Entering Link 1 = C:\G09W\l1.exe PID= 1504. 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 19-Feb-2010 ****************************************** %chk=E:\Module 3\diels alder\maleic_TS_exo.chk ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=1,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22186 0.68926 -0.29268 H 1.80881 1.21449 -1.06318 C 1.22499 -0.70822 -0.29267 H 1.81428 -1.23084 -1.06317 C 0.35516 -1.42577 0.50616 H 0.24598 -2.50993 0.36395 C 0.34873 1.40288 0.50607 H 0.2366 2.48641 0.35976 C -1.67291 0.62727 0.11691 H -1.94712 0.85459 -0.89207 C -1.68321 -0.89472 0.12009 H -1.97137 -1.36552 -0.79654 C -0.05773 -0.91362 1.89857 H -1.00364 -1.39451 2.036 H 0.62759 -1.25433 2.64634 C -0.06091 0.89027 1.89928 H 0.65425 1.3411 2.55518 H -1.03836 1.25994 2.1291 C -2.92394 1.10655 0.83914 C -2.91596 -1.35449 0.88553 O -3.29085 2.30377 0.96409 O -3.26456 -2.54885 1.07406 O -3.64769 -0.11651 1.38354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.1415 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.6671 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.54 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.5279 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.2 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.54 calculate D2E/DX2 analytically ! ! R14 R(8,9) 2.6761 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.522 calculate D2E/DX2 analytically ! ! R17 R(9,16) 2.4176 calculate D2E/DX2 analytically ! ! R18 R(9,18) 2.2027 calculate D2E/DX2 analytically ! ! R19 R(9,19) 1.522 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R21 R(11,13) 2.4095 calculate D2E/DX2 analytically ! ! R22 R(11,14) 2.0934 calculate D2E/DX2 analytically ! ! R23 R(11,20) 1.5222 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.8039 calculate D2E/DX2 analytically ! ! R27 R(14,20) 2.2321 calculate D2E/DX2 analytically ! ! R28 R(14,22) 2.7147 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R30 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R31 R(18,19) 2.2897 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! R33 R(19,23) 1.5219 calculate D2E/DX2 analytically ! ! R34 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R35 R(20,23) 1.5219 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3915 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6442 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1862 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.392 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1879 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6429 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0017 calculate D2E/DX2 analytically ! ! A8 A(3,5,13) 121.2482 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 114.739 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 119.7758 calculate D2E/DX2 analytically ! ! A11 A(1,7,16) 121.2712 calculate D2E/DX2 analytically ! ! A12 A(8,7,16) 114.9257 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 102.2797 calculate D2E/DX2 analytically ! ! A14 A(10,9,19) 99.783 calculate D2E/DX2 analytically ! ! A15 A(11,9,19) 107.9592 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.1045 calculate D2E/DX2 analytically ! ! A17 A(9,11,20) 107.9735 calculate D2E/DX2 analytically ! ! A18 A(12,11,20) 94.5757 calculate D2E/DX2 analytically ! ! A19 A(5,13,14) 101.7525 calculate D2E/DX2 analytically ! ! A20 A(5,13,15) 110.7477 calculate D2E/DX2 analytically ! ! A21 A(5,13,16) 109.475 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 116.6041 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.6195 calculate D2E/DX2 analytically ! ! A25 A(7,16,13) 109.3926 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 103.682 calculate D2E/DX2 analytically ! ! A27 A(7,16,18) 108.8022 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 114.8599 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 110.3149 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(9,19,21) 125.9001 calculate D2E/DX2 analytically ! ! A32 A(9,19,23) 107.9138 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 126.186 calculate D2E/DX2 analytically ! ! A34 A(11,20,22) 125.9001 calculate D2E/DX2 analytically ! ! A35 A(11,20,23) 107.9539 calculate D2E/DX2 analytically ! ! A36 A(22,20,23) 126.1458 calculate D2E/DX2 analytically ! ! A37 A(19,23,20) 107.9403 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.8654 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 169.859 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 0.731 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,16) -155.5534 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -169.0033 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,16) 34.7123 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 169.0816 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,13) -34.6304 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.6585 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,13) 155.6294 calculate D2E/DX2 analytically ! ! D13 D(3,5,13,14) 154.972 calculate D2E/DX2 analytically ! ! D14 D(3,5,13,15) -88.7394 calculate D2E/DX2 analytically ! ! D15 D(3,5,13,16) 31.0032 calculate D2E/DX2 analytically ! ! D16 D(6,5,13,14) -47.5755 calculate D2E/DX2 analytically ! ! D17 D(6,5,13,15) 68.7132 calculate D2E/DX2 analytically ! ! D18 D(6,5,13,16) -171.5443 calculate D2E/DX2 analytically ! ! D19 D(1,7,16,13) -31.1331 calculate D2E/DX2 analytically ! ! D20 D(1,7,16,17) 91.8503 calculate D2E/DX2 analytically ! ! D21 D(1,7,16,18) -151.7077 calculate D2E/DX2 analytically ! ! D22 D(8,7,16,13) 171.5077 calculate D2E/DX2 analytically ! ! D23 D(8,7,16,17) -65.5088 calculate D2E/DX2 analytically ! ! D24 D(8,7,16,18) 50.9332 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) -1.96 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,20) -106.5768 calculate D2E/DX2 analytically ! ! D27 D(19,9,11,12) 102.7161 calculate D2E/DX2 analytically ! ! D28 D(19,9,11,20) -1.9007 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,21) -69.2473 calculate D2E/DX2 analytically ! ! D30 D(10,9,19,23) 110.8607 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,21) -175.6726 calculate D2E/DX2 analytically ! ! D32 D(11,9,19,23) 4.4355 calculate D2E/DX2 analytically ! ! D33 D(9,11,20,22) 178.7746 calculate D2E/DX2 analytically ! ! D34 D(9,11,20,23) -1.3604 calculate D2E/DX2 analytically ! ! D35 D(12,11,20,22) 59.4323 calculate D2E/DX2 analytically ! ! D36 D(12,11,20,23) -120.7027 calculate D2E/DX2 analytically ! ! D37 D(5,13,16,7) 0.0685 calculate D2E/DX2 analytically ! ! D38 D(5,13,16,17) -116.0014 calculate D2E/DX2 analytically ! ! D39 D(5,13,16,18) 119.7163 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,7) -114.6868 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 129.2433 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 4.9609 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,7) 121.1092 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) 5.0393 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) -119.243 calculate D2E/DX2 analytically ! ! D46 D(9,19,23,20) -5.2768 calculate D2E/DX2 analytically ! ! D47 D(21,19,23,20) 174.8317 calculate D2E/DX2 analytically ! ! D48 D(11,20,23,19) 4.1024 calculate D2E/DX2 analytically ! ! D49 D(22,20,23,19) -176.0331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 131 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 1.221857 0.689263 -0.292675 2 1 0 1.808805 1.214493 -1.063179 3 6 0 1.224987 -0.708224 -0.292668 4 1 0 1.814277 -1.230837 -1.063169 5 6 0 0.355163 -1.425772 0.506157 6 1 0 0.245984 -2.509931 0.363946 7 6 0 0.348725 1.402879 0.506067 8 1 0 0.236600 2.486414 0.359755 9 6 0 -1.672905 0.627273 0.116907 10 1 0 -1.947124 0.854594 -0.892067 11 6 0 -1.683205 -0.894723 0.120094 12 1 0 -1.971370 -1.365515 -0.796539 13 6 0 -0.057729 -0.913616 1.898571 14 1 0 -1.003644 -1.394508 2.036004 15 1 0 0.627586 -1.254334 2.646337 16 6 0 -0.060906 0.890271 1.899278 17 1 0 0.654247 1.341104 2.555179 18 1 0 -1.038364 1.259943 2.129098 19 6 0 -2.923938 1.106549 0.839145 20 6 0 -2.915956 -1.354490 0.885526 21 8 0 -3.290849 2.303769 0.964091 22 8 0 -3.264563 -2.548850 1.074063 23 8 0 -3.647695 -0.116510 1.383539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397490 2.152062 0.000000 4 H 2.152070 2.445336 1.101843 0.000000 5 C 2.421293 3.398072 1.381880 2.151697 0.000000 6 H 3.408565 4.283740 2.153077 2.476345 1.098883 7 C 1.381882 2.151711 2.421275 3.398060 2.828659 8 H 2.150849 2.472722 3.407092 4.281558 3.916720 9 C 2.924252 3.722867 3.217000 4.123784 2.911971 10 H 3.229403 3.777011 3.586638 4.304235 3.529253 11 C 3.334482 4.247713 2.943253 3.707488 2.141496 12 H 3.830494 4.584459 3.301911 3.797414 2.667096 13 C 3.001352 4.096921 2.547366 3.518087 1.540000 14 H 3.836365 4.931702 3.295527 4.191937 2.046403 15 H 3.573307 4.609870 3.048422 3.894769 2.164250 16 C 2.547654 3.518109 3.002222 4.097744 2.734585 17 H 2.976130 3.800204 3.554676 4.588354 3.455944 18 H 3.361437 4.277742 3.855048 4.952991 3.433500 19 C 4.317726 5.101897 4.667760 5.615412 4.156445 20 C 4.763042 5.720183 4.353529 5.117402 3.293816 21 O 4.954856 5.594892 5.571743 6.531886 5.235703 22 O 5.699238 6.668555 5.041024 5.665646 3.832263 23 O 5.212628 6.126287 5.186793 6.087794 4.301957 6 7 8 9 10 6 H 0.000000 7 C 3.916739 0.000000 8 H 4.996356 1.099103 0.000000 9 C 3.685813 2.200000 2.676115 0.000000 10 H 4.208007 2.743415 2.999759 1.070000 0.000000 11 C 2.527871 3.091390 3.895534 1.522035 2.038193 12 H 2.751921 3.839744 4.587975 2.212391 2.222295 13 C 2.235070 2.733207 3.743633 2.856127 3.805791 14 H 2.366752 3.463377 4.405629 2.866782 3.810802 15 H 2.632765 3.423347 4.401651 3.902656 4.857676 16 C 3.743368 1.540000 2.237479 2.417552 3.369080 17 H 4.449567 2.072684 2.511185 3.445339 4.345956 18 H 4.356290 2.139784 2.502067 2.202686 3.180817 19 C 4.832510 3.302889 3.481788 1.521977 2.003682 20 C 3.406604 4.290130 4.996758 2.462384 2.996418 21 O 6.003421 3.777285 3.583501 2.479132 2.711277 22 O 3.581861 5.384667 6.174324 3.679305 4.145448 23 O 4.682816 4.364616 4.786554 2.461171 3.002227 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.409463 3.336143 0.000000 14 H 2.093394 2.993431 1.070000 0.000000 15 H 3.442526 4.315128 1.070000 1.747303 0.000000 16 C 2.997258 4.000734 1.803890 2.475412 2.373068 17 H 4.048734 5.045163 2.453937 3.240635 2.597175 18 H 3.015709 4.040159 2.395652 2.656309 3.060150 19 C 2.462020 3.113511 3.663142 3.372727 4.631742 20 C 1.522152 1.929173 3.064326 2.232070 3.958178 21 O 3.677934 4.278374 4.655951 4.478566 5.553754 22 O 2.479292 2.563549 3.692911 2.714700 4.392795 23 O 2.461936 3.020400 3.713286 3.008320 4.600796 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 C 3.060656 3.975324 2.289738 0.000000 20 C 3.770670 4.774967 3.450663 2.461488 0.000000 21 O 3.647613 4.361430 2.742353 1.258400 3.678257 22 O 4.771998 5.716863 4.536074 3.678743 1.258400 23 O 3.760937 4.690851 3.042875 1.521861 1.521858 21 22 23 21 O 0.000000 22 O 4.853936 0.000000 23 O 2.482141 2.481702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675795 0.581973 -0.613377 2 1 0 3.417671 1.059933 -1.273095 3 6 0 2.581858 -0.812344 -0.619360 4 1 0 3.253293 -1.379850 -1.283566 5 6 0 1.543676 -1.462375 0.020350 6 1 0 1.384655 -2.537338 -0.143085 7 6 0 1.733727 1.359867 0.032368 8 1 0 1.722976 2.447519 -0.125503 9 6 0 -0.243999 0.723386 -0.691158 10 1 0 -0.330252 0.962114 -1.730614 11 6 0 -0.360320 -0.794187 -0.696818 12 1 0 -0.524102 -1.250271 -1.650791 13 6 0 0.941661 -0.913182 1.327088 14 1 0 -0.045010 -1.326467 1.303071 15 1 0 1.467828 -1.295312 2.176809 16 6 0 1.063647 0.886558 1.335661 17 1 0 1.689384 1.291355 2.103445 18 1 0 0.089640 1.324602 1.401460 19 6 0 -1.561340 1.293135 -0.184785 20 6 0 -1.732046 -1.162169 -0.149187 21 8 0 -1.859903 2.513724 -0.117016 22 8 0 -2.189203 -2.328189 -0.026811 23 8 0 -2.448648 0.126934 0.225973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1769558 0.7552166 0.5465736 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 455.4977466104 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) = 0.147909140467 A.U. after 18 cycles Convg = 0.7537D-08 -V/T = 1.0010 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=1.24D-02 Max=1.13D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.87D-03 Max=3.67D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.45D-04 Max=1.01D-02 LinEq1: Iter= 3 NonCon= 69 RMS=1.76D-04 Max=2.18D-03 LinEq1: Iter= 4 NonCon= 69 RMS=4.91D-05 Max=6.39D-04 LinEq1: Iter= 5 NonCon= 60 RMS=1.09D-05 Max=1.51D-04 LinEq1: Iter= 6 NonCon= 19 RMS=2.85D-06 Max=4.38D-05 LinEq1: Iter= 7 NonCon= 0 RMS=5.56D-07 Max=7.14D-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 -- -1.47840 -1.41519 -1.41119 -1.33479 -1.21401 Alpha occ. eigenvalues -- -1.19310 -1.13592 -0.97987 -0.91726 -0.86159 Alpha occ. eigenvalues -- -0.78966 -0.78629 -0.66316 -0.66254 -0.65142 Alpha occ. eigenvalues -- -0.63350 -0.62513 -0.57880 -0.56880 -0.55629 Alpha occ. eigenvalues -- -0.54784 -0.53899 -0.52089 -0.51786 -0.49752 Alpha occ. eigenvalues -- -0.49022 -0.46626 -0.46205 -0.45253 -0.42816 Alpha occ. eigenvalues -- -0.41949 -0.41709 -0.35495 -0.35347 Alpha virt. eigenvalues -- -0.06749 -0.01556 0.01747 0.03444 0.03896 Alpha virt. eigenvalues -- 0.05527 0.07811 0.09782 0.10087 0.11182 Alpha virt. eigenvalues -- 0.12070 0.12400 0.12686 0.12798 0.14366 Alpha virt. eigenvalues -- 0.14682 0.14993 0.15397 0.15533 0.15768 Alpha virt. eigenvalues -- 0.16458 0.16782 0.17410 0.17781 0.17812 Alpha virt. eigenvalues -- 0.18321 0.21604 0.22027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138612 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.117438 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.052854 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.021138 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860159 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.220138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.884572 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.215574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872815 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.120927 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899640 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.912723 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.117653 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899323 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.675573 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.686426 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262059 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263060 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.283055 Mulliken atomic charges: 1 1 C -0.138612 2 H 0.140681 3 C -0.117438 4 H 0.139599 5 C -0.052854 6 H 0.136837 7 C -0.021138 8 H 0.139841 9 C -0.220138 10 H 0.115428 11 C -0.215574 12 H 0.127185 13 C -0.120927 14 H 0.100360 15 H 0.087277 16 C -0.117653 17 H 0.086621 18 H 0.100677 19 C 0.324427 20 C 0.313574 21 O -0.262059 22 O -0.263060 23 O -0.283055 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002069 3 C 0.022161 