 0.00021 0.00000 0.01739 0.01738 0.53572 D23 2.53775 -0.00020 0.00000 0.01649 0.01650 2.55424 D24 -0.14378 0.00211 0.00000 0.00331 0.00331 -0.14047 D25 1.98265 0.00218 0.00000 0.00408 0.00407 1.98672 D26 -2.24557 0.00188 0.00000 0.00241 0.00241 -2.24316 D27 0.02846 0.00025 0.00000 -0.02443 -0.02443 0.00403 D28 -2.06287 0.00017 0.00000 -0.02566 -0.02566 -2.08852 D29 2.18691 0.00038 0.00000 -0.02458 -0.02459 2.16232 D30 -2.12909 -0.00002 0.00000 -0.02532 -0.02531 -2.15440 D31 2.06277 -0.00009 0.00000 -0.02655 -0.02653 2.03624 D32 0.02936 0.00011 0.00000 -0.02547 -0.02547 0.00389 D33 2.12528 0.00000 0.00000 -0.02679 -0.02680 2.09848 D34 0.03395 -0.00007 0.00000 -0.02802 -0.02802 0.00593 D35 -1.99946 0.00014 0.00000 -0.02694 -0.02695 -2.02641 D36 -0.57791 -0.00009 0.00000 0.01847 0.01848 -0.55943 D37 2.96076 0.00002 0.00000 0.01057 0.01056 2.97131 D38 1.52856 -0.00002 0.00000 0.01881 0.01882 1.54738 D39 -1.21596 0.00009 0.00000 0.01091 0.01089 -1.20506 D40 -2.73720 0.00004 0.00000 0.01811 0.01813 -2.71907 D41 0.80147 0.00015 0.00000 0.01021 0.01021 0.81168 D42 0.00225 0.00007 0.00000 0.00030 0.00030 0.00255 D43 2.63750 0.00002 0.00000 0.00907 0.00907 2.64657 D44 -2.63376 0.00021 0.00000 0.00788 0.00788 -2.62588 D45 0.00149 0.00016 0.00000 0.01665 0.01665 0.01814 D46 -0.00155 -0.00005 0.00000 0.00162 0.00162 0.00007 D47 -3.12826 -0.00024 0.00000 0.00045 0.00045 -3.12780 D48 2.67402 0.00044 0.00000 -0.00608 -0.00608 2.66793 D49 -0.45269 0.00025 0.00000 -0.00724 -0.00725 -0.45994 D50 -1.93521 -0.00029 0.00000 -0.00903 -0.00903 -1.94424 D51 1.77012 -0.00024 0.00000 -0.00011 -0.00011 1.77001 D52 -0.00226 -0.00007 0.00000 -0.00213 -0.00213 -0.00438 D53 3.14017 -0.00022 0.00000 -0.00530 -0.00530 3.13487 D54 -2.66935 -0.00024 0.00000 -0.00987 -0.00987 -2.67922 D55 0.47308 -0.00039 0.00000 -0.01304 -0.01305 0.46004 D56 0.00128 0.00004 0.00000 0.00314 0.00314 0.00441 D57 -3.14098 0.00016 0.00000 0.00565 0.00565 -3.13533 D58 0.00013 0.00001 0.00000 -0.00295 -0.00295 -0.00282 D59 3.12994 0.00016 0.00000 -0.00202 -0.00202 3.12792 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.043393 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-3.390901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992855 0.649298 -1.129271 2 6 0 1.386291 -0.527043 -0.487614 3 6 0 0.419583 -1.260447 0.196774 4 6 0 -0.719344 -0.568153 0.862284 5 6 0 -1.149858 0.711700 0.156819 6 6 0 -0.350806 1.016934 -1.063406 7 1 0 1.685806 1.174664 -1.803827 8 1 0 2.391839 -0.940832 -0.658438 9 1 0 0.653089 -2.272212 0.567425 10 1 0 -1.594250 -1.265588 0.951937 11 1 0 -0.400035 -0.319315 1.913078 12 1 0 -1.032119 1.578691 0.865778 13 1 0 -2.240854 0.658981 -0.104043 14 1 0 -0.725525 1.835263 -1.700557 15 6 0 -0.726996 -1.816051 -1.555379 16 6 0 -1.146361 -0.630964 -2.191679 17 6 0 -0.337784 -0.493799 -3.434614 18 8 0 0.551586 -1.582299 -3.526463 19 6 0 0.343955 -2.408858 -2.404734 20 8 0 1.033549 -3.413974 -2.341328 21 8 0 -0.288491 0.319875 -4.343036 22 1 0 -1.337695 -2.460430 -0.921148 23 1 0 -2.141956 -0.185988 -2.122530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396529 0.000000 3 C 2.394611 1.393123 0.000000 4 C 2.894841 2.501522 1.489741 0.000000 5 C 2.499828 2.895139 2.520735 1.523498 0.000000 6 C 1.394604 2.394349 2.714409 2.521230 1.490169 7 H 1.100553 2.172081 3.396394 3.991279 3.478428 8 H 2.169644 1.100695 2.173323 3.482950 3.992383 9 H 3.395503 2.167096 1.102531 2.207789 3.510405 10 H 3.832927 3.391369 2.150773 1.122459 2.177008 11 H 3.483424 2.999573 2.122075 1.126076 2.170178 12 H 2.990738 3.480588 3.258176 2.169512 1.126126 13 H 3.392353 3.835356 3.294331 2.180512 1.122987 14 H 2.164649 3.392857 3.807171 3.513488 2.211854 15 C 3.036017 2.695857 2.166422 2.720736 3.082200 16 C 2.709986 3.054335 2.924575 3.084311 2.705217 17 C 2.896873 3.414432 3.787919 4.314446 3.874414 18 O 3.304735 3.323387 3.739453 4.680262 4.660892 19 C 3.376418 2.881500 2.844717 3.897718 4.304755 20 O 4.240391 3.448921 3.384759 4.629736 5.294260 21 O 3.475435 4.287941 4.858875 5.298073 4.598280 22 H 3.891682 3.368388 2.403692 2.672770 3.355548 23 H 3.392831 3.903561 3.618718 3.328511 2.643016 6 7 8 9 10 6 C 0.000000 7 H 2.172761 0.000000 8 H 3.393958 2.507135 0.000000 9 H 3.806034 4.309327 2.509694 0.000000 10 H 3.289022 4.930298 4.311344 2.492323 0.000000 11 H 3.263043 4.516425 3.846237 2.594929 1.801492 12 H 2.121677 3.831077 4.516052 4.214071 2.900576 13 H 2.149602 4.309739 4.932403 4.173447 2.288483 14 H 1.102740 2.502313 4.302403 4.890364 4.172012 15 C 2.899889 3.850677 3.361197 2.572745 2.709571 16 C 2.149761 3.381108 3.868554 3.680267 3.238159 17 C 2.811602 3.088390 3.918908 4.490089 4.627763 18 O 3.692827 3.443076 3.467504 4.152855 4.976042 19 C 3.744049 3.873407 3.065694 2.991315 4.041157 20 O 4.814817 4.665827 3.285347 3.147891 4.729322 21 O 3.353467 3.328076 4.727559 5.631884 5.679388 22 H 3.617492 4.809843 4.035792 2.492889 2.236496 23 H 2.403535 4.074887 4.823759 4.404596 3.304220 11 12 13 14 15 11 H 0.000000 12 H 2.258052 0.000000 13 H 2.900767 1.802071 0.000000 14 H 4.219776 2.597288 2.495740 0.000000 15 C 3.791744 4.180835 3.244060 3.654199 0.000000 16 C 4.183678 3.774079 2.687024 2.549623 1.408962 17 C 5.350900 4.823970 4.005406 2.929475 2.330527 18 O 5.664744 5.638419 4.953182 4.079788 2.361056 19 C 4.854195 5.337638 4.624505 4.433082 1.489886 20 O 5.452710 6.283249 5.684727 5.573097 2.504115 21 O 6.289672 5.410115 4.679292 3.077352 3.539138 22 H 3.673747 4.427300 3.348743 4.408538 1.091067 23 H 4.397522 3.643599 2.190444 2.503955 2.231787 16 17 18 19 20 16 C 0.000000 17 C 1.489127 0.000000 18 O 2.360024 1.408633 0.000000 19 C 2.329666 2.278787 1.408754 0.000000 20 O 3.538297 3.406354 2.234249 1.220581 0.000000 21 O 2.503672 1.220544 2.234007 3.406316 4.438046 22 H 2.235577 3.344394 3.335891 2.243130 2.923860 23 H 1.092700 2.251965 3.343034 3.346721 4.533387 21 22 23 21 O 0.000000 22 H 4.532135 0.000000 23 H 2.936303 2.695041 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 0.830058 -0.670406 1.452560 2 6 0 0.853175 0.725698 1.427004 3 6 0 1.332530 1.356867 0.281301 4 6 0 2.410222 0.725748 -0.530856 5 6 0 2.378923 -0.797217 -0.505520 6 6 0 1.273228 -1.356586 0.322216 7 1 0 0.321618 -1.204449 2.269569 8 1 0 0.355802 1.302001 2.222003 9 1 0 1.208389 2.445305 0.156933 10 1 0 2.356029 1.089532 -1.591345 11 1 0 3.397572 1.080161 -0.121490 12 1 0 3.349062 -1.176950 -0.077978 13 1 0 2.313176 -1.198218 -1.552408 14 1 0 1.103910 -2.443220 0.241014 15 6 0 -0.264966 0.699119 -1.025892 16 6 0 -0.275194 -0.709799 -1.021484 17 6 0 -1.471874 -1.134717 -0.243730 18 8 0 -2.155394 0.010476 0.209680 19 6 0 -1.454581 1.144003 -0.247011 20 8 0 -1.930205 2.227718 0.051583 21 8 0 -1.959546 -2.210211 0.064841 22 1 0 0.144235 1.340368 -1.808057 23 1 0 0.142240 -1.354655 -1.798596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572246 0.8607442 0.6527945 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8446720724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513997881392E-01 A.U. after 14 cycles Convg = 0.3511D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889724 -0.000350442 -0.000141315 2 6 0.000105175 0.000721635 0.000302461 3 6 -0.001088277 -0.001084935 -0.001692119 4 6 -0.000166510 0.001155944 0.000061535 5 6 0.000237630 0.000462468 0.000949549 6 6 -0.000010172 -0.000090296 -0.000851351 7 1 0.000094872 0.000081271 0.000163607 8 1 0.000087436 -0.000058411 0.000529828 9 1 0.000247594 0.000021284 -0.000378108 10 1 0.000081475 -0.000171496 0.000180851 11 1 0.000062382 -0.000069355 -0.000053986 12 1 -0.000066678 0.000015166 -0.000073808 13 1 0.000202149 0.000047607 0.000606386 14 1 -0.000093775 0.000071211 0.000218038 15 6 0.001588180 -0.001503784 -0.000748640 16 6 0.000731122 0.000552606 0.000234041 17 6 0.000262704 0.000204550 -0.000006621 18 8 0.000236172 0.000051740 0.000062490 19 6 -0.000221305 -0.000174968 -0.000042299 20 8 0.000076386 -0.000045718 0.000076278 21 8 -0.000307956 0.000055353 -0.000200762 22 1 -0.000958100 -0.000192039 0.001259815 23 1 -0.000210781 0.000300608 -0.000455871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692119 RMS 0.000547547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002103466 RMS 0.000557237 Search for a saddle point. Step number 52 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.59038 0.00099 0.00857 0.01062 0.01250 Eigenvalues --- 0.01397 0.01737 0.02388 0.02729 0.02736 Eigenvalues --- 0.03586 0.03835 0.04095 0.04356 0.04920 Eigenvalues --- 0.05343 0.05598 0.05941 0.06693 0.06932 Eigenvalues --- 0.07461 0.07679 0.08780 0.09295 0.09790 Eigenvalues --- 0.10061 0.11249 0.11742 0.12439 0.12878 Eigenvalues --- 0.15992 0.16800 0.19777 0.20956 0.21749 Eigenvalues --- 0.24123 0.26504 0.28255 0.28959 0.30666 Eigenvalues --- 0.32023 0.32592 0.32765 0.33071 0.34710 Eigenvalues --- 0.35004 0.35365 0.35848 0.36314 0.36538 Eigenvalues --- 0.37949 0.40388 0.41473 0.46466 0.52217 Eigenvalues --- 0.56192 0.72862 0.76197 0.89085 1.18584 Eigenvalues --- 1.21099 1.23099 3.179101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58997 0.28614 -0.26257 -0.21849 -0.18043 R1 D24 D26 D21 A29 1 0.17554 0.17479 0.15358 -0.14467 0.14406 RFO step: Lambda0=2.324547055D-09 Lambda=-8.42663379D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02158211 RMS(Int)= 0.00027118 Iteration 2 RMS(Cart)= 0.00033924 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63906 0.00042 0.00000 -0.00058 -0.00051 2.63855 R2 2.63542 0.00003 0.00000 -0.00050 -0.00043 2.63499 R3 2.07974 0.00000 0.00000 0.00033 0.00033 2.08007 R4 2.63262 -0.00025 0.00000 0.00299 0.00299 2.63561 R5 2.08001 0.00002 0.00000 -0.00036 -0.00036 2.07965 R6 2.81520 0.00079 0.00000 -0.00086 -0.00092 2.81429 R7 2.08348 -0.00009 0.00000 -0.00010 -0.00010 2.08338 R8 4.54232 -0.00058 0.00000 -0.03179 -0.03179 4.51053 R9 2.87899 -0.00047 0.00000 -0.00057 -0.00064 2.87836 R10 2.12114 0.00006 0.00000 -0.00042 -0.00042 2.12072 R11 2.12798 -0.00005 0.00000 0.00034 0.00034 2.12831 R12 2.81601 0.00026 0.00000 -0.00478 -0.00477 2.81124 R13 2.12807 -0.00004 0.00000 -0.00058 -0.00058 2.12749 R14 2.12214 -0.00034 0.00000 -0.00196 -0.00196 2.12018 R15 2.08388 -0.00004 0.00000 -0.00083 -0.00083 2.08305 R16 2.66255 0.00087 0.00000 0.00089 0.00090 2.66345 R17 2.81548 0.00010 0.00000 -0.00041 -0.00042 2.81506 R18 2.06182 0.00150 0.00000 0.00439 0.00439 2.06621 R19 2.81404 0.00008 0.00000 -0.00005 -0.00004 2.81400 R20 2.06490 0.00029 0.00000 0.00040 0.00040 2.06531 R21 2.66193 0.00007 0.00000 0.00178 0.00178 2.66371 R22 2.30649 0.00017 0.00000 0.00036 0.00036 2.30686 R23 2.66216 0.00015 0.00000 0.00091 0.00090 2.66306 R24 2.30656 0.00008 0.00000 0.00025 0.00025 2.30681 A1 2.06211 0.00071 0.00000 0.00147 0.00144 2.06355 A2 2.10172 -0.00043 0.00000 -0.00112 -0.00111 2.10062 A3 2.10569 -0.00019 0.00000 -0.00040 -0.00038 2.10531 A4 2.06425 -0.00013 0.00000 -0.00105 -0.00117 2.06308 A5 2.09754 0.00047 0.00000 0.00053 0.00058 2.09813 A6 2.10861 -0.00032 0.00000 0.00138 0.00143 2.11004 A7 2.10055 -0.00105 0.00000 -0.01075 -0.01090 2.08966 A8 2.09589 0.00069 0.00000 0.00112 0.00119 2.09708 A9 2.14318 -0.00073 0.00000 0.01379 0.01382 2.15700 A10 2.02437 0.00011 0.00000 0.00728 0.00735 2.03172 A11 1.45136 0.00210 0.00000 0.00348 0.00358 1.45493 A12 1.42332 -0.00063 0.00000 -0.00850 -0.00851 1.41481 A13 1.98184 0.00098 0.00000 0.00088 0.00054 1.98238 A14 1.92074 -0.00019 0.00000 0.00666 0.00675 1.92749 A15 1.87839 -0.00056 0.00000 -0.00764 -0.00752 1.87088 A16 1.91633 -0.00019 0.00000 -0.00157 -0.00145 1.91488 A17 1.90349 -0.00020 0.00000 0.00005 0.00011 1.90360 A18 1.85854 0.00011 0.00000 0.00149 0.00145 1.85999 A19 1.98201 -0.00032 0.00000 0.00093 0.00066 1.98267 A20 1.90255 0.00025 0.00000 -0.00002 0.00005 1.90260 A21 1.92054 -0.00023 0.00000 0.00236 0.00244 1.92298 A22 1.87733 0.00015 0.00000 0.00364 0.00370 1.88103 A23 1.91808 0.00033 0.00000 -0.00539 -0.00528 1.91280 A24 1.85872 -0.00016 0.00000 -0.00162 -0.00166 1.85706 A25 2.09590 -0.00063 0.00000 0.00243 0.00228 2.09819 A26 2.08947 0.00045 0.00000 0.01078 0.01084 2.10031 A27 2.02964 0.00003 0.00000 -0.01023 -0.01018 2.01946 A28 1.86624 -0.00037 0.00000 0.00046 0.00044 1.86668 A29 2.20517 0.00126 0.00000 -0.00280 -0.00280 2.20238 A30 2.09293 -0.00073 0.00000 0.00298 0.00299 2.09592 A31 1.86796 0.00012 0.00000 0.00025 0.00023 1.86819 A32 2.19584 0.00032 0.00000 -0.00077 -0.00077 2.19507 A33 2.10603 -0.00051 0.00000 -0.00133 -0.00132 2.10471 A34 1.90294 -0.00004 0.00000 -0.00066 -0.00067 1.90227 A35 2.35260 -0.00017 0.00000 -0.00177 -0.00177 2.35083 A36 2.02764 0.00021 0.00000 0.00244 0.00244 2.03008 A37 1.88432 0.00006 0.00000 0.00031 0.00027 1.88459 A38 1.90331 0.00023 0.00000 -0.00039 -0.00042 1.90289 A39 2.35202 -0.00016 0.00000 -0.00110 -0.00108 2.35093 A40 2.02779 -0.00006 0.00000 0.00145 0.00146 2.02925 A41 1.12221 -0.00200 0.00000 -0.00013 -0.00013 1.12209 D1 -0.01352 0.00072 0.00000 -0.00260 -0.00256 -0.01609 D2 2.95839 0.00077 0.00000 0.00320 0.00324 2.96163 D3 -2.97939 0.00017 0.00000 -0.00224 -0.00223 -2.98162 D4 -0.00747 0.00021 0.00000 0.00356 0.00357 -0.00390 D5 0.58936 0.00007 0.00000 -0.00399 -0.00404 0.58532 D6 -2.95468 -0.00035 0.00000 0.00210 0.00210 -2.95258 D7 -2.72837 0.00060 0.00000 -0.00443 -0.00445 -2.73282 D8 0.01077 0.00018 0.00000 0.00166 0.00169 0.01246 D9 -0.56734 -0.00057 0.00000 -0.01532 -0.01524 -0.58258 D10 2.96108 0.00015 0.00000 -0.00992 -0.00991 2.95117 D11 1.21815 0.00101 0.00000 -0.00869 -0.00873 1.20943 D12 2.74504 -0.00070 0.00000 -0.02106 -0.02099 2.72406 D13 -0.00972 0.00002 0.00000 -0.01567 -0.01566 -0.02538 D14 -1.75265 0.00089 0.00000 -0.01444 -0.01448 -1.76712 D15 0.54717 0.00019 0.00000 0.04203 0.04198 0.58915 D16 2.70320 0.00050 0.00000 0.04571 0.04565 2.74885 D17 -1.56146 0.00021 0.00000 0.04673 0.04671 -1.51475 D18 -2.96607 -0.00037 0.00000 0.03574 0.03572 -2.93034 D19 -0.81004 -0.00005 0.00000 0.03942 0.03940 -0.77064 D20 1.20848 -0.00034 0.00000 0.04044 0.04046 1.24894 D21 -1.62031 -0.00001 0.00000 0.02621 0.02619 -1.59412 D22 0.53572 0.00031 0.00000 0.02989 0.02987 0.56559 D23 2.55424 0.00002 0.00000 0.03091 0.03093 2.58517 D24 -0.14047 0.00191 0.00000 0.02172 0.02175 -0.11872 D25 1.98672 0.00189 0.00000 0.01459 0.01456 2.00128 D26 -2.24316 0.00165 0.00000 0.02313 0.02314 -2.22002 D27 0.00403 0.00038 0.00000 -0.04724 -0.04727 -0.04324 D28 -2.08852 0.00022 0.00000 -0.05245 -0.05244 -2.14096 D29 2.16232 0.00040 0.00000 -0.05182 -0.05185 2.11047 D30 -2.15440 0.00007 0.00000 -0.05540 -0.05539 -2.20979 D31 2.03624 -0.00009 0.00000 -0.06060 -0.06056 1.97568 D32 0.00389 0.00009 0.00000 -0.05997 -0.05997 -0.05608 D33 2.09848 0.00016 0.00000 -0.05633 -0.05638 2.04210 D34 0.00593 0.00000 0.00000 -0.06154 -0.06155 -0.05561 D35 -2.02641 0.00018 0.00000 -0.06091 -0.06096 -2.08737 D36 -0.55943 -0.00040 0.00000 0.03103 0.03100 -0.52843 D37 2.97131 -0.00010 0.00000 0.02056 0.02058 2.99190 D38 1.54738 -0.00019 0.00000 0.03412 0.03407 1.58145 D39 -1.20506 0.00011 0.00000 0.02366 0.02365 -1.18141 D40 -2.71907 -0.00012 0.00000 0.03138 0.03137 -2.68770 D41 0.81168 0.00018 0.00000 0.02092 0.02095 0.83263 D42 0.00255 0.00011 0.00000 -0.00682 -0.00682 -0.00427 D43 2.64657 -0.00021 0.00000 -0.01091 -0.01091 2.63566 D44 -2.62588 0.00010 0.00000 -0.00919 -0.00919 -2.63507 D45 0.01814 -0.00021 0.00000 -0.01328 -0.01328 0.00485 D46 0.00007 -0.00009 0.00000 0.01298 0.01298 0.01305 D47 -3.12780 -0.00032 0.00000 0.01650 0.01649 -3.11131 D48 2.66793 0.00060 0.00000 0.01321 0.01321 2.68114 D49 -0.45994 0.00038 0.00000 0.01672 0.01672 -0.44322 D50 -1.94424 0.00014 0.00000 -0.00293 -0.00293 -1.94717 D51 1.77001 -0.00007 0.00000 -0.00463 -0.00463 1.76538 D52 -0.00438 -0.00009 0.00000 -0.00144 -0.00145 -0.00583 D53 3.13487 -0.00020 0.00000 0.00085 0.00085 3.13572 D54 -2.67922 -0.00007 0.00000 0.00223 0.00223 -2.67699 D55 0.46004 -0.00018 0.00000 0.00453 0.00453 0.46456 D56 0.00441 0.00003 0.00000 0.00960 0.00960 0.01402 D57 -3.13533 0.00012 0.00000 0.00780 0.00779 -3.12754 D58 -0.00282 0.00004 0.00000 -0.01387 -0.01387 -0.01669 D59 3.12792 0.00022 0.00000 -0.01667 -0.01668 3.11124 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.091536 0.001800 NO RMS Displacement 0.021568 0.001200 NO Predicted change in Energy=-4.444632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991973 0.657726 -1.120438 2 6 0 1.385478 -0.525408 -0.492037 3 6 0 0.416400 -1.266873 0.183474 4 6 0 -0.706354 -0.566322 0.866507 5 6 0 -1.158058 0.701121 0.152665 6 6 0 -0.351911 1.023799 -1.055263 7 1 0 1.686867 1.191506 -1.786619 8 1 0 2.393019 -0.934152 -0.662018 9 1 0 0.644744 -2.286424 0.535366 10 1 0 -1.579479 -1.259282 0.996404 11 1 0 -0.351597 -0.299146 1.901502 12 1 0 -1.076394 1.570906 0.862787 13 1 0 -2.241426 0.621994 -0.128086 14 1 0 -0.735912 1.846271 -1.680687 15 6 0 -0.730388 -1.808564 -1.554290 16 6 0 -1.140109 -0.623766 -2.198412 17 6 0 -0.325416 -0.497095 -3.438438 18 8 0 0.559650 -1.591157 -3.519590 19 6 0 0.333996 -2.417163 -2.400337 20 8 0 1.003923 -3.435635 -2.336694 21 8 0 -0.268580 0.313664 -4.349281 22 1 0 -1.349079 -2.441432 -0.912261 23 1 0 -2.134870 -0.175114 -2.138229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.394901 1.394704 0.000000 4 C 2.886270 2.494610 1.489256 0.000000 5 C 2.499061 2.896479 2.520490 1.523160 0.000000 6 C 1.394374 2.394951 2.715134 2.519388 1.487644 7 H 1.100726 2.171307 3.396908 3.982028 3.477772 8 H 2.169598 1.100502 2.175450 3.475314 3.993492 9 H 3.395626 2.169199 1.102476 2.212210 3.510268 10 H 3.842955 3.397793 2.155098 1.122236 2.175470 11 H 3.442805 2.966084 2.116114 1.126256 2.170102 12 H 3.007527 3.505837 3.277635 2.169029 1.125819 13 H 3.382440 3.821442 3.275504 2.181227 1.121948 14 H 2.170738 3.396770 3.807175 3.508514 2.202443 15 C 3.039299 2.692909 2.151366 2.721029 3.065145 16 C 2.711092 3.049588 2.917138 3.095993 2.698743 17 C 2.905555 3.407234 3.776387 4.322321 3.876214 18 O 3.316671 3.314195 3.719995 4.678771 4.657308 19 C 3.394998 2.885474 2.829494 3.896179 4.297410 20 O 4.270249 3.466665 3.376382 4.628013 5.289974 21 O 3.483217 4.279986 4.849037 5.307585 4.605303 22 H 3.889556 3.365344 2.386869 2.663296 3.323582 23 H 3.392147 3.901987 3.618179 3.349946 2.640103 6 7 8 9 10 6 C 0.000000 7 H 2.172469 0.000000 8 H 3.394533 2.506353 0.000000 9 H 3.805391 4.309715 2.513730 0.000000 10 H 3.305861 4.941720 4.317038 2.492939 0.000000 11 H 3.239235 4.469857 3.808909 2.609272 1.802432 12 H 2.122055 3.846935 4.542816 4.236569 2.877657 13 H 2.142748 4.301925 4.917800 4.150788 2.289508 14 H 1.102303 2.511931 4.307975 4.888381 4.186033 15 C 2.900785 3.859730 3.363988 2.546763 2.743848 16 C 2.154650 3.384757 3.865209 3.663834 3.286910 17 C 2.827250 3.103089 3.910168 4.464754 4.671341 18 O 3.707000 3.466557 3.458123 4.115010 5.008015 19 C 3.757647 3.902487 3.075817 2.954998 4.066930 20 O 4.833933 4.709505 3.315350 3.114230 4.745527 21 O 3.370726 3.340900 4.715619 5.608422 5.724418 22 H 3.608687 4.814532 4.042007 2.468802 2.256893 23 H 2.406066 4.073936 4.822563 4.396816 3.363005 11 12 13 14 15 11 H 0.000000 12 H 2.258617 0.000000 13 H 2.922187 1.799879 0.000000 14 H 4.193160 2.580894 2.485155 0.000000 15 C 3.790030 4.169268 3.197640 3.657023 0.000000 16 C 4.187652 3.767172 2.655384 2.555874 1.409436 17 C 5.343672 4.831266 3.985208 2.957965 2.331087 18 O 5.646937 5.646283 4.924059 4.108035 2.360904 19 C 4.843744 5.342459 4.586108 4.454151 1.489665 20 O 5.444016 6.295225 5.645759 5.599634 2.503469 21 O 6.281299 5.422073 4.669654 3.112664 3.539645 22 H 3.674456 4.395908 3.285695 4.398960 1.093391 23 H 4.417565 3.629746 2.165043 2.500485 2.231974 16 17 18 19 20 16 C 0.000000 17 C 1.489105 0.000000 18 O 2.360199 1.409574 0.000000 19 C 2.330243 2.280162 1.409231 0.000000 20 O 3.538730 3.408226 2.235782 1.220713 0.000000 21 O 2.502913 1.220735 2.236670 3.408650 4.441510 22 H 2.236463 3.348120 3.341314 2.246709 2.924735 23 H 1.092913 2.251297 3.342719 3.345262 4.530166 21 22 23 21 O 0.000000 22 H 4.535542 0.000000 23 H 2.934398 2.693819 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 0.848409 -0.687133 1.446980 2 6 0 0.850015 0.709060 1.433498 3 6 0 1.313385 1.356696 0.288485 4 6 0 2.408959 0.745025 -0.513674 5 6 0 2.376157 -0.777709 -0.528643 6 6 0 1.291671 -1.358281 0.307963 7 1 0 0.354668 -1.234986 2.264094 8 1 0 0.353763 1.271241 2.238974 9 1 0 1.164637 2.442406 0.167817 10 1 0 2.388593 1.134481 -1.565968 11 1 0 3.382660 1.087668 -0.063171 12 1 0 3.357348 -1.169508 -0.139765 13 1 0 2.280444 -1.152416 -1.581830 14 1 0 1.141300 -2.445749 0.208599 15 6 0 -0.264555 0.699575 -1.017911 16 6 0 -0.276698 -0.709808 -1.019524 17 6 0 -1.472727 -1.136763 -0.241927 18 8 0 -2.153012 0.008503 0.219028 19 6 0 -1.457396 1.143347 -0.243766 20 8 0 -1.939680 2.227192 0.044021 21 8 0 -1.959289 -2.214238 0.062212 22 1 0 0.153254 1.342452 -1.797428 23 1 0 0.135859 -1.351306 -1.802298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568266 0.8601905 0.6521102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7997532901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513794596455E-01 A.U. after 14 cycles Convg = 0.5964D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247339 -0.000664947 -0.000395859 2 6 0.000407300 0.001530859 0.000034691 3 6 -0.001117975 -0.001231895 -0.003185117 4 6 -0.000615200 0.000934930 0.001152687 5 6 -0.000201638 0.000224130 0.002687849 6 6 -0.000547379 -0.000948866 -0.002396215 7 1 0.000038424 0.000117906 0.000246667 8 1 0.000004389 -0.000236180 0.000314409 9 1 0.000474178 0.000375847 0.000383622 10 1 0.000358168 -0.000420771 -0.000072233 11 1 -0.000356750 0.000034346 0.000235379 12 1 0.000122279 0.000144792 0.000137426 13 1 -0.000886809 -0.000172256 0.000954869 14 1 0.000893923 0.000282577 -0.000611166 15 6 0.001048573 -0.002311507 0.001263823 16 6 0.000765955 0.001812696 0.000090992 17 6 0.000584867 0.000174206 0.000485914 18 8 -0.000434097 0.000080384 -0.000013734 19 6 -0.000245509 0.000085697 -0.000570375 20 8 0.000127079 0.000500312 0.000022169 21 8 -0.000006742 -0.000723750 0.000123121 22 1 -0.000582052 0.000204984 -0.000287681 23 1 -0.000078323 0.000206506 -0.000601238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185117 RMS 0.000868050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005873829 RMS 0.000833116 Search for a saddle point. Step number 53 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 50 51 52 53 Eigenvalues --- -0.59208 0.00128 0.00870 0.00951 0.01310 Eigenvalues --- 0.01365 0.01618 0.02394 0.02717 0.02900 Eigenvalues --- 0.03530 0.03776 0.03973 0.04376 0.04969 Eigenvalues --- 0.05361 0.05639 0.05929 0.06761 0.07026 Eigenvalues --- 0.07439 0.07636 0.08782 0.09285 0.09756 Eigenvalues --- 0.10000 0.11253 0.11755 0.12441 0.12876 Eigenvalues --- 0.15981 0.16759 0.19813 0.20939 0.21758 Eigenvalues --- 0.24116 0.26555 0.28261 0.28997 0.30665 Eigenvalues --- 0.32036 0.32661 0.32783 0.33075 0.34722 Eigenvalues --- 0.35028 0.35367 0.35842 0.36315 0.36529 Eigenvalues --- 0.38000 0.40407 0.41582 0.46500 0.52015 Eigenvalues --- 0.56164 0.72905 0.76213 0.89172 1.18599 Eigenvalues --- 1.21099 1.23107 3.145341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58506 0.31655 -0.26226 -0.21703 -0.18153 R1 D24 D26 D21 A29 1 0.17555 0.17239 0.14959 -0.14221 0.14083 RFO step: Lambda0=3.945765561D-05 Lambda=-1.64082243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01285577 RMS(Int)= 0.00009999 Iteration 2 RMS(Cart)= 0.00012627 RMS(Int)= 0.00001878 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 -0.00056 0.00000 0.00024 0.00026 2.63880 R2 2.63499 0.00059 0.00000 -0.00090 -0.00089 2.63410 R3 2.08007 -0.00007 0.00000 -0.00018 -0.00018 2.07989 R4 2.63561 0.00012 0.00000 -0.00229 -0.00229 2.63331 R5 2.07965 0.00004 0.00000 0.00036 0.00036 2.08001 R6 2.81429 0.00141 0.00000 0.00266 0.00265 2.81693 R7 2.08338 -0.00013 0.00000 -0.00010 -0.00010 2.08328 R8 4.51053 -0.00112 0.00000 -0.00118 -0.00118 4.50934 R9 2.87836 -0.00050 0.00000 0.00073 0.00072 2.87907 R10 2.12072 -0.00003 0.00000 0.00012 0.00012 2.12084 R11 2.12831 0.00011 0.00000 -0.00020 -0.00020 2.12811 R12 2.81124 0.00307 0.00000 0.00525 0.00524 2.81648 R13 2.12749 0.00021 0.00000 0.00036 0.00036 2.12785 R14 2.12018 0.00063 0.00000 0.00238 0.00238 2.12255 R15 2.08305 0.00025 0.00000 0.00055 0.00055 2.08360 R16 2.66345 0.00167 0.00000 -0.00123 -0.00122 2.66223 R17 2.81506 0.00010 0.00000 0.00079 0.00080 2.81585 R18 2.06621 0.00043 0.00000 -0.00213 -0.00213 2.06408 R19 2.81400 -0.00019 0.00000 -0.00090 -0.00090 2.81310 R20 2.06531 0.00012 0.00000 -0.00078 -0.00078 2.06453 R21 2.66371 -0.00081 0.00000 -0.00092 -0.00093 2.66278 R22 2.30686 -0.00057 0.00000 -0.00038 -0.00038 2.30648 R23 2.66306 -0.00057 0.00000 -0.00160 -0.00160 2.66146 R24 2.30681 -0.00035 0.00000 -0.00034 -0.00034 2.30647 A1 2.06355 0.00037 0.00000 -0.00028 -0.00029 2.06325 A2 2.10062 -0.00024 0.00000 0.00045 0.00046 2.10108 A3 2.10531 -0.00010 0.00000 0.00014 0.00014 2.10545 A4 2.06308 -0.00024 0.00000 -0.00010 -0.00014 2.06294 A5 2.09813 0.00048 0.00000 0.00081 0.00082 2.09895 A6 2.11004 -0.00029 0.00000 -0.00203 -0.00202 2.10802 A7 2.08966 0.00008 0.00000 0.00559 0.00556 2.09521 A8 2.09708 0.00021 0.00000 -0.00232 -0.00231 2.09477 A9 2.15700 -0.00149 0.00000 -0.00182 -0.00184 2.15517 A10 2.03172 -0.00052 0.00000 -0.00596 -0.00596 2.02577 A11 1.45493 0.00147 0.00000 0.00056 0.00058 1.45551 A12 1.41481 0.00044 0.00000 0.00590 0.00591 1.42072 A13 1.98238 0.00037 0.00000 -0.00112 -0.00122 1.98116 A14 1.92749 -0.00010 0.00000 -0.00682 -0.00679 1.92069 A15 1.87088 -0.00028 0.00000 0.00489 0.00493 1.87581 A16 1.91488 -0.00012 0.00000 0.00445 0.00448 1.91936 A17 1.90360 0.00013 0.00000 -0.00016 -0.00014 1.90346 A18 1.85999 -0.00002 0.00000 -0.00120 -0.00120 1.85879 A19 1.98267 -0.00083 0.00000 -0.00071 -0.00080 1.98187 A20 1.90260 0.00031 0.00000 0.00071 0.00074 1.90334 A21 1.92298 -0.00044 0.00000 -0.00223 -0.00221 1.92077 A22 1.88103 0.00053 0.00000 -0.00281 -0.00279 1.87824 A23 1.91280 0.00069 0.00000 0.00462 0.00466 1.91746 A24 1.85706 -0.00021 0.00000 0.00045 0.00044 1.85750 A25 2.09819 -0.00027 0.00000 -0.00090 -0.00095 2.09723 A26 2.10031 -0.00097 0.00000 -0.01206 -0.01204 2.08827 A27 2.01946 0.00109 0.00000 0.01318 0.01321 2.03267 A28 1.86668 -0.00073 0.00000 -0.00069 -0.00069 1.86599 A29 2.20238 0.00185 0.00000 0.00514 0.00512 2.20750 A30 2.09592 -0.00082 0.00000 -0.00017 -0.00020 2.09572 A31 1.86819 -0.00024 0.00000 0.00020 0.00019 1.86838 A32 2.19507 0.00054 0.00000 0.00170 0.00167 2.19674 A33 2.10471 -0.00043 0.00000 0.00326 0.00324 2.10795 A34 1.90227 0.00039 0.00000 0.00041 0.00042 1.90269 A35 2.35083 0.00019 0.00000 0.00257 0.00256 2.35340 A36 2.03008 -0.00057 0.00000 -0.00298 -0.00298 2.02709 A37 1.88459 0.00009 0.00000 -0.00035 -0.00035 1.88425 A38 1.90289 0.00050 0.00000 0.00038 0.00038 1.90327 A39 2.35093 -0.00006 0.00000 0.00061 0.00061 2.35154 A40 2.02925 -0.00043 0.00000 -0.00103 -0.00104 2.02821 A41 1.12209 -0.00587 0.00000 0.00575 0.00575 1.12783 D1 -0.01609 0.00055 0.00000 0.00843 0.00844 -0.00765 D2 2.96163 0.00022 0.00000 -0.00072 -0.00072 2.96091 D3 -2.98162 0.00031 0.00000 0.00645 0.00645 -2.97517 D4 -0.00390 -0.00002 0.00000 -0.00270 -0.00271 -0.00662 D5 0.58532 0.00027 0.00000 -0.00081 -0.00083 0.58450 D6 -2.95258 0.00009 0.00000 0.00274 0.00272 -2.94986 D7 -2.73282 0.00049 0.00000 0.00121 0.00120 -2.73162 D8 0.01246 0.00031 0.00000 0.00476 0.00475 0.01721 D9 -0.58258 -0.00088 0.00000 0.00086 0.00087 -0.58171 D10 2.95117 -0.00011 0.00000 0.00996 0.00998 2.96114 D11 1.20943 0.00016 0.00000 0.00483 0.00484 1.21426 D12 2.72406 -0.00062 0.00000 0.00980 0.00980 2.73386 D13 -0.02538 0.00015 0.00000 0.01890 0.01890 -0.00648 D14 -1.76712 0.00042 0.00000 0.01377 0.01376 -1.75336 D15 0.58915 0.00028 0.00000 -0.01993 -0.01994 0.56920 D16 2.74885 0.00031 0.00000 -0.02017 -0.02018 2.72867 D17 -1.51475 0.00008 0.00000 -0.02241 -0.02241 -1.53717 D18 -2.93034 -0.00032 0.00000 -0.02803 -0.02803 -2.95837 D19 -0.77064 -0.00028 0.00000 -0.02827 -0.02827 -0.79891 D20 1.24894 -0.00051 0.00000 -0.03051 -0.03050 1.21844 D21 -1.59412 0.00111 0.00000 -0.01957 -0.01959 -1.61370 D22 0.56559 0.00115 0.00000 -0.01982 -0.01983 0.54576 D23 2.58517 0.00092 0.00000 -0.02205 -0.02206 2.56311 D24 -0.11872 0.00105 0.00000 -0.01201 -0.01199 -0.13071 D25 2.00128 0.00179 0.00000 -0.00522 -0.00525 1.99603 D26 -2.22002 0.00080 0.00000 -0.01281 -0.01280 -2.23282 D27 -0.04324 0.00059 0.00000 0.02678 0.02676 -0.01648 D28 -2.14096 0.00024 0.00000 0.03031 0.03031 -2.11065 D29 2.11047 0.00056 0.00000 0.03063 0.03061 2.14107 D30 -2.20979 0.00055 0.00000 0.03312 0.03312 -2.17667 D31 1.97568 0.00020 0.00000 0.03665 0.03667 2.01234 D32 -0.05608 0.00052 0.00000 0.03697 0.03697 -0.01912 D33 2.04210 0.00056 0.00000 0.03215 0.03213 2.07423 D34 -0.05561 0.00021 0.00000 0.03568 0.03567 -0.01994 D35 -2.08737 0.00053 0.00000 0.03599 0.03597 -2.05140 D36 -0.52843 -0.00066 0.00000 -0.01779 -0.01780 -0.54623 D37 2.99190 -0.00006 0.00000 -0.01583 -0.01584 2.97606 D38 1.58145 -0.00043 0.00000 -0.01931 -0.01932 1.56212 D39 -1.18141 0.00018 0.00000 -0.01735 -0.01736 -1.19877 D40 -2.68770 -0.00002 0.00000 -0.01789 -0.01789 -2.70558 D41 0.83263 0.00058 0.00000 -0.01593 -0.01593 0.81671 D42 -0.00427 0.00021 0.00000 -0.00109 -0.00109 -0.00536 D43 2.63566 -0.00022 0.00000 0.01015 0.01015 2.64581 D44 -2.63507 0.00003 0.00000 -0.00919 -0.00920 -2.64427 D45 0.00485 -0.00040 0.00000 0.00205 0.00204 0.00689 D46 0.01305 -0.00031 0.00000 0.00233 0.00233 0.01538 D47 -3.11131 -0.00063 0.00000 0.00537 0.00537 -3.10594 D48 2.68114 0.00079 0.00000 0.01171 0.01170 2.69284 D49 -0.44322 0.00047 0.00000 0.01475 0.01474 -0.42848 D50 -1.94717 0.00080 0.00000 0.00942 0.00943 -1.93774 D51 1.76538 0.00043 0.00000 0.00021 0.00020 1.76558 D52 -0.00583 -0.00004 0.00000 -0.00048 -0.00048 -0.00631 D53 3.13572 -0.00028 0.00000 -0.00410 -0.00410 3.13162 D54 -2.67699 0.00003 0.00000 -0.01054 -0.01055 -2.68754 D55 0.46456 -0.00021 0.00000 -0.01416 -0.01417 0.45039 D56 0.01402 -0.00015 0.00000 0.00195 0.00195 0.01597 D57 -3.12754 0.00004 0.00000 0.00481 0.00480 -3.12274 D58 -0.01669 0.00028 0.00000 -0.00263 -0.00263 -0.01932 D59 3.11124 0.00053 0.00000 -0.00502 -0.00502 3.10622 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.051299 0.001800 NO RMS Displacement 0.012845 0.001200 NO Predicted change in Energy=-6.397566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989371 0.655274 -1.126490 2 6 0 1.383843 -0.523448 -0.490154 3 6 0 0.415313 -1.262353 0.186444 4 6 0 -0.715448 -0.566896 0.864513 5 6 0 -1.154831 0.709741 0.158601 6 6 0 -0.353245 1.023613 -1.058073 7 1 0 1.682353 1.183773 -1.798692 8 1 0 2.389703 -0.936338 -0.661314 9 1 0 0.650157 -2.275476 0.552183 10 1 0 -1.587553 -1.265058 0.972010 11 1 0 -0.378743 -0.312557 1.908617 12 1 0 -1.050053 1.577201 0.868837 13 1 0 -2.244195 0.647114 -0.107775 14 1 0 -0.727577 1.841660 -1.695555 15 6 0 -0.728268 -1.816079 -1.556683 16 6 0 -1.143230 -0.631654 -2.196707 17 6 0 -0.327903 -0.495849 -3.434778 18 8 0 0.563548 -1.583839 -3.519104 19 6 0 0.339662 -2.416044 -2.405167 20 8 0 1.011874 -3.433205 -2.348458 21 8 0 -0.274469 0.315034 -4.345448 22 1 0 -1.337170 -2.453094 -0.911322 23 1 0 -2.136662 -0.182067 -2.129457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.393874 1.393490 0.000000 4 C 2.892093 2.498806 1.490657 0.000000 5 C 2.500405 2.895946 2.520968 1.523539 0.000000 6 C 1.393905 2.394453 2.713880 2.521358 1.490419 7 H 1.100632 2.171632 3.395540 3.988352 3.479269 8 H 2.170380 1.100695 2.173291 3.479454 3.993189 9 H 3.394452 2.166648 1.102422 2.209451 3.510614 10 H 3.838218 3.393686 2.151417 1.122298 2.179154 11 H 3.467031 2.984172 2.120970 1.126149 2.170245 12 H 2.998421 3.490478 3.267419 2.170053 1.126011 13 H 3.390250 3.831330 3.287189 2.180879 1.123207 14 H 2.163159 3.391876 3.805656 3.515002 2.213974 15 C 3.040220 2.696181 2.157054 2.724484 3.082843 16 C 2.711003 3.051251 2.916547 3.091643 2.710526 17 C 2.896290 3.406120 3.775335 4.317308 3.879385 18 O 3.304475 3.312379 3.722421 4.678258 4.662494 19 C 3.389709 2.887820 2.837811 3.901719 4.310098 20 O 4.267244 3.472512 3.390312 4.639241 5.305088 21 O 3.474874 4.279760 4.847886 5.302448 4.606222 22 H 3.888578 3.362265 2.386242 2.664183 3.343876 23 H 3.388092 3.898437 3.611509 3.336436 2.644716 6 7 8 9 10 6 C 0.000000 7 H 2.172056 0.000000 8 H 3.394494 2.507757 0.000000 9 H 3.805749 4.307952 2.508363 0.000000 10 H 3.298904 4.936178 4.312119 2.490892 0.000000 11 H 3.253805 4.497917 3.828569 2.598384 1.801586 12 H 2.122494 3.838821 4.526717 4.223045 2.894475 13 H 2.149537 4.308711 4.928158 4.165855 2.292055 14 H 1.102592 2.500243 4.301670 4.888894 4.184156 15 C 2.907423 3.856005 3.361156 2.560940 2.726955 16 C 2.158813 3.382028 3.864179 3.670801 3.261808 17 C 2.821017 3.088534 3.907879 4.474319 4.647385 18 O 3.700810 3.445463 3.452689 4.130525 4.989886 19 C 3.758460 3.889641 3.071355 2.976925 4.055151 20 O 4.836514 4.697687 3.313489 3.144025 4.741666 21 O 3.363796 3.327135 4.715569 5.617158 5.700547 22 H 3.616232 4.809547 4.031455 2.474441 2.240773 23 H 2.404601 4.069373 4.817920 4.397717 3.330689 11 12 13 14 15 11 H 0.000000 12 H 2.258979 0.000000 13 H 2.909763 1.801335 0.000000 14 H 4.213359 2.598084 2.499624 0.000000 15 C 3.793553 4.183425 3.234917 3.660375 0.000000 16 C 4.188072 3.779587 2.685332 2.557578 1.408790 17 C 5.346780 4.831164 4.005932 2.940848 2.330352 18 O 5.653691 5.643573 4.949519 4.089790 2.360894 19 C 4.852781 5.347561 4.619227 4.446413 1.490086 20 O 5.458475 6.301325 5.680814 5.592511 2.504016 21 O 6.286340 5.420642 4.684866 3.091573 3.539038 22 H 3.667770 4.415278 3.328614 4.408122 1.092264 23 H 4.406058 3.642185 2.187762 2.503850 2.231959 16 17 18 19 20 16 C 0.000000 17 C 1.488631 0.000000 18 O 2.359763 1.409084 0.000000 19 C 2.329479 2.278791 1.408384 0.000000 20 O 3.537823 3.406340 2.234180 1.220534 0.000000 21 O 2.503608 1.220535 2.234018 3.405970 4.437560 22 H 2.237738 3.349218 3.341984 2.246043 2.923010 23 H 1.092500 2.252538 3.344730 3.346468 4.531130 21 22 23 21 O 0.000000 22 H 4.537079 0.000000 23 H 2.936917 2.698260 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 -0.842298 0.683815 1.445415 2 6 0 -0.849077 -0.712509 1.433019 3 6 0 -1.314429 -1.358576 0.289402 4 6 0 -2.407624 -0.748569 -0.519841 5 6 0 -2.387506 0.774836 -0.518274 6 6 0 -1.292599 1.355140 0.309843 7 1 0 -0.341513 1.230868 2.258642 8 1 0 -0.347693 -1.276762 2.234119 9 1 0 -1.176954 -2.446496 0.175981 10 1 0 -2.365502 -1.131390 -1.573988 11 1 0 -3.385706 -1.103883 -0.089354 12 1 0 -3.364195 1.154928 -0.106558 13 1 0 -2.315083 1.160109 -1.570849 14 1 0 -1.130880 2.441994 0.218719 15 6 0 0.270227 -0.704628 -1.019834 16 6 0 0.274320 0.704147 -1.024866 17 6 0 1.464967 1.139964 -0.244837 18 8 0 2.150304 0.000642 0.221828 19 6 0 1.464556 -1.138825 -0.241754 20 8 0 1.956096 -2.218167 0.046535 21 8 0 1.948403 2.219375 0.056606 22 1 0 -0.146613 -1.355583 -1.791547 23 1 0 -0.147513 1.342645 -1.804567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577551 0.8590515 0.6517475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7463078072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514351160260E-01 A.U. after 18 cycles Convg = 0.6573D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507690 0.000013571 -0.000106258 2 6 0.000119652 0.000187958 -0.000030654 3 6 -0.000415464 -0.000367837 -0.000449333 4 6 0.000210372 0.000720823 -0.000242941 5 6 0.000039341 0.000351290 0.000419425 6 6 -0.000058064 -0.000457126 -0.000736999 7 1 0.000094834 0.000080754 0.000157099 8 1 0.000074444 0.000039133 0.000416077 9 1 0.000183638 -0.000051755 -0.000190049 10 1 -0.000051877 0.000049269 -0.000000962 11 1 -0.000055209 -0.000046514 -0.000033642 12 1 0.000063289 -0.000007959 -0.000043452 13 1 0.000281698 0.000007358 0.000609449 14 1 -0.000337409 0.000069610 0.000384054 15 6 0.001107494 -0.001381679 -0.000102791 16 6 0.000540821 0.000473580 0.000501123 17 6 0.000333882 0.000162061 0.000030943 18 8 -0.000142612 -0.000079374 -0.000272568 19 6 -0.000371756 -0.000184409 -0.000039971 20 8 0.000363986 0.000056956 0.000320976 21 8 -0.000238312 0.000114167 -0.000116264 22 1 -0.001025884 -0.000063979 0.000062725 23 1 -0.000209174 0.000314102 -0.000535987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381679 RMS 0.000374474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001644400 RMS 0.000404026 Search for a saddle point. Step number 54 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 50 51 52 53 54 Eigenvalues --- -0.59104 -0.00038 0.00839 0.01041 0.01329 Eigenvalues --- 0.01356 0.01606 0.02450 0.02717 0.02818 Eigenvalues --- 0.03496 0.03740 0.03951 0.04380 0.04942 Eigenvalues --- 0.05364 0.05694 0.05928 0.06800 0.07105 Eigenvalues --- 0.07473 0.07642 0.08797 0.09315 0.09780 Eigenvalues --- 0.09982 0.11294 0.11774 0.12442 0.12877 Eigenvalues --- 0.15979 0.16758 0.19783 0.20946 0.21769 Eigenvalues --- 0.24136 0.26557 0.28272 0.29058 0.30666 Eigenvalues --- 0.32046 0.32675 0.32794 0.33089 0.34726 Eigenvalues --- 0.35038 0.35376 0.35851 0.36319 0.36545 Eigenvalues --- 0.38027 0.40457 0.41630 0.46523 0.51960 Eigenvalues --- 0.56180 0.72878 0.76204 0.89144 1.18627 Eigenvalues --- 1.21100 1.23117 3.143441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58419 0.31546 -0.26211 -0.21724 -0.18145 R1 D24 D26 A29 D21 1 0.17579 0.16688 0.14542 0.14291 -0.14215 RFO step: Lambda0=1.791218071D-07 Lambda=-5.01431236D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02923953 RMS(Int)= 0.00050964 Iteration 2 RMS(Cart)= 0.00066104 RMS(Int)= 0.00011759 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63880 0.00052 0.00000 0.00182 0.00193 2.64074 R2 2.63410 0.00019 0.00000 0.00019 0.00024 2.63433 R3 2.07989 0.00000 0.00000 -0.00018 -0.00018 2.07971 R4 2.63331 -0.00005 0.00000 0.00048 0.00053 2.63385 R5 2.08001 -0.00001 0.00000 -0.00031 -0.00031 2.07970 R6 2.81693 0.00025 0.00000 -0.00211 -0.00214 2.81480 R7 2.08328 0.00002 0.00000 0.00076 0.00076 2.08404 R8 4.50934 0.00010 0.00000 0.00079 0.00079 4.51014 R9 2.87907 -0.00067 0.00000 -0.00253 -0.00264 2.87643 R10 2.12084 0.00001 0.00000 0.00101 0.00101 2.12185 R11 2.12811 -0.00006 0.00000 -0.00093 -0.00093 2.12718 R12 2.81648 -0.00012 0.00000 -0.00563 -0.00569 2.81079 R13 2.12785 -0.00003 0.00000 -0.00012 -0.00012 2.12774 R14 2.12255 -0.00042 0.00000 -0.00182 -0.00182 2.12073 R15 2.08360 -0.00006 0.00000 -0.00076 -0.00076 2.08284 R16 2.66223 0.00073 0.00000 -0.00001 -0.00001 2.66222 R17 2.81585 -0.00001 0.00000 -0.00120 -0.00120 2.81466 R18 2.06408 0.00059 0.00000 0.00034 0.00034 2.06442 R19 2.81310 0.00008 0.00000 0.00149 0.00148 2.81459 R20 2.06453 0.00029 0.00000 0.00142 0.00142 2.06594 R21 2.66278 0.00005 0.00000 0.00032 0.00031 2.66310 R22 2.30648 0.00015 0.00000 0.00048 0.00048 2.30696 R23 2.66146 0.00025 0.00000 0.00259 0.00259 2.66405 R24 2.30647 0.00017 0.00000 0.00028 0.00028 2.30676 A1 2.06325 0.00038 0.00000 -0.00258 -0.00271 2.06054 A2 2.10108 -0.00025 0.00000 0.00032 0.00041 2.10149 A3 2.10545 -0.00007 0.00000 0.00272 0.00277 2.10823 A4 2.06294 -0.00022 0.00000 0.00139 0.00126 2.06419 A5 2.09895 0.00034 0.00000 -0.00231 -0.00224 2.09670 A6 2.10802 -0.00010 0.00000 0.00062 0.00069 2.10871 A7 2.09521 -0.00070 0.00000 0.00400 0.00374 2.09895 A8 2.09477 0.00050 0.00000 -0.00208 -0.00198 2.09279 A9 2.15517 -0.00066 0.00000 -0.00045 -0.00042 2.15474 A10 2.02577 0.00005 0.00000 -0.00125 -0.00110 2.02467 A11 1.45551 0.00141 0.00000 -0.00177 -0.00168 1.45383 A12 1.42072 -0.00031 0.00000 -0.00008 -0.00011 1.42061 A13 1.98116 0.00080 0.00000 0.00247 0.00187 1.98303 A14 1.92069 -0.00001 0.00000 0.00235 0.00255 1.92324 A15 1.87581 -0.00043 0.00000 0.00281 0.00296 1.87877 A16 1.91936 -0.00039 0.00000 -0.01012 -0.00994 1.90941 A17 1.90346 -0.00012 0.00000 0.00300 0.00318 1.90664 A18 1.85879 0.00011 0.00000 -0.00033 -0.00042 1.85836 A19 1.98187 -0.00019 0.00000 -0.00001 -0.00065 1.98122 A20 1.90334 0.00019 0.00000 0.00157 0.00176 1.90510 A21 1.92077 -0.00030 0.00000 -0.00288 -0.00271 1.91805 A22 1.87824 0.00009 0.00000 -0.00134 -0.00113 1.87710 A23 1.91746 0.00031 0.00000 0.00144 0.00163 1.91910 A24 1.85750 -0.00008 0.00000 0.00137 0.00129 1.85879 A25 2.09723 -0.00042 0.00000 -0.00780 -0.00813 2.08910 A26 2.08827 0.00062 0.00000 0.01938 0.01940 2.10767 A27 2.03267 -0.00034 0.00000 -0.01701 -0.01682 2.01585 A28 1.86599 -0.00020 0.00000 0.00150 0.00150 1.86749 A29 2.20750 0.00083 0.00000 0.00305 0.00304 2.21054 A30 2.09572 -0.00052 0.00000 -0.00101 -0.00103 2.09470 A31 1.86838 0.00003 0.00000 -0.00064 -0.00065 1.86773 A32 2.19674 0.00044 0.00000 0.00333 0.00333 2.20006 A33 2.10795 -0.00056 0.00000 -0.00275 -0.00275 2.10520 A34 1.90269 0.00000 0.00000 -0.00010 -0.00011 1.90258 A35 2.35340 -0.00021 0.00000 -0.00358 -0.00357 2.34982 A36 2.02709 0.00021 0.00000 0.00368 0.00368 2.03078 A37 1.88425 0.00004 0.00000 0.00000 -0.00001 1.88424 A38 1.90327 0.00013 0.00000 -0.00084 -0.00084 1.90244 A39 2.35154 -0.00017 0.00000 -0.00088 -0.00088 2.35066 A40 2.02821 0.00004 0.00000 0.00167 0.00167 2.02988 A41 1.12783 -0.00164 0.00000 0.00315 0.00315 1.13099 D1 -0.00765 0.00044 0.00000 0.01008 0.01001 0.00236 D2 2.96091 0.00053 0.00000 0.00816 0.00818 2.96909 D3 -2.97517 0.00004 0.00000 0.00684 0.00671 -2.96847 D4 -0.00662 0.00013 0.00000 0.00492 0.00488 -0.00174 D5 0.58450 0.00012 0.00000 0.01371 0.01361 0.59810 D6 -2.94986 -0.00035 0.00000 -0.00574 -0.00597 -2.95583 D7 -2.73162 0.00051 0.00000 0.01670 0.01667 -2.71495 D8 0.01721 0.00003 0.00000 -0.00274 -0.00290 0.01431 D9 -0.58171 -0.00031 0.00000 0.00766 0.00776 -0.57394 D10 2.96114 0.00011 0.00000 0.00601 0.00612 2.96726 D11 1.21426 0.00062 0.00000 0.00806 0.00810 1.22236 D12 2.73386 -0.00046 0.00000 0.00989 0.00991 2.74376 D13 -0.00648 -0.00003 0.00000 0.00824 0.00826 0.00178 D14 -1.75336 0.00048 0.00000 0.01029 0.01024 -1.74312 D15 0.56920 0.00013 0.00000 -0.04872 -0.04869 0.52052 D16 2.72867 0.00019 0.00000 -0.05839 -0.05842 2.67024 D17 -1.53717 0.00007 0.00000 -0.05599 -0.05593 -1.59310 D18 -2.95837 -0.00017 0.00000 -0.04739 -0.04736 -3.00573 D19 -0.79891 -0.00011 0.00000 -0.05706 -0.05709 -0.85600 D20 1.21844 -0.00023 0.00000 -0.05466 -0.05460 1.16384 D21 -1.61370 0.00021 0.00000 -0.04814 -0.04812 -1.66182 D22 0.54576 0.00027 0.00000 -0.05780 -0.05785 0.48791 D23 2.56311 0.00016 0.00000 -0.05540 -0.05536 2.50775 D24 -0.13071 0.00134 0.00000 -0.02228 -0.02216 -0.15287 D25 1.99603 0.00130 0.00000 -0.01873 -0.01886 1.97717 D26 -2.23282 0.00108 0.00000 -0.01959 -0.01958 -2.25241 D27 -0.01648 0.00031 0.00000 0.06743 0.06745 0.05097 D28 -2.11065 0.00018 0.00000 0.06803 0.06808 -2.04257 D29 2.14107 0.00035 0.00000 0.06710 0.06705 2.20812 D30 -2.17667 0.00005 0.00000 0.07029 0.07036 -2.10631 D31 2.01234 -0.00008 0.00000 0.07090 0.07099 2.08334 D32 -0.01912 0.00008 0.00000 0.06996 0.06996 0.05084 D33 2.07423 0.00021 0.00000 0.07469 0.07467 2.14890 D34 -0.01994 0.00008 0.00000 0.07529 0.07530 0.05536 D35 -2.05140 0.00024 0.00000 0.07436 0.07426 -1.97714 D36 -0.54623 -0.00040 0.00000 -0.05534 -0.05527 -0.60150 D37 2.97606 -0.00015 0.00000 -0.04436 -0.04451 2.93155 D38 1.56212 -0.00022 0.00000 -0.05430 -0.05426 1.50786 D39 -1.19877 0.00003 0.00000 -0.04332 -0.04349 -1.24227 D40 -2.70558 -0.00010 0.00000 -0.05266 -0.05249 -2.75808 D41 0.81671 0.00015 0.00000 -0.04168 -0.04173 0.77497 D42 -0.00536 0.00016 0.00000 0.00459 0.00459 -0.00077 D43 2.64581 -0.00020 0.00000 0.00342 0.00343 2.64924 D44 -2.64427 0.00013 0.00000 -0.00222 -0.00223 -2.64650 D45 0.00689 -0.00023 0.00000 -0.00338 -0.00339 0.00350 D46 0.01538 -0.00022 0.00000 -0.00083 -0.00084 0.01454 D47 -3.10594 -0.00046 0.00000 0.00212 0.00212 -3.10382 D48 2.69284 0.00026 0.00000 0.00678 0.00678 2.69962 D49 -0.42848 0.00002 0.00000 0.00974 0.00973 -0.41875 D50 -1.93774 -0.00001 0.00000 0.01307 0.01307 -1.92467 D51 1.76558 -0.00019 0.00000 0.00462 0.00462 1.77020 D52 -0.00631 -0.00004 0.00000 -0.00694 -0.00694 -0.01325 D53 3.13162 -0.00014 0.00000 -0.00641 -0.00641 3.12521 D54 -2.68754 -0.00003 0.00000 -0.00787 -0.00787 -2.69541 D55 0.45039 -0.00013 0.00000 -0.00733 -0.00734 0.44306 D56 0.01597 -0.00010 0.00000 0.00639 0.00640 0.02236 D57 -3.12274 -0.00002 0.00000 0.00599 0.00599 -3.11675 D58 -0.01932 0.00020 0.00000 -0.00352 -0.00352 -0.02284 D59 3.10622 0.00038 0.00000 -0.00588 -0.00589 3.10033 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.134780 0.001800 NO RMS Displacement 0.029207 0.001200 NO Predicted change in Energy=-9.761300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990907 0.650825 -1.134642 2 6 0 1.384358 -0.521299 -0.483412 3 6 0 0.413731 -1.258534 0.192579 4 6 0 -0.731868 -0.568244 0.848166 5 6 0 -1.135742 0.729072 0.162041 6 6 0 -0.352161 1.018433 -1.068670 7 1 0 1.685179 1.172234 -1.810882 8 1 0 2.392816 -0.931239 -0.645043 9 1 0 0.654160 -2.265028 0.573876 10 1 0 -1.619167 -1.254320 0.900688 11 1 0 -0.434717 -0.348647 1.911455 12 1 0 -0.979531 1.587527 0.873670 13 1 0 -2.231908 0.709160 -0.077647 14 1 0 -0.746450 1.829358 -1.702518 15 6 0 -0.719301 -1.831860 -1.555826 16 6 0 -1.149582 -0.647514 -2.185791 17 6 0 -0.341479 -0.496147 -3.427731 18 8 0 0.566398 -1.570169 -3.518405 19 6 0 0.354249 -2.413525 -2.408835 20 8 0 1.036336 -3.424669 -2.359702 21 8 0 -0.307503 0.320245 -4.334746 22 1 0 -1.315201 -2.480273 -0.909376 23 1 0 -2.147045 -0.205931 -2.113220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397418 0.000000 3 C 2.395892 1.393771 0.000000 4 C 2.895792 2.500743 1.489527 0.000000 5 C 2.492017 2.886337 2.520393 1.522141 0.000000 6 C 1.394030 2.393491 2.713286 2.517138 1.487407 7 H 1.100537 2.172722 3.396921 3.992733 3.470794 8 H 2.169788 1.100528 2.173824 3.482109 3.982303 9 H 3.396266 2.166019 1.102825 2.208027 3.512548 10 H 3.818982 3.387361 2.152698 1.122835 2.170977 11 H 3.508568 3.012346 2.121860 1.125657 2.171028 12 H 2.965359 3.446272 3.241161 2.170101 1.125950 13 H 3.392223 3.841361 3.308209 2.176927 1.122242 14 H 2.174818 3.398845 3.804272 3.500671 2.199717 15 C 3.044000 2.700560 2.160876 2.715891 3.111730 16 C 2.715197 3.055303 2.911003 3.063604 2.721672 17 C 2.889473 3.412940 3.776007 4.294287 3.875369 18 O 3.285628 3.313664 3.727175 4.664365 4.661489 19 C 3.379222 2.889446 2.846910 3.897790 4.324974 20 O 4.255876 3.474355 3.404984 4.645011 5.322657 21 O 3.469268 4.289915 4.848649 5.275612 4.590666 22 H 3.895208 3.362535 2.386662 2.661782 3.388220 23 H 3.396821 3.902120 3.603090 3.302091 2.659657 6 7 8 9 10 6 C 0.000000 7 H 2.173772 0.000000 8 H 3.393461 2.506896 0.000000 9 H 3.806803 4.308693 2.507524 0.000000 10 H 3.263292 4.915228 4.311574 2.509253 0.000000 11 H 3.279766 4.545638 3.856168 2.578233 1.801336 12 H 2.118997 3.805255 4.474751 4.195355 2.913067 13 H 2.147376 4.308377 4.939728 4.195195 2.277684 14 H 1.102191 2.521184 4.312092 4.889547 4.128847 15 C 2.914839 3.856314 3.365400 2.570926 2.679136 16 C 2.158523 3.389382 3.873369 3.672274 3.180420 17 C 2.803433 3.083024 3.925434 4.486992 4.576300 18 O 3.680464 3.418783 3.464137 4.151782 4.940125 19 C 3.751452 3.871252 3.076344 3.001427 4.023812 20 O 4.830718 4.674795 3.316216 3.177531 4.732045 21 O 3.340167 3.326644 4.740448 5.630542 5.622231 22 H 3.632322 4.812047 4.027252 2.474822 2.207189 23 H 2.410760 4.083710 4.826174 4.393986 3.234410 11 12 13 14 15 11 H 0.000000 12 H 2.263314 0.000000 13 H 2.881905 1.801384 0.000000 14 H 4.231038 2.597991 2.470149 0.000000 15 C 3.781923 4.202664 3.306021 3.664256 0.000000 16 C 4.169865 3.792708 2.730616 2.555575 1.408784 17 C 5.342037 4.821915 4.031073 2.923753 2.330431 18 O 5.654885 5.625946 4.986449 4.071584 2.360768 19 C 4.852947 5.344364 4.676944 4.439873 1.489452 20 O 5.465225 6.296072 5.742624 5.587039 2.503102 21 O 6.283202 5.402336 4.688014 3.065733 3.538860 22 H 3.643647 4.454091 3.421199 4.418763 1.092444 23 H 4.376121 3.674384 2.233416 2.504545 2.234454 16 17 18 19 20 16 C 0.000000 17 C 1.489415 0.000000 18 O 2.360453 1.409250 0.000000 19 C 2.330247 2.280028 1.409753 0.000000 20 O 3.538512 3.408123 2.236650 1.220684 0.000000 21 O 2.502731 1.220789 2.236913 3.408893 4.441968 22 H 2.239569 3.350672 3.343014 2.244971 2.919770 23 H 1.093250 2.252162 3.346411 3.349228 4.533756 21 22 23 21 O 0.000000 22 H 4.537788 0.000000 23 H 2.931886 2.704410 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 -0.836946 0.664474 1.450419 2 6 0 -0.851991 -0.732669 1.427191 3 6 0 -1.313775 -1.368810 0.276244 4 6 0 -2.390574 -0.747427 -0.544169 5 6 0 -2.399155 0.773656 -0.488066 6 6 0 -1.288232 1.344003 0.319977 7 1 0 -0.332770 1.202586 2.267380 8 1 0 -0.356963 -1.303870 2.227091 9 1 0 -1.185720 -2.458099 0.161033 10 1 0 -2.304786 -1.080767 -1.612945 11 1 0 -3.376179 -1.138167 -0.166006 12 1 0 -3.366484 1.120930 -0.028241 13 1 0 -2.371489 1.194358 -1.528100 14 1 0 -1.136418 2.430873 0.217542 15 6 0 0.282450 -0.711345 -1.023445 16 6 0 0.266915 0.697337 -1.030045 17 6 0 1.450374 1.149881 -0.247110 18 8 0 2.144663 0.020031 0.229742 19 6 0 1.476238 -1.129978 -0.237261 20 8 0 1.979743 -2.203498 0.052750 21 8 0 1.918540 2.238046 0.047924 22 1 0 -0.124259 -1.371663 -1.792861 23 1 0 -0.160321 1.332448 -1.810620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562488 0.8607643 0.6526530 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8130297776 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513529969095E-01 A.U. after 14 cycles Convg = 0.9410D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780130 -0.000215445 -0.000461512 2 6 -0.000679438 0.000397766 -0.000298427 3 6 0.001020119 -0.000258104 -0.000671679 4 6 -0.000931448 0.000352820 0.000868024 5 6 -0.001125086 -0.000462507 0.001993951 6 6 0.000366125 0.000679298 -0.001044965 7 1 -0.000030816 -0.000019662 0.000039931 8 1 0.000136774 -0.000077769 0.000540162 9 1 -0.000106172 0.000016589 -0.000570967 10 1 0.000432614 -0.000665669 0.000557853 11 1 0.000101566 0.000171245 0.000066471 12 1 0.000002238 0.000151547 0.000120631 13 1 -0.000396955 0.000056766 0.000310023 14 1 0.001400868 0.000194449 -0.001073958 15 6 0.000842084 -0.000511402 0.000201675 16 6 0.000496769 0.000078616 -0.000235909 17 6 0.000223774 0.000115720 0.000369012 18 8 -0.000458338 -0.000397250 0.000063058 19 6 -0.000256050 0.000134834 -0.000827698 20 8 0.000216335 0.000819100 0.000011964 21 8 0.000159920 -0.000635965 0.000144255 22 1 -0.001030177 -0.000002924 -0.000175871 23 1 0.000395424 0.000077947 0.000073976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993951 RMS 0.000567266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002971925 RMS 0.000538961 Search for a saddle point. Step number 55 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 29 31 32 33 34 35 36 42 43 44 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.58940 0.00102 0.00692 0.00959 0.01150 Eigenvalues --- 0.01349 0.01624 0.02432 0.02722 0.02789 Eigenvalues --- 0.03467 0.03700 0.03927 0.04377 0.04959 Eigenvalues --- 0.05371 0.05725 0.05936 0.06793 0.07234 Eigenvalues --- 0.07601 0.07822 0.08913 0.09363 0.09785 Eigenvalues --- 0.09985 0.11308 0.11770 0.12441 0.12894 Eigenvalues --- 0.15958 0.16706 0.19737 0.20971 0.21777 Eigenvalues --- 0.24195 0.26559 0.28278 0.29042 0.30665 Eigenvalues --- 0.32049 0.32700 0.32820 0.33104 0.34727 Eigenvalues --- 0.35042 0.35384 0.35862 0.36321 0.36557 Eigenvalues --- 0.38026 0.40454 0.41739 0.46521 0.51955 Eigenvalues --- 0.56191 0.72831 0.76174 0.89013 1.18679 Eigenvalues --- 1.21100 1.23136 3.134931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58949 0.30598 -0.26239 -0.21772 -0.18124 R1 D24 D26 A29 D21 1 0.17631 0.16818 0.14552 0.14494 -0.14312 RFO step: Lambda0=1.118207915D-09 Lambda=-1.92865329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01957897 RMS(Int)= 0.00021362 Iteration 2 RMS(Cart)= 0.00029702 RMS(Int)= 0.00004721 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64074 -0.00011 0.00000 -0.00138 -0.00134 2.63939 R2 2.63433 -0.00052 0.00000 -0.00009 -0.00008 2.63426 R3 2.07971 -0.00005 0.00000 0.00008 0.00008 2.07979 R4 2.63385 -0.00061 0.00000 -0.00082 -0.00080 2.63304 R5 2.07970 0.00007 0.00000 0.00027 0.00027 2.07997 R6 2.81480 0.00130 0.00000 0.00140 0.00140 2.81620 R7 2.08404 -0.00024 0.00000 -0.00058 -0.00058 2.08345 R8 4.51014 -0.00009 0.00000 0.00516 0.00516 4.51530 R9 2.87643 0.00064 0.00000 0.00221 0.00217 2.87860 R10 2.12185 0.00009 0.00000 -0.00070 -0.00070 2.12115 R11 2.12718 0.00012 0.00000 0.00063 0.00063 2.12782 R12 2.81079 0.00297 0.00000 0.00504 0.00501 2.81580 R13 2.12774 0.00019 0.00000 0.00018 0.00018 2.12792 R14 2.12073 0.00032 0.00000 0.00090 0.00090 2.12163 R15 2.08284 0.00026 0.00000 0.00067 0.00067 2.08351 R16 2.66222 -0.00006 0.00000 -0.00004 -0.00004 2.66218 R17 2.81466 0.00019 0.00000 0.00027 0.00027 2.81492 R18 2.06442 0.00081 0.00000 -0.00056 -0.00056 2.06386 R19 2.81459 -0.00015 0.00000 -0.00067 -0.00067 2.81391 R20 2.06594 -0.00032 0.00000 -0.00076 -0.00076 2.06519 R21 2.66310 -0.00071 0.00000 -0.00043 -0.00043 2.66267 R22 2.30696 -0.00053 0.00000 -0.00037 -0.00037 2.30659 R23 2.66405 -0.00092 0.00000 -0.00168 -0.00168 2.66237 R24 2.30676 -0.00056 0.00000 -0.00021 -0.00021 2.30655 A1 2.06054 0.00051 0.00000 0.00193 0.00188 2.06241 A2 2.10149 -0.00028 0.00000 -0.00042 -0.00038 2.10111 A3 2.10823 -0.00020 0.00000 -0.00175 -0.00173 2.10650 A4 2.06419 0.00023 0.00000 -0.00037 -0.00042 2.06378 A5 2.09670 0.00023 0.00000 0.00167 0.00170 2.09840 A6 2.10871 -0.00046 0.00000 -0.00073 -0.00070 2.10801 A7 2.09895 -0.00001 0.00000 -0.00180 -0.00190 2.09705 A8 2.09279 0.00024 0.00000 0.00152 0.00156 2.09435 A9 2.15474 -0.00083 0.00000 -0.00031 -0.00030 2.15444 A10 2.02467 -0.00029 0.00000 0.00167 0.00173 2.02639 A11 1.45383 0.00101 0.00000 -0.00262 -0.00259 1.45123 A12 1.42061 -0.00012 0.00000 0.00005 0.00005 1.42066 A13 1.98303 0.00011 0.00000 -0.00110 -0.00133 1.98169 A14 1.92324 -0.00031 0.00000 -0.00190 -0.00183 1.92141 A15 1.87877 -0.00016 0.00000 -0.00175 -0.00169 1.87707 A16 1.90941 0.00049 0.00000 0.00699 0.00705 1.91647 A17 1.90664 -0.00006 0.00000 -0.00242 -0.00235 1.90428 A18 1.85836 -0.00009 0.00000 0.00006 0.00002 1.85839 A19 1.98122 -0.00061 0.00000 0.00102 0.00077 1.98199 A20 1.90510 -0.00001 0.00000 -0.00206 -0.00198 1.90312 A21 1.91805 0.00021 0.00000 0.00224 0.00231 1.92036 A22 1.87710 0.00027 0.00000 -0.00031 -0.00023 1.87687 A23 1.91910 0.00031 0.00000 -0.00108 -0.00101 1.91809 A24 1.85879 -0.00016 0.00000 0.00004 0.00001 1.85880 A25 2.08910 -0.00028 0.00000 0.00526 0.00512 2.09423 A26 2.10767 -0.00152 0.00000 -0.01495 -0.01495 2.09272 A27 2.01585 0.00183 0.00000 0.01334 0.01342 2.02928 A28 1.86749 -0.00052 0.00000 -0.00066 -0.00066 1.86683 A29 2.21054 0.00104 0.00000 -0.00383 -0.00383 2.20672 A30 2.09470 -0.00047 0.00000 0.00274 0.00273 2.09743 A31 1.86773 -0.00004 0.00000 0.00010 0.00010 1.86783 A32 2.20006 0.00010 0.00000 -0.00226 -0.00226 2.19780 A33 2.10520 -0.00009 0.00000 0.00125 0.00125 2.10645 A34 1.90258 0.00026 0.00000 0.00013 0.00012 1.90270 A35 2.34982 0.00031 0.00000 0.00236 0.00237 2.35219 A36 2.03078 -0.00057 0.00000 -0.00249 -0.00249 2.02828 A37 1.88424 -0.00015 0.00000 0.00004 0.00003 1.88427 A38 1.90244 0.00046 0.00000 0.00050 0.00050 1.90294 A39 2.35066 0.00012 0.00000 0.00101 0.00101 2.35167 A40 2.02988 -0.00058 0.00000 -0.00145 -0.00145 2.02843 A41 1.13099 -0.00096 0.00000 -0.00185 -0.00185 1.12913 D1 0.00236 0.00031 0.00000 -0.00475 -0.00478 -0.00242 D2 2.96909 0.00030 0.00000 -0.00112 -0.00111 2.96798 D3 -2.96847 0.00018 0.00000 -0.00306 -0.00312 -2.97159 D4 -0.00174 0.00017 0.00000 0.00057 0.00055 -0.00119 D5 0.59810 -0.00017 0.00000 -0.01040 -0.01043 0.58767 D6 -2.95583 0.00033 0.00000 0.00290 0.00279 -2.95305 D7 -2.71495 -0.00005 0.00000 -0.01195 -0.01196 -2.72690 D8 0.01431 0.00045 0.00000 0.00134 0.00126 0.01557 D9 -0.57394 -0.00040 0.00000 -0.00557 -0.00553 -0.57948 D10 2.96726 -0.00016 0.00000 -0.00994 -0.00990 2.95736 D11 1.22236 0.00039 0.00000 -0.01097 -0.01096 1.21140 D12 2.74376 -0.00046 0.00000 -0.00948 -0.00947 2.73429 D13 0.00178 -0.00023 0.00000 -0.01385 -0.01384 -0.01206 D14 -1.74312 0.00033 0.00000 -0.01488 -0.01490 -1.75802 D15 0.52052 -0.00006 0.00000 0.03006 0.03008 0.55059 D16 2.67024 0.00043 0.00000 0.03697 0.03696 2.70720 D17 -1.59310 0.00006 0.00000 0.03505 0.03507 -1.55802 D18 -3.00573 -0.00017 0.00000 0.03427 0.03429 -2.97144 D19 -0.85600 0.00031 0.00000 0.04118 0.04117 -0.81483 D20 1.16384 -0.00005 0.00000 0.03926 0.03928 1.20313 D21 -1.66182 0.00029 0.00000 0.03256 0.03257 -1.62926 D22 0.48791 0.00078 0.00000 0.03947 0.03945 0.52735 D23 2.50775 0.00041 0.00000 0.03755 0.03756 2.54531 D24 -0.15287 0.00103 0.00000 0.02006 0.02010 -0.13276 D25 1.97717 0.00149 0.00000 0.01590 0.01586 1.99302 D26 -2.25241 0.00099 0.00000 0.01823 0.01823 -2.23417 D27 0.05097 0.00014 0.00000 -0.04205 -0.04204 0.00894 D28 -2.04257 0.00020 0.00000 -0.04088 -0.04086 -2.08343 D29 2.20812 0.00027 0.00000 -0.04101 -0.04103 2.16708 D30 -2.10631 0.00009 0.00000 -0.04409 -0.04406 -2.15037 D31 2.08334 0.00015 0.00000 -0.04292 -0.04288 2.04045 D32 0.05084 0.00023 0.00000 -0.04306 -0.04306 0.00778 D33 2.14890 -0.00004 0.00000 -0.04672 -0.04673 2.10217 D34 0.05536 0.00002 0.00000 -0.04555 -0.04555 0.00981 D35 -1.97714 0.00010 0.00000 -0.04569 -0.04572 -2.02286 D36 -0.60150 0.00013 0.00000 0.03557 0.03560 -0.56590 D37 2.93155 0.00039 0.00000 0.02933 0.02925 2.96081 D38 1.50786 -0.00007 0.00000 0.03341 0.03343 1.54130 D39 -1.24227 0.00019 0.00000 0.02717 0.02709 -1.21518 D40 -2.75808 0.00005 0.00000 0.03272 0.03279 -2.72529 D41 0.77497 0.00032 0.00000 0.02648 0.02644 0.80142 D42 -0.00077 0.00018 0.00000 -0.00213 -0.00213 -0.00290 D43 2.64924 0.00008 0.00000 -0.00351 -0.00351 2.64573 D44 -2.64650 0.00032 0.00000 0.00050 0.00049 -2.64601 D45 0.00350 0.00022 0.00000 -0.00088 -0.00089 0.00262 D46 0.01454 -0.00027 0.00000 -0.00083 -0.00083 0.01371 D47 -3.10382 -0.00049 0.00000 -0.00416 -0.00416 -3.10798 D48 2.69962 0.00012 0.00000 -0.00539 -0.00540 2.69422 D49 -0.41875 -0.00010 0.00000 -0.00872 -0.00873 -0.42747 D50 -1.92467 0.00034 0.00000 -0.00836 -0.00836 -1.93303 D51 1.77020 0.00042 0.00000 -0.00426 -0.00426 1.76594 D52 -0.01325 -0.00003 0.00000 0.00444 0.00444 -0.00881 D53 3.12521 -0.00016 0.00000 0.00343 0.00343 3.12864 D54 -2.69541 0.00000 0.00000 0.00690 0.00690 -2.68851 D55 0.44306 -0.00013 0.00000 0.00588 0.00588 0.44894 D56 0.02236 -0.00014 0.00000 -0.00495 -0.00495 0.01741 D57 -3.11675 -0.00004 0.00000 -0.00416 -0.00416 -3.12091 D58 -0.02284 0.00025 0.00000 0.00362 0.00362 -0.01922 D59 3.10033 0.00043 0.00000 0.00629 0.00628 3.10661 Item Value Threshold Converged? Maximum Force 0.002972 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.088041 0.001800 NO RMS Displacement 0.019590 0.001200 NO Predicted change in Energy=-1.001591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988868 0.653792 -1.130460 2 6 0 1.384572 -0.521213 -0.487364 3 6 0 0.416755 -1.260474 0.189568 4 6 0 -0.720620 -0.568823 0.859562 5 6 0 -1.148685 0.715219 0.160701 6 6 0 -0.354130 1.021084 -1.062166 7 1 0 1.681403 1.179364 -1.805324 8 1 0 2.392848 -0.930655 -0.652334 9 1 0 0.653386 -2.272628 0.557118 10 1 0 -1.597146 -1.264478 0.947277 11 1 0 -0.398726 -0.326506 1.911001 12 1 0 -1.023723 1.579567 0.871524 13 1 0 -2.240853 0.668049 -0.095117 14 1 0 -0.734119 1.836393 -1.699726 15 6 0 -0.726657 -1.820419 -1.556903 16 6 0 -1.144916 -0.635428 -2.193673 17 6 0 -0.331386 -0.496145 -3.433054 18 8 0 0.563890 -1.580790 -3.518906 19 6 0 0.343075 -2.415546 -2.405660 20 8 0 1.019141 -3.430250 -2.349940 21 8 0 -0.283394 0.315869 -4.343099 22 1 0 -1.333410 -2.458522 -0.910794 23 1 0 -2.139694 -0.188007 -2.126201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.394619 1.393346 0.000000 4 C 2.894360 2.499662 1.490267 0.000000 5 C 2.498000 2.892429 2.520873 1.523289 0.000000 6 C 1.393990 2.394193 2.714150 2.520943 1.490059 7 H 1.100578 2.171886 3.395841 3.990925 3.477079 8 H 2.170308 1.100671 2.173136 3.480005 3.989033 9 H 3.394760 2.166340 1.102516 2.209596 3.511671 10 H 3.831999 3.391354 2.151729 1.122466 2.176929 11 H 3.483803 2.995032 2.121470 1.125991 2.170525 12 H 2.985887 3.472714 3.256666 2.169699 1.126048 13 H 3.391641 3.835611 3.295926 2.179994 1.122719 14 H 2.165939 3.393667 3.805854 3.512150 2.211353 15 C 3.040821 2.699840 2.161271 2.721366 3.091558 16 C 2.710266 3.053334 2.917077 3.083295 2.714284 17 C 2.892639 3.409139 3.777209 4.310839 3.879491 18 O 3.298278 3.314584 3.725189 4.673866 4.663055 19 C 3.385856 2.890168 2.841624 3.899168 4.314307 20 O 4.262329 3.473503 3.394098 4.638473 5.309209 21 O 3.471871 4.283632 4.849756 5.295425 4.603523 22 H 3.889437 3.364503 2.389392 2.660946 3.354825 23 H 3.389398 3.900931 3.612258 3.327698 2.651006 6 7 8 9 10 6 C 0.000000 7 H 2.172723 0.000000 8 H 3.394574 2.507533 0.000000 9 H 3.806009 4.307458 2.507866 0.000000 10 H 3.287361 4.929306 4.311641 2.496694 0.000000 11 H 3.264614 4.517261 3.837781 2.593709 1.801324 12 H 2.121183 3.826667 4.505143 4.213187 2.902266 13 H 2.149312 4.309331 4.933308 4.177272 2.288144 14 H 1.102544 2.505510 4.304824 4.889025 4.167354 15 C 2.908209 3.854758 3.367675 2.564780 2.708826 16 C 2.156312 3.381178 3.870228 3.671671 3.235086 17 C 2.814890 3.083529 3.916970 4.477403 4.623827 18 O 3.694330 3.435644 3.461936 4.135290 4.971612 19 C 3.755196 3.882641 3.079062 2.982410 4.041238 20 O 4.833074 4.688682 3.319174 3.150373 4.733621 21 O 3.356613 3.323605 4.726292 5.620498 5.675519 22 H 3.617949 4.808689 4.035613 2.477232 2.224348 23 H 2.404643 4.071049 4.823665 4.398538 3.301426 11 12 13 14 15 11 H 0.000000 12 H 2.259258 0.000000 13 H 2.899496 1.801851 0.000000 14 H 4.222317 2.600222 2.491996 0.000000 15 C 3.790207 4.188724 3.259153 3.659607 0.000000 16 C 4.183369 3.783692 2.702603 2.553945 1.408765 17 C 5.347170 4.828799 4.017864 2.933828 2.330211 18 O 5.655418 5.637752 4.964493 4.083060 2.360591 19 C 4.852620 5.344998 4.639380 4.442710 1.489594 20 O 5.458864 6.296776 5.701565 5.588759 2.503652 21 O 6.288061 5.416393 4.690525 3.082623 3.538798 22 H 3.658094 4.424785 3.356222 4.407704 1.092145 23 H 4.398767 3.654595 2.206437 2.501143 2.232833 16 17 18 19 20 16 C 0.000000 17 C 1.489059 0.000000 18 O 2.360079 1.409023 0.000000 19 C 2.329781 2.279153 1.408863 0.000000 20 O 3.538163 3.406763 2.234780 1.220571 0.000000 21 O 2.503441 1.220594 2.234837 3.406869 4.438771 22 H 2.237181 3.349144 3.342515 2.246569 2.924020 23 H 1.092849 2.252285 3.344972 3.347263 4.532156 21 22 23 21 O 0.000000 22 H 4.536572 0.000000 23 H 2.935026 2.698619 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 -0.838783 0.679791 1.445958 2 6 0 -0.851991 -0.716788 1.432365 3 6 0 -1.316742 -1.360717 0.287474 4 6 0 -2.402580 -0.746849 -0.528012 5 6 0 -2.390869 0.776276 -0.508964 6 6 0 -1.288859 1.353184 0.311418 7 1 0 -0.334985 1.223837 2.259268 8 1 0 -0.356901 -1.283489 2.235617 9 1 0 -1.180229 -2.448762 0.173177 10 1 0 -2.344211 -1.114418 -1.586981 11 1 0 -3.384618 -1.113066 -0.116499 12 1 0 -3.363560 1.145774 -0.078470 13 1 0 -2.334884 1.173518 -1.557564 14 1 0 -1.127631 2.439783 0.217022 15 6 0 0.273307 -0.705931 -1.021758 16 6 0 0.272745 0.702829 -1.025786 17 6 0 1.462367 1.141369 -0.244904 18 8 0 2.149022 0.003622 0.223481 19 6 0 1.466333 -1.137778 -0.241318 20 8 0 1.959076 -2.216190 0.048557 21 8 0 1.943048 2.222548 0.054843 22 1 0 -0.142804 -1.356951 -1.793643 23 1 0 -0.148912 1.341633 -1.805820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571900 0.8595516 0.6520216 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7597077754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514570890291E-01 A.U. after 14 cycles Convg = 0.6668D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582759 -0.000031967 -0.000017399 2 6 0.000011223 0.000235046 -0.000001688 3 6 -0.000230735 -0.000393157 -0.000700159 4 6 -0.000110905 0.000664411 -0.000007156 5 6 0.000074773 0.000251672 0.000612849 6 6 0.000013418 -0.000193920 -0.000671212 7 1 0.000062595 0.000075840 0.000124926 8 1 0.000038987 -0.000046609 0.000317519 9 1 0.000121745 0.000041691 -0.000164733 10 1 0.000089131 -0.000151373 0.000180177 11 1 0.000022227 0.000019235 -0.000017008 12 1 -0.000051732 0.000041519 -0.000022175 13 1 0.000043675 -0.000006709 0.000483267 14 1 0.000066902 0.000096364 0.000118423 15 6 0.000911150 -0.000919361 -0.000022971 16 6 0.000474820 0.000261169 0.000153773 17 6 0.000285323 0.000131129 0.000109634 18 8 -0.000217648 -0.000131418 -0.000188694 19 6 -0.000301078 -0.000105740 -0.000223016 20 8 0.000293018 0.000222929 0.000221154 21 8 -0.000113363 -0.000070372 -0.000049292 22 1 -0.000901884 -0.000199240 0.000063116 23 1 0.000001117 0.000208863 -0.000299336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919361 RMS 0.000307816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001350252 RMS 0.000354484 Search for a saddle point. Step number 56 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.58972 0.00073 0.00840 0.01096 0.01314 Eigenvalues --- 0.01395 0.01610 0.02493 0.02715 0.02783 Eigenvalues --- 0.03423 0.03654 0.03929 0.04387 0.04922 Eigenvalues --- 0.05375 0.05742 0.05933 0.06806 0.07238 Eigenvalues --- 0.07614 0.07809 0.08896 0.09369 0.09767 Eigenvalues --- 0.09980 0.11327 0.11767 0.12450 0.12878 Eigenvalues --- 0.15958 0.16722 0.19776 0.20976 0.21779 Eigenvalues --- 0.24234 0.26567 0.28278 0.29043 0.30669 Eigenvalues --- 0.32055 0.32713 0.32835 0.33120 0.34733 Eigenvalues --- 0.35055 0.35393 0.35865 0.36325 0.36542 Eigenvalues --- 0.38080 0.40453 0.41817 0.46517 0.51860 Eigenvalues --- 0.56188 0.72869 0.76204 0.89115 1.18745 Eigenvalues --- 1.21100 1.23158 3.120171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58523 0.31983 -0.26219 -0.21659 -0.18168 R1 D24 A29 D21 D26 1 0.17643 0.16260 0.14438 -0.14176 0.13998 RFO step: Lambda0=6.039883738D-08 Lambda=-2.06496108D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191217 RMS(Int)= 0.00007997 Iteration 2 RMS(Cart)= 0.00010502 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00033 0.00000 0.00032 0.00034 2.63973 R2 2.63426 -0.00002 0.00000 -0.00062 -0.00061 2.63365 R3 2.07979 0.00000 0.00000 0.00014 0.00014 2.07993 R4 2.63304 -0.00020 0.00000 0.00074 0.00074 2.63378 R5 2.07997 0.00001 0.00000 -0.00019 -0.00019 2.07977 R6 2.81620 0.00049 0.00000 -0.00044 -0.00045 2.81574 R7 2.08345 -0.00007 0.00000 -0.00024 -0.00024 2.08322 R8 4.51530 0.00009 0.00000 -0.00469 -0.00469 4.51061 R9 2.87860 -0.00032 0.00000 -0.00043 -0.00045 2.87815 R10 2.12115 0.00004 0.00000 -0.00044 -0.00044 2.12071 R11 2.12782 -0.00001 0.00000 0.00036 0.00036 2.12818 R12 2.81580 0.00036 0.00000 -0.00158 -0.00158 2.81422 R13 2.12792 0.00001 0.00000 0.00001 0.00001 2.12793 R14 2.12163 -0.00015 0.00000 0.00041 0.00041 2.12204 R15 2.08351 -0.00002 0.00000 -0.00035 -0.00035 2.08316 R16 2.66218 0.00044 0.00000 0.00020 0.00020 2.66238 R17 2.81492 0.00006 0.00000 0.00010 0.00010 2.81503 R18 2.06386 0.00068 0.00000 -0.00078 -0.00078 2.06307 R19 2.81391 0.00003 0.00000 -0.00035 -0.00035 2.81356 R20 2.06519 0.00007 0.00000 -0.00009 -0.00009 2.06510 R21 2.66267 -0.00016 0.00000 0.00026 0.00026 2.66292 R22 2.30659 -0.00001 0.00000 0.00002 0.00002 2.30661 R23 2.66237 -0.00004 0.00000 0.00032 0.00032 2.66268 R24 2.30655 -0.00001 0.00000 0.00003 0.00003 2.30658 A1 2.06241 0.00043 0.00000 0.00077 0.00075 2.06317 A2 2.10111 -0.00025 0.00000 -0.00049 -0.00048 2.10063 A3 2.10650 -0.00012 0.00000 -0.00028 -0.00027 2.10623 A4 2.06378 -0.00011 0.00000 -0.00079 -0.00082 2.06296 A5 2.09840 0.00031 0.00000 0.00056 0.00057 2.09897 A6 2.10801 -0.00019 0.00000 0.00059 0.00060 2.10860 A7 2.09705 -0.00059 0.00000 -0.00444 -0.00448 2.09257 A8 2.09435 0.00047 0.00000 0.00103 0.00104 2.09540 A9 2.15444 -0.00059 0.00000 0.00445 0.00445 2.15889 A10 2.02639 -0.00003 0.00000 0.00138 0.00140 2.02780 A11 1.45123 0.00135 0.00000 0.00131 0.00133 1.45256 A12 1.42066 -0.00034 0.00000 0.00004 0.00003 1.42069 A13 1.98169 0.00064 0.00000 0.00022 0.00012 1.98181 A14 1.92141 -0.00014 0.00000 0.00160 0.00163 1.92304 A15 1.87707 -0.00034 0.00000 -0.00265 -0.00262 1.87445 A16 1.91647 -0.00011 0.00000 0.00142 0.00146 1.91792 A17 1.90428 -0.00015 0.00000 -0.00120 -0.00117 1.90311 A18 1.85839 0.00006 0.00000 0.00050 0.00049 1.85887 A19 1.98199 -0.00027 0.00000 0.00050 0.00041 1.98240 A20 1.90312 0.00016 0.00000 0.00027 0.00029 1.90341 A21 1.92036 -0.00018 0.00000 -0.00105 -0.00103 1.91933 A22 1.87687 0.00012 0.00000 0.00085 0.00087 1.87775 A23 1.91809 0.00031 0.00000 0.00127 0.00131 1.91940 A24 1.85880 -0.00012 0.00000 -0.00198 -0.00199 1.85681 A25 2.09423 -0.00037 0.00000 0.00247 0.00242 2.09665 A26 2.09272 0.00016 0.00000 0.00456 0.00458 2.09730 A27 2.02928 0.00010 0.00000 -0.00513 -0.00512 2.02416 A28 1.86683 -0.00029 0.00000 -0.00003 -0.00003 1.86679 A29 2.20672 0.00090 0.00000 -0.00266 -0.00266 2.20406 A30 2.09743 -0.00054 0.00000 0.00305 0.00305 2.10048 A31 1.86783 0.00005 0.00000 0.00025 0.00024 1.86808 A32 2.19780 0.00029 0.00000 -0.00031 -0.00031 2.19749 A33 2.10645 -0.00039 0.00000 0.00040 0.00040 2.10685 A34 1.90270 0.00005 0.00000 -0.00014 -0.00014 1.90256 A35 2.35219 -0.00005 0.00000 0.00020 0.00020 2.35239 A36 2.02828 0.00000 0.00000 -0.00006 -0.00006 2.02822 A37 1.88427 -0.00002 0.00000 0.00016 0.00016 1.88443 A38 1.90294 0.00021 0.00000 -0.00020 -0.00020 1.90274 A39 2.35167 -0.00010 0.00000 -0.00015 -0.00015 2.35152 A40 2.02843 -0.00011 0.00000 0.00038 0.00038 2.02881 A41 1.12913 -0.00106 0.00000 -0.00110 -0.00110 1.12803 D1 -0.00242 0.00037 0.00000 -0.00112 -0.00111 -0.00354 D2 2.96798 0.00046 0.00000 0.00123 0.00124 2.96922 D3 -2.97159 0.00006 0.00000 -0.00111 -0.00111 -2.97271 D4 -0.00119 0.00014 0.00000 0.00124 0.00124 0.00005 D5 0.58767 0.00008 0.00000 -0.00456 -0.00458 0.58309 D6 -2.95305 -0.00019 0.00000 -0.00030 -0.00030 -2.95334 D7 -2.72690 0.00039 0.00000 -0.00459 -0.00460 -2.73151 D8 0.01557 0.00012 0.00000 -0.00033 -0.00032 0.01525 D9 -0.57948 -0.00029 0.00000 -0.00717 -0.00715 -0.58662 D10 2.95736 0.00016 0.00000 -0.00163 -0.00162 2.95574 D11 1.21140 0.00069 0.00000 -0.00560 -0.00561 1.20580 D12 2.73429 -0.00043 0.00000 -0.00952 -0.00951 2.72478 D13 -0.01206 0.00003 0.00000 -0.00398 -0.00398 -0.01604 D14 -1.75802 0.00056 0.00000 -0.00796 -0.00797 -1.76599 D15 0.55059 0.00010 0.00000 0.02211 0.02211 0.57270 D16 2.70720 0.00032 0.00000 0.02537 0.02535 2.73256 D17 -1.55802 0.00012 0.00000 0.02533 0.02532 -1.53270 D18 -2.97144 -0.00023 0.00000 0.01677 0.01677 -2.95467 D19 -0.81483 -0.00001 0.00000 0.02002 0.02002 -0.79481 D20 1.20313 -0.00020 0.00000 0.01998 0.01999 1.22312 D21 -1.62926 0.00011 0.00000 0.01718 0.01717 -1.61208 D22 0.52735 0.00033 0.00000 0.02043 0.02042 0.54778 D23 2.54531 0.00014 0.00000 0.02039 0.02039 2.56571 D24 -0.13276 0.00126 0.00000 0.01327 0.01329 -0.11948 D25 1.99302 0.00132 0.00000 0.00993 0.00991 2.00293 D26 -2.23417 0.00104 0.00000 0.01104 0.01104 -2.22313 D27 0.00894 0.00023 0.00000 -0.02664 -0.02664 -0.01771 D28 -2.08343 0.00014 0.00000 -0.02823 -0.02823 -2.11165 D29 2.16708 0.00030 0.00000 -0.02541 -0.02542 2.14167 D30 -2.15037 0.00003 0.00000 -0.02998 -0.02998 -2.18035 D31 2.04045 -0.00006 0.00000 -0.03157 -0.03156 2.00889 D32 0.00778 0.00010 0.00000 -0.02875 -0.02875 -0.02097 D33 2.10217 0.00010 0.00000 -0.03070 -0.03071 2.07146 D34 0.00981 0.00002 0.00000 -0.03229 -0.03230 -0.02248 D35 -2.02286 0.00017 0.00000 -0.02947 -0.02949 -2.05235 D36 -0.56590 -0.00025 0.00000 0.01950 0.01950 -0.54640 D37 2.96081 0.00000 0.00000 0.01331 0.01332 2.97413 D38 1.54130 -0.00014 0.00000 0.02075 0.02074 1.56204 D39 -1.21518 0.00011 0.00000 0.01456 0.01456 -1.20062 D40 -2.72529 -0.00005 0.00000 0.01954 0.01955 -2.70574 D41 0.80142 0.00019 0.00000 0.01335 0.01337 0.81479 D42 -0.00290 0.00013 0.00000 -0.00250 -0.00250 -0.00540 D43 2.64573 -0.00011 0.00000 -0.00167 -0.00167 2.64406 D44 -2.64601 0.00021 0.00000 -0.00430 -0.00430 -2.65031 D45 0.00262 -0.00003 0.00000 -0.00347 -0.00347 -0.00085 D46 0.01371 -0.00020 0.00000 0.00100 0.00100 0.01471 D47 -3.10798 -0.00042 0.00000 -0.00085 -0.00085 -3.10883 D48 2.69422 0.00021 0.00000 0.00078 0.00078 2.69500 D49 -0.42747 0.00000 0.00000 -0.00107 -0.00106 -0.42854 D50 -1.93303 -0.00001 0.00000 -0.00356 -0.00356 -1.93659 D51 1.76594 -0.00006 0.00000 -0.00450 -0.00450 1.76144 D52 -0.00881 -0.00002 0.00000 0.00323 0.00323 -0.00558 D53 3.12864 -0.00013 0.00000 0.00196 0.00196 3.13060 D54 -2.68851 -0.00001 0.00000 0.00269 0.00269 -2.68582 D55 0.44894 -0.00012 0.00000 0.00142 0.00142 0.45036 D56 0.01741 -0.00011 0.00000 -0.00259 -0.00259 0.01482 D57 -3.12091 -0.00002 0.00000 -0.00159 -0.00159 -3.12250 D58 -0.01922 0.00019 0.00000 0.00103 0.00103 -0.01819 D59 3.10661 0.00036 0.00000 0.00249 0.00249 3.10910 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.049852 0.001800 NO RMS Displacement 0.011913 0.001200 NO Predicted change in Energy=-1.046509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988051 0.657456 -1.126996 2 6 0 1.384168 -0.521329 -0.490718 3 6 0 0.415813 -1.263459 0.183106 4 6 0 -0.712854 -0.567947 0.863219 5 6 0 -1.153452 0.708878 0.159465 6 6 0 -0.354500 1.024825 -1.056939 7 1 0 1.680776 1.186759 -1.798864 8 1 0 2.392687 -0.929397 -0.656914 9 1 0 0.650129 -2.278361 0.544125 10 1 0 -1.586289 -1.263879 0.973657 11 1 0 -0.372350 -0.313837 1.906183 12 1 0 -1.047997 1.575714 0.870430 13 1 0 -2.243369 0.645420 -0.103288 14 1 0 -0.738494 1.843312 -1.687674 15 6 0 -0.731785 -1.816574 -1.558559 16 6 0 -1.142990 -0.631541 -2.200066 17 6 0 -0.323711 -0.497837 -3.436047 18 8 0 0.565253 -1.588166 -3.517629 19 6 0 0.337168 -2.419364 -2.402973 20 8 0 1.008769 -3.436749 -2.341970 21 8 0 -0.267629 0.312746 -4.346918 22 1 0 -1.344618 -2.446918 -0.911271 23 1 0 -2.136298 -0.180300 -2.137329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396887 0.000000 3 C 2.394523 1.393738 0.000000 4 C 2.890614 2.496561 1.490027 0.000000 5 C 2.498732 2.894074 2.520569 1.523049 0.000000 6 C 1.393668 2.394611 2.714284 2.520386 1.489223 7 H 1.100653 2.171817 3.395866 3.986872 3.477970 8 H 2.170733 1.100569 2.173766 3.476468 3.990679 9 H 3.394976 2.167228 1.102391 2.210217 3.510622 10 H 3.838163 3.394022 2.152529 1.122232 2.177620 11 H 3.463276 2.978849 2.119429 1.126184 2.169583 12 H 2.996398 3.487942 3.267425 2.169714 1.126053 13 H 3.389719 3.830199 3.285892 2.179190 1.122935 14 H 2.168310 3.395574 3.805820 3.510254 2.207046 15 C 3.043831 2.700963 2.157849 2.724782 3.083394 16 C 2.711886 3.052956 2.916967 3.093990 2.713710 17 C 2.896055 3.404756 3.772444 4.317410 3.882311 18 O 3.307068 3.312243 3.717957 4.676134 4.663837 19 C 3.393905 2.890582 2.833744 3.898500 4.309750 20 O 4.270726 3.473864 3.383901 4.633275 5.302697 21 O 3.473248 4.277194 4.844856 5.302770 4.609674 22 H 3.889090 3.366159 2.386912 2.660539 3.337974 23 H 3.388829 3.901449 3.615372 3.343613 2.651770 6 7 8 9 10 6 C 0.000000 7 H 2.172331 0.000000 8 H 3.395002 2.507785 0.000000 9 H 3.805749 4.308004 2.509723 0.000000 10 H 3.298301 4.936215 4.313106 2.493037 0.000000 11 H 3.251527 4.493828 3.820184 2.600004 1.801619 12 H 2.121124 3.837007 4.521799 4.224217 2.892007 13 H 2.149703 4.308937 4.927429 4.164129 2.288446 14 H 1.102361 2.509241 4.307513 4.888496 4.178047 15 C 2.909899 3.859820 3.370811 2.558166 2.729060 16 C 2.161482 3.382430 3.869243 3.668498 3.266326 17 C 2.824819 3.088074 3.910069 4.467706 4.650420 18 O 3.705221 3.449457 3.457916 4.120852 4.990585 19 C 3.762001 3.895428 3.081214 2.967021 4.054191 20 O 4.838951 4.703550 3.322869 3.130499 4.738044 21 O 3.367278 3.324569 4.715541 5.610563 5.703782 22 H 3.613108 4.810867 4.041659 2.474996 2.238513 23 H 2.407150 4.068595 4.823326 4.399571 3.339893 11 12 13 14 15 11 H 0.000000 12 H 2.258250 0.000000 13 H 2.908412 1.800691 0.000000 14 H 4.207513 2.590616 2.491962 0.000000 15 C 3.793659 4.184208 3.234828 3.662169 0.000000 16 C 4.190001 3.782717 2.690342 2.559505 1.408873 17 C 5.345619 4.834247 4.012406 2.951242 2.330354 18 O 5.649845 5.645155 4.953280 4.101650 2.360600 19 C 4.848246 5.347383 4.619591 4.454112 1.489649 20 O 5.450401 6.298776 5.679101 5.600007 2.503642 21 O 6.285288 5.424461 4.692825 3.104179 3.538981 22 H 3.665158 4.409536 3.320111 4.401847 1.091732 23 H 4.413540 3.648917 2.197862 2.500211 2.232716 16 17 18 19 20 16 C 0.000000 17 C 1.488872 0.000000 18 O 2.359914 1.409159 0.000000 19 C 2.329882 2.279533 1.409032 0.000000 20 O 3.538275 3.407302 2.235205 1.220590 0.000000 21 O 2.503379 1.220605 2.234922 3.407217 4.439338 22 H 2.235450 3.348978 3.343376 2.248186 2.926618 23 H 1.092802 2.252325 3.344501 3.346940 4.531862 21 22 23 21 O 0.000000 22 H 4.536443 0.000000 23 H 2.935524 2.695835 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 0.845011 -0.689289 1.442865 2 6 0 0.849506 0.707569 1.435126 3 6 0 1.309590 1.358354 0.291750 4 6 0 2.404721 0.753148 -0.517320 5 6 0 2.388904 -0.769816 -0.520186 6 6 0 1.296748 -1.355866 0.305360 7 1 0 0.346032 -1.239452 2.255132 8 1 0 0.353697 1.268286 2.241985 9 1 0 1.165716 2.445548 0.179610 10 1 0 2.365373 1.137342 -1.571006 11 1 0 3.380737 1.109611 -0.083021 12 1 0 3.366573 -1.148441 -0.109328 13 1 0 2.319498 -1.150642 -1.574291 14 1 0 1.144368 -2.442845 0.203110 15 6 0 -0.272513 0.704160 -1.021754 16 6 0 -0.276407 -0.704701 -1.026246 17 6 0 -1.465802 -1.140037 -0.243582 18 8 0 -2.150579 -0.000210 0.222900 19 6 0 -1.464808 1.139495 -0.242031 20 8 0 -1.953850 2.219469 0.048372 21 8 0 -1.948391 -2.219855 0.058045 22 1 0 0.148276 1.351524 -1.793593 23 1 0 0.142587 -1.344272 -1.807021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570604 0.8590691 0.6517058 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7101177677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514583377003E-01 A.U. after 18 cycles Convg = 0.6795D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654166 0.000123009 -0.000155495 2 6 -0.000144518 0.000166072 0.000031582 3 6 0.000232764 -0.000130928 -0.000719524 4 6 -0.000144828 0.000564124 0.000325901 5 6 -0.000388741 0.000064025 0.001263640 6 6 -0.000111860 -0.000330282 -0.000984869 7 1 0.000042704 0.000081393 0.000161472 8 1 0.000007798 -0.000112508 0.000170076 9 1 0.000225787 0.000038976 -0.000052233 10 1 0.000039078 -0.000148876 0.000013040 11 1 -0.000098331 -0.000067800 0.000073428 12 1 0.000066631 0.000036024 0.000033785 13 1 0.000096713 0.000058165 0.000348495 14 1 0.000471313 0.000122783 -0.000277945 15 6 0.000813776 -0.000383005 -0.000398532 16 6 0.000578601 0.000120190 0.000322725 17 6 0.000195492 0.000065741 0.000118729 18 8 -0.000191724 -0.000216221 -0.000001229 19 6 -0.000259686 0.000018515 -0.000282205 20 8 0.000211274 0.000284299 0.000143307 21 8 -0.000082960 -0.000121353 -0.000001328 22 1 -0.000986023 -0.000539450 0.000191026 23 1 0.000080905 0.000307108 -0.000323847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263640 RMS 0.000349056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001579114 RMS 0.000374556 Search for a saddle point. Step number 57 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 Eigenvalues --- -0.58964 0.00148 0.00474 0.01058 0.01270 Eigenvalues --- 0.01435 0.01582 0.02379 0.02668 0.02776 Eigenvalues --- 0.03170 0.03558 0.03921 0.04421 0.04845 Eigenvalues --- 0.05378 0.05760 0.05930 0.06809 0.07266 Eigenvalues --- 0.07636 0.08391 0.09065 0.09508 0.09758 Eigenvalues --- 0.10013 0.11246 0.11657 0.12453 0.12880 Eigenvalues --- 0.15910 0.16580 0.19799 0.21012 0.21786 Eigenvalues --- 0.24311 0.26504 0.28293 0.28958 0.30670 Eigenvalues --- 0.32068 0.32725 0.32865 0.33134 0.34739 Eigenvalues --- 0.35069 0.35405 0.35856 0.36326 0.36553 Eigenvalues --- 0.38181 0.40322 0.41972 0.46461 0.51780 Eigenvalues --- 0.56198 0.72886 0.76232 0.89172 1.18766 Eigenvalues --- 1.21100 1.23183 3.043541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58415 0.31881 -0.26205 -0.21642 -0.18176 R1 D24 A29 D21 D26 1 0.17688 0.16243 0.14425 -0.14318 0.14012 RFO step: Lambda0=1.127755095D-07 Lambda=-7.36014694D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236524 RMS(Int)= 0.00008416 Iteration 2 RMS(Cart)= 0.00018003 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 0.00025 0.00000 0.00090 0.00091 2.64064 R2 2.63365 -0.00021 0.00000 -0.00112 -0.00111 2.63254 R3 2.07993 -0.00003 0.00000 -0.00016 -0.00016 2.07978 R4 2.63378 -0.00036 0.00000 -0.00245 -0.00245 2.63133 R5 2.07977 0.00002 0.00000 0.00005 0.00005 2.07983 R6 2.81574 0.00072 0.00000 0.00149 0.00149 2.81723 R7 2.08322 0.00000 0.00000 -0.00028 -0.00028 2.08293 R8 4.51061 0.00007 0.00000 0.00242 0.00242 4.51303 R9 2.87815 -0.00016 0.00000 0.00130 0.00130 2.87945 R10 2.12071 0.00006 0.00000 0.00012 0.00012 2.12084 R11 2.12818 0.00002 0.00000 0.00028 0.00028 2.12846 R12 2.81422 0.00109 0.00000 0.00480 0.00480 2.81903 R13 2.12793 0.00006 0.00000 0.00058 0.00058 2.12851 R14 2.12204 -0.00018 0.00000 -0.00190 -0.00190 2.12014 R15 2.08316 0.00009 0.00000 0.00055 0.00055 2.08371 R16 2.66238 0.00027 0.00000 -0.00164 -0.00162 2.66076 R17 2.81503 0.00001 0.00000 -0.00317 -0.00316 2.81187 R18 2.06307 0.00105 0.00000 0.00169 0.00169 2.06476 R19 2.81356 -0.00004 0.00000 0.00186 0.00186 2.81542 R20 2.06510 0.00003 0.00000 0.00093 0.00093 2.06603 R21 2.66292 -0.00023 0.00000 -0.00060 -0.00062 2.66230 R22 2.30661 -0.00008 0.00000 -0.00016 -0.00016 2.30645 R23 2.66268 -0.00030 0.00000 -0.00014 -0.00015 2.66254 R24 2.30658 -0.00011 0.00000 -0.00012 -0.00012 2.30646 A1 2.06317 0.00041 0.00000 0.00132 0.00131 2.06447 A2 2.10063 -0.00024 0.00000 -0.00071 -0.00070 2.09993 A3 2.10623 -0.00014 0.00000 0.00003 0.00003 2.10626 A4 2.06296 -0.00009 0.00000 -0.00031 -0.00035 2.06261 A5 2.09897 0.00025 0.00000 0.00198 0.00197 2.10094 A6 2.10860 -0.00017 0.00000 -0.00008 -0.00009 2.10851 A7 2.09257 -0.00029 0.00000 -0.00059 -0.00059 2.09198 A8 2.09540 0.00031 0.00000 -0.00131 -0.00133 2.09407 A9 2.15889 -0.00077 0.00000 0.00626 0.00620 2.16509 A10 2.02780 -0.00012 0.00000 0.00451 0.00451 2.03231 A11 1.45256 0.00108 0.00000 -0.01549 -0.01546 1.43710 A12 1.42069 -0.00008 0.00000 0.00419 0.00423 1.42491 A13 1.98181 0.00041 0.00000 -0.00044 -0.00047 1.98134 A14 1.92304 -0.00005 0.00000 0.00185 0.00186 1.92490 A15 1.87445 -0.00026 0.00000 -0.00134 -0.00133 1.87312 A16 1.91792 -0.00013 0.00000 0.00136 0.00137 1.91929 A17 1.90311 -0.00002 0.00000 -0.00024 -0.00024 1.90287 A18 1.85887 0.00002 0.00000 -0.00135 -0.00136 1.85752 A19 1.98240 -0.00034 0.00000 -0.00036 -0.00038 1.98202 A20 1.90341 0.00010 0.00000 -0.00306 -0.00306 1.90035 A21 1.91933 -0.00002 0.00000 0.00454 0.00455 1.92388 A22 1.87775 0.00022 0.00000 -0.00235 -0.00236 1.87539 A23 1.91940 0.00015 0.00000 -0.00129 -0.00128 1.91811 A24 1.85681 -0.00009 0.00000 0.00252 0.00252 1.85934 A25 2.09665 -0.00032 0.00000 -0.00288 -0.00289 2.09375 A26 2.09730 -0.00040 0.00000 -0.01006 -0.01005 2.08725 A27 2.02416 0.00064 0.00000 0.01320 0.01321 2.03737 A28 1.86679 -0.00029 0.00000 0.00267 0.00264 1.86943 A29 2.20406 0.00112 0.00000 -0.00412 -0.00428 2.19977 A30 2.10048 -0.00071 0.00000 0.01183 0.01177 2.11225 A31 1.86808 0.00000 0.00000 -0.00223 -0.00221 1.86587 A32 2.19749 0.00040 0.00000 0.00352 0.00348 2.20098 A33 2.10685 -0.00044 0.00000 -0.00583 -0.00586 2.10099 A34 1.90256 0.00009 0.00000 0.00034 0.00034 1.90290 A35 2.35239 -0.00004 0.00000 -0.00064 -0.00064 2.35175 A36 2.02822 -0.00005 0.00000 0.00029 0.00029 2.02851 A37 1.88443 -0.00006 0.00000 -0.00016 -0.00016 1.88427 A38 1.90274 0.00026 0.00000 -0.00057 -0.00055 1.90219 A39 2.35152 -0.00008 0.00000 0.00191 0.00190 2.35341 A40 2.02881 -0.00018 0.00000 -0.00129 -0.00130 2.02751 A41 1.12803 -0.00158 0.00000 0.00819 0.00819 1.13622 D1 -0.00354 0.00029 0.00000 0.01019 0.01018 0.00665 D2 2.96922 0.00026 0.00000 0.02067 0.02068 2.98989 D3 -2.97271 0.00008 0.00000 0.00599 0.00599 -2.96671 D4 0.00005 0.00005 0.00000 0.01648 0.01649 0.01653 D5 0.58309 0.00009 0.00000 -0.00232 -0.00231 0.58077 D6 -2.95334 -0.00001 0.00000 0.00137 0.00138 -2.95197 D7 -2.73151 0.00029 0.00000 0.00182 0.00182 -2.72969 D8 0.01525 0.00019 0.00000 0.00550 0.00551 0.02076 D9 -0.58662 -0.00029 0.00000 -0.00895 -0.00895 -0.59557 D10 2.95574 0.00002 0.00000 -0.01740 -0.01740 2.93834 D11 1.20580 0.00043 0.00000 -0.02666 -0.02668 1.17912 D12 2.72478 -0.00030 0.00000 -0.01971 -0.01970 2.70508 D13 -0.01604 0.00002 0.00000 -0.02816 -0.02815 -0.04419 D14 -1.76599 0.00042 0.00000 -0.03742 -0.03743 -1.80342 D15 0.57270 0.00001 0.00000 -0.00222 -0.00221 0.57049 D16 2.73256 0.00011 0.00000 0.00067 0.00068 2.73323 D17 -1.53270 -0.00004 0.00000 -0.00071 -0.00070 -1.53340 D18 -2.95467 -0.00019 0.00000 0.00467 0.00469 -2.94998 D19 -0.79481 -0.00009 0.00000 0.00756 0.00758 -0.78723 D20 1.22312 -0.00024 0.00000 0.00618 0.00620 1.22932 D21 -1.61208 0.00033 0.00000 0.00013 0.00009 -1.61199 D22 0.54778 0.00042 0.00000 0.00302 0.00298 0.55076 D23 2.56571 0.00027 0.00000 0.00164 0.00160 2.56731 D24 -0.11948 0.00101 0.00000 0.02976 0.02978 -0.08969 D25 2.00293 0.00121 0.00000 0.01973 0.01972 2.02265 D26 -2.22313 0.00086 0.00000 0.02712 0.02710 -2.19603 D27 -0.01771 0.00030 0.00000 0.01003 0.01003 -0.00768 D28 -2.11165 0.00018 0.00000 0.01541 0.01541 -2.09625 D29 2.14167 0.00024 0.00000 0.01157 0.01157 2.15323 D30 -2.18035 0.00017 0.00000 0.00688 0.00688 -2.17347 D31 2.00889 0.00004 0.00000 0.01225 0.01225 2.02115 D32 -0.02097 0.00010 0.00000 0.00841 0.00841 -0.01256 D33 2.07146 0.00022 0.00000 0.00788 0.00787 2.07933 D34 -0.02248 0.00010 0.00000 0.01326 0.01325 -0.00923 D35 -2.05235 0.00016 0.00000 0.00941 0.00941 -2.04294 D36 -0.54640 -0.00026 0.00000 -0.00792 -0.00792 -0.55432 D37 2.97413 0.00006 0.00000 -0.00655 -0.00655 2.96758 D38 1.56204 -0.00020 0.00000 -0.01364 -0.01364 1.54839 D39 -1.20062 0.00012 0.00000 -0.01228 -0.01228 -1.21290 D40 -2.70574 -0.00010 0.00000 -0.01263 -0.01262 -2.71837 D41 0.81479 0.00022 0.00000 -0.01126 -0.01126 0.80353 D42 -0.00540 0.00017 0.00000 0.00140 0.00140 -0.00400 D43 2.64406 -0.00008 0.00000 -0.00994 -0.00998 2.63408 D44 -2.65031 0.00022 0.00000 -0.02377 -0.02368 -2.67398 D45 -0.00085 -0.00003 0.00000 -0.03510 -0.03506 -0.03591 D46 0.01471 -0.00023 0.00000 -0.00271 -0.00272 0.01199 D47 -3.10883 -0.00044 0.00000 -0.00700 -0.00704 -3.11587 D48 2.69500 0.00034 0.00000 0.01542 0.01553 2.71053 D49 -0.42854 0.00013 0.00000 0.01114 0.01121 -0.41733 D50 -1.93659 0.00026 0.00000 0.01417 0.01418 -1.92241 D51 1.76144 0.00011 0.00000 -0.01091 -0.01092 1.75052 D52 -0.00558 -0.00005 0.00000 0.00034 0.00035 -0.00523 D53 3.13060 -0.00010 0.00000 -0.00241 -0.00241 3.12820 D54 -2.68582 -0.00009 0.00000 0.00786 0.00785 -2.67797 D55 0.45036 -0.00014 0.00000 0.00511 0.00510 0.45546 D56 0.01482 -0.00010 0.00000 -0.00205 -0.00206 0.01275 D57 -3.12250 -0.00006 0.00000 0.00013 0.00012 -3.12238 D58 -0.01819 0.00020 0.00000 0.00293 0.00295 -0.01524 D59 3.10910 0.00036 0.00000 0.00637 0.00640 3.11550 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.043729 0.001800 NO RMS Displacement 0.012309 0.001200 NO Predicted change in Energy=-3.735808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979278 0.661643 -1.130675 2 6 0 1.385098 -0.512056 -0.490072 3 6 0 0.422258 -1.261821 0.180511 4 6 0 -0.710392 -0.574492 0.864041 5 6 0 -1.155731 0.704723 0.166146 6 6 0 -0.364133 1.022984 -1.057555 7 1 0 1.667844 1.193109 -1.804970 8 1 0 2.401362 -0.906256 -0.642146 9 1 0 0.661401 -2.279578 0.529675 10 1 0 -1.580975 -1.274201 0.973791 11 1 0 -0.369684 -0.323755 1.907913 12 1 0 -1.037836 1.568839 0.878950 13 1 0 -2.246804 0.647846 -0.088915 14 1 0 -0.744561 1.837091 -1.696574 15 6 0 -0.740106 -1.815384 -1.563769 16 6 0 -1.138537 -0.626320 -2.203989 17 6 0 -0.312358 -0.500535 -3.437388 18 8 0 0.565542 -1.599570 -3.516247 19 6 0 0.326396 -2.427519 -2.401589 20 8 0 0.993090 -3.447764 -2.336008 21 8 0 -0.246374 0.308923 -4.348482 22 1 0 -1.358176 -2.427858 -0.902941 23 1 0 -2.130126 -0.168595 -2.153680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397366 0.000000 3 C 2.393574 1.392441 0.000000 4 C 2.891696 2.495716 1.490815 0.000000 5 C 2.498373 2.892574 2.521418 1.523737 0.000000 6 C 1.393078 2.395453 2.715061 2.522768 1.491766 7 H 1.100570 2.171748 3.394158 3.987987 3.477988 8 H 2.172393 1.100596 2.172566 3.472993 3.987668 9 H 3.392431 2.165123 1.102240 2.213805 3.512858 10 H 3.838120 3.394312 2.154620 1.122298 2.179280 11 H 3.467525 2.977424 2.119212 1.126331 2.170113 12 H 2.988368 3.474903 3.260724 2.168250 1.126359 13 H 3.390141 3.833668 3.292917 2.182383 1.121932 14 H 2.161837 3.392578 3.806333 3.517620 2.218343 15 C 3.046230 2.714403 2.167957 2.726712 3.084849 16 C 2.701109 3.052753 2.919894 3.098193 2.718366 17 C 2.887889 3.401199 3.769404 4.320439 3.892221 18 O 3.312885 3.318447 3.714919 4.676079 4.672533 19 C 3.403585 2.905812 2.834657 3.895251 4.312876 20 O 4.282551 3.489919 3.381873 4.625782 5.302957 21 O 3.461346 4.268845 4.840050 5.307178 4.622278 22 H 3.880795 3.371396 2.388191 2.641367 3.316172 23 H 3.377014 3.904146 3.627430 3.359618 2.663404 6 7 8 9 10 6 C 0.000000 7 H 2.171751 0.000000 8 H 3.397425 2.509491 0.000000 9 H 3.804988 4.303842 2.507317 0.000000 10 H 3.299111 4.935987 4.313426 2.497253 0.000000 11 H 3.256953 4.498655 3.810617 2.605364 1.800877 12 H 2.121765 3.829530 4.501989 4.221340 2.896009 13 H 2.150220 4.308901 4.932214 4.172543 2.294980 14 H 1.102651 2.499232 4.305183 4.886704 4.184564 15 C 2.907567 3.861015 3.397753 2.561680 2.727481 16 C 2.152723 3.368281 3.879253 3.666873 3.273192 17 C 2.826198 3.074804 3.916920 4.455422 4.654723 18 O 3.713118 3.455806 3.480139 4.103789 4.987369 19 C 3.766859 3.906966 3.116947 2.954052 4.044923 20 O 4.843974 4.719640 3.363281 3.112365 4.722813 21 O 3.369562 3.303857 4.714243 5.596499 5.710870 22 H 3.594488 4.804359 4.064162 2.480537 2.214202 23 H 2.395846 4.049742 4.833555 4.410132 3.362292 11 12 13 14 15 11 H 0.000000 12 H 2.255461 0.000000 13 H 2.907733 1.801831 0.000000 14 H 4.219255 2.606011 2.501121 0.000000 15 C 3.796676 4.184314 3.242350 3.654891 0.000000 16 C 4.194094 3.785944 2.706528 2.545797 1.408013 17 C 5.348531 4.841425 4.033997 2.946477 2.328571 18 O 5.650121 5.650433 4.970591 4.103439 2.358699 19 C 4.845840 5.347330 4.629005 4.453188 1.487978 20 O 5.443111 6.294991 5.685100 5.599821 2.502995 21 O 6.289513 5.435057 4.718104 3.100984 3.537100 22 H 3.647640 4.387635 3.303370 4.381343 1.092624 23 H 4.429421 3.661778 2.223386 2.480223 2.234293 16 17 18 19 20 16 C 0.000000 17 C 1.489855 0.000000 18 O 2.360746 1.408831 0.000000 19 C 2.330105 2.279068 1.408954 0.000000 20 O 3.538617 3.406375 2.234185 1.220525 0.000000 21 O 2.503894 1.220520 2.234764 3.406842 4.438358 22 H 2.233048 3.351377 3.349047 2.254712 2.936382 23 H 1.093294 2.249971 3.342290 3.346445 4.532181 21 22 23 21 O 0.000000 22 H 4.538483 0.000000 23 H 2.931501 2.695278 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 0.847402 -0.708726 1.431041 2 6 0 0.854403 0.688551 1.445108 3 6 0 1.306046 1.355314 0.309178 4 6 0 2.401859 0.765148 -0.511448 5 6 0 2.395027 -0.758465 -0.529634 6 6 0 1.299780 -1.359635 0.285468 7 1 0 0.348995 -1.269915 2.235970 8 1 0 0.375312 1.239222 2.268847 9 1 0 1.148134 2.441557 0.208803 10 1 0 2.358812 1.161143 -1.560680 11 1 0 3.376992 1.122793 -0.075757 12 1 0 3.371690 -1.132382 -0.111304 13 1 0 2.335405 -1.133586 -1.585314 14 1 0 1.138889 -2.445031 0.176522 15 6 0 -0.275793 0.704352 -1.022764 16 6 0 -0.277303 -0.703659 -1.024770 17 6 0 -1.467996 -1.136760 -0.240971 18 8 0 -2.153277 0.004016 0.221441 19 6 0 -1.465876 1.142305 -0.244318 20 8 0 -1.952409 2.222481 0.049257 21 8 0 -1.951473 -2.215859 0.061457 22 1 0 0.164271 1.347784 -1.788380 23 1 0 0.133471 -1.347252 -1.807293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573034 0.8579916 0.6511096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6333955625 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514347022617E-01 A.U. after 14 cycles Convg = 0.3566D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000624512 -0.000134987 0.000646407 2 6 0.000318766 0.000702177 -0.000039860 3 6 -0.000619039 -0.000140018 0.000073245 4 6 0.000080637 0.000405036 -0.000337335 5 6 0.001212975 0.000888774 -0.000318785 6 6 -0.000346163 -0.000594758 -0.000225501 7 1 0.000127403 0.000097408 0.000086487 8 1 -0.000236132 -0.000289246 -0.000527850 9 1 0.000027486 0.000136975 0.000414061 10 1 0.000112495 -0.000027588 -0.000123443 11 1 -0.000109712 -0.000015880 -0.000020919 12 1 -0.000200894 -0.000006032 -0.000201667 13 1 -0.000197842 -0.000301302 0.000349268 14 1 -0.000502158 0.000211524 0.000849252 15 6 -0.000108437 0.000093751 0.001358666 16 6 -0.000079275 -0.000125400 -0.000950658 17 6 0.000180069 0.000024437 -0.000161102 18 8 -0.000152637 0.000191475 -0.000324457 19 6 -0.000104947 -0.000236265 -0.000004307 20 8 0.000174139 -0.000091691 0.000234169 21 8 -0.000043901 0.000051588 -0.000059332 22 1 -0.000241741 -0.000867767 -0.000819407 23 1 0.000084394 0.000027790 0.000103067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358666 RMS 0.000412192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001388007 RMS 0.000381556 Search for a saddle point. Step number 58 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 Eigenvalues --- -0.59136 0.00171 0.00746 0.01151 0.01313 Eigenvalues --- 0.01411 0.01588 0.02358 0.02630 0.02947 Eigenvalues --- 0.03045 0.03587 0.03922 0.04457 0.04786 Eigenvalues --- 0.05387 0.05766 0.05929 0.06805 0.07263 Eigenvalues --- 0.07628 0.08390 0.09090 0.09500 0.09733 Eigenvalues --- 0.10055 0.11173 0.11562 0.12454 0.12875 Eigenvalues --- 0.15813 0.16560 0.19808 0.21032 0.21801 Eigenvalues --- 0.24349 0.26495 0.28323 0.28963 0.30677 Eigenvalues --- 0.32077 0.32736 0.32880 0.33149 0.34743 Eigenvalues --- 0.35088 0.35418 0.35857 0.36325 0.36580 Eigenvalues --- 0.38235 0.40257 0.42052 0.46445 0.51598 Eigenvalues --- 0.56241 0.72874 0.76228 0.89170 1.18842 Eigenvalues --- 1.21101 1.23215 2.960871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58655 0.30791 -0.26235 -0.21700 -0.18180 R1 D24 D26 D21 A29 1 0.17733 0.16981 0.14757 -0.14508 0.14478 RFO step: Lambda0=5.583308953D-06 Lambda=-9.52100581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168272 RMS(Int)= 0.00006582 Iteration 2 RMS(Cart)= 0.00016355 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64064 -0.00015 0.00000 -0.00062 -0.00061 2.64002 R2 2.63254 0.00056 0.00000 0.00099 0.00099 2.63353 R3 2.07978 0.00007 0.00000 0.00004 0.00004 2.07982 R4 2.63133 0.00055 0.00000 0.00171 0.00171 2.63304 R5 2.07983 -0.00004 0.00000 -0.00005 -0.00005 2.07978 R6 2.81723 -0.00022 0.00000 -0.00081 -0.00081 2.81642 R7 2.08293 0.00001 0.00000 0.00032 0.00032 2.08325 R8 4.51303 0.00096 0.00000 -0.00006 -0.00006 4.51297 R9 2.87945 -0.00047 0.00000 -0.00099 -0.00100 2.87845 R10 2.12084 -0.00008 0.00000 -0.00003 -0.00003 2.12081 R11 2.12846 -0.00006 0.00000 -0.00028 -0.00028 2.12818 R12 2.81903 -0.00096 0.00000 -0.00279 -0.00279 2.81624 R13 2.12851 -0.00015 0.00000 -0.00035 -0.00035 2.12816 R14 2.12014 0.00013 0.00000 0.00132 0.00132 2.12147 R15 2.08371 -0.00016 0.00000 -0.00036 -0.00036 2.08335 R16 2.66076 0.00046 0.00000 0.00106 0.00107 2.66183 R17 2.81187 0.00016 0.00000 0.00220 0.00220 2.81407 R18 2.06476 -0.00018 0.00000 -0.00138 -0.00138 2.06339 R19 2.81542 0.00017 0.00000 -0.00113 -0.00113 2.81429 R20 2.06603 -0.00006 0.00000 -0.00083 -0.00083 2.06520 R21 2.66230 -0.00008 0.00000 0.00029 0.00029 2.66259 R22 2.30645 0.00008 0.00000 0.00010 0.00010 2.30655 R23 2.66254 0.00038 0.00000 0.00003 0.00003 2.66256 R24 2.30646 0.00018 0.00000 0.00006 0.00006 2.30652 A1 2.06447 -0.00009 0.00000 -0.00155 -0.00155 2.06292 A2 2.09993 0.00001 0.00000 0.00046 0.00046 2.10038 A3 2.10626 0.00011 0.00000 0.00075 0.00075 2.10701 A4 2.06261 0.00013 0.00000 0.00043 0.00042 2.06303 A5 2.10094 0.00001 0.00000 -0.00134 -0.00134 2.09960 A6 2.10851 -0.00013 0.00000 -0.00017 -0.00018 2.10834 A7 2.09198 -0.00062 0.00000 0.00126 0.00126 2.09324 A8 2.09407 0.00054 0.00000 0.00062 0.00061 2.09468 A9 2.16509 -0.00004 0.00000 -0.00392 -0.00395 2.16114 A10 2.03231 -0.00008 0.00000 -0.00410 -0.00410 2.02821 A11 1.43710 0.00107 0.00000 0.01143 0.01145 1.44855 A12 1.42491 -0.00065 0.00000 -0.00333 -0.00331 1.42161 A13 1.98134 0.00047 0.00000 0.00057 0.00056 1.98190 A14 1.92490 -0.00027 0.00000 -0.00240 -0.00240 1.92250 A15 1.87312 -0.00005 0.00000 0.00203 0.00204 1.87516 A16 1.91929 0.00005 0.00000 -0.00070 -0.00069 1.91860 A17 1.90287 -0.00031 0.00000 -0.00017 -0.00017 1.90270 A18 1.85752 0.00008 0.00000 0.00078 0.00078 1.85830 A19 1.98202 0.00007 0.00000 -0.00035 -0.00036 1.98166 A20 1.90035 0.00019 0.00000 0.00187 0.00187 1.90222 A21 1.92388 -0.00045 0.00000 -0.00343 -0.00343 1.92045 A22 1.87539 -0.00011 0.00000 0.00008 0.00008 1.87547 A23 1.91811 0.00034 0.00000 0.00254 0.00255 1.92066 A24 1.85934 -0.00004 0.00000 -0.00063 -0.00063 1.85871 A25 2.09375 -0.00009 0.00000 -0.00004 -0.00005 2.09370 A26 2.08725 0.00088 0.00000 0.00709 0.00708 2.09433 A27 2.03737 -0.00091 0.00000 -0.00824 -0.00824 2.02913 A28 1.86943 -0.00027 0.00000 -0.00177 -0.00178 1.86765 A29 2.19977 0.00062 0.00000 0.00441 0.00434 2.20411 A30 2.11225 -0.00050 0.00000 -0.00874 -0.00876 2.10350 A31 1.86587 0.00018 0.00000 0.00142 0.00142 1.86729 A32 2.20098 -0.00007 0.00000 -0.00151 -0.00153 2.19944 A33 2.10099 -0.00012 0.00000 0.00417 0.00415 2.10514 A34 1.90290 -0.00006 0.00000 -0.00017 -0.00016 1.90273 A35 2.35175 -0.00001 0.00000 0.00035 0.00035 2.35210 A36 2.02851 0.00007 0.00000 -0.00018 -0.00018 2.02833 A37 1.88427 0.00005 0.00000 0.00010 0.00010 1.88437 A38 1.90219 0.00010 0.00000 0.00040 0.00041 1.90260 A39 2.35341 -0.00021 0.00000 -0.00142 -0.00143 2.35199 A40 2.02751 0.00011 0.00000 0.00099 0.00099 2.02850 A41 1.13622 0.00139 0.00000 -0.00548 -0.00548 1.13074 D1 0.00665 0.00006 0.00000 -0.00351 -0.00351 0.00313 D2 2.98989 0.00018 0.00000 -0.01113 -0.01113 2.97877 D3 -2.96671 -0.00013 0.00000 -0.00132 -0.00132 -2.96804 D4 0.01653 -0.00001 0.00000 -0.00894 -0.00894 0.00759 D5 0.58077 0.00015 0.00000 0.00526 0.00526 0.58603 D6 -2.95197 -0.00038 0.00000 -0.00004 -0.00005 -2.95202 D7 -2.72969 0.00033 0.00000 0.00303 0.00303 -2.72666 D8 0.02076 -0.00019 0.00000 -0.00227 -0.00228 0.01848 D9 -0.59557 0.00009 0.00000 0.00570 0.00571 -0.58987 D10 2.93834 0.00056 0.00000 0.01301 0.01302 2.95136 D11 1.17912 0.00107 0.00000 0.01999 0.01998 1.19910 D12 2.70508 -0.00004 0.00000 0.01347 0.01347 2.71855 D13 -0.04419 0.00043 0.00000 0.02078 0.02078 -0.02340 D14 -1.80342 0.00094 0.00000 0.02775 0.02775 -1.77567 D15 0.57049 0.00001 0.00000 -0.00856 -0.00855 0.56193 D16 2.73323 0.00022 0.00000 -0.01091 -0.01090 2.72233 D17 -1.53340 0.00014 0.00000 -0.01010 -0.01009 -1.54350 D18 -2.94998 -0.00030 0.00000 -0.01463 -0.01462 -2.96460 D19 -0.78723 -0.00010 0.00000 -0.01698 -0.01697 -0.80420 D20 1.22932 -0.00017 0.00000 -0.01617 -0.01616 1.21316 D21 -1.61199 -0.00045 0.00000 -0.01119 -0.01121 -1.62320 D22 0.55076 -0.00024 0.00000 -0.01354 -0.01356 0.53720 D23 2.56731 -0.00032 0.00000 -0.01273 -0.01275 2.55456 D24 -0.08969 0.00082 0.00000 -0.02665 -0.02664 -0.11633 D25 2.02265 0.00080 0.00000 -0.01798 -0.01799 2.00466 D26 -2.19603 0.00061 0.00000 -0.02419 -0.02420 -2.22023 D27 -0.00768 -0.00003 0.00000 0.00916 0.00915 0.00147 D28 -2.09625 -0.00006 0.00000 0.00798 0.00798 -2.08827 D29 2.15323 0.00012 0.00000 0.00960 0.00959 2.16283 D30 -2.17347 -0.00005 0.00000 0.01243 0.01243 -2.16104 D31 2.02115 -0.00009 0.00000 0.01125 0.01125 2.03240 D32 -0.01256 0.00009 0.00000 0.01287 0.01287 0.00031 D33 2.07933 0.00000 0.00000 0.01198 0.01198 2.09131 D34 -0.00923 -0.00004 0.00000 0.01080 0.01080 0.00157 D35 -2.04294 0.00015 0.00000 0.01242 0.01242 -2.03052 D36 -0.55432 -0.00018 0.00000 -0.00856 -0.00856 -0.56288 D37 2.96758 -0.00005 0.00000 -0.00669 -0.00670 2.96087 D38 1.54839 0.00003 0.00000 -0.00638 -0.00638 1.54202 D39 -1.21290 0.00016 0.00000 -0.00451 -0.00452 -1.21742 D40 -2.71837 0.00010 0.00000 -0.00575 -0.00575 -2.72411 D41 0.80353 0.00022 0.00000 -0.00389 -0.00389 0.79964 D42 -0.00400 -0.00007 0.00000 0.00061 0.00061 -0.00339 D43 2.63408 -0.00010 0.00000 0.01023 0.01021 2.64429 D44 -2.67398 0.00046 0.00000 0.01657 0.01662 -2.65736 D45 -0.03591 0.00042 0.00000 0.02620 0.02622 -0.00969 D46 0.01199 0.00003 0.00000 0.00024 0.00024 0.01223 D47 -3.11587 -0.00006 0.00000 0.00328 0.00326 -3.11261 D48 2.71053 -0.00010 0.00000 -0.01060 -0.01054 2.69999 D49 -0.41733 -0.00019 0.00000 -0.00756 -0.00752 -0.42485 D50 -1.92241 -0.00106 0.00000 -0.00653 -0.00653 -1.92894 D51 1.75052 -0.00059 0.00000 0.00910 0.00910 1.75961 D52 -0.00523 0.00008 0.00000 -0.00126 -0.00126 -0.00649 D53 3.12820 -0.00003 0.00000 -0.00055 -0.00055 3.12765 D54 -2.67797 0.00010 0.00000 -0.00832 -0.00832 -2.68629 D55 0.45546 -0.00001 0.00000 -0.00760 -0.00761 0.44785 D56 0.01275 -0.00006 0.00000 0.00142 0.00141 0.01416 D57 -3.12238 0.00002 0.00000 0.00085 0.00084 -3.12153 D58 -0.01524 0.00002 0.00000 -0.00105 -0.00104 -0.01628 D59 3.11550 0.00009 0.00000 -0.00347 -0.00345 3.11205 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.040735 0.001800 NO RMS Displacement 0.011742 0.001200 NO Predicted change in Energy=-4.529295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984881 0.657491 -1.130310 2 6 0 1.383930 -0.517539 -0.488605 3 6 0 0.416603 -1.262044 0.183256 4 6 0 -0.716648 -0.570364 0.860433 5 6 0 -1.150788 0.712472 0.163277 6 6 0 -0.358204 1.022622 -1.060072 7 1 0 1.676582 1.185405 -1.804224 8 1 0 2.395857 -0.920365 -0.646699 9 1 0 0.653728 -2.276235 0.544491 10 1 0 -1.591139 -1.266799 0.959240 11 1 0 -0.384389 -0.324348 1.907986 12 1 0 -1.025962 1.576475 0.874743 13 1 0 -2.243629 0.662344 -0.088690 14 1 0 -0.742029 1.836877 -1.696538 15 6 0 -0.732639 -1.820450 -1.560688 16 6 0 -1.143064 -0.633746 -2.198950 17 6 0 -0.323109 -0.498377 -3.434766 18 8 0 0.565522 -1.588632 -3.517908 19 6 0 0.337512 -2.421068 -2.404242 20 8 0 1.011326 -3.436952 -2.343271 21 8 0 -0.267930 0.312819 -4.345104 22 1 0 -1.344000 -2.448894 -0.909892 23 1 0 -2.135933 -0.181241 -2.137440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397041 0.000000 3 C 2.394371 1.393344 0.000000 4 C 2.892384 2.497023 1.490385 0.000000 5 C 2.497493 2.891829 2.521076 1.523211 0.000000 6 C 1.393604 2.394515 2.714017 2.520798 1.490290 7 H 1.100592 2.171754 3.395237 3.988818 3.476887 8 H 2.171258 1.100571 2.173250 3.475864 3.987594 9 H 3.394315 2.166448 1.102408 2.210825 3.511975 10 H 3.834708 3.392445 2.152487 1.122283 2.178297 11 H 3.474212 2.984614 2.120273 1.126183 2.169418 12 H 2.984671 3.471483 3.258273 2.169054 1.126174 13 H 3.392385 3.835524 3.294550 2.179925 1.122632 14 H 2.166513 3.394419 3.805176 3.511916 2.211398 15 C 3.045537 2.706808 2.161924 2.724848 3.092345 16 C 2.708770 3.053602 2.915857 3.089607 2.718911 17 C 2.890914 3.405028 3.771001 4.313791 3.885501 18 O 3.304777 3.315676 3.718528 4.674473 4.668182 19 C 3.394041 2.896218 2.836324 3.898007 4.315815 20 O 4.270415 3.478735 3.386334 4.633243 5.308035 21 O 3.467453 4.276765 4.843018 5.298960 4.611362 22 H 3.888688 3.368860 2.388160 2.656407 3.344137 23 H 3.384858 3.901435 3.615135 3.339615 2.657542 6 7 8 9 10 6 C 0.000000 7 H 2.172698 0.000000 8 H 3.395722 2.508284 0.000000 9 H 3.805403 4.306466 2.508452 0.000000 10 H 3.292293 4.932346 4.312214 2.496078 0.000000 11 H 3.259506 4.506379 3.822488 2.597435 1.801272 12 H 2.120416 3.825382 4.500871 4.215899 2.900133 13 H 2.151328 4.310998 4.933677 4.175026 2.290304 14 H 1.102461 2.507128 4.307072 4.887539 4.172163 15 C 2.910993 3.859900 3.381274 2.561549 2.719115 16 C 2.157917 3.378687 3.874996 3.667793 3.252029 17 C 2.820256 3.080999 3.917163 4.466484 4.637420 18 O 3.703090 3.444771 3.469949 4.121125 4.979921 19 C 3.761624 3.893556 3.094810 2.969174 4.045373 20 O 4.838390 4.700992 3.335940 3.132780 4.731698 21 O 3.362054 3.316415 4.721726 5.608993 5.690530 22 H 3.611893 4.809561 4.048728 2.477087 2.225327 23 H 2.402151 4.063746 4.827601 4.400450 3.326358 11 12 13 14 15 11 H 0.000000 12 H 2.256620 0.000000 13 H 2.901215 1.801819 0.000000 14 H 4.217984 2.599983 2.493894 0.000000 15 C 3.793587 4.190044 3.257934 3.659862 0.000000 16 C 4.187868 3.787662 2.710036 2.552886 1.408579 17 C 5.345937 4.834344 4.028883 2.941146 2.329756 18 O 5.651643 5.643236 4.971696 4.094043 2.360016 19 C 4.848988 5.347070 4.640205 4.449309 1.489143 20 O 5.450643 6.296079 5.699307 5.595158 2.503383 21 O 6.286547 5.423859 4.705595 3.092317 3.538328 22 H 3.657183 4.414710 3.341183 4.398751 1.091897 23 H 4.410653 3.659897 2.218245 2.492021 2.233580 16 17 18 19 20 16 C 0.000000 17 C 1.489259 0.000000 18 O 2.360238 1.408983 0.000000 19 C 2.329972 2.279285 1.408968 0.000000 20 O 3.538388 3.406950 2.234906 1.220559 0.000000 21 O 2.503562 1.220573 2.234818 3.406999 4.438988 22 H 2.235354 3.349884 3.344858 2.249742 2.928889 23 H 1.092855 2.251658 3.344294 3.347527 4.532908 21 22 23 21 O 0.000000 22 H 4.537142 0.000000 23 H 2.933822 2.697457 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 -0.843678 0.690966 1.440032 2 6 0 -0.852043 -0.706045 1.436838 3 6 0 -1.308423 -1.359206 0.293813 4 6 0 -2.401131 -0.756374 -0.520945 5 6 0 -2.394780 0.766816 -0.515933 6 6 0 -1.295859 1.354773 0.301163 7 1 0 -0.343156 1.242121 2.250593 8 1 0 -0.364119 -1.266074 2.248968 9 1 0 -1.162987 -2.446530 0.184830 10 1 0 -2.350995 -1.135627 -1.576015 11 1 0 -3.378711 -1.120658 -0.096774 12 1 0 -3.368784 1.135922 -0.087748 13 1 0 -2.341789 1.154645 -1.568113 14 1 0 -1.138160 2.440931 0.197178 15 6 0 0.276502 -0.706020 -1.023486 16 6 0 0.274901 0.702554 -1.026967 17 6 0 1.463052 1.140953 -0.243387 18 8 0 2.150844 0.003109 0.222968 19 6 0 1.468071 -1.138327 -0.241936 20 8 0 1.958507 -2.216875 0.051270 21 8 0 1.943228 2.222083 0.057255 22 1 0 -0.147122 -1.354614 -1.792971 23 1 0 -0.144491 1.342805 -1.807045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571668 0.8588681 0.6516250 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6935973780 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514816706168E-01 A.U. after 18 cycles Convg = 0.7273D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246413 -0.000065050 0.000160698 2 6 -0.000028941 0.000268611 -0.000055625 3 6 0.000022627 -0.000068754 -0.000242378 4 6 -0.000069785 0.000417608 0.000092147 5 6 0.000195201 0.000235248 0.000485896 6 6 -0.000288575 -0.000334173 -0.000612263 7 1 0.000036381 0.000099211 0.000110978 8 1 -0.000067358 -0.000174647 -0.000068491 9 1 0.000118958 0.000057845 -0.000020366 10 1 0.000009913 -0.000082378 0.000028125 11 1 -0.000041407 -0.000081598 0.000022498 12 1 -0.000141779 0.000044331 -0.000035425 13 1 0.000144269 -0.000025551 0.000230396 14 1 0.000172033 0.000169188 0.000136633 15 6 0.000739185 -0.000021847 0.000280522 16 6 0.000443070 0.000096012 -0.000089686 17 6 0.000040226 -0.000040464 -0.000024739 18 8 -0.000114522 -0.000084439 -0.000106749 19 6 -0.000258169 -0.000097323 -0.000175651 20 8 0.000207994 0.000156848 0.000152360 21 8 -0.000040423 -0.000000652 -0.000024711 22 1 -0.000818144 -0.000618552 -0.000095232 23 1 -0.000014342 0.000150528 -0.000148935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818144 RMS 0.000233791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000911085 RMS 0.000239185 Search for a saddle point. Step number 59 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Eigenvalues --- -0.59082 0.00129 0.00807 0.01119 0.01294 Eigenvalues --- 0.01519 0.01599 0.02159 0.02627 0.02876 Eigenvalues --- 0.03100 0.03551 0.03955 0.04475 0.04751 Eigenvalues --- 0.05396 0.05775 0.05935 0.06808 0.07276 Eigenvalues --- 0.07647 0.08466 0.09127 0.09502 0.09744 Eigenvalues --- 0.10132 0.11079 0.11530 0.12453 0.12888 Eigenvalues --- 0.15716 0.16506 0.19795 0.21027 0.21803 Eigenvalues --- 0.24393 0.26442 0.28316 0.28868 0.30677 Eigenvalues --- 0.32083 0.32736 0.32895 0.33167 0.34746 Eigenvalues --- 0.35085 0.35423 0.35849 0.36325 0.36555 Eigenvalues --- 0.38251 0.40169 0.42097 0.46391 0.51437 Eigenvalues --- 0.56216 0.72866 0.76215 0.89152 1.18850 Eigenvalues --- 1.21101 1.23218 2.897091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58532 0.31651 -0.26257 -0.21673 -0.18214 R1 D24 D26 D21 A29 1 0.17741 0.16801 0.14519 -0.14445 0.14350 RFO step: Lambda0=1.989797873D-07 Lambda=-9.82276502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00592123 RMS(Int)= 0.00001732 Iteration 2 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64002 0.00008 0.00000 -0.00026 -0.00025 2.63977 R2 2.63353 0.00000 0.00000 0.00004 0.00004 2.63357 R3 2.07982 0.00000 0.00000 0.00005 0.00005 2.07987 R4 2.63304 -0.00011 0.00000 0.00025 0.00025 2.63329 R5 2.07978 0.00001 0.00000 -0.00001 -0.00001 2.07977 R6 2.81642 0.00034 0.00000 -0.00007 -0.00008 2.81634 R7 2.08325 -0.00003 0.00000 0.00008 0.00008 2.08332 R8 4.51297 0.00020 0.00000 0.00351 0.00351 4.51648 R9 2.87845 -0.00016 0.00000 0.00021 0.00021 2.87866 R10 2.12081 0.00005 0.00000 0.00020 0.00020 2.12101 R11 2.12818 -0.00001 0.00000 -0.00010 -0.00010 2.12808 R12 2.81624 0.00019 0.00000 -0.00035 -0.00036 2.81588 R13 2.12816 0.00000 0.00000 0.00012 0.00012 2.12828 R14 2.12147 -0.00019 0.00000 -0.00091 -0.00091 2.12056 R15 2.08335 -0.00001 0.00000 -0.00012 -0.00012 2.08323 R16 2.66183 0.00028 0.00000 -0.00010 -0.00010 2.66173 R17 2.81407 0.00005 0.00000 0.00037 0.00037 2.81445 R18 2.06339 0.00073 0.00000 0.00170 0.00170 2.06508 R19 2.81429 0.00002 0.00000 -0.00016 -0.00016 2.81413 R20 2.06520 0.00007 0.00000 -0.00002 -0.00002 2.06518 R21 2.66259 -0.00012 0.00000 0.00002 0.00002 2.66261 R22 2.30655 0.00002 0.00000 0.00004 0.00004 2.30659 R23 2.66256 -0.00003 0.00000 -0.00009 -0.00009 2.66248 R24 2.30652 -0.00001 0.00000 -0.00001 -0.00001 2.30651 A1 2.06292 0.00025 0.00000 -0.00008 -0.00009 2.06284 A2 2.10038 -0.00012 0.00000 0.00003 0.00003 2.10042 A3 2.10701 -0.00011 0.00000 -0.00005 -0.00005 2.10696 A4 2.06303 -0.00004 0.00000 -0.00009 -0.00009 2.06294 A5 2.09960 0.00018 0.00000 0.00055 0.00055 2.10015 A6 2.10834 -0.00013 0.00000 -0.00039 -0.00038 2.10795 A7 2.09324 -0.00031 0.00000 0.00121 0.00121 2.09445 A8 2.09468 0.00029 0.00000 -0.00073 -0.00073 2.09395 A9 2.16114 -0.00045 0.00000 -0.00083 -0.00084 2.16030 A10 2.02821 -0.00006 0.00000 0.00015 0.00016 2.02836 A11 1.44855 0.00086 0.00000 0.00169 0.00169 1.45024 A12 1.42161 -0.00022 0.00000 -0.00247 -0.00247 1.41913 A13 1.98190 0.00031 0.00000 -0.00017 -0.00018 1.98172 A14 1.92250 -0.00007 0.00000 -0.00011 -0.00011 1.92239 A15 1.87516 -0.00017 0.00000 0.00009 0.00009 1.87525 A16 1.91860 -0.00006 0.00000 -0.00002 -0.00001 1.91859 A17 1.90270 -0.00005 0.00000 0.00049 0.00050 1.90320 A18 1.85830 0.00002 0.00000 -0.00028 -0.00028 1.85802 A19 1.98166 -0.00013 0.00000 -0.00006 -0.00007 1.98158 A20 1.90222 0.00010 0.00000 -0.00037 -0.00037 1.90186 A21 1.92045 -0.00008 0.00000 0.00134 0.00134 1.92179 A22 1.87547 0.00010 0.00000 -0.00040 -0.00039 1.87508 A23 1.92066 0.00010 0.00000 -0.00063 -0.00062 1.92004 A24 1.85871 -0.00009 0.00000 0.00008 0.00008 1.85878 A25 2.09370 -0.00022 0.00000 -0.00165 -0.00166 2.09204 A26 2.09433 0.00003 0.00000 0.00014 0.00015 2.09448 A27 2.02913 0.00011 0.00000 0.00102 0.00102 2.03015 A28 1.86765 -0.00023 0.00000 -0.00032 -0.00032 1.86733 A29 2.20411 0.00073 0.00000 0.00086 0.00086 2.20497 A30 2.10350 -0.00051 0.00000 -0.00256 -0.00256 2.10093 A31 1.86729 0.00006 0.00000 0.00024 0.00023 1.86752 A32 2.19944 0.00016 0.00000 0.00092 0.00092 2.20036 A33 2.10514 -0.00028 0.00000 -0.00042 -0.00042 2.10472 A34 1.90273 0.00003 0.00000 0.00005 0.00005 1.90278 A35 2.35210 -0.00003 0.00000 -0.00013 -0.00013 2.35197 A36 2.02833 0.00001 0.00000 0.00008 0.00008 2.02841 A37 1.88437 -0.00003 0.00000 -0.00014 -0.00014 1.88423 A38 1.90260 0.00017 0.00000 0.00020 0.00020 1.90280 A39 2.35199 -0.00008 0.00000 -0.00006 -0.00006 2.35192 A40 2.02850 -0.00009 0.00000 -0.00013 -0.00013 2.02837 A41 1.13074 -0.00056 0.00000 -0.00289 -0.00289 1.12785 D1 0.00313 0.00015 0.00000 0.00036 0.00036 0.00349 D2 2.97877 0.00016 0.00000 0.00082 0.00082 2.97958 D3 -2.96804 -0.00002 0.00000 0.00106 0.00105 -2.96698 D4 0.00759 0.00000 0.00000 0.00151 0.00151 0.00911 D5 0.58603 0.00008 0.00000 0.00332 0.00332 0.58935 D6 -2.95202 -0.00013 0.00000 0.00215 0.00214 -2.94988 D7 -2.72666 0.00024 0.00000 0.00263 0.00263 -2.72403 D8 0.01848 0.00003 0.00000 0.00146 0.00145 0.01993 D9 -0.58987 -0.00009 0.00000 0.00176 0.00176 -0.58810 D10 2.95136 0.00014 0.00000 -0.00010 -0.00009 2.95127 D11 1.19910 0.00054 0.00000 0.00452 0.00452 1.20362 D12 2.71855 -0.00014 0.00000 0.00121 0.00121 2.71976 D13 -0.02340 0.00009 0.00000 -0.00065 -0.00065 -0.02405 D14 -1.77567 0.00049 0.00000 0.00397 0.00397 -1.77170 D15 0.56193 -0.00001 0.00000 -0.00794 -0.00794 0.55400 D16 2.72233 0.00009 0.00000 -0.00817 -0.00817 2.71416 D17 -1.54350 -0.00003 0.00000 -0.00851 -0.00851 -1.55201 D18 -2.96460 -0.00015 0.00000 -0.00636 -0.00636 -2.97095 D19 -0.80420 -0.00005 0.00000 -0.00659 -0.00659 -0.81079 D20 1.21316 -0.00016 0.00000 -0.00693 -0.00693 1.20623 D21 -1.62320 0.00007 0.00000 -0.00831 -0.00831 -1.63151 D22 0.53720 0.00017 0.00000 -0.00854 -0.00854 0.52866 D23 2.55456 0.00005 0.00000 -0.00888 -0.00888 2.54568 D24 -0.11633 0.00080 0.00000 -0.00775 -0.00775 -0.12408 D25 2.00466 0.00091 0.00000 -0.00528 -0.00528 1.99938 D26 -2.22023 0.00069 0.00000 -0.00498 -0.00498 -2.22521 D27 0.00147 0.00016 0.00000 0.01109 0.01109 0.01256 D28 -2.08827 0.00005 0.00000 0.01189 0.01189 -2.07637 D29 2.16283 0.00014 0.00000 0.01126 0.01125 2.17408 D30 -2.16104 0.00007 0.00000 0.01137 0.01137 -2.14967 D31 2.03240 -0.00004 0.00000 0.01217 0.01218 2.04458 D32 0.00031 0.00005 0.00000 0.01154 0.01154 0.01184 D33 2.09131 0.00011 0.00000 0.01144 0.01143 2.10275 D34 0.00157 0.00000 0.00000 0.01224 0.01224 0.01381 D35 -2.03052 0.00008 0.00000 0.01160 0.01160 -2.01892 D36 -0.56288 -0.00015 0.00000 -0.00941 -0.00941 -0.57229 D37 2.96087 0.00006 0.00000 -0.00811 -0.00812 2.95276 D38 1.54202 -0.00004 0.00000 -0.01019 -0.01019 1.53183 D39 -1.21742 0.00018 0.00000 -0.00889 -0.00890 -1.22631 D40 -2.72411 -0.00003 0.00000 -0.01064 -0.01064 -2.73475 D41 0.79964 0.00019 0.00000 -0.00935 -0.00935 0.79029 D42 -0.00339 0.00010 0.00000 0.00316 0.00315 -0.00024 D43 2.64429 -0.00010 0.00000 0.00451 0.00451 2.64879 D44 -2.65736 0.00032 0.00000 0.00819 0.00819 -2.64917 D45 -0.00969 0.00013 0.00000 0.00954 0.00954 -0.00015 D46 0.01223 -0.00012 0.00000 -0.00338 -0.00338 0.00885 D47 -3.11261 -0.00026 0.00000 -0.00431 -0.00431 -3.11693 D48 2.69999 0.00007 0.00000 -0.00696 -0.00696 2.69304 D49 -0.42485 -0.00007 0.00000 -0.00789 -0.00789 -0.43274 D50 -1.92894 -0.00021 0.00000 -0.00176 -0.00176 -1.93070 D51 1.75961 -0.00009 0.00000 0.00315 0.00315 1.76277 D52 -0.00649 -0.00004 0.00000 -0.00195 -0.00195 -0.00845 D53 3.12765 -0.00006 0.00000 -0.00264 -0.00264 3.12501 D54 -2.68629 0.00000 0.00000 -0.00366 -0.00366 -2.68995 D55 0.44785 -0.00002 0.00000 -0.00434 -0.00434 0.44351 D56 0.01416 -0.00004 0.00000 -0.00018 -0.00018 0.01399 D57 -3.12153 -0.00002 0.00000 0.00037 0.00037 -3.12117 D58 -0.01628 0.00010 0.00000 0.00215 0.00215 -0.01413 D59 3.11205 0.00021 0.00000 0.00288 0.00288 3.11493 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.025329 0.001800 NO RMS Displacement 0.005925 0.001200 NO Predicted change in Energy=-4.835179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985403 0.656219 -1.130475 2 6 0 1.383449 -0.518120 -0.487177 3 6 0 0.415057 -1.261652 0.184506 4 6 0 -0.720537 -0.570613 0.858316 5 6 0 -1.147944 0.716221 0.164133 6 6 0 -0.357622 1.021907 -1.061571 7 1 0 1.677583 1.182741 -1.805029 8 1 0 2.395447 -0.921596 -0.643094 9 1 0 0.652177 -2.275535 0.546728 10 1 0 -1.597101 -1.265733 0.948880 11 1 0 -0.394000 -0.330394 1.908954 12 1 0 -1.013345 1.578382 0.876156 13 1 0 -2.241507 0.675748 -0.084263 14 1 0 -0.741296 1.834143 -1.700597 15 6 0 -0.729792 -1.822280 -1.559792 16 6 0 -1.143881 -0.636172 -2.196676 17 6 0 -0.327941 -0.499088 -3.434857 18 8 0 0.564058 -1.586468 -3.519744 19 6 0 0.342029 -2.418546 -2.404661 20 8 0 1.021591 -3.430561 -2.343226 21 8 0 -0.278539 0.311356 -4.346226 22 1 0 -1.340208 -2.456671 -0.912381 23 1 0 -2.136606 -0.183833 -2.131877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396906 0.000000 3 C 2.394305 1.393477 0.000000 4 C 2.893205 2.497972 1.490345 0.000000 5 C 2.496152 2.890632 2.520986 1.523322 0.000000 6 C 1.393625 2.394356 2.713739 2.520673 1.490102 7 H 1.100619 2.171676 3.395184 3.989817 3.475463 8 H 2.171467 1.100565 2.173132 3.476604 3.986186 9 H 3.394000 2.166155 1.102448 2.210925 3.512467 10 H 3.832355 3.391881 2.152455 1.122389 2.178466 11 H 3.480558 2.989316 2.120268 1.126132 2.169847 12 H 2.978581 3.463902 3.253383 2.168924 1.126239 13 H 3.392328 3.837703 3.298952 2.180647 1.122150 14 H 2.166571 3.394123 3.804564 3.511597 2.211861 15 C 3.044530 2.705017 2.160453 2.722866 3.096895 16 C 2.709411 3.053477 2.914025 3.084881 2.720736 17 C 2.893057 3.408523 3.772709 4.311679 3.886143 18 O 3.303905 3.318016 3.721448 4.674351 4.669505 19 C 3.389935 2.893599 2.836815 3.897553 4.318042 20 O 4.263080 3.472487 3.385480 4.632945 5.309382 21 O 3.472396 4.282814 4.845922 5.297215 4.611195 22 H 3.891801 3.370027 2.390018 2.660183 3.356054 23 H 3.384587 3.899689 3.610860 3.331081 2.656918 6 7 8 9 10 6 C 0.000000 7 H 2.172707 0.000000 8 H 3.395838 2.508716 0.000000 9 H 3.805187 4.306030 2.507552 0.000000 10 H 3.288088 4.929766 4.311989 2.498135 0.000000 11 H 3.264056 4.513835 3.826680 2.594941 1.801126 12 H 2.120005 3.819212 4.491979 4.211314 2.904316 13 H 2.150344 4.310145 4.936106 4.181104 2.291723 14 H 1.102400 2.507231 4.307153 4.886890 4.166697 15 C 2.911381 3.858205 3.379155 2.559825 2.712084 16 C 2.157752 3.379718 3.875814 3.666007 3.239796 17 C 2.819006 3.083345 3.922920 4.468715 4.627705 18 O 3.700774 3.442195 3.474358 4.125382 4.974141 19 C 3.759005 3.887484 3.092007 2.971084 4.041711 20 O 4.834185 4.690686 3.327587 3.134068 4.730960 21 O 3.361561 3.323162 4.731127 5.612418 5.680137 22 H 3.617768 4.811362 4.047727 2.476168 2.224549 23 H 2.400864 4.064775 4.827036 4.396300 3.309477 11 12 13 14 15 11 H 0.000000 12 H 2.256919 0.000000 13 H 2.898020 1.801537 0.000000 14 H 4.223114 2.603667 2.490993 0.000000 15 C 3.790868 4.192701 3.271484 3.659151 0.000000 16 C 4.184736 3.789932 2.718125 2.551593 1.408526 17 C 5.346881 4.834303 4.033417 2.936407 2.329848 18 O 5.653880 5.641667 4.979091 4.088255 2.360311 19 C 4.848648 5.345673 4.651188 4.444622 1.489341 20 O 5.449400 6.292447 5.710735 5.589083 2.503533 21 O 6.289074 5.423888 4.706416 3.087455 3.538397 22 H 3.657362 4.425760 3.363059 4.403529 1.092795 23 H 4.403007 3.662701 2.223197 2.491008 2.234036 16 17 18 19 20 16 C 0.000000 17 C 1.489175 0.000000 18 O 2.360218 1.408994 0.000000 19 C 2.329816 2.279140 1.408922 0.000000 20 O 3.538271 3.406821 2.234773 1.220555 0.000000 21 O 2.503436 1.220596 2.234900 3.406926 4.438952 22 H 2.236555 3.349582 3.343924 2.249060 