5 C 0.083983 7 C 0.118704 9 C -0.104710 11 C -0.088389 13 C 0.066710 16 C 0.069645 19 C 0.324427 20 C 0.313574 21 O -0.262059 22 O -0.263060 23 O -0.283055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.138612 2 H 0.140681 3 C -0.117438 4 H 0.139599 5 C -0.052854 6 H 0.136837 7 C -0.021138 8 H 0.139841 9 C -0.220138 10 H 0.115428 11 C -0.215574 12 H 0.127185 13 C -0.120927 14 H 0.100360 15 H 0.087277 16 C -0.117653 17 H 0.086621 18 H 0.100677 19 C 0.324427 20 C 0.313574 21 O -0.262059 22 O -0.263060 23 O -0.283055 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002069 2 H 0.000000 3 C 0.022161 4 H 0.000000 5 C 0.083983 6 H 0.000000 7 C 0.118704 8 H 0.000000 9 C -0.104710 10 H 0.000000 11 C -0.088389 12 H 0.000000 13 C 0.066710 14 H 0.000000 15 H 0.000000 16 C 0.069645 17 H 0.000000 18 H 0.000000 19 C 0.324427 20 C 0.313574 21 O -0.262059 22 O -0.263060 23 O -0.283055 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9202 Y= -0.3363 Z= -1.4578 Tot= 6.1064 N-N= 4.554977466104D+02 E-N=-7.154441828975D+02 KE=-1.454070290618D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.295 4.540 130.936 -5.305 1.523 40.512 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 0.004759839 -0.034192162 -0.018289215 2 1 0.002244599 0.001178531 0.000993688 3 6 0.004948953 0.035279373 -0.020538197 4 1 0.002257683 -0.001181765 0.000844440 5 6 -0.058808115 0.007654956 0.049251038 6 1 0.000597967 -0.002407493 0.000541436 7 6 -0.064005709 -0.019287411 0.045122343 8 1 -0.003972415 0.000760585 -0.000822476 9 6 -0.033264092 -0.069341155 -0.012665946 10 1 0.019898811 0.026749996 -0.034883037 11 6 -0.023692600 0.065487314 0.003151673 12 1 0.025002879 -0.012812135 -0.035929440 13 6 0.038702611 0.073664314 -0.044352550 14 1 -0.027321504 0.001887688 0.027634963 15 1 0.021616881 0.000879867 0.021173263 16 6 0.028414544 -0.072722166 -0.050411115 17 1 0.022352417 -0.005613260 0.028484717 18 1 -0.024222067 0.002591711 0.017597362 19 6 0.004375571 -0.001630729 0.031131910 20 6 0.000533988 0.005849254 0.040497219 21 8 0.004865225 -0.094852126 0.002415227 22 8 0.002676034 0.093798251 -0.002794880 23 8 0.052038502 -0.001741436 -0.048152423 ------------------------------------------------------------------- Cartesian Forces: Max 0.094852126 RMS 0.033790780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091419421 RMS 0.024591501 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07790 -0.01278 0.00182 0.00404 0.00478 Eigenvalues --- 0.00684 0.01196 0.01259 0.01404 0.01695 Eigenvalues --- 0.02011 0.02335 0.02417 0.02584 0.02749 Eigenvalues --- 0.02824 0.03398 0.03601 0.03817 0.04029 Eigenvalues --- 0.04215 0.04760 0.04823 0.05649 0.06406 Eigenvalues --- 0.06632 0.07471 0.08133 0.08507 0.08754 Eigenvalues --- 0.09475 0.10267 0.11438 0.11560 0.11678 Eigenvalues --- 0.13119 0.13593 0.14294 0.15449 0.16452 Eigenvalues --- 0.16673 0.21614 0.22553 0.28690 0.29624 Eigenvalues --- 0.30331 0.31758 0.33441 0.34794 0.35454 Eigenvalues --- 0.35524 0.36219 0.37768 0.39825 0.40043 Eigenvalues --- 0.41895 0.44325 0.44658 0.50227 0.61238 Eigenvalues --- 0.67983 0.86799 0.926411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 R22 1 0.49077 0.47512 0.27780 0.24448 -0.20237 R16 R18 D27 D16 R5 1 -0.15863 -0.14331 0.12500 0.12320 -0.11873 RFO step: Lambda0=1.771091679D-02 Lambda=-1.77782074D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.06745597 RMS(Int)= 0.00284797 Iteration 2 RMS(Cart)= 0.00302677 RMS(Int)= 0.00034539 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00034538 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00106 0.00000 -0.00019 -0.00019 2.08199 R2 2.64087 -0.02212 0.00000 0.00598 0.00592 2.64679 R3 2.61138 0.02284 0.00000 -0.00093 -0.00110 2.61028 R4 2.08218 0.00118 0.00000 -0.00042 -0.00042 2.08176 R5 2.61137 0.01935 0.00000 -0.01006 -0.00996 2.60142 R6 2.07659 0.00866 0.00000 -0.00180 -0.00230 2.07429 R7 4.04684 -0.02977 0.00000 0.12676 0.12577 4.17261 R8 5.04008 -0.00929 0.00000 0.03989 0.04088 5.08096 R9 2.91018 -0.04084 0.00000 -0.02145 -0.02128 2.88890 R10 4.77698 -0.01183 0.00000 0.08055 0.08151 4.85850 R11 2.07700 0.01078 0.00000 0.00440 0.00432 2.08132 R12 4.15740 -0.03044 0.00000 -0.04480 -0.04509 4.11231 R13 2.91018 -0.03746 0.00000 -0.01658 -0.01667 2.89351 R14 5.05712 -0.01586 0.00000 -0.05221 -0.05207 5.00505 R15 2.02201 0.03348 0.00000 0.01307 0.01307 2.03508 R16 2.87623 -0.06835 0.00000 -0.05423 -0.05416 2.82207 R17 4.56851 0.01053 0.00000 0.02791 0.02753 4.59604 R18 4.16247 0.02283 0.00000 0.03383 0.03418 4.19666 R19 2.87612 -0.02708 0.00000 -0.00191 -0.00210 2.87402 R20 2.02201 0.03566 0.00000 0.01052 0.00991 2.03192 R21 4.55322 0.02150 0.00000 0.01746 0.01626 4.56949 R22 3.95594 0.03767 0.00000 -0.01661 -0.01622 3.93972 R23 2.87645 -0.01631 0.00000 -0.01112 -0.01123 2.86522 R24 2.02201 0.02278 0.00000 0.01415 0.01421 2.03622 R25 2.02201 0.02836 0.00000 0.01547 0.01547 2.03747 R26 3.40886 -0.09093 0.00000 -0.11444 -0.11442 3.29444 R27 4.21800 0.00054 0.00000 0.03791 0.03679 4.25479 R28 5.13004 -0.00769 0.00000 -0.03284 -0.03197 5.09807 R29 2.02201 0.03004 0.00000 0.01472 0.01472 2.03673 R30 2.02201 0.02453 0.00000 0.01314 0.01355 2.03555 R31 4.32698 -0.00252 0.00000 -0.01496 -0.01427 4.31271 R32 2.37803 -0.09142 0.00000 -0.01835 -0.01835 2.35968 R33 2.87590 -0.08904 0.00000 -0.08246 -0.08248 2.79342 R34 2.37803 -0.08571 0.00000 -0.02204 -0.02253 2.35550 R35 2.87589 -0.09104 0.00000 -0.03527 -0.03533 2.84057 A1 2.06632 0.00395 0.00000 0.00351 0.00362 2.06994 A2 2.08819 0.00196 0.00000 0.00541 0.00553 2.09371 A3 2.11510 -0.00474 0.00000 -0.00865 -0.00891 2.10618 A4 2.06633 0.00679 0.00000 0.00311 0.00305 2.06939 A5 2.11513 -0.01072 0.00000 -0.01198 -0.01195 2.10317 A6 2.08816 0.00469 0.00000 0.00855 0.00856 2.09672 A7 2.09442 0.00058 0.00000 0.00700 0.00671 2.10113 A8 2.11618 -0.00503 0.00000 0.00733 0.00727 2.12345 A9 2.00257 0.00504 0.00000 0.00397 0.00315 2.00572 A10 2.09048 -0.00111 0.00000 -0.00043 -0.00036 2.09012 A11 2.11658 -0.00542 0.00000 -0.00475 -0.00470 2.11188 A12 2.00583 0.00569 0.00000 0.00128 0.00116 2.00699 A13 1.78512 0.01717 0.00000 0.03007 0.02985 1.81496 A14 1.74154 0.02256 0.00000 0.03146 0.03146 1.77300 A15 1.88424 -0.01285 0.00000 -0.00472 -0.00448 1.87976 A16 2.02641 -0.00540 0.00000 0.02124 0.02142 2.04783 A17 1.88449 -0.01393 0.00000 -0.00919 -0.00955 1.87495 A18 1.65066 0.02683 0.00000 0.03578 0.03596 1.68662 A19 1.77592 -0.00004 0.00000 0.01027 0.01007 1.78599 A20 1.93291 -0.00044 0.00000 -0.00633 -0.00599 1.92692 A21 1.91070 0.01911 0.00000 0.01187 0.01160 1.92230 A22 1.91063 0.01416 0.00000 0.00191 0.00176 1.91240 A23 2.03513 -0.01946 0.00000 -0.01343 -0.01341 2.02171 A24 1.89577 -0.01177 0.00000 -0.00364 -0.00343 1.89234 A25 1.90926 0.01083 0.00000 0.01775 0.01803 1.92730 A26 1.80959 0.01006 0.00000 0.00349 0.00347 1.81306 A27 1.89896 -0.00388 0.00000 -0.00353 -0.00380 1.89516 A28 2.00468 -0.01699 0.00000 -0.01506 -0.01519 1.98950 A29 1.92536 -0.00850 0.00000 -0.00639 -0.00651 1.91885 A30 1.91063 0.01004 0.00000 0.00490 0.00509 1.91572 A31 2.19737 0.02148 0.00000 0.01139 0.01140 2.20877 A32 1.88345 0.01838 0.00000 0.01028 0.01028 1.89373 A33 2.20236 -0.03985 0.00000 -0.02168 -0.02168 2.18068 A34 2.19737 0.02654 0.00000 0.03268 0.03220 2.22957 A35 1.88415 0.01493 0.00000 0.00500 0.00512 1.88927 A36 2.20166 -0.04145 0.00000 -0.03766 -0.03733 2.16433 A37 1.88391 -0.00570 0.00000 -0.00035 -0.00050 1.88341 D1 -0.00001 -0.00041 0.00000 -0.01168 -0.01171 -0.01172 D2 -2.96471 -0.00588 0.00000 -0.01051 -0.01044 -2.97515 D3 2.96460 0.00740 0.00000 -0.00935 -0.00961 2.95499 D4 -0.00011 0.00192 0.00000 -0.00818 -0.00834 -0.00844 D5 0.01276 -0.00162 0.00000 -0.01946 -0.01939 -0.00663 D6 -2.71492 -0.00060 0.00000 -0.00884 -0.00890 -2.72381 D7 -2.94966 -0.00971 0.00000 -0.02160 -0.02130 -2.97097 D8 0.60584 -0.00869 0.00000 -0.01098 -0.01081 0.59504 D9 2.95103 0.00604 0.00000 -0.03142 -0.03180 2.91923 D10 -0.60441 0.00889 0.00000 0.02113 0.02097 -0.58344 D11 -0.01149 0.00032 0.00000 -0.02966 -0.02992 -0.04141 D12 2.71625 0.00317 0.00000 0.02289 0.02286 2.73910 D13 2.70477 -0.01655 0.00000 -0.01476 -0.01463 2.69014 D14 -1.54879 -0.00050 0.00000 -0.00982 -0.00986 -1.55866 D15 0.54111 -0.00314 0.00000 -0.01070 -0.01048 0.53063 D16 -0.83035 -0.01469 0.00000 0.03583 0.03618 -0.79417 D17 1.19927 0.00137 0.00000 0.04077 0.04096 1.24023 D18 -2.99401 -0.00128 0.00000 0.03989 0.04034 -2.95368 D19 -0.54338 0.00017 0.00000 0.00345 0.00360 -0.53978 D20 1.60309 -0.00845 0.00000 -0.00311 -0.00291 1.60018 D21 -2.64780 0.00637 0.00000 0.00269 0.00298 -2.64482 D22 2.99337 0.00251 0.00000 0.01388 0.01388 3.00725 D23 -1.14334 -0.00612 0.00000 0.00733 0.00738 -1.13597 D24 0.88895 0.00871 0.00000 0.01312 0.01326 0.90221 D25 -0.03421 -0.00078 0.00000 -0.00599 -0.00569 -0.03989 D26 -1.86012 -0.02240 0.00000 -0.05355 -0.05378 -1.91389 D27 1.79273 0.02670 0.00000 0.03882 0.03949 1.83222 D28 -0.03317 0.00508 0.00000 -0.00875 -0.00860 -0.04178 D29 -1.20859 0.01738 0.00000 0.04091 0.04102 -1.16758 D30 1.93488 0.01634 0.00000 0.04295 0.04308 1.97796 D31 -3.06607 -0.00651 0.00000 -0.00270 -0.00277 -3.06883 D32 0.07741 -0.00755 0.00000 -0.00066 -0.00071 0.07671 D33 3.12021 -0.00662 0.00000 0.00747 0.00784 3.12805 D34 -0.02374 0.00066 0.00000 0.01655 0.01646 -0.00728 D35 1.03729 -0.00812 0.00000 -0.02801 -0.02806 1.00923 D36 -2.10666 -0.00084 0.00000 -0.01893 -0.01944 -2.12610 D37 0.00120 0.00323 0.00000 0.00538 0.00497 0.00617 D38 -2.02461 -0.00643 0.00000 -0.00192 -0.00224 -2.02684 D39 2.08944 0.00000 0.00000 0.00821 0.00754 2.09699 D40 -2.00166 0.00170 0.00000 -0.00790 -0.00776 -2.00942 D41 2.25572 -0.00796 0.00000 -0.01520 -0.01497 2.24076 D42 0.08658 -0.00153 0.00000 -0.00507 -0.00519 0.08140 D43 2.11375 0.00702 0.00000 0.00260 0.00255 2.11630 D44 0.08795 -0.00264 0.00000 -0.00470 -0.00466 0.08329 D45 -2.08118 0.00379 0.00000 0.00543 0.00512 -2.07606 D46 -0.09210 0.00793 0.00000 0.01114 0.01118 -0.08091 D47 3.05139 0.00680 0.00000 0.01313 0.01316 3.06455 D48 0.07160 -0.00538 0.00000 -0.01664 -0.01664 0.05496 D49 -3.07236 0.00204 0.00000 -0.00741 -0.00831 -3.08066 Item Value Threshold Converged? Maximum Force 0.091419 0.000450 NO RMS Force 0.024592 0.000300 NO Maximum Displacement 0.272839 0.001800 NO RMS Displacement 0.068751 0.001200 NO Predicted change in Energy=-4.044813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201727 0.718252 -0.283722 2 1 0 1.768818 1.276751 -1.045507 3 6 0 1.247753 -0.681435 -0.306001 4 1 0 1.840532 -1.176571 -1.091505 5 6 0 0.407563 -1.421028 0.495337 6 1 0 0.292930 -2.500505 0.332665 7 6 0 0.307180 1.380996 0.533925 8 1 0 0.168933 2.468217 0.424860 9 6 0 -1.668525 0.593275 0.073852 10 1 0 -1.896054 0.811985 -0.955783 11 6 0 -1.708591 -0.897936 0.143551 12 1 0 -1.973145 -1.427203 -0.754247 13 6 0 -0.023021 -0.928539 1.877038 14 1 0 -0.965700 -1.431334 2.017060 15 1 0 0.676878 -1.257501 2.628309 16 6 0 -0.080095 0.813684 1.902384 17 1 0 0.626770 1.265477 2.579033 18 1 0 -1.076604 1.145175 2.141914 19 6 0 -2.907390 1.122676 0.779531 20 6 0 -2.938614 -1.282285 0.942434 21 8 0 -3.261592 2.317062 0.864442 22 8 0 -3.341565 -2.429089 1.218443 23 8 0 -3.638205 -0.020882 1.365445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101739 0.000000 3 C 1.400620 2.157051 0.000000 4 H 2.156603 2.454801 1.101619 0.000000 5 C 2.411255 3.391935 1.376611 2.152028 0.000000 6 H 3.400917 4.283137 2.151417 2.485183 1.097667 7 C 1.381301 2.154497 2.417390 3.396225 2.804087 8 H 2.152007 2.478145 3.408566 4.286968 3.897197 9 C 2.895138 3.679052 3.205285 4.099255 2.923219 10 H 3.171230 3.695313 3.540627 4.234956 3.521186 11 C 3.356274 4.270303 2.998156 3.768192 2.208050 12 H 3.860594 4.625849 3.336357 3.836756 2.688730 13 C 2.980069 4.076182 2.538028 3.513773 1.528740 14 H 3.822572 4.918396 3.295198 4.195595 2.049780 15 H 3.557948 4.594746 3.044327 3.898417 2.156117 16 C 2.535988 3.510409 2.979182 4.075941 2.685429 17 H 2.970758 3.800223 3.535464 4.572709 3.406927 18 H 3.355111 4.274739 3.838154 4.935098 3.391072 19 C 4.263673 5.022093 4.658155 5.597327 4.188091 20 C 4.758995 5.714935 4.409680 5.195028 3.378764 21 O 4.878083 5.480436 5.540317 6.485590 5.250929 22 O 5.727456 6.706320 5.141990 5.810231 3.949054 23 O 5.166335 6.060729 5.206020 6.114636 4.368722 6 7 8 9 10 6 H 0.000000 7 C 3.886741 0.000000 8 H 4.971124 1.101389 0.000000 9 C 3.672297 2.176138 2.648559 0.000000 10 H 4.174247 2.719787 2.985541 1.076918 0.000000 11 C 2.571007 3.067450 3.864611 1.493377 2.041448 12 H 2.732847 3.839954 4.599249 2.204739 2.249561 13 C 2.226205 2.692014 3.699138 2.876644 3.816091 14 H 2.358911 3.424779 4.362223 2.892933 3.838728 15 H 2.638647 3.388922 4.358231 3.930845 4.873241 16 C 3.686056 1.531178 2.232168 2.432122 3.386271 17 H 4.397754 2.073150 2.509315 3.463548 4.366374 18 H 4.294181 2.134502 2.500016 2.220776 3.221528 19 C 4.854809 3.234271 3.376394 1.520866 2.032399 20 C 3.506958 4.218426 4.898061 2.425961 3.012661 21 O 6.010521 3.704267 3.461876 2.476759 2.728218 22 O 3.741558 5.319647 6.077580 3.639209 4.161890 23 O 4.761196 4.268811 4.644849 2.434141 3.019414 11 12 13 14 15 11 C 0.000000 12 H 1.075246 0.000000 13 C 2.418069 3.312900 0.000000 14 H 2.084810 2.948746 1.077521 0.000000 15 H 3.463202 4.300361 1.078185 1.761223 0.000000 16 C 2.945358 3.957638 1.743341 2.416102 2.321591 17 H 4.008221 5.012069 2.393477 3.181912 2.523957 18 H 2.926972 3.976011 2.341044 2.581915 3.013990 19 C 2.434022 3.118841 3.705616 3.438692 4.682969 20 C 1.516211 1.957513 3.082094 2.251539 3.989308 21 O 3.642487 4.277823 4.695489 4.544240 5.603595 22 O 2.483229 2.601509 3.701098 2.697784 4.416812 23 O 2.446560 3.040272 3.762329 3.091320 4.663046 16 17 18 19 20 16 C 0.000000 17 H 1.077789 0.000000 18 H 1.077168 1.762677 0.000000 19 C 3.057756 3.968487 2.282186 0.000000 20 C 3.672291 4.677768 3.286091 2.410674 0.000000 21 O 3.668705 4.377787 2.789162 1.248691 3.614650 22 O 4.649789 5.590054 4.331075 3.605022 1.246479 23 O 3.693907 4.617091 2.919657 1.478212 1.503164 21 22 23 21 O 0.000000 22 O 4.760007 0.000000 23 O 2.420501 2.430857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642705 0.692340 -0.571188 2 1 0 3.353379 1.254065 -1.198274 3 6 0 2.631078 -0.705501 -0.658598 4 1 0 3.325345 -1.195255 -1.359810 5 6 0 1.636948 -1.435594 -0.047262 6 1 0 1.504567 -2.499482 -0.282825 7 6 0 1.653115 1.363428 0.120436 8 1 0 1.582432 2.460084 0.046903 9 6 0 -0.249508 0.699586 -0.701099 10 1 0 -0.291145 0.975061 -1.741355 11 6 0 -0.365341 -0.789207 -0.716972 12 1 0 -0.498024 -1.263911 -1.672589 13 6 0 1.002153 -0.983209 1.267816 14 1 0 0.028444 -1.442512 1.223276 15 1 0 1.550977 -1.380683 2.106440 16 6 0 1.017239 0.756812 1.374304 17 1 0 1.619314 1.141236 2.181368 18 1 0 0.009980 1.128238 1.462409 19 6 0 -1.565169 1.260316 -0.183748 20 6 0 -1.727575 -1.144698 -0.154087 21 8 0 -1.876469 2.466424 -0.096436 22 8 0 -2.220510 -2.280326 -0.008921 23 8 0 -2.432914 0.131092 0.212463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2095806 0.7512885 0.5515405 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 457.1161609286 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) = 0.107741180957 A.U. after 17 cycles Convg = 0.3705D-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 0.003683548 -0.026051325 -0.016071202 2 1 0.001595489 0.000949850 0.000770698 3 6 0.001655147 0.028028320 -0.017302743 4 1 0.001624190 -0.000894246 0.000607812 5 6 -0.043485807 0.003561950 0.043498615 6 1 0.000380813 -0.002918124 0.000116578 7 6 -0.052262519 -0.017309785 0.036163955 8 1 -0.003524473 -0.000547850 -0.000688919 9 6 -0.035523226 -0.058473180 -0.016206069 10 1 0.022746987 0.024623935 -0.028362409 11 6 -0.030663666 0.060290260 -0.006505989 12 1 0.026233418 -0.014171489 -0.028434313 13 6 0.031602189 0.072963627 -0.036177300 14 1 -0.021861892 0.000450151 0.026518610 15 1 0.017826966 0.000378499 0.017745570 16 6 0.026402155 -0.068934883 -0.042641918 17 1 0.018030474 -0.005106517 0.024611388 18 1 -0.020045446 0.001755528 0.017253512 19 6 0.007347344 -0.003039048 0.029072753 20 6 0.002379805 0.012078653 0.036514450 21 8 0.000505097 -0.073531216 0.005311793 22 8 0.003050945 0.071937427 -0.006531030 23 8 0.042302465 -0.006040538 -0.039263840 ------------------------------------------------------------------- Cartesian Forces: Max 0.073531216 RMS 0.029038961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084770470 RMS 0.020646432 Search for a saddle point. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.08023 -0.01300 0.00181 0.00406 0.00656 Eigenvalues --- 0.00684 0.01203 0.01287 0.01419 0.01696 Eigenvalues --- 0.01994 0.02341 0.02431 0.02599 0.02809 Eigenvalues --- 0.02840 0.03410 0.03602 0.03808 0.03993 Eigenvalues --- 0.04217 0.04757 0.04828 0.05625 0.06400 Eigenvalues --- 0.06625 0.07457 0.08138 0.08544 0.08819 Eigenvalues --- 0.09488 0.10267 0.11438 0.11558 0.11677 Eigenvalues --- 0.13119 0.13595 0.14307 0.15455 0.16423 Eigenvalues --- 0.17274 0.21657 0.22604 0.28687 0.29629 Eigenvalues --- 0.30408 0.31749 0.33480 0.34830 0.35471 Eigenvalues --- 0.35554 0.36219 0.37820 0.39831 0.40035 Eigenvalues --- 0.41926 0.44363 0.44639 0.50257 0.61216 Eigenvalues --- 0.67987 0.86885 0.927471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 R22 1 0.50237 0.45737 0.26224 0.25627 -0.20425 R16 R18 D27 D16 D26 1 -0.15693 -0.13490 0.12888 0.12834 -0.12336 RFO step: Lambda0=1.083436145D-02 Lambda=-1.46482176D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.06627165 RMS(Int)= 0.00252567 Iteration 2 RMS(Cart)= 0.00283983 RMS(Int)= 0.00036128 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00036127 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00036127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08199 0.00077 0.00000 -0.00046 -0.00046 2.08152 R2 2.64679 -0.01686 0.00000 0.00785 0.00779 2.65457 R3 2.61028 0.01815 0.00000 -0.00984 -0.00992 2.60036 R4 2.08176 0.00084 0.00000 -0.00030 -0.00030 2.08146 R5 2.60142 0.01552 0.00000 -0.00223 -0.00222 2.59920 R6 2.07429 0.00733 0.00000 0.00389 0.00352 2.07781 R7 4.17261 -0.02190 0.00000 -0.02980 -0.03105 4.14156 R8 5.08096 -0.01004 0.00000 -0.04074 -0.03931 5.04166 R9 2.88890 -0.03378 0.00000 -0.01536 -0.01505 2.87385 R10 4.85850 -0.00868 0.00000 -0.03475 -0.03404 4.82446 R11 2.08132 0.00896 0.00000 -0.00039 -0.00058 2.08074 R12 4.11231 -0.02569 0.00000 0.12177 0.12152 4.23383 R13 2.89351 -0.03071 0.00000 -0.01789 -0.01793 2.87558 R14 5.00505 -0.01502 0.00000 0.08425 0.08457 5.08962 R15 2.03508 0.02731 0.00000 0.01019 0.01019 2.04527 R16 2.82207 -0.05516 0.00000 -0.05044 -0.05028 2.77180 R17 4.59604 0.01125 0.00000 0.02394 0.02396 4.62001 R18 4.19666 0.02209 0.00000 -0.01241 -0.01229 4.18436 R19 2.87402 -0.02071 0.00000 -0.01228 -0.01248 2.86154 R20 2.03192 0.03036 0.00000 0.01498 0.01411 2.04603 R21 4.56949 0.02104 0.00000 0.04173 0.03961 4.60909 R22 3.93972 0.03378 0.00000 0.04677 0.04733 3.98705 R23 2.86522 -0.01246 0.00000 0.00144 0.00129 2.86651 R24 2.03622 0.01952 0.00000 0.01304 0.01333 2.04955 R25 2.03747 0.02382 0.00000 0.01418 0.01418 2.05165 R26 3.29444 -0.08477 0.00000 -0.13199 -0.13210 3.16233 R27 4.25479 -0.00094 0.00000 -0.03857 -0.03853 4.21626 R28 5.09807 -0.00527 0.00000 0.03849 0.03873 5.13681 R29 2.03673 0.02514 0.00000 0.01543 0.01543 2.05215 R30 2.03555 0.02023 0.00000 0.01271 0.01298 2.04854 R31 4.31271 -0.00309 0.00000 0.01500 0.01546 4.32816 R32 2.35968 -0.07012 0.00000 -0.01762 -0.01762 2.34207 R33 2.79342 -0.07251 0.00000 -0.02845 -0.02846 2.76495 R34 2.35550 -0.06567 0.00000 -0.01339 -0.01353 2.34197 R35 2.84057 -0.07643 0.00000 -0.07574 -0.07571 2.76486 A1 2.06994 0.00384 0.00000 0.00195 0.00205 2.07199 A2 2.09371 0.00195 0.00000 0.00737 0.00749 2.10120 A3 2.10618 -0.00474 0.00000 -0.00862 -0.00889 2.09729 A4 2.06939 0.00609 0.00000 0.00366 0.00370 2.07309 A5 2.10317 -0.00957 0.00000 -0.00984 -0.01001 2.09317 A6 2.09672 0.00419 0.00000 0.00654 0.00665 2.10336 A7 2.10113 0.00054 0.00000 0.00156 0.00176 2.10289 A8 2.12345 -0.00417 0.00000 -0.00402 -0.00401 2.11944 A9 2.00572 0.00448 0.00000 0.00074 0.00055 2.00627 A10 2.09012 -0.00098 0.00000 0.00674 0.00648 2.09661 A11 2.11188 -0.00493 0.00000 0.00359 0.00354 2.11542 A12 2.00699 0.00527 0.00000 0.00603 0.00548 2.01247 A13 1.81496 0.01707 0.00000 0.03566 0.03543 1.85039 A14 1.77300 0.02078 0.00000 0.03290 0.03286 1.80586 A15 1.87976 -0.01092 0.00000 -0.00791 -0.00796 1.87181 A16 2.04783 -0.00338 0.00000 0.01126 0.01142 2.05925 A17 1.87495 -0.01157 0.00000 -0.00335 -0.00338 1.87157 A18 1.68662 0.02419 0.00000 0.03290 0.03323 1.71985 A19 1.78599 0.00054 0.00000 0.00442 0.00427 1.79026 A20 1.92692 -0.00086 0.00000 -0.00780 -0.00760 1.91932 A21 1.92230 0.01695 0.00000 0.02056 0.02039 1.94269 A22 1.91240 0.01128 0.00000 0.00162 0.00170 1.91410 A23 2.02171 -0.01675 0.00000 -0.01497 -0.01526 2.00646 A24 1.89234 -0.00992 0.00000 -0.00349 -0.00324 1.88911 A25 1.92730 0.01080 0.00000 0.01770 0.01784 1.94514 A26 1.81306 0.00864 0.00000 -0.00141 -0.00127 1.81179 A27 1.89516 -0.00372 0.00000 0.00283 0.00252 1.89768 A28 1.98950 -0.01548 0.00000 -0.01590 -0.01599 1.97350 A29 1.91885 -0.00712 0.00000 -0.00062 -0.00076 1.91808 A30 1.91572 0.00817 0.00000 -0.00175 -0.00166 1.91406 A31 2.20877 0.01937 0.00000 0.02838 0.02844 2.23721 A32 1.89373 0.01480 0.00000 0.00534 0.00523 1.89896 A33 2.18068 -0.03417 0.00000 -0.03372 -0.03367 2.14702 A34 2.22957 0.02284 0.00000 0.00839 0.00827 2.23784 A35 1.88927 0.01233 0.00000 0.00827 0.00830 1.89757 A36 2.16433 -0.03520 0.00000 -0.01663 -0.01656 2.14777 A37 1.88341 -0.00395 0.00000 -0.00059 -0.00065 1.88276 D1 -0.01172 -0.00061 0.00000 0.00752 0.00751 -0.00421 D2 -2.97515 -0.00553 0.00000 0.00448 0.00461 -2.97054 D3 2.95499 0.00641 0.00000 0.01285 0.01255 2.96754 D4 -0.00844 0.00150 0.00000 0.00981 0.00965 0.00121 D5 -0.00663 -0.00187 0.00000 0.01840 0.01856 0.01193 D6 -2.72381 -0.00137 0.00000 -0.02754 -0.02761 -2.75143 D7 -2.97097 -0.00917 0.00000 0.01357 0.01401 -2.95695 D8 0.59504 -0.00866 0.00000 -0.03237 -0.03216 0.56287 D9 2.91923 0.00500 0.00000 0.02337 0.02304 2.94227 D10 -0.58344 0.00874 0.00000 0.01788 0.01761 -0.56583 D11 -0.04141 -0.00016 0.00000 0.02061 0.02043 -0.02098 D12 2.73910 0.00358 0.00000 0.01512 0.01500 2.75411 D13 2.69014 -0.01437 0.00000 -0.01502 -0.01512 2.67501 D14 -1.55866 -0.00147 0.00000 -0.01420 -0.01421 -1.57287 D15 0.53063 -0.00352 0.00000 -0.01038 -0.01010 0.52053 D16 -0.79417 -0.01146 0.00000 -0.02001 -0.01997 -0.81414 D17 1.24023 0.00143 0.00000 -0.01919 -0.01906 1.22116 D18 -2.95368 -0.00062 0.00000 -0.01537 -0.01495 -2.96862 D19 -0.53978 0.00085 0.00000 0.01933 0.01958 -0.52020 D20 1.60018 -0.00668 0.00000 0.00894 0.00919 1.60938 D21 -2.64482 0.00536 0.00000 0.00749 0.00777 -2.63705 D22 3.00725 0.00262 0.00000 -0.02476 -0.02476 2.98249 D23 -1.13597 -0.00490 0.00000 -0.03515 -0.03515 -1.17112 D24 0.90221 0.00713 0.00000 -0.03660 -0.03657 0.86564 D25 -0.03989 -0.00126 0.00000 0.00808 0.00855 -0.03135 D26 -1.91389 -0.02191 0.00000 -0.03570 -0.03612 -1.95002 D27 1.83222 0.02489 0.00000 0.05643 0.05718 1.88940 D28 -0.04178 0.00424 0.00000 0.01265 0.01251 -0.02927 D29 -1.16758 0.01736 0.00000 0.03119 0.03131 -1.13627 D30 1.97796 0.01684 0.00000 0.03039 0.03050 2.00847 D31 -3.06883 -0.00631 0.00000 -0.01885 -0.01883 -3.08767 D32 0.07671 -0.00683 0.00000 -0.01965 -0.01964 0.05707 D33 3.12805 -0.00473 0.00000 0.00324 0.00363 3.13167 D34 -0.00728 0.00120 0.00000 -0.00108 -0.00099 -0.00828 D35 1.00923 -0.00783 0.00000 -0.02246 -0.02283 0.98640 D36 -2.12610 -0.00191 0.00000 -0.02678 -0.02745 -2.15356 D37 0.00617 0.00283 0.00000 -0.00442 -0.00469 0.00147 D38 -2.02684 -0.00562 0.00000 -0.00457 -0.00486 -2.03170 D39 2.09699 0.00050 0.00000 0.00987 0.00941 2.10639 D40 -2.00942 0.00075 0.00000 -0.01516 -0.01474 -2.02416 D41 2.24076 -0.00770 0.00000 -0.01531 -0.01491 2.22585 D42 0.08140 -0.00158 0.00000 -0.00087 -0.00064 0.08076 D43 2.11630 0.00586 0.00000 -0.00368 -0.00363 2.11267 D44 0.08329 -0.00259 0.00000 -0.00384 -0.00380 0.07950 D45 -2.07606 0.00353 0.00000 0.01061 0.01047 -2.06559 D46 -0.08091 0.00751 0.00000 0.01861 0.01872 -0.06219 D47 3.06455 0.00686 0.00000 0.01766 0.01780 3.08235 D48 0.05496 -0.00543 0.00000 -0.01100 -0.01113 0.04383 D49 -3.08066 -0.00003 0.00000 -0.01523 -0.01557 -3.09623 Item Value Threshold Converged? Maximum Force 0.084770 0.000450 NO RMS Force 0.020646 0.000300 NO Maximum Displacement 0.276029 0.001800 NO RMS Displacement 0.067211 0.001200 NO Predicted change in Energy=-3.562710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221141 0.690751 -0.298814 2 1 0 1.792167 1.223147 -1.075844 3 6 0 1.231921 -0.713946 -0.296564 4 1 0 1.807445 -1.241074 -1.073817 5 6 0 0.374896 -1.405482 0.527520 6 1 0 0.239179 -2.489969 0.407379 7 6 0 0.356210 1.376928 0.522513 8 1 0 0.221673 2.462819 0.399536 9 6 0 -1.700416 0.602232 0.086938 10 1 0 -1.901763 0.893874 -0.935705 11 6 0 -1.705009 -0.864492 0.097954 12 1 0 -1.921817 -1.378868 -0.829774 13 6 0 -0.041650 -0.852950 1.881759 14 1 0 -1.009799 -1.316138 2.038108 15 1 0 0.651377 -1.187271 2.647698 16 6 0 -0.051597 0.820452 1.878820 17 1 0 0.672164 1.251560 2.564101 18 1 0 -1.043973 1.183935 2.120087 19 6 0 -2.935181 1.060682 0.834044 20 6 0 -2.922294 -1.304141 0.889084 21 8 0 -3.337718 2.219499 1.010511 22 8 0 -3.303668 -2.458235 1.131008 23 8 0 -3.633302 -0.114071 1.356915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101495 0.000000 3 C 1.404741 2.161823 0.000000 4 H 2.162482 2.464269 1.101459 0.000000 5 C 2.406897 3.389561 1.375438 2.154880 0.000000 6 H 3.402931 4.289400 2.152982 2.492617 1.099529 7 C 1.376052 2.154150 2.410293 3.392386 2.782478 8 H 2.151012 2.485958 3.405436 4.290019 3.873450 9 C 2.948242 3.733060 3.236974 4.129191 2.920950 10 H 3.193652 3.711223 3.579603 4.281974 3.551231 11 C 3.337448 4.238665 2.967131 3.721854 2.191621 12 H 3.800451 4.541444 3.266879 3.739778 2.667929 13 C 2.955090 4.052219 2.527133 3.507880 1.520778 14 H 3.803406 4.898538 3.292209 4.198401 2.051155 15 H 3.540272 4.579987 3.038050 3.897314 2.149235 16 C 2.525623 3.505948 2.955350 4.052652 2.638691 17 H 2.968529 3.808466 3.515672 4.553738 3.360938 18 H 3.350381 4.273079 3.823853 4.920597 3.354779 19 C 4.323798 5.101166 4.668225 5.606293 4.139146 20 C 4.749605 5.698620 4.360229 5.121268 3.318503 21 O 4.983431 5.626839 5.585261 6.541612 5.211264 22 O 5.695121 6.662605 5.064788 5.697913 3.873541 23 O 5.191800 6.094438 5.173416 6.064678 4.292003 6 7 8 9 10 6 H 0.000000 7 C 3.870381 0.000000 8 H 4.952825 1.101083 0.000000 9 C 3.664207 2.240444 2.693312 0.000000 10 H 4.223493 2.730968 2.958621 1.082310 0.000000 11 C 2.552996 3.074547 3.856690 1.466772 2.049149 12 H 2.726719 3.822631 4.567748 2.194115 2.275298 13 C 2.220922 2.641629 3.641518 2.844370 3.801252 14 H 2.365820 3.378701 4.299065 2.822084 3.810946 15 H 2.624111 3.343449 4.308368 3.910337 4.867285 16 C 3.634361 1.521691 2.227179 2.444803 3.368984 17 H 4.340273 2.069693 2.520998 3.491003 4.359092 18 H 4.251755 2.133074 2.489518 2.214270 3.187131 19 C 4.781812 3.321193 3.481453 1.514262 2.056159 20 C 3.410739 4.251011 4.930940 2.402224 3.033579 21 O 5.944497 3.820101 3.619635 2.479777 2.758080 22 O 3.616132 5.336053 6.097529 3.609288 4.180104 23 O 4.641402 4.339990 4.734741 2.421152 3.044714 11 12 13 14 15 11 C 0.000000 12 H 1.082713 0.000000 13 C 2.439028 3.341262 0.000000 14 H 2.109857 3.010059 1.084574 0.000000 15 H 3.486823 4.330225 1.085688 1.774180 0.000000 16 C 2.957075 3.958689 1.673435 2.347028 2.261923 17 H 4.026228 5.016601 2.324669 3.114281 2.440352 18 H 2.953311 4.005029 2.282620 2.501650 2.962296 19 C 2.400301 3.121955 3.623840 3.287269 4.605001 20 C 1.516891 1.990229 3.080111 2.231151 3.984659 21 O 3.606868 4.282484 4.589453 4.356132 5.495392 22 O 2.482524 2.630439 3.712321 2.718280 4.422452 23 O 2.422070 3.051311 3.704236 2.965089 4.601777 16 17 18 19 20 16 C 0.000000 17 H 1.085953 0.000000 18 H 1.084038 1.773935 0.000000 19 C 3.076414 4.005306 2.290364 0.000000 20 C 3.705992 4.717777 3.351713 2.365498 0.000000 21 O 3.675579 4.407914 2.750422 1.239368 3.550121 22 O 4.678138 5.623485 4.398853 3.550598 1.239317 23 O 3.738225 4.675392 2.995309 1.463151 1.463101 21 22 23 21 O 0.000000 22 O 4.679410 0.000000 23 O 2.377586 2.377982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.675265 0.620166 -0.614956 2 1 0 3.397520 1.118793 -1.280547 3 6 0 2.605963 -0.782833 -0.624239 4 1 0 3.272691 -1.342241 -1.299332 5 6 0 1.585323 -1.423912 0.038438 6 1 0 1.410448 -2.498836 -0.112961 7 6 0 1.725313 1.354982 0.056728 8 1 0 1.674963 2.446788 -0.076714 9 6 0 -0.269899 0.699567 -0.723752 10 1 0 -0.280381 1.002142 -1.762854 11 6 0 -0.359312 -0.764473 -0.727549 12 1 0 -0.446537 -1.265686 -1.683293 13 6 0 0.979926 -0.848187 1.309185 14 1 0 -0.025385 -1.255010 1.297139 15 1 0 1.514904 -1.221633 2.176973 16 6 0 1.065378 0.823026 1.320473 17 1 0 1.687447 1.211971 2.121127 18 1 0 0.068814 1.242914 1.395927 19 6 0 -1.584336 1.228251 -0.189207 20 6 0 -1.714764 -1.133403 -0.155186 21 8 0 -1.944463 2.408291 -0.071530 22 8 0 -2.195979 -2.263666 0.008658 23 8 0 -2.425511 0.095587 0.198487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396256 0.7465029 0.5551350 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 458.4908540075 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) = 0.729470648348E-01 A.U. after 16 cycles Convg = 0.6174D-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 0.000488551 -0.018957377 -0.013030275 2 1 0.001002469 0.000651824 0.000523445 3 6 0.000080149 0.020358191 -0.014770127 4 1 0.000995600 -0.000626640 0.000468131 5 6 -0.031853971 0.002019177 0.034209422 6 1 0.000671130 -0.001876880 0.000195593 7 6 -0.038062050 -0.010849034 0.030486717 8 1 -0.003177589 -0.000513354 -0.000569792 9 6 -0.038155905 -0.053825347 -0.025693640 10 1 0.023453290 0.025462364 -0.020460828 11 6 -0.034996669 0.045598374 -0.011389202 12 1 0.028002182 -0.011563659 -0.021345695 13 6 0.028500306 0.063118548 -0.029858754 14 1 -0.017689993 0.001532952 0.025775416 15 1 0.014334012 -0.001583245 0.015023353 16 6 0.020889776 -0.061697343 -0.034313249 17 1 0.014158661 -0.003994815 0.021320826 18 1 -0.015912713 0.004078173 0.016434050 19 6 0.009923317 -0.002807385 0.026750314 20 6 0.006852192 0.007688266 0.032513657 21 8 0.000371724 -0.055455590 0.000611384 22 8 -0.001114550 0.054608447 -0.002660790 23 8 0.031240080 -0.001365647 -0.030219957 ------------------------------------------------------------------- Cartesian Forces: Max 0.063118548 RMS 0.024369478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071134561 RMS 0.016625581 Search for a saddle point. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08766 -0.01433 0.00184 0.00407 0.00681 Eigenvalues --- 0.00989 0.01213 0.01360 0.01689 0.01944 Eigenvalues --- 0.02185 0.02351 0.02472 0.02663 0.02817 Eigenvalues --- 0.02857 0.03299 0.03598 0.03757 0.03951 Eigenvalues --- 0.04206 0.04758 0.04815 0.05581 0.06401 Eigenvalues --- 0.06617 0.07437 0.08139 0.08594 0.09284 Eigenvalues --- 0.09764 0.10281 0.11442 0.11562 0.11681 Eigenvalues --- 0.13138 0.13624 0.14362 0.15458 0.16445 Eigenvalues --- 0.18768 0.21649 0.22739 0.28715 0.29626 Eigenvalues --- 0.30724 0.31761 0.33549 0.34883 0.35491 Eigenvalues --- 0.35865 0.36222 0.37941 0.39831 0.40039 Eigenvalues --- 0.42002 0.44566 0.44658 0.50382 0.61224 Eigenvalues --- 0.68009 0.86974 0.929341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 R22 1 0.49132 0.46727 0.26991 0.24404 -0.17936 R16 D27 D26 R18 D16 1 -0.15694 0.14541 -0.13722 -0.12527 0.12212 RFO step: Lambda0=3.462704199D-03 Lambda=-1.09062465D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.07106504 RMS(Int)= 0.00295899 Iteration 2 RMS(Cart)= 0.00312390 RMS(Int)= 0.00046262 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00046262 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08152 0.00047 0.00000 -0.00063 -0.00063 2.08089 R2 2.65457 -0.01134 0.00000 0.00307 0.00300 2.65758 R3 2.60036 0.01367 0.00000 0.00453 0.00435 2.60471 R4 2.08146 0.00049 0.00000 -0.00091 -0.00091 2.08054 R5 2.59920 0.01166 0.00000 -0.00479 -0.00467 2.59453 R6 2.07781 0.00522 0.00000 -0.00127 -0.00174 2.07607 R7 4.14156 -0.01722 0.00000 0.10130 0.10010 4.24167 R8 5.04166 -0.00941 0.00000 0.02042 0.02216 5.06381 R9 2.87385 -0.02665 0.00000 -0.01605 -0.01570 2.85816 R10 4.82446 -0.00667 0.00000 0.06941 0.07033 4.89479 R11 2.08074 0.00680 0.00000 0.00429 0.00403 2.08477 R12 4.23383 -0.01959 0.00000 -0.08801 -0.08868 4.14514 R13 2.87558 -0.02433 0.00000 -0.01087 -0.01094 2.86464 R14 5.08962 -0.01179 0.00000 -0.08256 -0.08213 5.00749 R15 2.04527 0.02183 0.00000 0.00966 0.00966 2.05493 R16 2.77180 -0.04143 0.00000 -0.03025 -0.03015 2.74165 R17 4.62001 0.01136 0.00000 0.03435 0.03345 4.65346 R18 4.18436 0.02013 0.00000 0.06219 0.06247 4.24684 R19 2.86154 -0.01520 0.00000 -0.00153 -0.00195 2.85959 R20 2.04603 0.02386 0.00000 0.00918 0.00819 2.05422 R21 4.60909 0.01880 0.00000 0.02764 0.02608 4.63518 R22 3.98705 0.03144 0.00000 0.01131 0.01181 3.99886 R23 2.86651 -0.00890 0.00000 -0.01022 -0.01017 2.85634 R24 2.04955 0.01694 0.00000 0.01403 0.01390 2.06344 R25 2.05165 0.02024 0.00000 0.01560 0.01560 2.06725 R26 3.16233 -0.07113 0.00000 -0.11808 -0.11805 3.04428 R27 4.21626 -0.00129 0.00000 0.03614 0.03492 4.25119 R28 5.13681 -0.00365 0.00000 -0.03646 -0.03575 5.10106 R29 2.05215 0.02130 0.00000 0.01456 0.01456 2.06671 R30 2.04854 0.01748 0.00000 0.01302 0.01382 2.06235 R31 4.32816 -0.00275 0.00000 -0.02070 -0.01936 4.30880 R32 2.34207 -0.05189 0.00000 -0.01122 -0.01122 2.33084 R33 2.76495 -0.05590 0.00000 -0.04734 -0.04739 2.71757 R34 2.34197 -0.04889 0.00000 -0.01313 -0.01353 2.32844 R35 2.76486 -0.05750 0.00000 -0.02072 -0.02078 2.74408 A1 2.07199 0.00329 0.00000 0.00511 0.00522 2.07721 A2 2.10120 0.00164 0.00000 0.00376 0.00389 2.10509 A3 2.09729 -0.00405 0.00000 -0.00798 -0.00828 2.08902 A4 2.07309 0.00505 0.00000 0.00448 0.00442 2.07751 A5 2.09317 -0.00791 0.00000 -0.01081 -0.01078 2.08239 A6 2.10336 0.00345 0.00000 0.00663 0.00664 2.11000 A7 2.10289 0.00077 0.00000 0.00620 0.00599 2.10888 A8 2.11944 -0.00349 0.00000 0.00386 0.00376 2.12320 A9 2.00627 0.00376 0.00000 0.00469 0.00402 2.01029 A10 2.09661 -0.00054 0.00000 -0.00112 -0.00108 2.09553 A11 2.11542 -0.00409 0.00000 -0.00735 -0.00720 2.10822 A12 2.01247 0.00451 0.00000 0.00171 0.00140 2.01387 A13 1.85039 0.01657 0.00000 0.03477 0.03432 1.88471 A14 1.80586 0.01906 0.00000 0.03400 0.03387 1.83972 A15 1.87181 -0.00803 0.00000 -0.00149 -0.00122 1.87058 A16 2.05925 -0.00169 0.00000 0.01755 0.01760 2.07684 A17 1.87157 -0.00895 0.00000 -0.00606 -0.00647 1.86510 A18 1.71985 0.02228 0.00000 0.03793 0.03822 1.75806 A19 1.79026 0.00073 0.00000 0.00710 0.00682 1.79708 A20 1.91932 -0.00126 0.00000 -0.00899 -0.00859 1.91072 A21 1.94269 0.01451 0.00000 0.01459 0.01429 1.95698 A22 1.91410 0.00876 0.00000 -0.00124 -0.00137 1.91273 A23 2.00646 -0.01420 0.00000 -0.01210 -0.01208 1.99437 A24 1.88911 -0.00759 0.00000 0.00047 0.00074 1.88985 A25 1.94514 0.00944 0.00000 0.01847 0.01870 1.96384 A26 1.81179 0.00739 0.00000 0.00579 0.00576 1.81755 A27 1.89768 -0.00351 0.00000 -0.01000 -0.01042 1.88726 A28 1.97350 -0.01314 0.00000 -0.01283 -0.01292 1.96059 A29 1.91808 -0.00519 0.00000 -0.00212 -0.00220 1.91589 A30 1.91406 0.00595 0.00000 0.00091 0.00127 1.91533 A31 2.23721 0.01740 0.00000 0.01608 0.01608 2.25328 A32 1.89896 0.01076 0.00000 0.00396 0.00397 1.90292 A33 2.14702 -0.02816 0.00000 -0.02005 -0.02006 2.12696 A34 2.23784 0.01971 0.00000 0.02990 0.02951 2.26734 A35 1.89757 0.00888 0.00000 0.00351 0.00363 1.90121 A36 2.14777 -0.02860 0.00000 -0.03342 -0.03318 2.11459 A37 1.88276 -0.00215 0.00000 0.00066 0.00053 1.88329 D1 -0.00421 -0.00057 0.00000 -0.01197 -0.01197 -0.01618 D2 -2.97054 -0.00470 0.00000 -0.01459 -0.01447 -2.98500 D3 2.96754 0.00543 0.00000 -0.00571 -0.00600 2.96154 D4 0.00121 0.00130 0.00000 -0.00832 -0.00850 -0.00729 D5 0.01193 -0.00144 0.00000 -0.02411 -0.02393 -0.01199 D6 -2.75143 -0.00202 0.00000 -0.00352 -0.00360 -2.75502 D7 -2.95695 -0.00769 0.00000 -0.03060 -0.03009 -2.98704 D8 0.56287 -0.00827 0.00000 -0.01000 -0.00976 0.55311 D9 2.94227 0.00398 0.00000 -0.02659 -0.02693 2.91534 D10 -0.56583 0.00813 0.00000 0.02213 0.02193 -0.54390 D11 -0.02098 -0.00036 0.00000 -0.02899 -0.02921 -0.05019 D12 2.75411 0.00379 0.00000 0.01973 0.01965 2.77376 D13 2.67501 -0.01275 0.00000 -0.01530 -0.01514 2.65987 D14 -1.57287 -0.00287 0.00000 -0.01692 -0.01693 -1.58980 D15 0.52053 -0.00386 0.00000 -0.01287 -0.01252 0.50801 D16 -0.81414 -0.00930 0.00000 0.03122 0.03153 -0.78261 D17 1.22116 0.00058 0.00000 0.02959 0.02975 1.25091 D18 -2.96862 -0.00040 0.00000 0.03365 0.03416 -2.93447 D19 -0.52020 0.00165 0.00000 0.00258 0.00272 -0.51748 D20 1.60938 -0.00451 0.00000 0.00065 0.00094 1.61032 D21 -2.63705 0.00446 0.00000 0.00015 0.00062 -2.63643 D22 2.98249 0.00203 0.00000 0.02270 0.02255 3.00504 D23 -1.17112 -0.00413 0.00000 0.02077 0.02077 -1.15035 D24 0.86564 0.00484 0.00000 0.02027 0.02044 0.88608 D25 -0.03135 -0.00098 0.00000 -0.00978 -0.00934 -0.04069 D26 -1.95002 -0.02182 0.00000 -0.06215 -0.06253 -2.01254 D27 1.88940 0.02436 0.00000 0.04308 0.04431 1.93371 D28 -0.02927 0.00353 0.00000 -0.00929 -0.00887 -0.03814 D29 -1.13627 0.01735 0.00000 0.04823 0.04849 -1.08778 D30 2.00847 0.01704 0.00000 0.05205 0.05220 2.06067 D31 -3.08767 -0.00625 0.00000 -0.00459 -0.00483 -3.09250 D32 0.05707 -0.00656 0.00000 -0.00077 -0.00113 0.05594 D33 3.13167 -0.00328 0.00000 0.00738 0.00775 3.13942 D34 -0.00828 0.00146 0.00000 0.01697 0.01667 0.00839 D35 0.98640 -0.00840 0.00000 -0.02757 -0.02787 0.95853 D36 -2.15356 -0.00366 0.00000 -0.01798 -0.01894 -2.17250 D37 0.00147 0.00231 0.00000 0.00667 0.00616 0.00764 D38 -2.03170 -0.00484 0.00000 -0.00472 -0.00517 -2.03687 D39 2.10639 0.00058 0.00000 0.00474 0.00380 2.11019 D40 -2.02416 0.00048 0.00000 -0.00480 -0.00463 -2.02880 D41 2.22585 -0.00667 0.00000 -0.01619 -0.01596 2.20988 D42 0.08076 -0.00124 0.00000 -0.00674 -0.00700 0.07376 D43 2.11267 0.00476 0.00000 0.00486 0.00487 2.11754 D44 0.07950 -0.00238 0.00000 -0.00653 -0.00646 0.07304 D45 -2.06559 0.00304 0.00000 0.00292 0.00250 -2.06309 D46 -0.06219 0.00743 0.00000 0.01150 0.01171 -0.05048 D47 3.08235 0.00704 0.00000 0.01500 0.01502 3.09737 D48 0.04383 -0.00551 0.00000 -0.01726 -0.01725 0.02658 D49 -3.09623 -0.00112 0.00000 -0.00834 -0.00932 -3.10555 Item Value Threshold Converged? Maximum Force 0.071135 0.000450 NO RMS Force 0.016626 0.000300 NO Maximum Displacement 0.266219 0.001800 NO RMS Displacement 0.072036 0.001200 NO Predicted change in Energy=-2.940958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181496 0.720158 -0.293524 2 1 0 1.727813 1.288796 -1.062123 3 6 0 1.240992 -0.684772 -0.313373 4 1 0 1.819698 -1.183915 -1.105903 5 6 0 0.420364 -1.404127 0.519775 6 1 0 0.288031 -2.486133 0.383039 7 6 0 0.297287 1.354184 0.552667 8 1 0 0.139210 2.443025 0.471922 9 6 0 -1.685166 0.571843 0.033694 10 1 0 -1.831155 0.854375 -1.006186 11 6 0 -1.723216 -0.876245 0.114063 12 1 0 -1.917449 -1.449176 -0.789097 13 6 0 -0.008315 -0.868636 1.867755 14 1 0 -0.969968 -1.359201 2.031688 15 1 0 0.703859 -1.192772 2.632253 16 6 0 -0.074017 0.740856 1.888302 17 1 0 0.641751 1.177069 2.590782 18 1 0 -1.084444 1.065890 2.142139 19 6 0 -2.902601 1.092226 0.766440 20 6 0 -2.934644 -1.237705 0.942591 21 8 0 -3.289202 2.255312 0.904705 22 8 0 -3.365661 -2.344049 1.271886 23 8 0 -3.614678 -0.017763 1.339964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101161 0.000000 3 C 1.406330 2.166240 0.000000 4 H 2.166277 2.474805 1.100976 0.000000 5 C 2.398617 3.385803 1.372966 2.156261 0.000000 6 H 3.396516 4.290869 2.153607 2.501744 1.098611 7 C 1.378352 2.158293 2.407893 3.392719 2.761251 8 H 2.154191 2.491826 3.407892 4.297472 3.857709 9 C 2.889087 3.655580 3.203426 4.082333 2.928137 10 H 3.098704 3.585820 3.505289 4.182499 3.535353 11 C 3.339459 4.240333 3.000982 3.759684 2.244593 12 H 3.815111 4.567163 3.284262 3.759920 2.679654 13 C 2.934459 4.031482 2.520297 3.504808 1.512471 14 H 3.789346 4.884832 3.292796 4.202076 2.054488 15 H 3.528117 4.566736 3.036987 3.901152 2.141870 16 C 2.517361 3.500263 2.934116 4.031893 2.591955 17 H 2.969733 3.812575 3.501379 4.541727 3.316723 18 H 3.344618 4.269165 3.808150 4.903615 3.316247 19 C 4.235777 4.982270 4.636063 5.566561 4.163498 20 C 4.722692 5.669268 4.395351 5.177160 3.385638 21 O 4.876433 5.474761 5.536287 6.478556 5.224992 22 O 5.702325 6.677472 5.146600 5.821317 3.972796 23 O 5.120166 6.001611 5.172616 6.072448 4.344684 6 7 8 9 10 6 H 0.000000 7 C 3.844072 0.000000 8 H 4.932205 1.103215 0.000000 9 C 3.656059 2.193515 2.649852 0.000000 10 H 4.192837 2.685162 2.931033 1.087422 0.000000 11 C 2.590213 3.041319 3.822859 1.450816 2.064378 12 H 2.704316 3.816309 4.579219 2.194415 2.315367 13 C 2.215513 2.600727 3.596834 2.872384 3.814584 14 H 2.360207 3.340045 4.256768 2.869219 3.856195 15 H 2.627672 3.313150 4.266718 3.946368 4.884193 16 C 3.579155 1.515902 2.224630 2.462506 3.387990 17 H 4.291653 2.074593 2.518880 3.509920 4.376936 18 H 4.194637 2.125726 2.486655 2.247330 3.242571 19 C 4.809551 3.217701 3.341259 1.513230 2.084892 20 C 3.501043 4.161166 4.818494 2.379444 3.064673 21 O 5.962385 3.714682 3.460715 2.483075 2.782092 22 O 3.762938 5.254654 5.986664 3.586029 4.215950 23 O 4.715898 4.219661 4.571723 2.403537 3.073434 11 12 13 14 15 11 C 0.000000 12 H 1.087049 0.000000 13 C 2.452831 3.322752 0.000000 14 H 2.116107 2.977018 1.091927 0.000000 15 H 3.511718 4.317712 1.093944 1.786078 0.000000 16 C 2.912524 3.919559 1.610964 2.287691 2.213023 17 H 3.992906 4.987008 2.265008 3.056614 2.371017 18 H 2.879759 3.951152 2.230634 2.430303 2.922292 19 C 2.385670 3.138303 3.665347 3.368296 4.659295 20 C 1.511512 2.019442 3.091203 2.249631 4.011942 21 O 3.589440 4.298128 4.631494 4.440005 5.551418 22 O 2.488498 2.673156 3.715329 2.699364 4.442637 23 O 2.411939 3.076106 3.742780 3.045066 4.658371 16 17 18 19 20 16 C 0.000000 17 H 1.093656 0.000000 18 H 1.091349 1.787005 0.000000 19 C 3.063156 3.987211 2.280118 0.000000 20 C 3.604478 4.619336 3.188841 2.336801 0.000000 21 O 3.687608 4.411106 2.794088 1.233429 3.511171 22 O 4.553188 5.495189 4.193921 3.503981 1.232155 23 O 3.662302 4.594491 2.867032 1.438074 1.452106 21 22 23 21 O 0.000000 22 O 4.614628 0.000000 23 O 2.337147 2.340567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.620764 0.730300 -0.572739 2 1 0 3.306979 1.317459 -1.202747 3 6 0 2.638416 -0.672637 -0.668765 4 1 0 3.326907 -1.150721 -1.382603 5 6 0 1.666306 -1.402352 -0.030366 6 1 0 1.524970 -2.468717 -0.253605 7 6 0 1.626504 1.352640 0.151135 8 1 0 1.518805 2.449897 0.112250 9 6 0 -0.263146 0.683071 -0.739040 10 1 0 -0.221990 1.028519 -1.769311 11 6 0 -0.359911 -0.764422 -0.755410 12 1 0 -0.416409 -1.277955 -1.711844 13 6 0 1.032709 -0.924961 1.257354 14 1 0 0.042196 -1.383558 1.227743 15 1 0 1.594590 -1.320147 2.108724 16 6 0 1.015279 0.682266 1.365614 17 1 0 1.615182 1.048892 2.203340 18 1 0 -0.012774 1.034364 1.466498 19 6 0 -1.570031 1.212132 -0.189487 20 6 0 -1.704910 -1.120643 -0.164858 21 8 0 -1.937577 2.380810 -0.046493 22 8 0 -2.220135 -2.224693 0.019058 23 8 0 -2.403579 0.102583 0.187551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611546 0.7497226 0.5626799 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 460.1018846446 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) = 0.446058284251E-01 A.U. after 16 cycles Convg = 0.8760D-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 0.000339040 -0.014756854 -0.011297044 2 1 0.000649755 0.000501717 0.000401441 3 6 -0.001615183 0.016792702 -0.012723833 4 1 0.000721707 -0.000469657 0.000390094 5 6 -0.024286095 -0.001351509 0.027772792 6 1 0.000930647 -0.002236497 0.000078175 7 6 -0.030582288 -0.008631300 0.022867775 8 1 -0.002779119 -0.001766337 -0.000565243 9 6 -0.036589747 -0.041546451 -0.027198320 10 1 0.023687625 0.021914180 -0.015083771 11 6 -0.035788682 0.038709060 -0.017333622 12 1 0.027304033 -0.011365436 -0.014885560 13 6 0.022558817 0.047570761 -0.022471745 14 1 -0.013316003 -0.000641609 0.024286547 15 1 0.011241231 -0.002594931 0.012208027 16 6 0.019087160 -0.043816896 -0.026654129 17 1 0.010686286 -0.002348910 0.017800497 18 1 -0.012756573 0.003682696 0.016175284 19 6 0.012674673 -0.000265729 0.022993359 20 6 0.008259608 0.009077657 0.027430376 21 8 -0.002003784 -0.040265673 0.002145932 22 8 -0.000696959 0.038981408 -0.004284438 23 8 0.022273850 -0.005172392 -0.022052595 ------------------------------------------------------------------- Cartesian Forces: Max 0.047570761 RMS 0.019752690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050736763 RMS 0.012918923 Search for a saddle point. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08817 -0.01242 0.00184 0.00403 0.00684 Eigenvalues --- 0.01047 0.01216 0.01372 0.01690 0.01797 Eigenvalues --- 0.02329 0.02348 0.02575 0.02784 0.02827 Eigenvalues --- 0.03043 0.03468 0.03678 0.03862 0.04079 Eigenvalues --- 0.04319 0.04748 0.04838 0.05555 0.06400 Eigenvalues --- 0.06609 0.07419 0.08117 0.08618 0.09364 Eigenvalues --- 0.10229 0.10953 0.11483 0.11592 0.11726 Eigenvalues --- 0.13141 0.13613 0.14499 0.15443 0.16397 Eigenvalues --- 0.19653 0.21738 0.22913 0.28705 0.29642 Eigenvalues --- 0.30922 0.31746 0.33553 0.34904 0.35495 Eigenvalues --- 0.35928 0.36221 0.38023 0.39824 0.40019 Eigenvalues --- 0.42030 0.44616 0.44780 0.50372 0.61177 Eigenvalues --- 0.68073 0.87093 0.930641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 R22 1 0.48130 0.47344 0.27591 0.24263 -0.16706 R16 D27 D26 D36 D35 1 -0.15614 0.15209 -0.14204 -0.12258 -0.12042 RFO step: Lambda0=2.391998981D-03 Lambda=-7.97143264D-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)= 0.08220643 RMS(Int)= 0.00435077 Iteration 2 RMS(Cart)= 0.00491188 RMS(Int)= 0.00071546 Iteration 3 RMS(Cart)= 0.00002422 RMS(Int)= 0.00071541 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00071541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08089 0.00030 0.00000 -0.00042 -0.00042 2.08047 R2 2.65758 -0.00804 0.00000 0.00348 0.00338 2.66096 R3 2.60471 0.01132 0.00000 -0.00430 -0.00445 2.60026 R4 2.08054 0.00031 0.00000 -0.00041 -0.00041 2.08013 R5 2.59453 0.01015 0.00000 0.00432 0.00437 2.59890 R6 2.07607 0.00427 0.00000 0.00446 0.00380 2.07987 R7 4.24167 -0.01310 0.00000 -0.07297 -0.07550 4.16617 R8 5.06381 -0.01040 0.00000 -0.07108 -0.06790 4.99591 R9 2.85816 -0.02056 0.00000 -0.01286 -0.01198 2.84618 R10 4.89479 -0.00434 0.00000 -0.05557 -0.05430 4.84049 R11 2.08477 0.00481 0.00000 -0.00132 -0.00160 2.08317 R12 4.14514 -0.01676 0.00000 0.09721 0.09681 4.24195 R13 2.86464 -0.01864 0.00000 -0.01595 -0.01604 2.84860 R14 5.00749 -0.01043 0.00000 0.07422 0.07471 5.08221 R15 2.05493 0.01694 0.00000 0.00587 0.00587 2.06080 R16 2.74165 -0.02978 0.00000 -0.02664 -0.02637 2.71528 R17 4.65346 0.01047 0.00000 0.03130 0.03102 4.68449 R18 4.24684 0.01997 0.00000 0.01829 0.01858 4.26542 R19 2.85959 -0.01117 0.00000 -0.01036 -0.01078 2.84881 R20 2.05422 0.01941 0.00000 0.01287 0.01104 2.06526 R21 4.63518 0.01750 0.00000 0.05905 0.05499 4.69017 R22 3.99886 0.02910 0.00000 0.09777 0.09850 4.09737 R23 2.85634 -0.00620 0.00000 -0.00195 -0.00219 2.85415 R24 2.06344 0.01420 0.00000 0.01195 0.01239 2.07583 R25 2.06725 0.01662 0.00000 0.01304 0.01304 2.08029 R26 3.04428 -0.05074 0.00000 -0.06867 -0.06887 2.97541 R27 4.25119 -0.00181 0.00000 -0.04592 -0.04559 4.20559 R28 5.10106 -0.00269 0.00000 0.04349 0.04368 5.14474 R29 2.06671 0.01749 0.00000 0.01454 0.01454 2.08125 R30 2.06235 0.01395 0.00000 0.01079 0.01147 2.07382 R31 4.30880 -0.00333 0.00000 0.00562 0.00677 4.31557 R32 2.33084 -0.03710 0.00000 -0.00916 -0.00916 2.32168 R33 2.71757 -0.03981 0.00000 -0.01350 -0.01350 2.70407 R34 2.32844 -0.03439 0.00000 -0.00651 -0.00663 2.32181 R35 2.74408 -0.04411 0.00000 -0.03579 -0.03576 2.70832 A1 2.07721 0.00237 0.00000 0.00016 0.00029 2.07750 A2 2.10509 0.00101 0.00000 0.00322 0.00337 2.10846 A3 2.08902 -0.00268 0.00000 -0.00228 -0.00264 2.08637 A4 2.07751 0.00378 0.00000 0.00235 0.00236 2.07987 A5 2.08239 -0.00574 0.00000 -0.00371 -0.00386 2.07853 A6 2.11000 0.00243 0.00000 0.00209 0.00220 2.11220 A7 2.10888 0.00085 0.00000 0.00119 0.00144 2.11032 A8 2.12320 -0.00291 0.00000 -0.00585 -0.00579 2.11741 A9 2.01029 0.00304 0.00000 0.00118 0.00085 2.01115 A10 2.09553 -0.00028 0.00000 0.00566 0.00544 2.10097 A11 2.10822 -0.00317 0.00000 0.00472 0.00483 2.11305 A12 2.01387 0.00345 0.00000 0.00417 0.00356 2.01742 A13 1.88471 0.01510 0.00000 0.04372 0.04304 1.92775 A14 1.83972 0.01634 0.00000 0.03765 0.03735 1.87707 A15 1.87058 -0.00639 0.00000 -0.00535 -0.00538 1.86520 A16 2.07684 -0.00108 0.00000 0.00564 0.00590 2.08274 A17 1.86510 -0.00626 0.00000 0.00229 0.00218 1.86728 A18 1.75806 0.01876 0.00000 0.03704 0.03783 1.79590 A19 1.79708 0.00076 0.00000 0.00491 0.00458 1.80166 A20 1.91072 -0.00138 0.00000 -0.00724 -0.00677 1.90395 A21 1.95698 0.01147 0.00000 0.01768 0.01717 1.97415 A22 1.91273 0.00640 0.00000 0.00023 0.00042 1.91315 A23 1.99437 -0.01114 0.00000 -0.01558 -0.01597 1.97840 A24 1.88985 -0.00545 0.00000 -0.00004 0.00051 1.89036 A25 1.96384 0.00706 0.00000 0.00856 0.00875 1.97259 A26 1.81755 0.00649 0.00000 0.00601 0.00610 1.82365 A27 1.88726 -0.00318 0.00000 0.00052 0.00003 1.88729 A28 1.96059 -0.01032 0.00000 -0.01277 -0.01283 1.94776 A29 1.91589 -0.00342 0.00000 0.00400 0.00383 1.91972 A30 1.91533 0.00406 0.00000 -0.00624 -0.00588 1.90944 A31 2.25328 0.01451 0.00000 0.02537 0.02542 2.27871 A32 1.90292 0.00770 0.00000 0.00368 0.00358 1.90650 A33 2.12696 -0.02221 0.00000 -0.02905 -0.02900 2.09796 A34 2.26734 0.01601 0.00000 0.01278 0.01272 2.28006 A35 1.90121 0.00642 0.00000 0.00071 0.00070 1.90190 A36 2.11459 -0.02246 0.00000 -0.01347 -0.01340 2.10119 A37 1.88329 -0.00109 0.00000 0.00015 0.00009 1.88337 D1 -0.01618 -0.00049 0.00000 0.00962 0.00957 -0.00661 D2 -2.98500 -0.00378 0.00000 0.00466 0.00480 -2.98020 D3 2.96154 0.00440 0.00000 0.01748 0.01699 2.97853 D4 -0.00729 0.00111 0.00000 0.01252 0.01222 0.00493 D5 -0.01199 -0.00111 0.00000 0.02004 0.02025 0.00826 D6 -2.75502 -0.00188 0.00000 -0.02320 -0.02335 -2.77837 D7 -2.98704 -0.00620 0.00000 0.01235 0.01300 -2.97404 D8 0.55311 -0.00696 0.00000 -0.03090 -0.03060 0.52251 D9 2.91534 0.00273 0.00000 0.02958 0.02906 2.94440 D10 -0.54390 0.00702 0.00000 0.01667 0.01627 -0.52764 D11 -0.05019 -0.00074 0.00000 0.02452 0.02420 -0.02599 D12 2.77376 0.00355 0.00000 0.01161 0.01141 2.78516 D13 2.65987 -0.01088 0.00000 -0.02254 -0.02276 2.63711 D14 -1.58980 -0.00375 0.00000 -0.02291 -0.02291 -1.61271 D15 0.50801 -0.00413 0.00000 -0.01644 -0.01576 0.49225 D16 -0.78261 -0.00711 0.00000 -0.03468 -0.03468 -0.81729 D17 1.25091 0.00001 0.00000 -0.03505 -0.03483 1.21608 D18 -2.93447 -0.00037 0.00000 -0.02858 -0.02768 -2.96215 D19 -0.51748 0.00181 0.00000 0.01942 0.01965 -0.49783 D20 1.61032 -0.00264 0.00000 0.01251 0.01286 1.62319 D21 -2.63643 0.00378 0.00000 0.00858 0.00916 -2.62727 D22 3.00504 0.00180 0.00000 -0.02223 -0.02237 2.98267 D23 -1.15035 -0.00265 0.00000 -0.02913 -0.02915 -1.17950 D24 0.88608 0.00378 0.00000 -0.03306 -0.03286 0.85322 D25 -0.04069 -0.00128 0.00000 0.00660 0.00749 -0.03320 D26 -2.01254 -0.02002 0.00000 -0.04547 -0.04635 -2.05889 D27 1.93371 0.02164 0.00000 0.06820 0.06990 2.00362 D28 -0.03814 0.00290 0.00000 0.01612 0.01607 -0.02207 D29 -1.08778 0.01625 0.00000 0.04139 0.04171 -1.04607 D30 2.06067 0.01626 0.00000 0.04045 0.04073 2.10139 D31 -3.09250 -0.00573 0.00000 -0.02362 -0.02369 -3.11619 D32 0.05594 -0.00572 0.00000 -0.02455 -0.02467 0.03127 D33 3.13942 -0.00231 0.00000 -0.00009 0.00058 3.14000 D34 0.00839 0.00153 0.00000 -0.00247 -0.00234 0.00606 D35 0.95853 -0.00773 0.00000 -0.02611 -0.02712 0.93141 D36 -2.17250 -0.00389 0.00000 -0.02849 -0.03004 -2.20254 D37 0.00764 0.00212 0.00000 -0.00057 -0.00112 0.00652 D38 -2.03687 -0.00394 0.00000 -0.00537 -0.00604 -2.04291 D39 2.11019 0.00039 0.00000 0.00852 0.00748 2.11766 D40 -2.02880 0.00060 0.00000 -0.00882 -0.00813 -2.03693 D41 2.20988 -0.00546 0.00000 -0.01362 -0.01305 2.19684 D42 0.07376 -0.00114 0.00000 0.00027 0.00047 0.07422 D43 2.11754 0.00394 0.00000 0.00147 0.00163 2.11918 D44 0.07304 -0.00212 0.00000 -0.00333 -0.00328 0.06976 D45 -2.06309 0.00221 0.00000 0.01055 0.01023 -2.05286 D46 -0.05048 0.00662 0.00000 0.02275 0.02303 -0.02745 D47 3.09737 0.00647 0.00000 0.02165 0.02193 3.11930 D48 0.02658 -0.00507 0.00000 -0.01280 -0.01304 0.01353 D49 -3.10555 -0.00188 0.00000 -0.01511 -0.01578 -3.12133 Item Value Threshold Converged? Maximum Force 0.050737 0.000450 NO RMS Force 0.012919 0.000300 NO Maximum Displacement 0.330924 0.001800 NO RMS Displacement 0.084280 0.001200 NO Predicted change in Energy=-2.158889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183915 0.680232 -0.315759 2 1 0 1.732596 1.212806 -1.107829 3 6 0 1.199937 -0.727722 -0.301507 4 1 0 1.754779 -1.265879 -1.085220 5 6 0 0.366136 -1.397194 0.563350 6 1 0 0.215672 -2.483988 0.476137 7 6 0 0.342271 1.357774 0.536265 8 1 0 0.200303 2.445883 0.431011 9 6 0 -1.710346 0.592797 0.045914 10 1 0 -1.825747 0.970836 -0.970460 11 6 0 -1.705225 -0.844053 0.049593 12 1 0 -1.841030 -1.382328 -0.891802 13 6 0 -0.035481 -0.797506 1.885286 14 1 0 -1.024971 -1.237137 2.070477 15 1 0 0.669138 -1.132971 2.661705 16 6 0 -0.044511 0.776936 1.872426 17 1 0 0.692782 1.192347 2.577269 18 1 0 -1.044515 1.148510 2.129813 19 6 0 -2.920314 1.027942 0.832845 20 6 0 -2.895854 -1.287472 0.866262 21 8 0 -3.350853 2.151797 1.079823 22 8 0 -3.299489 -2.413653 1.146205 23 8 0 -3.599208 -0.128718 1.331654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100937 0.000000 3 C 1.408117 2.167840 0.000000 4 H 2.169171 2.478887 1.100759 0.000000 5 C 2.399436 3.387057 1.375280 2.159481 0.000000 6 H 3.402482 4.298406 2.158235 2.508082 1.100622 7 C 1.375999 2.158023 2.405566 3.392337 2.755204 8 H 2.154688 2.497284 3.406995 4.300294 3.848929 9 C 2.918081 3.683665 3.214687 4.091605 2.922256 10 H 3.093727 3.569205 3.533745 4.223296 3.572742 11 C 3.286952 4.170001 2.928612 3.665701 2.204642 12 H 3.706247 4.421786 3.166139 3.602889 2.643723 13 C 2.918088 4.015743 2.512607 3.499760 1.506133 14 H 3.774864 4.869089 3.291812 4.205504 2.057238 15 H 3.523917 4.565413 3.037532 3.903298 2.136520 16 C 2.511281 3.497143 2.922093 4.019728 2.570827 17 H 2.978772 3.829044 3.497317 4.537019 3.296709 18 H 3.341557 4.266006 3.803830 4.899159 3.305200 19 C 4.276083 5.044796 4.620127 5.549512 4.093246 20 C 4.681190 5.618806 4.295638 5.043524 3.277861 21 O 4.967622 5.613286 5.559621 6.514246 5.165083 22 O 5.640068 6.599527 5.018273 5.642895 3.848339 23 O 5.123147 6.014890 5.104685 5.983276 4.233589 6 7 8 9 10 6 H 0.000000 7 C 3.844318 0.000000 8 H 4.930102 1.102367 0.000000 9 C 3.655304 2.244743 2.689388 0.000000 10 H 4.265659 2.668378 2.871369 1.090526 0.000000 11 C 2.561479 3.045838 3.821020 1.436864 2.085391 12 H 2.704614 3.783430 4.535645 2.190322 2.354528 13 C 2.212014 2.570562 3.562314 2.849808 3.806228 14 H 2.373974 3.310094 4.213524 2.813762 3.842354 15 H 2.609135 3.290615 4.243112 3.934792 4.882938 16 C 3.556817 1.507414 2.218782 2.478923 3.360416 17 H 4.261201 2.077479 2.533833 3.541503 4.356424 18 H 4.185422 2.122819 2.473596 2.257162 3.202121 19 C 4.721791 3.292600 3.451127 1.507526 2.110272 20 C 3.356403 4.194244 4.869658 2.369348 3.101392 21 O 5.880055 3.816424 3.621899 2.488114 2.815009 22 O 3.579147 5.278078 6.031180 3.574179 4.255227 23 O 4.564266 4.286906 4.677180 2.396145 3.107075 11 12 13 14 15 11 C 0.000000 12 H 1.092891 0.000000 13 C 2.481930 3.363665 0.000000 14 H 2.168232 3.076058 1.098481 0.000000 15 H 3.541779 4.357814 1.100842 1.797334 0.000000 16 C 2.950982 3.940921 1.574520 2.248781 2.186322 17 H 4.035654 5.008354 2.229063 3.018262 2.326971 18 H 2.955360 4.021161 2.205656 2.386465 2.902529 19 C 2.365225 3.154151 3.572416 3.202287 4.571482 20 C 1.510353 2.052424 3.075745 2.225504 3.994578 21 O 3.569955 4.319365 4.509861 4.228001 5.427005 22 O 2.491562 2.710020 3.716439 2.722481 4.436991 23 O 2.396363 3.099434 3.667960 2.898474 4.582177 16 17 18 19 20 16 C 0.000000 17 H 1.101350 0.000000 18 H 1.097417 1.794531 0.000000 19 C 3.068220 4.015534 2.283699 0.000000 20 C 3.661188 4.685654 3.310290 2.315785 0.000000 21 O 3.667473 4.417451 2.725483 1.228581 3.475803 22 O 4.615424 5.566813 4.329133 3.476571 1.228647 23 O 3.707898 4.660252 2.965606 1.430933 1.433181 21 22 23 21 O 0.000000 22 O 4.566221 0.000000 23 O 2.307779 2.311958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.640404 0.621836 -0.637323 2 1 0 3.342462 1.119588 -1.323924 3 6 0 2.579667 -0.784903 -0.623503 4 1 0 3.230026 -1.356660 -1.303058 5 6 0 1.577483 -1.403975 0.086265 6 1 0 1.386966 -2.482002 -0.027437 7 6 0 1.703559 1.348230 0.061278 8 1 0 1.638911 2.441520 -0.064227 9 6 0 -0.273850 0.688136 -0.771186 10 1 0 -0.195541 1.064706 -1.791632 11 6 0 -0.345047 -0.746962 -0.769691 12 1 0 -0.347728 -1.283855 -1.721609 13 6 0 0.990084 -0.775081 1.322345 14 1 0 -0.038218 -1.161163 1.336378 15 1 0 1.534513 -1.141550 2.206171 16 6 0 1.066228 0.797559 1.311426 17 1 0 1.694440 1.178727 2.131811 18 1 0 0.058051 1.222600 1.396524 19 6 0 -1.574932 1.191256 -0.199617 20 6 0 -1.678362 -1.121993 -0.167372 21 8 0 -1.981307 2.337726 -0.026771 22 8 0 -2.182246 -2.223614 0.037824 23 8 0 -2.388358 0.075072 0.174606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730403 0.7536760 0.5691933 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 461.2249270028 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) = 0.236754843812E-01 A.U. after 16 cycles Convg = 0.5354D-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 -0.001065734 -0.011852023 -0.009146368 2 1 0.000395664 0.000404595 0.000298687 3 6 -0.002169659 0.013192415 -0.010764152 4 1 0.000497838 -0.000375429 0.000368872 5 6 -0.018992072 -0.001298126 0.019593195 6 1 0.001314496 -0.001106519 0.000081051 7 6 -0.023318729 -0.004918749 0.017792497 8 1 -0.002370737 -0.001284023 -0.000576196 9 6 -0.034544844 -0.035387219 -0.032006002 10 1 0.021944516 0.020589805 -0.008334154 11 6 -0.033460340 0.025544009 -0.019767309 12 1 0.026248983 -0.008124360 -0.009471860 13 6 0.019518520 0.031085731 -0.016153295 14 1 -0.009991001 0.000697054 0.023000303 15 1 0.008047267 -0.003187623 0.009898802 16 6 0.015325085 -0.030328515 -0.019237736 17 1 0.007719397 -0.001591179 0.014465253 18 1 -0.009349779 0.004810111 0.015022181 19 6 0.012982900 0.000311923 0.020106734 20 6 0.009851298 0.004091897 0.023354152 21 8 -0.001569286 -0.028682754 -0.000976745 22 8 -0.002297496 0.029093781 -0.001802713 23 8 0.015283713 -0.001684799 -0.015745196 ------------------------------------------------------------------- Cartesian Forces: Max 0.035387219 RMS 0.015950590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033864228 RMS 0.009934208 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.08821 -0.00929 0.00186 0.00395 0.00686 Eigenvalues --- 0.01051 0.01217 0.01367 0.01470 0.01694 Eigenvalues --- 0.02298 0.02352 0.02493 0.02775 0.02821 Eigenvalues --- 0.02988 0.03468 0.03680 0.03860 0.04171 Eigenvalues --- 0.04456 0.04765 0.04859 0.05542 0.06402 Eigenvalues --- 0.06615 0.07395 0.08115 0.08600 0.09381 Eigenvalues --- 0.10218 0.11281 0.11509 0.11631 0.11856 Eigenvalues --- 0.13135 0.13603 0.14537 0.15451 0.16439 Eigenvalues --- 0.20430 0.21738 0.23178 0.28709 0.29626 Eigenvalues --- 0.31061 0.31809 0.33652 0.34907 0.35496 Eigenvalues --- 0.36132 0.36235 0.38181 0.39826 0.40037 Eigenvalues --- 0.42078 0.44645 0.45014 0.50387 0.61187 Eigenvalues --- 0.68089 0.87069 0.931801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 R22 1 0.49198 0.46331 0.26911 0.24563 -0.16445 R16 D27 D26 D36 D35 1 -0.15470 0.15396 -0.14710 -0.12275 -0.12134 RFO step: Lambda0=1.385057441D-03 Lambda=-6.23576276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.06463936 RMS(Int)= 0.00236955 Iteration 2 RMS(Cart)= 0.00259305 RMS(Int)= 0.00035402 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00035402 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08047 0.00018 0.00000 -0.00014 -0.00014 2.08033 R2 2.66096 -0.00577 0.00000 -0.00066 -0.00073 2.66022 R3 2.60026 0.00892 0.00000 0.00713 0.00703 2.60729 R4 2.08013 0.00017 0.00000 -0.00031 -0.00031 2.07983 R5 2.59890 0.00789 0.00000 -0.00084 -0.00081 2.59809 R6 2.07987 0.00267 0.00000 -0.00020 -0.00054 2.07933 R7 4.16617 -0.01144 0.00000 0.08201 0.08105 4.24722 R8 4.99591 -0.00929 0.00000 -0.00668 -0.00543 4.99048 R9 2.84618 -0.01510 0.00000 -0.01589 -0.01558 2.83060 R10 4.84049 -0.00341 0.00000 0.06773 0.06840 4.90889 R11 2.08317 0.00366 0.00000 0.00298 0.00273 