2.928118 23 H 1.092846 2.251313 3.344719 3.348430 4.534327 21 22 23 21 O 0.000000 22 H 4.536564 0.000000 23 H 2.932741 2.699485 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 -0.842038 0.684066 1.443010 2 6 0 -0.853490 -0.712760 1.433334 3 6 0 -1.310972 -1.359552 0.286971 4 6 0 -2.400378 -0.750721 -0.527675 5 6 0 -2.395854 0.772474 -0.508558 6 6 0 -1.292785 1.354051 0.307168 7 1 0 -0.339729 1.230389 2.255770 8 1 0 -0.367631 -1.278140 2.242983 9 1 0 -1.167492 -2.446725 0.173575 10 1 0 -2.344235 -1.120171 -1.586029 11 1 0 -3.379562 -1.120529 -0.112206 12 1 0 -3.367507 1.135967 -0.070177 13 1 0 -2.349975 1.171353 -1.556418 14 1 0 -1.131007 2.439914 0.207079 15 6 0 0.276413 -0.705250 -1.024385 16 6 0 0.274402 0.703274 -1.025614 17 6 0 1.463683 1.141076 -0.243578 18 8 0 2.151482 0.002935 0.222073 19 6 0 1.467324 -1.138061 -0.241735 20 8 0 1.955836 -2.216879 0.053667 21 8 0 1.945035 2.222060 0.055805 22 1 0 -0.142167 -1.354020 -1.797747 23 1 0 -0.147345 1.345454 -1.802818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573484 0.8589720 0.6516503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7057262189 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514866443019E-01 A.U. after 13 cycles Convg = 0.4177D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063470 -0.000196793 -0.000023305 2 6 -0.000006316 0.000464817 0.000044124 3 6 -0.000190933 -0.000363397 -0.000521840 4 6 -0.000101635 0.000462340 0.000113482 5 6 0.000300037 0.000252970 0.000610993 6 6 -0.000286347 -0.000405113 -0.000716443 7 1 0.000041664 0.000092078 0.000124883 8 1 -0.000060014 -0.000144773 -0.000080188 9 1 0.000105103 0.000077596 0.000045160 10 1 0.000050696 -0.000054007 0.000020903 11 1 -0.000058588 -0.000006552 0.000021473 12 1 -0.000161671 0.000053728 -0.000033941 13 1 -0.000135949 -0.000176449 0.000252093 14 1 0.000160809 0.000239618 0.000177097 15 6 0.000663614 -0.000610459 0.000664756 16 6 0.000351419 0.000506646 -0.000040684 17 6 0.000058534 -0.000027837 -0.000054387 18 8 -0.000113261 -0.000027370 -0.000072136 19 6 -0.000241639 -0.000127681 -0.000215808 20 8 0.000176959 0.000106903 0.000138889 21 8 -0.000014308 -0.000008597 0.000011218 22 1 -0.000509833 -0.000117231 -0.000303791 23 1 -0.000091811 0.000009563 -0.000162546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716443 RMS 0.000264217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001135932 RMS 0.000217737 Search for a saddle point. Step number 60 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Eigenvalues --- -0.59092 0.00167 0.00848 0.01108 0.01228 Eigenvalues --- 0.01422 0.01660 0.02032 0.02620 0.02850 Eigenvalues --- 0.03278 0.03564 0.03944 0.04554 0.04734 Eigenvalues --- 0.05396 0.05782 0.05942 0.06803 0.07287 Eigenvalues --- 0.07652 0.08515 0.09135 0.09491 0.09742 Eigenvalues --- 0.10181 0.11025 0.11513 0.12450 0.12886 Eigenvalues --- 0.15636 0.16490 0.19759 0.21035 0.21805 Eigenvalues --- 0.24416 0.26364 0.28313 0.28808 0.30680 Eigenvalues --- 0.32088 0.32735 0.32906 0.33184 0.34749 Eigenvalues --- 0.35082 0.35430 0.35834 0.36320 0.36543 Eigenvalues --- 0.38262 0.40127 0.42151 0.46371 0.51285 Eigenvalues --- 0.56201 0.72864 0.76197 0.89135 1.18886 Eigenvalues --- 1.21101 1.23230 2.845881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58622 0.31926 -0.26274 -0.21634 -0.18235 R1 D24 D26 A29 D21 1 0.17748 0.16702 0.14366 0.14303 -0.14017 RFO step: Lambda0=5.425070604D-07 Lambda=-7.19831334D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213238 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 -0.00002 0.00000 0.00020 0.00020 2.63997 R2 2.63357 0.00021 0.00000 -0.00022 -0.00022 2.63334 R3 2.07987 -0.00001 0.00000 -0.00003 -0.00003 2.07984 R4 2.63329 0.00004 0.00000 -0.00004 -0.00005 2.63325 R5 2.07977 0.00001 0.00000 0.00001 0.00001 2.07977 R6 2.81634 0.00036 0.00000 0.00011 0.00011 2.81645 R7 2.08332 -0.00003 0.00000 -0.00005 -0.00005 2.08327 R8 4.51648 -0.00004 0.00000 0.00365 0.00365 4.52013 R9 2.87866 -0.00027 0.00000 -0.00024 -0.00024 2.87842 R10 2.12101 0.00000 0.00000 -0.00021 -0.00021 2.12080 R11 2.12808 0.00000 0.00000 0.00012 0.00012 2.12820 R12 2.81588 0.00041 0.00000 0.00011 0.00011 2.81599 R13 2.12828 0.00000 0.00000 0.00005 0.00005 2.12833 R14 2.12056 0.00008 0.00000 0.00038 0.00038 2.12094 R15 2.08323 0.00002 0.00000 -0.00007 -0.00007 2.08317 R16 2.66173 0.00049 0.00000 -0.00010 -0.00010 2.66163 R17 2.81445 0.00005 0.00000 0.00023 0.00023 2.81467 R18 2.06508 0.00018 0.00000 -0.00071 -0.00071 2.06437 R19 2.81413 0.00002 0.00000 -0.00019 -0.00019 2.81395 R20 2.06518 0.00008 0.00000 -0.00013 -0.00013 2.06505 R21 2.66261 -0.00008 0.00000 0.00011 0.00011 2.66272 R22 2.30659 -0.00001 0.00000 -0.00002 -0.00002 2.30657 R23 2.66248 0.00001 0.00000 0.00001 0.00001 2.66249 R24 2.30651 0.00002 0.00000 0.00000 0.00000 2.30652 A1 2.06284 0.00012 0.00000 -0.00029 -0.00029 2.06255 A2 2.10042 -0.00006 0.00000 0.00008 0.00008 2.10050 A3 2.10696 -0.00004 0.00000 0.00027 0.00027 2.10723 A4 2.06294 0.00001 0.00000 0.00022 0.00021 2.06316 A5 2.10015 0.00011 0.00000 -0.00007 -0.00007 2.10007 A6 2.10795 -0.00012 0.00000 -0.00003 -0.00003 2.10792 A7 2.09445 -0.00026 0.00000 -0.00104 -0.00104 2.09341 A8 2.09395 0.00025 0.00000 0.00049 0.00049 2.09444 A9 2.16030 -0.00042 0.00000 0.00103 0.00103 2.16134 A10 2.02836 -0.00007 0.00000 0.00018 0.00018 2.02855 A11 1.45024 0.00072 0.00000 0.00045 0.00045 1.45069 A12 1.41913 -0.00011 0.00000 -0.00047 -0.00047 1.41867 A13 1.98172 0.00030 0.00000 -0.00002 -0.00002 1.98169 A14 1.92239 -0.00008 0.00000 -0.00018 -0.00018 1.92221 A15 1.87525 -0.00012 0.00000 -0.00013 -0.00012 1.87513 A16 1.91859 -0.00008 0.00000 0.00103 0.00103 1.91962 A17 1.90320 -0.00006 0.00000 -0.00083 -0.00083 1.90236 A18 1.85802 0.00002 0.00000 0.00009 0.00009 1.85811 A19 1.98158 -0.00016 0.00000 0.00006 0.00006 1.98164 A20 1.90186 0.00013 0.00000 -0.00008 -0.00008 1.90177 A21 1.92179 -0.00020 0.00000 -0.00089 -0.00089 1.92090 A22 1.87508 0.00010 0.00000 -0.00108 -0.00108 1.87400 A23 1.92004 0.00021 0.00000 0.00197 0.00197 1.92201 A24 1.85878 -0.00007 0.00000 -0.00001 -0.00001 1.85878 A25 2.09204 -0.00015 0.00000 0.00022 0.00022 2.09226 A26 2.09448 0.00003 0.00000 0.00078 0.00078 2.09526 A27 2.03015 0.00004 0.00000 -0.00064 -0.00064 2.02951 A28 1.86733 -0.00020 0.00000 -0.00012 -0.00012 1.86721 A29 2.20497 0.00053 0.00000 -0.00086 -0.00086 2.20412 A30 2.10093 -0.00032 0.00000 0.00069 0.00069 2.10162 A31 1.86752 0.00001 0.00000 0.00026 0.00026 1.86778 A32 2.20036 0.00008 0.00000 0.00011 0.00011 2.20047 A33 2.10472 -0.00016 0.00000 0.00072 0.00072 2.10544 A34 1.90278 0.00002 0.00000 -0.00015 -0.00015 1.90263 A35 2.35197 -0.00002 0.00000 0.00014 0.00014 2.35211 A36 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A37 1.88423 0.00005 0.00000 0.00013 0.00013 1.88436 A38 1.90280 0.00011 0.00000 -0.00007 -0.00007 1.90273 A39 2.35192 -0.00007 0.00000 -0.00009 -0.00010 2.35183 A40 2.02837 -0.00004 0.00000 0.00020 0.00020 2.02856 A41 1.12785 -0.00114 0.00000 -0.00141 -0.00141 1.12644 D1 0.00349 0.00014 0.00000 0.00101 0.00101 0.00450 D2 2.97958 0.00012 0.00000 0.00175 0.00175 2.98133 D3 -2.96698 -0.00001 0.00000 0.00057 0.00057 -2.96641 D4 0.00911 -0.00004 0.00000 0.00132 0.00132 0.01042 D5 0.58935 0.00008 0.00000 -0.00062 -0.00062 0.58873 D6 -2.94988 -0.00014 0.00000 0.00026 0.00026 -2.94961 D7 -2.72403 0.00024 0.00000 -0.00020 -0.00020 -2.72423 D8 0.01993 0.00001 0.00000 0.00068 0.00068 0.02061 D9 -0.58810 -0.00013 0.00000 -0.00223 -0.00223 -0.59034 D10 2.95127 0.00010 0.00000 -0.00122 -0.00122 2.95005 D11 1.20362 0.00036 0.00000 -0.00168 -0.00168 1.20193 D12 2.71976 -0.00012 0.00000 -0.00298 -0.00297 2.71679 D13 -0.02405 0.00011 0.00000 -0.00196 -0.00196 -0.02601 D14 -1.77170 0.00037 0.00000 -0.00242 -0.00242 -1.77413 D15 0.55400 0.00004 0.00000 0.00313 0.00313 0.55713 D16 2.71416 0.00009 0.00000 0.00434 0.00433 2.71850 D17 -1.55201 0.00001 0.00000 0.00428 0.00428 -1.54772 D18 -2.97095 -0.00012 0.00000 0.00224 0.00224 -2.96871 D19 -0.81079 -0.00006 0.00000 0.00344 0.00344 -0.80735 D20 1.20623 -0.00014 0.00000 0.00339 0.00339 1.20962 D21 -1.63151 0.00016 0.00000 0.00190 0.00190 -1.62960 D22 0.52866 0.00021 0.00000 0.00310 0.00310 0.53176 D23 2.54568 0.00013 0.00000 0.00305 0.00305 2.54873 D24 -0.12408 0.00066 0.00000 0.00287 0.00287 -0.12121 D25 1.99938 0.00074 0.00000 0.00219 0.00219 2.00157 D26 -2.22521 0.00052 0.00000 0.00237 0.00237 -2.22284 D27 0.01256 0.00012 0.00000 -0.00284 -0.00284 0.00972 D28 -2.07637 0.00001 0.00000 -0.00145 -0.00145 -2.07782 D29 2.17408 0.00013 0.00000 -0.00089 -0.00089 2.17319 D30 -2.14967 0.00006 0.00000 -0.00338 -0.00338 -2.15305 D31 2.04458 -0.00005 0.00000 -0.00199 -0.00199 2.04259 D32 0.01184 0.00008 0.00000 -0.00143 -0.00143 0.01041 D33 2.10275 0.00012 0.00000 -0.00359 -0.00359 2.09915 D34 0.01381 0.00000 0.00000 -0.00221 -0.00221 0.01160 D35 -2.01892 0.00013 0.00000 -0.00165 -0.00165 -2.02057 D36 -0.57229 -0.00016 0.00000 0.00158 0.00158 -0.57070 D37 2.95276 0.00006 0.00000 0.00043 0.00043 2.95318 D38 1.53183 -0.00003 0.00000 0.00077 0.00077 1.53260 D39 -1.22631 0.00019 0.00000 -0.00039 -0.00039 -1.22670 D40 -2.73475 0.00006 0.00000 0.00119 0.00119 -2.73357 D41 0.79029 0.00027 0.00000 0.00003 0.00003 0.79032 D42 -0.00024 0.00006 0.00000 0.00052 0.00052 0.00029 D43 2.64879 -0.00011 0.00000 0.00298 0.00298 2.65177 D44 -2.64917 0.00019 0.00000 0.00085 0.00085 -2.64832 D45 -0.00015 0.00001 0.00000 0.00332 0.00332 0.00317 D46 0.00885 -0.00008 0.00000 -0.00236 -0.00236 0.00649 D47 -3.11693 -0.00022 0.00000 -0.00481 -0.00481 -3.12174 D48 2.69304 0.00009 0.00000 -0.00317 -0.00317 2.68986 D49 -0.43274 -0.00005 0.00000 -0.00563 -0.00563 -0.43836 D50 -1.93070 -0.00004 0.00000 -0.00146 -0.00146 -1.93216 D51 1.76277 0.00002 0.00000 -0.00080 -0.00080 1.76196 D52 -0.00845 -0.00003 0.00000 0.00148 0.00148 -0.00697 D53 3.12501 -0.00005 0.00000 0.00001 0.00001 3.12502 D54 -2.68995 0.00006 0.00000 -0.00062 -0.00063 -2.69057 D55 0.44351 0.00004 0.00000 -0.00209 -0.00209 0.44142 D56 0.01399 -0.00003 0.00000 -0.00296 -0.00296 0.01103 D57 -3.12117 0.00000 0.00000 -0.00180 -0.00180 -3.12296 D58 -0.01413 0.00006 0.00000 0.00328 0.00328 -0.01085 D59 3.11493 0.00017 0.00000 0.00522 0.00522 3.12016 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.007609 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-3.327881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985145 0.657399 -1.129965 2 6 0 1.383017 -0.517558 -0.487462 3 6 0 0.414529 -1.262140 0.182867 4 6 0 -0.719693 -0.570665 0.858664 5 6 0 -1.148241 0.715842 0.164853 6 6 0 -0.357746 1.023005 -1.060439 7 1 0 1.677440 1.184486 -1.803933 8 1 0 2.395474 -0.920217 -0.642534 9 1 0 0.650971 -2.276755 0.543393 10 1 0 -1.595539 -1.266109 0.952245 11 1 0 -0.390483 -0.329035 1.908211 12 1 0 -1.013538 1.578032 0.876861 13 1 0 -2.242346 0.674121 -0.081865 14 1 0 -0.742416 1.835407 -1.698592 15 6 0 -0.731487 -1.822562 -1.560932 16 6 0 -1.144000 -0.636499 -2.198809 17 6 0 -0.326869 -0.500296 -3.436183 18 8 0 0.563159 -1.589392 -3.520723 19 6 0 0.341378 -2.419563 -2.404164 20 8 0 1.023227 -3.429822 -2.339199 21 8 0 -0.275984 0.309747 -4.347814 22 1 0 -1.343800 -2.455789 -0.914812 23 1 0 -2.135721 -0.182183 -2.133640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397010 0.000000 3 C 2.394527 1.393453 0.000000 4 C 2.892968 2.497252 1.490403 0.000000 5 C 2.496258 2.890338 2.520910 1.523196 0.000000 6 C 1.393506 2.394137 2.713688 2.520664 1.490158 7 H 1.100602 2.171804 3.395335 3.989514 3.475661 8 H 2.171518 1.100569 2.173095 3.475637 3.985784 9 H 3.394269 2.166410 1.102419 2.211077 3.512277 10 H 3.833460 3.391885 2.152286 1.122277 2.179034 11 H 3.477919 2.986653 2.120270 1.126194 2.169162 12 H 2.978196 3.463574 3.253856 2.168772 1.126265 13 H 3.393449 3.837690 3.298208 2.180036 1.122353 14 H 2.166912 3.394222 3.804367 3.511304 2.211458 15 C 3.046763 2.706752 2.160616 2.724304 3.097662 16 C 2.711063 3.054288 2.914245 3.087477 2.723186 17 C 2.894871 3.408660 3.771949 4.313348 3.888586 18 O 3.307849 3.319890 3.720989 4.675740 4.671880 19 C 3.392007 2.894198 2.835085 3.897479 4.318515 20 O 4.262520 3.469822 3.380854 4.630214 5.307737 21 O 3.473594 4.282410 4.845070 5.299001 4.614099 22 H 3.893869 3.372670 2.391949 2.662409 3.356064 23 H 3.384090 3.899218 3.610580 3.333157 2.657938 6 7 8 9 10 6 C 0.000000 7 H 2.172750 0.000000 8 H 3.395729 2.508824 0.000000 9 H 3.805024 4.306248 2.507970 0.000000 10 H 3.289843 4.930956 4.311746 2.497073 0.000000 11 H 3.262203 4.510772 3.823265 2.596337 1.801150 12 H 2.119257 3.818756 4.491232 4.212027 2.904057 13 H 2.151986 4.311695 4.936156 4.179701 2.291775 14 H 1.102365 2.508087 4.307561 4.886502 4.168232 15 C 2.913319 3.860612 3.381652 2.558450 2.715195 16 C 2.160563 3.381189 3.876902 3.664975 3.244909 17 C 2.822332 3.085448 3.923259 4.466431 4.631878 18 O 3.704818 3.447229 3.476945 4.122769 4.977141 19 C 3.761069 3.890310 3.093653 2.967210 4.043215 20 O 4.834251 4.691092 3.325636 3.126896 4.730031 21 O 3.364856 3.324510 4.730602 5.610093 5.684643 22 H 3.618773 4.813526 4.051456 2.477403 2.228141 23 H 2.401131 4.064073 4.826989 4.395383 3.315023 11 12 13 14 15 11 H 0.000000 12 H 2.255834 0.000000 13 H 2.897606 1.801716 0.000000 14 H 4.221101 2.602443 2.492425 0.000000 15 C 3.792343 4.193617 3.271660 3.660575 0.000000 16 C 4.186877 3.792218 2.721312 2.553782 1.408475 17 C 5.347516 4.836663 4.037296 2.940648 2.329950 18 O 5.654313 5.644226 4.981977 4.093157 2.360352 19 C 4.847938 5.346184 4.651837 4.447158 1.489460 20 O 5.445544 6.290473 5.709805 5.590215 2.503598 21 O 6.289595 5.426763 4.711440 3.092503 3.538493 22 H 3.660787 4.426159 3.361179 4.403446 1.092417 23 H 4.404995 3.663437 2.225850 2.490228 2.233990 16 17 18 19 20 16 C 0.000000 17 C 1.489076 0.000000 18 O 2.360054 1.409051 0.000000 19 C 2.329772 2.279299 1.408927 0.000000 20 O 3.538253 3.407088 2.234915 1.220558 0.000000 21 O 2.503408 1.220586 2.234942 3.407058 4.439240 22 H 2.235707 3.348942 3.343338 2.249290 2.929237 23 H 1.092776 2.251613 3.344875 3.348891 4.535236 21 22 23 21 O 0.000000 22 H 4.535849 0.000000 23 H 2.933119 2.698512 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 -0.843410 0.685645 1.442867 2 6 0 -0.853916 -0.711292 1.433244 3 6 0 -1.309643 -1.358697 0.286556 4 6 0 -2.400679 -0.751069 -0.526911 5 6 0 -2.396562 0.772021 -0.509455 6 6 0 -1.294538 1.354873 0.306876 7 1 0 -0.341931 1.232409 2.255821 8 1 0 -0.369153 -1.276239 2.243856 9 1 0 -1.164445 -2.445554 0.172594 10 1 0 -2.346848 -1.122708 -1.584499 11 1 0 -3.379053 -1.119851 -0.108462 12 1 0 -3.368245 1.135649 -0.071185 13 1 0 -2.351643 1.168913 -1.558329 14 1 0 -1.133780 2.440741 0.205600 15 6 0 0.277140 -0.704514 -1.025855 16 6 0 0.276300 0.703960 -1.026095 17 6 0 1.465355 1.140564 -0.243232 18 8 0 2.153175 0.001553 0.220428 19 6 0 1.467005 -1.138733 -0.242167 20 8 0 1.952015 -2.218244 0.056468 21 8 0 1.947329 2.220994 0.057106 22 1 0 -0.141023 -1.351415 -1.800473 23 1 0 -0.146349 1.347091 -1.801923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571649 0.8585964 0.6514572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6617619677 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514906639200E-01 A.U. after 12 cycles Convg = 0.6562D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270221 -0.000098303 -0.000014582 2 6 0.000022999 0.000212620 0.000111287 3 6 -0.000038676 -0.000161908 -0.000330386 4 6 0.000009412 0.000347074 0.000127138 5 6 0.000220100 0.000204549 0.000534157 6 6 -0.000259837 -0.000331383 -0.000638039 7 1 0.000033436 0.000083338 0.000116990 8 1 -0.000081148 -0.000180405 -0.000150797 9 1 0.000142023 0.000088751 0.000061194 10 1 -0.000026406 -0.000026195 -0.000020367 11 1 -0.000052708 -0.000084520 0.000029845 12 1 -0.000211887 0.000058380 -0.000002755 13 1 0.000062717 -0.000095674 0.000104776 14 1 0.000205705 0.000214183 0.000125256 15 6 0.000642409 -0.000214567 0.000155273 16 6 0.000383120 0.000274407 0.000116633 17 6 -0.000055121 -0.000128275 -0.000060820 18 8 -0.000023266 0.000006383 0.000001034 19 6 -0.000189220 -0.000049540 -0.000136194 20 8 0.000084984 0.000083670 0.000054582 21 8 0.000012387 0.000001337 0.000028167 22 1 -0.000525577 -0.000244794 -0.000030603 23 1 -0.000085226 0.000040873 -0.000181788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642409 RMS 0.000204132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000922854 RMS 0.000180789 Search for a saddle point. Step number 61 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Eigenvalues --- -0.59097 0.00120 0.00831 0.01001 0.01206 Eigenvalues --- 0.01379 0.01610 0.01988 0.02639 0.02860 Eigenvalues --- 0.03303 0.03656 0.04029 0.04644 0.04745 Eigenvalues --- 0.05418 0.05791 0.05957 0.06811 0.07298 Eigenvalues --- 0.07660 0.08606 0.09146 0.09487 0.09749 Eigenvalues --- 0.10263 0.11018 0.11507 0.12450 0.12888 Eigenvalues --- 0.15602 0.16491 0.19771 0.21050 0.21813 Eigenvalues --- 0.24440 0.26346 0.28316 0.28802 0.30693 Eigenvalues --- 0.32097 0.32740 0.32920 0.33202 0.34753 Eigenvalues --- 0.35088 0.35439 0.35829 0.36321 0.36551 Eigenvalues --- 0.38294 0.40119 0.42220 0.46370 0.51222 Eigenvalues --- 0.56204 0.72874 0.76192 0.89149 1.18957 Eigenvalues --- 1.21101 1.23261 2.820721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58791 0.31759 -0.26279 -0.21596 -0.18273 R1 D24 A29 D21 D26 1 0.17756 0.16225 0.14451 -0.14108 0.13942 RFO step: Lambda0=1.240313039D-07 Lambda=-6.10861130D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466239 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63997 0.00011 0.00000 0.00034 0.00034 2.64030 R2 2.63334 -0.00001 0.00000 -0.00067 -0.00067 2.63268 R3 2.07984 -0.00001 0.00000 0.00007 0.00007 2.07991 R4 2.63325 -0.00012 0.00000 -0.00011 -0.00011 2.63314 R5 2.07977 0.00001 0.00000 -0.00004 -0.00004 2.07973 R6 2.81645 0.00030 0.00000 -0.00015 -0.00015 2.81630 R7 2.08327 -0.00003 0.00000 -0.00006 -0.00006 2.08321 R8 4.52013 -0.00004 0.00000 0.00180 0.00180 4.52192 R9 2.87842 -0.00012 0.00000 0.00026 0.00026 2.87868 R10 2.12080 0.00004 0.00000 0.00000 0.00000 2.12080 R11 2.12820 -0.00001 0.00000 0.00006 0.00006 2.12826 R12 2.81599 0.00028 0.00000 0.00006 0.00006 2.81605 R13 2.12833 0.00002 0.00000 0.00009 0.00009 2.12842 R14 2.12094 -0.00008 0.00000 -0.00047 -0.00047 2.12047 R15 2.08317 0.00001 0.00000 0.00000 0.00000 2.08317 R16 2.66163 0.00023 0.00000 -0.00032 -0.00032 2.66131 R17 2.81467 0.00001 0.00000 0.00005 0.00005 2.81472 R18 2.06437 0.00045 0.00000 0.00063 0.00063 2.06500 R19 2.81395 -0.00002 0.00000 -0.00018 -0.00018 2.81377 R20 2.06505 0.00008 0.00000 0.00024 0.00024 2.06528 R21 2.66272 -0.00011 0.00000 -0.00004 -0.00004 2.66268 R22 2.30657 -0.00002 0.00000 -0.00001 -0.00001 2.30656 R23 2.66249 -0.00006 0.00000 -0.00014 -0.00014 2.66235 R24 2.30652 -0.00002 0.00000 -0.00001 -0.00001 2.30651 A1 2.06255 0.00021 0.00000 0.00084 0.00084 2.06339 A2 2.10050 -0.00010 0.00000 -0.00052 -0.00052 2.09998 A3 2.10723 -0.00009 0.00000 -0.00038 -0.00038 2.10685 A4 2.06316 -0.00006 0.00000 -0.00066 -0.00066 2.06250 A5 2.10007 0.00013 0.00000 0.00079 0.00079 2.10087 A6 2.10792 -0.00007 0.00000 -0.00014 -0.00014 2.10778 A7 2.09341 -0.00017 0.00000 -0.00074 -0.00075 2.09266 A8 2.09444 0.00018 0.00000 -0.00026 -0.00026 2.09419 A9 2.16134 -0.00042 0.00000 -0.00012 -0.00012 2.16122 A10 2.02855 -0.00006 0.00000 0.00069 0.00069 2.02924 A11 1.45069 0.00056 0.00000 0.00080 0.00080 1.45149 A12 1.41867 -0.00005 0.00000 0.00043 0.00043 1.41909 A13 1.98169 0.00022 0.00000 -0.00003 -0.00004 1.98165 A14 1.92221 -0.00003 0.00000 0.00068 0.00068 1.92289 A15 1.87513 -0.00012 0.00000 -0.00114 -0.00113 1.87399 A16 1.91962 -0.00010 0.00000 0.00020 0.00020 1.91982 A17 1.90236 0.00000 0.00000 0.00015 0.00015 1.90251 A18 1.85811 0.00001 0.00000 0.00012 0.00012 1.85823 A19 1.98164 -0.00013 0.00000 0.00014 0.00013 1.98177 A20 1.90177 0.00008 0.00000 -0.00029 -0.00029 1.90149 A21 1.92090 -0.00006 0.00000 0.00104 0.00104 1.92194 A22 1.87400 0.00014 0.00000 0.00094 0.00094 1.87494 A23 1.92201 0.00004 0.00000 -0.00131 -0.00130 1.92071 A24 1.85878 -0.00007 0.00000 -0.00056 -0.00056 1.85821 A25 2.09226 -0.00016 0.00000 0.00097 0.00097 2.09323 A26 2.09526 -0.00003 0.00000 -0.00049 -0.00049 2.09476 A27 2.02951 0.00012 0.00000 0.00062 0.00062 2.03014 A28 1.86721 -0.00015 0.00000 0.00003 0.00003 1.86724 A29 2.20412 0.00046 0.00000 -0.00123 -0.00123 2.20289 A30 2.10162 -0.00030 0.00000 0.00061 0.00061 2.10223 A31 1.86778 0.00001 0.00000 0.00000 0.00000 1.86778 A32 2.20047 0.00012 0.00000 0.00120 0.00120 2.20167 A33 2.10544 -0.00018 0.00000 -0.00109 -0.00109 2.10435 A34 1.90263 0.00004 0.00000 0.00010 0.00010 1.90273 A35 2.35211 -0.00003 0.00000 0.00015 0.00015 2.35226 A36 2.02841 -0.00002 0.00000 -0.00025 -0.00025 2.02816 A37 1.88436 -0.00001 0.00000 -0.00009 -0.00009 1.88427 A38 1.90273 0.00011 0.00000 0.00001 0.00000 1.90273 A39 2.35183 -0.00004 0.00000 0.00018 0.00018 2.35201 A40 2.02856 -0.00007 0.00000 -0.00016 -0.00016 2.02840 A41 1.12644 -0.00092 0.00000 -0.00182 -0.00182 1.12462 D1 0.00450 0.00010 0.00000 -0.00190 -0.00190 0.00260 D2 2.98133 0.00005 0.00000 -0.00197 -0.00197 2.97936 D3 -2.96641 -0.00002 0.00000 -0.00148 -0.00148 -2.96789 D4 0.01042 -0.00007 0.00000 -0.00155 -0.00155 0.00887 D5 0.58873 0.00005 0.00000 -0.00171 -0.00171 0.58702 D6 -2.94961 -0.00011 0.00000 0.00160 0.00159 -2.94802 D7 -2.72423 0.00017 0.00000 -0.00214 -0.00215 -2.72638 D8 0.02061 0.00001 0.00000 0.00116 0.00116 0.02177 D9 -0.59034 -0.00006 0.00000 -0.00090 -0.00090 -0.59124 D10 2.95005 0.00007 0.00000 -0.00016 -0.00016 2.94989 D11 1.20193 0.00029 0.00000 -0.00047 -0.00047 1.20146 D12 2.71679 -0.00003 0.00000 -0.00092 -0.00092 2.71587 D13 -0.02601 0.00010 0.00000 -0.00018 -0.00018 -0.02619 D14 -1.77413 0.00032 0.00000 -0.00049 -0.00049 -1.77462 D15 0.55713 -0.00002 0.00000 0.00746 0.00746 0.56459 D16 2.71850 -0.00001 0.00000 0.00822 0.00822 2.72672 D17 -1.54772 -0.00008 0.00000 0.00809 0.00809 -1.53964 D18 -2.96871 -0.00009 0.00000 0.00655 0.00655 -2.96216 D19 -0.80735 -0.00008 0.00000 0.00731 0.00731 -0.80004 D20 1.20962 -0.00015 0.00000 0.00718 0.00718 1.21679 D21 -1.62960 0.00017 0.00000 0.00730 0.00730 -1.62230 D22 0.53176 0.00018 0.00000 0.00806 0.00806 0.53982 D23 2.54873 0.00011 0.00000 0.00792 0.00793 2.55665 D24 -0.12121 0.00053 0.00000 0.00365 0.00365 -0.11755 D25 2.00157 0.00061 0.00000 0.00327 0.00327 2.00484 D26 -2.22284 0.00043 0.00000 0.00370 0.00370 -2.21914 D27 0.00972 0.00014 0.00000 -0.01026 -0.01026 -0.00053 D28 -2.07782 -0.00001 0.00000 -0.01133 -0.01133 -2.08916 D29 2.17319 0.00006 0.00000 -0.01107 -0.01108 2.16211 D30 -2.15305 0.00010 0.00000 -0.01128 -0.01128 -2.16433 D31 2.04259 -0.00006 0.00000 -0.01236 -0.01235 2.03024 D32 0.01041 0.00002 0.00000 -0.01210 -0.01210 -0.00168 D33 2.09915 0.00014 0.00000 -0.01162 -0.01162 2.08753 D34 0.01160 -0.00002 0.00000 -0.01269 -0.01269 -0.00109 D35 -2.02057 0.00006 0.00000 -0.01243 -0.01244 -2.03301 D36 -0.57070 -0.00010 0.00000 0.00827 0.00827 -0.56244 D37 2.95318 0.00008 0.00000 0.00534 0.00534 2.95852 D38 1.53260 0.00002 0.00000 0.00864 0.00864 1.54123 D39 -1.22670 0.00020 0.00000 0.00571 0.00571 -1.22100 D40 -2.73357 0.00003 0.00000 0.00781 0.00781 -2.72575 D41 0.79032 0.00022 0.00000 0.00488 0.00488 0.79520 D42 0.00029 0.00006 0.00000 0.00053 0.00053 0.00081 D43 2.65177 -0.00011 0.00000 0.00037 0.00037 2.65214 D44 -2.64832 0.00015 0.00000 0.00149 0.00149 -2.64683 D45 0.00317 -0.00002 0.00000 0.00133 0.00133 0.00450 D46 0.00649 -0.00006 0.00000 -0.00267 -0.00267 0.00382 D47 -3.12174 -0.00015 0.00000 -0.00506 -0.00506 -3.12679 D48 2.68986 0.00011 0.00000 -0.00418 -0.00418 2.68568 D49 -0.43836 0.00002 0.00000 -0.00656 -0.00656 -0.44493 D50 -1.93216 0.00001 0.00000 -0.00297 -0.00297 -1.93513 D51 1.76196 0.00004 0.00000 -0.00165 -0.00165 1.76032 D52 -0.00697 -0.00005 0.00000 0.00178 0.00178 -0.00519 D53 3.12502 -0.00002 0.00000 0.00202 0.00202 3.12704 D54 -2.69057 0.00001 0.00000 0.00118 0.00118 -2.68940 D55 0.44142 0.00005 0.00000 0.00142 0.00142 0.44284 D56 0.01103 0.00001 0.00000 -0.00345 -0.00345 0.00758 D57 -3.12296 -0.00001 0.00000 -0.00365 -0.00365 -3.12661 D58 -0.01085 0.00003 0.00000 0.00378 0.00378 -0.00707 D59 3.12016 0.00010 0.00000 0.00568 0.00567 3.12583 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.020385 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-3.001768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984175 0.657897 -1.128907 2 6 0 1.382477 -0.518818 -0.489504 3 6 0 0.414194 -1.263258 0.181159 4 6 0 -0.716739 -0.570438 0.860903 5 6 0 -1.150437 0.713282 0.164833 6 6 0 -0.358120 1.024152 -1.058380 7 1 0 1.676375 1.186107 -1.802157 8 1 0 2.394033 -0.922716 -0.647060 9 1 0 0.650066 -2.278879 0.539126 10 1 0 -1.591510 -1.266033 0.963032 11 1 0 -0.380392 -0.324676 1.907259 12 1 0 -1.023617 1.576390 0.877249 13 1 0 -2.243058 0.666004 -0.086278 14 1 0 -0.742149 1.837381 -1.695866 15 6 0 -0.733344 -1.820367 -1.561295 16 6 0 -1.143281 -0.634477 -2.200776 17 6 0 -0.324669 -0.500855 -3.437339 18 8 0 0.562164 -1.592582 -3.521109 19 6 0 0.340033 -2.419574 -2.402357 20 8 0 1.023560 -3.428423 -2.333324 21 8 0 -0.270223 0.308968 -4.348951 22 1 0 -1.348936 -2.452023 -0.916190 23 1 0 -2.134124 -0.177611 -2.138038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397189 0.000000 3 C 2.394157 1.393396 0.000000 4 C 2.891584 2.496592 1.490323 0.000000 5 C 2.496678 2.891691 2.520922 1.523333 0.000000 6 C 1.393152 2.394588 2.713885 2.520907 1.490187 7 H 1.100641 2.171681 3.395000 3.988023 3.476130 8 H 2.172144 1.100547 2.172942 3.474904 3.987346 9 H 3.393909 2.166177 1.102390 2.211441 3.512113 10 H 3.835606 3.393051 2.152715 1.122278 2.179301 11 H 3.470705 2.981589 2.119369 1.126228 2.169418 12 H 2.983207 3.470908 3.258135 2.168712 1.126311 13 H 3.391486 3.835479 3.294627 2.180732 1.122102 14 H 2.166292 3.394262 3.804513 3.512166 2.211900 15 C 3.046083 2.705450 2.159481 2.725737 3.094004 16 C 2.710204 3.053077 2.914568 3.091912 2.722612 17 C 2.895625 3.406524 3.771035 4.316648 3.889945 18 O 3.311401 3.319113 3.719830 4.677863 4.672920 19 C 3.392259 2.891119 2.831452 3.896786 4.315872 20 O 4.260303 3.463278 3.373706 4.625993 5.302902 21 O 3.473320 4.279249 4.843781 5.302387 4.616545 22 H 3.893618 3.373420 2.392899 2.664225 3.350696 23 H 3.382338 3.898791 3.612649 3.340201 2.657922 6 7 8 9 10 6 C 0.000000 7 H 2.172234 0.000000 8 H 3.396148 2.509265 0.000000 9 H 3.805060 4.305931 2.507516 0.000000 10 H 3.294284 4.933389 4.312171 2.496041 0.000000 11 H 3.258044 4.502501 3.818328 2.598566 1.801257 12 H 2.120027 3.823806 4.499931 4.216474 2.899867 13 H 2.150871 4.310070 4.933672 4.175361 2.293106 14 H 1.102365 2.506933 4.307408 4.886415 4.174007 15 C 2.912903 3.860523 3.379658 2.556526 2.723227 16 C 2.161619 3.379923 3.874236 3.664317 3.257216 17 C 2.825989 3.086072 3.918541 4.463603 4.642591 18 O 3.709347 3.452154 3.473416 4.118766 4.985225 19 C 3.762040 3.891912 3.088781 2.961120 4.048131 20 O 4.833213 4.690649 3.316663 3.116395 4.730802 21 O 3.368541 3.323368 4.724330 5.606887 5.695927 22 H 3.617420 4.813879 4.052287 2.478696 2.235372 23 H 2.400852 4.061089 4.825184 4.397074 3.331025 11 12 13 14 15 11 H 0.000000 12 H 2.255817 0.000000 13 H 2.902614 1.801173 0.000000 14 H 4.217567 2.601589 2.493116 0.000000 15 C 3.793749 4.191505 3.261434 3.660233 0.000000 16 C 4.189741 3.791635 2.715118 2.554589 1.408304 17 C 5.347792 4.839334 4.033781 2.945228 2.329736 18 O 5.653599 5.648242 4.976801 4.098462 2.360318 19 C 4.845658 5.346315 4.642992 4.448810 1.489487 20 O 5.439382 6.288630 5.699504 5.590418 2.503714 21 O 6.289181 5.430205 4.710619 3.098002 3.538301 22 H 3.665453 4.421580 3.348179 4.401713 1.092751 23 H 4.411535 3.660833 2.221097 2.488635 2.234607 16 17 18 19 20 16 C 0.000000 17 C 1.488982 0.000000 18 O 2.360040 1.409028 0.000000 19 C 2.329684 2.279145 1.408852 0.000000 20 O 3.538206 3.406938 2.234733 1.220553 0.000000 21 O 2.503392 1.220579 2.234744 3.406844 4.438999 22 H 2.235158 3.348489 3.343135 2.249970 2.930933 23 H 1.092902 2.250955 3.344399 3.349287 4.536176 21 22 23 21 O 0.000000 22 H 4.535476 0.000000 23 H 2.932409 2.698590 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 0.843223 -0.687785 1.441974 2 6 0 0.851478 0.709349 1.432815 3 6 0 1.308689 1.357017 0.286937 4 6 0 2.403044 0.750402 -0.522672 5 6 0 2.395210 -0.772872 -0.511867 6 6 0 1.295325 -1.356763 0.306657 7 1 0 0.341963 -1.235152 2.254710 8 1 0 0.364284 1.273983 2.242157 9 1 0 1.161969 2.443593 0.172532 10 1 0 2.357440 1.126957 -1.578908 11 1 0 3.379189 1.115201 -0.095527 12 1 0 3.368473 -1.140540 -0.080409 13 1 0 2.343923 -1.166044 -1.561581 14 1 0 1.134418 -2.442632 0.205633 15 6 0 -0.275228 0.702395 -1.026849 16 6 0 -0.277672 -0.705906 -1.025508 17 6 0 -1.468131 -1.138827 -0.242913 18 8 0 -2.154950 0.002222 0.217137 19 6 0 -1.464137 1.140315 -0.243718 20 8 0 -1.944353 2.221269 0.057415 21 8 0 -1.951971 -2.217723 0.059899 22 1 0 0.144248 1.346565 -1.803501 23 1 0 0.143488 -1.352022 -1.799842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574550 0.8588148 0.6515173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6823525612 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514927055066E-01 A.U. after 18 cycles Convg = 0.8222D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148444 -0.000185099 -0.000053665 2 6 -0.000067407 0.000416102 0.000083999 3 6 -0.000049183 -0.000263666 -0.000305901 4 6 -0.000076340 0.000385910 0.000072662 5 6 0.000381192 0.000287234 0.000574036 6 6 -0.000341586 -0.000385027 -0.000588550 7 1 0.000045741 0.000084287 0.000113342 8 1 -0.000071241 -0.000117596 -0.000181219 9 1 0.000126210 0.000067802 0.000122887 10 1 0.000009359 -0.000008420 -0.000095603 11 1 -0.000115212 -0.000053924 0.000053950 12 1 -0.000149539 0.000038200 -0.000055472 13 1 -0.000139448 -0.000188935 0.000172076 14 1 0.000154128 0.000238987 0.000195684 15 6 0.000362592 -0.000461219 0.000263703 16 6 0.000222181 0.000418520 0.000016112 17 6 -0.000008149 -0.000058339 -0.000143982 18 8 0.000061702 0.000058776 0.000053789 19 6 -0.000134433 -0.000087214 -0.000108799 20 8 0.000015501 -0.000020724 0.000030416 21 8 -0.000031970 0.000022054 -0.000007333 22 1 -0.000313846 -0.000128263 -0.000071618 23 1 -0.000028696 -0.000059445 -0.000140514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588550 RMS 0.000207276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572615 RMS 0.000158780 Search for a saddle point. Step number 62 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 Eigenvalues --- -0.59092 0.00153 0.00844 0.01012 0.01178 Eigenvalues --- 0.01377 0.01635 0.01992 0.02623 0.02833 Eigenvalues --- 0.03416 0.03698 0.04008 0.04673 0.04767 Eigenvalues --- 0.05418 0.05798 0.05969 0.06832 0.07316 Eigenvalues --- 0.07672 0.08646 0.09175 0.09494 0.09749 Eigenvalues --- 0.10314 0.11037 0.11507 0.12457 0.12905 Eigenvalues --- 0.15584 0.16504 0.19793 0.21068 0.21816 Eigenvalues --- 0.24463 0.26367 0.28320 0.28808 0.30705 Eigenvalues --- 0.32103 0.32744 0.32933 0.33219 0.34757 Eigenvalues --- 0.35100 0.35451 0.35830 0.36324 0.36557 Eigenvalues --- 0.38335 0.40126 0.42288 0.46374 0.51197 Eigenvalues --- 0.56203 0.72887 0.76196 0.89178 1.18996 Eigenvalues --- 1.21102 1.23288 2.805601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58806 0.31845 -0.26289 -0.21581 -0.18308 R1 D24 A29 D21 D26 1 0.17777 0.16398 0.14408 -0.14124 0.14052 RFO step: Lambda0=2.359126555D-08 Lambda=-3.06425325D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101427 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64030 -0.00004 0.00000 -0.00001 -0.00001 2.64030 R2 2.63268 0.00021 0.00000 0.00016 0.00016 2.63283 R3 2.07991 0.00000 0.00000 -0.00006 -0.00006 2.07985 R4 2.63314 0.00007 0.00000 -0.00013 -0.00013 2.63301 R5 2.07973 0.00000 0.00000 0.00006 0.00006 2.07979 R6 2.81630 0.00031 0.00000 0.00025 0.00025 2.81655 R7 2.08321 0.00000 0.00000 0.00001 0.00001 2.08323 R8 4.52192 0.00010 0.00000 0.00073 0.00073 4.52266 R9 2.87868 -0.00024 0.00000 -0.00031 -0.00031 2.87837 R10 2.12080 -0.00001 0.00000 -0.00003 -0.00003 2.12077 R11 2.12826 0.00000 0.00000 0.00001 0.00001 2.12827 R12 2.81605 0.00029 0.00000 0.00021 0.00021 2.81625 R13 2.12842 -0.00002 0.00000 -0.00009 -0.00009 2.12833 R14 2.12047 0.00011 0.00000 0.00052 0.00052 2.12099 R15 2.08317 0.00001 0.00000 0.00001 0.00001 2.08318 R16 2.66131 0.00035 0.00000 0.00009 0.00009 2.66140 R17 2.81472 0.00003 0.00000 0.00008 0.00008 2.81480 R18 2.06500 0.00017 0.00000 -0.00061 -0.00061 2.06439 R19 2.81377 0.00006 0.00000 0.00004 0.00004 2.81381 R20 2.06528 -0.00001 0.00000 -0.00021 -0.00021 2.06508 R21 2.66268 -0.00002 0.00000 0.00011 0.00011 2.66279 R22 2.30656 0.00002 0.00000 0.00000 0.00000 2.30656 R23 2.66235 0.00003 0.00000 0.00004 0.00004 2.66238 R24 2.30651 0.00003 0.00000 0.00001 0.00001 2.30652 A1 2.06339 0.00006 0.00000 -0.00050 -0.00050 2.06288 A2 2.09998 -0.00003 0.00000 0.00044 0.00044 2.10042 A3 2.10685 -0.00001 0.00000 0.00014 0.00014 2.10699 A4 2.06250 0.00004 0.00000 0.00041 0.00041 2.06290 A5 2.10087 0.00001 0.00000 -0.00064 -0.00064 2.10023 A6 2.10778 -0.00006 0.00000 0.00012 0.00012 2.10791 A7 2.09266 -0.00022 0.00000 0.00001 0.00001 2.09267 A8 2.09419 0.00022 0.00000 0.00023 0.00023 2.09442 A9 2.16122 -0.00028 0.00000 -0.00026 -0.00026 2.16096 A10 2.02924 -0.00006 0.00000 -0.00036 -0.00036 2.02888 A11 1.45149 0.00052 0.00000 0.00060 0.00060 1.45209 A12 1.41909 -0.00011 0.00000 -0.00017 -0.00017 1.41892 A13 1.98165 0.00023 0.00000 0.00011 0.00011 1.98176 A14 1.92289 -0.00007 0.00000 -0.00045 -0.00045 1.92244 A15 1.87399 -0.00006 0.00000 0.00043 0.00043 1.87443 A16 1.91982 -0.00008 0.00000 0.00008 0.00008 1.91990 A17 1.90251 -0.00007 0.00000 -0.00008 -0.00008 1.90243 A18 1.85823 0.00002 0.00000 -0.00009 -0.00009 1.85814 A19 1.98177 -0.00011 0.00000 -0.00014 -0.00014 1.98162 A20 1.90149 0.00010 0.00000 0.00046 0.00046 1.90195 A21 1.92194 -0.00018 0.00000 -0.00116 -0.00116 1.92079 A22 1.87494 0.00008 0.00000 -0.00067 -0.00067 1.87427 A23 1.92071 0.00015 0.00000 0.00132 0.00132 1.92203 A24 1.85821 -0.00004 0.00000 0.00022 0.00022 1.85843 A25 2.09323 -0.00010 0.00000 0.00010 0.00010 2.09333 A26 2.09476 0.00002 0.00000 -0.00008 -0.00008 2.09468 A27 2.03014 0.00001 0.00000 -0.00051 -0.00051 2.02963 A28 1.86724 -0.00014 0.00000 -0.00008 -0.00008 1.86716 A29 2.20289 0.00045 0.00000 0.00044 0.00044 2.20333 A30 2.10223 -0.00030 0.00000 -0.00030 -0.00030 2.10193 A31 1.86778 0.00003 0.00000 0.00013 0.00013 1.86791 A32 2.20167 0.00003 0.00000 -0.00065 -0.00065 2.20101 A33 2.10435 -0.00011 0.00000 0.00066 0.00066 2.10501 A34 1.90273 -0.00001 0.00000 -0.00013 -0.00013 1.90260 A35 2.35226 -0.00003 0.00000 -0.00002 -0.00002 2.35224 A36 2.02816 0.00004 0.00000 0.00016 0.00016 2.02832 A37 1.88427 0.00004 0.00000 0.00009 0.00009 1.88436 A38 1.90273 0.00009 0.00000 0.00000 0.00000 1.90273 A39 2.35201 -0.00007 0.00000 -0.00016 -0.00016 2.35185 A40 2.02840 -0.00002 0.00000 0.00016 0.00016 2.02856 A41 1.12462 -0.00051 0.00000 0.00032 0.00032 1.12494 D1 0.00260 0.00010 0.00000 -0.00008 -0.00008 0.00252 D2 2.97936 0.00008 0.00000 -0.00080 -0.00080 2.97856 D3 -2.96789 -0.00003 0.00000 -0.00057 -0.00057 -2.96846 D4 0.00887 -0.00006 0.00000 -0.00129 -0.00129 0.00759 D5 0.58702 0.00005 0.00000 0.00050 0.00050 0.58753 D6 -2.94802 -0.00014 0.00000 -0.00103 -0.00103 -2.94905 D7 -2.72638 0.00019 0.00000 0.00102 0.00102 -2.72535 D8 0.02177 -0.00001 0.00000 -0.00051 -0.00051 0.02125 D9 -0.59124 -0.00005 0.00000 0.00044 0.00044 -0.59080 D10 2.94989 0.00012 0.00000 0.00086 0.00086 2.95075 D11 1.20146 0.00029 0.00000 0.00110 0.00110 1.20256 D12 2.71587 -0.00003 0.00000 0.00124 0.00124 2.71710 D13 -0.02619 0.00014 0.00000 0.00166 0.00166 -0.02454 D14 -1.77462 0.00031 0.00000 0.00190 0.00190 -1.77272 D15 0.56459 -0.00002 0.00000 -0.00107 -0.00107 0.56353 D16 2.72672 0.00000 0.00000 -0.00123 -0.00123 2.72549 D17 -1.53964 -0.00004 0.00000 -0.00133 -0.00133 -1.54097 D18 -2.96216 -0.00012 0.00000 -0.00134 -0.00134 -2.96350 D19 -0.80004 -0.00010 0.00000 -0.00150 -0.00150 -0.80154 D20 1.21679 -0.00014 0.00000 -0.00161 -0.00161 1.21519 D21 -1.62230 0.00005 0.00000 -0.00114 -0.00114 -1.62344 D22 0.53982 0.00007 0.00000 -0.00130 -0.00130 0.53852 D23 2.55665 0.00003 0.00000 -0.00140 -0.00140 2.55525 D24 -0.11755 0.00055 0.00000 -0.00101 -0.00101 -0.11857 D25 2.00484 0.00057 0.00000 -0.00064 -0.00064 2.00419 D26 -2.21914 0.00041 0.00000 -0.00112 -0.00112 -2.22026 D27 -0.00053 0.00010 0.00000 0.00120 0.00120 0.00067 D28 -2.08916 -0.00001 0.00000 0.00182 0.00182 -2.08733 D29 2.16211 0.00009 0.00000 0.00194 0.00194 2.16405 D30 -2.16433 0.00007 0.00000 0.00165 0.00165 -2.16267 D31 2.03024 -0.00004 0.00000 0.00227 0.00227 2.03251 D32 -0.00168 0.00006 0.00000 0.00239 0.00239 0.00071 D33 2.08753 0.00013 0.00000 0.00177 0.00177 2.08930 D34 -0.00109 0.00002 0.00000 0.00239 0.00239 0.00129 D35 -2.03301 0.00011 0.00000 0.00250 0.00250 -2.03050 D36 -0.56244 -0.00012 0.00000 -0.00115 -0.00115 -0.56359 D37 2.95852 0.00006 0.00000 0.00025 0.00024 2.95876 D38 1.54123 0.00000 0.00000 -0.00112 -0.00112 1.54011 D39 -1.22100 0.00019 0.00000 0.00027 0.00027 -1.22072 D40 -2.72575 0.00007 0.00000 -0.00054 -0.00054 -2.72629 D41 0.79520 0.00026 0.00000 0.00085 0.00085 0.79606 D42 0.00081 0.00002 0.00000 -0.00034 -0.00034 0.00047 D43 2.65214 -0.00012 0.00000 0.00016 0.00016 2.65230 D44 -2.64683 0.00014 0.00000 -0.00036 -0.00036 -2.64719 D45 0.00450 0.00000 0.00000 0.00015 0.00015 0.00465 D46 0.00382 0.00000 0.00000 -0.00039 -0.00039 0.00342 D47 -3.12679 -0.00007 0.00000 -0.00060 -0.00060 -3.12740 D48 2.68568 0.00014 0.00000 -0.00013 -0.00013 2.68555 D49 -0.44493 0.00007 0.00000 -0.00034 -0.00034 -0.44527 D50 -1.93513 -0.00001 0.00000 0.00098 0.00098 -1.93415 D51 1.76032 0.00004 0.00000 0.00087 0.00087 1.76119 D52 -0.00519 -0.00004 0.00000 0.00098 0.00098 -0.00422 D53 3.12704 -0.00004 0.00000 0.00146 0.00146 3.12850 D54 -2.68940 0.00005 0.00000 0.00093 0.00093 -2.68846 D55 0.44284 0.00005 0.00000 0.00142 0.00142 0.44426 D56 0.00758 0.00004 0.00000 -0.00122 -0.00122 0.00636 D57 -3.12661 0.00004 0.00000 -0.00160 -0.00160 -3.12821 D58 -0.00707 -0.00003 0.00000 0.00100 0.00100 -0.00607 D59 3.12583 0.00003 0.00000 0.00117 0.00117 3.12700 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-1.520316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984511 0.658194 -1.129014 2 6 0 1.382282 -0.518537 -0.489318 3 6 0 0.414052 -1.262863 0.181407 4 6 0 -0.717281 -0.569945 0.860677 5 6 0 -1.150200 0.714052 0.165000 6 6 0 -0.357908 1.024320 -1.058514 7 1 0 1.676853 1.186653 -1.801873 8 1 0 2.393675 -0.922653 -0.647567 9 1 0 0.649944 -2.278162 0.540292 10 1 0 -1.592096 -1.265646 0.961522 11 1 0 -0.382147 -0.324737 1.907556 12 1 0 -1.022037 1.577353 0.876866 13 1 0 -2.243457 0.666759 -0.084575 14 1 0 -0.741731 1.838133 -1.695393 15 6 0 -0.733118 -1.821533 -1.561646 16 6 0 -1.143377 -0.635484 -2.200736 17 6 0 -0.324880 -0.501055 -3.437315 18 8 0 0.561378 -1.593244 -3.522129 19 6 0 0.340093 -2.420351 -2.403268 20 8 0 1.024061 -3.428914 -2.334330 21 8 0 -0.269915 0.309862 -4.347924 22 1 0 -1.347899 -2.453517 -0.916636 23 1 0 -2.134323 -0.179231 -2.137055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397186 0.000000 3 C 2.394386 1.393328 0.000000 4 C 2.891935 2.496656 1.490455 0.000000 5 C 2.496915 2.891518 2.520982 1.523166 0.000000 6 C 1.393236 2.394296 2.713767 2.520739 1.490296 7 H 1.100611 2.171922 3.395319 3.988318 3.476229 8 H 2.171776 1.100576 2.172981 3.475233 3.987245 9 H 3.394217 2.166263 1.102395 2.211324 3.512081 10 H 3.835414 3.392643 2.152490 1.122262 2.179203 11 H 3.471983 2.982578 2.119812 1.126231 2.169214 12 H 2.982389 3.469866 3.257736 2.168877 1.126262 13 H 3.392742 3.835978 3.294926 2.179943 1.122379 14 H 2.166322 3.394104 3.804522 3.511827 2.211666 15 C 3.047371 2.706031 2.160172 2.726605 3.095877 16 C 2.711107 3.053126 2.914411 3.091618 2.723601 17 C 2.895967 3.406669 3.771144 4.316418 3.890285 18 O 3.312856 3.320665 3.721160 4.678793 4.674189 19 C 3.393588 2.892449 2.832983 3.898126 4.317576 20 O 4.261315 3.464489 3.375325 4.627531 5.304549 21 O 3.472218 4.278415 4.843151 5.301294 4.615707 22 H 3.894610 3.373519 2.393287 2.665401 3.352986 23 H 3.382980 3.898291 3.611611 3.338722 2.658178 6 7 8 9 10 6 C 0.000000 7 H 2.172368 0.000000 8 H 3.395702 2.509069 0.000000 9 H 3.805041 4.306416 2.507790 0.000000 10 H 3.293586 4.933168 4.311981 2.495869 0.000000 11 H 3.258545 4.503736 3.819862 2.598170 1.801184 12 H 2.119578 3.822603 4.499002 4.215899 2.900824 13 H 2.152139 4.311406 4.934185 4.175498 2.291894 14 H 1.102373 2.507053 4.307046 4.886607 4.173219 15 C 2.914241 3.861975 3.379402 2.557248 2.722724 16 C 2.162541 3.381268 3.873698 3.664372 3.255507 17 C 2.826049 3.087064 3.918033 4.464276 4.641143 18 O 3.710273 3.454185 3.474206 4.120707 4.984766 19 C 3.763154 3.893466 3.089139 2.963237 4.048272 20 O 4.834133 4.691813 3.316979 3.118918 4.731453 21 O 3.367255 3.322806 4.722969 5.607019 5.693909 22 H 3.618779 4.814935 4.051582 2.478864 2.235653 23 H 2.401549 4.062394 4.824315 4.396117 3.327985 11 12 13 14 15 11 H 0.000000 12 H 2.256043 0.000000 13 H 2.901055 1.801504 0.000000 14 H 4.217647 2.600594 2.494400 0.000000 15 C 3.794593 4.193118 3.264116 3.662119 0.000000 16 C 4.189761 3.792493 2.717379 2.556457 1.408353 17 C 5.348085 4.839212 4.035541 2.946160 2.329905 18 O 5.655159 5.648987 4.979105 4.099928 2.360367 19 C 4.847312 5.347553 4.645570 4.450407 1.489528 20 O 5.441225 6.289755 5.701983 5.591784 2.503676 21 O 6.288588 5.428688 4.711516 3.097442 3.538466 22 H 3.666120 4.423884 3.351189 4.403653 1.092427 23 H 4.410234 3.661487 2.222675 2.490810 2.234194 16 17 18 19 20 16 C 0.000000 17 C 1.489006 0.000000 18 O 2.359995 1.409086 0.000000 19 C 2.329690 2.279285 1.408872 0.000000 20 O 3.538204 3.407137 2.234866 1.220559 0.000000 21 O 2.503404 1.220580 2.234904 3.407030 4.439300 22 H 2.235170 3.348507 3.342753 2.249554 2.930435 23 H 1.092793 2.251295 3.344348 3.349063 4.535940 21 22 23 21 O 0.000000 22 H 4.535642 0.000000 23 H 2.933116 2.698196 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 0.844081 -0.687811 1.442057 2 6 0 0.851525 0.709325 1.432917 3 6 0 1.308152 1.357743 0.287313 4 6 0 2.402598 0.751920 -0.523010 5 6 0 2.396356 -0.771193 -0.511932 6 6 0 1.296539 -1.355933 0.306275 7 1 0 0.343802 -1.235883 2.254880 8 1 0 0.363284 1.273078 2.242282 9 1 0 1.161469 2.444390 0.173480 10 1 0 2.355371 1.128323 -1.579212 11 1 0 3.378941 1.117718 -0.097167 12 1 0 3.369330 -1.138235 -0.079416 13 1 0 2.346739 -1.163494 -1.562348 14 1 0 1.137269 -2.442054 0.205276 15 6 0 -0.276636 0.703446 -1.026721 16 6 0 -0.277443 -0.704907 -1.026139 17 6 0 -1.467103 -1.139823 -0.243391 18 8 0 -2.155831 0.000235 0.216440 19 6 0 -1.466118 1.139462 -0.243320 20 8 0 -1.947233 2.219753 0.058783 21 8 0 -1.948751 -2.219546 0.059967 22 1 0 0.141845 1.348722 -1.802536 23 1 0 0.144758 -1.349472 -1.801044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573172 0.8585226 0.6513589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6504512423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514946763631E-01 A.U. after 11 cycles Convg = 0.8887D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220679 -0.000109893 -0.000009280 2 6 0.000002419 0.000226933 0.000065763 3 6 0.000014939 -0.000129145 -0.000165074 4 6 0.000027659 0.000250004 0.000074732 5 6 0.000287735 0.000216390 0.000418678 6 6 -0.000279341 -0.000266004 -0.000488861 7 1 0.000041995 0.000056353 0.000094819 8 1 -0.000069691 -0.000136796 -0.000129689 9 1 0.000128324 0.000068427 0.000078519 10 1 -0.000019453 -0.000014050 -0.000083231 11 1 -0.000079260 -0.000080532 0.000036815 12 1 -0.000176907 0.000039694 -0.000011267 13 1 0.000067113 -0.000078073 0.000087083 14 1 0.000137099 0.000170934 0.000133768 15 6 0.000450279 -0.000171148 -0.000027809 16 6 0.000278776 0.000195976 0.000076804 17 6 -0.000030748 -0.000097936 -0.000068211 18 8 0.000075201 0.000087938 0.000072957 19 6 -0.000114600 -0.000035449 -0.000080020 20 8 -0.000005223 0.000008065 -0.000006375 21 8 -0.000033509 -0.000030605 -0.000007439 22 1 -0.000431299 -0.000210020 0.000087423 23 1 -0.000050828 0.000038937 -0.000150106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488861 RMS 0.000162361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529903 RMS 0.000143239 Search for a saddle point. Step number 63 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Eigenvalues --- -0.59042 -0.00147 0.00846 0.00963 0.01162 Eigenvalues --- 0.01369 0.01625 0.02019 0.02624 0.02919 Eigenvalues --- 0.03389 0.03730 0.04172 0.04759 0.04845 Eigenvalues --- 0.05446 0.05825 0.05964 0.06832 0.07350 Eigenvalues --- 0.07687 0.08768 0.09219 0.09524 0.09751 Eigenvalues --- 0.10441 0.11003 0.11513 0.12461 0.12941 Eigenvalues --- 0.15473 0.16475 0.19862 0.21093 0.21857 Eigenvalues --- 0.24481 0.26431 0.28326 0.28810 0.30732 Eigenvalues --- 0.32114 0.32748 0.32948 0.33257 0.34772 Eigenvalues --- 0.35118 0.35474 0.35828 0.36338 0.36585 Eigenvalues --- 0.38364 0.40138 0.42349 0.46418 0.51149 Eigenvalues --- 0.56202 0.72898 0.76186 0.89188 1.19062 Eigenvalues --- 1.21102 1.23325 2.777491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58735 0.32093 -0.26280 -0.21565 -0.18349 R1 D24 A29 D21 D26 1 0.17793 0.16283 0.14465 -0.14086 0.13898 RFO step: Lambda0=2.961364487D-10 Lambda=-1.47825595D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02926409 RMS(Int)= 0.00049729 Iteration 2 RMS(Cart)= 0.00063745 RMS(Int)= 0.00011080 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64030 0.00008 0.00000 0.00036 0.00048 2.64078 R2 2.63283 0.00002 0.00000 -0.00130 -0.00121 2.63162 R3 2.07985 0.00000 0.00000 0.00048 0.00048 2.08033 R4 2.63301 -0.00007 0.00000 -0.00089 -0.00086 2.63215 R5 2.07979 0.00000 0.00000 -0.00002 -0.00002 2.07977 R6 2.81655 0.00019 0.00000 -0.00265 -0.00273 2.81382 R7 2.08323 -0.00001 0.00000 0.00012 0.00012 2.08334 R8 4.52266 0.00005 0.00000 0.01029 0.01029 4.53294 R9 2.87837 -0.00011 0.00000 0.00224 0.00212 2.88049 R10 2.12077 0.00002 0.00000 0.00201 0.00201 2.12278 R11 2.12827 -0.00001 0.00000 -0.00139 -0.00139 2.12687 R12 2.81625 0.00013 0.00000 -0.00165 -0.00167 2.81458 R13 2.12833 0.00000 0.00000 0.00065 0.00065 2.12898 R14 2.12099 -0.00008 0.00000 -0.00384 -0.00384 2.11715 R15 2.08318 0.00000 0.00000 -0.00005 -0.00005 2.08313 R16 2.66140 0.00020 0.00000 -0.00041 -0.00041 2.66099 R17 2.81480 0.00001 0.00000 -0.00026 -0.00026 2.81454 R18 2.06439 0.00043 0.00000 0.00649 0.00649 2.07088 R19 2.81381 0.00000 0.00000 -0.00028 -0.00027 2.81354 R20 2.06508 0.00005 0.00000 0.00198 0.00198 2.06706 R21 2.66279 -0.00009 0.00000 -0.00210 -0.00209 2.66069 R22 2.30656 -0.00002 0.00000 -0.00011 -0.00011 2.30645 R23 2.66238 -0.00004 0.00000 -0.00104 -0.00104 2.66134 R24 2.30652 -0.00001 0.00000 -0.00021 -0.00021 2.30631 A1 2.06288 0.00017 0.00000 0.00203 0.00193 2.06482 A2 2.10042 -0.00010 0.00000 -0.00384 -0.00378 2.09663 A3 2.10699 -0.00006 0.00000 0.00123 0.00128 2.10826 A4 2.06290 -0.00005 0.00000 -0.00224 -0.00241 2.06049 A5 2.10023 0.00010 0.00000 0.00455 0.00462 2.10485 A6 2.10791 -0.00005 0.00000 -0.00382 -0.00376 2.10415 A7 2.09267 -0.00015 0.00000 0.01244 0.01219 2.10485 A8 2.09442 0.00017 0.00000 -0.00568 -0.00563 2.08879 A9 2.16096 -0.00032 0.00000 -0.01162 -0.01162 2.14935 A10 2.02888 -0.00005 0.00000 -0.00297 -0.00283 2.02604 A11 1.45209 0.00044 0.00000 -0.00003 0.00012 1.45220 A12 1.41892 -0.00005 0.00000 0.00075 0.00068 1.41960 A13 1.98176 0.00020 0.00000 -0.00110 -0.00176 1.98000 A14 1.92244 -0.00004 0.00000 -0.00623 -0.00605 1.91640 A15 1.87443 -0.00008 0.00000 0.00676 0.00695 1.88137 A16 1.91990 -0.00008 0.00000 -0.00185 -0.00167 1.91823 A17 1.90243 -0.00002 0.00000 0.00528 0.00544 1.90788 A18 1.85814 0.00002 0.00000 -0.00259 -0.00267 1.85546 A19 1.98162 -0.00008 0.00000 0.00043 -0.00016 1.98147 A20 1.90195 0.00007 0.00000 0.00102 0.00118 1.90313 A21 1.92079 -0.00006 0.00000 0.00429 0.00445 1.92524 A22 1.87427 0.00012 0.00000 0.00239 0.00256 1.87683 A23 1.92203 0.00001 0.00000 -0.00676 -0.00656 1.91547 A24 1.85843 -0.00006 0.00000 -0.00147 -0.00155 1.85688 A25 2.09333 -0.00014 0.00000 -0.00855 -0.00886 2.08447 A26 2.09468 0.00002 0.00000 0.00100 0.00106 2.09574 A27 2.02963 0.00006 0.00000 0.00172 0.00182 2.03145 A28 1.86716 -0.00013 0.00000 -0.00009 -0.00011 1.86705 A29 2.20333 0.00041 0.00000 0.00045 0.00045 2.20379 A30 2.10193 -0.00027 0.00000 -0.00283 -0.00282 2.09911 A31 1.86791 0.00001 0.00000 -0.00110 -0.00111 1.86680 A32 2.20101 0.00009 0.00000 0.00264 0.00264 2.20365 A33 2.10501 -0.00015 0.00000 -0.00312 -0.00311 2.10190 A34 1.90260 0.00003 0.00000 0.00146 0.00145 1.90405 A35 2.35224 -0.00002 0.00000 0.00134 0.00134 2.35358 A36 2.02832 -0.00001 0.00000 -0.00277 -0.00277 2.02555 A37 1.88436 -0.00001 0.00000 -0.00078 -0.00079 1.88357 A38 1.90273 0.00009 0.00000 0.00056 0.00054 1.90327 A39 2.35185 -0.00004 0.00000 0.00136 0.00137 2.35322 A40 2.02856 -0.00005 0.00000 -0.00191 -0.00191 2.02665 A41 1.12494 -0.00052 0.00000 -0.00320 -0.00320 1.12175 D1 0.00252 0.00009 0.00000 0.00073 0.00076 0.00327 D2 2.97856 0.00005 0.00000 -0.00981 -0.00976 2.96880 D3 -2.96846 -0.00002 0.00000 0.00438 0.00434 -2.96412 D4 0.00759 -0.00006 0.00000 -0.00616 -0.00618 0.00141 D5 0.58753 0.00002 0.00000 0.01292 0.01280 0.60033 D6 -2.94905 -0.00011 0.00000 -0.00349 -0.00357 -2.95262 D7 -2.72535 0.00014 0.00000 0.00874 0.00868 -2.71667 D8 0.02125 0.00000 0.00000 -0.00767 -0.00769 0.01357 D9 -0.59080 -0.00003 0.00000 0.01825 0.01839 -0.57241 D10 2.95075 0.00007 0.00000 0.00815 0.00827 2.95901 D11 1.20256 0.00023 0.00000 0.01976 0.01975 1.22231 D12 2.71710 -0.00001 0.00000 0.02801 0.02808 2.74518 D13 -0.02454 0.00010 0.00000 0.01791 0.01795 -0.00659 D14 -1.77272 0.00025 0.00000 0.02952 0.02943 -1.74329 D15 0.56353 -0.00004 0.00000 -0.05431 -0.05432 0.50921 D16 2.72549 -0.00004 0.00000 -0.06236 -0.06241 2.66308 D17 -1.54097 -0.00008 0.00000 -0.06493 -0.06490 -1.60587 D18 -2.96350 -0.00009 0.00000 -0.04536 -0.04533 -3.00883 D19 -0.80154 -0.00009 0.00000 -0.05340 -0.05341 -0.85496 D20 1.21519 -0.00013 0.00000 -0.05597 -0.05591 1.15928 D21 -1.62344 0.00010 0.00000 -0.04380 -0.04381 -1.66725 D22 0.53852 0.00011 0.00000 -0.05185 -0.05190 0.48662 D23 2.55525 0.00006 0.00000 -0.05442 -0.05439 2.50086 D24 -0.11857 0.00049 0.00000 -0.02896 -0.02882 -0.14739 D25 2.00419 0.00053 0.00000 -0.01678 -0.01692 1.98728 D26 -2.22026 0.00038 0.00000 -0.02002 -0.02002 -2.24028 D27 0.00067 0.00013 0.00000 0.06708 0.06706 0.06773 D28 -2.08733 -0.00002 0.00000 0.06306 0.06310 -2.02424 D29 2.16405 0.00005 0.00000 0.06182 0.06175 2.22581 D30 -2.16267 0.00011 0.00000 0.07749 0.07753 -2.08514 D31 2.03251 -0.00004 0.00000 0.07347 0.07357 2.10608 D32 0.00071 0.00002 0.00000 0.07223 0.07223 0.07294 D33 2.08930 0.00014 0.00000 0.07861 0.07856 2.16786 D34 0.00129 -0.00001 0.00000 0.07460 0.07460 0.07589 D35 -2.03050 0.00006 0.00000 0.07335 0.07326 -1.95725 D36 -0.56359 -0.00009 0.00000 -0.04918 -0.04917 -0.61275 D37 2.95876 0.00005 0.00000 -0.03331 -0.03334 2.92543 D38 1.54011 0.00003 0.00000 -0.04598 -0.04602 1.49410 D39 -1.22072 0.00017 0.00000 -0.03011 -0.03018 -1.25091 D40 -2.72629 0.00004 0.00000 -0.04992 -0.04986 -2.77615 D41 0.79606 0.00017 0.00000 -0.03406 -0.03402 0.76203 D42 0.00047 0.00004 0.00000 0.00777 0.00776 0.00823 D43 2.65230 -0.00011 0.00000 0.00338 0.00337 2.65568 D44 -2.64719 0.00013 0.00000 0.01372 0.01372 -2.63347 D45 0.00465 -0.00001 0.00000 0.00933 0.00933 0.01397 D46 0.00342 -0.00001 0.00000 -0.01026 -0.01027 -0.00684 D47 -3.12740 -0.00006 0.00000 -0.01103 -0.01103 -3.13843 D48 2.68555 0.00014 0.00000 -0.01474 -0.01474 2.67081 D49 -0.44527 0.00008 0.00000 -0.01551 -0.01550 -0.46077 D50 -1.93415 -0.00002 0.00000 0.00507 0.00507 -1.92908 D51 1.76119 0.00001 0.00000 0.01089 0.01089 1.77208 D52 -0.00422 -0.00006 0.00000 -0.00288 -0.00288 -0.00709 D53 3.12850 -0.00005 0.00000 0.00172 0.00173 3.13023 D54 -2.68846 0.00000 0.00000 -0.00068 -0.00069 -2.68915 D55 0.44426 0.00001 0.00000 0.00392 0.00391 0.44817 D56 0.00636 0.00005 0.00000 -0.00358 -0.00358 0.00278 D57 -3.12821 0.00004 0.00000 -0.00724 -0.00723 -3.13544 D58 -0.00607 -0.00003 0.00000 0.00844 0.00844 0.00237 D59 3.12700 0.00002 0.00000 0.00906 0.00906 3.13606 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.123801 0.001800 NO RMS Displacement 0.029277 0.001200 NO Predicted change in Energy=-9.427274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979943 0.649093 -1.138556 2 6 0 1.379509 -0.521304 -0.487903 3 6 0 0.411268 -1.255729 0.192700 4 6 0 -0.735048 -0.571137 0.851821 5 6 0 -1.134533 0.733435 0.172147 6 6 0 -0.360773 1.018995 -1.068056 7 1 0 1.671823 1.165221 -1.821796 8 1 0 2.385717 -0.936711 -0.649849 9 1 0 0.653715 -2.264097 0.566635 10 1 0 -1.617539 -1.264696 0.897059 11 1 0 -0.443146 -0.361049 1.918307 12 1 0 -0.960055 1.587901 0.885369 13 1 0 -2.231063 0.732272 -0.057623 14 1 0 -0.744927 1.828806 -1.709772 15 6 0 -0.719177 -1.831089 -1.557616 16 6 0 -1.146572 -0.646866 -2.188331 17 6 0 -0.339465 -0.500945 -3.430905 18 8 0 0.558845 -1.580936 -3.526101 19 6 0 0.360020 -2.410055 -2.405207 20 8 0 1.064841 -3.404309 -2.340576 21 8 0 -0.297199 0.313191 -4.339236 22 1 0 -1.327062 -2.480360 -0.917433 23 1 0 -2.142643 -0.200178 -2.119048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397438 0.000000 3 C 2.392484 1.392871 0.000000 4 C 2.896852 2.503736 1.489009 0.000000 5 C 2.489189 2.886251 2.519265 1.524288 0.000000 6 C 1.392593 2.395346 2.712918 2.520819 1.489414 7 H 1.100865 2.170043 3.392372 3.994520 3.469565 8 H 2.174813 1.100565 2.170279 3.482503 3.982113 9 H 3.391280 2.162442 1.102458 2.208191 3.512642 10 H 3.814869 3.384235 2.147617 1.123325 2.179752 11 H 3.519940 3.022846 2.123251 1.125494 2.173703 12 H 2.956556 3.436304 3.232112 2.170990 1.126606 13 H 3.389085 3.846145 3.316131 2.182665 1.120345 14 H 2.166377 3.395470 3.804017 3.510212 2.212070 15 C 3.035445 2.695238 2.161609 2.719028 3.121119 16 C 2.702518 3.047672 2.909791 3.068812 2.734452 17 C 2.884145 3.408306 3.776746 4.301529 3.890734 18 O 3.294044 3.320686 3.735909 4.675473 4.679838 19 C 3.368545 2.877984 2.843275 3.897309 4.331047 20 O 4.228727 3.441385 3.385415 4.632263 5.317137 21 O 3.462409 4.282581 4.847874 5.284015 4.607636 22 H 3.894181 3.368668 2.398730 2.669432 3.398930 23 H 3.381297 3.894780 3.602892 3.308322 2.671609 6 7 8 9 10 6 C 0.000000 7 H 2.172775 0.000000 8 H 3.397483 2.510223 0.000000 9 H 3.805272 4.301322 2.498323 0.000000 10 H 3.264412 4.910862 4.304248 2.503313 0.000000 11 H 3.290846 4.559710 3.863842 2.579092 1.799645 12 H 2.121006 3.799235 4.463715 4.188524 2.927410 13 H 2.145034 4.304913 4.944784 4.205933 2.296891 14 H 1.102347 2.508700 4.309577 4.887749 4.138451 15 C 2.913950 3.842466 3.356236 2.566081 2.674563 16 C 2.155826 3.370661 3.863677 3.666920 3.181690 17 C 2.809578 3.067674 3.918007 4.480562 4.576905 18 O 3.694228 3.418297 3.467753 4.150445 4.939737 19 C 3.750453 3.852764 3.058671 2.989884 4.015912 20 O 4.818433 4.638767 3.269909 3.149759 4.717562 21 O 3.347061 3.307644 4.729891 5.622653 5.625995 22 H 3.633440 4.806396 4.029787 2.484493 2.203315 23 H 2.401255 4.062367 4.817371 4.392297 3.241271 11 12 13 14 15 11 H 0.000000 12 H 2.265515 0.000000 13 H 2.880329 1.799110 0.000000 14 H 4.248470 2.615163 2.478021 0.000000 15 C 3.784079 4.209001 3.332656 3.663148 0.000000 16 C 4.176238 3.804813 2.760083 2.553290 1.408138 17 C 5.352045 4.835146 4.059311 2.924798 2.328664 18 O 5.668658 5.640005 5.016459 4.077403 2.360265 19 C 4.851420 5.343607 4.700966 4.435367 1.489389 20 O 5.447342 6.279258 5.760743 5.573031 2.504150 21 O 6.295454 5.418558 4.716744 3.067838 3.537430 22 H 3.648864 4.464922 3.446374 4.419909 1.095861 23 H 4.383424 3.690835 2.264234 2.497577 2.236366 16 17 18 19 20 16 C 0.000000 17 C 1.488861 0.000000 18 O 2.360205 1.407979 0.000000 19 C 2.329311 2.277286 1.408322 0.000000 20 O 3.537940 3.404470 2.232978 1.220447 0.000000 21 O 2.503905 1.220520 2.231976 3.404185 4.435043 22 H 2.238182 3.348279 3.342269 2.250481 2.932613 23 H 1.093841 2.250084 3.344298 3.350935 4.539106 21 22 23 21 O 0.000000 22 H 4.535778 0.000000 23 H 2.932311 2.703383 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 -0.826207 0.664665 1.444401 2 6 0 -0.845240 -0.732449 1.421098 3 6 0 -1.318606 -1.362140 0.272401 4 6 0 -2.397405 -0.739457 -0.543445 5 6 0 -2.408541 0.783183 -0.473471 6 6 0 -1.284202 1.350106 0.322025 7 1 0 -0.308949 1.196747 2.257565 8 1 0 -0.346849 -1.312782 2.212339 9 1 0 -1.187039 -2.450156 0.152709 10 1 0 -2.306516 -1.072557 -1.612390 11 1 0 -3.382659 -1.136402 -0.171361 12 1 0 -3.369320 1.122001 0.007515 13 1 0 -2.400280 1.219913 -1.505156 14 1 0 -1.119778 2.436472 0.232914 15 6 0 0.277721 -0.705731 -1.028914 16 6 0 0.268224 0.702372 -1.026308 17 6 0 1.458977 1.143278 -0.248867 18 8 0 2.156075 0.008834 0.208840 19 6 0 1.468230 -1.133982 -0.243060 20 8 0 1.952423 -2.210345 0.067570 21 8 0 1.935636 2.224651 0.056256 22 1 0 -0.130503 -1.355317 -1.811411 23 1 0 -0.158873 1.347889 -1.799214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602681 0.8606085 0.6523435 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9114718162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513753853547E-01 A.U. after 18 cycles Convg = 0.6923D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002678664 -0.000678752 -0.001033378 2 6 -0.000998715 0.001066975 0.000044969 3 6 0.000594194 -0.001716889 -0.000468392 4 6 -0.001263247 0.001079741 -0.000401872 5 6 -0.000068329 -0.000418580 0.001160179 6 6 0.000137745 0.000381798 0.000160615 7 1 -0.000105978 0.000200934 0.000061636 8 1 0.000198215 0.000532869 0.000130242 9 1 -0.000163225 -0.000306892 -0.000031239 10 1 0.000007629 0.000388861 0.000282262 11 1 0.000213619 0.000477849 -0.000075226 12 1 0.000131946 -0.000156312 -0.000200189 13 1 -0.001377049 -0.000778262 0.000351053 14 1 0.000078174 0.000089098 -0.000011586 15 6 -0.000738755 -0.002106017 0.001916027 16 6 -0.000902822 0.001244682 -0.000346544 17 6 0.000108123 0.000755485 -0.000569475 18 8 0.000575773 -0.000215809 0.000055881 19 6 -0.000154140 -0.000679988 0.000074535 20 8 0.000086778 -0.000522881 0.000231775 21 8 -0.000489466 0.000557795 -0.000386221 22 1 0.000965441 0.001221398 -0.001168061 23 1 0.000485425 -0.000417102 0.000223010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678664 RMS 0.000770367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002091152 RMS 0.000483899 Search for a saddle point. Step number 64 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 27 28 29 30 31 32 33 34 35 36 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Eigenvalues --- -0.59036 0.00145 0.00727 0.01035 0.01180 Eigenvalues --- 0.01330 0.01566 0.02074 0.02632 0.02927 Eigenvalues --- 0.03526 0.03936 0.04144 0.04752 0.04982 Eigenvalues --- 0.05460 0.05803 0.05976 0.06778 0.07383 Eigenvalues --- 0.07687 0.08847 0.09335 0.09548 0.09737 Eigenvalues --- 0.10505 0.10991 0.11522 0.12502 0.12896 Eigenvalues --- 0.15098 0.16531 0.19778 0.21135 0.21878 Eigenvalues --- 0.24479 0.26435 0.28321 0.28679 0.30790 Eigenvalues --- 0.32113 0.32743 0.32964 0.33290 0.34778 Eigenvalues --- 0.35134 0.35554 0.35783 0.36341 0.36540 Eigenvalues --- 0.38338 0.40104 0.42379 0.46433 0.50911 Eigenvalues --- 0.56119 0.72846 0.76146 0.89050 1.19087 Eigenvalues --- 1.21102 1.23363 2.710831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58934 0.31876 -0.26381 -0.21645 -0.18349 R1 D24 A29 D21 D26 1 0.17823 0.16421 0.14369 -0.13982 0.13957 RFO step: Lambda0=1.847472166D-06 Lambda=-2.32663703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02278644 RMS(Int)= 0.00028059 Iteration 2 RMS(Cart)= 0.00037935 RMS(Int)= 0.00006226 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 -0.00052 0.00000 -0.00053 -0.00046 2.64032 R2 2.63162 0.00139 0.00000 0.00125 0.00130 2.63292 R3 2.08033 -0.00001 0.00000 -0.00054 -0.00054 2.07980 R4 2.63215 0.00098 0.00000 0.00045 0.00046 2.63260 R5 2.07977 -0.00004 0.00000 0.00012 0.00012 2.07988 R6 2.81382 0.00124 0.00000 0.00335 0.00330 2.81712 R7 2.08334 0.00023 0.00000 -0.00009 -0.00009 2.08326 R8 4.53294 0.00011 0.00000 -0.00858 -0.00858 4.52437 R9 2.88049 -0.00127 0.00000 -0.00245 -0.00252 2.87797 R10 2.12278 -0.00023 0.00000 -0.00169 -0.00169 2.12108 R11 2.12687 0.00007 0.00000 0.00111 0.00111 2.12799 R12 2.81458 0.00138 0.00000 0.00199 0.00198 2.81657 R13 2.12898 -0.00022 0.00000 -0.00069 -0.00069 2.12829 R14 2.11715 0.00128 0.00000 0.00391 0.00391 2.12106 R15 2.08313 0.00004 0.00000 0.00001 0.00001 2.08314 R16 2.66099 0.00113 0.00000 0.00049 0.00049 2.66149 R17 2.81454 0.00013 0.00000 -0.00006 -0.00006 2.81447 R18 2.07088 -0.00209 0.00000 -0.00586 -0.00586 2.06502 R19 2.81354 0.00049 0.00000 0.00052 0.00052 2.81406 R20 2.06706 -0.00060 0.00000 -0.00204 -0.00204 2.06502 R21 2.66069 0.00124 0.00000 0.00228 0.00228 2.66297 R22 2.30645 0.00064 0.00000 0.00016 0.00016 2.30661 R23 2.66134 0.00093 0.00000 0.00129 0.00129 2.66263 R24 2.30631 0.00049 0.00000 0.00022 0.00022 2.30654 A1 2.06482 -0.00086 0.00000 -0.00252 -0.00258 2.06224 A2 2.09663 0.00061 0.00000 0.00406 0.00409 2.10072 A3 2.10826 0.00027 0.00000 -0.00080 -0.00078 2.10748 A4 2.06049 0.00075 0.00000 0.00315 0.00304 2.06353 A5 2.10485 -0.00078 0.00000 -0.00522 -0.00518 2.09967 A6 2.10415 0.00005 0.00000 0.00338 0.00342 2.10757 A7 2.10485 -0.00055 0.00000 -0.01045 -0.01058 2.09428 A8 2.08879 0.00030 0.00000 0.00492 0.00493 2.09372 A9 2.14935 0.00045 0.00000 0.01107 0.01105 2.16040 A10 2.02604 0.00018 0.00000 0.00251 0.00259 2.02863 A11 1.45220 -0.00003 0.00000 -0.00177 -0.00167 1.45053 A12 1.41960 -0.00016 0.00000 -0.00035 -0.00040 1.41920 A13 1.98000 0.00036 0.00000 0.00212 0.00174 1.98174 A14 1.91640 0.00008 0.00000 0.00478 0.00488 1.92128 A15 1.88137 0.00002 0.00000 -0.00539 -0.00528 1.87609 A16 1.91823 -0.00023 0.00000 0.00070 0.00080 1.91903 A17 1.90788 -0.00035 0.00000 -0.00445 -0.00436 1.90352 A18 1.85546 0.00011 0.00000 0.00207 0.00202 1.85749 A19 1.98147 -0.00012 0.00000 0.00037 0.00005 1.98152 A20 1.90313 0.00012 0.00000 -0.00057 -0.00049 1.90264 A21 1.92524 -0.00076 0.00000 -0.00518 -0.00510 1.92014 A22 1.87683 -0.00032 0.00000 -0.00364 -0.00355 1.87328 A23 1.91547 0.00096 0.00000 0.00727 0.00738 1.92285 A24 1.85688 0.00016 0.00000 0.00184 0.00180 1.85868 A25 2.08447 0.00037 0.00000 0.00702 0.00685 2.09132 A26 2.09574 -0.00020 0.00000 -0.00144 -0.00141 2.09434 A27 2.03145 -0.00015 0.00000 -0.00132 -0.00126 2.03020 A28 1.86705 0.00018 0.00000 0.00037 0.00036 1.86741 A29 2.20379 -0.00004 0.00000 -0.00058 -0.00059 2.20320 A30 2.09911 -0.00020 0.00000 0.00334 0.00334 2.10245 A31 1.86680 0.00023 0.00000 0.00101 0.00101 1.86781 A32 2.20365 -0.00042 0.00000 -0.00310 -0.00310 2.20055 A33 2.10190 0.00018 0.00000 0.00304 0.00304 2.10494 A34 1.90405 -0.00055 0.00000 -0.00157 -0.00157 1.90247 A35 2.35358 -0.00028 0.00000 -0.00163 -0.00163 2.35195 A36 2.02555 0.00083 0.00000 0.00318 0.00318 2.02873 A37 1.88357 0.00042 0.00000 0.00088 0.00087 1.88444 A38 1.90327 -0.00028 0.00000 -0.00063 -0.00064 1.90263 A39 2.35322 -0.00020 0.00000 -0.00128 -0.00128 2.35194 A40 2.02665 0.00048 0.00000 0.00192 0.00192 2.02857 A41 1.12175 0.00032 0.00000 0.00395 0.00395 1.12570 D1 0.00327 0.00012 0.00000 0.00184 0.00186 0.00513 D2 2.96880 0.00028 0.00000 0.01055 0.01057 2.97937 D3 -2.96412 0.00000 0.00000 -0.00278 -0.00280 -2.96692 D4 0.00141 0.00016 0.00000 0.00593 0.00591 0.00732 D5 0.60033 0.00001 0.00000 -0.00984 -0.00990 0.59042 D6 -2.95262 0.00001 0.00000 0.00154 0.00150 -2.95112 D7 -2.71667 0.00016 0.00000 -0.00469 -0.00472 -2.72139 D8 0.01357 0.00017 0.00000 0.00669 0.00668 0.02025 D9 -0.57241 -0.00006 0.00000 -0.01628 -0.01619 -0.58860 D10 2.95901 0.00010 0.00000 -0.00799 -0.00792 2.95110 D11 1.22231 -0.00021 0.00000 -0.01884 -0.01885 1.20346 D12 2.74518 -0.00013 0.00000 -0.02409 -0.02404 2.72114 D13 -0.00659 0.00003 0.00000 -0.01580 -0.01577 -0.02235 D14 -1.74329 -0.00028 0.00000 -0.02664 -0.02670 -1.76999 D15 0.50921 0.00016 0.00000 0.04134 0.04133 0.55053 D16 2.66308 0.00018 0.00000 0.04739 0.04735 2.71043 D17 -1.60587 0.00036 0.00000 0.04939 0.04940 -1.55647 D18 -3.00883 0.00004 0.00000 0.03398 0.03400 -2.97483 D19 -0.85496 0.00006 0.00000 0.04003 0.04002 -0.81493 D20 1.15928 0.00024 0.00000 0.04203 0.04207 1.20135 D21 -1.66725 -0.00020 0.00000 0.03205 0.03203 -1.63522 D22 0.48662 -0.00019 0.00000 0.03809 0.03806 0.52468 D23 2.50086 -0.00001 0.00000 0.04009 0.04010 2.54096 D24 -0.14739 0.00035 0.00000 0.02647 0.02655 -0.12084 D25 1.98728 -0.00022 0.00000 0.01544 0.01537 2.00264 D26 -2.24028 0.00001 0.00000 0.01854 0.01853 -2.22176 D27 0.06773 -0.00041 0.00000 -0.04961 -0.04962 0.01811 D28 -2.02424 0.00000 0.00000 -0.04484 -0.04482 -2.06905 D29 2.22581 0.00017 0.00000 -0.04377 -0.04381 2.18200 D30 -2.08514 -0.00060 0.00000 -0.05790 -0.05788 -2.14302 D31 2.10608 -0.00019 0.00000 -0.05313 -0.05307 2.05300 D32 0.07294 -0.00001 0.00000 -0.05206 -0.05206 0.02088 D33 2.16786 -0.00039 0.00000 -0.05823 -0.05826 2.10960 D34 0.07589 0.00002 0.00000 -0.05345 -0.05345 0.02244 D35 -1.95725 0.00019 0.00000 -0.05239 -0.05244 -2.00969 D36 -0.61275 0.00001 0.00000 0.03551 0.03552 -0.57724 D37 2.92543 0.00003 0.00000 0.02466 0.02465 2.95008 D38 1.49410 -0.00014 0.00000 0.03250 0.03248 1.52657 D39 -1.25091 -0.00013 0.00000 0.02165 0.02161 -1.22930 D40 -2.77615 0.00037 0.00000 0.03646 0.03649 -2.73966 D41 0.76203 0.00038 0.00000 0.02561 0.02563 0.78766 D42 0.00823 -0.00006 0.00000 -0.00639 -0.00639 0.00184 D43 2.65568 0.00000 0.00000 -0.00332 -0.00332 2.65235 D44 -2.63347 0.00010 0.00000 -0.01381 -0.01381 -2.64728 D45 0.01397 0.00016 0.00000 -0.01074 -0.01074 0.00324 D46 -0.00684 0.00014 0.00000 0.00865 0.00865 0.00180 D47 -3.13843 0.00008 0.00000 0.00855 0.00855 -3.12988 D48 2.67081 0.00003 0.00000 0.01426 0.01426 2.68507 D49 -0.46077 -0.00002 0.00000 0.01416 0.01417 -0.44661 D50 -1.92908 0.00036 0.00000 -0.00075 -0.00075 -1.92982 D51 1.77208 0.00044 0.00000 -0.00811 -0.00811 1.76397 D52 -0.00709 -0.00002 0.00000 0.00218 0.00218 -0.00491 D53 3.13023 -0.00017 0.00000 -0.00193 -0.00192 3.12831 D54 -2.68915 0.00012 0.00000 0.00137 0.00136 -2.68779 D55 0.44817 -0.00003 0.00000 -0.00274 -0.00274 0.44543 D56 0.00278 0.00011 0.00000 0.00326 0.00326 0.00604 D57 -3.13544 0.00023 0.00000 0.00651 0.00651 -3.12893 D58 0.00237 -0.00015 0.00000 -0.00726 -0.00726 -0.00489 D59 3.13606 -0.00011 0.00000 -0.00720 -0.00720 3.12886 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.094387 0.001800 NO RMS Displacement 0.022760 0.001200 NO Predicted change in Energy=-1.212731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983627 0.658163 -1.131101 2 6 0 1.381785 -0.516578 -0.487978 3 6 0 0.414155 -1.260896 0.183173 4 6 0 -0.721794 -0.570497 0.857951 5 6 0 -1.146558 0.718900 0.167715 6 6 0 -0.358947 1.023847 -1.060357 7 1 0 1.675634 1.185249 -1.805331 8 1 0 2.393487 -0.920369 -0.645424 9 1 0 0.652145 -2.274796 0.544669 10 1 0 -1.598823 -1.265646 0.944179 11 1 0 -0.397621 -0.334790 1.910291 12 1 0 -1.004862 1.580036 0.879603 13 1 0 -2.241987 0.682324 -0.074174 14 1 0 -0.743030 1.836886 -1.698026 15 6 0 -0.730425 -1.825213 -1.561794 16 6 0 -1.143026 -0.638759 -2.198716 17 6 0 -0.327064 -0.502358 -3.436912 18 8 0 0.560529 -1.593405 -3.524055 19 6 0 0.342801 -2.421381 -2.404972 20 8 0 1.029712 -3.428010 -2.336912 21 8 0 -0.274954 0.309679 -4.346722 22 1 0 -1.343612 -2.458503 -0.915985 23 1 0 -2.134693 -0.184429 -2.133094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397195 0.000000 3 C 2.394662 1.393112 0.000000 4 C 2.893855 2.497895 1.490757 0.000000 5 C 2.495656 2.889439 2.521043 1.522956 0.000000 6 C 1.393283 2.393883 2.713688 2.520614 1.490464 7 H 1.100581 2.172091 3.395453 3.990411 3.474933 8 H 2.171485 1.100626 2.172622 3.476712 3.985011 9 H 3.394162 2.165657 1.102412 2.211445 3.512783 10 H 3.831042 3.390605 2.152030 1.122429 2.178500 11 H 3.484805 2.991827 2.121223 1.126083 2.169732 12 H 2.974369 3.458635 3.251080 2.169191 1.126240 13 H 3.394447 3.839313 3.301125 2.179313 1.122414 14 H 2.166134 3.393795 3.804503 3.511262 2.212174 15 C 3.048054 2.706850 2.161811 2.725721 3.104332 16 C 2.710067 3.052249 2.912948 3.086310 2.728231 17 C 2.895079 3.408310 3.772241 4.313502 3.893119 18 O 3.312824 3.324422 3.724988 4.678961 4.678682 19 C 3.393670 2.895276 2.837307 3.899462 4.324150 20 O 4.260624 3.466836 3.380255 4.630368 5.310948 21 O 3.470690 4.279882 4.843710 5.297452 4.615983 22 H 3.895629 3.373730 2.394192 2.664221 3.362904 23 H 3.381993 3.896453 3.608393 3.330418 2.661980 6 7 8 9 10 6 C 0.000000 7 H 2.172685 0.000000 8 H 3.395296 2.508849 0.000000 9 H 3.805189 4.306036 2.506605 0.000000 10 H 3.285914 4.928363 4.310985 2.498970 0.000000 11 H 3.266823 4.518268 3.829473 2.594331 1.800765 12 H 2.118961 3.814418 4.486258 4.209226 2.907725 13 H 2.152913 4.312493 4.937871 4.183722 2.290260 14 H 1.102350 2.507206 4.306758 4.886934 4.164052 15 C 2.916604 3.861517 3.378950 2.559456 2.710559 16 C 2.162151 3.380326 3.872847 3.664072 3.237055 17 C 2.824594 3.085591 3.920272 4.466920 4.625358 18 O 3.710156 3.452303 3.478395 4.126404 4.973464 19 C 3.764310 3.891502 3.091012 2.969438 4.040104 20 O 4.834977 4.688492 3.318023 3.126655 4.727639 21 O 3.364117 3.321157 4.725801 5.609344 5.676963 22 H 3.621763 4.814947 4.050305 2.479981 2.224466 23 H 2.400826 4.062271 4.822778 4.393919 3.305419 11 12 13 14 15 11 H 0.000000 12 H 2.257790 0.000000 13 H 2.893840 1.801681 0.000000 14 H 4.225569 2.603593 2.493347 0.000000 15 C 3.793085 4.198982 3.284140 3.664654 0.000000 16 C 4.187119 3.797129 2.732518 2.557245 1.408397 17 C 5.350292 4.840255 4.047025 2.944284 2.329960 18 O 5.659883 5.649193 4.993468 4.098847 2.360248 19 C 4.850111 5.349389 4.663339 4.451026 1.489356 20 O 5.444632 6.290150 5.720039 5.591951 2.503567 21 O 6.291311 5.427803 4.718342 3.093064 3.538509 22 H 3.659630 4.432683 3.373502 4.407114 1.092759 23 H 4.403293 3.669631 2.236498 2.492333 2.233949 16 17 18 19 20 16 C 0.000000 17 C 1.489136 0.000000 18 O 2.360079 1.409184 0.000000 19 C 2.329799 2.279532 1.409006 0.000000 20 O 3.538335 3.407387 2.234999 1.220566 0.000000 21 O 2.503400 1.220604 2.235295 3.407448 4.439799 22 H 2.235420 3.348872 3.343080 2.249989 2.931151 23 H 1.092761 2.251343 3.344281 3.349007 4.536058 21 22 23 21 O 0.000000 22 H 4.535948 0.000000 23 H 2.933074 2.697884 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 -0.844006 0.685733 1.441879 2 6 0 -0.852674 -0.711402 1.432309 3 6 0 -1.308283 -1.359750 0.286522 4 6 0 -2.399545 -0.753781 -0.528526 5 6 0 -2.401802 0.769009 -0.506104 6 6 0 -1.297673 1.353843 0.306515 7 1 0 -0.343071 1.233393 2.254536 8 1 0 -0.364249 -1.275333 2.241506 9 1 0 -1.162115 -2.446621 0.174004 10 1 0 -2.339147 -1.121153 -1.587411 11 1 0 -3.378046 -1.129135 -0.116569 12 1 0 -3.372210 1.127971 -0.061277 13 1 0 -2.364558 1.168726 -1.554271 14 1 0 -1.139427 2.440155 0.206213 15 6 0 0.279927 -0.705684 -1.026191 16 6 0 0.275606 0.702707 -1.026045 17 6 0 1.464556 1.142092 -0.244467 18 8 0 2.157194 0.004432 0.215733 19 6 0 1.470427 -1.137432 -0.242302 20 8 0 1.954012 -2.215999 0.062036 21 8 0 1.942491 2.223783 0.057853 22 1 0 -0.137176 -1.352796 -1.801687 23 1 0 -0.148777 1.345062 -1.801548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573803 0.8579805 0.6509743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6023538973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514944913117E-01 A.U. after 14 cycles Convg = 0.4537D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283091 -0.000097945 0.000031549 2 6 0.000085275 0.000086630 -0.000023026 3 6 -0.000041758 -0.000037755 0.000050714 4 6 0.000100396 -0.000029754 -0.000046256 5 6 0.000165077 0.000164677 0.000112883 6 6 -0.000116773 -0.000072553 -0.000259949 7 1 0.000027628 0.000026410 0.000058787 8 1 -0.000052918 -0.000118175 -0.000066150 9 1 0.000048701 0.000056169 0.000062204 10 1 -0.000000020 -0.000018152 0.000022178 11 1 0.000027547 -0.000007830 -0.000015085 12 1 -0.000190763 0.000039831 0.000028270 13 1 0.000138442 -0.000072906 -0.000013758 14 1 0.000047571 0.000096370 0.000089477 15 6 0.000261982 0.000021701 0.000139510 16 6 0.000160808 0.000020098 -0.000012663 17 6 0.000029283 -0.000133173 0.000014462 18 8 0.000011617 0.000160370 0.000092752 19 6 -0.000045233 0.000047667 -0.000079675 20 8 -0.000056328 0.000037593 -0.000052937 21 8 -0.000008323 -0.000142920 0.000028559 22 1 -0.000241220 -0.000121521 -0.000087409 23 1 -0.000067900 0.000095169 -0.000074437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283091 RMS 0.000101168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557686 RMS 0.000093700 Search for a saddle point. Step number 65 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Eigenvalues --- -0.59034 0.00148 0.00833 0.01021 0.01180 Eigenvalues --- 0.01325 0.01561 0.02076 0.02613 0.02930 Eigenvalues --- 0.03543 0.03957 0.04188 0.04758 0.05101 Eigenvalues --- 0.05464 0.05811 0.05975 0.06786 0.07393 Eigenvalues --- 0.07698 0.08855 0.09325 0.09551 0.09747 Eigenvalues --- 0.10511 0.10998 0.11523 0.12490 0.12920 Eigenvalues --- 0.15015 0.16521 0.19844 0.21135 0.21894 Eigenvalues --- 0.24506 0.26452 0.28330 0.28725 0.30798 Eigenvalues --- 0.32119 0.32750 0.32972 0.33314 0.34790 Eigenvalues --- 0.35159 0.35594 0.35779 0.36346 0.36553 Eigenvalues --- 0.38399 0.40115 0.42425 0.46448 0.50890 Eigenvalues --- 0.56135 0.72894 0.76167 0.89157 1.19158 Eigenvalues --- 1.21102 1.23408 2.687131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58690 0.32548 -0.26386 -0.21584 -0.18376 R1 D24 A29 D21 D26 1 0.17846 0.15753 0.14455 -0.13925 0.13405 RFO step: Lambda0=6.091909305D-08 Lambda=-8.67599763D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622370 RMS(Int)= 0.00002380 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 0.00009 0.00000 0.00007 0.00008 2.64039 R2 2.63292 -0.00005 0.00000 -0.00034 -0.00034 2.63258 R3 2.07980 -0.00001 0.00000 0.00012 0.00012 2.07991 R4 2.63260 -0.00006 0.00000 0.00033 0.00033 2.63293 R5 2.07988 0.00000 0.00000 -0.00010 -0.00010 2.07978 R6 2.81712 -0.00009 0.00000 -0.00101 -0.00102 2.81611 R7 2.08326 -0.00002 0.00000 -0.00007 -0.00007 2.08319 R8 4.52437 -0.00001 0.00000 -0.00006 -0.00006 4.52431 R9 2.87797 0.00002 0.00000 0.00067 0.00067 2.87864 R10 2.12108 0.00001 0.00000 -0.00015 -0.00015 2.12093 R11 2.12799 -0.00001 0.00000 0.00018 0.00018 2.12817 R12 2.81657 -0.00002 0.00000 -0.00051 -0.00051 2.81605 R13 2.12829 0.00002 0.00000 0.00008 0.00008 2.12836 R14 2.12106 -0.00013 0.00000 -0.00040 -0.00040 2.12066 R15 2.08314 0.00000 0.00000 0.00002 0.00002 2.08316 R16 2.66149 0.00008 0.00000 -0.00002 -0.00002 2.66147 R17 2.81447 -0.00001 0.00000 0.00012 0.00012 2.81460 R18 2.06502 0.00019 0.00000 -0.00022 -0.00022 2.06479 R19 2.81406 -0.00004 0.00000 -0.00026 -0.00026 2.81380 R20 2.06502 0.00010 0.00000 0.00031 0.00031 2.06533 R21 2.66297 -0.00023 0.00000 -0.00060 -0.00060 2.66238 R22 2.30661 -0.00012 0.00000 -0.00009 -0.00009 2.30651 R23 2.66263 -0.00013 0.00000 -0.00040 -0.00040 2.66223 R24 2.30654 -0.00007 0.00000 -0.00004 -0.00004 2.30649 A1 2.06224 0.00014 0.00000 0.00098 0.00097 2.06322 A2 2.10072 -0.00008 0.00000 -0.00070 -0.00070 2.10002 A3 2.10748 -0.00005 0.00000 -0.00040 -0.00040 2.10708 A4 2.06353 -0.00008 0.00000 -0.00090 -0.00091 2.06262 A5 2.09967 0.00012 0.00000 0.00119 0.00120 2.10087 A6 2.10757 -0.00004 0.00000 -0.00022 -0.00022 2.10735 A7 2.09428 -0.00004 0.00000 -0.00089 -0.00090 2.09337 A8 2.09372 0.00008 0.00000 0.00011 0.00011 2.09383 A9 2.16040 -0.00023 0.00000 0.00001 0.00001 2.16040 A10 2.02863 -0.00004 0.00000 0.00042 0.00043 2.02906 A11 1.45053 0.00018 0.00000 0.00067 0.00068 1.45121 A12 1.41920 0.00005 0.00000 0.00045 0.00045 1.41966 A13 1.98174 0.00011 0.00000 -0.00015 -0.00018 1.98156 A14 1.92128 -0.00003 0.00000 0.00034 0.00034 1.92162 A15 1.87609 -0.00006 0.00000 -0.00100 -0.00100 1.87510 A16 1.91903 -0.00004 0.00000 0.00122 0.00123 1.92025 A17 1.90352 0.00000 0.00000 -0.00076 -0.00075 1.90276 A18 1.85749 0.00002 0.00000 0.00032 0.00032 1.85781 A19 1.98152 -0.00004 0.00000 0.00034 0.00032 1.98184 A20 1.90264 0.00003 0.00000 -0.00030 -0.00030 1.90234 A21 1.92014 -0.00002 0.00000 0.00065 0.00066 1.92080 A22 1.87328 0.00010 0.00000 0.00150 0.00151 1.87479 A23 1.92285 -0.00004 0.00000 -0.00139 -0.00138 1.92147 A24 1.85868 -0.00004 0.00000 -0.00085 -0.00086 1.85782 A25 2.09132 -0.00010 0.00000 0.00133 0.00131 2.09264 A26 2.09434 0.00007 0.00000 0.00067 0.00067 2.09501 A27 2.03020 0.00002 0.00000 -0.00083 -0.00082 2.02938 A28 1.86741 -0.00010 0.00000 -0.00018 -0.00018 1.86723 A29 2.20320 0.00022 0.00000 -0.00115 -0.00115 2.20205 A30 2.10245 -0.00012 0.00000 0.00085 0.00085 2.10330 A31 1.86781 -0.00005 0.00000 -0.00015 -0.00015 1.86766 A32 2.20055 0.00010 0.00000 0.00069 0.00069 2.20123 A33 2.10494 -0.00007 0.00000 -0.00028 -0.00028 2.10466 A34 1.90247 0.00009 0.00000 0.00032 0.00032 1.90279 A35 2.35195 0.00002 0.00000 0.00063 0.00063 2.35258 A36 2.02873 -0.00011 0.00000 -0.00094 -0.00094 2.02779 A37 1.88444 -0.00002 0.00000 -0.00009 -0.00009 1.88435 A38 1.90263 0.00008 0.00000 0.00011 0.00011 1.90274 A39 2.35194 -0.00001 0.00000 0.00020 0.00020 2.35214 A40 2.02857 -0.00007 0.00000 -0.00031 -0.00031 2.02827 A41 1.12570 -0.00056 0.00000 -0.00124 -0.00124 1.12446 D1 0.00513 0.00001 0.00000 -0.00256 -0.00257 0.00257 D2 2.97937 -0.00001 0.00000 -0.00215 -0.00215 2.97723 D3 -2.96692 -0.00003 0.00000 -0.00169 -0.00169 -2.96861 D4 0.00732 -0.00006 0.00000 -0.00127 -0.00127 0.00605 D5 0.59042 0.00000 0.00000 -0.00230 -0.00231 0.58812 D6 -2.95112 -0.00005 0.00000 0.00082 0.00082 -2.95031 D7 -2.72139 0.00004 0.00000 -0.00321 -0.00322 -2.72461 D8 0.02025 -0.00001 0.00000 -0.00009 -0.00009 0.02015 D9 -0.58860 0.00002 0.00000 -0.00145 -0.00145 -0.59004 D10 2.95110 0.00003 0.00000 -0.00050 -0.00050 2.95060 D11 1.20346 0.00006 0.00000 -0.00122 -0.00122 1.20224 D12 2.72114 0.00003 0.00000 -0.00201 -0.00201 2.71913 D13 -0.02235 0.00005 0.00000 -0.00106 -0.00106 -0.02341 D14 -1.76999 0.00008 0.00000 -0.00178 -0.00178 -1.77177 D15 0.55053 -0.00003 0.00000 0.01040 0.01039 0.56093 D16 2.71043 -0.00003 0.00000 0.01214 0.01214 2.72257 D17 -1.55647 -0.00006 0.00000 0.01214 0.01214 -1.54433 D18 -2.97483 -0.00002 0.00000 0.00942 0.00942 -2.96541 D19 -0.81493 -0.00002 0.00000 0.01117 0.01117 -0.80376 D20 1.20135 -0.00005 0.00000 0.01117 0.01117 1.21252 D21 -1.63522 0.00014 0.00000 0.01020 0.01020 -1.62502 D22 0.52468 0.00014 0.00000 0.01195 0.01194 0.53663 D23 2.54096 0.00011 0.00000 0.01195 0.01195 2.55291 D24 -0.12084 0.00020 0.00000 0.00406 0.00406 -0.11677 D25 2.00264 0.00022 0.00000 0.00343 0.00343 2.00607 D26 -2.22176 0.00012 0.00000 0.00361 0.00361 -2.21814 D27 0.01811 0.00007 0.00000 -0.01406 -0.01406 0.00405 D28 -2.06905 -0.00005 0.00000 -0.01597 -0.01597 -2.08502 D29 2.18200 -0.00001 0.00000 -0.01513 -0.01513 2.16687 D30 -2.14302 0.00007 0.00000 -0.01532 -0.01532 -2.15834 D31 2.05300 -0.00006 0.00000 -0.01723 -0.01723 2.03577 D32 0.02088 -0.00002 0.00000 -0.01639 -0.01639 0.00448 D33 2.10960 0.00007 0.00000 -0.01596 -0.01597 2.09364 D34 0.02244 -0.00005 0.00000 -0.01787 -0.01787 0.00456 D35 -2.00969 -0.00002 0.00000 -0.01703 -0.01704 -2.02673 D36 -0.57724 -0.00002 0.00000 0.01122 0.01122 -0.56602 D37 2.95008 0.00002 0.00000 0.00790 0.00790 2.95797 D38 1.52657 0.00007 0.00000 0.01209 0.01208 1.53866 D39 -1.22930 0.00011 0.00000 0.00876 0.00876 -1.22053 D40 -2.73966 0.00006 0.00000 0.01118 0.01119 -2.72847 D41 0.78766 0.00010 0.00000 0.00786 0.00786 0.79552 D42 0.00184 0.00002 0.00000 -0.00084 -0.00084 0.00100 D43 2.65235 -0.00006 0.00000 -0.00044 -0.00044 2.65192 D44 -2.64728 0.00008 0.00000 -0.00016 -0.00016 -2.64743 D45 0.00324 0.00000 0.00000 0.00025 0.00025 0.00348 D46 0.00180 0.00001 0.00000 0.00018 0.00018 0.00198 D47 -3.12988 0.00000 0.00000 -0.00038 -0.00038 -3.13026 D48 2.68507 0.00007 0.00000 -0.00112 -0.00112 2.68396 D49 -0.44661 0.00006 0.00000 -0.00168 -0.00168 -0.44828 D50 -1.92982 -0.00004 0.00000 -0.00381 -0.00381 -1.93364 D51 1.76397 0.00000 0.00000 -0.00268 -0.00268 1.76129 D52 -0.00491 -0.00004 0.00000 0.00125 0.00125 -0.00367 D53 3.12831 -0.00004 0.00000 0.00086 0.00086 3.12916 D54 -2.68779 -0.00003 0.00000 0.00054 0.00054 -2.68725 D55 0.44543 -0.00003 0.00000 0.00015 0.00015 0.44558 D56 0.00604 0.00005 0.00000 -0.00113 -0.00113 0.00490 D57 -3.12893 0.00005 0.00000 -0.00083 -0.00083 -3.12976 D58 -0.00489 -0.00004 0.00000 0.00061 0.00061 -0.00428 D59 3.12886 -0.00003 0.00000 0.00105 0.00105 3.12991 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.027792 0.001800 NO RMS Displacement 0.006226 0.001200 NO Predicted change in Energy=-4.329421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983250 0.658286 -1.129845 2 6 0 1.381813 -0.518238 -0.490155 3 6 0 0.414051 -1.262333 0.181414 4 6 0 -0.717555 -0.570293 0.860606 5 6 0 -1.149366 0.714950 0.166229 6 6 0 -0.358965 1.024503 -1.058563 7 1 0 1.675304 1.186522 -1.803225 8 1 0 2.392578 -0.923408 -0.649704 9 1 0 0.650720 -2.277508 0.540081 10 1 0 -1.592326 -1.266556 0.958886 11 1 0 -0.384291 -0.327182 1.908515 12 1 0 -1.019470 1.577828 0.878324 13 1 0 -2.242866 0.669612 -0.081850 14 1 0 -0.743219 1.838880 -1.694441 15 6 0 -0.733040 -1.821857 -1.561736 16 6 0 -1.142930 -0.635691 -2.200925 17 6 0 -0.324097 -0.501832 -3.437333 18 8 0 0.561215 -1.594495 -3.522314 19 6 0 0.340551 -2.420629 -2.402714 20 8 0 1.026282 -3.427885 -2.332461 21 8 0 -0.267910 0.308944 -4.347958 22 1 0 -1.349200 -2.452795 -0.916655 23 1 0 -2.134051 -0.179370 -2.138146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394194 1.393286 0.000000 4 C 2.892065 2.496921 1.490220 0.000000 5 C 2.496211 2.891100 2.520744 1.523309 0.000000 6 C 1.393103 2.394461 2.713801 2.520947 1.490192 7 H 1.100643 2.171750 3.395062 3.988506 3.475614 8 H 2.172210 1.100575 2.172601 3.475436 3.986895 9 H 3.393834 2.165851 1.102377 2.211221 3.512105 10 H 3.834241 3.391932 2.151751 1.122348 2.179652 11 H 3.474615 2.984836 2.120079 1.126179 2.169548 12 H 2.981474 3.468773 3.256867 2.169307 1.126282 13 H 3.392085 3.836143 3.295592 2.179946 1.122203 14 H 2.166395 3.394417 3.804685 3.511843 2.211395 15 C 3.046849 2.705608 2.160431 2.726609 3.097512 16 C 2.709655 3.052025 2.914174 3.091633 2.725379 17 C 2.894742 3.405328 3.770750 4.316454 3.891951 18 O 3.313163 3.320497 3.721504 4.679128 4.675999 19 C 3.393078 2.891574 2.832803 3.897768 4.318701 20 O 4.259686 3.462158 3.374020 4.626281 5.304712 21 O 3.470403 4.276501 4.842437 5.301357 4.617325 22 H 3.894175 3.373847 2.394162 2.664854 3.353681 23 H 3.381702 3.897693 3.611924 3.339431 2.660744 6 7 8 9 10 6 C 0.000000 7 H 2.172331 0.000000 8 H 3.395955 2.509362 0.000000 9 H 3.805049 4.305852 2.506640 0.000000 10 H 3.292450 4.931963 4.311006 2.495733 0.000000 11 H 3.260559 4.506690 3.822430 2.597620 1.800991 12 H 2.119898 3.821732 4.498124 4.215158 2.902615 13 H 2.151511 4.310729 4.934320 4.176740 2.292396 14 H 1.102362 2.507321 4.307543 4.886799 4.171913 15 C 2.914598 3.861189 3.377648 2.557352 2.720343 16 C 2.162369 3.379508 3.871548 3.664131 3.253360 17 C 2.826563 3.085199 3.915217 4.463531 4.638959 18 O 3.711597 3.454058 3.472195 4.120385 4.982613 19 C 3.763642 3.892620 3.086346 2.962555 4.045770 20 O 4.833785 4.689783 3.312225 3.117035 4.728786 21 O 3.367557 3.319923 4.719531 5.605938 5.692001 22 H 3.618329 4.814381 4.051073 2.480420 2.232471 23 H 2.401196 4.060668 4.822802 4.396594 3.326717 11 12 13 14 15 11 H 0.000000 12 H 2.256947 0.000000 13 H 2.899905 1.800968 0.000000 14 H 4.219235 2.600689 2.493306 0.000000 15 C 3.794512 4.194496 3.267576 3.663155 0.000000 16 C 4.190251 3.794296 2.721057 2.557303 1.408389 17 C 5.349039 4.840808 4.038962 2.948265 2.329713 18 O 5.656321 5.650470 4.982554 4.102527 2.360224 19 C 4.847125 5.348133 4.648661 4.451924 1.489420 20 O 5.439664 6.288990 5.704565 5.592585 2.503709 21 O 6.289806 5.430371 4.714892 3.099641 3.538318 22 H 3.664814 4.424545 3.353351 4.403480 1.092642 23 H 4.411233 3.664578 2.227322 2.490908 2.234467 16 17 18 19 20 16 C 0.000000 17 C 1.488997 0.000000 18 O 2.359976 1.408868 0.000000 19 C 2.329687 2.279029 1.408792 0.000000 20 O 3.538238 3.406765 2.234582 1.220543 0.000000 21 O 2.503547 1.220555 2.234327 3.406577 4.438587 22 H 2.234673 3.348270 3.343027 2.250482 2.932273 23 H 1.092927 2.251178 3.344093 3.349163 4.536332 21 22 23 21 O 0.000000 22 H 4.535442 0.000000 23 H 2.933292 2.697498 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 0.843258 -0.688579 1.440958 2 6 0 0.850137 0.708613 1.432691 3 6 0 1.307756 1.357568 0.287839 4 6 0 2.402362 0.752802 -0.522624 5 6 0 2.398155 -0.770450 -0.510108 6 6 0 1.297118 -1.356154 0.305577 7 1 0 0.342343 -1.237000 2.253198 8 1 0 0.359874 1.272270 2.240898 9 1 0 1.160441 2.444189 0.174756 10 1 0 2.352896 1.128551 -1.579048 11 1 0 3.378769 1.120628 -0.098815 12 1 0 3.370809 -1.136187 -0.075721 13 1 0 2.351300 -1.163766 -1.560083 14 1 0 1.139489 -2.442476 0.204284 15 6 0 -0.276721 0.703442 -1.027081 16 6 0 -0.277116 -0.704947 -1.026171 17 6 0 -1.467079 -1.139672 -0.243794 18 8 0 -2.156591 0.000162 0.214748 19 6 0 -1.466152 1.139357 -0.243753 20 8 0 -1.946376 2.219469 0.060334 21 8 0 -1.948745 -2.219117 0.060426 22 1 0 0.142584 1.347651 -1.803641 23 1 0 0.144889 -1.349845 -1.801096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577404 0.8585509 0.6513453 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6645886488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514976049281E-01 A.U. after 18 cycles Convg = 0.8145D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103103 -0.000113442 -0.000083884 2 6 -0.000113028 0.000232645 0.000033991 3 6 0.000179241 -0.000246017 -0.000196483 4 6 -0.000114771 0.000336585 0.000051583 5 6 0.000145395 0.000074444 0.000490512 6 6 -0.000218966 -0.000188482 -0.000362478 7 1 0.000023721 0.000056826 0.000077968 8 1 -0.000037663 -0.000049667 -0.000118011 9 1 0.000100102 0.000029392 0.000107417 10 1 -0.000055683 0.000067295 -0.000065911 11 1 -0.000045443 -0.000041309 0.000024359 12 1 -0.000095744 0.000008537 -0.000025761 13 1 -0.000074860 -0.000141196 0.000067865 14 1 0.000138118 0.000130327 0.000075273 15 6 0.000228960 -0.000116433 0.000108441 16 6 0.000142247 0.000251294 0.000043823 17 6 -0.000079372 0.000027329 -0.000134892 18 8 0.000202265 0.000007199 0.000075658 19 6 -0.000078465 -0.000110418 0.000012663 20 8 -0.000028351 -0.000097217 0.000007210 21 8 -0.000103206 0.000094765 -0.000074639 22 1 -0.000246564 -0.000210222 -0.000010184 23 1 0.000028964 -0.000002235 -0.000104520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490512 RMS 0.000142197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000429796 RMS 0.000118918 Search for a saddle point. Step number 66 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Eigenvalues --- -0.58962 0.00144 0.00845 0.01043 0.01204 Eigenvalues --- 0.01366 0.01579 0.02013 0.02572 0.02897 Eigenvalues --- 0.03557 0.04046 0.04246 0.04754 0.05015 Eigenvalues --- 0.05481 0.05809 0.05975 0.06820 0.07406 Eigenvalues --- 0.07728 0.08882 0.09367 0.09564 0.09747 Eigenvalues --- 0.10537 0.10869 0.11534 0.12488 0.12942 Eigenvalues --- 0.14736 0.16513 0.19878 0.21136 0.21903 Eigenvalues --- 0.24509 0.26504 0.28345 0.28733 0.30809 Eigenvalues --- 0.32123 0.32755 0.32977 0.33335 0.34796 Eigenvalues --- 0.35184 0.35674 0.35763 0.36358 0.36560 Eigenvalues --- 0.38416 0.40112 0.42470 0.46461 0.50790 Eigenvalues --- 0.56120 0.72909 0.76153 0.89192 1.19200 Eigenvalues --- 1.21103 1.23439 2.603431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58747 0.32458 -0.26372 -0.21495 -0.18392 R1 D24 A29 D21 D26 1 0.17829 0.15396 0.14667 -0.13942 0.12920 RFO step: Lambda0=3.522231484D-08 Lambda=-3.13889399D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106780 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 -0.00001 0.00000 0.00005 0.00005 2.64044 R2 2.63258 0.00014 0.00000 0.00006 0.00006 2.63264 R3 2.07991 -0.00001 0.00000 -0.00006 -0.00006 2.07985 R4 2.63293 0.00002 0.00000 -0.00030 -0.00030 2.63263 R5 2.07978 0.00000 0.00000 0.00009 0.00009 2.07988 R6 2.81611 0.00033 0.00000 0.00061 0.00061 2.81671 R7 2.08319 0.00003 0.00000 0.00003 0.00003 2.08322 R8 4.52431 0.00006 0.00000 0.00198 0.00198 4.52629 R9 2.87864 -0.00025 0.00000 -0.00056 -0.00056 2.87807 R10 2.12093 0.00000 0.00000 0.00005 0.00005 2.12098 R11 2.12817 0.00000 0.00000 -0.00005 -0.00005 2.12812 R12 2.81605 0.00027 0.00000 0.00041 0.00041 2.81647 R13 2.12836 -0.00002 0.00000 -0.00012 -0.00012 2.12825 R14 2.12066 0.00006 0.00000 0.00033 0.00033 2.12099 R15 2.08316 0.00000 0.00000 0.00003 0.00003 2.08319 R16 2.66147 0.00026 0.00000 0.00005 0.00005 2.66152 R17 2.81460 0.00002 0.00000 -0.00013 -0.00013 2.81447 R18 2.06479 0.00025 0.00000 0.00003 0.00003 2.06483 R19 2.81380 0.00005 0.00000 0.00017 0.00017 2.81397 R20 2.06533 -0.00003 0.00000 -0.00010 -0.00010 2.06523 R21 2.66238 0.00016 0.00000 0.00057 0.00057 2.66295 R22 2.30651 0.00011 0.00000 0.00006 0.00006 2.30658 R23 2.66223 0.00011 0.00000 0.00031 0.00031 2.66254 R24 2.30649 0.00006 0.00000 0.00006 0.00006 2.30655 A1 2.06322 0.00004 0.00000 -0.00037 -0.00037 2.06285 A2 2.10002 -0.00002 0.00000 0.00031 0.00031 2.10033 A3 2.10708 -0.00001 0.00000 0.00013 0.00013 2.10721 A4 2.06262 0.00002 0.00000 0.00051 0.00051 2.06314 A5 2.10087 -0.00001 0.00000 -0.00084 -0.00084 2.10003 A6 2.10735 -0.00001 0.00000 0.00010 0.00010 2.10745 A7 2.09337 -0.00014 0.00000 -0.00002 -0.00002 2.09335 A8 2.09383 0.00014 0.00000 0.00008 0.00008 2.09391 A9 2.16040 -0.00022 0.00000 -0.00080 -0.00080 2.15960 A10 2.02906 -0.00003 0.00000 0.00008 0.00008 2.02914 A11 1.45121 0.00029 0.00000 -0.00029 -0.00029 1.45091 A12 1.41966 -0.00001 0.00000 0.00081 0.00081 1.42047 A13 1.98156 0.00016 0.00000 0.00023 0.00023 1.98179 A14 1.92162 0.00002 0.00000 0.00012 0.00012 1.92174 A15 1.87510 -0.00006 0.00000 0.00009 0.00009 1.87518 A16 1.92025 -0.00013 0.00000 -0.00090 -0.00090 1.91936 A17 1.90276 -0.00002 0.00000 0.00049 0.00049 1.90325 A18 1.85781 0.00002 0.00000 -0.00001 -0.00001 1.85779 A19 1.98184 -0.00008 0.00000 -0.00006 -0.00006 1.98177 A20 1.90234 0.00005 0.00000 0.00059 0.00059 1.90293 A21 1.92080 -0.00010 0.00000 -0.00077 -0.00077 1.92003 A22 1.87479 0.00006 0.00000 -0.00034 -0.00034 1.87445 A23 1.92147 0.00009 0.00000 0.00049 0.00049 1.92197 A24 1.85782 -0.00002 0.00000 0.00012 0.00012 1.85794 A25 2.09264 -0.00005 0.00000 0.00038 0.00038 2.09302 A26 2.09501 -0.00005 0.00000 -0.00107 -0.00107 2.09393 A27 2.02938 0.00006 0.00000 0.00008 0.00008 2.02946 A28 1.86723 -0.00006 0.00000 0.00017 0.00017 1.86739 A29 2.20205 0.00037 0.00000 -0.00011 -0.00011 2.20194 A30 2.10330 -0.00031 0.00000 -0.00002 -0.00002 2.10327 A31 1.86766 0.00005 0.00000 0.00013 0.00013 1.86779 A32 2.20123 0.00004 0.00000 -0.00036 -0.00036 2.20088 A33 2.10466 -0.00013 0.00000 -0.00029 -0.00029 2.10437 A34 1.90279 -0.00006 0.00000 -0.00029 -0.00029 1.90250 A35 2.35258 -0.00008 0.00000 -0.00042 -0.00042 2.35216 A36 2.02779 0.00014 0.00000 0.00071 0.00071 2.02849 A37 1.88435 0.00003 0.00000 0.00010 0.00010 1.88444 A38 1.90274 0.00003 0.00000 -0.00010 -0.00010 1.90264 A39 2.35214 -0.00007 0.00000 -0.00010 -0.00010 2.35204 A40 2.02827 0.00003 0.00000 0.00021 0.00021 2.02848 A41 1.12446 -0.00043 0.00000 0.00009 0.00009 1.12455 D1 0.00257 0.00006 0.00000 -0.00080 -0.00080 0.00177 D2 2.97723 0.00004 0.00000 -0.00227 -0.00227 2.97496 D3 -2.96861 -0.00002 0.00000 -0.00129 -0.00129 -2.96990 D4 0.00605 -0.00004 0.00000 -0.00276 -0.00276 0.00329 D5 0.58812 0.00003 0.00000 -0.00005 -0.00005 0.58806 D6 -2.95031 -0.00006 0.00000 -0.00177 -0.00177 -2.95207 D7 -2.72461 0.00011 0.00000 0.00046 0.00046 -2.72415 D8 0.02015 0.00002 0.00000 -0.00126 -0.00126 0.01890 D9 -0.59004 -0.00001 0.00000 0.00124 0.00124 -0.58881 D10 2.95060 0.00006 0.00000 0.00084 0.00084 2.95144 D11 1.20224 0.00012 0.00000 0.00021 0.00021 1.20244 D12 2.71913 0.00001 0.00000 0.00280 0.00280 2.72193 D13 -0.02341 0.00009 0.00000 0.00240 0.00240 -0.02101 D14 -1.77177 0.00014 0.00000 0.00177 0.00177 -1.77000 D15 0.56093 -0.00002 0.00000 -0.00053 -0.00053 0.56040 D16 2.72257 -0.00006 0.00000 -0.00144 -0.00144 2.72113 D17 -1.54433 -0.00006 0.00000 -0.00134 -0.00134 -1.54567 D18 -2.96541 -0.00005 0.00000 -0.00014 -0.00014 -2.96555 D19 -0.80376 -0.00009 0.00000 -0.00105 -0.00105 -0.80482 D20 1.21252 -0.00009 0.00000 -0.00095 -0.00095 1.21156 D21 -1.62502 0.00010 0.00000 0.00061 0.00061 -1.62440 D22 0.53663 0.00006 0.00000 -0.00030 -0.00030 0.53633 D23 2.55291 0.00006 0.00000 -0.00020 -0.00020 2.55271 D24 -0.11677 0.00036 0.00000 0.00094 0.00094 -0.11583 D25 2.00607 0.00034 0.00000 0.00049 0.00049 2.00656 D26 -2.21814 0.00024 0.00000 0.00046 0.00046 -2.21769 D27 0.00405 0.00006 0.00000 -0.00051 -0.00051 0.00354 D28 -2.08502 0.00000 0.00000 -0.00046 -0.00046 -2.08548 D29 2.16687 0.00004 0.00000 -0.00050 -0.00050 2.16637 D30 -2.15834 0.00002 0.00000 -0.00015 -0.00015 -2.15849 D31 2.03577 -0.00005 0.00000 -0.00010 -0.00010 2.03567 D32 0.00448 0.00000 0.00000 -0.00015 -0.00015 0.00433 D33 2.09364 0.00008 0.00000 0.00009 0.00009 2.09372 D34 0.00456 0.00001 0.00000 0.00014 0.00014 0.00471 D35 -2.02673 0.00005 0.00000 0.00009 0.00009 -2.02663 D36 -0.56602 -0.00007 0.00000 0.00070 0.00070 -0.56532 D37 2.95797 0.00004 0.00000 0.00261 0.00261 2.96059 D38 1.53866 0.00000 0.00000 0.00117 0.00117 1.53983 D39 -1.22053 0.00011 0.00000 0.00308 0.00308 -1.21745 D40 -2.72847 0.00006 0.00000 0.00138 0.00138 -2.72709 D41 0.79552 0.00017 0.00000 0.00329 0.00329 0.79881 D42 0.00100 0.00003 0.00000 0.00062 0.00062 0.00162 D43 2.65192 -0.00009 0.00000 -0.00051 -0.00051 2.65141 D44 -2.64743 0.00013 0.00000 0.00053 0.00053 -2.64690 D45 0.00348 0.00002 0.00000 -0.00059 -0.00059 0.00289 D46 0.00198 0.00001 0.00000 -0.00174 -0.00174 0.00024 D47 -3.13026 -0.00002 0.00000 -0.00309 -0.00309 -3.13335 D48 2.68396 0.00013 0.00000 -0.00170 -0.00170 2.68226 D49 -0.44828 0.00010 0.00000 -0.00305 -0.00305 -0.45133 D50 -1.93364 0.00004 0.00000 0.00069 0.00069 -1.93295 D51 1.76129 0.00006 0.00000 0.00055 0.00055 1.76185 D52 -0.00367 -0.00006 0.00000 0.00070 0.00070 -0.00297 D53 3.12916 -0.00005 0.00000 0.00113 0.00113 3.13029 D54 -2.68725 0.00000 0.00000 0.00178 0.00178 -2.68547 D55 0.44558 0.00000 0.00000 0.00221 0.00221 0.44780 D56 0.00490 0.00006 0.00000 -0.00179 -0.00179 0.00311 D57 -3.12976 0.00006 0.00000 -0.00213 -0.00213 -3.13189 D58 -0.00428 -0.00005 0.00000 0.00218 0.00218 -0.00210 D59 3.12991 -0.00002 0.00000 0.00324 0.00324 3.13316 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.004659 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-1.551711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983322 0.658696 -1.129731 2 6 0 1.381684 -0.518086 -0.490329 3 6 0 0.414564 -1.262111 0.181908 4 6 0 -0.717482 -0.569986 0.860987 5 6 0 -1.149766 0.714714 0.166551 6 6 0 -0.358974 1.024680 -1.058151 7 1 0 1.675392 1.187489 -1.802603 8 1 0 2.391907 -0.923827 -0.652170 9 1 0 0.651636 -2.277073 0.540956 10 1 0 -1.592503 -1.266059 0.958685 11 1 0 -0.384711 -0.327180 1.909095 12 1 0 -1.020824 1.578076 0.878133 13 1 0 -2.243373 0.667897 -0.081579 14 1 0 -0.741998 1.840489 -1.692964 15 6 0 -0.732985 -1.822039 -1.562083 16 6 0 -1.142078 -0.635449 -2.201049 17 6 0 -0.323915 -0.502259 -3.438083 18 8 0 0.559711 -1.596610 -3.523901 19 6 0 0.340062 -2.421616 -2.403065 20 8 0 1.026779 -3.428135 -2.331370 21 8 0 -0.267287 0.309338 -4.347994 22 1 0 -1.349620 -2.452532 -0.916991 23 1 0 -2.133062 -0.178964 -2.138223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397263 0.000000 3 C 2.394448 1.393125 0.000000 4 C 2.892292 2.497048 1.490541 0.000000 5 C 2.496707 2.891284 2.520952 1.523012 0.000000 6 C 1.393136 2.394252 2.713950 2.520829 1.490411 7 H 1.100609 2.171938 3.395366 3.988644 3.476004 8 H 2.171764 1.100623 2.172558 3.476083 3.987301 9 H 3.394105 2.165769 1.102391 2.211572 3.512267 10 H 3.834193 3.391886 2.152142 1.122374 2.178751 11 H 3.475331 2.985603 2.120403 1.126154 2.169634 12 H 2.982177 3.469673 3.257566 2.169443 1.126219 13 H 3.392678 3.835971 3.295297 2.179249 1.122380 14 H 2.165778 3.393999 3.805116 3.511931 2.211660 15 C 3.047405 2.705693 2.161456 2.727479 3.097902 16 C 2.709217 3.051182 2.914502 3.092027 2.725533 17 C 2.895716 3.405668 3.771878 4.317579 3.893127 18 O 3.316308 3.322862 3.723705 4.681070 4.678030 19 C 3.394626 2.892571 2.834094 3.898842 4.319616 20 O 4.260048 3.461759 3.373875 4.626295 5.304730 21 O 3.470344 4.276134 4.842973 5.301827 4.617815 22 H 3.894562 3.374040 2.395209 2.665480 3.353424 23 H 3.380913 3.896665 3.612009 3.339464 2.660360 6 7 8 9 10 6 C 0.000000 7 H 2.172409 0.000000 8 H 3.395416 2.508894 0.000000 9 H 3.805266 4.306220 2.506664 0.000000 10 H 3.291916 4.931911 4.311322 2.496559 0.000000 11 H 3.260788 4.507210 3.824352 2.597672 1.800981 12 H 2.119785 3.822105 4.499787 4.215802 2.902139 13 H 2.152196 4.311452 4.934064 4.176299 2.290408 14 H 1.102379 2.506432 4.306514 4.887426 4.171959 15 C 2.915071 3.862044 3.376341 2.558712 2.720691 16 C 2.162290 3.379349 3.869269 3.664824 3.253379 17 C 2.827870 3.086627 3.913403 4.464798 4.639427 18 O 3.714171 3.458152 3.472236 4.122444 4.983459 19 C 3.764891 3.894779 3.085300 2.963989 4.046169 20 O 4.834146 4.690871 3.309811 3.117039 4.728602 21 O 3.367965 3.320266 4.717110 5.606762 5.692005 22 H 3.618330 4.815056 4.050444 2.482221 2.232683 23 H 2.400563 4.060068 4.820635 4.397113 3.326383 11 12 13 14 15 11 H 0.000000 12 H 2.257770 0.000000 13 H 2.899584 1.801138 0.000000 14 H 4.219155 2.599451 2.495128 0.000000 15 C 3.795388 4.195031 3.266947 3.664876 0.000000 16 C 4.190694 3.794174 2.720977 2.559000 1.408414 17 C 5.350389 4.841818 4.039766 2.951051 2.329921 18 O 5.658694 5.652843 4.983458 4.106145 2.360214 19 C 4.848369 5.349375 4.648498 4.454283 1.489354 20 O 5.439648 6.289336 5.703765 5.594151 2.503621 21 O 6.290477 5.430462 4.715483 3.101444 3.538494 22 H 3.665369 4.424521 3.351684 4.404699 1.092660 23 H 4.411290 3.663696 2.226910 2.492289 2.234244 16 17 18 19 20 16 C 0.000000 17 C 1.489088 0.000000 18 O 2.360054 1.409172 0.000000 19 C 2.329795 2.279487 1.408954 0.000000 20 O 3.538364 3.407336 2.234897 1.220574 0.000000 21 O 2.503449 1.220588 2.235105 3.407306 4.439604 22 H 2.234652 3.348364 3.342772 2.250422 2.932498 23 H 1.092874 2.251037 3.343777 3.349025 4.536409 21 22 23 21 O 0.000000 22 H 4.535544 0.000000 23 H 2.933026 2.697091 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 0.843928 -0.689124 1.440967 2 6 0 0.850232 0.708100 1.432704 3 6 0 1.308103 1.357803 0.288572 4 6 0 2.402725 0.753145 -0.522541 5 6 0 2.398592 -0.769817 -0.510970 6 6 0 1.297945 -1.356076 0.305242 7 1 0 0.343895 -1.238034 2.253374 8 1 0 0.357787 1.270787 2.240325 9 1 0 1.160941 2.444533 0.176195 10 1 0 2.352665 1.128607 -1.579066 11 1 0 3.379257 1.121259 -0.099340 12 1 0 3.371279 -1.136392 -0.077528 13 1 0 2.351028 -1.161733 -1.561625 14 1 0 1.141824 -2.442769 0.205417 15 6 0 -0.277262 0.703495 -1.026871 16 6 0 -0.277175 -0.704918 -1.025354 17 6 0 -1.467682 -1.139930 -0.243791 18 8 0 -2.158491 0.000240 0.212894 19 6 0 -1.466916 1.139557 -0.244090 20 8 0 -1.945873 2.219842 0.061497 21 8 0 -1.948218 -2.219761 0.060980 22 1 0 0.142111 1.347430 -1.803647 23 1 0 0.144932 -1.349658 -1.800279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575381 0.8582467 0.6510849 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6248048226 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514989818101E-01 A.U. after 13 cycles Convg = 0.2238D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120332 -0.000117162 0.000031636 2 6 0.000001093 0.000119525 -0.000070428 3 6 0.000013057 -0.000094544 -0.000062920 4 6 0.000047924 0.000068164 0.000016368 5 6 0.000166064 0.000173694 0.000224798 6 6 -0.000126074 -0.000050523 -0.000240091 7 1 0.000021954 0.000034808 0.000054989 8 1 -0.000025118 -0.000050620 -0.000023131 9 1 0.000057880 0.000047241 0.000076570 10 1 -0.000002483 -0.000006581 -0.000037780 11 1 -0.000024550 -0.000030838 0.000011096 12 1 -0.000097449 0.000010319 0.000012750 13 1 0.000036982 -0.000058733 0.000027437 14 1 0.000027570 0.000055482 0.000048220 15 6 0.000161619 -0.000004966 0.000038676 16 6 0.000116151 0.000077701 -0.000018417 17 6 0.000034627 -0.000124548 -0.000041756 18 8 0.000089489 0.000199808 0.000136078 19 6 -0.000013452 0.000031515 -0.000033602 20 8 -0.000111245 -0.000030761 -0.000080855 21 8 -0.000044759 -0.000118185 0.000001509 22 1 -0.000195927 -0.000174765 0.000025215 23 1 -0.000013019 0.000043967 -0.000096363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240091 RMS 0.000089212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000341531 RMS 0.000091389 Search for a saddle point. Step number 67 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Eigenvalues --- -0.58904 0.00165 0.00815 0.00859 0.01193 Eigenvalues --- 0.01356 0.01548 0.02020 0.02530 0.02876 Eigenvalues --- 0.03591 0.04060 0.04329 0.04751 0.05227 Eigenvalues --- 0.05520 0.05791 0.05992 0.06844 0.07545 Eigenvalues --- 0.07735 0.08900 0.09396 0.09641 0.09746 Eigenvalues --- 0.10555 0.10761 0.11546 0.12482 0.12984 Eigenvalues --- 0.14486 0.16518 0.19906 0.21143 0.21975 Eigenvalues --- 0.24516 0.26527 0.28350 0.28734 0.30822 Eigenvalues --- 0.32126 0.32758 0.32982 0.33353 0.34808 Eigenvalues --- 0.35221 0.35747 0.35916 0.36391 0.36575 Eigenvalues --- 0.38426 0.40105 0.42519 0.46472 0.50679 Eigenvalues --- 0.56115 0.72906 0.76139 0.89200 1.19223 Eigenvalues --- 1.21109 1.23506 2.520801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58567 0.32987 -0.26367 -0.21471 -0.18427 R1 D24 A29 D21 D26 1 0.17844 0.15533 0.14690 -0.13776 0.12867 RFO step: Lambda0=4.659661546D-12 Lambda=-1.01278435D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058870 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 0.00003 0.00000 0.00000 0.00000 2.64044 R2 2.63264 0.00003 0.00000 0.00001 0.00001 2.63266 R3 2.07985 0.00000 0.00000 0.00001 0.00001 2.07986 R4 2.63263 -0.00001 0.00000 0.00003 0.00003 2.63266 R5 2.07988 0.00000 0.00000 -0.00001 -0.00001 2.07986 R6 2.81671 0.00004 0.00000 -0.00026 -0.00026 2.81645 R7 2.08322 -0.00001 0.00000 0.00000 0.00000 2.08321 R8 4.52629 0.00006 0.00000 0.00021 0.00021 4.52650 R9 2.87807 -0.00004 0.00000 0.00015 0.00015 2.87823 R10 2.12098 0.00000 0.00000 0.00005 0.00005 2.12103 R11 2.12812 0.00000 0.00000 -0.00004 -0.00004 2.12809 R12 2.81647 0.00006 0.00000 -0.00009 -0.00009 2.81637 R13 2.12825 0.00000 0.00000 -0.00001 -0.00001 2.12824 R14 2.12099 -0.00004 0.00000 -0.00001 -0.00001 2.12098 R15 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 R16 2.66152 0.00012 0.00000 0.00008 0.00008 2.66160 R17 2.81447 0.00000 0.00000 -0.00003 -0.00003 2.81444 R18 2.06483 0.00022 0.00000 -0.00008 -0.00008 2.06475 R19 2.81397 -0.00001 0.00000 0.00001 0.00001 2.81398 R20 2.06523 0.00002 0.00000 0.00004 0.00004 2.06527 R21 2.66295 -0.00019 0.00000 -0.00040 -0.00040 2.66255 R22 2.30658 -0.00008 0.00000 -0.00004 -0.00004 2.30653 R23 2.66254 -0.00009 0.00000 -0.00013 -0.00013 2.66240 R24 2.30655 -0.00004 0.00000 -0.00003 -0.00003 2.30652 A1 2.06285 0.00012 0.00000 0.00015 0.00015 2.06300 A2 2.10033 -0.00006 0.00000 -0.00004 -0.00004 2.10030 A3 2.10721 -0.00004 0.00000 -0.00007 -0.00007 2.10714 A4 2.06314 -0.00004 0.00000 -0.00016 -0.00016 2.06298 A5 2.10003 0.00006 0.00000 0.00017 0.00017 2.10020 A6 2.10745 -0.00002 0.00000 -0.00013 -0.00013 2.10732 A7 2.09335 -0.00009 0.00000 0.00032 0.00032 2.09366 A8 2.09391 0.00012 0.00000 -0.00014 -0.00014 2.09377 A9 2.15960 -0.00019 0.00000 -0.00046 -0.00046 2.15914 A10 2.02914 -0.00005 0.00000 -0.00017 -0.00017 2.02897 A11 1.45091 0.00025 0.00000 0.00010 0.00010 1.45102 A12 1.42047 -0.00002 0.00000 0.00028 0.00028 1.42075 A13 1.98179 0.00013 0.00000 -0.00001 -0.00001 1.98178 A14 1.92174 -0.00003 0.00000 -0.00044 -0.00044 1.92130 A15 1.87518 -0.00005 0.00000 0.00030 0.00030 1.87549 A16 1.91936 -0.00005 0.00000 0.00014 0.00014 1.91950 A17 1.90325 -0.00002 0.00000 0.00008 0.00008 1.90333 A18 1.85779 0.00002 0.00000 -0.00007 -0.00007 1.85772 A19 1.98177 -0.00005 0.00000 0.00000 0.00000 1.98178 A20 1.90293 0.00003 0.00000 0.00018 0.00018 1.90311 A21 1.92003 -0.00004 0.00000 -0.00015 -0.00015 1.91988 A22 1.87445 0.00008 0.00000 0.00033 0.00033 1.87478 A23 1.92197 0.00000 0.00000 -0.00017 -0.00017 1.92180 A24 1.85794 -0.00002 0.00000 -0.00019 -0.00019 1.85775 A25 2.09302 -0.00010 0.00000 -0.00024 -0.00024 2.09278 A26 2.09393 0.00006 0.00000 0.00023 0.00023 2.09417 A27 2.02946 0.00003 0.00000 -0.00034 -0.00034 2.02912 A28 1.86739 -0.00011 0.00000 -0.00005 -0.00005 1.86735 A29 2.20194 0.00031 0.00000 -0.00006 -0.00006 2.20188 A30 2.10327 -0.00020 0.00000 0.00025 0.00025 2.10353 A31 1.86779 -0.00003 0.00000 -0.00016 -0.00016 1.86764 A32 2.20088 0.00008 0.00000 0.00009 0.00009 2.20096 A33 2.10437 -0.00009 0.00000 -0.00001 -0.00001 2.10436 A34 1.90250 0.00006 0.00000 0.00017 0.00017 1.90268 A35 2.35216 0.00000 0.00000 0.00020 0.00020 2.35237 A36 2.02849 -0.00007 0.00000 -0.00038 -0.00038 2.02811 A37 1.88444 -0.00001 0.00000 -0.00002 -0.00002 1.88442 A38 1.90264 0.00008 0.00000 0.00005 0.00005 1.90269 A39 2.35204 -0.00003 0.00000 0.00009 0.00009 2.35213 A40 2.02848 -0.00005 0.00000 -0.00014 -0.00014 2.02834 A41 1.12455 -0.00034 0.00000 0.00003 0.00003 1.12458 D1 0.00177 0.00005 0.00000 -0.00021 -0.00021 0.00156 D2 2.97496 0.00005 0.00000 -0.00101 -0.00101 2.97394 D3 -2.96990 -0.00002 0.00000 -0.00051 -0.00051 -2.97040 D4 0.00329 -0.00002 0.00000 -0.00131 -0.00131 0.00198 D5 0.58806 0.00001 0.00000 0.00035 0.00035 0.58841 D6 -2.95207 -0.00004 0.00000 -0.00073 -0.00073 -2.95280 D7 -2.72415 0.00007 0.00000 0.00065 0.00065 -2.72350 D8 0.01890 0.00002 0.00000 -0.00043 -0.00043 0.01847 D9 -0.58881 -0.00001 0.00000 0.00047 0.00047 -0.58834 D10 2.95144 0.00006 0.00000 0.00049 0.00049 2.95193 D11 1.20244 0.00012 0.00000 0.00053 0.00053 1.20298 D12 2.72193 -0.00003 0.00000 0.00125 0.00125 2.72318 D13 -0.02101 0.00005 0.00000 0.00127 0.00127 -0.01974 D14 -1.77000 0.00011 0.00000 0.00131 0.00131 -1.76869 D15 0.56040 -0.00003 0.00000 -0.00097 -0.00097 0.55943 D16 2.72113 -0.00002 0.00000 -0.00113 -0.00113 2.72001 D17 -1.54567 -0.00004 0.00000 -0.00128 -0.00128 -1.54695 D18 -2.96555 -0.00006 0.00000 -0.00099 -0.00099 -2.96654 D19 -0.80482 -0.00005 0.00000 -0.00115 -0.00115 -0.80597 D20 1.21156 -0.00008 0.00000 -0.00130 -0.00130 1.21026 D21 -1.62440 0.00007 0.00000 -0.00058 -0.00058 -1.62498 D22 0.53633 0.00008 0.00000 -0.00073 -0.00073 0.53560 D23 2.55271 0.00005 0.00000 -0.00089 -0.00089 2.55182 D24 -0.11583 0.00029 0.00000 -0.00051 -0.00051 -0.11635 D25 2.00656 0.00030 0.00000 -0.00017 -0.00017 2.00639 D26 -2.21769 0.00019 0.00000 -0.00043 -0.00043 -2.21812 D27 0.00354 0.00008 0.00000 0.00118 0.00118 0.00472 D28 -2.08548 -0.00001 0.00000 0.00064 0.00064 -2.08484 D29 2.16637 0.00002 0.00000 0.00085 0.00085 2.16721 D30 -2.15849 0.00006 0.00000 0.00166 0.00166 -2.15683 D31 2.03567 -0.00003 0.00000 0.00112 0.00112 2.03679 D32 0.00433 0.00000 0.00000 0.00132 0.00132 0.00566 D33 2.09372 0.00008 0.00000 0.00162 0.00162 2.09534 D34 0.00471 -0.00001 0.00000 0.00108 0.00108 0.00578 D35 -2.02663 0.00002 0.00000 0.00128 0.00128 -2.02535 D36 -0.56532 -0.00004 0.00000 -0.00086 -0.00086 -0.56618 D37 2.96059 0.00000 0.00000 0.00005 0.00005 2.96064 D38 1.53983 0.00002 0.00000 -0.00041 -0.00041 1.53942 D39 -1.21745 0.00006 0.00000 0.00050 0.00050 -1.21695 D40 -2.72709 0.00004 0.00000 -0.00054 -0.00054 -2.72763 D41 0.79881 0.00008 0.00000 0.00037 0.00037 0.79919 D42 0.00162 0.00000 0.00000 0.00011 0.00011 0.00173 D43 2.65141 -0.00009 0.00000 -0.00006 -0.00006 2.65135 D44 -2.64690 0.00010 0.00000 -0.00026 -0.00026 -2.64716 D45 0.00289 0.00000 0.00000 -0.00043 -0.00043 0.00246 D46 0.00024 0.00004 0.00000 0.00008 0.00008 0.00032 D47 -3.13335 0.00004 0.00000 0.00005 0.00005 -3.13330 D48 2.68226 0.00013 0.00000 0.00033 0.00033 2.68259 D49 -0.45133 0.00012 0.00000 0.00030 0.00030 -0.45103 D50 -1.93295 -0.00009 0.00000 0.00025 0.00025 -1.93269 D51 1.76185 -0.00003 0.00000 -0.00008 -0.00008 1.76177 D52 -0.00297 -0.00005 0.00000 -0.00028 -0.00028 -0.00325 D53 3.13029 -0.00006 0.00000 -0.00052 -0.00052 3.12977 D54 -2.68547 -0.00001 0.00000 -0.00015 -0.00015 -2.68562 D55 0.44780 -0.00003 0.00000 -0.00040 -0.00040 0.44740 D56 0.00311 0.00007 0.00000 0.00033 0.00033 0.00344 D57 -3.13189 0.00008 0.00000 0.00052 0.00052 -3.13137 D58 -0.00210 -0.00007 0.00000 -0.00026 -0.00026 -0.00236 D59 3.13316 -0.00007 0.00000 -0.00023 -0.00023 3.13292 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-5.063925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983070 0.658295 -1.130145 2 6 0 1.381553 -0.518366 -0.490600 3 6 0 0.414443 -1.261986 0.182135 4 6 0 -0.717633 -0.569925 0.860922 5 6 0 -1.149424 0.715134 0.166669 6 6 0 -0.359176 1.024474 -1.058481 7 1 0 1.675136 1.187084 -1.803035 8 1 0 2.391370 -0.924799 -0.653194 9 1 0 0.651674 -2.276709 0.541745 10 1 0 -1.592636 -1.266189 0.957696 11 1 0 -0.385649 -0.327658 1.909384 12 1 0 -1.020032 1.578469 0.878193 13 1 0 -2.243140 0.668810 -0.081043 14 1 0 -0.742254 1.840626 -1.692828 15 6 0 -0.732908 -1.822272 -1.562029 16 6 0 -1.142233 -0.635611 -2.200809 17 6 0 -0.323834 -0.502144 -3.437662 18 8 0 0.560210 -1.595888 -3.523425 19 6 0 0.340492 -2.421252 -2.402956 20 8 0 1.027537 -3.427549 -2.331525 21 8 0 -0.267287 0.309178 -4.347794 22 1 0 -1.349428 -2.452874 -0.917002 23 1 0 -2.133373 -0.179393 -2.138188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397260 0.000000 3 C 2.394346 1.393142 0.000000 4 C 2.892277 2.497169 1.490402 0.000000 5 C 2.496495 2.891258 2.520897 1.523092 0.000000 6 C 1.393143 2.394365 2.713948 2.520855 1.490361 7 H 1.100616 2.171920 3.395319 3.988621 3.475718 8 H 2.171860 1.100616 2.172489 3.476260 3.987327 9 H 3.394008 2.165694 1.102389 2.211331 3.512230 10 H 3.833664 3.391549 2.151716 1.122398 2.178945 11 H 3.476238 2.986519 2.120497 1.126135 2.169752 12 H 2.982039 3.469571 3.257361 2.169641 1.126214 13 H 3.392515 3.836082 3.295449 2.179205 1.122373 14 H 2.165933 3.394224 3.805212 3.511838 2.211391 15 C 3.047018 2.705380 2.161584 2.727507 3.098436 16 C 2.708769 3.050911 2.914448 3.091731 2.725713 17 C 2.894694 3.404965 3.771650 4.317117 3.892886 18 O 3.314807 3.321699 3.723428 4.680596 4.677656 19 C 3.393607 2.891694 2.834089 3.898710 4.319692 20 O 4.259039 3.460879 3.374024 4.626376 5.304899 21 O 3.469661 4.275681 4.842889 5.301543 4.617720 22 H 3.894271 3.373781 2.395320 2.665648 3.354194 23 H 3.380842 3.896685 3.612101 3.339386 2.660958 6 7 8 9 10 6 C 0.000000 7 H 2.172379 0.000000 8 H 3.395501 2.509019 0.000000 9 H 3.805306 4.306197 2.506409 0.000000 10 H 3.291433 4.931382 4.310895 2.496215 0.000000 11 H 3.261470 4.508141 3.825600 2.597167 1.800936 12 H 2.119988 3.821793 4.499907 4.215471 2.902805 13 H 2.152023 4.311236 4.934129 4.176589 2.290493 14 H 1.102383 2.506599 4.306741 4.887617 4.171418 15 C 2.914995 3.861734 3.375286 2.559188 2.719811 16 C 2.161938 3.379055 3.868474 3.665093 3.252176 17 C 2.827068 3.085673 3.912063 4.465017 4.638189 18 O 3.713154 3.456550 3.470120 4.122801 4.982358 19 C 3.764329 3.893748 3.083365 2.964623 4.045385 20 O 4.833645 4.689726 3.307657 3.117914 4.728188 21 O 3.367443 3.319567 4.716061 5.607040 5.690919 22 H 3.618365 4.814804 4.049466 2.482617 2.232010 23 H 2.400591 4.060090 4.820180 4.397415 3.325360 11 12 13 14 15 11 H 0.000000 12 H 2.258123 0.000000 13 H 2.899141 1.801001 0.000000 14 H 4.219545 2.599237 2.494727 0.000000 15 C 3.795414 4.195493 3.267967 3.665244 0.000000 16 C 4.190578 3.794382 2.721566 2.559253 1.408456 17 C 5.350250 4.841513 4.040020 2.950948 2.329824 18 O 5.658487 5.652252 4.983736 4.105743 2.360186 19 C 4.848370 5.349274 4.649185 4.454237 1.489337 20 O 5.439828 6.289280 5.704573 5.594083 2.503639 21 O 6.290616 5.430346 4.715771 3.101575 3.538413 22 H 3.665225 4.425264 3.352978 4.405078 1.092618 23 H 4.411277 3.664445 2.227856 2.492796 2.234348 16 17 18 19 20 16 C 0.000000 17 C 1.489092 0.000000 18 O 2.360033 1.408959 0.000000 19 C 2.329775 2.279237 1.408883 0.000000 20 O 3.538348 3.407013 2.234726 1.220560 0.000000 21 O 2.503538 1.220566 2.234640 3.406910 4.439036 22 H 2.234622 3.348271 3.342840 2.250530 2.932716 23 H 1.092893 2.251052 3.343760 3.349036 4.536436 21 22 23 21 O 0.000000 22 H 4.535448 0.000000 23 H 2.933145 2.697143 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 0.843072 -0.688742 1.440791 2 6 0 0.849507 0.708478 1.432426 3 6 0 1.308233 1.357863 0.288435 4 6 0 2.402767 0.752988 -0.522378 5 6 0 2.398887 -0.770048 -0.509931 6 6 0 1.297504 -1.356011 0.305409 7 1 0 0.342852 -1.237516 2.253184 8 1 0 0.355981 1.271430 2.239192 9 1 0 1.161647 2.444669 0.176064 10 1 0 2.352030 1.127997 -1.579058 11 1 0 3.379426 1.121585 -0.099941 12 1 0 3.371342 -1.136394 -0.075790 13 1 0 2.352165 -1.162420 -1.560447 14 1 0 1.141997 -2.442818 0.205831 15 6 0 -0.277163 0.703557 -1.027182 16 6 0 -0.276812 -0.704898 -1.025588 17 6 0 -1.467250 -1.139870 -0.243889 18 8 0 -2.157955 0.000007 0.213027 19 6 0 -1.466765 1.139367 -0.244212 20 8 0 -1.946012 2.219490 0.061440 21 8 0 -1.948130 -2.219546 0.060801 22 1 0 0.142246 1.347450 -1.803915 23 1 0 0.145215 -1.349690 -1.800541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577433 0.8583899 0.6511840 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6447249233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514996596603E-01 A.U. after 11 cycles Convg = 0.6798D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025765 -0.000090652 0.000012816 2 6 -0.000073702 0.000124158 -0.000102547 3 6 0.000112380 -0.000142864 -0.000094815 4 6 -0.000032482 0.000137405 0.000022844 5 6 0.000084826 0.000074553 0.000276251 6 6 -0.000111040 -0.000023547 -0.000180573 7 1 0.000019022 0.000024017 0.000040594 8 1 -0.000005671 -0.000017586 0.000002649 9 1 0.000053087 0.000024973 0.000059106 10 1 -0.000027903 0.000026267 -0.000025226 11 1 -0.000012218 -0.000019413 0.000007673 12 1 -0.000064582 -0.000000230 0.000004071 13 1 0.000016374 -0.000065078 0.000028238 14 1 0.000045676 0.000033421 0.000010240 15 6 0.000168098 0.000037363 0.000065978 16 6 0.000116296 0.000105224 -0.000016706 17 6 -0.000051694 -0.000031646 -0.000082264 18 8 0.000182597 0.000084039 0.000112957 19 6 -0.000018746 -0.000031814 0.000024548 20 8 -0.000090155 -0.000083072 -0.000055117 21 8 -0.000081133 0.000003392 -0.000049727 22 1 -0.000201907 -0.000202224 0.000026492 23 1 -0.000001356 0.000033313 -0.000087481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276251 RMS 0.000085595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000308090 RMS 0.000085949 Search for a saddle point. Step number 68 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Eigenvalues --- -0.58873 -0.00059 0.00826 0.01137 0.01180 Eigenvalues --- 0.01367 0.01482 0.01992 0.02465 0.02848 Eigenvalues --- 0.03605 0.04063 0.04366 0.04721 0.05302 Eigenvalues --- 0.05621 0.05763 0.06074 0.06850 0.07606 Eigenvalues --- 0.07749 0.08917 0.09426 0.09718 0.09768 Eigenvalues --- 0.10556 0.10593 0.11568 0.12467 0.13031 Eigenvalues --- 0.14282 0.16553 0.19929 0.21148 0.22002 Eigenvalues --- 0.24520 0.26551 0.28370 0.28761 0.30832 Eigenvalues --- 0.32127 0.32760 0.32986 0.33375 0.34812 Eigenvalues --- 0.35232 0.35737 0.36131 0.36451 0.36647 Eigenvalues --- 0.38434 0.40102 0.42560 0.46479 0.50584 Eigenvalues --- 0.56136 0.72904 0.76108 0.89203 1.19249 Eigenvalues --- 1.21113 1.23553 2.442371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58464 0.33278 -0.26369 -0.21443 -0.18451 R1 D24 A29 D21 D26 1 0.17855 0.15519 0.14781 -0.13622 0.12698 RFO step: Lambda0=9.843776905D-10 Lambda=-5.93800805D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02878721 RMS(Int)= 0.00049867 Iteration 2 RMS(Cart)= 0.00062600 RMS(Int)= 0.00009884 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64044 0.00000 0.00000 -0.00070 -0.00059 2.63985 R2 2.63266 0.00006 0.00000 0.00097 0.00104 2.63370 R3 2.07986 0.00000 0.00000 -0.00015 -0.00015 2.07972 R4 2.63266 -0.00001 0.00000 -0.00061 -0.00058 2.63208 R5 2.07986 0.00000 0.00000 0.00045 0.00045 2.08031 R6 2.81645 0.00014 0.00000 0.00353 0.00346 2.81992 R7 2.08321 0.00001 0.00000 0.00052 0.00052 2.08373 R8 4.52650 0.00005 0.00000 0.01473 0.01473 4.54122 R9 2.87823 -0.00012 0.00000 -0.00244 -0.00255 2.87567 R10 2.12103 0.00000 0.00000 0.00124 0.00124 2.12227 R11 2.12809 0.00000 0.00000 -0.00092 -0.00092 2.12717 R12 2.81637 0.00012 0.00000 0.00103 0.00100 2.81738 R13 2.12824 -0.00001 0.00000 -0.00021 -0.00021 2.12803 R14 2.12098 -0.00002 0.00000 -0.00039 -0.00039 2.12059 R15 2.08320 0.00000 0.00000 -0.00020 -0.00020 2.08301 R16 2.66160 0.00017 0.00000 0.00008 0.00008 2.66168 R17 2.81444 0.00001 0.00000 0.00045 0.00046 2.81490 R18 2.06475 0.00025 0.00000 0.00499 0.00499 2.06974 R19 2.81398 0.00002 0.00000 0.00021 0.00020 2.81418 R20 2.06527 0.00001 0.00000 -0.00025 -0.00025 2.06502 R21 2.66255 0.00003 0.00000 0.00661 0.00660 2.66914 R22 2.30653 0.00004 0.00000 0.00077 0.00077 2.30730 R23 2.66240 0.00002 0.00000 0.00152 0.00153 2.66393 R24 2.30652 0.00001 0.00000 0.00043 0.00043 2.30696 A1 2.06300 0.00008 0.00000 -0.00264 -0.00274 2.06027 A2 2.10030 -0.00005 0.00000 -0.00087 -0.00081 2.09949 A3 2.10714 -0.00002 0.00000 0.00376 0.00380 2.11094 A4 2.06298 -0.00002 0.00000 0.00300 0.00286 2.06583 A5 2.10020 0.00003 0.00000 -0.00382 -0.00376 2.09644 A6 2.10732 -0.00002 0.00000 -0.00029 -0.00024 2.10708 A7 2.09366 -0.00009 0.00000 0.00612 0.00589 2.09955 A8 2.09377 0.00011 0.00000 -0.00228 -0.00218 2.09159 A9 2.15914 -0.00017 0.00000 -0.00371 -0.00370 2.15544 A10 2.02897 -0.00004 0.00000 -0.00223 -0.00210 2.02686 A11 1.45102 0.00021 0.00000 -0.00173 -0.00165 1.44937 A12 1.42075 -0.00001 0.00000 0.00038 0.00035 1.42110 A13 1.98178 0.00012 0.00000 0.00043 -0.00015 1.98163 A14 1.92130 0.00000 0.00000 -0.00216 -0.00200 1.91930 A15 1.87549 -0.00005 0.00000 0.00615 0.00631 1.88179 A16 1.91950 -0.00007 0.00000 -0.00599 -0.00582 1.91368 A17 1.90333 -0.00002 0.00000 0.00305 0.00319 1.90652 A18 1.85772 0.00002 0.00000 -0.00120 -0.00127 1.85644 A19 1.98178 -0.00005 0.00000 -0.00022 -0.00075 1.98103 A20 1.90311 0.00003 0.00000 0.00178 0.00192 1.90503 A21 1.91988 -0.00005 0.00000 -0.00019 -0.00003 1.91985 A22 1.87478 0.00006 0.00000 -0.00399 -0.00383 1.87095 A23 1.92180 0.00002 0.00000 0.00071 0.00088 1.92268 A24 1.85775 -0.00001 0.00000 0.00199 0.00192 1.85968 A25 2.09278 -0.00007 0.00000 -0.00641 -0.00668 2.08610 A26 2.09417 0.00001 0.00000 -0.00344 -0.00336 2.09081 A27 2.02912 0.00005 0.00000 0.00503 0.00512 2.03424 A28 1.86735 -0.00007 0.00000 0.00024 0.00022 1.86757 A29 2.20188 0.00031 0.00000 0.00431 0.00426 2.20614 A30 2.10353 -0.00025 0.00000 -0.00990 -0.00989 2.09364 A31 1.86764 0.00002 0.00000 0.00207 0.00204 1.86968 A32 2.20096 0.00005 0.00000 0.00101 0.00103 2.20199 A33 2.10436 -0.00010 0.00000 -0.00168 -0.00168 2.10267 A34 1.90268 -0.00001 0.00000 -0.00238 -0.00242 1.90026 A35 2.35237 -0.00004 0.00000 -0.00396 -0.00394 2.34842 A36 2.02811 0.00005 0.00000 0.00632 0.00634 2.03446 A37 1.88442 0.00001 0.00000 -0.00004 -0.00008 1.88434 A38 1.90269 0.00005 0.00000 0.00004 0.00003 1.90272 A39 2.35213 -0.00004 0.00000 -0.00162 -0.00162 2.35051 A40 2.02834 -0.00001 0.00000 0.00156 0.00156 2.02990 A41 1.12458 -0.00031 0.00000 -0.00616 -0.00616 1.11842 D1 0.00156 0.00005 0.00000 0.00761 0.00760 0.00915 D2 2.97394 0.00006 0.00000 0.00019 0.00022 2.97417 D3 -2.97040 -0.00001 0.00000 0.00560 0.00554 -2.96487 D4 0.00198 0.00001 0.00000 -0.00183 -0.00183 0.00015 D5 0.58841 0.00001 0.00000 0.01048 0.01036 0.59877 D6 -2.95280 -0.00002 0.00000 -0.00210 -0.00214 -2.95494 D7 -2.72350 0.00006 0.00000 0.01204 0.01196 -2.71155 D8 0.01847 0.00003 0.00000 -0.00055 -0.00054 0.01793 D9 -0.58834 -0.00001 0.00000 0.01166 0.01175 -0.57659 D10 2.95193 0.00005 0.00000 0.00757 0.00764 2.95956 D11 1.20298 0.00009 0.00000 0.01145 0.01145 1.21443 D12 2.72318 -0.00003 0.00000 0.01948 0.01953 2.74271 D13 -0.01974 0.00003 0.00000 0.01538 0.01541 -0.00433 D14 -1.76869 0.00008 0.00000 0.01926 0.01923 -1.74946 D15 0.55943 -0.00002 0.00000 -0.04990 -0.04991 0.50952 D16 2.72001 -0.00003 0.00000 -0.05912 -0.05917 2.66083 D17 -1.54695 -0.00003 0.00000 -0.05826 -0.05823 -1.60519 D18 -2.96654 -0.00004 0.00000 -0.04605 -0.04604 -3.01258 D19 -0.80597 -0.00005 0.00000 -0.05528 -0.05531 -0.86127 D20 1.21026 -0.00006 0.00000 -0.05441 -0.05437 1.15589 D21 -1.62498 0.00007 0.00000 -0.04602 -0.04602 -1.67100 D22 0.53560 0.00006 0.00000 -0.05524 -0.05529 0.48031 D23 2.55182 0.00005 0.00000 -0.05438 -0.05435 2.49748 D24 -0.11635 0.00028 0.00000 -0.02592 -0.02581 -0.14216 D25 2.00639 0.00028 0.00000 -0.02061 -0.02072 1.98566 D26 -2.21812 0.00018 0.00000 -0.02259 -0.02259 -2.24071 D27 0.00472 0.00006 0.00000 0.06363 0.06363 0.06835 D28 -2.08484 0.00000 0.00000 0.06759 0.06763 -2.01721 D29 2.16721 0.00002 0.00000 0.06426 0.06422 2.23143 D30 -2.15683 0.00003 0.00000 0.07077 0.07080 -2.08603 D31 2.03679 -0.00003 0.00000 0.07472 0.07480 2.11159 D32 0.00566 -0.00001 0.00000 0.07139 0.07139 0.07705 D33 2.09534 0.00006 0.00000 0.07384 0.07380 2.16914 D34 0.00578 -0.00001 0.00000 0.07780 0.07780 0.08358 D35 -2.02535 0.00002 0.00000 0.07447 0.07439 -1.95096 D36 -0.56618 -0.00004 0.00000 -0.04878 -0.04877 -0.61495 D37 2.96064 0.00000 0.00000 -0.03489 -0.03489 2.92575 D38 1.53942 0.00000 0.00000 -0.04943 -0.04948 1.48995 D39 -1.21695 0.00004 0.00000 -0.03554 -0.03559 -1.25254 D40 -2.72763 0.00004 0.00000 -0.04892 -0.04886 -2.77649 D41 0.79919 0.00007 0.00000 -0.03502 -0.03498 0.76421 D42 0.00173 0.00001 0.00000 0.00797 0.00798 0.00971 D43 2.65135 -0.00009 0.00000 0.01042 0.01042 2.66177 D44 -2.64716 0.00012 0.00000 0.02215 0.02220 -2.62496 D45 0.00246 0.00002 0.00000 0.02460 0.02464 0.02710 D46 0.00032 0.00004 0.00000 0.00174 0.00174 0.00206 D47 -3.13330 0.00004 0.00000 0.00496 0.00494 -3.12835 D48 2.68259 0.00012 0.00000 -0.00688 -0.00683 2.67577 D49 -0.45103 0.00012 0.00000 -0.00366 -0.00363 -0.45465 D50 -1.93269 -0.00006 0.00000 0.00174 0.00174 -1.93095 D51 1.76177 -0.00001 0.00000 0.01439 0.01439 1.77616 D52 -0.00325 -0.00005 0.00000 -0.01520 -0.01519 -0.01844 D53 3.12977 -0.00005 0.00000 -0.01805 -0.01805 3.11172 D54 -2.68562 -0.00001 0.00000 -0.01832 -0.01830 -2.70391 D55 0.44740 -0.00002 0.00000 -0.02117 -0.02115 0.42624 D56 0.00344 0.00007 0.00000 0.01626 0.01624 0.01968 D57 -3.13137 0.00008 0.00000 0.01856 0.01857 -3.11280 D58 -0.00236 -0.00007 0.00000 -0.01128 -0.01128 -0.01364 D59 3.13292 -0.00007 0.00000 -0.01385 -0.01384 3.11909 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.131653 0.001800 NO RMS Displacement 0.028814 0.001200 NO Predicted change in Energy=-3.841066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984988 0.655984 -1.135171 2 6 0 1.381404 -0.514110 -0.483101 3 6 0 0.414258 -1.256410 0.190405 4 6 0 -0.736965 -0.571946 0.848401 5 6 0 -1.135349 0.732228 0.173039 6 6 0 -0.357990 1.021998 -1.065713 7 1 0 1.679302 1.176907 -1.811745 8 1 0 2.391796 -0.920639 -0.643471 9 1 0 0.658537 -2.264341 0.564925 10 1 0 -1.621891 -1.262302 0.888029 11 1 0 -0.449116 -0.363624 1.916497 12 1 0 -0.957569 1.586312 0.885109 13 1 0 -2.234629 0.727503 -0.052401 14 1 0 -0.738541 1.833090 -1.707843 15 6 0 -0.719100 -1.833028 -1.557909 16 6 0 -1.143064 -0.647559 -2.189410 17 6 0 -0.341159 -0.503837 -3.436009 18 8 0 0.564541 -1.584118 -3.523850 19 6 0 0.356288 -2.418047 -2.406523 20 8 0 1.049648 -3.420825 -2.343180 21 8 0 -0.316065 0.305462 -4.349891 22 1 0 -1.327721 -2.483539 -0.920726 23 1 0 -2.135125 -0.195706 -2.113432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396947 0.000000 3 C 2.395858 1.392836 0.000000 4 C 2.899568 2.502745 1.492235 0.000000 5 C 2.492600 2.884081 2.521163 1.521740 0.000000 6 C 1.393693 2.392604 2.713916 2.519546 1.490892 7 H 1.100539 2.171077 3.395582 3.996650 3.472660 8 H 2.169474 1.100853 2.172268 3.483736 3.979875 9 H 3.394878 2.164303 1.102662 2.211784 3.514403 10 H 3.816933 3.385199 2.152351 1.123057 2.173956 11 H 3.522631 3.021840 2.126469 1.125648 2.170588 12 H 2.953061 3.428493 3.231964 2.169813 1.126103 13 H 3.397564 3.847441 3.318353 2.177845 1.122169 14 H 2.164274 3.391682 3.804905 3.509784 2.215191 15 C 3.045948 2.703123 2.161849 2.716795 3.122496 16 C 2.709105 3.049957 2.908517 3.065768 2.735880 17 C 2.897879 3.418625 3.779934 4.303194 3.896642 18 O 3.301609 3.325408 3.731712 4.672793 4.682101 19 C 3.385449 2.894027 2.845488 3.898439 4.336284 20 O 4.252510 3.466836 3.392266 4.636194 5.324793 21 O 3.485689 4.301763 4.856656 5.288595 4.616302 22 H 3.905280 3.377799 2.403113 2.670766 3.402130 23 H 3.378976 3.889131 3.596125 3.296796 2.662436 6 7 8 9 10 6 C 0.000000 7 H 2.175114 0.000000 8 H 3.393148 2.504439 0.000000 9 H 3.806879 4.304963 2.503985 0.000000 10 H 3.260763 4.912881 4.309514 2.511738 0.000000 11 H 3.289654 4.561051 3.864515 2.581931 1.800214 12 H 2.117464 3.793906 4.454167 4.188298 2.925053 13 H 2.152975 4.314640 4.946670 4.207449 2.284552 14 H 1.102280 2.507456 4.302897 4.889401 4.135252 15 C 2.919559 3.857002 3.368430 2.567165 2.668965 16 C 2.160198 3.381872 3.867782 3.666894 3.174558 17 C 2.818999 3.089562 3.929508 4.483998 4.573057 18 O 3.699370 3.434713 3.475004 4.146037 4.934443 19 C 3.760568 3.876573 3.081213 2.990733 4.012856 20 O 4.832395 4.670977 3.307764 3.153966 4.715618 21 O 3.361697 3.344113 4.751146 5.631088 5.621287 22 H 3.640081 4.820266 4.044049 2.490066 2.202169 23 H 2.395564 4.065087 4.814492 4.388325 3.226423 11 12 13 14 15 11 H 0.000000 12 H 2.263744 0.000000 13 H 2.873181 1.802044 0.000000 14 H 4.247959 2.613862 2.490199 0.000000 15 C 3.782001 4.209167 3.334622 3.669233 0.000000 16 C 4.173806 3.804899 2.765705 2.559133 1.408501 17 C 5.355430 4.839498 4.068198 2.933546 2.331705 18 O 5.666964 5.639802 5.022938 4.083284 2.361062 19 C 4.853641 5.347518 4.706297 4.445106 1.489581 20 O 5.453221 6.286668 5.765655 5.586134 2.503242 21 O 6.303411 5.427460 4.725191 3.080998 3.539878 22 H 3.649085 4.467857 3.447791 4.427185 1.095257 23 H 4.371630 3.681505 2.260546 2.496189 2.234851 16 17 18 19 20 16 C 0.000000 17 C 1.489200 0.000000 18 O 2.360887 1.412450 0.000000 19 C 2.330198 2.282646 1.409690 0.000000 20 O 3.538734 3.411369 2.236695 1.220789 0.000000 21 O 2.501970 1.220973 2.242392 3.412658 4.447165 22 H 2.239304 3.349504 3.341537 2.246724 2.924682 23 H 1.092763 2.249993 3.347412 3.351394 4.538388 21 22 23 21 O 0.000000 22 H 4.534440 0.000000 23 H 2.926071 2.703448 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 -0.840804 0.668451 1.449009 2 6 0 -0.858043 -0.728187 1.425243 3 6 0 -1.314788 -1.364787 0.273671 4 6 0 -2.391340 -0.744446 -0.552753 5 6 0 -2.410222 0.775646 -0.484508 6 6 0 -1.293373 1.348651 0.319899 7 1 0 -0.336107 1.203528 2.267642 8 1 0 -0.366107 -1.300398 2.226773 9 1 0 -1.180238 -2.453116 0.158350 10 1 0 -2.291576 -1.073187 -1.621974 11 1 0 -3.378619 -1.144303 -0.188778 12 1 0 -3.372260 1.111999 -0.005489 13 1 0 -2.401304 1.206478 -1.520639 14 1 0 -1.130913 2.435460 0.233443 15 6 0 0.283887 -0.707561 -1.024746 16 6 0 0.271497 0.700880 -1.021008 17 6 0 1.461189 1.147805 -0.244731 18 8 0 2.154054 0.010148 0.225047 19 6 0 1.474758 -1.134792 -0.238519 20 8 0 1.963067 -2.212436 0.062418 21 8 0 1.937612 2.234613 0.042747 22 1 0 -0.116069 -1.359014 -1.809113 23 1 0 -0.161232 1.343998 -1.791253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557544 0.8577642 0.6503378 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5031889803 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513788748718E-01 A.U. after 18 cycles Convg = 0.6382D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203369 -0.000483076 0.000214843 2 6 0.000375220 -0.000069956 -0.000463869 3 6 -0.001237104 0.000008966 0.000397486 4 6 0.000520930 -0.000930895 -0.000213485 5 6 0.000076462 0.000733014 -0.000909778 6 6 0.000571136 0.000330921 -0.000096455 7 1 -0.000209831 0.000102195 -0.000053957 8 1 0.000044196 -0.000030686 0.000468077 9 1 -0.000271482 0.000074900 -0.000208938 10 1 0.000311587 -0.000246132 0.000409835 11 1 0.000349643 0.000131868 -0.000168352 12 1 -0.000222330 0.000075038 0.000194246 13 1 0.000003313 -0.000109620 -0.000054053 14 1 -0.000413045 -0.000035879 0.000140862 15 6 -0.000074550 -0.001298861 0.000689382 16 6 -0.000126379 0.000504822 -0.000074524 17 6 0.001344426 -0.001600409 0.000400971 18 8 -0.001905130 0.001881591 -0.000037813 19 6 0.000134407 0.000845518 -0.000728778 20 8 -0.000234846 0.000697693 -0.000305319 21 8 0.000844552 -0.001724409 0.000983992 22 1 0.000629532 0.001368336 -0.000566258 23 1 -0.000307338 -0.000224939 -0.000018113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905130 RMS 0.000659371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003385449 RMS 0.000518646 Search for a saddle point. Step number 69 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 27 28 29 30 31 32 33 34 35 36 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Eigenvalues --- -0.58966 0.00170 0.00355 0.00843 0.01184 Eigenvalues --- 0.01307 0.01455 0.01871 0.02385 0.02840 Eigenvalues --- 0.03612 0.04043 0.04356 0.04742 0.05394 Eigenvalues --- 0.05707 0.05785 0.06170 0.06822 0.07729 Eigenvalues --- 0.07951 0.08931 0.09350 0.09428 0.09766 Eigenvalues --- 0.10298 0.10732 0.11553 0.12466 0.13129 Eigenvalues --- 0.14092 0.16563 0.19850 0.21170 0.22339 Eigenvalues --- 0.24508 0.26505 0.28355 0.28693 0.30849 Eigenvalues --- 0.32124 0.32758 0.32974 0.33399 0.34821 Eigenvalues --- 0.35247 0.35716 0.36275 0.36507 0.37053 Eigenvalues --- 0.38392 0.40071 0.42601 0.46468 0.50373 Eigenvalues --- 0.56118 0.72830 0.75995 0.89064 1.19247 Eigenvalues --- 1.21131 1.23608 2.258971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.58830 0.33463 -0.26390 -0.21486 -0.18450 R1 D24 A29 D21 D9 1 0.17928 0.14717 0.14649 -0.13264 0.12389 RFO step: Lambda0=3.558629615D-06 Lambda=-2.38563360D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02581629 RMS(Int)= 0.00037012 Iteration 2 RMS(Cart)= 0.00049629 RMS(Int)= 0.00007071 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63985 0.00010 0.00000 0.00007 0.00015 2.64000 R2 2.63370 -0.00011 0.00000 -0.00111 -0.00104 2.63265 R3 2.07972 -0.00005 0.00000 0.00013 0.00013 2.07985 R4 2.63208 0.00013 0.00000 0.00103 0.00104 2.63312 R5 2.08031 -0.00002 0.00000 -0.00049 -0.00049 2.07982 R6 2.81992 -0.00116 0.00000 -0.00344 -0.00350 2.81642 R7 2.08373 -0.00020 0.00000 -0.00063 -0.00063 2.08310 R8 4.54122 -0.00061 0.00000 -0.01161 -0.01161 4.52962 R9 2.87567 0.00078 0.00000 0.00321 0.00313 2.87881 R10 2.12227 -0.00008 0.00000 -0.00122 -0.00122 2.12105 R11 2.12717 -0.00005 0.00000 0.00080 0.00080 2.12797 R12 2.81738 -0.00029 0.00000 -0.00125 -0.00126 2.81611 R13 2.12803 0.00014 0.00000 0.00027 0.00027 2.12830 R14 2.12059 0.00001 0.00000 -0.00013 -0.00013 2.12046 R15 2.08301 0.00003 0.00000 0.00005 0.00005 2.08306 R16 2.66168 -0.00028 0.00000 0.00013 0.00013 2.66181 R17 2.81490 -0.00015 0.00000 -0.00050 -0.00050 2.81440 R18 2.06974 -0.00126 0.00000 -0.00384 -0.00384 2.06590 R19 2.81418 -0.00033 0.00000 -0.00038 -0.00038 2.81380 R20 2.06502 0.00018 0.00000 0.00012 0.00012 2.06514 R21 2.66914 -0.00339 0.00000 -0.00878 -0.00878 2.66036 R22 2.30730 -0.00186 0.00000 -0.00096 -0.00096 2.30634 R23 2.66393 -0.00125 0.00000 -0.00164 -0.00165 2.66228 R24 2.30696 -0.00072 0.00000 -0.00059 -0.00059 2.30636 A1 2.06027 0.00015 0.00000 0.00290 0.00284 2.06311 A2 2.09949 0.00017 0.00000 0.00125 0.00128 2.10077 A3 2.11094 -0.00032 0.00000 -0.00384 -0.00381 2.10713 A4 2.06583 -0.00014 0.00000 -0.00273 -0.00285 2.06298 A5 2.09644 0.00033 0.00000 0.00395 0.00400 2.10044 A6 2.10708 -0.00018 0.00000 0.00023 0.00027 2.10735 A7 2.09955 0.00013 0.00000 -0.00610 -0.00627 2.09328 A8 2.09159 -0.00007 0.00000 0.00161 0.00167 2.09326 A9 2.15544 -0.00021 0.00000 0.00750 0.00749 2.16293 A10 2.02686 -0.00006 0.00000 0.00213 0.00222 2.02908 A11 1.44937 0.00002 0.00000 -0.00128 -0.00120 1.44817 A12 1.42110 0.00014 0.00000 0.00072 0.00069 1.42179 A13 1.98163 0.00005 0.00000 0.00032 -0.00010 1.98153 A14 1.91930 -0.00020 0.00000 0.00145 0.00156 1.92086 A15 1.88179 -0.00014 0.00000 -0.00624 -0.00613 1.87567 A16 1.91368 0.00021 0.00000 0.00603 0.00616 1.91984 A17 1.90652 0.00008 0.00000 -0.00296 -0.00286 1.90366 A18 1.85644 0.00000 0.00000 0.00120 0.00114 1.85759 A19 1.98103 -0.00007 0.00000 0.00116 0.00079 1.98182 A20 1.90503 0.00000 0.00000 -0.00208 -0.00198 1.90304 A21 1.91985 -0.00006 0.00000 -0.00049 -0.00039 1.91946 A22 1.87095 0.00012 0.00000 0.00280 0.00290 1.87385 A23 1.92268 0.00005 0.00000 -0.00024 -0.00012 1.92257 A24 1.85968 -0.00004 0.00000 -0.00125 -0.00130 1.85838 A25 2.08610 -0.00014 0.00000 0.00511 0.00493 2.09103 A26 2.09081 0.00050 0.00000 0.00447 0.00452 2.09532 A27 2.03424 -0.00033 0.00000 -0.00484 -0.00479 2.02945 A28 1.86757 -0.00055 0.00000 -0.00056 -0.00057 1.86699 A29 2.20614 -0.00036 0.00000 -0.00459 -0.00463 2.20151 A30 2.09364 0.00094 0.00000 0.01041 0.01042 2.10406 A31 1.86968 -0.00075 0.00000 -0.00258 -0.00258 1.86710 A32 2.20199 0.00015 0.00000 0.00026 0.00026 2.20226 A33 2.10267 0.00057 0.00000 0.00282 0.00282 2.10549 A34 1.90026 0.00109 0.00000 0.00326 0.00326 1.90352 A35 2.34842 0.00070 0.00000 0.00450 0.00450 2.35292 A36 2.03446 -0.00179 0.00000 -0.00779 -0.00780 2.02666 A37 1.88434 -0.00011 0.00000 -0.00016 -0.00017 1.88417 A38 1.90272 0.00031 0.00000 0.00009 0.00008 1.90281 A39 2.35051 0.00023 0.00000 0.00178 0.00178 2.35230 A40 2.02990 -0.00054 0.00000 -0.00187 -0.00187 2.02803 A41 1.11842 -0.00141 0.00000 0.00347 0.00347 1.12188 D1 0.00915 -0.00004 0.00000 -0.00155 -0.00156 0.00759 D2 2.97417 0.00002 0.00000 0.00763 0.00766 2.98183 D3 -2.96487 -0.00001 0.00000 -0.00326 -0.00330 -2.96817 D4 0.00015 0.00004 0.00000 0.00592 0.00592 0.00607 D5 0.59877 -0.00004 0.00000 -0.01016 -0.01025 0.58852 D6 -2.95494 -0.00005 0.00000 0.00162 0.00160 -2.95334 D7 -2.71155 -0.00001 0.00000 -0.00793 -0.00799 -2.71953 D8 0.01793 -0.00002 0.00000 0.00385 0.00386 0.02179 D9 -0.57659 -0.00009 0.00000 -0.01563 -0.01557 -0.59215 D10 2.95956 -0.00010 0.00000 -0.00928 -0.00924 2.95032 D11 1.21443 -0.00010 0.00000 -0.01678 -0.01679 1.19764 D12 2.74271 -0.00019 0.00000 -0.02526 -0.02522 2.71749 D13 -0.00433 -0.00021 0.00000 -0.01891 -0.01889 -0.02323 D14 -1.74946 -0.00021 0.00000 -0.02641 -0.02644 -1.77590 D15 0.50952 0.00009 0.00000 0.04473 0.04472 0.55424 D16 2.66083 0.00024 0.00000 0.05395 0.05390 2.71473 D17 -1.60519 0.00006 0.00000 0.05266 0.05268 -1.55251 D18 -3.01258 0.00010 0.00000 0.03859 0.03859 -2.97399 D19 -0.86127 0.00025 0.00000 0.04780 0.04778 -0.81350 D20 1.15589 0.00007 0.00000 0.04651 0.04655 1.20244 D21 -1.67100 0.00029 0.00000 0.03822 0.03821 -1.63279 D22 0.48031 0.00044 0.00000 0.04743 0.04739 0.52770 D23 2.49748 0.00026 0.00000 0.04615 0.04616 2.54364 D24 -0.14216 -0.00035 0.00000 0.02874 0.02883 -0.11332 D25 1.98566 -0.00022 0.00000 0.02236 0.02227 2.00794 D26 -2.24071 -0.00032 0.00000 0.02470 0.02470 -2.21601 D27 0.06835 -0.00002 0.00000 -0.05307 -0.05308 0.01527 D28 -2.01721 -0.00013 0.00000 -0.05591 -0.05588 -2.07309 D29 2.23143 -0.00005 0.00000 -0.05292 -0.05295 2.17848 D30 -2.08603 0.00005 0.00000 -0.05976 -0.05974 -2.14578 D31 2.11159 -0.00006 0.00000 -0.06260 -0.06254 2.04905 D32 0.07705 0.00002 0.00000 -0.05961 -0.05961 0.01743 D33 2.16914 -0.00011 0.00000 -0.06292 -0.06296 2.10618 D34 0.08358 -0.00022 0.00000 -0.06576 -0.06576 0.01782 D35 -1.95096 -0.00015 0.00000 -0.06277 -0.06283 -2.01379 D36 -0.61495 0.00006 0.00000 0.03996 0.03995 -0.57500 D37 2.92575 -0.00012 0.00000 0.02649 0.02649 2.95224 D38 1.48995 0.00010 0.00000 0.03999 0.03996 1.52990 D39 -1.25254 -0.00008 0.00000 0.02653 0.02649 -1.22604 D40 -2.77649 0.00015 0.00000 0.03994 0.03997 -2.73652 D41 0.76421 -0.00003 0.00000 0.02647 0.02651 0.79072 D42 0.00971 -0.00008 0.00000 -0.00768 -0.00768 0.00204 D43 2.66177 -0.00002 0.00000 -0.00595 -0.00596 2.65581 D44 -2.62496 -0.00043 0.00000 -0.02170 -0.02165 -2.64661 D45 0.02710 -0.00037 0.00000 -0.01996 -0.01993 0.00716 D46 0.00206 0.00000 0.00000 0.00734 0.00735 0.00941 D47 -3.12835 0.00003 0.00000 0.00764 0.00762 -3.12074 D48 2.67577 -0.00009 0.00000 0.01536 0.01541 2.69117 D49 -0.45465 -0.00006 0.00000 0.01565 0.01568 -0.43897 D50 -1.93095 0.00001 0.00000 -0.00312 -0.00311 -1.93406 D51 1.77616 0.00007 0.00000 -0.01522 -0.01522 1.76094 D52 -0.01844 0.00011 0.00000 0.00556 0.00557 -0.01287 D53 3.11172 0.00005 0.00000 0.00210 0.00209 3.11381 D54 -2.70391 0.00017 0.00000 0.00469 0.00470 -2.69921 D55 0.42624 0.00011 0.00000 0.00123 0.00123 0.42747 D56 0.01968 -0.00010 0.00000 -0.00092 -0.00092 0.01876 D57 -3.11280 -0.00007 0.00000 0.00176 0.00175 -3.11105 D58 -0.01364 0.00006 0.00000 -0.00384 -0.00384 -0.01748 D59 3.11909 0.00004 0.00000 -0.00404 -0.00403 3.11506 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.111467 0.001800 NO RMS Displacement 0.025756 0.001200 NO Predicted change in Energy=-1.254079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981497 0.659959 -1.131630 2 6 0 1.381685 -0.514799 -0.490169 3 6 0 0.414599 -1.261522 0.179660 4 6 0 -0.719373 -0.572220 0.858052 5 6 0 -1.146874 0.717563 0.169253 6 6 0 -0.360851 1.025525 -1.058792 7 1 0 1.673030 1.189988 -1.804081 8 1 0 2.393968 -0.917100 -0.647454 9 1 0 0.654082 -2.275720 0.539076 10 1 0 -1.595276 -1.268419 0.947014 11 1 0 -0.391578 -0.336746 1.909308 12 1 0 -1.007607 1.578302 0.882114 13 1 0 -2.241958 0.678378 -0.072322 14 1 0 -0.746372 1.840145 -1.693498 15 6 0 -0.733741 -1.823318 -1.561562 16 6 0 -1.142405 -0.636882 -2.201426 17 6 0 -0.322074 -0.504524 -3.437006 18 8 0 0.570412 -1.590481 -3.514913 19 6 0 0.341075 -2.421885 -2.400936 20 8 0 1.021020 -3.433220 -2.334341 21 8 0 -0.272850 0.298314 -4.354916 22 1 0 -1.351824 -2.454084 -0.917160 23 1 0 -2.132110 -0.177801 -2.138242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.394357 1.393385 0.000000 4 C 2.893105 2.497087 1.490384 0.000000 5 C 2.495110 2.889146 2.520929 1.523399 0.000000 6 C 1.393141 2.394235 2.713976 2.521035 1.490223 7 H 1.100609 2.171992 3.395406 3.989477 3.474060 8 H 2.171777 1.100591 2.172705 3.475397 3.984557 9 H 3.393622 2.165547 1.102329 2.211343 3.512827 10 H 3.831339 3.390536 2.151389 1.122414 2.179473 11 H 3.482249 2.988922 2.120569 1.126071 2.170214 12 H 2.975744 3.460195 3.252800 2.169885 1.126248 13 H 3.393101 3.837846 3.299091 2.178958 1.122098 14 H 2.166578 3.394465 3.804854 3.511501 2.211432 15 C 3.048532 2.708345 2.160129 2.723965 3.102012 16 C 2.708730 3.051940 2.912732 3.089263 2.730323 17 C 2.893108 3.403932 3.767759 4.313926 3.896010 18 O 3.303560 3.311243 3.712460 4.671533 4.674315 19 C 3.393972 2.893247 2.830429 3.894460 4.321574 20 O 4.266402 3.471055 3.377013 4.626625 5.310061 21 O 3.477606 4.281929 4.844384 5.303985 4.626856 22 H 3.897133 3.378641 2.396971 2.663228 3.358816 23 H 3.377818 3.895699 3.610103 3.336041 2.664001 6 7 8 9 10 6 C 0.000000 7 H 2.172367 0.000000 8 H 3.395882 2.509453 0.000000 9 H 3.805455 4.305784 2.506174 0.000000 10 H 3.287741 4.928906 4.310432 2.498135 0.000000 11 H 3.265936 4.514729 3.825325 2.594332 1.800809 12 H 2.119191 3.814741 4.487463 4.210982 2.907470 13 H 2.152254 4.311365 4.936410 4.181812 2.290691 14 H 1.102308 2.507676 4.307939 4.887331 4.166067 15 C 2.916801 3.864114 3.382217 2.558007 2.709817 16 C 2.163339 3.379646 3.872891 3.663811 3.242933 17 C 2.828154 3.085167 3.915189 4.460857 4.628630 18 O 3.707191 3.445826 3.464263 4.112344 4.970183 19 C 3.765460 3.895635 3.090866 2.960238 4.035928 20 O 4.839111 4.698972 3.325873 3.119451 4.722145 21 O 3.376539 3.329908 4.725931 5.606783 5.684535 22 H 3.620740 4.818260 4.057834 2.485175 2.222660 23 H 2.398033 4.057290 4.822281 4.396835 3.316089 11 12 13 14 15 11 H 0.000000 12 H 2.258767 0.000000 13 H 2.895037 1.801231 0.000000 14 H 4.224327 2.602034 2.492928 0.000000 15 C 3.791294 4.197329 3.278877 3.665860 0.000000 16 C 4.189506 3.799135 2.733498 2.559393 1.408568 17 C 5.349397 4.843853 4.050470 2.952511 2.329373 18 O 5.649730 5.644924 4.990850 4.101301 2.360213 19 C 4.843840 5.347790 4.658984 4.455099 1.489315 20 O 5.439865 6.290966 5.715679 5.598458 2.503629 21 O 6.297452 5.441022 4.728895 3.112011 3.537877 22 H 3.659797 4.428996 3.364284 4.405641 1.093227 23 H 4.408784 3.670279 2.239003 2.488005 2.235111 16 17 18 19 20 16 C 0.000000 17 C 1.488999 0.000000 18 O 2.359733 1.407802 0.000000 19 C 2.329539 2.278044 1.408819 0.000000 20 O 3.538019 3.405442 2.234386 1.220475 0.000000 21 O 2.503644 1.220463 2.232542 3.405059 4.436347 22 H 2.235044 3.348252 3.345014 2.251340 2.932149 23 H 1.092824 2.251614 3.345820 3.349860 4.536346 21 22 23 21 O 0.000000 22 H 4.534098 0.000000 23 H 2.932094 2.698398 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 -0.845041 0.691640 1.439234 2 6 0 -0.851678 -0.705361 1.434215 3 6 0 -1.304884 -1.357555 0.289327 4 6 0 -2.398610 -0.756444 -0.525335 5 6 0 -2.402995 0.766852 -0.508250 6 6 0 -1.300539 1.356385 0.302802 7 1 0 -0.347107 1.242736 2.251450 8 1 0 -0.363867 -1.266654 2.245566 9 1 0 -1.156327 -2.444358 0.180154 10 1 0 -2.339926 -1.128303 -1.582733 11 1 0 -3.375370 -1.131891 -0.109385 12 1 0 -3.374592 1.126469 -0.066536 13 1 0 -2.364895 1.162115 -1.557736 14 1 0 -1.145991 2.442922 0.199677 15 6 0 0.278220 -0.704295 -1.027180 16 6 0 0.277032 0.704272 -1.026127 17 6 0 1.466044 1.139457 -0.242557 18 8 0 2.149324 0.001436 0.226425 19 6 0 1.466659 -1.138586 -0.241645 20 8 0 1.952429 -2.217770 0.056599 21 8 0 1.954391 2.218574 0.051646 22 1 0 -0.139446 -1.348767 -1.805225 23 1 0 -0.146893 1.349614 -1.799487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581213 0.8579144 0.6511730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6492652022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514893162523E-01 A.U. after 14 cycles Convg = 0.8126D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092982 0.000237092 0.000112955 2 6 -0.000037102 -0.000056232 -0.000079074 3 6 0.000173719 -0.000061246 -0.000061782 4 6 -0.000098787 0.000268705 -0.000003163 5 6 0.000087336 -0.000201814 0.000385753 6 6 -0.000097396 -0.000187927 -0.000297575 7 1 0.000023837 -0.000048253 -0.000018300 8 1 -0.000055840 -0.000097062 -0.000137233 9 1 0.000033339 -0.000022292 0.000093492 10 1 -0.000074249 0.000088376 0.000024134 11 1 -0.000022818 0.000043012 0.000008480 12 1 -0.000120755 -0.000011370 0.000023929 13 1 -0.000095962 -0.000072446 -0.000064911 14 1 0.000103020 0.000065940 0.000011249 15 6 0.000025296 -0.000012048 0.000244412 16 6 0.000164683 0.000291440 0.000289176 17 6 -0.000590240 0.000462102 -0.000147866 18 8 0.000389992 -0.000925653 -0.000116049 19 6 0.000002339 -0.000214952 0.000184103 20 8 0.000149308 -0.000138673 0.000135336 21 8 -0.000047490 0.000728750 -0.000183641 22 1 0.000074166 -0.000003331 -0.000241821 23 1 -0.000079377 -0.000132117 -0.000161604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925653 RMS 0.000219757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001186560 RMS 0.000170202 Search for a saddle point. Step number 70 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 Eigenvalues --- -0.58878 0.00149 0.00833 0.00998 0.01217 Eigenvalues --- 0.01344 0.01497 0.01688 0.02358 0.02836 Eigenvalues --- 0.03587 0.04035 0.04340 0.04733 0.05377 Eigenvalues --- 0.05673 0.05833 0.06192 0.06902 0.07723 Eigenvalues --- 0.07884 0.08930 0.09304 0.09438 0.09776 Eigenvalues --- 0.10307 0.10668 0.11551 0.12445 0.13085 Eigenvalues --- 0.14123 0.16588 0.19905 0.21170 0.22307 Eigenvalues --- 0.24515 0.26525 0.28383 0.28806 0.30856 Eigenvalues --- 0.32130 0.32769 0.32976 0.33419 0.34824 Eigenvalues --- 0.35256 0.35720 0.36284 0.36519 0.37266 Eigenvalues --- 0.38451 0.40083 0.42630 0.46470 0.50388 Eigenvalues --- 0.56143 0.72879 0.75981 0.89179 1.19273 Eigenvalues --- 1.21135 1.23642 2.215021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59422 0.32159 -0.26358 -0.21325 -0.18478 R1 A29 D21 D24 D9 1 0.17924 0.15232 -0.13394 0.13131 0.12967 RFO step: Lambda0=4.212747886D-07 Lambda=-2.68420754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587748 RMS(Int)= 0.00002229 Iteration 2 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64000 0.00003 0.00000 0.00036 0.00036 2.64036 R2 2.63265 0.00007 0.00000 -0.00016 -0.00016 2.63250 R3 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 R4 2.63312 -0.00003 0.00000 -0.00030 -0.00030 2.63282 R5 2.07982 0.00000 0.00000 0.00007 0.00007 2.07988 R6 2.81642 0.00027 0.00000 0.00025 0.00025 2.81667 R7 2.08310 0.00006 0.00000 0.00010 0.00010 2.08320 R8 4.52962 -0.00009 0.00000 -0.00153 -0.00153 4.52809 R9 2.87881 -0.00028 0.00000 -0.00068 -0.00068 2.87813 R10 2.12105 0.00001 0.00000 -0.00005 -0.00005 2.12100 R11 2.12797 0.00001 0.00000 0.00013 0.00013 2.12810 R12 2.81611 0.00027 0.00000 0.00039 0.00038 2.81650 R13 2.12830 -0.00001 0.00000 -0.00009 -0.00009 2.12821 R14 2.12046 0.00011 0.00000 0.00054 0.00054 2.12100 R15 2.08306 0.00001 0.00000 0.00009 0.00009 2.08315 R16 2.66181 0.00021 0.00000 -0.00021 -0.00021 2.66160 R17 2.81440 0.00006 0.00000 -0.00001 -0.00001 2.81439 R18 2.06590 -0.00010 0.00000 -0.00090 -0.00090 2.06500 R19 2.81380 0.00007 0.00000 0.00002 0.00002 2.81382 R20 2.06514 0.00001 0.00000 0.00015 0.00015 2.06529 R21 2.66036 0.00119 0.00000 0.00325 0.00325 2.66361 R22 2.30634 0.00062 0.00000 0.00025 0.00025 2.30659 R23 2.66228 0.00033 0.00000 0.00010 0.00009 2.66238 R24 2.30636 0.00021 0.00000 0.00021 0.00021 2.30657 A1 2.06311 -0.00006 0.00000 -0.00002 -0.00003 2.06308 A2 2.10077 -0.00002 0.00000 -0.00081 -0.00081 2.09996 A3 2.10713 0.00006 0.00000 0.00048 0.00048 2.10761 A4 2.06298 0.00000 0.00000 -0.00002 -0.00002 2.06296 A5 2.10044 0.00002 0.00000 -0.00017 -0.00017 2.10027 A6 2.10735 -0.00002 0.00000 -0.00020 -0.00020 2.10715 A7 2.09328 0.00005 0.00000 -0.00059 -0.00060 2.09268 A8 2.09326 -0.00001 0.00000 0.00018 0.00019 2.09344 A9 2.16293 -0.00020 0.00000 -0.00173 -0.00173 2.16120 A10 2.02908 -0.00002 0.00000 0.00030 0.00031 2.02939 A11 1.44817 0.00002 0.00000 0.00149 0.00149 1.44966 A12 1.42179 0.00011 0.00000 0.00070 0.00070 1.42250 A13 1.98153 0.00000 0.00000 0.00005 0.00002 1.98155 A14 1.92086 0.00006 0.00000 0.00062 0.00062 1.92148 A15 1.87567 0.00004 0.00000 -0.00005 -0.00004 1.87563 A16 1.91984 -0.00011 0.00000 -0.00031 -0.00030 1.91954 A17 1.90366 0.00001 0.00000 -0.00043 -0.00042 1.90324 A18 1.85759 0.00000 0.00000 0.00012 0.00011 1.85770 A19 1.98182 -0.00002 0.00000 0.00022 0.00020 1.98202 A20 1.90304 0.00000 0.00000 0.00043 0.00043 1.90347 A21 1.91946 -0.00002 0.00000 0.00024 0.00025 1.91971 A22 1.87385 0.00006 0.00000 0.00118 0.00119 1.87504 A23 1.92257 -0.00001 0.00000 -0.00087 -0.00086 1.92170 A24 1.85838 -0.00001 0.00000 -0.00127 -0.00127 1.85711 A25 2.09103 0.00004 0.00000 0.00178 0.00177 2.09280 A26 2.09532 -0.00010 0.00000 -0.00138 -0.00137 2.09395 A27 2.02945 0.00004 0.00000 -0.00005 -0.00004 2.02941 A28 1.86699 0.00020 0.00000 0.00045 0.00044 1.86743 A29 2.20151 0.00000 0.00000 -0.00088 -0.00087 2.20064 A30 2.10406 -0.00018 0.00000 0.00073 0.00074 2.10479 A31 1.86710 0.00020 0.00000 0.00079 0.00078 1.86788 A32 2.20226 -0.00004 0.00000 -0.00035 -0.00035 2.20191 A33 2.10549 -0.00017 0.00000 -0.00144 -0.00144 2.10405 A34 1.90352 -0.00035 0.00000 -0.00120 -0.00121 1.90231 A35 2.35292 -0.00022 0.00000 -0.00091 -0.00090 2.35202 A36 2.02666 0.00057 0.00000 0.00214 0.00214 2.02880 A37 1.88417 0.00007 0.00000 0.00027 0.00025 1.88442 A38 1.90281 -0.00011 0.00000 -0.00012 -0.00013 1.90268 A39 2.35230 -0.00004 0.00000 -0.00030 -0.00030 2.35200 A40 2.02803 0.00015 0.00000 0.00045 0.00045 2.02848 A41 1.12188 -0.00047 0.00000 0.00109 0.00109 1.12298 D1 0.00759 -0.00008 0.00000 -0.00426 -0.00426 0.00333 D2 2.98183 -0.00012 0.00000 -0.00692 -0.00692 2.97491 D3 -2.96817 0.00001 0.00000 -0.00191 -0.00191 -2.97008 D4 0.00607 -0.00003 0.00000 -0.00456 -0.00456 0.00151 D5 0.58852 0.00006 0.00000 -0.00130 -0.00130 0.58722 D6 -2.95334 0.00004 0.00000 -0.00030 -0.00030 -2.95364 D7 -2.71953 -0.00004 0.00000 -0.00379 -0.00380 -2.72333 D8 0.02179 -0.00005 0.00000 -0.00279 -0.00279 0.01900 D9 -0.59215 0.00007 0.00000 0.00096 0.00097 -0.59119 D10 2.95032 0.00000 0.00000 0.00120 0.00121 2.95153 D11 1.19764 0.00000 0.00000 0.00130 0.00130 1.19894 D12 2.71749 0.00010 0.00000 0.00362 0.00362 2.72111 D13 -0.02323 0.00004 0.00000 0.00386 0.00387 -0.01936 D14 -1.77590 0.00003 0.00000 0.00396 0.00396 -1.77194 D15 0.55424 -0.00001 0.00000 0.00837 0.00837 0.56262 D16 2.71473 -0.00011 0.00000 0.00848 0.00848 2.72321 D17 -1.55251 -0.00006 0.00000 0.00891 0.00892 -1.54360 D18 -2.97399 0.00005 0.00000 0.00812 0.00812 -2.96587 D19 -0.81350 -0.00004 0.00000 0.00823 0.00823 -0.80527 D20 1.20244 0.00001 0.00000 0.00866 0.00867 1.21111 D21 -1.63279 0.00019 0.00000 0.00965 0.00965 -1.62314 D22 0.52770 0.00010 0.00000 0.00976 0.00975 0.53746 D23 2.54364 0.00015 0.00000 0.01019 0.01019 2.55384 D24 -0.11332 -0.00005 0.00000 0.00231 0.00232 -0.11100 D25 2.00794 -0.00003 0.00000 0.00218 0.00217 2.01011 D26 -2.21601 -0.00008 0.00000 0.00198 0.00199 -2.21402 D27 0.01527 -0.00001 0.00000 -0.01311 -0.01311 0.00216 D28 -2.07309 -0.00007 0.00000 -0.01505 -0.01505 -2.08814 D29 2.17848 -0.00005 0.00000 -0.01390 -0.01391 2.16458 D30 -2.14578 -0.00001 0.00000 -0.01372 -0.01372 -2.15949 D31 2.04905 -0.00007 0.00000 -0.01566 -0.01566 2.03339 D32 0.01743 -0.00005 0.00000 -0.01451 -0.01451 0.00292 D33 2.10618 0.00005 0.00000 -0.01344 -0.01344 2.09274 D34 0.01782 -0.00001 0.00000 -0.01538 -0.01538 0.00244 D35 -2.01379 0.00001 0.00000 -0.01423 -0.01424 -2.02803 D36 -0.57500 -0.00002 0.00000 0.01046 0.01046 -0.56454 D37 2.95224 0.00003 0.00000 0.00981 0.00981 2.96205 D38 1.52990 0.00001 0.00000 0.01195 0.01195 1.54185 D39 -1.22604 0.00006 0.00000 0.01130 0.01130 -1.21475 D40 -2.73652 0.00003 0.00000 0.01065 0.01065 -2.72587 D41 0.79072 0.00007 0.00000 0.01000 0.01000 0.80071 D42 0.00204 0.00001 0.00000 0.00015 0.00015 0.00219 D43 2.65581 -0.00006 0.00000 -0.00229 -0.00229 2.65352 D44 -2.64661 0.00002 0.00000 -0.00076 -0.00076 -2.64737 D45 0.00716 -0.00005 0.00000 -0.00320 -0.00320 0.00396 D46 0.00941 -0.00006 0.00000 -0.00554 -0.00554 0.00388 D47 -3.12074 -0.00007 0.00000 -0.00923 -0.00923 -3.12997 D48 2.69117 -0.00002 0.00000 -0.00522 -0.00523 2.68595 D49 -0.43897 -0.00002 0.00000 -0.00892 -0.00892 -0.44789 D50 -1.93406 0.00017 0.00000 -0.00024 -0.00024 -1.93431 D51 1.76094 0.00008 0.00000 -0.00111 -0.00111 1.75983 D52 -0.01287 0.00005 0.00000 0.00530 0.00530 -0.00757 D53 3.11381 0.00014 0.00000 0.00797 0.00797 3.12178 D54 -2.69921 0.00008 0.00000 0.00726 0.00726 -2.69195 D55 0.42747 0.00017 0.00000 0.00993 0.00993 0.43740 D56 0.01876 -0.00009 0.00000 -0.00877 -0.00877 0.00999 D57 -3.11105 -0.00015 0.00000 -0.01085 -0.01086 -3.12191 D58 -0.01748 0.00009 0.00000 0.00885 0.00885 -0.00862 D59 3.11506 0.00010 0.00000 0.01177 0.01177 3.12683 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.028269 0.001800 NO RMS Displacement 0.005877 0.001200 NO Predicted change in Energy=-1.327030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982284 0.659724 -1.130048 2 6 0 1.381571 -0.517109 -0.491414 3 6 0 0.414684 -1.262542 0.179812 4 6 0 -0.716286 -0.570878 0.861098 5 6 0 -1.149764 0.713963 0.167609 6 6 0 -0.359929 1.025496 -1.057331 7 1 0 1.674448 1.189567 -1.802017 8 1 0 2.391712 -0.922706 -0.654156 9 1 0 0.652965 -2.277477 0.538106 10 1 0 -1.590916 -1.267320 0.959811 11 1 0 -0.382231 -0.328314 1.908840 12 1 0 -1.022567 1.577177 0.879659 13 1 0 -2.243379 0.666054 -0.080294 14 1 0 -0.743229 1.842411 -1.690512 15 6 0 -0.734657 -1.821355 -1.562283 16 6 0 -1.141505 -0.634653 -2.202572 17 6 0 -0.321508 -0.503015 -3.438465 18 8 0 0.565392 -1.595561 -3.519108 19 6 0 0.339468 -2.422249 -2.400870 20 8 0 1.023120 -3.430843 -2.328855 21 8 0 -0.267888 0.304250 -4.352415 22 1 0 -1.353960 -2.449712 -0.917510 23 1 0 -2.131347 -0.175454 -2.141056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397219 0.000000 3 C 2.394371 1.393229 0.000000 4 C 2.892090 2.496635 1.490517 0.000000 5 C 2.496494 2.890935 2.520757 1.523038 0.000000 6 C 1.393058 2.394309 2.713976 2.521065 1.490426 7 H 1.100621 2.171682 3.395216 3.988353 3.475888 8 H 2.171876 1.100626 2.172472 3.475548 3.986983 9 H 3.393868 2.165565 1.102382 2.211708 3.512237 10 H 3.834367 3.391836 2.151941 1.122387 2.178917 11 H 3.474617 2.984604 2.120706 1.126142 2.169639 12 H 2.983298 3.470700 3.258754 2.169861 1.126203 13 H 3.392185 3.835252 3.294303 2.179043 1.122384 14 H 2.165701 3.394104 3.805208 3.512179 2.211623 15 C 3.048026 2.706702 2.160590 2.727050 3.097205 16 C 2.708541 3.050867 2.914056 3.093695 2.727012 17 C 2.894931 3.403790 3.769720 4.318182 3.894973 18 O 3.311755 3.316042 3.716938 4.677486 4.676275 19 C 3.395108 2.891636 2.830282 3.896489 4.318648 20 O 4.262810 3.463311 3.371222 4.623931 5.304072 21 O 3.474613 4.278162 4.843740 5.305433 4.623439 22 H 3.895100 3.376336 2.396161 2.664599 3.350824 23 H 3.378514 3.895978 3.612542 3.342407 2.661673 6 7 8 9 10 6 C 0.000000 7 H 2.172594 0.000000 8 H 3.395522 2.508735 0.000000 9 H 3.805391 4.305810 2.506019 0.000000 10 H 3.292597 4.932199 4.311030 2.496649 0.000000 11 H 3.260593 4.506035 3.823220 2.598034 1.800919 12 H 2.120229 3.823025 4.501034 4.216921 2.901829 13 H 2.152018 4.311353 4.933309 4.175596 2.290297 14 H 1.102355 2.506751 4.306711 4.887696 4.172914 15 C 2.915468 3.863536 3.377343 2.558354 2.720494 16 C 2.162991 3.379025 3.868357 3.664739 3.256210 17 C 2.829774 3.086525 3.910253 4.462223 4.641162 18 O 3.713018 3.454757 3.463542 4.115054 4.981779 19 C 3.765793 3.896923 3.084047 2.959192 4.044059 20 O 4.836172 4.695740 3.311859 3.112352 4.725393 21 O 3.374351 3.325806 4.717627 5.606289 5.695610 22 H 3.617281 4.816426 4.053537 2.485203 2.231262 23 H 2.398888 4.057377 4.819473 4.398728 3.331608 11 12 13 14 15 11 H 0.000000 12 H 2.258349 0.000000 13 H 2.899878 1.800566 0.000000 14 H 4.218732 2.598876 2.495409 0.000000 15 C 3.795006 4.194758 3.264925 3.666019 0.000000 16 C 4.192141 3.795588 2.722137 2.560600 1.408459 17 C 5.350503 4.844056 4.041983 2.955370 2.329973 18 O 5.653895 5.651286 4.982925 4.108029 2.360143 19 C 4.845515 5.349058 4.646911 4.456923 1.489311 20 O 5.436797 6.289648 5.701808 5.597739 2.503570 21 O 6.294166 5.437323 4.720644 3.110887 3.538489 22 H 3.665084 4.422158 3.346640 4.403731 1.092750 23 H 4.414117 3.664127 2.228772 2.490309 2.234886 16 17 18 19 20 16 C 0.000000 17 C 1.489011 0.000000 18 O 2.360108 1.409522 0.000000 19 C 2.329829 2.279683 1.408869 0.000000 20 O 3.538393 3.407556 2.234833 1.220585 0.000000 21 O 2.503311 1.220596 2.235629 3.407522 4.439867 22 H 2.234047 3.348254 3.343920 2.251402 2.933432 23 H 1.092903 2.250797 3.344868 3.349705 4.536904 21 22 23 21 O 0.000000 22 H 4.534582 0.000000 23 H 2.931331 2.696970 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 0.844380 -0.691815 1.439935 2 6 0 0.849752 0.705379 1.433414 3 6 0 1.306060 1.356641 0.289418 4 6 0 2.402289 0.754263 -0.521177 5 6 0 2.399338 -0.768742 -0.511647 6 6 0 1.299333 -1.357288 0.303812 7 1 0 0.345602 -1.241723 2.252455 8 1 0 0.356557 1.266963 2.241349 9 1 0 1.157975 2.443424 0.178874 10 1 0 2.352890 1.131296 -1.577188 11 1 0 3.378153 1.122556 -0.096624 12 1 0 3.372705 -1.135726 -0.080125 13 1 0 2.351534 -1.158956 -1.562928 14 1 0 1.145227 -2.444193 0.203440 15 6 0 -0.276807 0.702520 -1.027702 16 6 0 -0.278185 -0.705936 -1.024988 17 6 0 -1.468628 -1.139152 -0.242476 18 8 0 -2.154699 0.002469 0.218784 19 6 0 -1.465087 1.140527 -0.244002 20 8 0 -1.944135 2.221594 0.058712 21 8 0 -1.953995 -2.218261 0.057186 22 1 0 0.143616 1.344258 -1.805853 23 1 0 0.143718 -1.352702 -1.798376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574352 0.8582859 0.6510910 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6277104211 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515017175941E-01 A.U. after 18 cycles Convg = 0.6780D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069824 -0.000027058 0.000124546 2 6 -0.000068872 -0.000021804 -0.000222657 3 6 0.000115649 -0.000025754 0.000096791 4 6 -0.000017205 0.000094037 -0.000004585 5 6 -0.000009919 0.000118455 0.000164677 6 6 -0.000056716 -0.000032590 -0.000156048 7 1 -0.000020502 0.000030678 0.000013377 8 1 -0.000009053 -0.000009349 -0.000014615 9 1 0.000007861 0.000012085 0.000065898 10 1 -0.000024072 0.000026125 -0.000030063 11 1 0.000002542 -0.000037871 -0.000001268 12 1 -0.000001376 -0.000011957 0.000008250 13 1 0.000000991 -0.000081115 -0.000009542 14 1 -0.000002552 0.000017829 0.000016387 15 6 0.000076867 0.000117676 0.000064654 16 6 0.000122831 0.000226787 0.000044365 17 6 0.000068122 -0.000355019 -0.000106347 18 8 -0.000214629 0.000333562 -0.000052350 19 6 0.000029039 0.000082107 0.000028966 20 8 -0.000082447 -0.000024093 -0.000051115 21 8 0.000131854 -0.000126732 0.000151856 22 1 -0.000075538 -0.000222736 -0.000021616 23 1 -0.000042697 -0.000083263 -0.000109561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355019 RMS 0.000103690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441863 RMS 0.000078261 Search for a saddle point. Step number 71 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 Eigenvalues --- -0.58703 0.00121 0.00930 0.00994 0.01206 Eigenvalues --- 0.01363 0.01397 0.01630 0.02280 0.02831 Eigenvalues --- 0.03559 0.04061 0.04327 0.04658 0.05187 Eigenvalues --- 0.05542 0.05744 0.06125 0.06848 0.07614 Eigenvalues --- 0.07759 0.08847 0.09266 0.09446 0.09769 Eigenvalues --- 0.10165 0.10652 0.11558 0.12450 0.13058 Eigenvalues --- 0.14097 0.16592 0.19924 0.21189 0.22422 Eigenvalues --- 0.24504 0.26537 0.28387 0.28819 0.30864 Eigenvalues --- 0.32135 0.32773 0.32965 0.33439 0.34825 Eigenvalues --- 0.35262 0.35723 0.36299 0.36527 0.37410 Eigenvalues --- 0.38458 0.40102 0.42657 0.46486 0.50373 Eigenvalues --- 0.56159 0.72872 0.75961 0.89204 1.19293 Eigenvalues --- 1.21145 1.23662 2.130751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59515 0.31449 -0.26370 -0.21325 -0.18490 R1 A29 D21 D24 D11 1 0.17958 0.15477 -0.13451 0.13243 0.12628 RFO step: Lambda0=1.036383401D-08 Lambda=-2.49964734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087182 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00001 0.00000 0.00002 0.00002 2.64038 R2 2.63250 0.00007 0.00000 0.00006 0.00006 2.63256 R3 2.07987 -0.00001 0.00000 -0.00004 -0.00004 2.07984 R4 2.63282 0.00002 0.00000 -0.00013 -0.00013 2.63269 R5 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R6 2.81667 0.00007 0.00000 0.00003 0.00003 2.81670 R7 2.08320 0.00001 0.00000 0.00002 0.00002 2.08322 R8 4.52809 0.00004 0.00000 0.00200 0.00200 4.53009 R9 2.87813 -0.00006 0.00000 -0.00005 -0.00005 2.87807 R10 2.12100 0.00000 0.00000 0.00010 0.00010 2.12110 R11 2.12810 -0.00001 0.00000 -0.00010 -0.00010 2.12800 R12 2.81650 0.00006 0.00000 0.00001 0.00001 2.81651 R13 2.12821 0.00000 0.00000 -0.00007 -0.00007 2.12814 R14 2.12100 0.00000 0.00000 0.00008 0.00008 2.12108 R15 2.08315 0.00000 0.00000 0.00004 0.00004 2.08319 R16 2.66160 0.00007 0.00000 0.00010 0.00010 2.66170 R17 2.81439 -0.00003 0.00000 -0.00008 -0.00008 2.81431 R18 2.06500 0.00017 0.00000 0.00012 0.00012 2.06512 R19 2.81382 0.00000 0.00000 0.00012 0.00012 2.81394 R20 2.06529 0.00000 0.00000 -0.00002 -0.00002 2.06527 R21 2.66361 -0.00044 0.00000 -0.00127 -0.00127 2.66234 R22 2.30659 -0.00019 0.00000 -0.00008 -0.00008 2.30652 R23 2.66238 -0.00005 0.00000 0.00023 0.00023 2.66260 R24 2.30657 -0.00003 0.00000 -0.00005 -0.00005 2.30652 A1 2.06308 0.00004 0.00000 -0.00008 -0.00008 2.06300 A2 2.09996 0.00001 0.00000 0.00047 0.00047 2.10043 A3 2.10761 -0.00005 0.00000 -0.00031 -0.00031 2.10730 A4 2.06296 -0.00002 0.00000 0.00017 0.00017 2.06313 A5 2.10027 0.00002 0.00000 -0.00042 -0.00042 2.09985 A6 2.10715 0.00001 0.00000 0.00007 0.00007 2.10722 A7 2.09268 -0.00004 0.00000 0.00048 0.00048 2.09316 A8 2.09344 0.00008 0.00000 -0.00015 -0.00015 2.09329 A9 2.16120 -0.00016 0.00000 -0.00108 -0.00108 2.16012 A10 2.02939 -0.00004 0.00000 -0.00020 -0.00020 2.02918 A11 1.44966 0.00013 0.00000 -0.00028 -0.00028 1.44939 A12 1.42250 0.00001 0.00000 0.00097 0.00097 1.42347 A13 1.98155 0.00008 0.00000 0.00016 0.00016 1.98171 A14 1.92148 0.00000 0.00000 -0.00023 -0.00023 1.92126 A15 1.87563 -0.00005 0.00000 0.00005 0.00005 1.87567 A16 1.91954 -0.00006 0.00000 -0.00062 -0.00062 1.91891 A17 1.90324 0.00001 0.00000 0.00073 0.00073 1.90396 A18 1.85770 0.00002 0.00000 -0.00006 -0.00006 1.85763 A19 1.98202 -0.00004 0.00000 -0.00007 -0.00007 1.98195 A20 1.90347 0.00001 0.00000 0.00025 0.00025 1.90373 A21 1.91971 -0.00004 0.00000 -0.00051 -0.00051 1.91920 A22 1.87504 0.00004 0.00000 -0.00019 -0.00019 1.87485 A23 1.92170 0.00002 0.00000 0.00004 0.00004 1.92174 A24 1.85711 0.00002 0.00000 0.00053 0.00053 1.85763 A25 2.09280 -0.00003 0.00000 0.00017 0.00017 2.09297 A26 2.09395 0.00003 0.00000 -0.00019 -0.00019 2.09376 A27 2.02941 -0.00001 0.00000 -0.00041 -0.00041 2.02901 A28 1.86743 -0.00011 0.00000 -0.00005 -0.00005 1.86739 A29 2.20064 0.00027 0.00000 0.00013 0.00013 2.20077 A30 2.10479 -0.00017 0.00000 -0.00042 -0.00042 2.10438 A31 1.86788 -0.00007 0.00000 -0.00032 -0.00032 1.86756 A32 2.20191 0.00006 0.00000 -0.00025 -0.00025 2.20166 A33 2.10405 -0.00003 0.00000 0.00020 0.00020 2.10426 A34 1.90231 0.00013 0.00000 0.00045 0.00045 1.90276 A35 2.35202 0.00005 0.00000 0.00029 0.00029 2.35232 A36 2.02880 -0.00018 0.00000 -0.00074 -0.00074 2.02806 A37 1.88442 -0.00001 0.00000 -0.00002 -0.00002 1.88440 A38 1.90268 0.00006 0.00000 -0.00005 -0.00005 1.90263 A39 2.35200 -0.00003 0.00000 0.00012 0.00012 2.35212 A40 2.02848 -0.00003 0.00000 -0.00008 -0.00008 2.02840 A41 1.12298 -0.00027 0.00000 -0.00026 -0.00026 1.12272 D1 0.00333 -0.00002 0.00000 -0.00120 -0.00120 0.00212 D2 2.97491 0.00001 0.00000 -0.00236 -0.00236 2.97255 D3 -2.97008 -0.00002 0.00000 -0.00174 -0.00174 -2.97182 D4 0.00151 0.00002 0.00000 -0.00290 -0.00290 -0.00139 D5 0.58722 0.00003 0.00000 0.00033 0.00033 0.58755 D6 -2.95364 0.00000 0.00000 -0.00097 -0.00097 -2.95461 D7 -2.72333 0.00003 0.00000 0.00095 0.00095 -2.72239 D8 0.01900 0.00001 0.00000 -0.00035 -0.00035 0.01864 D9 -0.59119 0.00004 0.00000 0.00189 0.00189 -0.58930 D10 2.95153 0.00005 0.00000 0.00157 0.00157 2.95310 D11 1.19894 0.00009 0.00000 0.00109 0.00109 1.20004 D12 2.72111 0.00001 0.00000 0.00310 0.00310 2.72421 D13 -0.01936 0.00001 0.00000 0.00278 0.00278 -0.01658 D14 -1.77194 0.00005 0.00000 0.00230 0.00230 -1.76964 D15 0.56262 -0.00003 0.00000 -0.00155 -0.00155 0.56107 D16 2.72321 -0.00005 0.00000 -0.00243 -0.00243 2.72078 D17 -1.54360 -0.00006 0.00000 -0.00260 -0.00260 -1.54619 D18 -2.96587 -0.00001 0.00000 -0.00124 -0.00124 -2.96710 D19 -0.80527 -0.00003 0.00000 -0.00212 -0.00212 -0.80739 D20 1.21111 -0.00004 0.00000 -0.00228 -0.00228 1.20882 D21 -1.62314 0.00008 0.00000 -0.00023 -0.00023 -1.62337 D22 0.53746 0.00006 0.00000 -0.00111 -0.00111 0.53635 D23 2.55384 0.00005 0.00000 -0.00127 -0.00127 2.55256 D24 -0.11100 0.00013 0.00000 -0.00059 -0.00059 -0.11159 D25 2.01011 0.00014 0.00000 -0.00048 -0.00048 2.00963 D26 -2.21402 0.00006 0.00000 -0.00083 -0.00083 -2.21486 D27 0.00216 0.00004 0.00000 0.00065 0.00065 0.00281 D28 -2.08814 0.00001 0.00000 0.00075 0.00075 -2.08739 D29 2.16458 0.00000 0.00000 0.00026 0.00026 2.16483 D30 -2.15949 0.00002 0.00000 0.00131 0.00131 -2.15819 D31 2.03339 -0.00001 0.00000 0.00141 0.00141 2.03480 D32 0.00292 -0.00001 0.00000 0.00092 0.00092 0.00384 D33 2.09274 0.00003 0.00000 0.00132 0.00132 2.09406 D34 0.00244 0.00000 0.00000 0.00142 0.00142 0.00386 D35 -2.02803 0.00000 0.00000 0.00093 0.00093 -2.02710 D36 -0.56454 -0.00002 0.00000 -0.00007 -0.00007 -0.56461 D37 2.96205 -0.00001 0.00000 0.00114 0.00114 2.96319 D38 1.54185 -0.00001 0.00000 0.00008 0.00008 1.54193 D39 -1.21475 0.00001 0.00000 0.00129 0.00129 -1.21346 D40 -2.72587 0.00004 0.00000 0.00062 0.00062 -2.72525 D41 0.80071 0.00006 0.00000 0.00183 0.00183 0.80254 D42 0.00219 0.00000 0.00000 -0.00021 -0.00021 0.00198 D43 2.65352 -0.00010 0.00000 -0.00093 -0.00093 2.65259 D44 -2.64737 0.00009 0.00000 0.00061 0.00061 -2.64677 D45 0.00396 -0.00001 0.00000 -0.00011 -0.00011 0.00385 D46 0.00388 0.00000 0.00000 -0.00034 -0.00034 0.00353 D47 -3.12997 0.00004 0.00000 -0.00019 -0.00019 -3.13015 D48 2.68595 0.00007 0.00000 -0.00093 -0.00093 2.68502 D49 -0.44789 0.00010 0.00000 -0.00077 -0.00077 -0.44866 D50 -1.93431 -0.00004 0.00000 -0.00003 -0.00003 -1.93434 D51 1.75983 0.00002 0.00000 0.00077 0.00077 1.76060 D52 -0.00757 0.00000 0.00000 0.00069 0.00069 -0.00688 D53 3.12178 0.00004 0.00000 0.00147 0.00147 3.12325 D54 -2.69195 0.00006 0.00000 0.00150 0.00150 -2.69045 D55 0.43740 0.00010 0.00000 0.00228 0.00228 0.43968 D56 0.00999 0.00000 0.00000 -0.00090 -0.00090 0.00909 D57 -3.12191 -0.00003 0.00000 -0.00152 -0.00152 -3.12343 D58 -0.00862 0.00000 0.00000 0.00077 0.00077 -0.00785 D59 3.12683 -0.00003 0.00000 0.00065 0.00065 3.12749 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.004731 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-1.244646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982285 0.659752 -1.130256 2 6 0 1.381567 -0.517203 -0.491821 3 6 0 0.415163 -1.262102 0.180548 4 6 0 -0.716356 -0.570639 0.861161 5 6 0 -1.149830 0.714120 0.167578 6 6 0 -0.359975 1.025445 -1.057406 7 1 0 1.674251 1.190325 -1.801820 8 1 0 2.391051 -0.923633 -0.656660 9 1 0 0.654045 -2.276509 0.539967 10 1 0 -1.591136 -1.267178 0.958433 11 1 0 -0.383427 -0.328976 1.909413 12 1 0 -1.022597 1.577564 0.879283 13 1 0 -2.243437 0.665512 -0.080427 14 1 0 -0.742966 1.843109 -1.689843 15 6 0 -0.734493 -1.821406 -1.562004 16 6 0 -1.141359 -0.634565 -2.202137 17 6 0 -0.321298 -0.503288 -3.438102 18 8 0 0.564501 -1.595797 -3.519581 19 6 0 0.339196 -2.422401 -2.401004 20 8 0 1.022880 -3.430969 -2.329355 21 8 0 -0.266350 0.304299 -4.351634 22 1 0 -1.353824 -2.450178 -0.917556 23 1 0 -2.131412 -0.175828 -2.140750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394443 1.393159 0.000000 4 C 2.892228 2.496938 1.490533 0.000000 5 C 2.496647 2.891183 2.520878 1.523011 0.000000 6 C 1.393090 2.394289 2.714082 2.520990 1.490430 7 H 1.100601 2.171961 3.395509 3.988416 3.475736 8 H 2.171641 1.100642 2.172467 3.476257 3.987411 9 H 3.393968 2.165417 1.102392 2.211596 3.512336 10 H 3.833820 3.391558 2.151828 1.122439 2.178473 11 H 3.475965 2.986061 2.120717 1.126088 2.170117 12 H 2.983316 3.471021 3.258694 2.169998 1.126165 13 H 3.392264 3.835195 3.294231 2.178678 1.122429 14 H 2.165632 3.394109 3.805517 3.512052 2.211373 15 C 3.047930 2.706279 2.161254 2.726990 3.097234 16 C 2.708145 3.050264 2.914404 3.093301 2.726642 17 C 2.894503 3.403015 3.769987 4.317901 3.894802 18 O 3.312238 3.316367 3.718146 4.677867 4.676515 19 C 3.395296 2.891591 2.831339 3.896785 4.318863 20 O 4.263038 3.463411 3.372376 4.624480 5.304443 21 O 3.473142 4.276524 4.843423 5.304833 4.622961 22 H 3.895422 3.376390 2.397222 2.665120 3.351404 23 H 3.378521 3.895707 3.612957 3.342114 2.661558 6 7 8 9 10 6 C 0.000000 7 H 2.172421 0.000000 8 H 3.395239 2.508787 0.000000 9 H 3.805619 4.306243 2.505869 0.000000 10 H 3.291730 4.931640 4.310958 2.496938 0.000000 11 H 3.261445 4.507279 3.825712 2.597040 1.800874 12 H 2.120064 3.822468 4.502010 4.216651 2.902079 13 H 2.152085 4.311253 4.933144 4.175618 2.289109 14 H 1.102376 2.506313 4.306320 4.888246 4.172127 15 C 2.915381 3.863946 3.375599 2.559968 2.719119 16 C 2.162545 3.379072 3.866520 3.665868 3.254489 17 C 2.829529 3.086739 3.907677 4.463254 4.639562 18 O 3.713202 3.456113 3.461850 4.117197 4.980699 19 C 3.765865 3.897843 3.082069 2.961372 4.043085 20 O 4.836297 4.696694 3.310066 3.114775 4.724893 21 O 3.373537 3.324533 4.714067 5.606733 5.693980 22 H 3.617630 4.817097 4.052468 2.487182 2.230502 23 H 2.398891 4.057625 4.818133 4.399758 3.329846 11 12 13 14 15 11 H 0.000000 12 H 2.259336 0.000000 13 H 2.899674 1.800926 0.000000 14 H 4.219225 2.597906 2.495669 0.000000 15 C 3.794909 4.194746 3.264468 3.666754 0.000000 16 C 4.191979 3.795098 2.721476 2.561255 1.408511 17 C 5.350716 4.843716 4.041620 2.956314 2.329787 18 O 5.654854 5.651469 4.982551 4.108952 2.360167 19 C 4.846061 5.349251 4.646534 4.457735 1.489269 20 O 5.437574 6.290051 5.701549 5.598490 2.503573 21 O 6.294080 5.436507 4.720440 3.111307 3.538335 22 H 3.665095 4.422788 3.346598 4.404757 1.092812 23 H 4.413924 3.663940 2.228302 2.491427 2.234784 16 17 18 19 20 16 C 0.000000 17 C 1.489074 0.000000 18 O 2.359996 1.408848 0.000000 19 C 2.329796 2.279214 1.408989 0.000000 20 O 3.538360 3.406971 2.234862 1.220560 0.000000 21 O 2.503486 1.220556 2.234500 3.406837 4.438914 22 H 2.234221 3.348080 3.343721 2.251157 2.933232 23 H 1.092893 2.250971 3.344463 3.349437 4.536637 21 22 23 21 O 0.000000 22 H 4.534604 0.000000 23 H 2.932062 2.696945 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 0.844311 -0.692278 1.439664 2 6 0 0.849037 0.704930 1.433634 3 6 0 1.306369 1.356983 0.290583 4 6 0 2.402238 0.754953 -0.520787 5 6 0 2.399624 -0.768030 -0.511876 6 6 0 1.299619 -1.357061 0.303241 7 1 0 0.346354 -1.243140 2.252015 8 1 0 0.353528 1.265611 2.240802 9 1 0 1.159081 2.444005 0.181227 10 1 0 2.351487 1.131764 -1.576868 11 1 0 3.378242 1.124037 -0.097387 12 1 0 3.372860 -1.135229 -0.080338 13 1 0 2.351610 -1.157306 -1.563543 14 1 0 1.146767 -2.444177 0.203002 15 6 0 -0.276786 0.703013 -1.027355 16 6 0 -0.277541 -0.705496 -1.025153 17 6 0 -1.468124 -1.139082 -0.242940 18 8 0 -2.155097 0.001423 0.217678 19 6 0 -1.465573 1.140131 -0.244007 20 8 0 -1.945283 2.220758 0.059128 21 8 0 -1.952912 -2.218149 0.057645 22 1 0 0.143031 1.345372 -1.805409 23 1 0 0.144328 -1.351565 -1.799127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576962 0.8582381 0.6511175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6362156409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515029008603E-01 A.U. after 12 cycles Convg = 0.5369D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003959 0.000002450 0.000155269 2 6 -0.000068159 -0.000023644 -0.000281421 3 6 0.000103426 -0.000020641 0.000064953 4 6 -0.000028843 0.000026057 -0.000023641 5 6 0.000029737 0.000058724 0.000167183 6 6 -0.000037249 0.000031120 -0.000118143 7 1 0.000000908 -0.000015224 -0.000013577 8 1 0.000013782 0.000009287 0.000070807 9 1 -0.000028438 -0.000004059 0.000016802 10 1 -0.000001437 0.000004262 0.000005326 11 1 0.000003521 0.000019230 -0.000003092 12 1 -0.000029176 -0.000015984 0.000029351 13 1 0.000023863 -0.000019926 0.000004588 14 1 -0.000013478 -0.000019454 -0.000024144 15 6 0.000025411 0.000078336 0.000067764 16 6 0.000118667 0.000162158 0.000043979 17 6 -0.000134783 -0.000018772 -0.000090300 18 8 0.000097259 -0.000139036 0.000061655 19 6 0.000057938 0.000028136 0.000043407 20 8 -0.000068317 -0.000044229 -0.000050538 21 8 0.000007011 0.000114648 -0.000004369 22 1 -0.000030306 -0.000159978 -0.000007028 23 1 -0.000037377 -0.000053462 -0.000114830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281421 RMS 0.000073353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224932 RMS 0.000060832 Search for a saddle point. Step number 72 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 Eigenvalues --- -0.58635 0.00030 0.00854 0.00961 0.01106 Eigenvalues --- 0.01315 0.01383 0.01648 0.02257 0.02835 Eigenvalues --- 0.03535 0.04064 0.04342 0.04667 0.05155 Eigenvalues --- 0.05516 0.05779 0.06106 0.06887 0.07541 Eigenvalues --- 0.07818 0.08797 0.09278 0.09456 0.09778 Eigenvalues --- 0.10179 0.10662 0.11565 0.12446 0.13075 Eigenvalues --- 0.14092 0.16616 0.19938 0.21247 0.22565 Eigenvalues --- 0.24504 0.26552 0.28447 0.28853 0.30870 Eigenvalues --- 0.32141 0.32783 0.32968 0.33458 0.34824 Eigenvalues --- 0.35270 0.35722 0.36306 0.36536 0.37671 Eigenvalues --- 0.38498 0.40109 0.42683 0.46492 0.50347 Eigenvalues --- 0.56179 0.72863 0.75945 0.89205 1.19315 Eigenvalues --- 1.21170 1.23707 2.094971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59267 0.32116 -0.26363 -0.21284 -0.18524 R1 A29 D21 D24 D11 1 0.17970 0.15497 -0.13415 0.13015 0.12665 RFO step: Lambda0=2.254214371D-09 Lambda=-1.90805357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570037 RMS(Int)= 0.00002134 Iteration 2 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00001 0.00000 -0.00001 0.00000 2.64038 R2 2.63256 0.00005 0.00000 0.00010 0.00010 2.63266 R3 2.07984 0.00000 0.00000 0.00007 0.00007 2.07991 R4 2.63269 0.00000 0.00000 -0.00031 -0.00031 2.63238 R5 2.07991 0.00000 0.00000 0.00001 0.00001 2.07993 R6 2.81670 0.00006 0.00000 -0.00016 -0.00016 2.81654 R7 2.08322 0.00000 0.00000 0.00003 0.00003 2.08325 R8 4.53009 0.00001 0.00000 0.00659 0.00659 4.53669 R9 2.87807 -0.00006 0.00000 0.00008 0.00007 2.87815 R10 2.12110 0.00000 0.00000 0.00025 0.00025 2.12136 R11 2.12800 0.00000 0.00000 -0.00017 -0.00017 2.12783 R12 2.81651 0.00008 0.00000 0.00026 0.00026 2.81676 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12816 R14 2.12108 -0.00002 0.00000 -0.00001 -0.00001 2.12107 R15 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08316 R16 2.66170 0.00013 0.00000 0.00001 0.00001 2.66171 R17 2.81431 0.00002 0.00000 0.00016 0.00016 2.81447 R18 2.06512 0.00014 0.00000 -0.00003 -0.00003 2.06509 R19 2.81394 0.00002 0.00000 0.00011 0.00011 2.81405 R20 2.06527 0.00000 0.00000 -0.00003 -0.00003 2.06524 R21 2.66234 0.00013 0.00000 0.00250 0.00250 2.66483 R22 2.30652 0.00008 0.00000 0.00015 0.00015 2.30667 R23 2.66260 -0.00003 0.00000 -0.00081 -0.00081 2.66179 R24 2.30652 0.00000 0.00000 0.00007 0.00007 2.30660 A1 2.06300 0.00006 0.00000 0.00009 0.00008 2.06308 A2 2.10043 -0.00004 0.00000 -0.00067 -0.00067 2.09976 A3 2.10730 -0.00002 0.00000 0.00051 0.00051 2.10782 A4 2.06313 -0.00002 0.00000 0.00020 0.00020 2.06333 A5 2.09985 0.00005 0.00000 0.00011 0.00011 2.09996 A6 2.10722 -0.00002 0.00000 -0.00040 -0.00039 2.10683 A7 2.09316 -0.00004 0.00000 0.00243 0.00241 2.09558 A8 2.09329 0.00009 0.00000 -0.00022 -0.00021 2.09308 A9 2.16012 -0.00015 0.00000 -0.00318 -0.00318 2.15694 A10 2.02918 -0.00005 0.00000 -0.00118 -0.00118 2.02801 A11 1.44939 0.00016 0.00000 -0.00059 -0.00058 1.44880 A12 1.42347 -0.00002 0.00000 0.00072 0.00072 1.42418 A13 1.98171 0.00008 0.00000 0.00021 0.00018 1.98189 A14 1.92126 -0.00001 0.00000 -0.00185 -0.00184 1.91941 A15 1.87567 -0.00003 0.00000 0.00200 0.00201 1.87769 A16 1.91891 -0.00004 0.00000 -0.00013 -0.00012 1.91879 A17 1.90396 -0.00002 0.00000 0.00018 0.00019 1.90415 A18 1.85763 0.00002 0.00000 -0.00037 -0.00038 1.85726 A19 1.98195 -0.00004 0.00000 -0.00005 -0.00008 1.98187 A20 1.90373 0.00000 0.00000 0.00020 0.00021 1.90394 A21 1.91920 -0.00001 0.00000 -0.00001 0.00000 1.91920 A22 1.87485 0.00006 0.00000 0.00014 0.00015 1.87500 A23 1.92174 0.00000 0.00000 -0.00032 -0.00031 1.92143 A24 1.85763 0.00000 0.00000 0.00005 0.00005 1.85768 A25 2.09297 -0.00006 0.00000 -0.00178 -0.00180 2.09117 A26 2.09376 0.00003 0.00000 0.00020 0.00020 2.09397 A27 2.02901 0.00003 0.00000 0.00040 0.00040 2.02941 A28 1.86739 -0.00004 0.00000 -0.00002 -0.00002 1.86737 A29 2.20077 0.00022 0.00000 0.00066 0.00065 2.20142 A30 2.10438 -0.00019 0.00000 -0.00176 -0.00176 2.10261 A31 1.86756 0.00002 0.00000 0.00051 0.00051 1.86807 A32 2.20166 0.00003 0.00000 -0.00028 -0.00028 2.20138 A33 2.10426 -0.00008 0.00000 -0.00073 -0.00073 2.10352 A34 1.90276 -0.00004 0.00000 -0.00086 -0.00086 1.90190 A35 2.35232 -0.00004 0.00000 -0.00075 -0.00075 2.35156 A36 2.02806 0.00008 0.00000 0.00162 0.00162 2.02969 A37 1.88440 0.00001 0.00000 0.00003 0.00003 1.88442 A38 1.90263 0.00005 0.00000 0.00035 0.00035 1.90298 A39 2.35212 -0.00002 0.00000 -0.00022 -0.00022 2.35190 A40 2.02840 -0.00002 0.00000 -0.00013 -0.00013 2.02827 A41 1.12272 -0.00021 0.00000 -0.00118 -0.00118 1.12154 D1 0.00212 0.00000 0.00000 -0.00112 -0.00112 0.00101 D2 2.97255 0.00005 0.00000 -0.00172 -0.00172 2.97084 D3 -2.97182 0.00000 0.00000 -0.00071 -0.00071 -2.97253 D4 -0.00139 0.00005 0.00000 -0.00131 -0.00131 -0.00270 D5 0.58755 0.00002 0.00000 0.00329 0.00328 0.59083 D6 -2.95461 0.00002 0.00000 0.00002 0.00002 -2.95460 D7 -2.72239 0.00001 0.00000 0.00276 0.00276 -2.71963 D8 0.01864 0.00001 0.00000 -0.00051 -0.00051 0.01813 D9 -0.58930 0.00002 0.00000 0.00541 0.00541 -0.58388 D10 2.95310 0.00004 0.00000 0.00277 0.00277 2.95587 D11 1.20004 0.00010 0.00000 0.00420 0.00420 1.20423 D12 2.72421 -0.00004 0.00000 0.00596 0.00596 2.73017 D13 -0.01658 -0.00002 0.00000 0.00332 0.00332 -0.01326 D14 -1.76964 0.00004 0.00000 0.00475 0.00474 -1.76489 D15 0.56107 -0.00003 0.00000 -0.01230 -0.01230 0.54876 D16 2.72078 -0.00002 0.00000 -0.01375 -0.01375 2.70703 D17 -1.54619 -0.00003 0.00000 -0.01405 -0.01405 -1.56024 D18 -2.96710 -0.00001 0.00000 -0.00958 -0.00958 -2.97669 D19 -0.80739 -0.00001 0.00000 -0.01103 -0.01103 -0.81842 D20 1.20882 -0.00001 0.00000 -0.01133 -0.01133 1.19750 D21 -1.62337 0.00006 0.00000 -0.00880 -0.00880 -1.63216 D22 0.53635 0.00007 0.00000 -0.01024 -0.01024 0.52611 D23 2.55256 0.00007 0.00000 -0.01054 -0.01054 2.54202 D24 -0.11159 0.00014 0.00000 -0.00544 -0.00544 -0.11703 D25 2.00963 0.00016 0.00000 -0.00372 -0.00373 2.00590 D26 -2.21486 0.00008 0.00000 -0.00497 -0.00497 -2.21983 D27 0.00281 0.00005 0.00000 0.01406 0.01406 0.01687 D28 -2.08739 0.00000 0.00000 0.01378 0.01378 -2.07361 D29 2.16483 0.00001 0.00000 0.01360 0.01360 2.17844 D30 -2.15819 0.00003 0.00000 0.01644 0.01645 -2.14174 D31 2.03480 -0.00002 0.00000 0.01616 0.01616 2.05097 D32 0.00384 -0.00001 0.00000 0.01598 0.01598 0.01982 D33 2.09406 0.00004 0.00000 0.01686 0.01686 2.11092 D34 0.00386 -0.00001 0.00000 0.01658 0.01658 0.02044 D35 -2.02710 0.00000 0.00000 0.01640 0.01640 -2.01070 D36 -0.56461 -0.00003 0.00000 -0.01025 -0.01025 -0.57486 D37 2.96319 -0.00003 0.00000 -0.00708 -0.00708 2.95611 D38 1.54193 -0.00001 0.00000 -0.00993 -0.00994 1.53199 D39 -1.21346 -0.00001 0.00000 -0.00676 -0.00677 -1.22022 D40 -2.72525 0.00002 0.00000 -0.00996 -0.00996 -2.73521 D41 0.80254 0.00002 0.00000 -0.00679 -0.00679 0.79575 D42 0.00198 0.00000 0.00000 0.00017 0.00017 0.00215 D43 2.65259 -0.00009 0.00000 -0.00104 -0.00104 2.65155 D44 -2.64677 0.00008 0.00000 0.00305 0.00305 -2.64372 D45 