2.08590 R12 4.24195 -0.01374 0.00000 -0.10183 -0.10215 4.13980 R13 2.84860 -0.01358 0.00000 -0.01145 -0.01152 2.83708 R14 5.08221 -0.00794 0.00000 -0.08657 -0.08615 4.99606 R15 2.06080 0.01258 0.00000 0.00442 0.00442 2.06522 R16 2.71528 -0.02034 0.00000 -0.01642 -0.01613 2.69915 R17 4.68449 0.00932 0.00000 0.04538 0.04453 4.72901 R18 4.26542 0.01837 0.00000 0.09944 0.09970 4.36512 R19 2.84881 -0.00791 0.00000 -0.00445 -0.00465 2.84416 R20 2.06526 0.01424 0.00000 0.00495 0.00427 2.06953 R21 4.69017 0.01476 0.00000 0.04312 0.04194 4.73211 R22 4.09737 0.02733 0.00000 0.05727 0.05760 4.15497 R23 2.85415 -0.00444 0.00000 -0.00851 -0.00846 2.84569 R24 2.07583 0.01128 0.00000 0.00924 0.00916 2.08499 R25 2.08029 0.01310 0.00000 0.01109 0.01109 2.09138 R26 2.97541 -0.03386 0.00000 -0.01013 -0.01023 2.96518 R27 4.20559 -0.00094 0.00000 0.03522 0.03492 4.24051 R28 5.14474 -0.00246 0.00000 -0.05104 -0.05092 5.09382 R29 2.08125 0.01383 0.00000 0.01038 0.01038 2.09163 R30 2.07382 0.01127 0.00000 0.00868 0.00915 2.08296 R31 4.31557 -0.00307 0.00000 -0.02705 -0.02621 4.28936 R32 2.32168 -0.02588 0.00000 -0.00622 -0.00622 2.31546 R33 2.70407 -0.02850 0.00000 -0.01042 -0.01050 2.69357 R34 2.32181 -0.02487 0.00000 -0.00455 -0.00462 2.31719 R35 2.70832 -0.03059 0.00000 -0.02370 -0.02379 2.68453 A1 2.07750 0.00166 0.00000 0.00120 0.00125 2.07875 A2 2.10846 0.00049 0.00000 -0.00099 -0.00091 2.10755 A3 2.08637 -0.00163 0.00000 0.00025 0.00009 2.08646 A4 2.07987 0.00266 0.00000 0.00031 0.00029 2.08016 A5 2.07853 -0.00384 0.00000 -0.00107 -0.00109 2.07744 A6 2.11220 0.00153 0.00000 0.00086 0.00088 2.11308 A7 2.11032 0.00066 0.00000 0.00372 0.00346 2.11378 A8 2.11741 -0.00211 0.00000 0.00543 0.00533 2.12274 A9 2.01115 0.00241 0.00000 0.00349 0.00296 2.01410 A10 2.10097 -0.00015 0.00000 -0.00159 -0.00158 2.09939 A11 2.11305 -0.00240 0.00000 -0.00244 -0.00231 2.11074 A12 2.01742 0.00272 0.00000 -0.00150 -0.00173 2.01569 A13 1.92775 0.01316 0.00000 0.04230 0.04138 1.96913 A14 1.87707 0.01365 0.00000 0.03685 0.03606 1.91314 A15 1.86520 -0.00417 0.00000 0.00012 0.00009 1.86529 A16 2.08274 -0.00065 0.00000 0.01856 0.01804 2.10078 A17 1.86728 -0.00469 0.00000 -0.00303 -0.00320 1.86408 A18 1.79590 0.01650 0.00000 0.04261 0.04245 1.83835 A19 1.80166 0.00091 0.00000 0.01384 0.01366 1.81532 A20 1.90395 -0.00104 0.00000 -0.00261 -0.00235 1.90160 A21 1.97415 0.00844 0.00000 0.00427 0.00410 1.97824 A22 1.91315 0.00484 0.00000 -0.00095 -0.00099 1.91216 A23 1.97840 -0.00891 0.00000 -0.01290 -0.01303 1.96537 A24 1.89036 -0.00376 0.00000 -0.00116 -0.00096 1.88940 A25 1.97259 0.00498 0.00000 0.00387 0.00388 1.97647 A26 1.82365 0.00576 0.00000 0.01536 0.01541 1.83906 A27 1.88729 -0.00279 0.00000 -0.00425 -0.00453 1.88276 A28 1.94776 -0.00797 0.00000 -0.01048 -0.01045 1.93731 A29 1.91972 -0.00217 0.00000 -0.00327 -0.00336 1.91635 A30 1.90944 0.00267 0.00000 -0.00044 -0.00022 1.90922 A31 2.27871 0.01173 0.00000 0.01906 0.01902 2.29773 A32 1.90650 0.00502 0.00000 -0.00199 -0.00190 1.90460 A33 2.09796 -0.01674 0.00000 -0.01710 -0.01714 2.08082 A34 2.28006 0.01309 0.00000 0.02070 0.02061 2.30067 A35 1.90190 0.00428 0.00000 0.00523 0.00528 1.90718 A36 2.10119 -0.01739 0.00000 -0.02600 -0.02599 2.07520 A37 1.88337 -0.00025 0.00000 -0.00017 -0.00025 1.88312 D1 -0.00661 -0.00037 0.00000 -0.00974 -0.00972 -0.01633 D2 -2.98020 -0.00285 0.00000 -0.01052 -0.01038 -2.99059 D3 2.97853 0.00344 0.00000 -0.00650 -0.00669 2.97184 D4 0.00493 0.00095 0.00000 -0.00728 -0.00734 -0.00241 D5 0.00826 -0.00062 0.00000 -0.02063 -0.02048 -0.01222 D6 -2.77837 -0.00174 0.00000 -0.00201 -0.00202 -2.78039 D7 -2.97404 -0.00460 0.00000 -0.02413 -0.02377 -2.99781 D8 0.52251 -0.00572 0.00000 -0.00551 -0.00531 0.51720 D9 2.94440 0.00176 0.00000 -0.02715 -0.02743 2.91696 D10 -0.52764 0.00567 0.00000 0.01925 0.01910 -0.50853 D11 -0.02599 -0.00087 0.00000 -0.02789 -0.02804 -0.05403 D12 2.78516 0.00304 0.00000 0.01851 0.01850 2.80366 D13 2.63711 -0.00962 0.00000 -0.02213 -0.02218 2.61493 D14 -1.61271 -0.00407 0.00000 -0.01738 -0.01742 -1.63013 D15 0.49225 -0.00405 0.00000 -0.01789 -0.01762 0.47463 D16 -0.81729 -0.00618 0.00000 0.02181 0.02193 -0.79536 D17 1.21608 -0.00063 0.00000 0.02655 0.02668 1.24276 D18 -2.96215 -0.00060 0.00000 0.02605 0.02649 -2.93567 D19 -0.49783 0.00183 0.00000 0.00310 0.00309 -0.49474 D20 1.62319 -0.00134 0.00000 0.00254 0.00271 1.62589 D21 -2.62727 0.00331 0.00000 0.00772 0.00803 -2.61925 D22 2.98267 0.00126 0.00000 0.02088 0.02068 3.00334 D23 -1.17950 -0.00192 0.00000 0.02033 0.02029 -1.15921 D24 0.85322 0.00273 0.00000 0.02550 0.02561 0.87884 D25 -0.03320 -0.00099 0.00000 -0.00910 -0.00891 -0.04211 D26 -2.05889 -0.01844 0.00000 -0.07362 -0.07417 -2.13306 D27 2.00362 0.01982 0.00000 0.05713 0.05820 2.06182 D28 -0.02207 0.00237 0.00000 -0.00739 -0.00706 -0.02913 D29 -1.04607 0.01501 0.00000 0.06147 0.06178 -0.98429 D30 2.10139 0.01516 0.00000 0.06585 0.06612 2.16752 D31 -3.11619 -0.00526 0.00000 -0.00716 -0.00742 -3.12361 D32 0.03127 -0.00511 0.00000 -0.00278 -0.00308 0.02819 D33 3.14000 -0.00183 0.00000 0.00472 0.00488 -3.13830 D34 0.00606 0.00140 0.00000 0.01527 0.01512 0.02118 D35 0.93141 -0.00775 0.00000 -0.03877 -0.03930 0.89211 D36 -2.20254 -0.00453 0.00000 -0.02822 -0.02906 -2.23159 D37 0.00652 0.00195 0.00000 0.00866 0.00840 0.01492 D38 -2.04291 -0.00325 0.00000 -0.00633 -0.00664 -2.04955 D39 2.11766 0.00021 0.00000 0.00351 0.00283 2.12049 D40 -2.03693 0.00106 0.00000 -0.00323 -0.00298 -2.03991 D41 2.19684 -0.00414 0.00000 -0.01822 -0.01803 2.17881 D42 0.07422 -0.00068 0.00000 -0.00838 -0.00856 0.06566 D43 2.11918 0.00345 0.00000 0.00729 0.00739 2.12657 D44 0.06976 -0.00176 0.00000 -0.00770 -0.00765 0.06210 D45 -2.05286 0.00170 0.00000 0.00215 0.00182 -2.05104 D46 -0.02745 0.00598 0.00000 0.01239 0.01259 -0.01486 D47 3.11930 0.00600 0.00000 0.01611 0.01617 3.13547 D48 0.01353 -0.00458 0.00000 -0.01694 -0.01700 -0.00346 D49 -3.12133 -0.00189 0.00000 -0.00788 -0.00850 -3.12983 Item Value Threshold Converged? Maximum Force 0.033864 0.000450 NO RMS Force 0.009934 0.000300 NO Maximum Displacement 0.214183 0.001800 NO RMS Displacement 0.065324 0.001200 NO Predicted change in Energy=-1.719918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129314 0.704635 -0.312444 2 1 0 1.648273 1.265767 -1.104728 3 6 0 1.192460 -0.701673 -0.315702 4 1 0 1.745946 -1.212183 -1.118413 5 6 0 0.402445 -1.406996 0.561004 6 1 0 0.262577 -2.493031 0.452815 7 6 0 0.277994 1.345425 0.564064 8 1 0 0.116334 2.434616 0.487031 9 6 0 -1.687384 0.566805 -0.010528 10 1 0 -1.735337 0.946308 -1.034265 11 6 0 -1.717546 -0.859768 0.053484 12 1 0 -1.822278 -1.452890 -0.861169 13 6 0 -0.007995 -0.834890 1.883088 14 1 0 -0.989595 -1.298005 2.081385 15 1 0 0.716580 -1.157525 2.654909 16 6 0 -0.068287 0.733041 1.890348 17 1 0 0.661561 1.154729 2.607705 18 1 0 -1.083130 1.066394 2.162264 19 6 0 -2.874938 1.064273 0.768870 20 6 0 -2.900749 -1.232325 0.907235 21 8 0 -3.287325 2.196648 0.990226 22 8 0 -3.344735 -2.319675 1.259545 23 8 0 -3.574200 -0.050439 1.316733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100864 0.000000 3 C 1.407729 2.168214 0.000000 4 H 2.168874 2.479912 1.100597 0.000000 5 C 2.397965 3.386800 1.374851 2.159488 0.000000 6 H 3.400282 4.298215 2.159690 2.511914 1.100336 7 C 1.379719 2.160758 2.408495 3.395140 2.755235 8 H 2.158268 2.499348 3.411559 4.304908 3.852962 9 C 2.836183 3.579445 3.161592 4.022432 2.930858 10 H 2.964060 3.399387 3.435719 4.097010 3.557110 11 C 3.268925 4.145852 2.937588 3.673324 2.247532 12 H 3.697013 4.415330 3.154442 3.585573 2.640848 13 C 2.912725 4.010365 2.508688 3.496808 1.497889 14 H 3.772368 4.866476 3.295906 4.210613 2.064271 15 H 3.527488 4.568946 3.042826 3.911591 2.131983 16 C 2.507458 3.492972 2.917969 4.015966 2.562909 17 H 2.991429 3.842927 3.503483 4.545561 3.289158 18 H 3.339155 4.263045 3.800616 4.894735 3.299792 19 C 4.163245 4.900042 4.564930 5.486042 4.109942 20 C 4.634742 5.566153 4.304826 5.069066 3.325880 21 O 4.840429 5.442013 5.493104 6.434307 5.175412 22 O 5.624474 6.585993 5.068083 5.726801 3.919477 23 O 5.034619 5.905090 5.080354 5.965193 4.269084 6 7 8 9 10 6 H 0.000000 7 C 3.840099 0.000000 8 H 4.929935 1.103813 0.000000 9 C 3.657818 2.190688 2.643800 0.000000 10 H 4.246423 2.601432 2.821008 1.092867 0.000000 11 C 2.597672 3.017573 3.795266 1.428327 2.108417 12 H 2.674896 3.777963 4.548468 2.195668 2.407004 13 C 2.206427 2.564252 3.557260 2.893248 3.829794 14 H 2.376607 3.301026 4.206840 2.887997 3.911565 15 H 2.615131 3.290707 4.238333 3.982074 4.903877 16 C 3.547325 1.501318 2.213309 2.502487 3.373114 17 H 4.255454 2.088052 2.536266 3.566279 4.364918 18 H 4.171648 2.117725 2.473287 2.309921 3.264596 19 C 4.753767 3.172061 3.302269 1.505065 2.136329 20 C 3.435478 4.106942 4.767160 2.356144 3.142300 21 O 5.906243 3.690216 3.448873 2.493534 2.840877 22 O 3.700481 5.200079 5.931194 3.562537 4.303298 23 O 4.629629 4.165855 4.525919 2.388030 3.146762 11 12 13 14 15 11 C 0.000000 12 H 1.095150 0.000000 13 C 2.504124 3.347312 0.000000 14 H 2.198715 3.062021 1.103330 0.000000 15 H 3.575058 4.346935 1.106711 1.805463 0.000000 16 C 2.937885 3.927547 1.569107 2.238404 2.185134 17 H 4.030186 5.000223 2.220801 3.003204 2.313390 18 H 2.925669 4.004283 2.201984 2.367630 2.903011 19 C 2.356537 3.178243 3.614923 3.295083 4.625206 20 C 1.505875 2.083027 3.078681 2.243981 4.018088 21 O 3.561372 4.346626 4.554277 4.322359 5.482053 22 O 2.496730 2.750749 3.705028 2.695536 4.448810 23 O 2.387043 3.127196 3.695124 2.970066 4.628947 16 17 18 19 20 16 C 0.000000 17 H 1.106843 0.000000 18 H 1.102256 1.802823 0.000000 19 C 3.040513 3.987020 2.269830 0.000000 20 C 3.584972 4.612991 3.187938 2.300907 0.000000 21 O 3.648914 4.392669 2.740369 1.225290 3.451693 22 O 4.522400 5.471693 4.170758 3.451460 1.226204 23 O 3.637898 4.589195 2.857913 1.425378 1.420591 21 22 23 21 O 0.000000 22 O 4.524711 0.000000 23 O 2.288734 2.281525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.572318 0.714116 -0.606521 2 1 0 3.236696 1.286202 -1.272269 3 6 0 2.589891 -0.692276 -0.665295 4 1 0 3.255632 -1.191030 -1.385952 5 6 0 1.639534 -1.401025 0.030917 6 1 0 1.485386 -2.475314 -0.150414 7 6 0 1.604857 1.351730 0.142539 8 1 0 1.493793 2.448716 0.090667 9 6 0 -0.257517 0.675865 -0.792280 10 1 0 -0.117738 1.098583 -1.790343 11 6 0 -0.343970 -0.749813 -0.801569 12 1 0 -0.309974 -1.300353 -1.747668 13 6 0 1.027954 -0.867721 1.289976 14 1 0 0.012548 -1.299271 1.297320 15 1 0 1.599348 -1.250184 2.157178 16 6 0 1.017698 0.699754 1.360786 17 1 0 1.627493 1.062424 2.210328 18 1 0 -0.017434 1.061679 1.472504 19 6 0 -1.544119 1.187702 -0.202452 20 6 0 -1.666928 -1.109803 -0.178794 21 8 0 -1.951662 2.325526 -0.000953 22 8 0 -2.199245 -2.192204 0.041711 23 8 0 -2.362100 0.080100 0.166093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2774757 0.7631069 0.5785236 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 462.4025755847 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) = 0.719923077338E-02 A.U. after 16 cycles Convg = 0.5702D-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 -0.000708895 -0.009371054 -0.007163633 2 1 0.000245125 0.000391476 0.000239929 3 6 -0.003056921 0.010882020 -0.008932370 4 1 0.000482416 -0.000359968 0.000379307 5 6 -0.016294389 -0.001674994 0.013962057 6 1 0.001728300 -0.001185615 0.000040202 7 6 -0.018061643 -0.004716971 0.012328855 8 1 -0.002014098 -0.001887413 -0.000856157 9 6 -0.030908121 -0.025272730 -0.030363928 10 1 0.019650924 0.016320289 -0.005054442 11 6 -0.029626658 0.020305157 -0.021995463 12 1 0.023962453 -0.007126945 -0.004767143 13 6 0.015045033 0.028847640 -0.010176295 14 1 -0.006933227 -0.000084025 0.020668610 15 1 0.005675861 -0.002339597 0.007486143 16 6 0.013973051 -0.027018142 -0.013231762 17 1 0.005271175 -0.001629359 0.011115915 18 1 -0.007121187 0.003087716 0.014176655 19 6 0.011274923 0.000077279 0.017896720 20 6 0.010296293 0.000142532 0.018247351 21 8 -0.002317019 -0.020298854 -0.000428628 22 8 -0.000824606 0.020081076 -0.002727169 23 8 0.010261209 0.002830485 -0.010844753 ------------------------------------------------------------------- Cartesian Forces: Max 0.030908121 RMS 0.013260472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030795771 RMS 0.007823011 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.08647 -0.00552 0.00187 0.00390 0.00682 Eigenvalues --- 0.01043 0.01205 0.01333 0.01427 0.01692 Eigenvalues --- 0.02261 0.02349 0.02432 0.02753 0.02821 Eigenvalues --- 0.03099 0.03575 0.03791 0.04031 0.04164 Eigenvalues --- 0.04696 0.04753 0.04852 0.05715 0.06394 Eigenvalues --- 0.06665 0.07379 0.08105 0.08566 0.09381 Eigenvalues --- 0.10207 0.11195 0.11514 0.11624 0.12117 Eigenvalues --- 0.13241 0.13636 0.14606 0.15500 0.16415 Eigenvalues --- 0.20444 0.21605 0.23099 0.28685 0.29614 Eigenvalues --- 0.31052 0.31813 0.33739 0.34919 0.35497 Eigenvalues --- 0.36160 0.36243 0.38253 0.39824 0.40016 Eigenvalues --- 0.42143 0.44631 0.45002 0.50383 0.61156 Eigenvalues --- 0.68074 0.87159 0.932281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 R22 1 0.48483 0.48128 0.28252 0.23751 -0.17847 R16 D27 D26 R18 D36 1 -0.15161 0.14534 -0.13593 -0.13425 -0.11880 RFO step: Lambda0=1.754449061D-03 Lambda=-5.01928723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.08406966 RMS(Int)= 0.00480130 Iteration 2 RMS(Cart)= 0.00611069 RMS(Int)= 0.00082709 Iteration 3 RMS(Cart)= 0.00004558 RMS(Int)= 0.00082695 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00082695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08033 0.00014 0.00000 -0.00011 -0.00011 2.08022 R2 2.66022 -0.00502 0.00000 0.00176 0.00165 2.66187 R3 2.60729 0.00653 0.00000 -0.00448 -0.00465 2.60264 R4 2.07983 0.00013 0.00000 -0.00008 -0.00008 2.07975 R5 2.59809 0.00621 0.00000 0.00356 0.00361 2.60170 R6 2.07933 0.00227 0.00000 0.00276 0.00205 2.08139 R7 4.24722 -0.00949 0.00000 -0.07935 -0.08223 4.16499 R8 4.99048 -0.00924 0.00000 -0.07590 -0.07206 4.91842 R9 2.83060 -0.01070 0.00000 -0.00621 -0.00497 2.82563 R10 4.90889 -0.00261 0.00000 -0.05377 -0.05242 4.85647 R11 2.08590 0.00303 0.00000 -0.00164 -0.00189 2.08401 R12 4.13980 -0.01094 0.00000 0.09095 0.09045 4.23025 R13 2.83708 -0.00946 0.00000 -0.00948 -0.00955 2.82753 R14 4.99606 -0.00777 0.00000 0.07171 0.07216 5.06822 R15 2.06522 0.00954 0.00000 0.00028 0.00028 2.06550 R16 2.69915 -0.01348 0.00000 -0.01380 -0.01348 2.68566 R17 4.72901 0.00906 0.00000 0.03624 0.03604 4.76505 R18 4.36512 0.01641 0.00000 0.03406 0.03438 4.39950 R19 2.84416 -0.00545 0.00000 -0.00482 -0.00523 2.83893 R20 2.06953 0.01054 0.00000 0.00440 0.00230 2.07184 R21 4.73211 0.01342 0.00000 0.06410 0.05954 4.79165 R22 4.15497 0.02488 0.00000 0.12324 0.12364 4.27861 R23 2.84569 -0.00285 0.00000 -0.00684 -0.00701 2.83868 R24 2.08499 0.00792 0.00000 0.00640 0.00684 2.09183 R25 2.09138 0.00962 0.00000 0.00713 0.00713 2.09851 R26 2.96518 -0.03080 0.00000 -0.02032 -0.02049 2.94469 R27 4.24051 -0.00179 0.00000 -0.04101 -0.04029 4.20022 R28 5.09382 -0.00222 0.00000 0.04501 0.04497 5.13879 R29 2.09163 0.01006 0.00000 0.00834 0.00834 2.09997 R30 2.08296 0.00860 0.00000 0.00668 0.00744 2.09040 R31 4.28936 -0.00254 0.00000 0.00413 0.00550 4.29485 R32 2.31546 -0.01806 0.00000 -0.00061 -0.00061 2.31485 R33 2.69357 -0.02168 0.00000 -0.02344 -0.02347 2.67010 R34 2.31719 -0.01704 0.00000 -0.00421 -0.00418 2.31301 R35 2.68453 -0.01792 0.00000 0.02388 0.02387 2.70840 A1 2.07875 0.00157 0.00000 -0.00107 -0.00095 2.07780 A2 2.10755 0.00046 0.00000 0.00118 0.00130 2.10885 A3 2.08646 -0.00161 0.00000 0.00060 0.00029 2.08676 A4 2.08016 0.00229 0.00000 0.00041 0.00038 2.08054 A5 2.07744 -0.00318 0.00000 0.00077 0.00068 2.07813 A6 2.11308 0.00121 0.00000 -0.00069 -0.00061 2.11247 A7 2.11378 0.00022 0.00000 -0.00086 -0.00071 2.11307 A8 2.12274 -0.00180 0.00000 -0.00342 -0.00332 2.11941 A9 2.01410 0.00222 0.00000 0.00076 0.00047 2.01457 A10 2.09939 -0.00045 0.00000 0.00442 0.00421 2.10360 A11 2.11074 -0.00174 0.00000 0.00550 0.00566 2.11640 A12 2.01569 0.00229 0.00000 0.00252 0.00197 2.01767 A13 1.96913 0.01053 0.00000 0.04011 0.03910 2.00823 A14 1.91314 0.01046 0.00000 0.03206 0.03139 1.94453 A15 1.86529 -0.00234 0.00000 0.00048 0.00046 1.86574 A16 2.10078 -0.00057 0.00000 0.00488 0.00502 2.10580 A17 1.86408 -0.00339 0.00000 0.00572 0.00557 1.86965 A18 1.83835 0.01318 0.00000 0.03630 0.03707 1.87542 A19 1.81532 0.00083 0.00000 0.00853 0.00822 1.82354 A20 1.90160 -0.00077 0.00000 -0.00253 -0.00189 1.89971 A21 1.97824 0.00700 0.00000 0.00926 0.00848 1.98672 A22 1.91216 0.00370 0.00000 -0.00076 -0.00064 1.91152 A23 1.96537 -0.00725 0.00000 -0.01358 -0.01392 1.95144 A24 1.88940 -0.00316 0.00000 -0.00074 -0.00009 1.88930 A25 1.97647 0.00417 0.00000 0.00259 0.00293 1.97940 A26 1.83906 0.00470 0.00000 0.00786 0.00782 1.84688 A27 1.88276 -0.00189 0.00000 0.00453 0.00404 1.88680 A28 1.93731 -0.00658 0.00000 -0.01016 -0.01023 1.92708 A29 1.91635 -0.00203 0.00000 0.00151 0.00128 1.91763 A30 1.90922 0.00198 0.00000 -0.00614 -0.00571 1.90351 A31 2.29773 0.00894 0.00000 0.00778 0.00780 2.30553 A32 1.90460 0.00356 0.00000 0.00541 0.00536 1.90996 A33 2.08082 -0.01250 0.00000 -0.01317 -0.01315 2.06767 A34 2.30067 0.00959 0.00000 0.01397 0.01397 2.31464 A35 1.90718 0.00202 0.00000 -0.00995 -0.00994 1.89724 A36 2.07520 -0.01164 0.00000 -0.00397 -0.00397 2.07123 A37 1.88312 0.00026 0.00000 -0.00097 -0.00105 1.88207 D1 -0.01633 -0.00020 0.00000 0.01040 0.01035 -0.00599 D2 -2.99059 -0.00246 0.00000 0.00723 0.00736 -2.98323 D3 2.97184 0.00289 0.00000 0.01571 0.01522 2.98706 D4 -0.00241 0.00063 0.00000 0.01254 0.01223 0.00981 D5 -0.01222 -0.00065 0.00000 0.01926 0.01946 0.00724 D6 -2.78039 -0.00143 0.00000 -0.02024 -0.02039 -2.80078 D7 -2.99781 -0.00389 0.00000 0.01406 0.01471 -2.98310 D8 0.51720 -0.00467 0.00000 -0.02544 -0.02514 0.49206 D9 2.91696 0.00172 0.00000 0.02693 0.02638 2.94334 D10 -0.50853 0.00485 0.00000 0.01204 0.01166 -0.49688 D11 -0.05403 -0.00068 0.00000 0.02358 0.02323 -0.03080 D12 2.80366 0.00245 0.00000 0.00869 0.00851 2.81217 D13 2.61493 -0.00777 0.00000 -0.02313 -0.02338 2.59155 D14 -1.63013 -0.00344 0.00000 -0.02080 -0.02078 -1.65091 D15 0.47463 -0.00342 0.00000 -0.01746 -0.01667 0.45796 D16 -0.79536 -0.00507 0.00000 -0.03742 -0.03746 -0.83283 D17 1.24276 -0.00074 0.00000 -0.03509 -0.03486 1.20791 D18 -2.93567 -0.00072 0.00000 -0.03176 -0.03075 -2.96641 D19 -0.49474 0.00155 0.00000 0.01529 0.01552 -0.47922 D20 1.62589 -0.00098 0.00000 0.00953 0.00985 1.63575 D21 -2.61925 0.00277 0.00000 0.00852 0.00912 -2.61012 D22 3.00334 0.00132 0.00000 -0.02277 -0.02289 2.98045 D23 -1.15921 -0.00121 0.00000 -0.02853 -0.02856 -1.18777 D24 0.87884 0.00253 0.00000 -0.02954 -0.02929 0.84955 D25 -0.04211 -0.00095 0.00000 0.01113 0.01210 -0.03002 D26 -2.13306 -0.01541 0.00000 -0.04590 -0.04702 -2.18007 D27 2.06182 0.01679 0.00000 0.07530 0.07735 2.13916 D28 -0.02913 0.00232 0.00000 0.01827 0.01823 -0.01089 D29 -0.98429 0.01304 0.00000 0.04613 0.04652 -0.93777 D30 2.16752 0.01301 0.00000 0.04396 0.04428 2.21180 D31 -3.12361 -0.00444 0.00000 -0.02168 -0.02185 3.13773 D32 0.02819 -0.00448 0.00000 -0.02384 -0.02409 0.00410 D33 -3.13830 -0.00140 0.00000 -0.00368 -0.00293 -3.14123 D34 0.02118 0.00081 0.00000 -0.00714 -0.00695 0.01423 D35 0.89211 -0.00675 0.00000 -0.03517 -0.03659 0.85552 D36 -2.23159 -0.00453 0.00000 -0.03864 -0.04061 -2.27221 D37 0.01492 0.00148 0.00000 0.00297 0.00231 0.01722 D38 -2.04955 -0.00272 0.00000 -0.00173 -0.00249 -2.05204 D39 2.12049 0.00042 0.00000 0.01158 0.01039 2.13088 D40 -2.03991 0.00065 0.00000 -0.00493 -0.00430 -2.04421 D41 2.17881 -0.00356 0.00000 -0.00963 -0.00911 2.16970 D42 0.06566 -0.00041 0.00000 0.00368 0.00378 0.06944 D43 2.12657 0.00280 0.00000 0.00521 0.00533 2.13190 D44 0.06210 -0.00140 0.00000 0.00051 0.00053 0.06263 D45 -2.05104 0.00174 0.00000 0.01382 0.01341 -2.03763 D46 -0.01486 0.00501 0.00000 0.01940 0.01971 0.00485 D47 3.13547 0.00485 0.00000 0.01742 0.01769 -3.13002 D48 -0.00346 -0.00363 0.00000 -0.00783 -0.00816 -0.01162 D49 -3.12983 -0.00197 0.00000 -0.01101 -0.01175 -3.14158 Item Value Threshold Converged? Maximum Force 0.030796 0.000450 NO RMS Force 0.007823 0.000300 NO Maximum Displacement 0.318826 0.001800 NO RMS Displacement 0.087613 0.001200 NO Predicted change in Energy=-1.264406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126234 0.661876 -0.334445 2 1 0 1.647380 1.183519 -1.151799 3 6 0 1.142965 -0.746236 -0.301296 4 1 0 1.671092 -1.295859 -1.095157 5 6 0 0.340848 -1.403577 0.604235 6 1 0 0.184398 -2.491928 0.539827 7 6 0 0.320457 1.352698 0.543242 8 1 0 0.179360 2.441174 0.435990 9 6 0 -1.713595 0.591898 0.000166 10 1 0 -1.741119 1.066244 -0.984172 11 6 0 -1.694384 -0.829065 -0.016615 12 1 0 -1.735374 -1.377481 -0.965079 13 6 0 -0.042251 -0.775848 1.906155 14 1 0 -1.048243 -1.182932 2.124322 15 1 0 0.671006 -1.109829 2.689033 16 6 0 -0.041754 0.782165 1.878195 17 1 0 0.709466 1.182403 2.592595 18 1 0 -1.042570 1.163530 2.154944 19 6 0 -2.889390 1.002853 0.840114 20 6 0 -2.847643 -1.296943 0.824564 21 8 0 -3.326793 2.101748 1.158942 22 8 0 -3.257960 -2.410979 1.122414 23 8 0 -3.552146 -0.150192 1.317283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100805 0.000000 3 C 1.408601 2.168351 0.000000 4 H 2.169857 2.480138 1.100554 0.000000 5 C 2.400842 3.388767 1.376762 2.160806 0.000000 6 H 3.405567 4.302421 2.161892 2.512770 1.101423 7 C 1.377260 2.159284 2.407340 3.394616 2.757024 8 H 2.157786 2.501570 3.410529 4.305240 3.851817 9 C 2.860330 3.601831 3.168819 4.027340 2.927039 10 H 2.967722 3.394668 3.474096 4.151510 3.599672 11 C 3.206214 4.062822 2.852798 3.564770 2.204016 12 H 3.570082 4.246953 3.020582 3.409926 2.602715 13 C 2.907352 4.005628 2.505684 3.494829 1.495261 14 H 3.765262 4.857925 3.297835 4.215754 2.070972 15 H 3.533778 4.578726 3.049100 3.918529 2.131120 16 C 2.504883 3.492151 2.913717 4.011588 2.558676 17 H 3.002033 3.860073 3.504593 4.545989 3.282795 18 H 3.339525 4.262720 3.802221 4.896500 3.302814 19 C 4.197749 4.958088 4.541147 5.461442 4.034970 20 C 4.579517 5.501266 4.182797 4.909613 3.197873 21 O 4.912523 5.561030 5.497458 6.450081 5.103586 22 O 5.548517 6.492674 4.915940 5.518756 3.772902 23 O 5.027415 5.908487 5.001913 5.866399 4.151483 6 7 8 9 10 6 H 0.000000 7 C 3.847034 0.000000 8 H 4.934197 1.102811 0.000000 9 C 3.661092 2.238552 2.681985 0.000000 10 H 4.323283 2.581695 2.756000 1.093015 0.000000 11 C 2.569934 3.022104 3.796081 1.421192 2.128508 12 H 2.681839 3.735687 4.495702 2.193315 2.443807 13 C 2.205255 2.553389 3.543970 2.880437 3.825369 14 H 2.396559 3.286727 4.182298 2.846886 3.898924 15 H 2.601167 3.285017 4.234092 3.976456 4.903680 16 C 3.544298 1.496263 2.209334 2.521556 3.340911 17 H 4.241492 2.092887 2.552736 3.597306 4.337295 18 H 4.180481 2.119248 2.465824 2.328113 3.217373 19 C 4.663887 3.242475 3.413109 1.502296 2.156517 20 C 3.271443 4.139637 4.825687 2.352322 3.174992 21 O 5.814948 3.773937 3.595967 2.494958 2.859995 22 O 3.492247 5.225493 5.985795 3.558339 4.339308 23 O 4.477714 4.225503 4.627741 2.380287 3.171157 11 12 13 14 15 11 C 0.000000 12 H 1.096369 0.000000 13 C 2.535631 3.387125 0.000000 14 H 2.264141 3.170868 1.106948 0.000000 15 H 3.604779 4.383474 1.110484 1.811093 0.000000 16 C 2.986227 3.951788 1.558264 2.221532 2.178331 17 H 4.078293 5.018695 2.207040 2.983895 2.294582 18 H 3.018438 4.083046 2.196298 2.346669 2.896507 19 C 2.349031 3.202572 3.522276 3.133157 4.534132 20 C 1.502164 2.108661 3.051492 2.222659 3.986496 21 O 3.554765 4.375970 4.430249 4.112527 5.351430 22 O 2.498922 2.782807 3.691706 2.719333 4.425389 23 O 2.385672 3.164819 3.613528 2.826198 4.542864 16 17 18 19 20 16 C 0.000000 17 H 1.111256 0.000000 18 H 1.106193 1.805970 0.000000 19 C 3.038972 4.006894 2.272739 0.000000 20 C 3.647717 4.682533 3.328983 2.300227 0.000000 21 O 3.612493 4.380861 2.662696 1.224966 3.448549 22 O 4.594709 5.551063 4.330264 3.445256 1.223990 23 O 3.675155 4.643659 2.953898 1.412957 1.433225 21 22 23 21 O 0.000000 22 O 4.513400 0.000000 23 O 2.268720 2.288161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585421 0.593223 -0.669270 2 1 0 3.267453 1.065485 -1.392853 3 6 0 2.517686 -0.812502 -0.610066 4 1 0 3.142830 -1.409438 -1.291301 5 6 0 1.536592 -1.403310 0.154052 6 1 0 1.333102 -2.483362 0.081865 7 6 0 1.680666 1.347753 0.044136 8 1 0 1.620987 2.438915 -0.104175 9 6 0 -0.269098 0.679829 -0.829598 10 1 0 -0.100677 1.129042 -1.811701 11 6 0 -0.326537 -0.740162 -0.818920 12 1 0 -0.234536 -1.310337 -1.750833 13 6 0 0.971193 -0.722649 1.359386 14 1 0 -0.078426 -1.071008 1.407134 15 1 0 1.519657 -1.072674 2.259300 16 6 0 1.063338 0.831963 1.305750 17 1 0 1.701832 1.211145 2.132453 18 1 0 0.052703 1.271980 1.398834 19 6 0 -1.546911 1.173225 -0.212633 20 6 0 -1.631387 -1.125247 -0.182075 21 8 0 -1.970620 2.301350 0.007248 22 8 0 -2.148217 -2.208257 0.059023 23 8 0 -2.345002 0.069096 0.162065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2736178 0.7727750 0.5860858 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 463.1655769528 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) = -0.478059718762E-02 A.U. after 16 cycles Convg = 0.3815D-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 -0.001327933 -0.007408275 -0.005710497 2 1 0.000152481 0.000338732 0.000199174 3 6 -0.002619165 0.008473200 -0.007375499 4 1 0.000377963 -0.000314169 0.000337617 5 6 -0.012519496 -0.000634283 0.009651880 6 1 0.001727637 -0.000663817 0.000053823 7 6 -0.014361312 -0.003079996 0.010032997 8 1 -0.001686438 -0.001294997 -0.000782533 9 6 -0.028006885 -0.022199382 -0.030636508 10 1 0.017560494 0.014662459 -0.001575467 11 6 -0.027486172 0.014236470 -0.020711129 12 1 0.021587742 -0.005494782 -0.002690166 13 6 0.013232698 0.022434490 -0.007365977 14 1 -0.005303900 0.000917067 0.018799623 15 1 0.003855325 -0.002342672 0.005999834 16 6 0.011426229 -0.022438083 -0.009304181 17 1 0.003771307 -0.001122197 0.008832934 18 1 -0.004774065 0.003582657 0.012695742 19 6 0.012210210 0.002938875 0.014258622 20 6 0.004927533 0.006165401 0.018327764 21 8 -0.001459173 -0.015403606 -0.002078951 22 8 -0.001688171 0.018376843 -0.001324627 23 8 0.010403090 -0.009729935 -0.009634477 ------------------------------------------------------------------- Cartesian Forces: Max 0.030636508 RMS 0.011580606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024458996 RMS 0.006655636 Search for a saddle point. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.08664 -0.00825 0.00191 0.00329 0.00658 Eigenvalues --- 0.01051 0.01218 0.01244 0.01375 0.01693 Eigenvalues --- 0.02299 0.02386 0.02501 0.02744 0.02821 Eigenvalues --- 0.03492 0.03596 0.03859 0.04133 0.04594 Eigenvalues --- 0.04716 0.04776 0.05535 0.05699 0.06380 Eigenvalues --- 0.06624 0.07358 0.08113 0.08553 0.09364 Eigenvalues --- 0.10174 0.11174 0.11516 0.11625 0.12129 Eigenvalues --- 0.13557 0.13935 0.14612 0.15480 0.16408 Eigenvalues --- 0.20245 0.21574 0.23008 0.28676 0.29568 Eigenvalues --- 0.31038 0.31799 0.33731 0.34900 0.35497 Eigenvalues --- 0.36103 0.36229 0.38179 0.39825 0.40032 Eigenvalues --- 0.42120 0.44627 0.45004 0.50375 0.61149 Eigenvalues --- 0.68060 0.87113 0.932171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 R22 1 0.48509 0.48358 0.28311 0.23421 -0.17458 R16 D27 D26 R18 D36 1 -0.15099 0.14797 -0.13931 -0.13103 -0.12132 RFO step: Lambda0=8.996761080D-04 Lambda=-4.45626825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.07476247 RMS(Int)= 0.00364645 Iteration 2 RMS(Cart)= 0.00394995 RMS(Int)= 0.00057634 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00057633 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00057633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 0.00008 0.00000 -0.00046 -0.00046 2.07976 R2 2.66187 -0.00390 0.00000 0.00041 0.00030 2.66218 R3 2.60264 0.00499 0.00000 -0.00355 -0.00379 2.59885 R4 2.07975 0.00009 0.00000 0.00014 0.00014 2.07989 R5 2.60170 0.00477 0.00000 0.00412 0.00427 2.60597 R6 2.08139 0.00164 0.00000 0.00036 -0.00018 2.08120 R7 4.16499 -0.00790 0.00000 -0.07256 -0.07400 4.09098 R8 4.91842 -0.00716 0.00000 -0.06583 -0.06348 4.85494 R9 2.82563 -0.00792 0.00000 -0.00330 -0.00241 2.82323 R10 4.85647 -0.00236 0.00000 -0.04330 -0.04228 4.81419 R11 2.08401 0.00236 0.00000 -0.00107 -0.00113 2.08288 R12 4.23025 -0.00930 0.00000 0.06620 0.06560 4.29585 R13 2.82753 -0.00729 0.00000 -0.00684 -0.00689 2.82064 R14 5.06822 -0.00582 0.00000 0.05344 0.05355 5.12176 R15 2.06550 0.00734 0.00000 -0.00004 -0.00004 2.06546 R16 2.68566 -0.01069 0.00000 -0.00848 -0.00810 2.67756 R17 4.76505 0.00783 0.00000 0.04365 0.04374 4.80879 R18 4.39950 0.01497 0.00000 0.05367 0.05430 4.45379 R19 2.83893 -0.00487 0.00000 -0.01607 -0.01634 2.82259 R20 2.07184 0.00818 0.00000 -0.00056 -0.00186 2.06998 R21 4.79165 0.01108 0.00000 0.05859 0.05553 4.84718 R22 4.27861 0.02151 0.00000 0.12492 0.12492 4.40353 R23 2.83868 -0.00198 0.00000 0.00677 0.00668 2.84536 R24 2.09183 0.00662 0.00000 0.00601 0.00626 2.09809 R25 2.09851 0.00741 0.00000 0.00564 0.00564 2.10415 R26 2.94469 -0.02446 0.00000 -0.01582 -0.01587 2.92882 R27 4.20022 -0.00006 0.00000 -0.02681 -0.02715 4.17307 R28 5.13879 -0.00225 0.00000 0.02999 0.03060 5.16939 R29 2.09997 0.00782 0.00000 0.00674 0.00674 2.10671 R30 2.09040 0.00668 0.00000 0.00687 0.00732 2.09772 R31 4.29485 -0.00216 0.00000 0.00646 0.00736 4.30221 R32 2.31485 -0.01384 0.00000 -0.00731 -0.00731 2.30754 R33 2.67010 -0.01249 0.00000 0.06816 0.06797 2.73807 R34 2.31301 -0.01515 0.00000 0.00202 0.00165 2.31466 R35 2.70840 -0.02374 0.00000 -0.08585 -0.08595 2.62246 A1 2.07780 0.00134 0.00000 0.00068 0.00081 2.07861 A2 2.10885 0.00037 0.00000 0.00143 0.00155 2.11040 A3 2.08676 -0.00139 0.00000 -0.00154 -0.00184 2.08492 A4 2.08054 0.00184 0.00000 0.00044 0.00034 2.08089 A5 2.07813 -0.00251 0.00000 0.00157 0.00166 2.07979 A6 2.11247 0.00091 0.00000 -0.00148 -0.00149 2.11098 A7 2.11307 0.00009 0.00000 -0.00137 -0.00139 2.11168 A8 2.11941 -0.00128 0.00000 -0.00206 -0.00188 2.11753 A9 2.01457 0.00173 0.00000 -0.00010 -0.00031 2.01426 A10 2.10360 -0.00041 0.00000 0.00225 0.00214 2.10574 A11 2.11640 -0.00131 0.00000 0.00449 0.00454 2.12095 A12 2.01767 0.00186 0.00000 0.00186 0.00157 2.01924 A13 2.00823 0.00925 0.00000 0.03710 0.03598 2.04421 A14 1.94453 0.00906 0.00000 0.03016 0.02927 