0.00385 -0.00001 0.00000 0.00184 0.00184 0.00568 D46 0.00353 0.00001 0.00000 -0.00046 -0.00046 0.00308 D47 -3.13015 0.00004 0.00000 0.00099 0.00099 -3.12916 D48 2.68502 0.00007 0.00000 -0.00236 -0.00236 2.68267 D49 -0.44866 0.00010 0.00000 -0.00091 -0.00091 -0.44958 D50 -1.93434 -0.00006 0.00000 0.00024 0.00024 -1.93409 D51 1.76060 -0.00003 0.00000 0.00291 0.00291 1.76351 D52 -0.00688 0.00000 0.00000 0.00018 0.00018 -0.00670 D53 3.12325 0.00002 0.00000 0.00146 0.00146 3.12471 D54 -2.69045 0.00004 0.00000 0.00118 0.00118 -2.68927 D55 0.43968 0.00007 0.00000 0.00247 0.00247 0.44215 D56 0.00909 0.00000 0.00000 -0.00046 -0.00046 0.00862 D57 -3.12343 -0.00001 0.00000 -0.00147 -0.00147 -3.12490 D58 -0.00785 -0.00001 0.00000 0.00057 0.00057 -0.00728 D59 3.12749 -0.00003 0.00000 -0.00058 -0.00058 3.12691 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.026024 0.001800 NO RMS Displacement 0.005702 0.001200 NO Predicted change in Energy=-9.533861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981660 0.658934 -1.132170 2 6 0 1.381304 -0.516930 -0.491952 3 6 0 0.415795 -1.260182 0.183181 4 6 0 -0.719565 -0.570748 0.859256 5 6 0 -1.146834 0.718040 0.169222 6 6 0 -0.360630 1.024740 -1.059439 7 1 0 1.673711 1.187755 -1.805088 8 1 0 2.390178 -0.924516 -0.657712 9 1 0 0.655982 -2.272930 0.546439 10 1 0 -1.595370 -1.267771 0.944661 11 1 0 -0.396393 -0.335426 1.911896 12 1 0 -1.009941 1.579820 0.881164 13 1 0 -2.241885 0.677723 -0.073818 14 1 0 -0.744070 1.841293 -1.693016 15 6 0 -0.732284 -1.823783 -1.561275 16 6 0 -1.141834 -0.637165 -2.200125 17 6 0 -0.323312 -0.502731 -3.436842 18 8 0 0.564916 -1.594870 -3.519678 19 6 0 0.342072 -2.422014 -2.401550 20 8 0 1.027046 -3.429860 -2.331442 21 8 0 -0.270819 0.307242 -4.348513 22 1 0 -1.350173 -2.456075 -0.918913 23 1 0 -2.133073 -0.181092 -2.138256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.394443 1.392995 0.000000 4 C 2.893451 2.498461 1.490448 0.000000 5 C 2.495516 2.890291 2.520985 1.523050 0.000000 6 C 1.393143 2.394394 2.714371 2.521073 1.490567 7 H 1.100638 2.171584 3.395285 3.989841 3.474767 8 H 2.171715 1.100650 2.172087 3.478051 3.986510 9 H 3.394056 2.165152 1.102408 2.210747 3.512597 10 H 3.829687 3.389426 2.150510 1.122573 2.178517 11 H 3.486276 2.995269 2.122093 1.125997 2.170222 12 H 2.977922 3.464081 3.253539 2.170194 1.126173 13 H 3.392890 3.837907 3.299210 2.178707 1.122422 14 H 2.165794 3.394258 3.805857 3.511785 2.211752 15 C 3.047231 2.705286 2.163067 2.725661 3.102795 16 C 2.707328 3.049350 2.914534 3.089099 2.729544 17 C 2.892046 3.402690 3.771549 4.314869 3.895147 18 O 3.309607 3.315957 3.720943 4.676941 4.678421 19 C 3.393027 2.890660 2.834806 3.897064 4.322690 20 O 4.261285 3.463291 3.377050 4.626632 5.308875 21 O 3.469474 4.275726 4.844018 5.300292 4.620183 22 H 3.896948 3.376913 2.400711 2.667209 3.361605 23 H 3.379262 3.895376 3.612511 3.336902 2.665626 6 7 8 9 10 6 C 0.000000 7 H 2.172812 0.000000 8 H 3.395280 2.508283 0.000000 9 H 3.806175 4.306018 2.505122 0.000000 10 H 3.285819 4.927233 4.309294 2.497501 0.000000 11 H 3.268052 4.519002 3.835999 2.593431 1.800655 12 H 2.120297 3.817284 4.494513 4.210822 2.907841 13 H 2.151973 4.311533 4.936001 4.181949 2.289155 14 H 1.102363 2.507058 4.306398 4.888980 4.165133 15 C 2.916170 3.862333 3.372666 2.563488 2.708096 16 C 2.161798 3.378413 3.864805 3.667626 3.239296 17 C 2.826058 3.083579 3.906980 4.467566 4.626120 18 O 3.711032 3.451411 3.460030 4.123271 4.970327 19 C 3.764991 3.893515 3.078670 2.968401 4.035230 20 O 4.836021 4.692290 3.307000 3.123840 4.720651 21 O 3.367622 3.320468 4.713825 5.610419 5.679155 22 H 3.621465 4.817330 4.050200 2.491075 2.223757 23 H 2.399881 4.059107 4.817104 4.400250 3.312759 11 12 13 14 15 11 H 0.000000 12 H 2.259871 0.000000 13 H 2.894023 1.800959 0.000000 14 H 4.225444 2.601050 2.493821 0.000000 15 C 3.793540 4.198466 3.278561 3.667462 0.000000 16 C 4.189922 3.798258 2.731341 2.560884 1.408519 17 C 5.351853 4.842897 4.047755 2.951679 2.330276 18 O 5.657942 5.650331 4.991669 4.105770 2.360184 19 C 4.848195 5.349656 4.658705 4.456176 1.489356 20 O 5.441289 6.290235 5.714457 5.597275 2.503573 21 O 6.294562 5.432797 4.721798 3.103054 3.538773 22 H 3.663376 4.432210 3.366010 4.408397 1.092798 23 H 4.409491 3.671395 2.238596 2.493513 2.234626 16 17 18 19 20 16 C 0.000000 17 C 1.489133 0.000000 18 O 2.360384 1.410169 0.000000 19 C 2.329857 2.279959 1.408559 0.000000 20 O 3.538422 3.407853 2.234426 1.220598 0.000000 21 O 2.503226 1.220637 2.236839 3.408099 4.440603 22 H 2.234579 3.348128 3.342636 2.250125 2.931666 23 H 1.092879 2.250558 3.344583 3.349238 4.536316 21 22 23 21 O 0.000000 22 H 4.534653 0.000000 23 H 2.931160 2.697272 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 -0.842654 0.689687 1.439496 2 6 0 -0.847471 -0.707518 1.432694 3 6 0 -1.307200 -1.359070 0.290518 4 6 0 -2.399876 -0.756158 -0.524339 5 6 0 -2.403074 0.766783 -0.506460 6 6 0 -1.299096 1.355256 0.303924 7 1 0 -0.343283 1.239450 2.251774 8 1 0 -0.349802 -1.268788 2.238132 9 1 0 -1.162349 -2.446502 0.181827 10 1 0 -2.338298 -1.126449 -1.582292 11 1 0 -3.378245 -1.131520 -0.112311 12 1 0 -3.374498 1.127869 -0.065756 13 1 0 -2.364011 1.162412 -1.556118 14 1 0 -1.146339 2.442402 0.204008 15 6 0 0.278516 -0.704719 -1.027127 16 6 0 0.275840 0.703797 -1.025944 17 6 0 1.465101 1.141585 -0.243948 18 8 0 2.155217 0.001729 0.217620 19 6 0 1.468183 -1.138371 -0.243023 20 8 0 1.950730 -2.217746 0.060224 21 8 0 1.945409 2.222852 0.056253 22 1 0 -0.137034 -1.349224 -1.805676 23 1 0 -0.146617 1.348026 -1.801111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573788 0.8584848 0.6510876 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6285381017 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514966873791E-01 A.U. after 18 cycles Convg = 0.6992D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092819 -0.000000944 -0.000063121 2 6 -0.000185673 -0.000033770 -0.000069374 3 6 0.000093633 -0.000121996 0.000014896 4 6 -0.000107994 0.000076184 -0.000087021 5 6 -0.000108385 -0.000076454 -0.000034199 6 6 0.000120314 0.000127296 0.000201990 7 1 -0.000060891 -0.000002455 -0.000046152 8 1 0.000052413 0.000068897 0.000128989 9 1 -0.000052794 -0.000053834 -0.000085590 10 1 -0.000051722 0.000069592 0.000104666 11 1 0.000109023 0.000027963 -0.000052183 12 1 -0.000000773 -0.000017482 -0.000011621 13 1 0.000028505 -0.000066300 0.000003798 14 1 -0.000026169 -0.000046550 -0.000034829 15 6 0.000081470 0.000040232 -0.000146264 16 6 0.000067624 0.000066020 -0.000013672 17 6 0.000377131 -0.000562672 -0.000019585 18 8 -0.000489744 0.001005219 -0.000271350 19 6 -0.000058471 0.000039332 0.000092711 20 8 -0.000029432 -0.000063698 0.000003747 21 8 0.000176435 -0.000454043 0.000236834 22 1 0.000008666 -0.000033568 0.000136439 23 1 -0.000035986 0.000013030 0.000010892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005219 RMS 0.000187816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001023978 RMS 0.000123231 Search for a saddle point. Step number 73 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Eigenvalues --- -0.58523 0.00161 0.00675 0.00905 0.01191 Eigenvalues --- 0.01277 0.01366 0.01640 0.02286 0.02840 Eigenvalues --- 0.03530 0.04060 0.04335 0.04691 0.05315 Eigenvalues --- 0.05589 0.05830 0.06304 0.06981 0.07482 Eigenvalues --- 0.07845 0.08722 0.09263 0.09481 0.09792 Eigenvalues --- 0.10158 0.10656 0.11588 0.12449 0.13076 Eigenvalues --- 0.14090 0.16634 0.19929 0.21286 0.22813 Eigenvalues --- 0.24518 0.26556 0.28493 0.28891 0.30870 Eigenvalues --- 0.32144 0.32786 0.32968 0.33473 0.34826 Eigenvalues --- 0.35277 0.35712 0.36308 0.36544 0.37878 Eigenvalues --- 0.38519 0.40117 0.42702 0.46490 0.50295 Eigenvalues --- 0.56172 0.72843 0.75927 0.89179 1.19331 Eigenvalues --- 1.21199 1.23733 2.053171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59520 0.31205 -0.26362 -0.21200 -0.18536 R1 A29 D21 D11 A30 1 0.17966 0.15791 -0.13546 0.12939 -0.12396 RFO step: Lambda0=1.095392888D-09 Lambda=-1.31514599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597973 RMS(Int)= 0.00002197 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.00003 0.00000 -0.00001 0.00000 2.64038 R2 2.63266 0.00000 0.00000 -0.00005 -0.00005 2.63261 R3 2.07991 -0.00001 0.00000 -0.00005 -0.00005 2.07985 R4 2.63238 -0.00003 0.00000 0.00028 0.00028 2.63266 R5 2.07993 0.00000 0.00000 -0.00002 -0.00002 2.07990 R6 2.81654 0.00008 0.00000 0.00010 0.00009 2.81663 R7 2.08325 0.00001 0.00000 -0.00003 -0.00003 2.08322 R8 4.53669 -0.00011 0.00000 -0.00656 -0.00656 4.53013 R9 2.87815 -0.00012 0.00000 -0.00003 -0.00003 2.87812 R10 2.12136 0.00001 0.00000 -0.00023 -0.00023 2.12112 R11 2.12783 -0.00001 0.00000 0.00017 0.00017 2.12799 R12 2.81676 -0.00003 0.00000 -0.00019 -0.00019 2.81658 R13 2.12816 -0.00002 0.00000 -0.00003 -0.00003 2.12812 R14 2.12107 -0.00003 0.00000 0.00004 0.00004 2.12111 R15 2.08316 -0.00001 0.00000 0.00003 0.00003 2.08320 R16 2.66171 -0.00006 0.00000 -0.00001 -0.00001 2.66170 R17 2.81447 -0.00007 0.00000 -0.00027 -0.00027 2.81420 R18 2.06509 0.00016 0.00000 -0.00009 -0.00009 2.06500 R19 2.81405 -0.00002 0.00000 -0.00001 -0.00001 2.81405 R20 2.06524 0.00004 0.00000 0.00002 0.00002 2.06526 R21 2.66483 -0.00102 0.00000 -0.00192 -0.00192 2.66291 R22 2.30667 -0.00047 0.00000 -0.00013 -0.00013 2.30654 R23 2.66179 0.00013 0.00000 0.00062 0.00062 2.66241 R24 2.30660 0.00004 0.00000 -0.00005 -0.00005 2.30654 A1 2.06308 -0.00004 0.00000 -0.00001 -0.00001 2.06307 A2 2.09976 0.00007 0.00000 0.00047 0.00048 2.10024 A3 2.10782 -0.00003 0.00000 -0.00040 -0.00039 2.10742 A4 2.06333 0.00003 0.00000 -0.00024 -0.00025 2.06307 A5 2.09996 -0.00001 0.00000 -0.00005 -0.00005 2.09992 A6 2.10683 -0.00002 0.00000 0.00037 0.00037 2.10720 A7 2.09558 -0.00007 0.00000 -0.00230 -0.00231 2.09327 A8 2.09308 0.00004 0.00000 0.00015 0.00015 2.09323 A9 2.15694 -0.00005 0.00000 0.00313 0.00313 2.16007 A10 2.02801 0.00003 0.00000 0.00112 0.00113 2.02913 A11 1.44880 0.00006 0.00000 -0.00002 -0.00001 1.44879 A12 1.42418 -0.00001 0.00000 -0.00005 -0.00006 1.42413 A13 1.98189 0.00004 0.00000 -0.00013 -0.00016 1.98173 A14 1.91941 0.00007 0.00000 0.00159 0.00160 1.92101 A15 1.87769 -0.00007 0.00000 -0.00179 -0.00178 1.87590 A16 1.91879 -0.00007 0.00000 0.00019 0.00020 1.91899 A17 1.90415 0.00002 0.00000 -0.00020 -0.00020 1.90395 A18 1.85726 0.00001 0.00000 0.00032 0.00031 1.85757 A19 1.98187 -0.00001 0.00000 0.00009 0.00006 1.98193 A20 1.90394 0.00002 0.00000 -0.00017 -0.00017 1.90377 A21 1.91920 -0.00006 0.00000 0.00003 0.00004 1.91924 A22 1.87500 -0.00004 0.00000 0.00006 0.00007 1.87507 A23 1.92143 0.00006 0.00000 0.00005 0.00006 1.92149 A24 1.85768 0.00002 0.00000 -0.00007 -0.00007 1.85761 A25 2.09117 0.00003 0.00000 0.00161 0.00159 2.09277 A26 2.09397 -0.00001 0.00000 -0.00024 -0.00024 2.09373 A27 2.02941 -0.00001 0.00000 -0.00042 -0.00041 2.02899 A28 1.86737 -0.00013 0.00000 0.00012 0.00012 1.86749 A29 2.20142 0.00014 0.00000 -0.00066 -0.00066 2.20076 A30 2.10261 -0.00001 0.00000 0.00208 0.00208 2.10469 A31 1.86807 -0.00013 0.00000 -0.00049 -0.00049 1.86758 A32 2.20138 0.00005 0.00000 0.00022 0.00022 2.20160 A33 2.10352 0.00007 0.00000 0.00041 0.00041 2.10393 A34 1.90190 0.00029 0.00000 0.00066 0.00066 1.90256 A35 2.35156 0.00016 0.00000 0.00057 0.00057 2.35213 A36 2.02969 -0.00046 0.00000 -0.00124 -0.00124 2.02844 A37 1.88442 -0.00003 0.00000 -0.00002 -0.00002 1.88441 A38 1.90298 -0.00001 0.00000 -0.00029 -0.00029 1.90269 A39 2.35190 -0.00003 0.00000 0.00020 0.00020 2.35210 A40 2.02827 0.00004 0.00000 0.00010 0.00010 2.02837 A41 1.12154 -0.00011 0.00000 0.00160 0.00160 1.12314 D1 0.00101 0.00004 0.00000 0.00048 0.00048 0.00148 D2 2.97084 0.00007 0.00000 0.00099 0.00099 2.97183 D3 -2.97253 0.00005 0.00000 0.00005 0.00005 -2.97248 D4 -0.00270 0.00007 0.00000 0.00056 0.00056 -0.00213 D5 0.59083 -0.00001 0.00000 -0.00271 -0.00272 0.58811 D6 -2.95460 0.00002 0.00000 -0.00016 -0.00016 -2.95476 D7 -2.71963 -0.00001 0.00000 -0.00220 -0.00220 -2.72183 D8 0.01813 0.00003 0.00000 0.00036 0.00036 0.01849 D9 -0.58388 -0.00001 0.00000 -0.00501 -0.00500 -0.58889 D10 2.95587 -0.00003 0.00000 -0.00232 -0.00232 2.95355 D11 1.20423 -0.00002 0.00000 -0.00457 -0.00457 1.19966 D12 2.73017 -0.00004 0.00000 -0.00548 -0.00548 2.72470 D13 -0.01326 -0.00006 0.00000 -0.00279 -0.00279 -0.01605 D14 -1.76489 -0.00005 0.00000 -0.00504 -0.00505 -1.76994 D15 0.54876 0.00002 0.00000 0.01216 0.01216 0.56092 D16 2.70703 0.00000 0.00000 0.01353 0.01353 2.72056 D17 -1.56024 0.00001 0.00000 0.01374 0.01375 -1.54649 D18 -2.97669 0.00004 0.00000 0.00938 0.00938 -2.96730 D19 -0.81842 0.00002 0.00000 0.01076 0.01075 -0.80766 D20 1.19750 0.00003 0.00000 0.01097 0.01097 1.20847 D21 -1.63216 0.00005 0.00000 0.00905 0.00905 -1.62312 D22 0.52611 0.00004 0.00000 0.01042 0.01042 0.53653 D23 2.54202 0.00005 0.00000 0.01064 0.01064 2.55266 D24 -0.11703 0.00006 0.00000 0.00651 0.00651 -0.11052 D25 2.00590 0.00001 0.00000 0.00450 0.00450 2.01040 D26 -2.21983 0.00003 0.00000 0.00567 0.00567 -2.21415 D27 0.01687 -0.00002 0.00000 -0.01392 -0.01392 0.00295 D28 -2.07361 0.00001 0.00000 -0.01393 -0.01393 -2.08754 D29 2.17844 0.00001 0.00000 -0.01377 -0.01377 2.16467 D30 -2.14174 -0.00009 0.00000 -0.01605 -0.01605 -2.15779 D31 2.05097 -0.00005 0.00000 -0.01606 -0.01606 2.03490 D32 0.01982 -0.00005 0.00000 -0.01590 -0.01590 0.00392 D33 2.11092 -0.00007 0.00000 -0.01642 -0.01642 2.09450 D34 0.02044 -0.00003 0.00000 -0.01644 -0.01644 0.00401 D35 -2.01070 -0.00003 0.00000 -0.01627 -0.01628 -2.02698 D36 -0.57486 0.00000 0.00000 0.00996 0.00996 -0.56490 D37 2.95611 -0.00003 0.00000 0.00748 0.00748 2.96359 D38 1.53199 0.00000 0.00000 0.00984 0.00984 1.54183 D39 -1.22022 -0.00004 0.00000 0.00736 0.00736 -1.21287 D40 -2.73521 0.00003 0.00000 0.00982 0.00982 -2.72539 D41 0.79575 0.00000 0.00000 0.00734 0.00734 0.80310 D42 0.00215 0.00001 0.00000 -0.00079 -0.00079 0.00136 D43 2.65155 -0.00001 0.00000 -0.00040 -0.00040 2.65114 D44 -2.64372 0.00002 0.00000 -0.00462 -0.00462 -2.64834 D45 0.00568 0.00000 0.00000 -0.00423 -0.00423 0.00145 D46 0.00308 0.00000 0.00000 0.00142 0.00142 0.00450 D47 -3.12916 0.00001 0.00000 0.00069 0.00069 -3.12848 D48 2.68267 0.00005 0.00000 0.00410 0.00410 2.68677 D49 -0.44958 0.00006 0.00000 0.00337 0.00337 -0.44621 D50 -1.93409 0.00005 0.00000 0.00033 0.00033 -1.93376 D51 1.76351 0.00008 0.00000 -0.00334 -0.00334 1.76017 D52 -0.00670 -0.00002 0.00000 -0.00009 -0.00009 -0.00679 D53 3.12471 -0.00001 0.00000 -0.00115 -0.00115 3.12356 D54 -2.68927 0.00000 0.00000 -0.00041 -0.00041 -2.68967 D55 0.44215 0.00001 0.00000 -0.00147 -0.00147 0.44068 D56 0.00862 0.00002 0.00000 0.00098 0.00098 0.00960 D57 -3.12490 0.00000 0.00000 0.00182 0.00181 -3.12309 D58 -0.00728 -0.00001 0.00000 -0.00147 -0.00147 -0.00876 D59 3.12691 -0.00002 0.00000 -0.00089 -0.00089 3.12602 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.026182 0.001800 NO RMS Displacement 0.005978 0.001200 NO Predicted change in Energy=-6.604536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981906 0.660107 -1.130381 2 6 0 1.381628 -0.516866 -0.492254 3 6 0 0.415588 -1.261871 0.180488 4 6 0 -0.715977 -0.570719 0.861263 5 6 0 -1.149954 0.713921 0.167725 6 6 0 -0.360511 1.025330 -1.057550 7 1 0 1.673853 1.191015 -1.801717 8 1 0 2.391027 -0.923265 -0.657641 9 1 0 0.654898 -2.276120 0.540065 10 1 0 -1.590439 -1.267679 0.958516 11 1 0 -0.383215 -0.328971 1.909545 12 1 0 -1.023001 1.577418 0.879400 13 1 0 -2.243568 0.664961 -0.080255 14 1 0 -0.743661 1.843131 -1.689721 15 6 0 -0.734865 -1.821360 -1.562061 16 6 0 -1.141158 -0.634380 -2.202303 17 6 0 -0.320342 -0.503082 -3.437831 18 8 0 0.565337 -1.596120 -3.518778 19 6 0 0.338570 -2.422996 -2.400824 20 8 0 1.020727 -3.432645 -2.329689 21 8 0 -0.264724 0.304877 -4.351013 22 1 0 -1.354241 -2.449321 -0.916974 23 1 0 -2.131399 -0.175911 -2.141984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397229 0.000000 3 C 2.394388 1.393143 0.000000 4 C 2.892125 2.496969 1.490498 0.000000 5 C 2.496558 2.891248 2.520880 1.523033 0.000000 6 C 1.393117 2.394363 2.714103 2.521026 1.490468 7 H 1.100612 2.171853 3.395441 3.988290 3.475659 8 H 2.171675 1.100637 2.172435 3.476325 3.987500 9 H 3.393929 2.165363 1.102391 2.211529 3.512332 10 H 3.833642 3.391406 2.151628 1.122451 2.178558 11 H 3.476058 2.986404 2.120855 1.126085 2.170126 12 H 2.983342 3.471267 3.258769 2.170042 1.126155 13 H 3.392118 3.835166 3.294203 2.178737 1.122444 14 H 2.165638 3.394166 3.805598 3.512116 2.211401 15 C 3.048168 2.706609 2.161723 2.727080 3.097113 16 C 2.707788 3.050004 2.914601 3.093585 2.726724 17 C 2.893645 3.401957 3.769560 4.317790 3.894789 18 O 3.311878 3.315263 3.717354 4.677390 4.676411 19 C 3.396090 2.892048 2.831486 3.896692 4.318957 20 O 4.265029 3.465283 3.373343 4.624818 5.304992 21 O 3.471707 4.275016 4.842729 5.304538 4.622764 22 H 3.895083 3.376352 2.397239 2.664330 3.350284 23 H 3.378600 3.896051 3.613907 3.343469 2.662666 6 7 8 9 10 6 C 0.000000 7 H 2.172527 0.000000 8 H 3.395278 2.508670 0.000000 9 H 3.805654 4.306186 2.505766 0.000000 10 H 3.291676 4.931497 4.310761 2.496717 0.000000 11 H 3.261641 4.507256 3.826232 2.597026 1.800839 12 H 2.120252 3.822397 4.502388 4.216663 2.902209 13 H 2.151946 4.311189 4.933083 4.175627 2.289261 14 H 1.102380 2.506426 4.306321 4.888368 4.172209 15 C 2.915187 3.864422 3.375759 2.560700 2.718801 16 C 2.162060 3.378878 3.865976 3.666294 3.254796 17 C 2.829027 3.086040 3.906089 4.463005 4.639571 18 O 3.713064 3.456187 3.460055 4.116386 4.980101 19 C 3.766172 3.899100 3.082281 2.961497 4.042400 20 O 4.837323 4.699314 3.312167 3.115584 4.724146 21 O 3.372703 3.322985 4.711936 5.606238 5.693993 22 H 3.616692 4.817071 4.052547 2.487891 2.229244 23 H 2.398963 4.057611 4.818106 4.400877 3.331320 11 12 13 14 15 11 H 0.000000 12 H 2.259389 0.000000 13 H 2.899675 1.800916 0.000000 14 H 4.219320 2.597887 2.495633 0.000000 15 C 3.795120 4.194693 3.264005 3.666724 0.000000 16 C 4.192260 3.795116 2.721522 2.561016 1.408512 17 C 5.350579 4.843624 4.041836 2.956315 2.329849 18 O 5.654389 5.651384 4.982558 4.109425 2.360085 19 C 4.846153 5.349491 4.646284 4.458332 1.489211 20 O 5.438286 6.290930 5.701399 5.599682 2.503516 21 O 6.293679 5.436136 4.720684 3.110962 3.538385 22 H 3.664422 4.421686 3.345109 4.403986 1.092749 23 H 4.415254 3.664897 2.229434 2.491363 2.234753 16 17 18 19 20 16 C 0.000000 17 C 1.489130 0.000000 18 O 2.360123 1.409154 0.000000 19 C 2.329840 2.279390 1.408889 0.000000 20 O 3.538399 3.407167 2.234757 1.220570 0.000000 21 O 2.503457 1.220571 2.235041 3.407124 4.439280 22 H 2.234164 3.348360 3.343968 2.251247 2.933115 23 H 1.092890 2.250819 3.344390 3.349199 4.536237 21 22 23 21 O 0.000000 22 H 4.534896 0.000000 23 H 2.931799 2.696853 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 0.844766 -0.693671 1.438820 2 6 0 0.848394 0.703547 1.434416 3 6 0 1.305601 1.357211 0.292255 4 6 0 2.401809 0.756796 -0.519789 5 6 0 2.400079 -0.766219 -0.512729 6 6 0 1.300238 -1.356871 0.301505 7 1 0 0.347450 -1.245693 2.250788 8 1 0 0.352129 1.262957 2.241994 9 1 0 1.157869 2.444313 0.184315 10 1 0 2.350606 1.134947 -1.575382 11 1 0 3.377710 1.125918 -0.096195 12 1 0 3.373556 -1.133421 -0.081763 13 1 0 2.352145 -1.154290 -1.564862 14 1 0 1.148283 -2.444020 0.200215 15 6 0 -0.277145 0.703487 -1.027066 16 6 0 -0.277294 -0.705024 -1.025519 17 6 0 -1.467381 -1.139528 -0.242956 18 8 0 -2.154685 0.000861 0.218389 19 6 0 -1.466174 1.139861 -0.243781 20 8 0 -1.947096 2.220203 0.058489 21 8 0 -1.951249 -2.219076 0.057448 22 1 0 0.143247 1.346347 -1.804306 23 1 0 0.143884 -1.350502 -1.800358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575978 0.8582850 0.6511159 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6347587180 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515033468783E-01 A.U. after 18 cycles Convg = 0.7633D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044773 -0.000008993 0.000123819 2 6 -0.000107403 -0.000017071 -0.000267212 3 6 0.000139441 -0.000027171 0.000069932 4 6 -0.000060937 0.000039369 -0.000029083 5 6 -0.000005876 0.000024540 0.000128341 6 6 -0.000009230 0.000049888 -0.000054171 7 1 -0.000018449 -0.000012451 -0.000025373 8 1 0.000021971 0.000021541 0.000079565 9 1 -0.000042677 -0.000015149 -0.000001176 10 1 -0.000015683 0.000021813 0.000014579 11 1 0.000017306 0.000017354 -0.000010433 12 1 -0.000015418 -0.000017074 0.000018438 13 1 0.000024755 -0.000028727 0.000019328 14 1 -0.000016750 -0.000027367 -0.000028024 15 6 0.000055852 0.000130423 0.000099467 16 6 0.000132844 0.000153170 -0.000006220 17 6 -0.000022087 -0.000151930 -0.000078257 18 8 -0.000057599 0.000122431 -0.000039563 19 6 0.000021294 0.000015267 0.000051713 20 8 -0.000040990 -0.000040610 -0.000022774 21 8 0.000051094 -0.000012992 0.000053734 22 1 -0.000054517 -0.000203820 -0.000016646 23 1 -0.000041712 -0.000032443 -0.000079985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267212 RMS 0.000072096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242846 RMS 0.000058922 Search for a saddle point. Step number 74 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 Eigenvalues --- -0.58489 0.00141 0.00638 0.01024 0.01180 Eigenvalues --- 0.01367 0.01434 0.01664 0.02249 0.02837 Eigenvalues --- 0.03508 0.04050 0.04311 0.04603 0.05083 Eigenvalues --- 0.05525 0.05794 0.06154 0.06873 0.07395 Eigenvalues --- 0.07885 0.08688 0.09270 0.09498 0.09789 Eigenvalues --- 0.10139 0.10666 0.11593 0.12448 0.13081 Eigenvalues --- 0.14091 0.16651 0.19946 0.21333 0.22974 Eigenvalues --- 0.24531 0.26573 0.28561 0.28952 0.30878 Eigenvalues --- 0.32149 0.32794 0.32966 0.33489 0.34825 Eigenvalues --- 0.35285 0.35714 0.36314 0.36554 0.38106 Eigenvalues --- 0.38602 0.40158 0.42719 0.46512 0.50292 Eigenvalues --- 0.56201 0.72839 0.75937 0.89207 1.19356 Eigenvalues --- 1.21242 1.23784 2.019471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59131 0.32274 -0.26348 -0.21201 -0.18595 R1 A29 D21 D24 D11 1 0.17995 0.15518 -0.13355 0.12887 0.12489 RFO step: Lambda0=4.295678258D-09 Lambda=-6.67142099D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082263 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00001 0.00000 -0.00003 -0.00003 2.64035 R2 2.63261 0.00005 0.00000 0.00009 0.00009 2.63270 R3 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07985 R4 2.63266 0.00000 0.00000 -0.00006 -0.00006 2.63260 R5 2.07990 0.00000 0.00000 0.00001 0.00001 2.07991 R6 2.81663 0.00008 0.00000 0.00007 0.00007 2.81671 R7 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 R8 4.53013 0.00000 0.00000 -0.00054 -0.00054 4.52959 R9 2.87812 -0.00009 0.00000 -0.00011 -0.00011 2.87801 R10 2.12112 0.00000 0.00000 0.00003 0.00003 2.12116 R11 2.12799 0.00000 0.00000 -0.00002 -0.00002 2.12798 R12 2.81658 0.00006 0.00000 -0.00001 -0.00001 2.81656 R13 2.12812 0.00000 0.00000 -0.00004 -0.00004 2.12808 R14 2.12111 -0.00003 0.00000 -0.00005 -0.00005 2.12106 R15 2.08320 0.00000 0.00000 0.00001 0.00001 2.08320 R16 2.66170 0.00011 0.00000 0.00002 0.00002 2.66172 R17 2.81420 0.00000 0.00000 -0.00012 -0.00012 2.81408 R18 2.06500 0.00017 0.00000 0.00023 0.00023 2.06522 R19 2.81405 0.00001 0.00000 0.00015 0.00015 2.81420 R20 2.06526 0.00002 0.00000 0.00006 0.00006 2.06533 R21 2.66291 -0.00014 0.00000 -0.00065 -0.00065 2.66226 R22 2.30654 -0.00005 0.00000 -0.00002 -0.00002 2.30652 R23 2.66241 0.00002 0.00000 0.00035 0.00035 2.66277 R24 2.30654 0.00001 0.00000 -0.00001 -0.00001 2.30653 A1 2.06307 0.00004 0.00000 -0.00013 -0.00013 2.06294 A2 2.10024 -0.00001 0.00000 0.00000 0.00000 2.10024 A3 2.10742 -0.00003 0.00000 0.00008 0.00008 2.10751 A4 2.06307 -0.00001 0.00000 0.00013 0.00013 2.06321 A5 2.09992 0.00004 0.00000 -0.00010 -0.00010 2.09982 A6 2.10720 -0.00002 0.00000 0.00001 0.00001 2.10721 A7 2.09327 -0.00004 0.00000 0.00013 0.00013 2.09340 A8 2.09323 0.00009 0.00000 0.00008 0.00008 2.09331 A9 2.16007 -0.00015 0.00000 -0.00014 -0.00014 2.15993 A10 2.02913 -0.00004 0.00000 -0.00005 -0.00005 2.02908 A11 1.44879 0.00015 0.00000 -0.00031 -0.00031 1.44848 A12 1.42413 -0.00002 0.00000 0.00001 0.00001 1.42414 A13 1.98173 0.00007 0.00000 0.00010 0.00010 1.98182 A14 1.92101 0.00001 0.00000 0.00012 0.00012 1.92113 A15 1.87590 -0.00004 0.00000 -0.00006 -0.00006 1.87584 A16 1.91899 -0.00005 0.00000 -0.00029 -0.00029 1.91871 A17 1.90395 -0.00001 0.00000 0.00013 0.00013 1.90408 A18 1.85757 0.00001 0.00000 0.00000 0.00000 1.85757 A19 1.98193 -0.00003 0.00000 -0.00006 -0.00006 1.98187 A20 1.90377 0.00001 0.00000 0.00006 0.00006 1.90383 A21 1.91924 -0.00003 0.00000 -0.00006 -0.00006 1.91918 A22 1.87507 0.00004 0.00000 -0.00007 -0.00007 1.87500 A23 1.92149 0.00002 0.00000 -0.00005 -0.00005 1.92144 A24 1.85761 0.00000 0.00000 0.00020 0.00020 1.85781 A25 2.09277 -0.00003 0.00000 -0.00011 -0.00011 2.09266 A26 2.09373 0.00002 0.00000 -0.00009 -0.00009 2.09364 A27 2.02899 0.00002 0.00000 0.00007 0.00007 2.02906 A28 1.86749 -0.00007 0.00000 0.00008 0.00008 1.86757 A29 2.20076 0.00024 0.00000 0.00057 0.00057 2.20133 A30 2.10469 -0.00018 0.00000 -0.00032 -0.00032 2.10437 A31 1.86758 -0.00001 0.00000 -0.00021 -0.00021 1.86737 A32 2.20160 0.00004 0.00000 -0.00016 -0.00016 2.20145 A33 2.10393 -0.00006 0.00000 -0.00013 -0.00013 2.10381 A34 1.90256 0.00004 0.00000 0.00024 0.00024 1.90280 A35 2.35213 0.00000 0.00000 0.00004 0.00004 2.35217 A36 2.02844 -0.00004 0.00000 -0.00028 -0.00028 2.02817 A37 1.88441 0.00000 0.00000 -0.00004 -0.00004 1.88437 A38 1.90269 0.00004 0.00000 -0.00009 -0.00009 1.90260 A39 2.35210 -0.00003 0.00000 0.00000 0.00000 2.35210 A40 2.02837 -0.00001 0.00000 0.00008 0.00008 2.02845 A41 1.12314 -0.00022 0.00000 0.00061 0.00061 1.12375 D1 0.00148 0.00001 0.00000 -0.00032 -0.00032 0.00116 D2 2.97183 0.00006 0.00000 -0.00006 -0.00006 2.97177 D3 -2.97248 0.00002 0.00000 -0.00003 -0.00003 -2.97251 D4 -0.00213 0.00006 0.00000 0.00024 0.00024 -0.00190 D5 0.58811 0.00001 0.00000 0.00054 0.00054 0.58865 D6 -2.95476 0.00002 0.00000 0.00018 0.00018 -2.95458 D7 -2.72183 0.00001 0.00000 0.00023 0.00023 -2.72160 D8 0.01849 0.00002 0.00000 -0.00012 -0.00012 0.01836 D9 -0.58889 0.00002 0.00000 0.00066 0.00066 -0.58822 D10 2.95355 0.00002 0.00000 0.00020 0.00020 2.95376 D11 1.19966 0.00009 0.00000 0.00022 0.00022 1.19988 D12 2.72470 -0.00003 0.00000 0.00040 0.00040 2.72510 D13 -0.01605 -0.00003 0.00000 -0.00006 -0.00006 -0.01610 D14 -1.76994 0.00004 0.00000 -0.00004 -0.00004 -1.76998 D15 0.56092 -0.00003 0.00000 -0.00113 -0.00113 0.55978 D16 2.72056 -0.00003 0.00000 -0.00135 -0.00135 2.71921 D17 -1.54649 -0.00003 0.00000 -0.00132 -0.00132 -1.54781 D18 -2.96730 0.00000 0.00000 -0.00066 -0.00066 -2.96796 D19 -0.80766 0.00000 0.00000 -0.00088 -0.00088 -0.80854 D20 1.20847 0.00000 0.00000 -0.00085 -0.00085 1.20762 D21 -1.62312 0.00007 0.00000 -0.00080 -0.00080 -1.62392 D22 0.53653 0.00007 0.00000 -0.00102 -0.00102 0.53551 D23 2.55266 0.00007 0.00000 -0.00099 -0.00099 2.55167 D24 -0.11052 0.00013 0.00000 -0.00024 -0.00024 -0.11077 D25 2.01040 0.00014 0.00000 -0.00034 -0.00034 2.01006 D26 -2.21415 0.00007 0.00000 -0.00032 -0.00032 -2.21447 D27 0.00295 0.00004 0.00000 0.00122 0.00122 0.00417 D28 -2.08754 0.00001 0.00000 0.00130 0.00130 -2.08623 D29 2.16467 0.00002 0.00000 0.00107 0.00107 2.16573 D30 -2.15779 0.00001 0.00000 0.00122 0.00122 -2.15657 D31 2.03490 -0.00003 0.00000 0.00130 0.00130 2.03621 D32 0.00392 -0.00001 0.00000 0.00106 0.00106 0.00499 D33 2.09450 0.00003 0.00000 0.00130 0.00130 2.09580 D34 0.00401 -0.00001 0.00000 0.00139 0.00139 0.00539 D35 -2.02698 0.00000 0.00000 0.00115 0.00115 -2.02583 D36 -0.56490 -0.00002 0.00000 -0.00102 -0.00102 -0.56592 D37 2.96359 -0.00003 0.00000 -0.00064 -0.00064 2.96294 D38 1.54183 -0.00001 0.00000 -0.00103 -0.00103 1.54080 D39 -1.21287 -0.00002 0.00000 -0.00066 -0.00066 -1.21352 D40 -2.72539 0.00002 0.00000 -0.00086 -0.00086 -2.72625 D41 0.80310 0.00001 0.00000 -0.00048 -0.00048 0.80262 D42 0.00136 0.00001 0.00000 -0.00070 -0.00070 0.00066 D43 2.65114 -0.00007 0.00000 -0.00175 -0.00175 2.64940 D44 -2.64834 0.00009 0.00000 -0.00126 -0.00127 -2.64960 D45 0.00145 0.00002 0.00000 -0.00232 -0.00232 -0.00087 D46 0.00450 -0.00001 0.00000 0.00094 0.00094 0.00544 D47 -3.12848 0.00001 0.00000 0.00222 0.00222 -3.12625 D48 2.68677 0.00005 0.00000 0.00177 0.00177 2.68854 D49 -0.44621 0.00007 0.00000 0.00305 0.00305 -0.44316 D50 -1.93376 -0.00006 0.00000 0.00093 0.00093 -1.93283 D51 1.76017 -0.00001 0.00000 0.00015 0.00015 1.76032 D52 -0.00679 0.00000 0.00000 0.00023 0.00023 -0.00656 D53 3.12356 0.00002 0.00000 0.00100 0.00100 3.12456 D54 -2.68967 0.00004 0.00000 0.00122 0.00122 -2.68845 D55 0.44068 0.00006 0.00000 0.00199 0.00199 0.44267 D56 0.00960 0.00000 0.00000 0.00036 0.00036 0.00996 D57 -3.12309 -0.00002 0.00000 -0.00025 -0.00025 -3.12334 D58 -0.00876 0.00000 0.00000 -0.00079 -0.00079 -0.00955 D59 3.12602 -0.00001 0.00000 -0.00181 -0.00181 3.12421 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003699 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-3.313827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981661 0.660345 -1.130610 2 6 0 1.381620 -0.516459 -0.492351 3 6 0 0.415946 -1.261520 0.180792 4 6 0 -0.716113 -0.570678 0.861146 5 6 0 -1.149918 0.714095 0.167876 6 6 0 -0.360925 1.025133 -1.057774 7 1 0 1.673417 1.191193 -1.802185 8 1 0 2.391129 -0.922592 -0.657763 9 1 0 0.655535 -2.275596 0.540673 10 1 0 -1.590716 -1.267609 0.957544 11 1 0 -0.383994 -0.329415 1.909734 12 1 0 -1.022206 1.577567 0.879411 13 1 0 -2.243616 0.665444 -0.079664 14 1 0 -0.744313 1.842656 -1.690166 15 6 0 -0.734693 -1.821554 -1.561983 16 6 0 -1.140960 -0.634410 -2.201962 17 6 0 -0.319748 -0.502956 -3.437308 18 8 0 0.565611 -1.595785 -3.518597 19 6 0 0.338209 -2.423452 -2.401121 20 8 0 1.018770 -3.434263 -2.331273 21 8 0 -0.263222 0.305556 -4.349929 22 1 0 -1.353398 -2.449610 -0.916141 23 1 0 -2.131599 -0.176633 -2.142319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397215 0.000000 3 C 2.394447 1.393113 0.000000 4 C 2.892222 2.497074 1.490537 0.000000 5 C 2.496515 2.891167 2.520942 1.522975 0.000000 6 C 1.393166 2.394300 2.714103 2.520918 1.490460 7 H 1.100608 2.171839 3.395472 3.988405 3.475627 8 H 2.171607 1.100643 2.172417 3.476476 3.987410 9 H 3.394009 2.165387 1.102392 2.211531 3.512391 10 H 3.833343 3.391342 2.151760 1.122468 2.178309 11 H 3.476828 2.987037 2.120840 1.126077 2.170167 12 H 2.982778 3.470599 3.258337 2.170019 1.126134 13 H 3.392186 3.835302 3.294586 2.178620 1.122416 14 H 2.165628 3.394079 3.805600 3.512003 2.211444 15 C 3.048242 2.706689 2.162145 2.727011 3.097473 16 C 2.707343 3.049605 2.914573 3.093086 2.726660 17 C 2.892713 3.401118 3.769259 4.317221 3.894579 18 O 3.311450 3.314963 3.717474 4.677158 4.676395 19 C 3.396768 2.892876 2.832385 3.897019 4.319546 20 O 4.267176 3.467979 3.375602 4.626174 5.306396 21 O 3.469816 4.273420 4.841945 5.303603 4.622088 22 H 3.894909 3.375943 2.396956 2.663694 3.350452 23 H 3.378828 3.896227 3.614389 3.343602 2.663474 6 7 8 9 10 6 C 0.000000 7 H 2.172619 0.000000 8 H 3.395209 2.508565 0.000000 9 H 3.805658 4.306239 2.505824 0.000000 10 H 3.290981 4.931163 4.310840 2.497091 0.000000 11 H 3.262122 4.508162 3.826906 2.596646 1.800848 12 H 2.120180 3.821861 4.501617 4.216210 2.902471 13 H 2.151883 4.311223 4.933246 4.176076 2.288836 14 H 1.102383 2.506466 4.306210 4.888375 4.171392 15 C 2.915057 3.864368 3.375871 2.561259 2.718022 16 C 2.161412 3.378368 3.865650 3.666460 3.253566 17 C 2.828238 3.084879 3.905230 4.462932 4.638402 18 O 3.712591 3.455511 3.459780 4.116783 4.979285 19 C 3.766445 3.899636 3.083238 2.962551 4.041949 20 O 4.838551 4.701419 3.315494 3.118096 4.724418 21 O 3.371294 3.320531 4.710203 5.605751 5.692658 22 H 3.616476 4.816859 4.052163 2.487649 2.228035 23 H 2.399117 4.057683 4.818239 4.401387 3.330455 11 12 13 14 15 11 H 0.000000 12 H 2.259527 0.000000 13 H 2.899249 1.801010 0.000000 14 H 4.219834 2.598119 2.495487 0.000000 15 C 3.795035 4.194889 3.264855 3.666464 0.000000 16 C 4.191904 3.794971 2.722061 2.560297 1.408523 17 C 5.350243 4.843149 4.042302 2.955445 2.329748 18 O 5.654398 5.651000 4.983089 4.108764 2.360106 19 C 4.846653 5.349839 4.647179 4.458362 1.489145 20 O 5.440034 6.292259 5.702675 5.600478 2.503452 21 O 6.292945 5.435078 4.720874 3.109416 3.538295 22 H 3.663406 4.421748 3.346004 4.403822 1.092868 23 H 4.415495 3.665900 2.230737 2.491291 2.234704 16 17 18 19 20 16 C 0.000000 17 C 1.489211 0.000000 18 O 2.360118 1.408810 0.000000 19 C 2.329867 2.279231 1.409076 0.000000 20 O 3.538408 3.406979 2.234970 1.220565 0.000000 21 O 2.503543 1.220559 2.234541 3.406913 4.439000 22 H 2.234595 3.348757 3.344307 2.251086 2.932460 23 H 1.092924 2.250842 3.344111 3.348900 4.535712 21 22 23 21 O 0.000000 22 H 4.535452 0.000000 23 H 2.932045 2.697320 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 -0.845181 0.694764 1.438061 2 6 0 -0.848040 -0.702446 1.435159 3 6 0 -1.305079 -1.357740 0.293901 4 6 0 -2.401253 -0.758679 -0.519258 5 6 0 -2.400786 0.764284 -0.513310 6 6 0 -1.300929 1.356354 0.299858 7 1 0 -0.348031 1.247933 2.249346 8 1 0 -0.351488 -1.260623 2.243421 9 1 0 -1.156927 -2.444912 0.187240 10 1 0 -2.349069 -1.137262 -1.574666 11 1 0 -3.377100 -1.128433 -0.096109 12 1 0 -3.374237 1.131048 -0.081971 13 1 0 -2.353633 1.151552 -1.565744 14 1 0 -1.149414 2.443448 0.197298 15 6 0 0.277648 -0.704434 -1.026342 16 6 0 0.276576 0.704089 -1.025936 17 6 0 1.466215 1.139989 -0.243311 18 8 0 2.154421 0.000877 0.218794 19 6 0 1.467306 -1.139242 -0.243265 20 8 0 1.950284 -2.218937 0.058020 21 8 0 1.948802 2.220063 0.057212 22 1 0 -0.142828 -1.348864 -1.802403 23 1 0 -0.144195 1.348456 -1.801967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577012 0.8582372 0.6511025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6368599563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515035606047E-01 A.U. after 18 cycles Convg = 0.6243D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034197 -0.000049395 0.000118501 2 6 -0.000063559 0.000000516 -0.000238363 3 6 0.000084158 -0.000025879 0.000043772 4 6 -0.000038553 -0.000001279 -0.000007549 5 6 0.000013008 0.000036866 0.000101022 6 6 -0.000007644 0.000058193 -0.000088363 7 1 -0.000022096 -0.000005617 -0.000023093 8 1 0.000019925 0.000017667 0.000083647 9 1 -0.000044853 -0.000009726 -0.000008062 10 1 0.000006108 0.000001768 0.000026912 11 1 0.000015224 0.000026315 -0.000008113 12 1 -0.000026984 -0.000008604 0.000028867 13 1 0.000006630 -0.000019356 0.000019668 14 1 -0.000017507 -0.000015779 -0.000020262 15 6 0.000052887 0.000076253 0.000221299 16 6 0.000097866 0.000128998 -0.000043320 17 6 -0.000093271 0.000011539 -0.000046038 18 8 0.000064571 -0.000180946 0.000067936 19 6 0.000008174 0.000005809 -0.000031209 20 8 -0.000012412 0.000024663 -0.000018381 21 8 -0.000010021 0.000085941 -0.000021051 22 1 -0.000049977 -0.000142762 -0.000104408 23 1 -0.000015872 -0.000015182 -0.000053414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238363 RMS 0.000067478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231814 RMS 0.000054430 Search for a saddle point. Step number 75 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 Eigenvalues --- -0.58479 0.00186 0.00738 0.01023 0.01189 Eigenvalues --- 0.01374 0.01439 0.01665 0.02267 0.02840 Eigenvalues --- 0.03493 0.04040 0.04306 0.04620 0.05128 Eigenvalues --- 0.05545 0.05842 0.06207 0.06866 0.07319 Eigenvalues --- 0.07941 0.08661 0.09292 0.09521 0.09804 Eigenvalues --- 0.10148 0.10666 0.11603 0.12447 0.13101 Eigenvalues --- 0.14103 0.16662 0.19955 0.21347 0.23156 Eigenvalues --- 0.24529 0.26585 0.28598 0.29052 0.30884 Eigenvalues --- 0.32153 0.32799 0.32966 0.33503 0.34825 Eigenvalues --- 0.35291 0.35712 0.36314 0.36571 0.38242 Eigenvalues --- 0.38689 0.40201 0.42738 0.46524 0.50265 Eigenvalues --- 0.56216 0.72827 0.75889 0.89204 1.19371 Eigenvalues --- 1.21265 1.23822 1.978941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59186 0.31612 -0.26349 -0.21158 -0.18574 R1 A29 D21 D11 A30 1 0.17986 0.15545 -0.13329 0.12689 -0.12335 RFO step: Lambda0=1.611757572D-08 Lambda=-4.02345390D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068616 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 -0.00002 0.00000 -0.00001 -0.00001 2.64034 R2 2.63270 0.00005 0.00000 -0.00001 -0.00001 2.63270 R3 2.07985 0.00000 0.00000 0.00001 0.00001 2.07986 R4 2.63260 0.00001 0.00000 -0.00002 -0.00002 2.63259 R5 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R6 2.81671 0.00005 0.00000 -0.00006 -0.00006 2.81665 R7 2.08322 0.00000 0.00000 -0.00002 -0.00002 2.08320 R8 4.52959 -0.00002 0.00000 0.00100 0.00100 4.53059 R9 2.87801 -0.00004 0.00000 0.00009 0.00009 2.87809 R10 2.12116 0.00000 0.00000 -0.00001 -0.00001 2.12115 R11 2.12798 0.00000 0.00000 0.00001 0.00001 2.12798 R12 2.81656 0.00008 0.00000 0.00005 0.00005 2.81661 R13 2.12808 0.00001 0.00000 0.00001 0.00001 2.12809 R14 2.12106 -0.00001 0.00000 0.00001 0.00001 2.12107 R15 2.08320 0.00001 0.00000 0.00000 0.00000 2.08320 R16 2.66172 0.00013 0.00000 0.00000 0.00000 2.66173 R17 2.81408 0.00002 0.00000 -0.00001 -0.00001 2.81407 R18 2.06522 0.00009 0.00000 -0.00009 -0.00009 2.06513 R19 2.81420 0.00001 0.00000 0.00002 0.00002 2.81422 R20 2.06533 0.00001 0.00000 -0.00002 -0.00002 2.06530 R21 2.66226 0.00012 0.00000 0.00047 0.00047 2.66274 R22 2.30652 0.00007 0.00000 0.00002 0.00002 2.30654 R23 2.66277 -0.00007 0.00000 -0.00031 -0.00031 2.66246 R24 2.30653 -0.00003 0.00000 0.00000 0.00000 2.30654 A1 2.06294 0.00005 0.00000 0.00010 0.00010 2.06304 A2 2.10024 -0.00001 0.00000 0.00010 0.00010 2.10035 A3 2.10751 -0.00004 0.00000 -0.00018 -0.00018 2.10733 A4 2.06321 -0.00002 0.00000 -0.00006 -0.00006 2.06315 A5 2.09982 0.00004 0.00000 0.00009 0.00009 2.09991 A6 2.10721 -0.00002 0.00000 -0.00001 -0.00001 2.10720 A7 2.09340 -0.00003 0.00000 0.00002 0.00002 2.09342 A8 2.09331 0.00008 0.00000 0.00002 0.00002 2.09333 A9 2.15993 -0.00014 0.00000 -0.00012 -0.00013 2.15981 A10 2.02908 -0.00005 0.00000 0.00001 0.00001 2.02909 A11 1.44848 0.00014 0.00000 -0.00028 -0.00028 1.44820 A12 1.42414 -0.00002 0.00000 0.00030 0.00030 1.42444 A13 1.98182 0.00006 0.00000 -0.00002 -0.00002 1.98180 A14 1.92113 0.00000 0.00000 -0.00008 -0.00008 1.92104 A15 1.87584 -0.00003 0.00000 -0.00001 -0.00001 1.87584 A16 1.91871 -0.00003 0.00000 0.00013 0.00013 1.91883 A17 1.90408 -0.00001 0.00000 0.00001 0.00001 1.90409 A18 1.85757 0.00001 0.00000 -0.00003 -0.00003 1.85755 A19 1.98187 -0.00003 0.00000 0.00002 0.00002 1.98189 A20 1.90383 0.00000 0.00000 -0.00002 -0.00002 1.90381 A21 1.91918 -0.00002 0.00000 -0.00002 -0.00002 1.91916 A22 1.87500 0.00005 0.00000 0.00011 0.00011 1.87511 A23 1.92144 0.00001 0.00000 -0.00004 -0.00004 1.92140 A24 1.85781 -0.00001 0.00000 -0.00004 -0.00004 1.85777 A25 2.09266 -0.00004 0.00000 -0.00003 -0.00003 2.09262 A26 2.09364 0.00003 0.00000 0.00006 0.00006 2.09370 A27 2.02906 0.00002 0.00000 -0.00006 -0.00006 2.02900 A28 1.86757 -0.00005 0.00000 0.00000 0.00000 1.86758 A29 2.20133 0.00020 0.00000 -0.00012 -0.00012 2.20122 A30 2.10437 -0.00016 0.00000 0.00014 0.00014 2.10451 A31 1.86737 0.00001 0.00000 0.00005 0.00005 1.86743 A32 2.20145 0.00002 0.00000 -0.00005 -0.00005 2.20139 A33 2.10381 -0.00006 0.00000 -0.00012 -0.00012 2.10369 A34 1.90280 -0.00003 0.00000 -0.00017 -0.00017 1.90264 A35 2.35217 -0.00003 0.00000 -0.00008 -0.00008 2.35209 A36 2.02817 0.00007 0.00000 0.00024 0.00024 2.02841 A37 1.88437 0.00001 0.00000 0.00002 0.00002 1.88439 A38 1.90260 0.00005 0.00000 0.00009 0.00009 1.90269 A39 2.35210 -0.00001 0.00000 0.00004 0.00004 2.35214 A40 2.02845 -0.00005 0.00000 -0.00012 -0.00012 2.02832 A41 1.12375 -0.00023 0.00000 -0.00018 -0.00018 1.12357 D1 0.00116 0.00001 0.00000 -0.00046 -0.00046 0.00070 D2 2.97177 0.00005 0.00000 -0.00031 -0.00031 2.97147 D3 -2.97251 0.00001 0.00000 -0.00062 -0.00062 -2.97313 D4 -0.00190 0.00005 0.00000 -0.00047 -0.00047 -0.00236 D5 0.58865 0.00001 0.00000 0.00012 0.00012 0.58876 D6 -2.95458 0.00001 0.00000 0.00001 0.00001 -2.95457 D7 -2.72160 0.00001 0.00000 0.00031 0.00031 -2.72129 D8 0.01836 0.00001 0.00000 0.00020 0.00020 0.01856 D9 -0.58822 0.00000 0.00000 0.00016 0.00016 -0.58807 D10 2.95376 0.00002 0.00000 0.00002 0.00002 2.95378 D11 1.19988 0.00008 0.00000 -0.00032 -0.00032 1.19957 D12 2.72510 -0.00004 0.00000 -0.00001 -0.00001 2.72510 D13 -0.01610 -0.00003 0.00000 -0.00014 -0.00014 -0.01624 D14 -1.76998 0.00003 0.00000 -0.00048 -0.00048 -1.77046 D15 0.55978 -0.00002 0.00000 0.00045 0.00045 0.56023 D16 2.71921 -0.00001 0.00000 0.00053 0.00053 2.71974 D17 -1.54781 -0.00001 0.00000 0.00045 0.00045 -1.54736 D18 -2.96796 0.00000 0.00000 0.00058 0.00058 -2.96739 D19 -0.80854 0.00001 0.00000 0.00066 0.00066 -0.80788 D20 1.20762 0.00000 0.00000 0.00058 0.00058 1.20821 D21 -1.62392 0.00007 0.00000 0.00076 0.00076 -1.62316 D22 0.53551 0.00008 0.00000 0.00085 0.00085 0.53635 D23 2.55167 0.00007 0.00000 0.00077 0.00077 2.55244 D24 -0.11077 0.00011 0.00000 0.00096 0.00096 -0.10981 D25 2.01006 0.00014 0.00000 0.00075 0.00075 2.01080 D26 -2.21447 0.00006 0.00000 0.00076 0.00076 -2.21371 D27 0.00417 0.00004 0.00000 -0.00068 -0.00068 0.00349 D28 -2.08623 0.00000 0.00000 -0.00082 -0.00082 -2.08705 D29 2.16573 0.00002 0.00000 -0.00074 -0.00074 2.16499 D30 -2.15657 0.00002 0.00000 -0.00065 -0.00065 -2.15722 D31 2.03621 -0.00002 0.00000 -0.00079 -0.00079 2.03542 D32 0.00499 0.00000 0.00000 -0.00071 -0.00071 0.00427 D33 2.09580 0.00003 0.00000 -0.00070 -0.00070 2.09510 D34 0.00539 -0.00001 0.00000 -0.00083 -0.00083 0.00456 D35 -2.02583 0.00001 0.00000 -0.00076 -0.00076 -2.02659 D36 -0.56592 -0.00002 0.00000 0.00050 0.00050 -0.56542 D37 2.96294 -0.00003 0.00000 0.00058 0.00058 2.96352 D38 1.54080 0.00000 0.00000 0.00056 0.00056 1.54136 D39 -1.21352 -0.00001 0.00000 0.00064 0.00064 -1.21288 D40 -2.72625 0.00002 0.00000 0.00055 0.00055 -2.72570 D41 0.80262 0.00001 0.00000 0.00063 0.00063 0.80324 D42 0.00066 0.00001 0.00000 -0.00015 -0.00015 0.00051 D43 2.64940 -0.00005 0.00000 -0.00043 -0.00043 2.64897 D44 -2.64960 0.00009 0.00000 -0.00026 -0.00026 -2.64986 D45 -0.00087 0.00003 0.00000 -0.00053 -0.00053 -0.00140 D46 0.00544 -0.00001 0.00000 0.00014 0.00014 0.00558 D47 -3.12625 -0.00001 0.00000 0.00011 0.00011 -3.12614 D48 2.68854 0.00003 0.00000 0.00015 0.00015 2.68869 D49 -0.44316 0.00003 0.00000 0.00013 0.00013 -0.44303 D50 -1.93283 -0.00007 0.00000 -0.00025 -0.00025 -1.93308 D51 1.76032 -0.00002 0.00000 -0.00032 -0.00032 1.76000 D52 -0.00656 -0.00001 0.00000 0.00013 0.00013 -0.00643 D53 3.12456 0.00000 0.00000 0.00004 0.00004 3.12460 D54 -2.68845 0.00003 0.00000 0.00036 0.00036 -2.68809 D55 0.44267 0.00004 0.00000 0.00028 0.00028 0.44294 D56 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D57 -3.12334 -0.00001 0.00000 0.00003 0.00003 -3.12331 D58 -0.00955 0.00001 0.00000 -0.00006 -0.00006 -0.00961 D59 3.12421 0.00001 0.00000 -0.00004 -0.00004 3.12417 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002476 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.931182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981394 0.660611 -1.130583 2 6 0 1.381608 -0.516340 -0.492769 3 6 0 0.416167 -1.261471 0.180613 4 6 0 -0.715655 -0.570741 0.861409 5 6 0 -1.150110 0.713813 0.168038 6 6 0 -0.361225 1.025234 -1.057613 7 1 0 1.672985 1.191989 -1.801915 8 1 0 2.391058 -0.922457 -0.658548 9 1 0 0.655822 -2.275628 0.540200 10 1 0 -1.589965 -1.267936 0.958473 11 1 0 -0.383013 -0.329163 1.909763 12 1 0 -1.023009 1.577353 0.879605 13 1 0 -2.243764 0.664529 -0.079598 14 1 0 -0.744766 1.842914 -1.689706 15 6 0 -0.735174 -1.821322 -1.562099 16 6 0 -1.140763 -0.634116 -2.202398 17 6 0 -0.319010 -0.503025 -3.437435 18 8 0 0.565996 -1.596504 -3.518176 19 6 0 0.337729 -2.423804 -2.400810 20 8 0 1.017805 -3.434923 -2.330674 21 8 0 -0.261911 0.305468 -4.350050 22 1 0 -1.354372 -2.448859 -0.916305 23 1 0 -2.131347 -0.176169 -2.143392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397209 0.000000 3 C 2.394393 1.393105 0.000000 4 C 2.892099 2.497053 1.490508 0.000000 5 C 2.496509 2.891287 2.520938 1.523021 0.000000 6 C 1.393163 2.394362 2.714142 2.520993 1.490484 7 H 1.100612 2.171901 3.395508 3.988247 3.475519 8 H 2.171652 1.100637 2.172399 3.476440 3.987542 9 H 3.393967 2.165383 1.102384 2.211507 3.512357 10 H 3.833450 3.391349 2.151668 1.122462 2.178437 11 H 3.476344 2.986818 2.120812 1.126080 2.170217 12 H 2.983104 3.471188 3.258641 2.170047 1.126137 13 H 3.392084 3.835165 3.294302 2.178647 1.122422 14 H 2.165661 3.394143 3.805663 3.512089 2.211422 15 C 3.048410 2.706882 2.162421 2.727219 3.097168 16 C 2.707149 3.049436 2.914850 3.093808 2.726896 17 C 2.892519 3.400491 3.769085 4.317635 3.894978 18 O 3.311755 3.314373 3.716953 4.677134 4.676618 19 C 3.397263 2.892874 2.832122 3.896862 4.319408 20 O 4.267897 3.468194 3.375266 4.625777 5.306168 21 O 3.469424 4.272604 4.841694 5.304049 4.622636 22 H 3.894936 3.376329 2.397484 2.663748 3.349629 23 H 3.378630 3.896297 3.615067 3.344951 2.664132 6 7 8 9 10 6 C 0.000000 7 H 2.172511 0.000000 8 H 3.395264 2.508744 0.000000 9 H 3.805664 4.306331 2.505815 0.000000 10 H 3.291357 4.931310 4.310760 2.496789 0.000000 11 H 3.261930 4.507503 3.826707 2.596845 1.800828 12 H 2.120285 3.821968 4.502312 4.216530 2.902297 13 H 2.151877 4.311092 4.933081 4.175676 2.288988 14 H 1.102382 2.506355 4.306269 4.888406 4.171883 15 C 2.915000 3.864814 3.376047 2.561430 2.718489 16 C 2.161401 3.378198 3.865278 3.666623 3.254937 17 C 2.828588 3.084809 3.904178 4.462510 4.639442 18 O 3.713168 3.456396 3.458709 4.115786 4.979609 19 C 3.766773 3.900711 3.083129 2.961871 4.041883 20 O 4.838947 4.702889 3.315768 3.117197 4.723853 21 O 3.371656 3.320051 4.708847 5.605251 5.693834 22 H 3.616024 4.817154 4.052726 2.488433 2.228199 23 H 2.399087 4.057266 4.818076 4.402012 3.332659 11 12 13 14 15 11 H 0.000000 12 H 2.259562 0.000000 13 H 2.899547 1.800989 0.000000 14 H 4.219593 2.597942 2.495603 0.000000 15 C 3.795310 4.194729 3.263910 3.666470 0.000000 16 C 4.192499 3.795155 2.722016 2.560341 1.408525 17 C 5.350406 4.843596 4.042639 2.956223 2.329804 18 O 5.654139 5.651441 4.983055 4.109865 2.360048 19 C 4.846445 5.349952 4.646497 4.458963 1.489142 20 O 5.439608 6.292354 5.701814 5.601166 2.503468 21 O 6.293066 5.435647 4.721591 3.110357 3.538345 22 H 3.663783 4.421026 3.344291 4.403304 1.092822 23 H 4.416802 3.666301 2.231290 2.491011 2.234665 16 17 18 19 20 16 C 0.000000 17 C 1.489221 0.000000 18 O 2.360188 1.409060 0.000000 19 C 2.329869 2.279318 1.408914 0.000000 20 O 3.538416 3.407054 2.234744 1.220567 0.000000 21 O 2.503519 1.220569 2.234936 3.407056 4.439153 22 H 2.234493 3.348782 3.344258 2.251131 2.932573 23 H 1.092911 2.250766 3.344106 3.348801 4.535605 21 22 23 21 O 0.000000 22 H 4.535460 0.000000 23 H 2.931912 2.697138 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 -0.845454 0.695717 1.437569 2 6 0 -0.847610 -0.701489 1.435498 3 6 0 -1.304708 -1.357616 0.294753 4 6 0 -2.401282 -0.759454 -0.518477 5 6 0 -2.400964 0.763560 -0.513929 6 6 0 -1.301364 1.356520 0.298980 7 1 0 -0.348842 1.249719 2.248621 8 1 0 -0.350661 -1.259020 2.243955 9 1 0 -1.156096 -2.444769 0.188624 10 1 0 -2.349484 -1.139132 -1.573504 11 1 0 -3.376902 -1.128929 -0.094555 12 1 0 -3.374629 1.130604 -0.083303 13 1 0 -2.353518 1.149842 -1.566718 14 1 0 -1.150364 2.443629 0.195828 15 6 0 0.277654 -0.704371 -1.026409 16 6 0 0.276760 0.704154 -1.026010 17 6 0 1.466318 1.139987 -0.243205 18 8 0 2.154414 0.000494 0.218888 19 6 0 1.467248 -1.139331 -0.243326 20 8 0 1.950170 -2.219066 0.057906 21 8 0 1.948857 2.220086 0.057342 22 1 0 -0.143001 -1.348622 -1.802456 23 1 0 -0.143607 1.348516 -1.802246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576647 0.8582257 0.6510791 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6327601452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515038033280E-01 A.U. after 11 cycles Convg = 0.3528D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038001 -0.000009852 0.000092235 2 6 -0.000083774 -0.000005284 -0.000207963 3 6 0.000096945 -0.000036824 0.000028699 4 6 -0.000046718 0.000022745 -0.000024357 5 6 0.000002161 -0.000000117 0.000098034 6 6 -0.000001547 0.000054188 -0.000038940 7 1 -0.000014480 -0.000023507 -0.000030685 8 1 0.000022501 0.000022250 0.000078629 9 1 -0.000044035 -0.000015618 -0.000008517 10 1 -0.000006313 0.000013040 0.000022935 11 1 0.000014628 0.000029684 -0.000010266 12 1 -0.000018825 -0.000012275 0.000018962 13 1 0.000009311 -0.000022215 0.000018593 14 1 -0.000013560 -0.000018563 -0.000023179 15 6 0.000063600 0.000110026 0.000180205 16 6 0.000100380 0.000100899 -0.000042361 17 6 -0.000015758 -0.000087312 -0.000050986 18 8 -0.000042436 0.000076007 -0.000046700 19 6 -0.000012056 -0.000013644 0.000024653 20 8 0.000000032 -0.000020798 0.000009194 21 8 0.000024127 -0.000005144 0.000028705 22 1 -0.000048083 -0.000157074 -0.000075053 23 1 -0.000024102 -0.000000613 -0.000041840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207963 RMS 0.000058230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218404 RMS 0.000047024 Search for a saddle point. Step number 76 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Eigenvalues --- -0.58444 -0.00162 0.00828 0.01029 0.01306 Eigenvalues --- 0.01382 0.01439 0.01679 0.02292 0.02854 Eigenvalues --- 0.03470 0.03986 0.04271 0.04561 0.05066 Eigenvalues --- 0.05553 0.05866 0.06214 0.06780 0.07266 Eigenvalues --- 0.07964 0.08677 0.09317 0.09540 0.09820 Eigenvalues --- 0.10127 0.10674 0.11619 0.12448 0.13102 Eigenvalues --- 0.14113 0.16669 0.19964 0.21363 0.23524 Eigenvalues --- 0.24570 0.26605 0.28700 0.29191 0.30889 Eigenvalues --- 0.32156 0.32803 0.32952 0.33515 0.34825 Eigenvalues --- 0.35298 0.35709 0.36313 0.36574 0.38341 Eigenvalues --- 0.38786 0.40241 0.42747 0.46527 0.50244 Eigenvalues --- 0.56236 0.72800 0.75836 0.89197 1.19376 Eigenvalues --- 1.21312 1.23839 1.913261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.59354 0.30435 -0.26345 -0.21143 -0.18574 R1 A29 D21 D11 A30 1 0.18008 0.15467 -0.13897 0.12643 -0.12321 RFO step: Lambda0=1.506033054D-08 Lambda=-1.61741227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03818841 RMS(Int)= 0.00059477 Iteration 2 RMS(Cart)= 0.00104249 RMS(Int)= 0.00010018 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00010018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 -0.00002 0.00000 0.00085 0.00096 2.64130 R2 2.63270 0.00004 0.00000 -0.00079 -0.00072 2.63197 R3 2.07986 0.00000 0.00000 0.00007 0.00007 2.07992 R4 2.63259 0.00000 0.00000 -0.00145 -0.00141 2.63118 R5 2.07990 0.00000 0.00000 0.00038 0.00038 2.08029 R6 2.81665 0.00006 0.00000 -0.00001 -0.00005 2.81660 R7 2.08320 0.00000 0.00000 -0.00018 -0.00018 2.08302 R8 4.53059 -0.00003 0.00000 0.03118 0.03118 4.56177 R9 2.87809 -0.00007 0.00000 -0.00217 -0.00228 2.87581 R10 2.12115 0.00000 0.00000 -0.00029 -0.00029 2.12086 R11 2.12798 0.00000 0.00000 0.00063 0.00063 2.12861 R12 2.81661 0.00006 0.00000 0.00050 0.00045 2.81706 R13 2.12809 0.00000 0.00000 -0.00057 -0.00057 2.12752 R14 2.12107 -0.00001 0.00000 0.00051 0.00051 2.12158 R15 2.08320 0.00000 0.00000 0.00027 0.00027 2.08347 R16 2.66173 0.00010 0.00000 -0.00044 -0.00044 2.66129 R17 2.81407 0.00000 0.00000 -0.00221 -0.00221 2.81186 R18 2.06513 0.00011 0.00000 0.00174 0.00174 2.06687 R19 2.81422 0.00000 0.00000 0.00164 0.00165 2.81587 R20 2.06530 0.00002 0.00000 0.00193 0.00193 2.06723 R21 2.66274 -0.00008 0.00000 -0.01070 -0.01070 2.65204 R22 2.30654 -0.00002 0.00000 -0.00041 -0.00041 2.30613 R23 2.66246 0.00004 0.00000 0.00988 0.00988 2.67234 R24 2.30654 0.00002 0.00000 0.00032 0.00032 2.30686 A1 2.06304 0.00003 0.00000 -0.00068 -0.00081 2.06223 A2 2.10035 -0.00002 0.00000 -0.00492 -0.00485 2.09550 A3 2.10733 -0.00001 0.00000 0.00482 0.00487 2.11220 A4 2.06315 -0.00001 0.00000 0.00176 0.00161 2.06476 A5 2.09991 0.00003 0.00000 -0.00177 -0.00169 2.09822 A6 2.10720 -0.00002 0.00000 -0.00021 -0.00014 2.10706 A7 2.09342 -0.00003 0.00000 -0.00639 -0.00661 2.08681 A8 2.09333 0.00007 0.00000 0.00225 0.00232 2.09565 A9 2.15981 -0.00012 0.00000 0.00081 0.00070 2.16050 A10 2.02909 -0.00004 0.00000 0.00398 0.00412 2.03321 A11 1.44820 0.00012 0.00000 -0.01201 -0.01197 1.43623 A12 1.42444 -0.00001 0.00000 0.01343 0.01341 1.43785 A13 1.98180 0.00006 0.00000 -0.00026 -0.00081 1.98099 A14 1.92104 0.00001 0.00000 0.00329 0.00346 1.92450 A15 1.87584 -0.00003 0.00000 -0.00158 -0.00142 1.87442 A16 1.91883 -0.00004 0.00000 -0.00035 -0.00017 1.91866 A17 1.90409 -0.00002 0.00000 -0.00184 -0.00170 1.90239 A18 1.85755 0.00001 0.00000 0.00071 0.00063 1.85818 A19 1.98189 -0.00003 0.00000 0.00202 0.00147 1.98336 A20 1.90381 0.00000 0.00000 0.00142 0.00157 1.90538 A21 1.91916 -0.00002 0.00000 -0.00159 -0.00143 1.91773 A22 1.87511 0.00003 0.00000 0.00174 0.00190 1.87701 A23 1.92140 0.00002 0.00000 -0.00194 -0.00176 1.91964 A24 1.85777 0.00000 0.00000 -0.00178 -0.00185 1.85591 A25 2.09262 -0.00003 0.00000 0.00669 0.00639 2.09901 A26 2.09370 0.00001 0.00000 -0.00411 -0.00398 2.08971 A27 2.02900 0.00002 0.00000 -0.00100 -0.00084 2.02817 A28 1.86758 -0.00005 0.00000 0.00196 0.00196 1.86954 A29 2.20122 0.00018 0.00000 -0.00712 -0.00712 2.19410 A30 2.10451 -0.00014 0.00000 0.00600 0.00600 2.11051 A31 1.86743 0.00000 0.00000 -0.00204 -0.00206 1.86537 A32 2.20139 0.00003 0.00000 0.00196 0.00191 2.20331 A33 2.10369 -0.00005 0.00000 -0.00563 -0.00565 2.09804 A34 1.90264 0.00002 0.00000 0.00332 0.00332 1.90596 A35 2.35209 0.00000 0.00000 0.00057 0.00056 2.35266 A36 2.02841 -0.00002 0.00000 -0.00389 -0.00389 2.02452 A37 1.88439 0.00000 0.00000 -0.00012 -0.00013 1.88426 A38 1.90269 0.00002 0.00000 -0.00308 -0.00309 1.89960 A39 2.35214 -0.00003 0.00000 -0.00049 -0.00049 2.35165 A40 2.02832 0.00000 0.00000 0.00360 0.00360 2.03192 A41 1.12357 -0.00022 0.00000 -0.00810 -0.00810 1.11547 D1 0.00070 0.00002 0.00000 -0.01594 -0.01594 -0.01524 D2 2.97147 0.00005 0.00000 -0.01742 -0.01738 2.95408 D3 -2.97313 0.00002 0.00000 -0.01124 -0.01130 -2.98443 D4 -0.00236 0.00006 0.00000 -0.01272 -0.01274 -0.01511 D5 0.58876 0.00000 0.00000 -0.00736 -0.00744 0.58132 D6 -2.95457 0.00001 0.00000 -0.00311 -0.00317 -2.95774 D7 -2.72129 0.00000 0.00000 -0.01306 -0.01311 -2.73440 D8 0.01856 0.00001 0.00000 -0.00881 -0.00884 0.00972 D9 -0.58807 0.00001 0.00000 -0.00146 -0.00139 -0.58946 D10 2.95378 0.00001 0.00000 -0.00189 -0.00184 2.95194 D11 1.19957 0.00006 0.00000 -0.02298 -0.02299 1.17658 D12 2.72510 -0.00003 0.00000 0.00018 0.00022 2.72531 D13 -0.01624 -0.00003 0.00000 -0.00025 -0.00023 -0.01648 D14 -1.77046 0.00002 0.00000 -0.02134 -0.02138 -1.79184 D15 0.56023 -0.00002 0.00000 0.04375 0.04374 0.60397 D16 2.71974 -0.00002 0.00000 0.04562 0.04559 2.76533 D17 -1.54736 -0.00001 0.00000 0.04732 0.04736 -1.50000 D18 -2.96739 0.00000 0.00000 0.04388 0.04389 -2.92350 D19 -0.80788 0.00000 0.00000 0.04576 0.04574 -0.76214 D20 1.20821 0.00001 0.00000 0.04745 0.04751 1.25572 D21 -1.62316 0.00006 0.00000 0.05182 0.05177 -1.57139 D22 0.53635 0.00006 0.00000 0.05370 0.05362 0.58997 D23 2.55244 0.00006 0.00000 0.05539 0.05539 2.60783 D24 -0.10981 0.00009 0.00000 0.05138 0.05150 -0.05831 D25 2.01080 0.00011 0.00000 0.03523 0.03515 2.04595 D26 -2.21371 0.00004 0.00000 0.03921 0.03917 -2.17454 D27 0.00349 0.00003 0.00000 -0.06366 -0.06367 -0.06018 D28 -2.08705 0.00000 0.00000 -0.06818 -0.06814 -2.15519 D29 2.16499 0.00002 0.00000 -0.06596 -0.06600 2.09899 D30 -2.15722 0.00000 0.00000 -0.06752 -0.06749 -2.22471 D31 2.03542 -0.00002 0.00000 -0.07204 -0.07196 1.96346 D32 0.00427 -0.00001 0.00000 -0.06981 -0.06982 -0.06555 D33 2.09510 0.00002 0.00000 -0.06712 -0.06717 2.02793 D34 0.00456 -0.00001 0.00000 -0.07164 -0.07164 -0.06709 D35 -2.02659 0.00001 0.00000 -0.06942 -0.06951 -2.09610 D36 -0.56542 -0.00002 0.00000 0.04924 0.04925 -0.51617 D37 2.96352 -0.00003 0.00000 0.04593 0.04591 3.00942 D38 1.54136 0.00000 0.00000 0.05350 0.05347 1.59483 D39 -1.21288 -0.00002 0.00000 0.05019 0.05012 -1.16276 D40 -2.72570 0.00002 0.00000 0.05134 0.05140 -2.67429 D41 0.80324 0.00001 0.00000 0.04803 0.04806 0.85130 D42 0.00051 0.00001 0.00000 -0.00650 -0.00649 -0.00598 D43 2.64897 -0.00004 0.00000 -0.02015 -0.02017 2.62880 D44 -2.64986 0.00009 0.00000 -0.01050 -0.01048 -2.66034 D45 -0.00140 0.00003 0.00000 -0.02415 -0.02416 -0.02556 D46 0.00558 -0.00001 0.00000 0.00394 0.00394 0.00952 D47 -3.12614 -0.00001 0.00000 0.00058 0.00058 -3.12556 D48 2.68869 0.00002 0.00000 0.00332 0.00333 2.69202 D49 -0.44303 0.00003 0.00000 -0.00004 -0.00003 -0.44306 D50 -1.93308 -0.00005 0.00000 -0.01293 -0.01294 -1.94602 D51 1.76000 -0.00001 0.00000 -0.01572 -0.01571 1.74429 D52 -0.00643 -0.00001 0.00000 0.00698 0.00699 0.00056 D53 3.12460 0.00001 0.00000 0.00670 0.00672 3.13131 D54 -2.68809 0.00002 0.00000 0.01722 0.01719 -2.67089 D55 0.44294 0.00003 0.00000 0.01694 0.01692 0.45986 D56 0.00992 0.00000 0.00000 -0.00449 -0.00450 0.00542 D57 -3.12331 -0.00001 0.00000 -0.00429 -0.00430 -3.12761 D58 -0.00961 0.00001 0.00000 0.00046 0.00046 -0.00915 D59 3.12417 0.00001 0.00000 0.00310 0.00311 3.12728 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.141609 0.001800 NO RMS Displacement 0.038205 0.001200 NO Predicted change in Energy=-8.301258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973860 0.676844 -1.124558 2 6 0 1.381386 -0.509640 -0.508285 3 6 0 0.426606 -1.263369 0.169178 4 6 0 -0.689771 -0.573043 0.875354 5 6 0 -1.165852 0.688715 0.170206 6 6 0 -0.370498 1.031664 -1.043078 7 1 0 1.664040 1.218062 -1.789510 8 1 0 2.387670 -0.914425 -0.696411 9 1 0 0.668390 -2.283220 0.510477 10 1 0 -1.551162 -1.277265 1.022506 11 1 0 -0.320428 -0.301021 1.904136 12 1 0 -1.093377 1.559026 0.880709 13 1 0 -2.251519 0.589593 -0.098008 14 1 0 -0.755435 1.860995 -1.659194 15 6 0 -0.756637 -1.803919 -1.565527 16 6 0 -1.130929 -0.614380 -2.219889 17 6 0 -0.286309 -0.509263 -3.442976 18 8 0 0.570842 -1.618538 -3.508780 19 6 0 0.310876 -2.437708 -2.385759 20 8 0 0.967233 -3.463218 -2.297888 21 8 0 -0.194480 0.292722 -4.358208 22 1 0 -1.400475 -2.406338 -0.918352 23 1 0 -2.117554 -0.142819 -2.190115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397718 0.000000 3 C 2.395343 1.392360 0.000000 4 C 2.886093 2.491619 1.490480 0.000000 5 C 2.500984 2.895656 2.519237 1.521815 0.000000 6 C 1.392779 2.393892 2.715164 2.521389 1.490724 7 H 1.100648 2.169420 3.394879 3.981203 3.482669 8 H 2.171245 1.100841 2.171815 3.472410 3.993570 9 H 3.395384 2.166062 1.102289 2.214146 3.508936 10 H 3.847618 3.395939 2.154049 1.122309 2.177144 11 H 3.435752 2.959639 2.119965 1.126411 2.168141 12 H 3.012110 3.511856 3.283678 2.169941 1.125837 13 H 3.385926 3.817675 3.267600 2.176744 1.122692 14 H 2.162986 3.392713 3.808125 3.514653 2.211195 15 C 3.056675 2.713681 2.168286 2.734489 3.064874 16 C 2.701323 3.041757 2.924849 3.126797 2.722467 17 C 2.893085 3.375444 3.758269 4.337606 3.906895 18 O 3.334024 3.299941 3.697881 4.680047 4.677014 19 C 3.424998 2.896265 2.814280 3.887562 4.299791 20 O 4.303123 3.478193 3.349332 4.600895 5.280160 21 O 3.459633 4.236631 4.827462 5.327761 4.648322 22 H 3.896922 3.391809 2.413985 2.661476 3.289280 23 H 3.371069 3.899448 3.646183 3.408924 2.677368 6 7 8 9 10 6 C 0.000000 7 H 2.175143 0.000000 8 H 3.393365 2.503198 0.000000 9 H 3.805427 4.305837 2.507210 0.000000 10 H 3.315382 4.946879 4.312856 2.490087 0.000000 11 H 3.234907 4.459680 3.804327 2.617090 1.801397 12 H 2.121702 3.853527 4.552247 4.243083 2.876494 13 H 2.151006 4.311352 4.913475 4.141157 2.287183 14 H 1.102527 2.506831 4.302210 4.889711 4.203971 15 C 2.909052 3.878429 3.381306 2.563246 2.757997 16 C 2.161619 3.369706 3.845978 3.671168 3.336036 17 C 2.853253 3.085687 3.854600 4.437135 4.704275 18 O 3.740237 3.492459 3.421411 4.075015 5.015169 19 C 3.782011 3.943503 3.080156 2.922306 4.053404 20 O 4.854692 4.760081 3.328470 3.060819 4.705923 21 O 3.401044 3.302811 4.640415 5.575313 5.766933 22 H 3.591137 4.825603 4.077389 2.517323 2.250431 23 H 2.397355 4.038928 4.808697 4.431253 3.453795 11 12 13 14 15 11 H 0.000000 12 H 2.259342 0.000000 13 H 2.920768 1.799717 0.000000 14 H 4.190568 2.580019 2.508393 0.000000 15 C 3.806251 4.172153 3.180752 3.666111 0.000000 16 C 4.214580 3.786662 2.684707 2.565707 1.408292 17 C 5.351274 4.860394 4.032164 3.003344 2.328552 18 O 5.641797 5.668699 4.947215 4.157779 2.360678 19 C 4.833961 5.349357 4.578671 4.488180 1.487970 20 O 5.414293 6.290670 5.623621 5.632296 2.502270 21 O 6.291688 5.464228 4.740132 3.171565 3.537087 22 H 3.683110 4.365208 3.220690 4.378933 1.093742 23 H 4.474101 3.657209 2.220650 2.480427 2.236394 16 17 18 19 20 16 C 0.000000 17 C 1.490092 0.000000 18 O 2.359152 1.403399 0.000000 19 C 2.330416 2.278868 1.414142 0.000000 20 O 3.538961 3.407117 2.241926 1.220736 0.000000 21 O 2.504432 1.220353 2.227141 3.406051 4.438646 22 H 2.231091 3.348729 3.349185 2.254549 2.937031 23 H 1.093931 2.248866 3.338277 3.346949 4.533495 21 22 23 21 O 0.000000 22 H 4.535632 0.000000 23 H 2.930621 2.693530 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 0.859362 -0.745288 1.419280 2 6 0 0.836280 0.651861 1.451797 3 6 0 1.290893 1.345808 0.333569 4 6 0 2.407293 0.782755 -0.477698 5 6 0 2.395109 -0.737065 -0.554633 6 6 0 1.319137 -1.368254 0.261544 7 1 0 0.373299 -1.323551 2.219767 8 1 0 0.320440 1.178599 2.269297 9 1 0 1.122617 2.432083 0.251527 10 1 0 2.394376 1.218305 -1.511965 11 1 0 3.371704 1.118132 -0.002056 12 1 0 3.380642 -1.133997 -0.182237 13 1 0 2.306950 -1.064414 -1.624917 14 1 0 1.188076 -2.455846 0.136920 15 6 0 -0.270509 0.700387 -1.025445 16 6 0 -0.285913 -0.707820 -1.026960 17 6 0 -1.479404 -1.128252 -0.240073 18 8 0 -2.156449 0.012935 0.216907 19 6 0 -1.455947 1.150485 -0.246855 20 8 0 -1.925471 2.236854 0.052386 21 8 0 -1.972499 -2.201520 0.066871 22 1 0 0.165782 1.334925 -1.802158 23 1 0 0.113655 -1.358087 -1.810658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578104 0.8576056 0.6508390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5901024723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513733891836E-01 A.U. after 18 cycles Convg = 0.8496D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270407 -0.000751768 0.000243809 2 6 0.000508645 -0.000563638 -0.000214176 3 6 -0.000252719 0.000293891 0.000337503 4 6 0.000043986 -0.000559908 0.000340678 5 6 -0.000251307 0.000758091 -0.000496241 6 6 0.000641430 0.000709636 -0.000289820 7 1 -0.000417870 0.000353785 -0.000069427 8 1 0.000025795 0.000112670 0.000225405 9 1 -0.000119070 0.000085200 0.000035530 10 1 0.000129695 -0.000114967 -0.000157424 11 1 0.000019078 -0.000248907 0.000023176 12 1 0.000190198 0.000011571 0.000157130 13 1 -0.000071729 0.000132566 -0.000034659 14 1 -0.000318524 -0.000194882 -0.000020495 15 6 -0.001139351 0.000129098 -0.000052335 16 6 -0.000713382 -0.000199579 -0.000426818 17 6 -0.001461836 0.002087521 0.000394080 18 8 0.002094897 -0.006069275 0.003103654 19 6 0.000806551 0.000851883 -0.001479628 20 8 -0.000507355 0.001492817 -0.000930394 21 8 -0.000590534 0.001709366 -0.001009020 22 1 0.001051402 0.000084877 -0.000044240 23 1 0.000602406 -0.000110049 0.000363713 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069275 RMS 0.001056493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004119432 RMS 0.000610575 Search for a saddle point. Step number 77 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 Eigenvalues --- -0.57594 0.00058 0.00657 0.00825 0.01253 Eigenvalues --- 0.01403 0.01459 0.01735 0.02256 0.02874 Eigenvalues --- 0.03359 0.03485 0.04172 0.04493 0.04968 Eigenvalues --- 0.05532 0.05808 0.06232 0.06513 0.07314 Eigenvalues --- 0.07907 0.08724 0.09391 0.09500 0.09806 Eigenvalues --- 0.10224 0.10654 0.11619 0.12507 0.13188 Eigenvalues --- 0.14242 0.16673 0.20000 0.21363 0.23665 Eigenvalues --- 0.24488 0.26585 0.28667 0.29624 0.30907 Eigenvalues --- 0.32162 0.32800 0.32963 0.33525 0.34830 Eigenvalues --- 0.35305 0.35723 0.36323 0.36624 0.38396 Eigenvalues --- 0.38821 0.40255 0.42824 0.46514 0.50269 Eigenvalues --- 0.56273 0.72792 0.75756 0.89320 1.19412 Eigenvalues --- 1.21359 1.23847 1.787391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.60551 0.28470 -0.26300 -0.21020 -0.18570 R1 A29 D21 D24 A30 1 0.17909 0.15534 -0.13455 0.12784 -0.12027 RFO step: Lambda0=1.453353566D-06 Lambda=-2.50038481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02550086 RMS(Int)= 0.00026294 Iteration 2 RMS(Cart)= 0.00048378 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 0.00029 0.00000 -0.00106 -0.00101 2.64029 R2 2.63197 -0.00024 0.00000 0.00018 0.00020 2.63217 R3 2.07992 -0.00005 0.00000 0.00002 0.00002 2.07994 R4 2.63118 0.00006 0.00000 0.00173 0.00175 2.63293 R5 2.08029 -0.00006 0.00000 -0.00050 -0.00050 2.07979 R6 2.81660 -0.00013 0.00000 0.00031 0.00030 2.81690 R7 2.08302 -0.00009 0.00000 0.00007 0.00007 2.08310 R8 4.56177 -0.00006 0.00000 -0.03139 -0.03139 4.53039 R9 2.87581 0.00094 0.00000 0.00271 0.00267 2.87848 R10 2.12086 -0.00005 0.00000 -0.00004 -0.00004 2.12081 R11 2.12861 -0.00003 0.00000 -0.00048 -0.00048 2.12813 R12 2.81706 -0.00002 0.00000 -0.00006 -0.00009 2.81697 R13 2.12752 0.00012 0.00000 0.00043 0.00043 2.12795 R14 2.12158 0.00007 0.00000 -0.00038 -0.00038 2.12120 R15 2.08347 -0.00002 0.00000 -0.00031 -0.00031 2.08317 R16 2.66129 -0.00009 0.00000 0.00040 0.00041 2.66170 R17 2.81186 0.00023 0.00000 0.00217 0.00217 2.81403 R18 2.06687 -0.00057 0.00000 -0.00188 -0.00188 2.06500 R19 2.81587 0.00001 0.00000 -0.00168 -0.00167 2.81419 R20 2.06723 -0.00058 0.00000 -0.00200 -0.00200 2.06523 R21 2.65204 0.00412 0.00000 0.01264 0.01263 2.66467 R22 2.30613 0.00184 0.00000 0.00044 0.00044 2.30657 R23 2.67234 -0.00336 0.00000 -0.01183 -0.01184 2.66050 R24 2.30686 -0.00159 0.00000 -0.00039 -0.00039 2.30647 A1 2.06223 0.00049 0.00000 0.00186 0.00180 2.06403 A2 2.09550 0.00032 0.00000 0.00508 0.00511 2.10062 A3 2.11220 -0.00079 0.00000 -0.00620 -0.00618 2.10602 A4 2.06476 -0.00029 0.00000 -0.00236 -0.00241 2.06234 A5 2.09822 0.00018 0.00000 0.00236 0.00239 2.10060 A6 2.10706 0.00012 0.00000 0.00032 0.00035 2.10740 A7 2.08681 0.00010 0.00000 0.00355 0.00344 2.09025 A8 2.09565 -0.00001 0.00000 -0.00204 -0.00200 2.09365 A9 2.16050 0.00003 0.00000 0.00278 0.00271 2.16321 A10 2.03321 -0.00008 0.00000 -0.00388 -0.00383 2.02938 A11 1.43623 0.00004 0.00000 0.01077 0.01075 1.44698 A12 1.43785 -0.00011 0.00000 -0.00899 -0.00897 1.42888 A13 1.98099 0.00000 0.00000 0.00070 0.00050 1.98150 A14 1.92450 -0.00009 0.00000 -0.00185 -0.00179 1.92271 A15 1.87442 -0.00015 0.00000 -0.00037 -0.00031 1.87412 A16 1.91866 0.00013 0.00000 0.00014 0.00020 1.91887 A17 1.90239 0.00010 0.00000 0.00133 0.00138 1.90377 A18 1.85818 0.00000 0.00000 0.00004 0.00001 1.85819 A19 1.98336 -0.00008 0.00000 -0.00117 -0.00140 1.98196 A20 1.90538 -0.00011 0.00000 -0.00186 -0.00180 1.90357 A21 1.91773 0.00014 0.00000 0.00067 0.00074 1.91847 A22 1.87701 0.00012 0.00000 -0.00051 -0.00045 1.87656 A23 1.91964 -0.00009 0.00000 0.00109 0.00117 1.92081 A24 1.85591 0.00002 0.00000 0.00193 0.00190 1.85782 A25 2.09901 -0.00016 0.00000 -0.00403 -0.00416 2.09485 A26 2.08971 0.00034 0.00000 0.00451 0.00457 2.09428 A27 2.02817 -0.00015 0.00000 0.00012 0.00019 2.02836 A28 1.86954 0.00023 0.00000 -0.00194 -0.00193 1.86761 A29 2.19410 -0.00001 0.00000 0.00709 0.00708 2.20118 A30 2.11051 -0.00017 0.00000 -0.00463 -0.00464 2.10587 A31 1.86537 0.00001 0.00000 0.00203 0.00202 1.86738 A32 2.20331 -0.00014 0.00000 -0.00085 -0.00089 2.20241 A33 2.09804 0.00022 0.00000 0.00503 0.00500 2.10304 A34 1.90596 -0.00104 0.00000 -0.00383 -0.00383 1.90214 A35 2.35266 -0.00058 0.00000 -0.00071 -0.00071 2.35195 A36 2.02452 0.00162 0.00000 0.00453 0.00453 2.02905 A37 1.88426 0.00002 0.00000 0.00011 0.00010 1.88435 A38 1.89960 0.00078 0.00000 0.00359 0.00358 1.90319 A39 2.35165 0.00064 0.00000 0.00075 0.00075 2.35240 A40 2.03192 -0.00142 0.00000 -0.00436 -0.00437 2.02755 A41 1.11547 0.00093 0.00000 0.00680 0.00680 1.12228 D1 -0.01524 0.00008 0.00000 0.01430 0.01430 -0.00094 D2 2.95408 0.00015 0.00000 0.01638 0.01641 2.97049 D3 -2.98443 0.00001 0.00000 0.01015 0.01012 -2.97430 D4 -0.01511 0.00008 0.00000 0.01224 0.01222 -0.00288 D5 0.58132 -0.00012 0.00000 0.00329 0.00326 0.58458 D6 -2.95774 -0.00006 0.00000 0.00506 0.00503 -2.95271 D7 -2.73440 0.00007 0.00000 0.00865 0.00862 -2.72578 D8 0.00972 0.00013 0.00000 0.01042 0.01040 0.02012 D9 -0.58946 -0.00003 0.00000 -0.00430 -0.00428 -0.59374 D10 2.95194 -0.00003 0.00000 0.00327 0.00329 2.95522 D11 1.17658 0.00012 0.00000 0.01553 0.01553 1.19211 D12 2.72531 -0.00011 0.00000 -0.00661 -0.00660 2.71872 D13 -0.01648 -0.00011 0.00000 0.00097 0.00097 -0.01551 D14 -1.79184 0.00004 0.00000 0.01322 0.01322 -1.77862 D15 0.60397 -0.00009 0.00000 -0.02449 -0.02449 0.57948 D16 2.76533 0.00002 0.00000 -0.02521 -0.02523 2.74010 D17 -1.50000 -0.00011 0.00000 -0.02634 -0.02632 -1.52632 D18 -2.92350 -0.00008 0.00000 -0.03146 -0.03145 -2.95495 D19 -0.76214 0.00003 0.00000 -0.03219 -0.03219 -0.79433 D20 1.25572 -0.00010 0.00000 -0.03332 -0.03329 1.22243 D21 -1.57139 -0.00017 0.00000 -0.03496 -0.03499 -1.60638 D22 0.58997 -0.00006 0.00000 -0.03569 -0.03573 0.55424 D23 2.60783 -0.00019 0.00000 -0.03682 -0.03683 2.57100 D24 -0.05831 -0.00030 0.00000 -0.03683 -0.03680 -0.09511 D25 2.04595 -0.00015 0.00000 -0.02431 -0.02432 2.02163 D26 -2.17454 -0.00021 0.00000 -0.02871 -0.02872 -2.20327 D27 -0.06018 0.00014 0.00000 0.03988 0.03987 -0.02030 D28 -2.15519 0.00012 0.00000 0.04261 0.04262 -2.11257 D29 2.09899 0.00007 0.00000 0.04098 0.04095 2.13994 D30 -2.22471 0.00015 0.00000 0.04169 0.04170 -2.18301 D31 1.96346 0.00012 0.00000 0.04442 0.04445 2.00791 D32 -0.06555 0.00008 0.00000 0.04278 0.04278 -0.02277 D33 2.02793 0.00002 0.00000 0.04080 0.04077 2.06870 D34 -0.06709 -0.00001 0.00000 0.04353 0.04353 -0.02356 D35 -2.09610 -0.00005 0.00000 0.04189 0.04185 -2.05424 D36 -0.51617 0.00008 0.00000 -0.03132 -0.03131 -0.54748 D37 3.00942 -0.00008 0.00000 -0.03403 -0.03404 2.97538 D38 1.59483 -0.00002 0.00000 -0.03476 -0.03478 1.56005 D39 -1.16276 -0.00018 0.00000 -0.03748 -0.03750 -1.20027 D40 -2.67429 0.00002 0.00000 -0.03218 -0.03216 -2.70645 D41 0.85130 -0.00014 0.00000 -0.03490 -0.03488 0.81642 D42 -0.00598 -0.00004 0.00000 0.00237 0.00239 -0.00360 D43 2.62880 0.00023 0.00000 0.01650 0.01650 2.64529 D44 -2.66034 -0.00008 0.00000 0.00314 0.00316 -2.65718 D45 -0.02556 0.00019 0.00000 0.01727 0.01727 -0.00830 D46 0.00952 0.00002 0.00000 0.00171 0.00172 0.01123 D47 -3.12556 0.00004 0.00000 0.00691 0.00692 -3.11864 D48 2.69202 0.00011 0.00000 0.00488 0.00488 2.69690 D49 -0.44306 0.00013 0.00000 0.01009 0.01009 -0.43297 D50 -1.94602 0.00013 0.00000 0.00945 0.00945 -1.93657 D51 1.74429 -0.00002 0.00000 0.00901 0.00901 1.75330 D52 0.00056 0.00005 0.00000 -0.00571 -0.00569 -0.00514 D53 3.13131 0.00002 0.00000 -0.00640 -0.00639 3.12492 D54 -2.67089 -0.00008 0.00000 -0.01683 -0.01685 -2.68774 D55 0.45986 -0.00011 0.00000 -0.01753 -0.01755 0.44232 D56 0.00542 -0.00004 0.00000 0.00677 0.00676 0.01219 D57 -3.12761 0.00000 0.00000 0.00735 0.00734 -3.12027 D58 -0.00915 0.00001 0.00000 -0.00529 -0.00529 -0.01444 D59 3.12728 0.00000 0.00000 -0.00940 -0.00939 3.11789 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.095881 0.001800 NO RMS Displacement 0.025476 0.001200 NO Predicted change in Energy=-1.292889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978161 0.665057 -1.129158 2 6 0 1.381155 -0.514695 -0.498369 3 6 0 0.417389 -1.263199 0.174053 4 6 0 -0.707092 -0.571190 0.865911 5 6 0 -1.155831 0.706633 0.168757 6 6 0 -0.364345 1.028339 -1.052789 7 1 0 1.667533 1.201070 -1.799163 8 1 0 2.390402 -0.919467 -0.668228 9 1 0 0.658135 -2.278500 0.529488 10 1 0 -1.577821 -1.269556 0.982711 11 1 0 -0.357871 -0.319576 1.906567 12 1 0 -1.046766 1.572001 0.880978 13 1 0 -2.247018 0.640331 -0.086007 14 1 0 -0.750103 1.847786 -1.681202 15 6 0 -0.742412 -1.816211 -1.563345 16 6 0 -1.137822 -0.628421 -2.208869 17 6 0 -0.306793 -0.503845 -3.438342 18 8 0 0.572690 -1.603652 -3.510936 19 6 0 0.329417 -2.428525 -2.396252 20 8 0 0.998115 -3.447022 -2.324117 21 8 0 -0.239333 0.302707 -4.351987 22 1 0 -1.367208 -2.435967 -0.915554 23 1 0 -2.126104 -0.164642 -2.158118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397181 0.000000 3 C 2.393950 1.393288 0.000000 4 C 2.889409 2.495040 1.490639 0.000000 5 C 2.498046 2.893613 2.520970 1.523227 0.000000 6 C 1.392885 2.394808 2.714295 2.521384 1.490677 7 H 1.100659 2.172079 3.395448 3.985270 3.476861 8 H 2.172003 1.100578 2.172641 3.474098 3.990052 9 H 3.393825 2.165700 1.102328 2.211771 3.511640 10 H 3.838719 3.393958 2.152866 1.122286 2.178513 11 H 3.459784 2.974221 2.119683 1.126157 2.170214 12 H 2.993915 3.485928 3.268311 2.169994 1.126062 13 H 3.389772 3.829852 3.284833 2.178371 1.122493 14 H 2.165755 3.394506 3.805685 3.512987 2.211152 15 C 3.050505 2.708810 2.160905 2.729947 3.088015 16 C 2.704856 3.046964 2.915466 3.105330 2.726866 17 C 2.889597 3.390093 3.761710 4.323352 3.898370 18 O 3.314259 3.303786 3.703940 4.675533 4.676039 19 C 3.405385 2.893244 2.823507 3.894324 4.314447 20 O 4.282233 3.475430 3.368557 4.621085 5.301580 21 O 3.464133 4.259636 4.834086 5.311211 4.630362 22 H 3.893935 3.379175 2.397377 2.662097 3.331117 23 H 3.373961 3.895916 3.621493 3.365060 2.667376 6 7 8 9 10 6 C 0.000000 7 H 2.171507 0.000000 8 H 3.395654 2.509627 0.000000 9 H 3.805817 4.306844 2.506441 0.000000 10 H 3.300924 4.937119 4.312187 2.494569 0.000000 11 H 3.251876 4.488548 3.813455 2.601153 1.801180 12 H 2.121490 3.832515 4.519024 4.225706 2.892545 13 H 2.151668 4.309645 4.927232 4.163931 2.288591 14 H 1.102364 2.505418 4.306573 4.888406 4.183225 15 C 2.914629 3.868776 3.379335 2.560311 2.734801 16 C 2.163248 3.374154 3.860913 3.666991 3.284940 17 C 2.835801 3.080845 3.888590 4.452433 4.663425 18 O 3.721276 3.463425 3.442844 4.097285 4.992913 19 C 3.773077 3.914208 3.083988 2.947969 4.049464 20 O 4.847827 4.725299 3.327006 3.102272 4.723549 21 O 3.380367 3.310604 4.688208 5.594361 5.720364 22 H 3.609152 4.818553 4.059628 2.492981 2.237919 23 H 2.397655 4.047925 4.815429 4.409491 3.374353 11 12 13 14 15 11 H 0.000000 12 H 2.259308 0.000000 13 H 2.908720 1.801020 0.000000 14 H 4.209915 2.593999 2.498670 0.000000 15 C 3.798430 4.188953 3.237432 3.665900 0.000000 16 C 4.200062 3.794377 2.710459 2.561320 1.408509 17 C 5.348328 4.849044 4.038783 2.968878 2.329739 18 O 5.644832 5.656529 4.971554 4.124334 2.359615 19 C 4.840897 5.351479 4.625271 4.468053 1.489121 20 O 5.433074 6.296409 5.678598 5.612895 2.503548 21 O 6.290531 5.444904 4.726878 3.127499 3.538281 22 H 3.669092 4.403863 3.305423 4.395176 1.092749 23 H 4.435348 3.662923 2.226263 2.484088 2.235182 16 17 18 19 20 16 C 0.000000 17 C 1.489206 0.000000 18 O 2.360573 1.410083 0.000000 19 C 2.329867 2.279278 1.407876 0.000000 20 O 3.538364 3.406842 2.233279 1.220531 0.000000 21 O 2.503445 1.220584 2.236281 3.407052 4.438919 22 H 2.234391 3.349931 3.345438 2.251901 2.932752 23 H 1.092871 2.250316 3.344301 3.348351 4.534569 21 22 23 21 O 0.000000 22 H 4.536685 0.000000 23 H 2.931105 2.697926 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 0.850332 -0.711655 1.430281 2 6 0 0.841553 0.685453 1.441523 3 6 0 1.295018 1.355086 0.306970 4 6 0 2.402203 0.772231 -0.503230 5 6 0 2.401511 -0.750805 -0.527408 6 6 0 1.310462 -1.359084 0.286058 7 1 0 0.358191 -1.277510 2.235922 8 1 0 0.340122 1.231982 2.254632 9 1 0 1.139726 2.442152 0.210525 10 1 0 2.366333 1.171731 -1.551389 11 1 0 3.371330 1.132847 -0.057161 12 1 0 3.380392 -1.125677 -0.115975 13 1 0 2.341274 -1.116447 -1.586968 14 1 0 1.166252 -2.446033 0.172258 15 6 0 -0.276398 0.703940 -1.025762 16 6 0 -0.278675 -0.704565 -1.027673 17 6 0 -1.466990 -1.138942 -0.242206 18 8 0 -2.152134 0.002629 0.222262 19 6 0 -1.465973 1.140335 -0.243489 20 8 0 -1.950630 2.220396 0.053618 21 8 0 -1.950871 -2.218521 0.058117 22 1 0 0.149165 1.348426 -1.798830 23 1 0 0.138038 -1.349469 -1.805371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578246 0.8582183 0.6510492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6385710146 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514927730602E-01 A.U. after 14 cycles Convg = 0.8323D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138979 0.000207528 0.000014727 2 6 -0.000175929 -0.000118885 -0.000193026 3 6 0.000212684 0.000193689 0.000411033 4 6 -0.000057583 0.000108371 -0.000191416 5 6 0.000138214 -0.000120805 0.000051655 6 6 -0.000232545 -0.000148477 0.000061717 7 1 0.000062055 -0.000053428 0.000002460 8 1 0.000019405 0.000025641 -0.000002860 9 1 -0.000069324 -0.000075216 -0.000074034 10 1 0.000020301 -0.000040306 -0.000068216 11 1 -0.000067660 -0.000007213 0.000028942 12 1 0.000027923 -0.000004076 -0.000042703 13 1 0.000000164 0.000068502 0.000025992 14 1 0.000057825 0.000038662 0.000019173 15 6 0.000092849 0.000223138 0.000171178 16 6 0.000104320 -0.000014346 0.000036507 17 6 0.000246717 -0.000393641 -0.000135912 18 8 -0.000506707 0.001220224 -0.000769106 19 6 -0.000204983 -0.000240731 0.000316910 20 8 0.000195381 -0.000331975 0.000271894 21 8 0.000156816 -0.000292442 0.000212700 22 1 -0.000097852 -0.000203443 -0.000115178 23 1 -0.000061050 -0.000040772 -0.000032435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220224 RMS 0.000238779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000825296 RMS 0.000136552 Search for a saddle point. Step number 78 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 Eigenvalues --- -0.57365 0.00063 0.00812 0.01022 0.01226 Eigenvalues --- 0.01376 0.01467 0.01798 0.02317 0.02881 Eigenvalues --- 0.03418 0.03505 0.04233 0.04466 0.04976 Eigenvalues --- 0.05535 0.05815 0.06276 0.06491 0.07291 Eigenvalues --- 0.07918 0.08730 0.09431 0.09544 0.09809 Eigenvalues --- 0.10202 0.10704 0.11624 0.12488 0.13180 Eigenvalues --- 0.14207 0.16674 0.19952 0.21354 0.23841 Eigenvalues --- 0.24467 0.26563 0.28706 0.29797 0.30908 Eigenvalues --- 0.32167 0.32799 0.32959 0.33533 0.34830 Eigenvalues --- 0.35310 0.35715 0.36320 0.36630 0.38406 Eigenvalues --- 0.38836 0.40306 0.42821 0.46516 0.50221 Eigenvalues --- 0.56268 0.72742 0.75684 0.89237 1.19401 Eigenvalues --- 1.21419 1.23840 1.762971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.60542 0.27726 -0.26270 -0.21082 -0.18536 R1 A29 D21 D24 A30 1 0.17918 0.15862 -0.13481 0.12443 -0.12295 RFO step: Lambda0=1.028434929D-07 Lambda=-4.80563083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02603725 RMS(Int)= 0.00032261 Iteration 2 RMS(Cart)= 0.00048035 RMS(Int)= 0.00006290 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64029 -0.00002 0.00000 0.00031 0.00038 2.64067 R2 2.63217 0.00006 0.00000 0.00063 0.00067 2.63284 R3 2.07994 0.00001 0.00000 -0.00020 -0.00020 2.07975 R4 2.63293 0.00000 0.00000 -0.00040 -0.00038 2.63256 R5 2.07979 0.00001 0.00000 0.00018 0.00018 2.07997 R6 2.81690 -0.00006 0.00000 0.00005 0.00001 2.81691 R7 2.08310 0.00003 0.00000 0.00044 0.00044 2.08354 R8 4.53039 0.00011 0.00000 -0.00572 -0.00572 4.52467 R9 2.87848 -0.00011 0.00000 -0.00123 -0.00130 2.87719 R10 2.12081 0.00000 0.00000 0.00064 0.00064 2.12145 R11 2.12813 0.00000 0.00000 -0.00031 -0.00031 2.12782 R12 2.81697 -0.00007 0.00000 -0.00094 -0.00096 2.81601 R13 2.12795 -0.00003 0.00000 0.00027 0.00027 2.12822 R14 2.12120 -0.00001 0.00000 -0.00002 -0.00002 2.12118 R15 2.08317 0.00000 0.00000 -0.00012 -0.00012 2.08305 R16 2.66170 -0.00005 0.00000 -0.00049 -0.00049 2.66121 R17 2.81403 -0.00002 0.00000 0.00047 0.00047 2.81450 R18 2.06500 0.00004 0.00000 0.00102 0.00102 2.06602 R19 2.81419 0.00002 0.00000 -0.00014 -0.00014 2.81405 R20 2.06523 0.00004 0.00000 -0.00022 -0.00022 2.06501 R21 2.66467 -0.00078 0.00000 -0.00601 -0.00601 2.65867 R22 2.30657 -0.00034 0.00000 -0.00006 -0.00006 2.30651 R23 2.66050 0.00083 0.00000 0.00658 0.00658 2.66708 R24 2.30647 0.00040 0.00000 0.00022 0.00022 2.30669 A1 2.06403 -0.00010 0.00000 -0.00242 -0.00249 2.06153 A2 2.10062 -0.00003 0.00000 -0.00073 -0.00069 2.09993 A3 2.10602 0.00013 0.00000 0.00320 0.00323 2.10925 A4 2.06234 0.00009 0.00000 0.00157 0.00149 2.06383 A5 2.10060 -0.00007 0.00000 -0.00163 -0.00158 2.09902 A6 2.10740 -0.00001 0.00000 -0.00015 -0.00011 2.10729 A7 2.09025 -0.00002 0.00000 0.00521 0.00507 2.09532 A8 2.09365 0.00001 0.00000 -0.00179 -0.00174 2.09191 A9 2.16321 0.00006 0.00000 -0.00177 -0.00179 2.16142 A10 2.02938 0.00004 0.00000 -0.00180 -0.00172 2.02766 A11 1.44698 -0.00002 0.00000 0.00294 0.00298 1.44997 A12 1.42888 -0.00009 0.00000 -0.00605 -0.00607 1.42281 A13 1.98150 0.00000 0.00000 0.00043 0.00007 1.98157 A14 1.92271 -0.00004 0.00000 -0.00324 -0.00313 1.91958 A15 1.87412 0.00004 0.00000 0.00360 0.00370 1.87782 A16 1.91887 0.00005 0.00000 0.00015 0.00026 1.91913 A17 1.90377 -0.00005 0.00000 0.00043 0.00053 1.90430 A18 1.85819 0.00000 0.00000 -0.00137 -0.00142 1.85677 A19 1.98196 0.00005 0.00000 0.00010 -0.00025 1.98171 A20 1.90357 -0.00001 0.00000 0.00014 0.00023 1.90380 A21 1.91847 0.00003 0.00000 0.00164 0.00174 1.92021 A22 1.87656 -0.00003 0.00000 -0.00251 -0.00241 1.87415 A23 1.92081 -0.00004 0.00000 0.00083 0.00094 1.92175 A24 1.85782 -0.00001 0.00000 -0.00033 -0.00038 1.85744 A25 2.09485 0.00002 0.00000 -0.00493 -0.00511 2.08974 A26 2.09428 -0.00006 0.00000 0.00008 0.00015 2.09443 A27 2.02836 0.00003 0.00000 0.00252 0.00260 2.03096 A28 1.86761 -0.00002 0.00000 -0.00006 -0.00006 1.86755 A29 2.20118 -0.00008 0.00000 0.00255 0.00254 2.20372 A30 2.10587 0.00005 0.00000 -0.00439 -0.00439 2.10148 A31 1.86738 0.00005 0.00000 0.00029 0.00029 1.86767 A32 2.20241 -0.00003 0.00000 0.00050 0.00049 2.20290 A33 2.10304 -0.00004 0.00000 0.00116 0.00116 2.10420 A34 1.90214 0.00018 0.00000 0.00172 0.00172 1.90385 A35 2.35195 0.00012 0.00000 0.00031 0.00031 2.35226 A36 2.02905 -0.00030 0.00000 -0.00201 -0.00201 2.02704 A37 1.88435 -0.00001 0.00000 -0.00016 -0.00017 1.88418 A38 1.90319 -0.00020 0.00000 -0.00175 -0.00175 1.90144 A39 2.35240 -0.00016 0.00000 -0.00153 -0.00153 2.35086 A40 2.02755 0.00035 0.00000 0.00328 0.00328 2.03083 A41 1.12228 0.00035 0.00000 0.00200 0.00200 1.12428 D1 -0.00094 -0.00005 0.00000 0.00758 0.00757 0.00663 D2 2.97049 0.00001 0.00000 0.00621 0.00623 2.97671 D3 -2.97430 -0.00004 0.00000 0.00695 0.00691 -2.96740 D4 -0.00288 0.00002 0.00000 0.00557 0.00556 0.00268 D5 0.58458 0.00000 0.00000 0.00848 0.00841 0.59299 D6 -2.95271 -0.00002 0.00000 0.00232 0.00227 -2.95043 D7 -2.72578 -0.00002 0.00000 0.00872 0.00868 -2.71710 D8 0.02012 -0.00004 0.00000 0.00256 0.00255 0.02267 D9 -0.59374 0.00009 0.00000 0.00656 0.00662 -0.58712 D10 2.95522 0.00000 0.00000 0.00245 0.00250 2.95772 D11 1.19211 0.00008 0.00000 0.01364 0.01365 1.20576 D12 2.71872 0.00003 0.00000 0.00809 0.00812 2.72683 D13 -0.01551 -0.00006 0.00000 0.00398 0.00400 -0.01151 D14 -1.77862 0.00002 0.00000 0.01517 0.01515 -1.76347 D15 0.57948 -0.00007 0.00000 -0.03781 -0.03781 0.54167 D16 2.74010 -0.00003 0.00000 -0.03979 -0.03982 2.70028 D17 -1.52632 -0.00003 0.00000 -0.04111 -0.04109 -1.56741 D18 -2.95495 0.00001 0.00000 -0.03393 -0.03392 -2.98887 D19 -0.79433 0.00004 0.00000 -0.03591 -0.03593 -0.83026 D20 1.22243 0.00004 0.00000 -0.03723 -0.03720 1.18523 D21 -1.60638 -0.00012 0.00000 -0.03883 -0.03884 -1.64522 D22 0.55424 -0.00008 0.00000 -0.04081 -0.04084 0.51340 D23 2.57100 -0.00008 0.00000 -0.04213 -0.04211 2.52889 D24 -0.09511 -0.00007 0.00000 -0.02907 -0.02899 -0.12411 D25 2.02163 -0.00010 0.00000 -0.02102 -0.02109 2.00054 D26 -2.20327 -0.00003 0.00000 -0.02224 -0.02224 -2.22551 D27 -0.02030 0.00001 0.00000 0.05069 0.05069 0.03039 D28 -2.11257 0.00002 0.00000 0.05372 0.05375 -2.05882 D29 2.13994 0.00002 0.00000 0.05311 0.05308 2.19302 D30 -2.18301 0.00002 0.00000 0.05451 0.05454 -2.12847 D31 2.00791 0.00003 0.00000 0.05754 0.05760 2.06551 D32 -0.02277 0.00003 0.00000 0.05694 0.05694 0.03416 D33 2.06870 0.00002 0.00000 0.05583 0.05580 2.12450 D34 -0.02356 0.00003 0.00000 0.05886 0.05886 0.03530 D35 -2.05424 0.00003 0.00000 0.05825 0.05820 -1.99605 D36 -0.54748 -0.00001 0.00000 -0.03986 -0.03986 -0.58734 D37 2.97538 0.00003 0.00000 -0.03347 -0.03348 2.94191 D38 1.56005 -0.00001 0.00000 -0.04137 -0.04139 1.51866 D39 -1.20027 0.00003 0.00000 -0.03498 -0.03502 -1.23528 D40 -2.70645 -0.00005 0.00000 -0.04273 -0.04269 -2.74914 D41 0.81642 -0.00001 0.00000 -0.03633 -0.03631 0.78011 D42 -0.00360 0.00001 0.00000 0.00504 0.00504 0.00145 D43 2.64529 -0.00004 0.00000 0.00939 0.00939 2.65468 D44 -2.65718 0.00009 0.00000 0.01044 0.01045 -2.64673 D45 -0.00830 0.00004 0.00000 0.01479 0.01480 0.00650 D46 0.01123 -0.00002 0.00000 -0.00507 -0.00506 0.00617 D47 -3.11864 -0.00003 0.00000 -0.00484 -0.00485 -3.12348 D48 2.69690 -0.00014 0.00000 -0.00787 -0.00786 2.68905 D49 -0.43297 -0.00014 0.00000 -0.00765 -0.00764 -0.44061 D50 -1.93657 -0.00013 0.00000 0.00707 0.00706 -1.92950 D51 1.75330 -0.00002 0.00000 0.01170 0.01170 1.76500 D52 -0.00514 0.00000 0.00000 -0.00351 -0.00351 -0.00865 D53 3.12492 0.00002 0.00000 -0.00212 -0.00212 3.12280 D54 -2.68774 0.00005 0.00000 -0.00735 -0.00735 -2.69509 D55 0.44232 0.00006 0.00000 -0.00596 -0.00596 0.43635 D56 0.01219 -0.00002 0.00000 0.00032 0.00032 0.01250 D57 -3.12027 -0.00003 0.00000 -0.00079 -0.00079 -3.12107 D58 -0.01444 0.00002 0.00000 0.00285 0.00285 -0.01159 D59 3.11789 0.00002 0.00000 0.00264 0.00265 3.12053 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.101577 0.001800 NO RMS Displacement 0.026044 0.001200 NO Predicted change in Energy=-2.516413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983118 0.659146 -1.132585 2 6 0 1.381209 -0.515220 -0.488327 3 6 0 0.413579 -1.259767 0.182522 4 6 0 -0.724787 -0.571264 0.854916 5 6 0 -1.143133 0.722457 0.169786 6 6 0 -0.359461 1.024513 -1.061156 7 1 0 1.676263 1.185719 -1.806005 8 1 0 2.392064 -0.920326 -0.648153 9 1 0 0.655768 -2.270838 0.549568 10 1 0 -1.603110 -1.266364 0.930222 11 1 0 -0.408589 -0.343370 1.911297 12 1 0 -0.994116 1.581449 0.882716 13 1 0 -2.239738 0.694083 -0.068151 14 1 0 -0.744467 1.836391 -1.699664 15 6 0 -0.729023 -1.827777 -1.560809 16 6 0 -1.144075 -0.642095 -2.197254 17 6 0 -0.328076 -0.503552 -3.435184 18 8 0 0.564530 -1.587617 -3.521435 19 6 0 0.345325 -2.421671 -2.404191 20 8 0 1.029838 -3.430166 -2.338153 21 8 0 -0.280434 0.306133 -4.347264 22 1 0 -1.340932 -2.463601 -0.915382 23 1 0 -2.135274 -0.186808 -2.131286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397383 0.000000 3 C 2.395017 1.393088 0.000000 4 C 2.894997 2.498532 1.490647 0.000000 5 C 2.494218 2.887431 2.520462 1.522541 0.000000 6 C 1.393239 2.393500 2.713349 2.520178 1.490167 7 H 1.100556 2.171757 3.395440 3.991557 3.473810 8 H 2.171297 1.100674 2.172474 3.477904 3.983137 9 H 3.394349 2.164644 1.102562 2.210819 3.512847 10 H 3.827706 3.388607 2.150844 1.122625 2.178360 11 H 3.493867 2.998517 2.122359 1.125992 2.169886 12 H 2.970107 3.452238 3.247212 2.169674 1.126207 13 H 3.394266 3.840601 3.304612 2.179044 1.122480 14 H 2.166111 3.393510 3.803930 3.510422 2.212380 15 C 3.049523 2.706677 2.160411 2.722971 3.109685 16 C 2.711402 3.051817 2.910522 3.081650 2.732194 17 C 2.893624 3.406722 3.769577 4.308935 3.893999 18 O 3.306020 3.319148 3.721500 4.674159 4.677357 19 C 3.393405 2.894502 2.836505 3.897554 4.327402 20 O 4.263573 3.470191 3.382929 4.631169 5.315623 21 O 3.472081 4.281013 4.842794 5.294332 4.617501 22 H 3.898709 3.374702 2.394351 2.663556 3.371599 23 H 3.381925 3.895230 3.605773 3.324858 2.665715 6 7 8 9 10 6 C 0.000000 7 H 2.173697 0.000000 8 H 3.394681 2.507672 0.000000 9 H 3.805846 4.305569 2.504624 0.000000 10 H 3.280300 4.924829 4.309573 2.501278 0.000000 11 H 3.272460 4.528030 3.837619 2.588879 1.800363 12 H 2.119340 3.810084 4.479805 4.203953 2.912589 13 H 2.151903 4.312413 4.939262 4.190023 2.290284 14 H 1.102301 2.508907 4.306157 4.887640 4.157001 15 C 2.919211 3.863506 3.376032 2.562741 2.698971 16 C 2.164238 3.383532 3.870582 3.665688 3.222038 17 C 2.823470 3.086298 3.916683 4.468724 4.611330 18 O 3.705396 3.445293 3.470001 4.128944 4.961765 19 C 3.765190 3.891335 3.086559 2.973856 4.031060 20 O 4.837876 4.691209 3.318291 3.134151 4.721941 21 O 3.364643 3.325707 4.725449 5.612149 5.663398 22 H 3.626497 4.818113 4.048254 2.483958 2.215483 23 H 2.401248 4.064167 4.820220 4.395461 3.289600 11 12 13 14 15 11 H 0.000000 12 H 2.259591 0.000000 13 H 2.889227 1.800872 0.000000 14 H 4.231219 2.606914 2.490489 0.000000 15 C 3.789679 4.202846 3.296978 3.666830 0.000000 16 C 4.184540 3.801691 2.742067 2.559331 1.408251 17 C 5.349486 4.840981 4.052862 2.942915 2.329723 18 O 5.657711 5.645255 4.999525 4.093428 2.361146 19 C 4.848831 5.350031 4.674137 4.451415 1.489372 20 O 5.445660 6.291794 5.731708 5.593966 2.503100 21 O 6.293478 5.430328 4.722307 3.093025 3.538239 22 H 3.654417 4.440256 3.390667 4.411439 1.093289 23 H 4.398685 3.676028 2.245753 2.492785 2.235121 16 17 18 19 20 16 C 0.000000 17 C 1.489133 0.000000 18 O 2.359406 1.406905 0.000000 19 C 2.329812 2.279385 1.411357 0.000000 20 O 3.538233 3.407709 2.238672 1.220648 0.000000 21 O 2.503508 1.220553 2.232095 3.407055 4.439963 22 H 2.236030 3.349189 3.345092 2.249838 2.929006 23 H 1.092755 2.250876 3.344208 3.349995 4.536530 21 22 23 21 O 0.000000 22 H 4.535845 0.000000 23 H 2.931549 2.700590 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 -0.844390 0.685800 1.441798 2 6 0 -0.851867 -0.711530 1.432141 3 6 0 -1.305902 -1.360556 0.286143 4 6 0 -2.395623 -0.756132 -0.531908 5 6 0 -2.405693 0.766075 -0.501655 6 6 0 -1.299559 1.352709 0.306383 7 1 0 -0.344764 1.233071 2.255488 8 1 0 -0.360041 -1.274506 2.240007 9 1 0 -1.163266 -2.448546 0.178551 10 1 0 -2.325037 -1.117861 -1.592312 11 1 0 -3.375237 -1.139278 -0.130146 12 1 0 -3.375477 1.118916 -0.050697 13 1 0 -2.376208 1.171422 -1.547976 14 1 0 -1.142075 2.438977 0.204952 15 6 0 0.281771 -0.708056 -1.025694 16 6 0 0.274528 0.700174 -1.027922 17 6 0 1.461526 1.143142 -0.245404 18 8 0 2.153199 0.010594 0.221828 19 6 0 1.472350 -1.136210 -0.239925 20 8 0 1.959895 -2.213939 0.061379 21 8 0 1.939816 2.225970 0.052041 22 1 0 -0.132526 -1.358105 -1.800984 23 1 0 -0.151499 1.342419 -1.802608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572944 0.8581274 0.6510897 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6157197750 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514750368843E-01 A.U. after 19 cycles Convg = 0.5190D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210011 -0.000267942 0.000117714 2 6 -0.000020356 0.000029216 -0.000316127 3 6 0.000490140 0.000011158 0.000492854 4 6 -0.000053997 -0.000221998 0.000088001 5 6 -0.000438122 0.000187156 -0.000080925 6 6 0.000328147 0.000168405 -0.000249454 7 1 -0.000103295 0.000032476 -0.000050979 8 1 -0.000006165 -0.000030992 0.000107334 9 1 -0.000165646 -0.000033902 -0.000168708 10 1 -0.000045112 0.000074946 0.000112669 11 1 0.000124668 0.000051247 -0.000054537 12 1 -0.000039388 0.000033807 0.000029540 13 1 0.000082150 -0.000169231 0.000004470 14 1 0.000007687 0.000078600 0.000074308 15 6 0.000056997 -0.000140489 0.000141521 16 6 0.000107330 0.000263511 -0.000008345 17 6 -0.000617984 0.000584715 0.000168825 18 8 0.000820557 -0.002752807 0.001485129 19 6 0.000238535 0.000485119 -0.000890470 20 8 -0.000228828 0.000926419 -0.000460723 21 8 -0.000201504 0.000643860 -0.000323418 22 1 -0.000064202 0.000088191 -0.000285708 23 1 -0.000061602 -0.000041466 0.000067028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752807 RMS 0.000475282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001882719 RMS 0.000277907 Search for a saddle point. Step number 79 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 28 31 32 33 34 35 36 37 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 Eigenvalues --- -0.57400 0.00129 0.00819 0.00998 0.01207 Eigenvalues --- 0.01303 0.01457 0.01784 0.02290 0.02873 Eigenvalues --- 0.03315 0.03485 0.04240 0.04460 0.04970 Eigenvalues --- 0.05526 0.05798 0.06241 0.06488 0.07344 Eigenvalues --- 0.07927 0.08766 0.09421 0.09539 0.09808 Eigenvalues --- 0.10131 0.10736 0.11625 0.12481 0.13170 Eigenvalues --- 0.14199 0.16688 0.19889 0.21357 0.24025 Eigenvalues --- 0.24498 0.26578 0.28664 0.30382 0.30956 Eigenvalues --- 0.32167 0.32803 0.32953 0.33544 0.34831 Eigenvalues --- 0.35314 0.35708 0.36318 0.36640 0.38419 Eigenvalues --- 0.38855 0.40323 0.42813 0.46525 0.50150 Eigenvalues --- 0.56249 0.72689 0.75626 0.89122 1.19390 Eigenvalues --- 1.21502 1.23843 1.745691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R4 1 0.60821 0.27422 -0.26276 -0.21070 -0.18555 R1 A29 D21 D24 A30 1 0.17937 0.15933 -0.13375 0.12353 -0.12233 RFO step: Lambda0=7.625117393D-08 Lambda=-5.87313322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01544076 RMS(Int)= 0.00012157 Iteration 2 RMS(Cart)= 0.00017557 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64067 0.00003 0.00000 -0.00035 -0.00032 2.64035 R2 2.63284 -0.00010 0.00000 -0.00017 -0.00016 2.63268 R3 2.07975 -0.00002 0.00000 0.00012 0.00012 2.07987 R4 2.63256 -0.00003 0.00000 0.00002 0.00003 2.63258 R5 2.07997 -0.00001 0.00000 -0.00009 -0.00009 2.07989 R6 2.81691 0.00014 0.00000 -0.00027 -0.00028 2.81663 R7 2.08354 -0.00006 0.00000 -0.00033 -0.00033 2.08321 R8 4.52467 -0.00002 0.00000 0.00972 0.00972 4.53438 R9 2.87719 0.00020 0.00000 0.00083 0.00080 2.87799 R10 2.12145 0.00000 0.00000 -0.00038 -0.00038 2.12108 R11 2.12782 -0.00001 0.00000 0.00021 0.00021 2.12802 R12 2.81601 0.00018 0.00000 0.00068 0.00067 2.81668 R13 2.12822 0.00004 0.00000 -0.00020 -0.00020 2.12803 R14 2.12118 -0.00008 0.00000 -0.00013 -0.00013 2.12105 R15 2.08305 0.00001 0.00000 0.00014 0.00014 2.08319 R16 2.66121 0.00007 0.00000 0.00050 0.00050 2.66171 R17 2.81450 0.00005 0.00000 -0.00035 -0.00035 2.81416 R18 2.06602 -0.00006 0.00000 -0.00071 -0.00071 2.06530 R19 2.81405 -0.00003 0.00000 0.00024 0.00024 2.81429 R20 2.06501 0.00004 0.00000 0.00030 0.00030 2.06531 R21 2.65867 0.00152 0.00000 0.00364 0.00364 2.66230 R22 2.30651 0.00066 0.00000 0.00002 0.00002 2.30653 R23 2.66708 -0.00188 0.00000 -0.00420 -0.00420 2.66288 R24 2.30669 -0.00092 0.00000 -0.00012 -0.00012 2.30657 A1 2.06153 0.00019 0.00000 0.00159 0.00156 2.06309 A2 2.09993 0.00002 0.00000 0.00038 0.00040 2.10033 A3 2.10925 -0.00021 0.00000 -0.00211 -0.00209 2.10716 A4 2.06383 -0.00009 0.00000 -0.00057 -0.00060 2.06323 A5 2.09902 0.00013 0.00000 0.00089 0.00090 2.09992 A6 2.10729 -0.00004 0.00000 -0.00001 0.00001 2.10730 A7 2.09532 0.00002 0.00000 -0.00223 -0.00228 2.09304 A8 2.09191 0.00008 0.00000 0.00186 0.00188 2.09379 A9 2.16142 -0.00029 0.00000 -0.00216 -0.00216 2.15926 A10 2.02766 -0.00005 0.00000 0.00159 0.00162 2.02928 A11 1.44997 0.00009 0.00000 -0.00150 -0.00149 1.44848 A12 1.42281 0.00006 0.00000 0.00128 0.00128 1.42408 A13 1.98157 0.00005 0.00000 0.00040 0.00028 1.98185 A14 1.91958 0.00009 0.00000 0.00159 0.00163 1.92121 A15 1.87782 -0.00009 0.00000 -0.00232 -0.00228 1.87553 A16 1.91913 -0.00012 0.00000 -0.00024 -0.00020 1.91893 A17 1.90430 0.00006 0.00000 -0.00048 -0.00044 1.90386 A18 1.85677 0.00002 0.00000 0.00103 0.00101 1.85778 A19 1.98171 -0.00010 0.00000 0.00041 0.00028 1.98200 A20 1.90380 0.00001 0.00000 -0.00009 -0.00005 1.90375 A21 1.92021 -0.00004 0.00000 -0.00127 -0.00124 1.91897 A22 1.87415 0.00004 0.00000 0.00133 0.00137 1.87552 A23 1.92175 0.00009 0.00000 -0.00058 -0.00053 1.92122 A24 1.85744 0.00002 0.00000 0.00026 0.00024 1.85768 A25 2.08974 -0.00002 0.00000 0.00331 0.00324 2.09299 A26 2.09443 0.00006 0.00000 -0.00073 -0.00070 2.09373 A27 2.03096 -0.00004 0.00000 -0.00200 -0.00196 2.02901 A28 1.86755 0.00003 0.00000 -0.00001 -0.00001 1.86753 A29 2.20372 0.00008 0.00000 -0.00208 -0.00208 2.20163 A30 2.10148 -0.00009 0.00000 0.00200 0.00199 2.10348 A31 1.86767 -0.00016 0.00000 -0.00023 -0.00023 1.86743 A32 2.20290 -0.00001 0.00000 -0.00108 -0.00109 2.20182 A33 2.10420 0.00014 0.00000 -0.00100 -0.00100 2.10320 A34 1.90385 -0.00033 0.00000 -0.00107 -0.00107 1.90279 A35 2.35226 -0.00024 0.00000 -0.00022 -0.00022 2.35204 A36 2.02704 0.00057 0.00000 0.00128 0.00128 2.02832 A37 1.88418 0.00001 0.00000 0.00016 0.00016 1.88435 A38 1.90144 0.00045 0.00000 0.00119 0.00119 1.90263 A39 2.35086 0.00038 0.00000 0.00109 0.00109 2.35196 A40 2.03083 -0.00083 0.00000 -0.00227 -0.00227 2.02856 A41 1.12428 -0.00037 0.00000 -0.00224 -0.00224 1.12204 D1 0.00663 0.00000 0.00000 -0.00710 -0.00710 -0.00047 D2 2.97671 -0.00001 0.00000 -0.00510 -0.00509 2.97162 D3 -2.96740 0.00002 0.00000 -0.00597 -0.00598 -2.97338 D4 0.00268 0.00001 0.00000 -0.00397 -0.00397 -0.00129 D5 0.59299 -0.00003 0.00000 -0.00459 -0.00462 0.58837 D6 -2.95043 -0.00002 0.00000 -0.00339 -0.00341 -2.95384 D7 -2.71710 -0.00003 0.00000 -0.00548 -0.00549 -2.72260 D8 0.02267 -0.00001 0.00000 -0.00428 -0.00429 0.01838 D9 -0.58712 0.00005 0.00000 -0.00082 -0.00080 -0.58792 D10 2.95772 -0.00010 0.00000 -0.00464 -0.00463 2.95309 D11 1.20576 -0.00003 0.00000 -0.00637 -0.00636 1.19940 D12 2.72683 0.00003 0.00000 -0.00292 -0.00291 2.72392 D13 -0.01151 -0.00011 0.00000 -0.00675 -0.00674 -0.01825 D14 -1.76347 -0.00004 0.00000 -0.00847 -0.00847 -1.77195 D15 0.54167 -0.00004 0.00000 0.02112 0.02112 0.56279 D16 2.70028 -0.00010 0.00000 0.02232 0.02231 2.72259 D17 -1.56741 -0.00008 0.00000 0.02309 0.02309 -1.54432 D18 -2.98887 0.00012 0.00000 0.02491 0.02491 -2.96396 D19 -0.83026 0.00006 0.00000 0.02611 0.02610 -0.80416 D20 1.18523 0.00008 0.00000 0.02687 0.02689 1.21212 D21 -1.64522 0.00024 0.00000 0.02519 0.02519 -1.62003 D22 0.51340 0.00019 0.00000 0.02639 0.02638 0.53977 D23 2.52889 0.00020 0.00000 0.02715 0.02716 2.55605 D24 -0.12411 0.00007 0.00000 0.01544 0.01546 -0.10865 D25 2.00054 0.00008 0.00000 0.01104 0.01101 2.01156 D26 -2.22551 0.00000 0.00000 0.01276 0.01276 -2.21275 D27 0.03039 0.00001 0.00000 -0.03080 -0.03080 -0.00041 D28 -2.05882 0.00002 0.00000 -0.03269 -0.03268 -2.09150 D29 2.19302 0.00002 0.00000 -0.03223 -0.03224 2.16078 D30 -2.12847 -0.00005 0.00000 -0.03299 -0.03298 -2.16145 D31 2.06551 -0.00004 0.00000 -0.03489 -0.03487 2.03064 D32 0.03416 -0.00005 0.00000 -0.03443 -0.03443 -0.00026 D33 2.12450 -0.00003 0.00000 -0.03382 -0.03383 2.09067 D34 0.03530 -0.00002 0.00000 -0.03571 -0.03571 -0.00042 D35 -1.99605 -0.00003 0.00000 -0.03525 -0.03527 -2.03132 D36 -0.58734 0.00008 0.00000 0.02499 0.02500 -0.56234 D37 2.94191 0.00004 0.00000 0.02361 0.02361 2.96551 D38 1.51866 0.00005 0.00000 0.02606 0.02605 1.54471 D39 -1.23528 0.00001 0.00000 0.02468 0.02467 -1.21062 D40 -2.74914 0.00014 0.00000 0.02681 0.02682 -2.72231 D41 0.78011 0.00011 0.00000 0.02543 0.02544 0.80555 D42 0.00145 0.00005 0.00000 -0.00102 -0.00103 0.00042 D43 2.65468 0.00003 0.00000 -0.00609 -0.00609 2.64859 D44 -2.64673 0.00005 0.00000 -0.00152 -0.00152 -2.64825 D45 0.00650 0.00002 0.00000 -0.00659 -0.00659 -0.00008 D46 0.00617 -0.00006 0.00000 -0.00089 -0.00089 0.00528 D47 -3.12348 -0.00006 0.00000 -0.00302 -0.00302 -3.12650 D48 2.68905 0.00000 0.00000 -0.00177 -0.00177 2.68728 D49 -0.44061 0.00000 0.00000 -0.00389 -0.00389 -0.44450 D50 -1.92950 0.00015 0.00000 -0.00577 -0.00577 -1.93527 D51 1.76500 0.00011 0.00000 -0.00561 -0.00561 1.75939 D52 -0.00865 -0.00002 0.00000 0.00266 0.00265 -0.00599 D53 3.12280 -0.00001 0.00000 0.00236 0.00236 3.12516 D54 -2.69509 0.00005 0.00000 0.00742 0.00742 -2.68768 D55 0.43635 0.00006 0.00000 0.00712 0.00712 0.44348 D56 0.01250 -0.00001 0.00000 -0.00321 -0.00321 0.00930 D57 -3.12107 -0.00002 0.00000 -0.00296 -0.00297 -3.12403 D58 -0.01159 0.00004 0.00000 0.00255 0.00255 -0.00903 D59 3.12053 0.00006 0.00000 0.00426 0.00426 3.12479 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.063763 0.001800 NO RMS Displacement 0.015454 0.001200 NO Predicted change in Energy=-2.994460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980883 0.661252 -1.130371 2 6 0 1.381377 -0.516383 -0.493990 3 6 0 0.416521 -1.261721 0.179999 4 6 0 -0.714087 -0.570666 0.862461 5 6 0 -1.150938 0.712613 0.168355 6 6 0 -0.361738 1.025701 -1.056713 7 1 0 1.671976 1.192994 -1.801936 8 1 0 2.390872 -0.922128 -0.660340 9 1 0 0.655592 -2.276554 0.538075 10 1 0 -1.587732 -1.268154 0.962927 11 1 0 -0.378630 -0.327085 1.909477 12 1 0 -1.027062 1.576498 0.880018 13 1 0 -2.244176 0.660341 -0.080466 14 1 0 -0.745640 1.843606 -1.688283 15 6 0 -0.736482 -1.820213 -1.562191 16 6 0 -1.140240 -0.632920 -2.203459 17 6 0 -0.317139 -0.503256 -3.437794 18 8 0 0.566366 -1.597718 -3.517615 19 6 0 0.336566 -2.424227 -2.399698 20 8 0 1.015658 -3.435927 -2.328127 21 8 0 -0.258054 0.305023 -4.350466 22 1 0 -1.357064 -2.447891 -0.917709 23 1 0 -2.130351 -0.173731 -2.146126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397212 0.000000 3 C 2.394452 1.393103 0.000000 4 C 2.891699 2.496773 1.490498 0.000000 5 C 2.496796 2.891669 2.520923 1.522966 0.000000 6 C 1.393155 2.394396 2.714304 2.521064 1.490521 7 H 1.100617 2.171898 3.395565 3.987832 3.475868 8 H 2.171656 1.100628 2.172454 3.476093 3.987923 9 H 3.394147 2.165670 1.102389 2.211629 3.512174 10 H 3.834356 3.391662 2.151754 1.122425 2.178433 11 H 3.473581 2.984980 2.120589 1.126102 2.170009 12 H 2.985161 3.473993 3.260283 2.169925 1.126103 13 H 3.391652 3.834099 3.292639 2.178454 1.122414 14 H 2.165666 3.394125 3.805805 3.512264 2.211451 15 C 3.048521 2.706724 2.162535 2.727784 3.095443 16 C 2.706577 3.048675 2.915437 3.096021 2.726917 17 C 2.892255 3.398693 3.768549 4.319063 3.895879 18 O 3.312658 3.312980 3.715871 4.677548 4.676872 19 C 3.398016 2.891923 2.830663 3.896311 4.318255 20 O 4.268806 3.467210 3.372957 4.624023 5.304427 21 O 3.468555 4.270228 4.840956 5.305601 4.624188 22 H 3.895894 3.377768 2.399493 2.665783 3.348254 23 H 3.377681 3.896049 3.616786 3.348874 2.664897 6 7 8 9 10 6 C 0.000000 7 H 2.172404 0.000000 8 H 3.395293 2.508744 0.000000 9 H 3.805680 4.306560 2.506366 0.000000 10 H 3.292989 4.932282 4.310919 2.495971 0.000000 11 H 3.260153 4.504466 3.824680 2.598227 1.800970 12 H 2.120604 3.824234 4.505343 4.218325 2.900563 13 H 2.151771 4.310849 4.931950 4.173320 2.288816 14 H 1.102374 2.506208 4.306235 4.888337 4.173857 15 C 2.914648 3.864915 3.376424 2.560710 2.721326 16 C 2.161508 3.376943 3.864403 3.666410 3.260333 17 C 2.830062 3.083808 3.901670 4.460755 4.643902 18 O 3.714801 3.457456 3.456771 4.113077 4.982370 19 C 3.767392 3.901913 3.082505 2.958732 4.043102 20 O 4.839405 4.704736 3.315405 3.112701 4.723126 21 O 3.373268 3.317908 4.705288 5.603314 5.698691 22 H 3.616053 4.817985 4.054777 2.489869 2.231990 23 H 2.398635 4.055132 4.817584 4.403213 3.340421 11 12 13 14 15 11 H 0.000000 12 H 2.259177 0.000000 13 H 2.900887 1.800899 0.000000 14 H 4.217876 2.597444 2.496157 0.000000 15 C 3.796046 4.193622 3.259110 3.666000 0.000000 16 C 4.194023 3.795019 2.719981 2.560135 1.408514 17 C 5.350526 4.844881 4.042164 2.958405 2.329832 18 O 5.653393 5.652773 4.981162 4.112240 2.360213 19 C 4.845461 5.349936 4.642588 4.460009 1.489189 20 O 5.437483 6.292003 5.697185 5.602235 2.503435 21 O 6.292931 5.437462 4.722694 3.113229 3.538362 22 H 3.667169 4.420003 3.339020 4.402791 1.092912 23 H 4.420403 3.665801 2.230602 2.489315 2.234895 16 17 18 19 20 16 C 0.000000 17 C 1.489259 0.000000 18 O 2.360158 1.408829 0.000000 19 C 2.329860 2.279277 1.409136 0.000000 20 O 3.538402 3.407091 2.235119 1.220584 0.000000 21 O 2.503523 1.220563 2.234665 3.407033 4.439246 22 H 2.234790 3.348713 3.343933 2.250607 2.931775 23 H 1.092914 2.250496 3.343801 3.348837 4.535684 21 22 23 21 O 0.000000 22 H 4.535436 0.000000 23 H 2.931521 2.697923 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 0.845622 -0.698248 1.436548 2 6 0 0.846342 0.698964 1.436015 3 6 0 1.304016 1.356913 0.296552 4 6 0 2.402021 0.760345 -0.515900 5 6 0 2.400747 -0.762620 -0.515740 6 6 0 1.302133 -1.357390 0.297246 7 1 0 0.348872 -1.253640 2.246571 8 1 0 0.348999 1.255103 2.245176 9 1 0 1.154028 2.443917 0.190786 10 1 0 2.353192 1.143183 -1.569887 11 1 0 3.376786 1.127740 -0.088161 12 1 0 3.375113 -1.131436 -0.088315 13 1 0 2.351002 -1.145633 -1.569609 14 1 0 1.151633 -2.444420 0.192624 15 6 0 -0.276931 0.703944 -1.026623 16 6 0 -0.277365 -0.704570 -1.026056 17 6 0 -1.467290 -1.139209 -0.243074 18 8 0 -2.154629 0.000675 0.218475 19 6 0 -1.466167 1.140068 -0.243554 20 8 0 -1.947785 2.220390 0.057732 21 8 0 -1.950495 -2.218855 0.058014 22 1 0 0.142920 1.348124 -1.803292 23 1 0 0.141967 -1.349799 -1.802137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577132 0.8582942 0.6510883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6364508176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515046411985E-01 A.U. after 18 cycles Convg = 0.8220D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005896 -0.000043037 0.000048056 2 6 -0.000015735 0.000041382 -0.000084683 3 6 -0.000009716 -0.000067861 -0.000071028 4 6 0.000001723 -0.000002884 -0.000008428 5 6 -0.000003616 0.000017578 0.000045937 6 6 -0.000004612 0.000016143 -0.000028564 7 1 0.000000998 -0.000011199 -0.000008439 8 1 0.000009765 -0.000003624 0.000041268 9 1 -0.000006208 0.000019928 0.000014747 10 1 -0.000007505 0.000003885 0.000008366 11 1 -0.000001975 0.000003861 0.000004642 12 1 0.000003057 0.000007056 0.000006454 13 1 -0.000015183 -0.000004064 0.000010764 14 1 -0.000005159 0.000002896 -0.000003716 15 6 0.000068771 -0.000000841 0.000091068 16 6 0.000053179 0.000102782 -0.000013448 17 6 -0.000054097 -0.000004931 -0.000007814 18 8 0.000055568 -0.000170945 0.000105955 19 6 0.000013452 0.000025753 -0.000062051 20 8 -0.000029739 0.000064386 -0.000045729 21 8 -0.000003942 0.000048559 -0.000015199 22 1 -0.000003683 -0.000015288 -0.000007843 23 1 -0.000039448 -0.000029534 -0.000020314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170945 RMS 0.000041834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131652 RMS 0.000028583 Search for a saddle point. Step number 80 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 31 32 33 34 35 36 37 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 Eigenvalues --- -0.57209 0.00127 0.00819 0.01004 0.01273 Eigenvalues --- 0.01431 0.01505 0.01924 0.02319 0.02868 Eigenvalues --- 0.03138 0.03472 0.04241 0.04464 0.04959 Eigenvalues --- 0.05523 0.05844 0.06161 0.06501 0.07352 Eigenvalues --- 0.07944 0.08803 0.09466 0.09572 0.09842 Eigenvalues --- 0.10111 0.10732 0.11630 0.12473 0.13179 Eigenvalues --- 0.14190 0.16692 0.19920 0.21353 0.24065 Eigenvalues --- 0.24435 0.26583 0.28628 0.30423 0.30953 Eigenvalues --- 0.32167 0.32796 0.32952 0.33553 0.34831 Eigenvalues --- 0.35318 0.35701 0.36309 0.36617 0.38478 Eigenvalues --- 0.38907 0.40350 0.42807 0.46520 0.50119 Eigenvalues --- 0.56241 0.72654 0.75512 0.89148 1.19389 Eigenvalues --- 1.21516 1.23847 1.671171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R16 R8 R2 R4 1 0.61451 -0.26286 0.25242 -0.21066 -0.18563 R1 A29 D21 D24 D5 1 0.17973 0.15695 -0.13506 0.12307 -0.12166 RFO step: Lambda0=1.641510011D-08 Lambda=-2.31145036D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034402 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 -0.00003 0.00000 0.00001 0.00001 2.64036 R2 2.63268 0.00002 0.00000 -0.00008 -0.00008 2.63260 R3 2.07987 0.00000 0.00000 0.00002 0.00002 2.07988 R4 2.63258 -0.00001 0.00000 -0.00005 -0.00005 2.63253 R5 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.81663 0.00003 0.00000 0.00004 0.00004 2.81667 R7 2.08321 -0.00001 0.00000 -0.00003 -0.00003 2.08318 R8 4.53438 -0.00007 0.00000 -0.00021 -0.00021 4.53418 R9 2.87799 -0.00001 0.00000 0.00002 0.00002 2.87801 R10 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 R11 2.12802 0.00000 0.00000 0.00000 0.00000 2.12803 R12 2.81668 0.00003 0.00000 -0.00003 -0.00003 2.81664 R13 2.12803 0.00001 0.00000 0.00003 0.00003 2.12805 R14 2.12105 0.00001 0.00000 0.00003 0.00003 2.12109 R15 2.08319 0.00001 0.00000 -0.00001 -0.00001 2.08318 R16 2.66171 0.00006 0.00000 -0.00005 -0.00005 2.66166 R17 2.81416 0.00001 0.00000 0.00004 0.00004 2.81419 R18 2.06530 0.00004 0.00000 0.00007 0.00007 2.06538 R19 2.81429 0.00000 0.00000 -0.00002 -0.00002 2.81427 R20 2.06531 0.00002 0.00000 0.00000 0.00000 2.06531 R21 2.66230 0.00008 0.00000 0.00033 0.00033 2.66263 R22 2.30653 0.00004 0.00000 0.00001 0.00001 2.30654 R23 2.66288 -0.00013 0.00000 -0.00046 -0.00046 2.66242 R24 2.30657 -0.00007 0.00000 -0.00004 -0.00004 2.30653 A1 2.06309 0.00003 0.00000 0.00006 0.00006 2.06315 A2 2.10033 -0.00002 0.00000 -0.00011 -0.00011 2.10022 A3 2.10716 -0.00001 0.00000 0.00005 0.00005 2.10721 A4 2.06323 -0.00001 0.00000 -0.00003 -0.00003 2.06320 A5 2.09992 0.00003 0.00000 0.00011 0.00011 2.10003 A6 2.10730 -0.00002 0.00000 -0.00007 -0.00007 2.10724 A7 2.09304 -0.00002 0.00000 0.00007 0.00007 2.09311 A8 2.09379 0.00003 0.00000 -0.00004 -0.00004 2.09375 A9 2.15926 -0.00005 0.00000 0.00013 0.00013 2.15939 A10 2.02928 -0.00002 0.00000 -0.00015 -0.00015 2.02913 A11 1.44848 0.00006 0.00000 -0.00005 -0.00005 1.44843 A12 1.42408 0.00000 0.00000 0.00018 0.00018 1.42427 A13 1.98185 0.00003 0.00000 0.00002 0.00002 1.98187 A14 1.92121 0.00001 0.00000 0.00002 0.00002 1.92123 A15 1.87553 -0.00002 0.00000 0.00001 0.00001 1.87554 A16 1.91893 -0.00002 0.00000 -0.00006 -0.00006 1.91887 A17 1.90386 -0.00001 0.00000 0.00005 0.00005 1.90390 A18 1.85778 0.00000 0.00000 -0.00004 -0.00004 1.85774 A19 1.98200 -0.00003 0.00000 -0.00003 -0.00003 1.98197 A20 1.90375 0.00001 0.00000 0.00005 0.00005 1.90379 A21 1.91897 0.00000 0.00000 -0.00001 -0.00001 1.91896 A22 1.87552 0.00001 0.00000 -0.00006 -0.00006 1.87546 A23 1.92122 0.00001 0.00000 0.00009 0.00009 1.92131 A24 1.85768 0.00000 0.00000 -0.00004 -0.00004 1.85765 A25 2.09299 -0.00002 0.00000 -0.00002 -0.00002 2.09296 A26 2.09373 0.00001 0.00000 0.00009 0.00009 2.09382 A27 2.02901 0.00000 0.00000 0.00002 0.00002 2.02903 A28 1.86753 -0.00002 0.00000 -0.00004 -0.00004 1.86749 A29 2.20163 0.00005 0.00000 0.00008 0.00008 2.20171 A30 2.10348 -0.00003 0.00000 -0.00006 -0.00006 2.10342 A31 1.86743 -0.00001 0.00000 0.00001 0.00001 1.86745 A32 2.20182 -0.00001 0.00000 -0.00011 -0.00011 2.20171 A33 2.10320 0.00001 0.00000 0.00009 0.00009 2.10328 A34 1.90279 -0.00001 0.00000 -0.00009 -0.00009 1.90270 A35 2.35204 -0.00002 0.00000 0.00001 0.00001 2.35205 A36 2.02832 0.00003 0.00000 0.00008 0.00008 2.02840 A37 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88433 A38 1.90263 0.00004 0.00000 0.00013 0.00013 1.90276 A39 2.35196 0.00003 0.00000 0.00011 0.00011 2.35207 A40 2.02856 -0.00007 0.00000 -0.00025 -0.00025 2.02831 A41 1.12204 -0.00012 0.00000 0.00005 0.00005 1.12209 D1 -0.00047 0.00002 0.00000 0.00019 0.00019 -0.00028 D2 2.97162 0.00003 0.00000 0.00025 0.00025 2.97187 D3 -2.97338 0.00001 0.00000 0.00021 0.00021 -2.97317 D4 -0.00129 0.00002 0.00000 0.00027 0.00027 -0.00102 D5 0.58837 0.00000 0.00000 -0.00005 -0.00005 0.58831 D6 -2.95384 0.00000 0.00000 0.00021 0.00021 -2.95363 D7 -2.72260 0.00001 0.00000 -0.00009 -0.00009 -2.72268 D8 0.01838 0.00000 0.00000 0.00018 0.00018 0.01856 D9 -0.58792 -0.00001 0.00000 0.00007 0.00007 -0.58785 D10 2.95309 0.00001 0.00000 0.00047 0.00047 2.95356 D11 1.19940 0.00003 0.00000 0.00015 0.00015 1.19955 D12 2.72392 -0.00002 0.00000 0.00000 0.00000 2.72391 D13 -0.01825 0.00000 0.00000 0.00039 0.00039 -0.01786 D14 -1.77195 0.00001 0.00000 0.00007 0.00007 -1.77187 D15 0.56279 0.00000 0.00000 -0.00046 -0.00046 0.56233 D16 2.72259 0.00000 0.00000 -0.00050 -0.00050 2.72209 D17 -1.54432 0.00000 0.00000 -0.00054 -0.00054 -1.54486 D18 -2.96396 -0.00001 0.00000 -0.00082 -0.00082 -2.96478 D19 -0.80416 -0.00001 0.00000 -0.00086 -0.00086 -0.80502 D20 1.21212 -0.00001 0.00000 -0.00090 -0.00090 1.21122 D21 -1.62003 0.00002 0.00000 -0.00060 -0.00060 -1.62063 D22 0.53977 0.00002 0.00000 -0.00064 -0.00064 0.53913 D23 2.55605 0.00002 0.00000 -0.00068 -0.00068 2.55537 D24 -0.10865 0.00004 0.00000 -0.00008 -0.00008 -0.10873 D25 2.01156 0.00005 0.00000 0.00000 0.00000 2.01156 D26 -2.21275 0.00002 0.00000 -0.00019 -0.00019 -2.21294 D27 -0.00041 0.00002 0.00000 0.00056 0.00056 0.00015 D28 -2.09150 0.00001 0.00000 0.00063 0.00063 -2.09088 D29 2.16078 0.00001 0.00000 0.00065 0.00065 2.16143 D30 -2.16145 0.00000 0.00000 0.00056 0.00056 -2.16090 D31 2.03064 0.00000 0.00000 0.00063 0.00063 2.03126 D32 -0.00026 0.00000 0.00000 0.00065 0.00065 0.00038 D33 2.09067 0.00001 0.00000 0.00062 0.00062 2.09129 D34 -0.00042 0.00001 0.00000 0.00068 0.00068 0.00026 D35 -2.03132 0.00001 0.00000 0.00070 0.00070 -2.03061 D36 -0.56234 -0.00001 0.00000 -0.00033 -0.00033 -0.56268 D37 2.96551 -0.00001 0.00000 -0.00060 -0.00060 2.96491 D38 1.54471 0.00000 0.00000 -0.00033 -0.00033 1.54438 D39 -1.21062 0.00000 0.00000 -0.00061 -0.00061 -1.21122 D40 -2.72231 0.00001 0.00000 -0.00037 -0.00037 -2.72268 D41 0.80555 0.00001 0.00000 -0.00064 -0.00064 0.80491 D42 0.00042 0.00000 0.00000 -0.00026 -0.00026 0.00016 D43 2.64859 -0.00003 0.00000 -0.00025 -0.00025 2.64834 D44 -2.64825 0.00003 0.00000 -0.00019 -0.00019 -2.64844 D45 -0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00026 D46 0.00528 0.00000 0.00000 0.00022 0.00022 0.00550 D47 -3.12650 0.00001 0.00000 0.00048 0.00048 -3.12602 D48 2.68728 0.00000 0.00000 0.00019 0.00020 2.68747 D49 -0.44450 0.00001 0.00000 0.00046 0.00046 -0.44404 D50 -1.93527 -0.00002 0.00000 0.00011 0.00011 -1.93516 D51 1.75939 0.00000 0.00000 0.00018 0.00018 1.75957 D52 -0.00599 0.00000 0.00000 0.00023 0.00023 -0.00577 D53 3.12516 0.00000 0.00000 0.00032 0.00032 3.12548 D54 -2.68768 0.00003 0.00000 0.00028 0.00028 -2.68740 D55 0.44348 0.00003 0.00000 0.00037 0.00037 0.44385 D56 0.00930 0.00001 0.00000 -0.00009 -0.00009 0.00921 D57 -3.12403 0.00000 0.00000 -0.00016 -0.00016 -3.12419 D58 -0.00903 -0.00001 0.00000 -0.00007 -0.00007 -0.00911 D59 3.12479 -0.00001 0.00000 -0.00028 -0.00028 3.12451 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.073659D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3995 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.523 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4085 -DE/DX = 0.0001 ! ! R17 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,22) 1.0929 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4893 -DE/DX = 0.0 ! ! R20 R(16,23) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4088 -DE/DX = 0.0001 ! ! R22 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4091 -DE/DX = -0.0001 ! ! R24 R(19,20) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2063 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2143 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3167 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9225 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9652 -DE/DX = 0.0 ! ! A9 A(2,3,22) 123.7166 -DE/DX = 0.0 ! ! A10 A(4,3,9) 116.2695 -DE/DX = 0.0 ! ! A11 A(4,3,22) 82.9916 -DE/DX = 0.0001 ! ! A12 A(9,3,22) 81.594 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5515 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0773 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.4601 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.9465 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.083 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.4428 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.56 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.0766 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.9487 -DE/DX = 0.0 ! ! A22 A(6,5,12) 107.4596 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.0778 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.4374 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9193 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.9617 -DE/DX = 0.0 ! ! A27 A(5,6,14) 116.2534 -DE/DX = 0.0 ! ! A28 A(16,15,19) 107.0018 -DE/DX = 0.0 ! ! A29 A(16,15,22) 126.1443 -DE/DX = 0.0 ! ! A30 A(19,15,22) 120.5204 -DE/DX = 0.0 ! ! A31 A(15,16,17) 106.9961 -DE/DX = 0.0 ! ! A32 A(15,16,23) 126.1549 -DE/DX = 0.0 ! ! A33 A(17,16,23) 120.5042 -DE/DX = 0.0 ! ! A34 A(16,17,18) 109.0216 -DE/DX = 0.0 ! ! A35 A(16,17,21) 134.7619 -DE/DX = 0.0 ! ! A36 A(18,17,21) 116.2141 -DE/DX = 0.0 ! ! A37 A(17,18,19) 107.9651 -DE/DX = 0.0 ! ! A38 A(15,19,18) 109.0125 -DE/DX = 0.0 ! ! A39 A(15,19,20) 134.7573 -DE/DX = 0.0 ! ! A40 A(18,19,20) 116.2281 -DE/DX = -0.0001 ! ! A41 A(3,22,15) 64.2881 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0269 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2614 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0737 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.7109 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -169.2428 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -155.9932 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) 1.053 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -33.6855 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 169.1997 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 68.7204 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 156.0689 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -1.0459 -DE/DX = 0.0 ! ! D14 D(8,2,3,22) -101.5252 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.2455 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 155.993 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -88.483 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -169.8223 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -46.0748 -DE/DX = 0.0 ! ! D20 D(9,3,4,11) 69.4492 -DE/DX = 0.0 ! ! D21 D(22,3,4,5) -92.8209 -DE/DX = 0.0 ! ! D22 D(22,3,4,10) 30.9266 -DE/DX = 0.0 ! ! D23 D(22,3,4,11) 146.4506 -DE/DX = 0.0 ! ! D24 D(2,3,22,15) -6.225 -DE/DX = 0.0 ! ! D25 D(4,3,22,15) 115.2536 -DE/DX = 0.0001 ! ! D26 D(9,3,22,15) -126.7813 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0235 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -119.8343 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 123.8037 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -123.8422 -DE/DX = 0.0 ! ! D31 D(10,4,5,12) 116.347 -DE/DX = 0.0 ! ! D32 D(10,4,5,13) -0.015 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 119.7868 -DE/DX = 0.0 ! ! D34 D(11,4,5,12) -0.0239 -DE/DX = 0.0 ! ! D35 D(11,4,5,13) -116.386 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -32.22 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 169.9114 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 88.5054 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -69.3632 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -155.977 -DE/DX = 0.0 ! ! D41 D(13,5,6,14) 46.1544 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 0.024 -DE/DX = 0.0 ! ! D43 D(19,15,16,23) 151.753 -DE/DX = 0.0 ! ! D44 D(22,15,16,17) -151.7338 -DE/DX = 0.0 ! ! D45 D(22,15,16,23) -0.0048 -DE/DX = 0.0 ! ! D46 D(16,15,19,18) 0.3025 -DE/DX = 0.0 ! ! D47 D(16,15,19,20) -179.1353 -DE/DX = 0.0 ! ! D48 D(22,15,19,18) 153.9698 -DE/DX = 0.0 ! ! D49 D(22,15,19,20) -25.468 -DE/DX = 0.0 ! ! D50 D(16,15,22,3) -110.8828 -DE/DX = 0.0 ! ! D51 D(19,15,22,3) 100.8056 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.3432 -DE/DX = 0.0 ! ! D53 D(15,16,17,21) 179.0585 -DE/DX = 0.0 ! ! D54 D(23,16,17,18) -153.9925 -DE/DX = 0.0 ! ! D55 D(23,16,17,21) 25.4093 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.5326 -DE/DX = 0.0 ! ! D57 D(21,17,18,19) -178.9939 -DE/DX = 0.0 ! ! D58 D(17,18,19,15) -0.5176 -DE/DX = 0.0 ! ! D59 D(17,18,19,20) 179.0374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980883 0.661252 -1.130371 2 6 0 1.381377 -0.516383 -0.493990 3 6 0 0.416521 -1.261721 0.179999 4 6 0 -0.714087 -0.570666 0.862461 5 6 0 -1.150938 0.712613 0.168355 6 6 0 -0.361738 1.025701 -1.056713 7 1 0 1.671976 1.192994 -1.801936 8 1 0 2.390872 -0.922128 -0.660340 9 1 0 0.655592 -2.276554 0.538075 10 1 0 -1.587732 -1.268154 0.962927 11 1 0 -0.378630 -0.327085 1.909477 12 1 0 -1.027062 1.576498 0.880018 13 1 0 -2.244176 0.660341 -0.080466 14 1 0 -0.745640 1.843606 -1.688283 15 6 0 -0.736482 -1.820213 -1.562191 16 6 0 -1.140240 -0.632920 -2.203459 17 6 0 -0.317139 -0.503256 -3.437794 18 8 0 0.566366 -1.597718 -3.517615 19 6 0 0.336566 -2.424227 -2.399698 20 8 0 1.015658 -3.435927 -2.328127 21 8 0 -0.258054 0.305023 -4.350466 22 1 0 -1.357064 -2.447891 -0.917709 23 1 0 -2.130351 -0.173731 -2.146126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397212 0.000000 3 C 2.394452 1.393103 0.000000 4 C 2.891699 2.496773 1.490498 0.000000 5 C 2.496796 2.891669 2.520923 1.522966 0.000000 6 C 1.393155 2.394396 2.714304 2.521064 1.490521 7 H 1.100617 2.171898 3.395565 3.987832 3.475868 8 H 2.171656 1.100628 2.172454 3.476093 3.987923 9 H 3.394147 2.165670 1.102389 2.211629 3.512174 10 H 3.834356 3.391662 2.151754 1.122425 2.178433 11 H 3.473581 2.984980 2.120589 1.126102 2.170009 12 H 2.985161 3.473993 3.260283 2.169925 1.126103 13 H 3.391652 3.834099 3.292639 2.178454 1.122414 14 H 2.165666 3.394125 3.805805 3.512264 2.211451 15 C 3.048521 2.706724 2.162535 2.727784 3.095443 16 C 2.706577 3.048675 2.915437 3.096021 2.726917 17 C 2.892255 3.398693 3.768549 4.319063 3.895879 18 O 3.312658 3.312980 3.715871 4.677548 4.676872 19 C 3.398016 2.891923 2.830663 3.896311 4.318255 20 O 4.268806 3.467210 3.372957 4.624023 5.304427 21 O 3.468555 4.270228 4.840956 5.305601 4.624188 22 H 3.895894 3.377768 2.399493 2.665783 3.348254 23 H 3.377681 3.896049 3.616786 3.348874 2.664897 6 7 8 9 10 6 C 0.000000 7 H 2.172404 0.000000 8 H 3.395293 2.508744 0.000000 9 H 3.805680 4.306560 2.506366 0.000000 10 H 3.292989 4.932282 4.310919 2.495971 0.000000 11 H 3.260153 4.504466 3.824680 2.598227 1.800970 12 H 2.120604 3.824234 4.505343 4.218325 2.900563 13 H 2.151771 4.310849 4.931950 4.173320 2.288816 14 H 1.102374 2.506208 4.306235 4.888337 4.173857 15 C 2.914648 3.864915 3.376424 2.560710 2.721326 16 C 2.161508 3.376943 3.864403 3.666410 3.260333 17 C 2.830062 3.083808 3.901670 4.460755 4.643902 18 O 3.714801 3.457456 3.456771 4.113077 4.982370 19 C 3.767392 3.901913 3.082505 2.958732 4.043102 20 O 4.839405 4.704736 3.315405 3.112701 4.723126 21 O 3.373268 3.317908 4.705288 5.603314 5.698691 22 H 3.616053 4.817985 4.054777 2.489869 2.231990 23 H 2.398635 4.055132 4.817584 4.403213 3.340421 11 12 13 14 15 11 H 0.000000 12 H 2.259177 0.000000 13 H 2.900887 1.800899 0.000000 14 H 4.217876 2.597444 2.496157 0.000000 15 C 3.796046 4.193622 3.259110 3.666000 0.000000 16 C 4.194023 3.795019 2.719981 2.560135 1.408514 17 C 5.350526 4.844881 4.042164 2.958405 2.329832 18 O 5.653393 5.652773 4.981162 4.112240 2.360213 19 C 4.845461 5.349936 4.642588 4.460009 1.489189 20 O 5.437483 6.292003 5.697185 5.602235 2.503435 21 O 6.292931 5.437462 4.722694 3.113229 3.538362 22 H 3.667169 4.420003 3.339020 4.402791 1.092912 23 H 4.420403 3.665801 2.230602 2.489315 2.234895 16 17 18 19 20 16 C 0.000000 17 C 1.489259 0.000000 18 O 2.360158 1.408829 0.000000 19 C 2.329860 2.279277 1.409136 0.000000 20 O 3.538402 3.407091 2.235119 1.220584 0.000000 21 O 2.503523 1.220563 2.234665 3.407033 4.439246 22 H 2.234790 3.348713 3.343933 2.250607 2.931775 23 H 1.092914 2.250496 3.343801 3.348837 4.535684 21 22 23 21 O 0.000000 22 H 4.535436 0.000000 23 H 2.931521 2.697923 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 0.845622 -0.698248 1.436548 2 6 0 0.846342 0.698964 1.436015 3 6 0 1.304016 1.356913 0.296552 4 6 0 2.402021 0.760345 -0.515900 5 6 0 2.400747 -0.762620 -0.515740 6 6 0 1.302133 -1.357390 0.297246 7 1 0 0.348872 -1.253640 2.246571 8 1 0 0.348999 1.255103 2.245176 9 1 0 1.154028 2.443917 0.190786 10 1 0 2.353192 1.143183 -1.569887 11 1 0 3.376786 1.127740 -0.088161 12 1 0 3.375113 -1.131436 -0.088315 13 1 0 2.351002 -1.145633 -1.569609 14 1 0 1.151633 -2.444420 0.192624 15 6 0 -0.276931 0.703944 -1.026623 16 6 0 -0.277365 -0.704570 -1.026056 17 6 0 -1.467290 -1.139209 -0.243074 18 8 0 -2.154629 0.000675 0.218475 19 6 0 -1.466167 1.140068 -0.243554 20 8 0 -1.947785 2.220390 0.057732 21 8 0 -1.950495 -2.218855 0.058014 22 1 0 0.142920 1.348124 -1.803292 23 1 0 0.141967 -1.349799 -1.802137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577132 0.8582942 0.6510883 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45887 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68082 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54053 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34507 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02870 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150289 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140023 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083510 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909881 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900642 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861296 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.207110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206707 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678926 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258672 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678834 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265261 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265308 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826749 Mulliken atomic charges: 1 1 C -0.150289 2 C -0.150422 3 C -0.083281 4 C -0.140042 5 C -0.140023 6 C -0.083510 7 H 0.152729 8 H 0.152728 9 H 0.138737 10 H 0.090119 11 H 0.099398 12 H 0.099358 13 H 0.090093 14 H 0.138704 15 C -0.207110 16 C -0.206707 17 C 0.321074 18 O -0.258672 19 C 0.321166 20 O -0.265261 21 O -0.265308 22 H 0.173268 23 H 0.173251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002439 2 C 0.002306 3 C 0.055456 4 C 0.049475 5 C 0.049427 6 C 0.055194 15 C -0.033842 16 C -0.033456 17 C 0.321074 18 O -0.258672 19 C 0.321166 20 O -0.265261 21 O -0.265308 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0021 Z= -1.9272 Tot= 6.1657 N-N= 4.686364508176D+02 E-N=-7.403874423297D+02 KE=-1.462057628582D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RAM1|ZDO|C10H10O3|LO07|17-Dec-2009|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||endo ts 6||0,1|C,0.980 8827836,0.6612518455,-1.1303714498|C,1.381377045,-0.5163832643,-0.4939 896657|C,0.4165208107,-1.2617207187,0.1799994643|C,-0.71408711,-0.5706 657931,0.8624606699|C,-1.1509379744,0.7126127526,0.1683551349|C,-0.361 7383326,1.0257013564,-1.0567126532|H,1.6719758103,1.1929939886,-1.8019 360904|H,2.3908721933,-0.9221281834,-0.6603403761|H,0.6555918041,-2.27 65544458,0.5380751041|H,-1.5877316069,-1.2681535645,0.9629273698|H,-0. 3786295531,-0.32708546,1.9094769225|H,-1.0270624714,1.5764977557,0.880 0182801|H,-2.2441757797,0.6603413582,-0.0804655588|H,-0.7456402075,1.8 436056078,-1.6882832079|C,-0.7364823279,-1.8202133425,-1.5621905522|C, -1.1402404142,-0.6329197056,-2.2034591604|C,-0.3171389405,-0.503255938 3,-3.4377944075|O,0.5663659666,-1.5977177186,-3.5176150864|C,0.3365657 873,-2.4242270924,-2.3996975664|O,1.0156584173,-3.435926974,-2.3281271 291|O,-0.2580535342,0.3050227188,-4.3504660946|H,-1.3570636257,-2.4478 910169,-0.9177089863|H,-2.13035109,-0.1737305856,-2.1461262111||Versio n=IA32W-G09RevA.02|State=1-A|HF=-0.0515046|RMSD=8.220e-009|RMSF=4.183e -005|Dipole=-1.1222043,0.7138462,2.028663|PG=C01 [X(C10H10O3)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 00:18:17 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; --------- endo ts 6 --------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\endo_ts_6.chk Charge = 0 Multiplicity = 1 C,0,0.9808827836,0.6612518455,-1.1303714498 C,0,1.381377045,-0.5163832643,-0.4939896657 C,0,0.4165208107,-1.2617207187,0.1799994643 C,0,-0.71408711,-0.5706657931,0.8624606699 C,0,-1.1509379744,0.7126127526,0.1683551349 C,0,-0.3617383326,1.0257013564,-1.0567126532 H,0,1.6719758103,1.1929939886,-1.8019360904 H,0,2.3908721933,-0.9221281834,-0.6603403761 H,0,0.6555918041,-2.2765544458,0.5380751041 H,0,-1.5877316069,-1.2681535645,0.9629273698 H,0,-0.3786295531,-0.32708546,1.9094769225 H,0,-1.0270624714,1.5764977557,0.8800182801 H,0,-2.2441757797,0.6603413582,-0.0804655588 H,0,-0.7456402075,1.8436056078,-1.6882832079 C,0,-0.7364823279,-1.8202133425,-1.5621905522 C,0,-1.1402404142,-0.6329197056,-2.2034591604 C,0,-0.3171389405,-0.5032559383,-3.4377944075 O,0,0.5663659666,-1.5977177186,-3.5176150864 C,0,0.3365657873,-2.4242270924,-2.3996975664 O,0,1.0156584173,-3.435926974,-2.3281271291 O,0,-0.2580535342,0.3050227188,-4.3504660946 H,0,-1.3570636257,-2.4478910169,-0.9177089863 H,0,-2.13035109,-0.1737305856,-2.1461262111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(3,22) 2.3995 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R17 R(15,19) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4893 calculate D2E/DX2 analytically ! ! R20 R(16,23) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4088 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4091 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2063 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3402 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2143 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3167 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9225 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9652 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 123.7166 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.2695 calculate D2E/DX2 analytically ! ! A11 A(4,3,22) 82.9916 calculate D2E/DX2 analytically ! ! A12 A(9,3,22) 81.594 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5515 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.0773 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.4601 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.9465 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.083 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.4428 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.56 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 109.0766 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.9487 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 107.4596 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.0778 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.4374 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9193 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.9617 calculate D2E/DX2 analytically ! ! A27 A(5,6,14) 116.2534 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 107.0018 calculate D2E/DX2 analytically ! ! A29 A(16,15,22) 126.1443 calculate D2E/DX2 analytically ! ! A30 A(19,15,22) 120.5204 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 106.9961 calculate D2E/DX2 analytically ! ! A32 A(15,16,23) 126.1549 calculate D2E/DX2 analytically ! ! A33 A(17,16,23) 120.5042 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 109.0216 calculate D2E/DX2 analytically ! ! A35 A(16,17,21) 134.7619 calculate D2E/DX2 analytically ! ! A36 A(18,17,21) 116.2141 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 107.9651 calculate D2E/DX2 analytically ! ! A38 A(15,19,18) 109.0125 calculate D2E/DX2 analytically ! ! A39 A(15,19,20) 134.7573 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 116.2281 calculate D2E/DX2 analytically ! ! A41 A(3,22,15) 64.2881 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0269 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2614 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3621 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0737 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.7109 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -169.2428 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -155.9932 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) 1.053 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -33.6855 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 169.1997 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,22) 68.7204 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 156.0689 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -1.0459 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,22) -101.5252 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 32.2455 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 155.993 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -88.483 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -169.8223 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -46.0748 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,11) 69.4492 calculate D2E/DX2 analytically ! ! D21 D(22,3,4,5) -92.8209 calculate D2E/DX2 analytically ! ! D22 D(22,3,4,10) 30.9266 calculate D2E/DX2 analytically ! ! D23 D(22,3,4,11) 146.4506 calculate D2E/DX2 analytically ! ! D24 D(2,3,22,15) -6.225 calculate D2E/DX2 analytically ! ! D25 D(4,3,22,15) 115.2536 calculate D2E/DX2 analytically ! ! D26 D(9,3,22,15) -126.7813 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.0235 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) -119.8343 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,13) 123.8037 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) -123.8422 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,12) 116.347 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,13) -0.015 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 119.7868 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,12) -0.0239 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,13) -116.386 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -32.22 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 169.9114 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 88.5054 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -69.3632 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) -155.977 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,14) 46.1544 calculate D2E/DX2 analytically ! ! D42 D(19,15,16,17) 0.024 calculate D2E/DX2 analytically ! ! D43 D(19,15,16,23) 151.753 calculate D2E/DX2 analytically ! ! D44 D(22,15,16,17) -151.7338 calculate D2E/DX2 analytically ! ! D45 D(22,15,16,23) -0.0048 calculate D2E/DX2 analytically ! ! D46 D(16,15,19,18) 0.3025 calculate D2E/DX2 analytically ! ! D47 D(16,15,19,20) -179.1353 calculate D2E/DX2 analytically ! ! D48 D(22,15,19,18) 153.9698 calculate D2E/DX2 analytically ! ! D49 D(22,15,19,20) -25.468 calculate D2E/DX2 analytically ! ! D50 D(16,15,22,3) -110.8828 calculate D2E/DX2 analytically ! ! D51 D(19,15,22,3) 100.8056 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.3432 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,21) 179.0585 calculate D2E/DX2 analytically ! ! D54 D(23,16,17,18) -153.9925 calculate D2E/DX2 analytically ! ! D55 D(23,16,17,21) 25.4093 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.5326 calculate D2E/DX2 analytically ! ! D57 D(21,17,18,19) -178.9939 calculate D2E/DX2 analytically ! ! D58 D(17,18,19,15) -0.5176 calculate D2E/DX2 analytically ! ! D59 D(17,18,19,20) 179.0374 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980883 0.661252 -1.130371 2 6 0 1.381377 -0.516383 -0.493990 3 6 0 0.416521 -1.261721 0.179999 4 6 0 -0.714087 -0.570666 0.862461 5 6 0 -1.150938 0.712613 0.168355 6 6 0 -0.361738 1.025701 -1.056713 7 1 0 1.671976 1.192994 -1.801936 8 1 0 2.390872 -0.922128 -0.660340 9 1 0 0.655592 -2.276554 0.538075 10 1 0 -1.587732 -1.268154 0.962927 11 1 0 -0.378630 -0.327085 1.909477 12 1 0 -1.027062 1.576498 0.880018 13 1 0 -2.244176 0.660341 -0.080466 14 1 0 -0.745640 1.843606 -1.688283 15 6 0 -0.736482 -1.820213 -1.562191 16 6 0 -1.140240 -0.632920 -2.203459 17 6 0 -0.317139 -0.503256 -3.437794 18 8 0 0.566366 -1.597718 -3.517615 19 6 0 0.336566 -2.424227 -2.399698 20 8 0 1.015658 -3.435927 -2.328127 21 8 0 -0.258054 0.305023 -4.350466 22 1 0 -1.357064 -2.447891 -0.917709 23 1 0 -2.130351 -0.173731 -2.146126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397212 0.000000 3 C 2.394452 1.393103 0.000000 4 C 2.891699 2.496773 1.490498 0.000000 5 C 2.496796 2.891669 2.520923 1.522966 0.000000 6 C 1.393155 2.394396 2.714304 2.521064 1.490521 7 H 1.100617 2.171898 3.395565 3.987832 3.475868 8 H 2.171656 1.100628 2.172454 3.476093 3.987923 9 H 3.394147 2.165670 1.102389 2.211629 3.512174 10 H 3.834356 3.391662 2.151754 1.122425 2.178433 11 H 3.473581 2.984980 2.120589 1.126102 2.170009 12 H 2.985161 3.473993 3.260283 2.169925 1.126103 13 H 3.391652 3.834099 3.292639 2.178454 1.122414 14 H 2.165666 3.394125 3.805805 3.512264 2.211451 15 C 3.048521 2.706724 2.162535 2.727784 3.095443 16 C 2.706577 3.048675 2.915437 3.096021 2.726917 17 C 2.892255 3.398693 3.768549 4.319063 3.895879 18 O 3.312658 3.312980 3.715871 4.677548 4.676872 19 C 3.398016 2.891923 2.830663 3.896311 4.318255 20 O 4.268806 3.467210 3.372957 4.624023 5.304427 21 O 3.468555 4.270228 4.840956 5.305601 4.624188 22 H 3.895894 3.377768 2.399493 2.665783 3.348254 23 H 3.377681 3.896049 3.616786 3.348874 2.664897 6 7 8 9 10 6 C 0.000000 7 H 2.172404 0.000000 8 H 3.395293 2.508744 0.000000 9 H 3.805680 4.306560 2.506366 0.000000 10 H 3.292989 4.932282 4.310919 2.495971 0.000000 11 H 3.260153 4.504466 3.824680 2.598227 1.800970 12 H 2.120604 3.824234 4.505343 4.218325 2.900563 13 H 2.151771 4.310849 4.931950 4.173320 2.288816 14 H 1.102374 2.506208 4.306235 4.888337 4.173857 15 C 2.914648 3.864915 3.376424 2.560710 2.721326 16 C 2.161508 3.376943 3.864403 3.666410 3.260333 17 C 2.830062 3.083808 3.901670 4.460755 4.643902 18 O 3.714801 3.457456 3.456771 4.113077 4.982370 19 C 3.767392 3.901913 3.082505 2.958732 4.043102 20 O 4.839405 4.704736 3.315405 3.112701 4.723126 21 O 3.373268 3.317908 4.705288 5.603314 5.698691 22 H 3.616053 4.817985 4.054777 2.489869 2.231990 23 H 2.398635 4.055132 4.817584 4.403213 3.340421 11 12 13 14 15 11 H 0.000000 12 H 2.259177 0.000000 13 H 2.900887 1.800899 0.000000 14 H 4.217876 2.597444 2.496157 0.000000 15 C 3.796046 4.193622 3.259110 3.666000 0.000000 16 C 4.194023 3.795019 2.719981 2.560135 1.408514 17 C 5.350526 4.844881 4.042164 2.958405 2.329832 18 O 5.653393 5.652773 4.981162 4.112240 2.360213 19 C 4.845461 5.349936 4.642588 4.460009 1.489189 20 O 5.437483 6.292003 5.697185 5.602235 2.503435 21 O 6.292931 5.437462 4.722694 3.113229 3.538362 22 H 3.667169 4.420003 3.339020 4.402791 1.092912 23 H 4.420403 3.665801 2.230602 2.489315 2.234895 16 17 18 19 20 16 C 0.000000 17 C 1.489259 0.000000 18 O 2.360158 1.408829 0.000000 19 C 2.329860 2.279277 1.409136 0.000000 20 O 3.538402 3.407091 2.235119 1.220584 0.000000 21 O 2.503523 1.220563 2.234665 3.407033 4.439246 22 H 2.234790 3.348713 3.343933 2.250607 2.931775 23 H 1.092914 2.250496 3.343801 3.348837 4.535684 21 22 23 21 O 0.000000 22 H 4.535436 0.000000 23 H 2.931521 2.697923 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 0.845622 -0.698248 1.436548 2 6 0 0.846342 0.698964 1.436015 3 6 0 1.304016 1.356913 0.296552 4 6 0 2.402021 0.760345 -0.515900 5 6 0 2.400747 -0.762620 -0.515740 6 6 0 1.302133 -1.357390 0.297246 7 1 0 0.348872 -1.253640 2.246571 8 1 0 0.348999 1.255103 2.245176 9 1 0 1.154028 2.443917 0.190786 10 1 0 2.353192 1.143183 -1.569887 11 1 0 3.376786 1.127740 -0.088161 12 1 0 3.375113 -1.131436 -0.088315 13 1 0 2.351002 -1.145633 -1.569609 14 1 0 1.151633 -2.444420 0.192624 15 6 0 -0.276931 0.703944 -1.026623 16 6 0 -0.277365 -0.704570 -1.026056 17 6 0 -1.467290 -1.139209 -0.243074 18 8 0 -2.154629 0.000675 0.218475 19 6 0 -1.466167 1.140068 -0.243554 20 8 0 -1.947785 2.220390 0.057732 21 8 0 -1.950495 -2.218855 0.058014 22 1 0 0.142920 1.348124 -1.803292 23 1 0 0.141967 -1.349799 -1.802137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577132 0.8582942 0.6510883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6364508176 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\endo_ts_6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515046411972E-01 A.U. after 2 cycles Convg = 0.1489D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.71D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.94D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.33D-09 Max=6.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45887 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19322 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68082 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54053 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34507 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02870 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150289 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140023 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083510 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847271 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909881 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900602 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900642 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861296 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.207110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206707 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678926 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258672 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678834 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265261 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265308 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826749 Mulliken atomic charges: 1 1 C -0.150289 2 C -0.150422 3 C -0.083281 4 C -0.140042 5 C -0.140023 6 C -0.083510 7 H 0.152729 8 H 0.152728 9 H 0.138737 10 H 0.090119 11 H 0.099398 12 H 0.099358 13 H 0.090093 14 H 0.138704 15 C -0.207110 16 C -0.206707 17 C 0.321074 18 O -0.258672 19 C 0.321166 20 O -0.265261 21 O -0.265308 22 H 0.173268 23 H 0.173251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002439 2 C 0.002306 3 C 0.055456 4 C 0.049475 5 C 0.049427 6 C 0.055194 15 C -0.033842 16 C -0.033455 17 C 0.321074 18 O -0.258672 19 C 0.321166 20 O -0.265261 21 O -0.265308 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188483 2 C -0.189356 3 C -0.065704 4 C -0.042034 5 C -0.041783 6 C -0.066855 7 H 0.147481 8 H 0.147461 9 H 0.098094 10 H 0.036113 11 H 0.050532 12 H 0.050468 13 H 0.036058 14 H 0.098139 15 C -0.151553 16 C -0.150410 17 C 1.114888 18 O -0.809788 19 C 1.115174 20 O -0.710992 21 O -0.711074 22 H 0.116845 23 H 0.116775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041001 2 C -0.041895 3 C 0.032390 4 C 0.044611 5 C 0.044744 6 C 0.031284 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034708 16 C -0.033635 17 C 1.114888 18 O -0.809788 19 C 1.115174 20 O -0.710992 21 O -0.711074 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8568 Y= -0.0021 Z= -1.9272 Tot= 6.1657 N-N= 4.686364508176D+02 E-N=-7.403874423239D+02 KE=-1.462057628831D+02 Exact polarizability: 98.587 0.024 121.580 0.868 -0.007 82.634 Approx polarizability: 66.332 0.033 116.013 0.840 -0.009 72.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -807.1214 -2.2364 -0.8764 -0.0105 0.2524 0.7018 Low frequencies --- 2.2122 62.4248 111.7943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.4843013 23.5803061 8.9771848 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -807.1214 62.4248 111.7943 Red. masses -- 6.7037 4.3312 6.8011 Frc consts -- 2.5730 0.0099 0.0501 IR Inten -- 71.2808 1.5336 3.4371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 7 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 9 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 10 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.07 0.00 -0.06 11 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 12 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 13 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 14 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 15 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 16 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 17 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 18 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 19 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 20 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.21 -0.01 -0.15 21 8 0.01 0.00 0.00 -0.03 0.05 0.19 -0.20 0.01 -0.15 22 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 23 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6764 166.4579 188.1680 Red. masses -- 7.1835 15.5201 2.2293 Frc consts -- 0.0547 0.2534 0.0465 IR Inten -- 0.2328 0.9931 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.02 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 9 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 12 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 14 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 15 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 18 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 20 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 21 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.9393 241.3468 340.4163 Red. masses -- 4.0748 3.2155 3.0427 Frc consts -- 0.1183 0.1104 0.2077 IR Inten -- 4.6902 0.6180 0.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 -0.01 0.14 8 1 -0.25 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 1 0.13 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 10 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.21 0.09 0.13 -0.35 -0.03 0.00 0.33 12 1 0.15 -0.01 0.22 -0.08 0.13 0.35 -0.03 0.00 0.34 13 1 0.36 0.00 0.06 0.29 -0.01 0.08 0.28 -0.01 0.11 14 1 0.14 -0.01 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 15 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 18 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 19 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 20 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 21 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 22 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.3142 447.4757 492.4312 Red. masses -- 10.8380 7.7054 2.1138 Frc consts -- 0.9828 0.9090 0.3020 IR Inten -- 18.4897 0.2167 0.3089 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 3 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 6 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 7 1 0.07 0.00 -0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 8 1 0.07 0.00 -0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 9 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 10 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 12 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 13 1 0.18 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 14 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 15 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 16 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 17 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 -0.01 -0.01 -0.02 18 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 19 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 20 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 21 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 22 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 23 1 -0.20 -0.01 0.11 -0.08 0.18 -0.37 -0.03 0.05 -0.07 13 14 15 A A A Frequencies -- 549.6573 583.2644 600.6157 Red. masses -- 6.4120 5.5394 5.4348 Frc consts -- 1.1414 1.1103 1.1551 IR Inten -- 11.8624 0.8274 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 0.05 0.02 0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 10 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 11 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 12 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 13 1 0.04 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 14 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 15 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 16 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 17 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 18 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 19 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 20 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 21 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 22 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 23 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8947 698.3244 732.2728 Red. masses -- 7.2734 12.1329 5.9045 Frc consts -- 1.9693 3.4860 1.8654 IR Inten -- 6.6380 1.4038 5.9310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 5 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 6 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 7 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 8 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 9 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 10 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 11 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 12 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 13 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 14 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 15 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 16 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 17 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 18 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 19 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 20 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 21 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 22 1 -0.31 0.09 -0.15 0.01 -0.25 -0.14 0.41 0.19 0.20 23 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.40 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3724 800.3494 801.9597 Red. masses -- 6.3608 1.2579 1.1396 Frc consts -- 2.2415 0.4747 0.4318 IR Inten -- 2.3011 1.0242 62.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 9 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.13 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 12 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 15 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.8132 895.9514 974.0291 Red. masses -- 1.5263 1.1395 1.5950 Frc consts -- 0.6961 0.5389 0.8915 IR Inten -- 1.6595 15.7176 0.1975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.03 0.10 0.04 -0.03 2 6 0.01 0.05 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.07 -0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 7 1 0.18 0.01 0.01 -0.35 0.05 -0.18 -0.21 0.05 -0.21 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 9 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.31 -0.01 0.14 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.08 0.02 11 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 12 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 13 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 14 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.15 15 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 19 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.16 -0.31 23 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.8209 982.9328 995.2058 Red. masses -- 1.3120 1.4253 1.8996 Frc consts -- 0.7436 0.8113 1.1085 IR Inten -- 1.7818 6.1620 0.0660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.08 5 6 0.01 -0.03 -0.03 0.01 0.01 0.01 0.00 -0.04 -0.08 6 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 7 1 0.20 -0.01 0.15 0.48 -0.03 0.26 -0.10 -0.08 0.02 8 1 0.18 0.00 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 9 1 -0.38 -0.05 -0.23 0.21 0.03 0.15 -0.26 0.06 -0.14 10 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.25 -0.06 0.08 11 1 0.07 -0.16 0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 12 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.12 -0.13 0.14 13 1 0.05 -0.18 0.03 -0.02 0.03 -0.01 0.24 -0.06 -0.08 14 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 0.27 0.06 0.14 15 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 16 6 0.01 0.00 0.02 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.25 -0.18 -0.27 -0.21 -0.11 -0.21 -0.33 -0.15 -0.31 23 1 -0.24 0.18 -0.26 0.22 -0.12 0.22 0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7939 1060.4244 1071.3672 Red. masses -- 2.1770 1.6528 1.9828 Frc consts -- 1.4379 1.0950 1.3409 IR Inten -- 1.7642 2.3509 7.1524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.02 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 8 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 9 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.01 0.15 12 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 15 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 16 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 17 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 18 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 19 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 20 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 21 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 22 1 0.05 0.20 0.11 0.05 0.19 0.22 -0.56 0.30 0.08 23 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0579 1099.5212 1099.7434 Red. masses -- 1.5893 2.3039 1.8088 Frc consts -- 1.1209 1.6410 1.2889 IR Inten -- 5.2014 8.2060 13.5713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 3 6 0.03 0.00 0.00 -0.03 0.02 -0.01 0.09 -0.07 0.03 4 6 -0.03 -0.03 0.02 0.04 0.01 -0.01 -0.10 0.01 0.01 5 6 -0.03 0.03 0.02 -0.02 -0.02 0.00 0.11 0.01 -0.02 6 6 0.03 0.00 0.00 0.02 0.02 0.01 -0.10 -0.08 -0.03 7 1 0.02 -0.03 -0.01 0.04 -0.08 -0.05 -0.13 0.34 0.19 8 1 0.03 0.04 -0.01 -0.03 -0.11 0.06 0.14 0.33 -0.19 9 1 -0.03 -0.03 -0.16 -0.02 0.03 0.10 -0.05 -0.11 -0.14 10 1 -0.06 0.05 0.05 0.02 -0.04 -0.02 -0.08 0.25 0.10 11 1 0.05 -0.19 -0.01 0.06 -0.02 -0.03 -0.23 0.18 0.23 12 1 0.06 0.19 -0.01 -0.07 -0.08 0.09 0.23 0.17 -0.21 13 1 -0.06 -0.05 0.05 -0.03 -0.10 0.03 0.07 0.24 -0.10 14 1 -0.03 0.03 -0.16 -0.05 0.03 0.01 0.04 -0.11 0.17 15 6 0.10 0.02 -0.06 -0.13 0.01 0.09 0.01 0.02 0.03 16 6 0.10 -0.03 -0.06 -0.11 -0.02 0.10 -0.07 0.02 0.01 17 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.02 0.00 18 8 -0.03 0.00 0.02 0.16 0.02 -0.10 0.03 -0.06 -0.02 19 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 -0.01 20 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.01 0.00 0.00 21 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.01 0.03 -0.01 22 1 -0.27 0.55 0.16 -0.40 0.44 0.31 -0.10 -0.03 -0.08 23 1 -0.27 -0.55 0.16 -0.42 -0.37 0.23 -0.08 -0.21 0.20 34 35 36 A A A Frequencies -- 1165.4462 1170.7002 1182.0166 Red. masses -- 1.2125 1.1503 1.2220 Frc consts -- 0.9703 0.9289 1.0059 IR Inten -- 1.6713 1.5626 0.7468 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 6 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 7 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 10 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 13 1 -0.26 -0.35 0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 23 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5363 1204.0886 1208.8377 Red. masses -- 1.4149 1.1543 3.0319 Frc consts -- 1.2035 0.9860 2.6103 IR Inten -- 1.1279 34.4626 232.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.00 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 0.03 0.08 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 7 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 8 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.15 0.08 9 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 10 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 11 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 12 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 13 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 14 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 15 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 16 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 17 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 18 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 19 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 22 1 -0.07 0.00 -0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 23 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.15 40 41 42 A A A Frequencies -- 1240.3867 1306.5485 1335.6696 Red. masses -- 1.1164 2.8478 1.3216 Frc consts -- 1.0120 2.8642 1.3891 IR Inten -- 2.6955 10.9928 0.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 7 1 0.02 -0.04 -0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 8 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 9 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 10 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 12 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 13 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 14 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 15 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 16 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 22 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 23 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4385 1391.4629 1403.8889 Red. masses -- 6.2129 1.1606 1.4357 Frc consts -- 7.0872 1.3239 1.6672 IR Inten -- 197.9399 12.3791 10.5047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 -0.02 2 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 3 6 0.00 0.02 -0.01 -0.01 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 -0.03 0.00 -0.03 -0.05 0.02 -0.08 0.08 0.05 5 6 0.03 -0.02 -0.02 0.03 -0.05 -0.02 -0.08 -0.08 0.06 6 6 0.01 0.00 -0.01 0.01 0.02 0.00 0.02 0.04 0.00 7 1 0.00 0.01 0.02 -0.01 0.04 0.02 0.01 0.04 0.00 8 1 0.01 0.03 0.00 0.01 0.04 -0.03 0.01 -0.04 0.00 9 1 -0.03 0.02 0.02 -0.02 0.01 0.01 0.10 -0.04 -0.10 10 1 0.09 0.07 0.03 0.45 0.24 0.09 0.48 0.11 0.03 11 1 0.02 0.06 -0.09 0.07 0.26 -0.42 0.11 0.17 -0.41 12 1 -0.05 0.20 0.33 -0.06 0.24 0.40 0.11 -0.17 -0.42 13 1 -0.36 0.17 -0.06 -0.42 0.23 -0.08 0.48 -0.12 0.03 14 1 -0.02 0.00 0.01 0.02 0.01 -0.01 0.10 0.04 -0.10 15 6 -0.10 0.02 0.07 0.01 0.00 -0.01 0.00 0.00 0.01 16 6 -0.10 -0.02 0.07 0.01 0.00 -0.01 0.00 0.00 0.01 17 6 0.29 -0.19 -0.20 -0.03 0.02 0.02 0.02 -0.01 -0.01 18 8 -0.24 0.00 0.16 0.02 0.00 -0.02 -0.01 0.00 0.01 19 6 0.29 0.19 -0.20 -0.03 -0.02 0.02 0.02 0.01 -0.01 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.21 0.22 0.16 -0.01 0.00 -0.02 -0.04 0.02 0.00 23 1 -0.18 -0.20 0.16 0.05 0.04 -0.01 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2211 1441.4194 1479.9339 Red. masses -- 2.0966 2.3170 5.6549 Frc consts -- 2.4497 2.8363 7.2973 IR Inten -- 1.5420 3.1165 98.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 3 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 5 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 7 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 8 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 9 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 10 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 11 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 12 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 13 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 14 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1545.0013 1672.4073 1695.1893 Red. masses -- 4.5405 9.5405 8.4335 Frc consts -- 6.3858 15.7219 14.2789 IR Inten -- 2.7860 13.5021 18.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 14 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 15 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 23 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3188 2175.7420 2985.6499 Red. masses -- 13.1577 12.8776 1.0862 Frc consts -- 34.1655 35.9169 5.7047 IR Inten -- 616.7237 199.9096 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 12 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 20 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 21 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1669 3078.4594 3079.3551 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8252 5.8571 5.8773 IR Inten -- 11.2922 6.3355 2.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.14 0.36 0.04 -0.20 0.57 0.04 -0.18 0.52 11 1 0.51 0.20 0.21 -0.35 -0.12 -0.17 -0.35 -0.12 -0.17 12 1 0.51 -0.20 0.21 -0.33 0.11 -0.16 0.37 -0.13 0.18 13 1 0.00 0.14 0.36 0.04 0.19 0.53 -0.04 -0.19 -0.55 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3630 3165.3412 3179.5595 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3632 6.3606 6.4202 IR Inten -- 49.7449 10.5488 45.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 3 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 7 1 -0.06 -0.07 0.11 -0.09 -0.10 0.14 -0.31 -0.34 0.51 8 1 0.08 -0.09 -0.12 -0.08 0.09 0.13 0.31 -0.35 -0.51 9 1 -0.10 0.72 -0.07 0.09 -0.63 0.06 0.02 -0.15 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.09 0.63 0.06 0.10 0.71 0.07 -0.02 -0.15 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9294 3220.2942 3227.1023 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6023 6.6724 IR Inten -- 73.9613 52.7626 86.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 9 1 -0.02 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 -0.27 -0.42 0.50 0.27 0.42 -0.50 23 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.938572102.707012771.88376 X 0.99984 -0.00004 -0.01764 Y 0.00004 1.00000 0.00001 Z 0.01764 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03125 Rotational constants (GHZ): 1.25771 0.85829 0.65109 1 imaginary frequencies ignored. Zero-point vibrational energy 485721.5 (Joules/Mol) 116.09022 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.85 163.55 239.50 270.73 (Kelvin) 319.32 347.24 489.78 564.45 643.82 708.50 790.83 839.19 864.15 975.34 1004.73 1053.58 1112.71 1151.52 1153.84 1265.85 1289.07 1401.41 1411.18 1414.22 1431.88 1523.37 1525.71 1541.46 1574.10 1581.96 1582.28 1676.82 1684.37 1700.66 1728.74 1732.41 1739.25 1784.64 1879.83 1921.73 2001.97 2002.00 2019.88 2026.11 2073.88 2129.29 2222.91 2406.22 2439.00 3020.45 3130.40 4295.68 4328.08 4429.21 4430.50 4552.81 4554.21 4574.67 4589.59 4633.28 4643.07 Zero-point correction= 0.185002 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148860 Sum of electronic and zero-point Energies= 0.133497 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.444 99.497 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.482 27.556 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.943 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.338450D-68 -68.470506 -157.659166 Total V=0 0.420839D+17 16.624116 38.278442 Vib (Bot) 0.350057D-82 -82.455861 -189.861637 Vib (Bot) 1 0.330707D+01 0.519444 1.196064 Vib (Bot) 2 0.183134D+01 0.262768 0.605046 Vib (Bot) 3 0.180028D+01 0.255340 0.587942 Vib (Bot) 4 0.121206D+01 0.083523 0.192320 Vib (Bot) 5 0.106433D+01 0.027077 0.062347 Vib (Bot) 6 0.890524D+00 -0.050354 -0.115945 Vib (Bot) 7 0.811945D+00 -0.090474 -0.208323 Vib (Bot) 8 0.545321D+00 -0.263348 -0.606380 Vib (Bot) 9 0.456861D+00 -0.340215 -0.783375 Vib (Bot) 10 0.384017D+00 -0.415650 -0.957069 Vib (Bot) 11 0.335994D+00 -0.473669 -1.090662 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260403D+00 -0.584354 -1.345526 Vib (Bot) 14 0.248454D+00 -0.604755 -1.392499 Vib (V=0) 0.435272D+03 2.638761 6.075971 Vib (V=0) 1 0.384466D+01 0.584858 1.346685 Vib (V=0) 2 0.239837D+01 0.379916 0.874788 Vib (V=0) 3 0.236842D+01 0.374459 0.862224 Vib (V=0) 4 0.181114D+01 0.257952 0.593956 Vib (V=0) 5 0.167593D+01 0.224255 0.516366 Vib (V=0) 6 0.152129D+01 0.182212 0.419559 Vib (V=0) 7 0.145355D+01 0.162429 0.374008 Vib (V=0) 8 0.123985D+01 0.093368 0.214989 Vib (V=0) 9 0.117729D+01 0.070884 0.163216 Vib (V=0) 10 0.113045D+01 0.053252 0.122617 Vib (V=0) 11 0.110241D+01 0.042341 0.097494 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106375D+01 0.026838 0.061797 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103524D+07 6.015040 13.850141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005897 -0.000043036 0.000048055 2 6 -0.000015734 0.000041379 -0.000084684 3 6 -0.000009714 -0.000067860 -0.000071028 4 6 0.000001722 -0.000002884 -0.000008428 5 6 -0.000003617 0.000017579 0.000045937 6 6 -0.000004613 0.000016142 -0.000028567 7 1 0.000000999 -0.000011198 -0.000008437 8 1 0.000009765 -0.000003623 0.000041269 9 1 -0.000006208 0.000019928 0.000014748 10 1 -0.000007505 0.000003885 0.000008366 11 1 -0.000001974 0.000003861 0.000004642 12 1 0.000003058 0.000007055 0.000006455 13 1 -0.000015183 -0.000004064 0.000010764 14 1 -0.000005159 0.000002896 -0.000003715 15 6 0.000068767 -0.000000843 0.000091064 16 6 0.000053179 0.000102780 -0.000013448 17 6 -0.000054097 -0.000004936 -0.000007817 18 8 0.000055573 -0.000170937 0.000105960 19 6 0.000013448 0.000025753 -0.000062050 20 8 -0.000029738 0.000064384 -0.000045730 21 8 -0.000003942 0.000048560 -0.000015198 22 1 -0.000003682 -0.000015288 -0.000007843 23 1 -0.000039448 -0.000029533 -0.000020314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170937 RMS 0.000041833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131650 RMS 0.000028583 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.33024 0.00154 0.00816 0.01014 0.01155 Eigenvalues --- 0.01357 0.01414 0.01550 0.01902 0.02155 Eigenvalues --- 0.02553 0.02773 0.03472 0.03704 0.03905 Eigenvalues --- 0.04162 0.04377 0.04510 0.05193 0.06806 Eigenvalues --- 0.07425 0.07604 0.08046 0.08606 0.08671 Eigenvalues --- 0.09322 0.10173 0.10758 0.11207 0.11357 Eigenvalues --- 0.12698 0.13385 0.16640 0.17200 0.18097 Eigenvalues --- 0.21086 0.24421 0.26185 0.30215 0.31534 Eigenvalues --- 0.31691 0.32325 0.32484 0.33247 0.34904 Eigenvalues --- 0.35327 0.35588 0.36185 0.36371 0.37069 Eigenvalues --- 0.39587 0.40283 0.41438 0.42432 0.46058 Eigenvalues --- 0.47525 0.51036 0.60505 0.64343 0.73710 Eigenvalues --- 1.15573 1.17520 1.205681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A41 R8 R16 R2 R1 1 0.54218 0.32031 -0.31753 -0.26192 0.26058 R4 D43 D44 D5 D54 1 -0.22442 0.15834 -0.13740 -0.13586 -0.13233 Angle between quadratic step and forces= 74.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045923 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 -0.00003 0.00000 0.00006 0.00006 2.64040 R2 2.63268 0.00002 0.00000 -0.00019 -0.00019 2.63249 R3 2.07987 0.00000 0.00000 0.00003 0.00003 2.07989 R4 2.63258 -0.00001 0.00000 -0.00010 -0.00010 2.63249 R5 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.81663 0.00003 0.00000 0.00006 0.00006 2.81670 R7 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R8 4.53438 -0.00007 0.00000 -0.00039 -0.00039 4.53400 R9 2.87799 -0.00001 0.00000 0.00000 0.00000 2.87799 R10 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R11 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R12 2.81668 0.00003 0.00000 0.00002 0.00002 2.81670 R13 2.12803 0.00001 0.00000 0.00003 0.00003 2.12805 R14 2.12105 0.00001 0.00000 0.00003 0.00003 2.12109 R15 2.08319 0.00001 0.00000 -0.00002 -0.00002 2.08317 R16 2.66171 0.00006 0.00000 -0.00005 -0.00005 2.66166 R17 2.81416 0.00001 0.00000 0.00008 0.00008 2.81424 R18 2.06530 0.00004 0.00000 0.00003 0.00003 2.06534 R19 2.81429 0.00000 0.00000 -0.00006 -0.00006 2.81424 R20 2.06531 0.00002 0.00000 0.00003 0.00003 2.06534 R21 2.66230 0.00008 0.00000 0.00025 0.00025 2.66255 R22 2.30653 0.00004 0.00000 0.00001 0.00001 2.30654 R23 2.66288 -0.00013 0.00000 -0.00033 -0.00033 2.66255 R24 2.30657 -0.00007 0.00000 -0.00003 -0.00003 2.30654 A1 2.06309 0.00003 0.00000 0.00017 0.00017 2.06326 A2 2.10033 -0.00002 0.00000 -0.00021 -0.00021 2.10013 A3 2.10716 -0.00001 0.00000 0.00001 0.00001 2.10716 A4 2.06323 -0.00001 0.00000 0.00004 0.00004 2.06326 A5 2.09992 0.00003 0.00000 0.00020 0.00020 2.10013 A6 2.10730 -0.00002 0.00000 -0.00014 -0.00014 2.10716 A7 2.09304 -0.00002 0.00000 -0.00002 -0.00002 2.09302 A8 2.09379 0.00003 0.00000 0.00013 0.00013 2.09392 A9 2.15926 -0.00005 0.00000 -0.00009 -0.00009 2.15917 A10 2.02928 -0.00002 0.00000 -0.00021 -0.00021 2.02907 A11 1.44848 0.00006 0.00000 0.00010 0.00010 1.44858 A12 1.42408 0.00000 0.00000 0.00017 0.00017 1.42425 A13 1.98185 0.00003 0.00000 0.00015 0.00015 1.98199 A14 1.92121 0.00001 0.00000 0.00009 0.00009 1.92130 A15 1.87553 -0.00002 0.00000 -0.00007 -0.00007 1.87546 A16 1.91893 -0.00002 0.00000 -0.00003 -0.00003 1.91890 A17 1.90386 -0.00001 0.00000 -0.00008 -0.00008 1.90377 A18 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A19 1.98200 -0.00003 0.00000 0.00000 0.00000 1.98199 A20 1.90375 0.00001 0.00000 0.00003 0.00003 1.90377 A21 1.91897 0.00000 0.00000 -0.00007 -0.00007 1.91890 A22 1.87552 0.00001 0.00000 -0.00006 -0.00006 1.87546 A23 1.92122 0.00001 0.00000 0.00008 0.00008 1.92130 A24 1.85768 0.00000 0.00000 0.00002 0.00002 1.85771 A25 2.09299 -0.00002 0.00000 0.00004 0.00004 2.09303 A26 2.09373 0.00001 0.00000 0.00019 0.00019 2.09392 A27 2.02901 0.00000 0.00000 0.00007 0.00007 2.02907 A28 1.86753 -0.00002 0.00000 -0.00006 -0.00006 1.86748 A29 2.20163 0.00005 0.00000 0.00007 0.00007 2.20170 A30 2.10348 -0.00003 0.00000 -0.00019 -0.00019 2.10329 A31 1.86743 -0.00001 0.00000 0.00004 0.00004 1.86748 A32 2.20182 -0.00001 0.00000 -0.00011 -0.00011 2.20170 A33 2.10320 0.00001 0.00000 0.00009 0.00009 2.10329 A34 1.90279 -0.00001 0.00000 -0.00007 -0.00007 1.90272 A35 2.35204 -0.00002 0.00000 -0.00001 -0.00001 2.35203 A36 2.02832 0.00003 0.00000 0.00007 0.00007 2.02839 A37 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88433 A38 1.90263 0.00004 0.00000 0.00009 0.00009 1.90272 A39 2.35196 0.00003 0.00000 0.00007 0.00007 2.35203 A40 2.02856 -0.00007 0.00000 -0.00017 -0.00017 2.02839 A41 1.12204 -0.00012 0.00000 0.00003 0.00003 1.12207 D1 -0.00047 0.00002 0.00000 0.00047 0.00047 0.00000 D2 2.97162 0.00003 0.00000 0.00111 0.00111 2.97273 D3 -2.97338 0.00001 0.00000 0.00065 0.00065 -2.97273 D4 -0.00129 0.00002 0.00000 0.00129 0.00129 0.00000 D5 0.58837 0.00000 0.00000 -0.00059 -0.00059 0.58778 D6 -2.95384 0.00000 0.00000 0.00027 0.00027 -2.95357 D7 -2.72260 0.00001 0.00000 -0.00079 -0.00079 -2.72339 D8 0.01838 0.00000 0.00000 0.00007 0.00007 0.01845 D9 -0.58792 -0.00001 0.00000 0.00015 0.00015 -0.58778 D10 2.95309 0.00001 0.00000 0.00048 0.00048 2.95358 D11 1.19940 0.00003 0.00000 0.00021 0.00021 1.19960 D12 2.72392 -0.00002 0.00000 -0.00053 -0.00053 2.72339 D13 -0.01825 0.00000 0.00000 -0.00019 -0.00019 -0.01845 D14 -1.77195 0.00001 0.00000 -0.00047 -0.00047 -1.77242 D15 0.56279 0.00000 0.00000 -0.00059 -0.00059 0.56221 D16 2.72259 0.00000 0.00000 -0.00045 -0.00045 2.72214 D17 -1.54432 0.00000 0.00000 -0.00052 -0.00052 -1.54484 D18 -2.96396 -0.00001 0.00000 -0.00084 -0.00084 -2.96480 D19 -0.80416 -0.00001 0.00000 -0.00070 -0.00070 -0.80486 D20 1.21212 -0.00001 0.00000 -0.00077 -0.00077 1.21134 D21 -1.62003 0.00002 0.00000 -0.00054 -0.00054 -1.62057 D22 0.53977 0.00002 0.00000 -0.00040 -0.00040 0.53937 D23 2.55605 0.00002 0.00000 -0.00047 -0.00047 2.55557 D24 -0.10865 0.00004 0.00000 0.00001 0.00001 -0.10864 D25 2.01156 0.00005 0.00000 0.00003 0.00003 2.01159 D26 -2.21275 0.00002 0.00000 -0.00025 -0.00025 -2.21300 D27 -0.00041 0.00002 0.00000 0.00041 0.00041 0.00000 D28 -2.09150 0.00001 0.00000 0.00047 0.00047 -2.09103 D29 2.16078 0.00001 0.00000 0.00046 0.00046 2.16125 D30 -2.16145 0.00000 0.00000 0.00021 0.00021 -2.16125 D31 2.03064 0.00000 0.00000 0.00027 0.00027 2.03090 D32 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D33 2.09067 0.00001 0.00000 0.00036 0.00036 2.09103 D34 -0.00042 0.00001 0.00000 0.00042 0.00042 0.00000 D35 -2.03132 0.00001 0.00000 0.00041 0.00041 -2.03091 D36 -0.56234 -0.00001 0.00000 0.00014 0.00014 -0.56220 D37 2.96551 -0.00001 0.00000 -0.00072 -0.00072 2.96480 D38 1.54471 0.00000 0.00000 0.00013 0.00013 1.54484 D39 -1.21062 0.00000 0.00000 -0.00073 -0.00073 -1.21134 D40 -2.72231 0.00001 0.00000 0.00017 0.00017 -2.72214 D41 0.80555 0.00001 0.00000 -0.00069 -0.00069 0.80486 D42 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D43 2.64859 -0.00003 0.00000 -0.00034 -0.00034 2.64825 D44 -2.64825 0.00003 0.00000 0.00001 0.00001 -2.64825 D45 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00000 D46 0.00528 0.00000 0.00000 0.00038 0.00038 0.00566 D47 -3.12650 0.00001 0.00000 0.00073 0.00073 -3.12578 D48 2.68728 0.00000 0.00000 0.00007 0.00007 2.68735 D49 -0.44450 0.00001 0.00000 0.00041 0.00041 -0.44409 D50 -1.93527 -0.00002 0.00000 -0.00004 -0.00004 -1.93531 D51 1.75939 0.00000 0.00000 0.00039 0.00039 1.75978 D52 -0.00599 0.00000 0.00000 0.00033 0.00033 -0.00566 D53 3.12516 0.00000 0.00000 0.00061 0.00061 3.12578 D54 -2.68768 0.00003 0.00000 0.00032 0.00032 -2.68735 D55 0.44348 0.00003 0.00000 0.00061 0.00061 0.44409 D56 0.00930 0.00001 0.00000 -0.00009 -0.00009 0.00921 D57 -3.12403 0.00000 0.00000 -0.00031 -0.00031 -3.12435 D58 -0.00903 -0.00001 0.00000 -0.00017 -0.00017 -0.00921 D59 3.12479 -0.00001 0.00000 -0.00044 -0.00044 3.12435 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.612632D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,22) 2.3995 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.523 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4085 -DE/DX = 0.0001 ! ! R17 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,22) 1.0929 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4893 -DE/DX = 0.0 ! ! R20 R(16,23) 1.0929 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4088 -DE/DX = 0.0001 ! ! R22 R(17,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4091 -DE/DX = -0.0001 ! ! R24 R(19,20) 1.2206 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.2063 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2143 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3167 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9225 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9652 -DE/DX = 0.0 ! ! A9 A(2,3,22) 123.7166 -DE/DX = 0.0 ! ! A10 A(4,3,9) 116.2695 -DE/DX = 0.0 ! ! A11 A(4,3,22) 82.9916 -DE/DX = 0.0001 ! ! A12 A(9,3,22) 81.594 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5515 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.0773 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.4601 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.9465 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.083 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.4428 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.56 -DE/DX = 0.0 ! ! A20 A(4,5,12) 109.0766 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.9487 -DE/DX = 0.0 ! ! A22 A(6,5,12) 107.4596 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.0778 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.4374 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9193 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.9617 -DE/DX = 0.0 ! ! A27 A(5,6,14) 116.2534 -DE/DX = 0.0 ! ! A28 A(16,15,19) 107.0018 -DE/DX = 0.0 ! ! A29 A(16,15,22) 126.1443 -DE/DX = 0.0 ! ! A30 A(19,15,22) 120.5204 -DE/DX = 0.0 ! ! A31 A(15,16,17) 106.9961 -DE/DX = 0.0 ! ! A32 A(15,16,23) 126.1549 -DE/DX = 0.0 ! ! A33 A(17,16,23) 120.5042 -DE/DX = 0.0 ! ! A34 A(16,17,18) 109.0216 -DE/DX = 0.0 ! ! A35 A(16,17,21) 134.7619 -DE/DX = 0.0 ! ! A36 A(18,17,21) 116.2141 -DE/DX = 0.0 ! ! A37 A(17,18,19) 107.9651 -DE/DX = 0.0 ! ! A38 A(15,19,18) 109.0125 -DE/DX = 0.0 ! ! A39 A(15,19,20) 134.7573 -DE/DX = 0.0 ! ! A40 A(18,19,20) 116.2281 -DE/DX = -0.0001 ! ! A41 A(3,22,15) 64.2881 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0269 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2614 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0737 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.7109 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -169.2428 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -155.9932 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) 1.053 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -33.6855 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 169.1997 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 68.7204 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 156.0689 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -1.0459 -DE/DX = 0.0 ! ! D14 D(8,2,3,22) -101.5252 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 32.2455 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 155.993 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -88.483 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -169.8223 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -46.0748 -DE/DX = 0.0 ! ! D20 D(9,3,4,11) 69.4492 -DE/DX = 0.0 ! ! D21 D(22,3,4,5) -92.8209 -DE/DX = 0.0 ! ! D22 D(22,3,4,10) 30.9266 -DE/DX = 0.0 ! ! D23 D(22,3,4,11) 146.4506 -DE/DX = 0.0 ! ! D24 D(2,3,22,15) -6.225 -DE/DX = 0.0 ! ! D25 D(4,3,22,15) 115.2536 -DE/DX = 0.0001 ! ! D26 D(9,3,22,15) -126.7813 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.0235 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -119.8343 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 123.8037 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) -123.8422 -DE/DX = 0.0 ! ! D31 D(10,4,5,12) 116.347 -DE/DX = 0.0 ! ! D32 D(10,4,5,13) -0.015 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 119.7868 -DE/DX = 0.0 ! ! D34 D(11,4,5,12) -0.0239 -DE/DX = 0.0 ! ! D35 D(11,4,5,13) -116.386 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -32.22 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 169.9114 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 88.5054 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -69.3632 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -155.977 -DE/DX = 0.0 ! ! D41 D(13,5,6,14) 46.1544 -DE/DX = 0.0 ! ! D42 D(19,15,16,17) 0.024 -DE/DX = 0.0 ! ! D43 D(19,15,16,23) 151.753 -DE/DX = 0.0 ! ! D44 D(22,15,16,17) -151.7338 -DE/DX = 0.0 ! ! D45 D(22,15,16,23) -0.0048 -DE/DX = 0.0 ! ! D46 D(16,15,19,18) 0.3025 -DE/DX = 0.0 ! ! D47 D(16,15,19,20) -179.1353 -DE/DX = 0.0 ! ! D48 D(22,15,19,18) 153.9698 -DE/DX = 0.0 ! ! D49 D(22,15,19,20) -25.468 -DE/DX = 0.0 ! ! D50 D(16,15,22,3) -110.8828 -DE/DX = 0.0 ! ! D51 D(19,15,22,3) 100.8056 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.3432 -DE/DX = 0.0 ! ! D53 D(15,16,17,21) 179.0585 -DE/DX = 0.0 ! ! D54 D(23,16,17,18) -153.9925 -DE/DX = 0.0 ! ! D55 D(23,16,17,21) 25.4093 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.5326 -DE/DX = 0.0 ! ! D57 D(21,17,18,19) -178.9939 -DE/DX = 0.0 ! ! D58 D(17,18,19,15) -0.5176 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 00:18:21 2009.