1.97380 A15 1.86574 -0.00330 0.00000 -0.00117 -0.00097 1.86478 A16 2.10580 -0.00027 0.00000 0.01045 0.01036 2.11615 A17 1.86965 -0.00252 0.00000 0.00039 0.00013 1.86979 A18 1.87542 0.01151 0.00000 0.03917 0.03927 1.91469 A19 1.82354 0.00097 0.00000 0.00798 0.00784 1.83137 A20 1.89971 -0.00057 0.00000 -0.00031 0.00029 1.90000 A21 1.98672 0.00527 0.00000 0.00439 0.00346 1.99018 A22 1.91152 0.00279 0.00000 -0.00261 -0.00276 1.90875 A23 1.95144 -0.00601 0.00000 -0.01098 -0.01091 1.94053 A24 1.88930 -0.00221 0.00000 0.00153 0.00205 1.89135 A25 1.97940 0.00345 0.00000 0.00360 0.00421 1.98361 A26 1.84688 0.00381 0.00000 0.00560 0.00537 1.85225 A27 1.88680 -0.00184 0.00000 0.00140 0.00097 1.88777 A28 1.92708 -0.00504 0.00000 -0.00585 -0.00603 1.92105 A29 1.91763 -0.00161 0.00000 0.00052 0.00024 1.91787 A30 1.90351 0.00144 0.00000 -0.00537 -0.00490 1.89860 A31 2.30553 0.00687 0.00000 0.02935 0.02939 2.33491 A32 1.90996 0.00204 0.00000 -0.01530 -0.01536 1.89460 A33 2.06767 -0.00891 0.00000 -0.01406 -0.01403 2.05364 A34 2.31464 0.00832 0.00000 -0.01180 -0.01201 2.30263 A35 1.89724 0.00325 0.00000 0.01542 0.01564 1.91288 A36 2.07123 -0.01159 0.00000 -0.00357 -0.00358 2.06764 A37 1.88207 0.00051 0.00000 0.00077 0.00054 1.88262 D1 -0.00599 -0.00014 0.00000 0.00941 0.00935 0.00336 D2 -2.98323 -0.00187 0.00000 0.00599 0.00598 -2.97725 D3 2.98706 0.00231 0.00000 0.01386 0.01347 3.00053 D4 0.00981 0.00058 0.00000 0.01043 0.01010 0.01991 D5 0.00724 -0.00037 0.00000 0.01627 0.01636 0.02360 D6 -2.80078 -0.00123 0.00000 -0.01465 -0.01482 -2.81560 D7 -2.98310 -0.00294 0.00000 0.01182 0.01224 -2.97086 D8 0.49206 -0.00380 0.00000 -0.01911 -0.01894 0.47312 D9 2.94334 0.00130 0.00000 0.02187 0.02154 2.96488 D10 -0.49688 0.00380 0.00000 0.00763 0.00737 -0.48950 D11 -0.03080 -0.00055 0.00000 0.01819 0.01793 -0.01287 D12 2.81217 0.00196 0.00000 0.00395 0.00376 2.81593 D13 2.59155 -0.00662 0.00000 -0.01917 -0.01911 2.57243 D14 -1.65091 -0.00316 0.00000 -0.01822 -0.01812 -1.66903 D15 0.45796 -0.00291 0.00000 -0.01359 -0.01299 0.44497 D16 -0.83283 -0.00448 0.00000 -0.03284 -0.03269 -0.86552 D17 1.20791 -0.00102 0.00000 -0.03189 -0.03170 1.17620 D18 -2.96641 -0.00077 0.00000 -0.02726 -0.02657 -2.99298 D19 -0.47922 0.00120 0.00000 0.00973 0.01001 -0.46921 D20 1.63575 -0.00042 0.00000 0.00839 0.00869 1.64444 D21 -2.61012 0.00229 0.00000 0.00570 0.00622 -2.60391 D22 2.98045 0.00075 0.00000 -0.01980 -0.01978 2.96067 D23 -1.18777 -0.00087 0.00000 -0.02114 -0.02110 -1.20887 D24 0.84955 0.00185 0.00000 -0.02383 -0.02358 0.82597 D25 -0.03002 -0.00043 0.00000 0.01253 0.01303 -0.01698 D26 -2.18007 -0.01390 0.00000 -0.05003 -0.05081 -2.23088 D27 2.13916 0.01514 0.00000 0.07630 0.07765 2.21682 D28 -0.01089 0.00168 0.00000 0.01374 0.01381 0.00292 D29 -0.93777 0.01164 0.00000 0.05092 0.05124 -0.88653 D30 2.21180 0.01170 0.00000 0.05142 0.05179 2.26358 D31 3.13773 -0.00376 0.00000 -0.01531 -0.01541 3.12232 D32 0.00410 -0.00370 0.00000 -0.01481 -0.01486 -0.01076 D33 -3.14123 -0.00104 0.00000 -0.00394 -0.00310 3.13885 D34 0.01423 0.00093 0.00000 -0.00812 -0.00799 0.00624 D35 0.85552 -0.00683 0.00000 -0.04397 -0.04474 0.81078 D36 -2.27221 -0.00486 0.00000 -0.04815 -0.04963 -2.32184 D37 0.01722 0.00137 0.00000 0.00370 0.00309 0.02031 D38 -2.05204 -0.00225 0.00000 -0.00173 -0.00232 -2.05436 D39 2.13088 0.00020 0.00000 0.00833 0.00741 2.13828 D40 -2.04421 0.00078 0.00000 -0.00179 -0.00159 -2.04581 D41 2.16970 -0.00284 0.00000 -0.00722 -0.00700 2.16270 D42 0.06944 -0.00039 0.00000 0.00284 0.00272 0.07216 D43 2.13190 0.00250 0.00000 0.00726 0.00721 2.13911 D44 0.06263 -0.00112 0.00000 0.00183 0.00180 0.06444 D45 -2.03763 0.00133 0.00000 0.01189 0.01153 -2.02610 D46 0.00485 0.00428 0.00000 0.00962 0.00987 0.01472 D47 -3.13002 0.00426 0.00000 0.00982 0.01009 -3.11993 D48 -0.01162 -0.00324 0.00000 -0.00107 -0.00131 -0.01293 D49 -3.14158 -0.00175 0.00000 -0.00447 -0.00534 3.13626 Item Value Threshold Converged? Maximum Force 0.024459 0.000450 NO RMS Force 0.006656 0.000300 NO Maximum Displacement 0.255073 0.001800 NO RMS Displacement 0.075954 0.001200 NO Predicted change in Energy=-1.235440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116983 0.625895 -0.351096 2 1 0 1.639933 1.114487 -1.187184 3 6 0 1.090290 -0.781216 -0.288347 4 1 0 1.595027 -1.363842 -1.073949 5 6 0 0.277450 -1.397190 0.639856 6 1 0 0.104751 -2.484469 0.609558 7 6 0 0.352139 1.356695 0.527692 8 1 0 0.231015 2.444415 0.397059 9 6 0 -1.730839 0.618044 -0.004607 10 1 0 -1.743890 1.167564 -0.949326 11 6 0 -1.673477 -0.795673 -0.080327 12 1 0 -1.659507 -1.312878 -1.045817 13 6 0 -0.078111 -0.727279 1.927022 14 1 0 -1.103574 -1.082869 2.160830 15 1 0 0.622776 -1.074850 2.719339 16 6 0 -0.021514 0.820488 1.869621 17 1 0 0.747861 1.201777 2.580617 18 1 0 -1.008302 1.245046 2.149350 19 6 0 -2.880562 0.957451 0.886422 20 6 0 -2.797660 -1.331139 0.766203 21 8 0 -3.352417 2.007390 1.293920 22 8 0 -3.161974 -2.473683 1.015525 23 8 0 -3.506415 -0.274923 1.321097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100564 0.000000 3 C 1.408763 2.168802 0.000000 4 H 2.170276 2.481321 1.100628 0.000000 5 C 2.404096 3.391601 1.379020 2.162002 0.000000 6 H 3.409081 4.305525 2.163005 2.512155 1.101325 7 C 1.375253 2.158211 2.404465 3.392837 2.757180 8 H 2.156777 2.502715 3.407761 4.304326 3.849551 9 C 2.868833 3.606528 3.161836 4.016559 2.917144 10 H 2.972520 3.392587 3.502458 4.191887 3.631705 11 C 3.143379 3.981523 2.771622 3.463123 2.164856 12 H 3.456931 4.098583 2.901346 3.255055 2.569125 13 C 2.906742 4.005253 2.505181 3.494343 1.493988 14 H 3.763046 4.854317 3.301894 4.221989 2.078313 15 H 3.544622 4.592246 3.057935 3.926553 2.132463 16 C 2.503123 3.491546 2.908332 4.006134 2.553390 17 H 3.010453 3.872949 3.504350 4.544881 3.277570 18 H 3.339522 4.261766 3.801604 4.896251 3.303504 19 C 4.197826 4.975879 4.491181 5.409469 3.946919 20 C 4.516943 5.430381 4.065790 4.762660 3.078414 21 O 4.958844 5.645946 5.478826 6.438106 5.019452 22 O 5.457518 6.386329 4.758810 5.312881 3.623479 23 O 4.998350 5.891250 4.896564 5.739922 4.005147 6 7 8 9 10 6 H 0.000000 7 C 3.849993 0.000000 8 H 4.935078 1.102212 0.000000 9 C 3.656799 2.273267 2.710321 0.000000 10 H 4.380062 2.571126 2.709862 1.092994 0.000000 11 C 2.547561 3.017531 3.788556 1.416905 2.148119 12 H 2.688029 3.694491 4.446709 2.194918 2.483752 13 C 2.203830 2.546799 3.534967 2.876211 3.826045 14 H 2.414742 3.276845 4.163382 2.824126 3.891982 15 H 2.589701 3.284657 4.234582 3.978099 4.908016 16 C 3.539272 1.492618 2.206660 2.544702 3.321672 17 H 4.229311 2.096448 2.564996 3.628784 4.320936 18 H 4.185586 2.119679 2.458641 2.356845 3.185731 19 C 4.564599 3.276956 3.483167 1.493651 2.169364 20 C 3.127092 4.147599 4.854272 2.351930 3.208892 21 O 5.709393 3.838521 3.719722 2.499194 2.885276 22 O 3.291872 5.220992 6.006876 3.556346 4.373818 23 O 4.292890 4.263814 4.713495 2.389048 3.215911 11 12 13 14 15 11 C 0.000000 12 H 1.095384 0.000000 13 C 2.565018 3.417822 0.000000 14 H 2.330248 3.262599 1.110263 0.000000 15 H 3.631645 4.409293 1.113470 1.814464 0.000000 16 C 3.023782 3.966617 1.549865 2.208716 2.174727 17 H 4.115009 5.026920 2.197879 2.970460 2.284276 18 H 3.094907 4.144409 2.191974 2.329892 2.892615 19 C 2.337755 3.221632 3.431456 2.990771 4.445583 20 C 1.505698 2.139893 3.017962 2.208292 3.947127 21 O 3.544652 4.400510 4.312807 3.918996 5.228210 22 O 2.496444 2.802500 3.659366 2.735525 4.379959 23 O 2.365339 3.176586 3.510703 2.670501 4.432288 16 17 18 19 20 16 C 0.000000 17 H 1.114824 0.000000 18 H 1.110067 1.808859 0.000000 19 C 3.026483 4.011913 2.276633 0.000000 20 C 3.681579 4.720009 3.428065 2.293244 0.000000 21 O 3.582608 4.372285 2.609176 1.221096 3.425204 22 O 4.630716 5.589751 4.444412 3.445074 1.224864 23 O 3.693960 4.676098 3.039223 1.448924 1.387744 21 22 23 21 O 0.000000 22 O 4.493750 0.000000 23 O 2.287665 2.246454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589067 0.476571 -0.702288 2 1 0 3.288313 0.860189 -1.460664 3 6 0 2.436566 -0.915951 -0.553163 4 1 0 3.021308 -1.592374 -1.194966 5 6 0 1.426344 -1.398956 0.251730 6 1 0 1.173056 -2.470708 0.262230 7 6 0 1.744974 1.325670 -0.025635 8 1 0 1.738115 2.405389 -0.247063 9 6 0 -0.266398 0.692654 -0.874998 10 1 0 -0.069104 1.165239 -1.840593 11 6 0 -0.312774 -0.723198 -0.846186 12 1 0 -0.172782 -1.314949 -1.757285 13 6 0 0.907499 -0.606310 1.406941 14 1 0 -0.168684 -0.870680 1.474922 15 1 0 1.428292 -0.937580 2.333683 16 6 0 1.099939 0.924450 1.259224 17 1 0 1.761887 1.306847 2.070661 18 1 0 0.117632 1.436882 1.328038 19 6 0 -1.522359 1.180045 -0.230012 20 6 0 -1.607618 -1.111129 -0.182850 21 8 0 -1.970470 2.288993 0.015964 22 8 0 -2.102302 -2.202483 0.071169 23 8 0 -2.313412 0.032074 0.164675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718967 0.7874846 0.5972867 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 464.4834208085 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) = -0.147357074502E-01 A.U. after 16 cycles Convg = 0.5610D-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 -0.000980376 -0.006483524 -0.004891829 2 1 0.000140233 0.000287881 0.000121094 3 6 -0.001517610 0.006887848 -0.006174324 4 1 0.000260757 -0.000306170 0.000249616 5 6 -0.010365131 0.000905866 0.006580645 6 1 0.001501700 -0.001027583 0.000042550 7 6 -0.012343900 -0.001660492 0.008337103 8 1 -0.001354365 -0.000843050 -0.000667261 9 6 -0.025086018 -0.019883925 -0.028339617 10 1 0.015386874 0.012566922 0.000747119 11 6 -0.023306967 0.009164097 -0.018643543 12 1 0.018779307 -0.004538386 -0.001796337 13 6 0.011709566 0.017520761 -0.005655131 14 1 -0.003881349 0.001432829 0.016805693 15 1 0.002549382 -0.002147849 0.004647976 16 6 0.009240545 -0.017959811 -0.006073797 17 1 0.002593446 -0.000838416 0.007037200 18 1 -0.002648739 0.003514651 0.011296290 19 6 0.004650235 -0.009260144 0.016162180 20 6 0.015176885 -0.010537990 0.006395891 21 8 -0.001745498 -0.014490912 -0.002297487 22 8 -0.001745142 0.009328775 -0.000719412 23 8 0.002986165 0.028368622 -0.003164621 ------------------------------------------------------------------- Cartesian Forces: Max 0.028368622 RMS 0.010392687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026170220 RMS 0.005598768 Search for a saddle point. Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.08701 -0.02907 0.00196 0.00314 0.00692 Eigenvalues --- 0.01050 0.01153 0.01231 0.01450 0.01695 Eigenvalues --- 0.02292 0.02387 0.02513 0.02783 0.02820 Eigenvalues --- 0.03447 0.03584 0.03850 0.04131 0.04580 Eigenvalues --- 0.04709 0.04828 0.05507 0.06354 0.06574 Eigenvalues --- 0.07295 0.08055 0.08389 0.08692 0.09372 Eigenvalues --- 0.10131 0.11170 0.11511 0.11617 0.12037 Eigenvalues --- 0.13534 0.14501 0.15394 0.16067 0.17292 Eigenvalues --- 0.20869 0.21641 0.23217 0.28741 0.29601 Eigenvalues --- 0.31012 0.31775 0.33689 0.34953 0.35496 Eigenvalues --- 0.36135 0.36233 0.38200 0.39832 0.40027 Eigenvalues --- 0.42125 0.44542 0.45014 0.50364 0.61083 Eigenvalues --- 0.68034 0.87254 0.932061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49652 0.46710 0.29543 0.22090 0.16013 R22 R16 D26 D36 R18 1 -0.15676 -0.15098 -0.14723 -0.12908 -0.12289 RFO step: Lambda0=3.095524189D-04 Lambda=-5.17938521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.04943994 RMS(Int)= 0.00191049 Iteration 2 RMS(Cart)= 0.00208478 RMS(Int)= 0.00042546 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00042545 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07976 0.00010 0.00000 -0.00016 -0.00016 2.07961 R2 2.66218 -0.00329 0.00000 -0.00277 -0.00281 2.65937 R3 2.59885 0.00463 0.00000 0.00238 0.00236 2.60121 R4 2.07989 0.00010 0.00000 -0.00022 -0.00022 2.07967 R5 2.60597 0.00419 0.00000 0.00566 0.00564 2.61161 R6 2.08120 0.00195 0.00000 0.00155 0.00146 2.08266 R7 4.09098 -0.00606 0.00000 -0.06297 -0.06392 4.02706 R8 4.85494 -0.00590 0.00000 -0.06331 -0.06178 4.79317 R9 2.82323 -0.00599 0.00000 -0.00281 -0.00220 2.82103 R10 4.81419 -0.00218 0.00000 -0.03536 -0.03520 4.77899 R11 2.08288 0.00189 0.00000 0.00075 0.00062 2.08350 R12 4.29585 -0.00815 0.00000 0.02746 0.02740 4.32326 R13 2.82064 -0.00562 0.00000 -0.00546 -0.00547 2.81516 R14 5.12176 -0.00440 0.00000 0.03123 0.03145 5.15322 R15 2.06546 0.00549 0.00000 -0.00144 -0.00144 2.06402 R16 2.67756 -0.00749 0.00000 -0.00600 -0.00561 2.67195 R17 4.80879 0.00702 0.00000 0.05047 0.05021 4.85900 R18 4.45379 0.01417 0.00000 0.08372 0.08383 4.53763 R19 2.82259 -0.00174 0.00000 0.00055 0.00061 2.82320 R20 2.06998 0.00723 0.00000 0.00049 -0.00036 2.06962 R21 4.84718 0.00885 0.00000 0.05986 0.05820 4.90538 R22 4.40353 0.01723 0.00000 0.12622 0.12612 4.52965 R23 2.84536 -0.00279 0.00000 -0.01193 -0.01184 2.83352 R24 2.09809 0.00607 0.00000 0.00751 0.00769 2.10579 R25 2.10415 0.00558 0.00000 0.00567 0.00567 2.10982 R26 2.92882 -0.01920 0.00000 -0.02131 -0.02148 2.90734 R27 4.17307 0.00135 0.00000 -0.00709 -0.00571 4.16736 R28 5.16939 -0.00148 0.00000 0.02998 0.02913 5.19852 R29 2.10671 0.00599 0.00000 0.00653 0.00653 2.11324 R30 2.09772 0.00457 0.00000 0.00669 0.00685 2.10457 R31 4.30221 -0.00208 0.00000 0.00440 0.00473 4.30694 R32 2.30754 -0.01255 0.00000 0.00247 0.00247 2.31001 R33 2.73807 -0.02617 0.00000 -0.07526 -0.07537 2.66270 R34 2.31466 -0.00742 0.00000 -0.00485 -0.00432 2.31034 R35 2.62246 0.00538 0.00000 0.07658 0.07636 2.69882 A1 2.07861 0.00114 0.00000 0.00172 0.00173 2.08034 A2 2.11040 0.00037 0.00000 0.00035 0.00038 2.11077 A3 2.08492 -0.00128 0.00000 -0.00142 -0.00149 2.08343 A4 2.08089 0.00149 0.00000 0.00231 0.00233 2.08322 A5 2.07979 -0.00198 0.00000 -0.00040 -0.00048 2.07931 A6 2.11098 0.00067 0.00000 -0.00136 -0.00132 2.10966 A7 2.11168 -0.00008 0.00000 -0.00213 -0.00212 2.10955 A8 2.11753 -0.00074 0.00000 -0.00045 -0.00048 2.11705 A9 2.01426 0.00122 0.00000 -0.00088 -0.00093 2.01333 A10 2.10574 -0.00026 0.00000 0.00101 0.00093 2.10666 A11 2.12095 -0.00112 0.00000 0.00209 0.00219 2.12313 A12 2.01924 0.00151 0.00000 0.00233 0.00213 2.02137 A13 2.04421 0.00657 0.00000 0.04064 0.03931 2.08352 A14 1.97380 0.00584 0.00000 0.02964 0.02799 2.00179 A15 1.86478 0.00048 0.00000 0.00359 0.00334 1.86811 A16 2.11615 0.00046 0.00000 0.01179 0.01088 2.12703 A17 1.86979 -0.00373 0.00000 -0.00132 -0.00114 1.86864 A18 1.91469 0.01052 0.00000 0.04283 0.04256 1.95724 A19 1.83137 0.00099 0.00000 0.00724 0.00715 1.83853 A20 1.90000 -0.00038 0.00000 -0.00113 -0.00099 1.89900 A21 1.99018 0.00374 0.00000 0.00360 0.00344 1.99362 A22 1.90875 0.00188 0.00000 -0.00548 -0.00530 1.90345 A23 1.94053 -0.00462 0.00000 -0.01014 -0.01039 1.93014 A24 1.89135 -0.00146 0.00000 0.00548 0.00564 1.89700 A25 1.98361 0.00305 0.00000 0.00482 0.00483 1.98845 A26 1.85225 0.00303 0.00000 0.00738 0.00744 1.85969 A27 1.88777 -0.00178 0.00000 -0.00255 -0.00267 1.88510 A28 1.92105 -0.00395 0.00000 -0.00573 -0.00572 1.91533 A29 1.91787 -0.00137 0.00000 0.00064 0.00055 1.91842 A30 1.89860 0.00117 0.00000 -0.00477 -0.00466 1.89395 A31 2.33491 0.00635 0.00000 0.00078 0.00067 2.33559 A32 1.89460 0.00448 0.00000 0.01597 0.01618 1.91078 A33 2.05364 -0.01083 0.00000 -0.01676 -0.01687 2.03678 A34 2.30263 0.00558 0.00000 0.01964 0.01974 2.32237 A35 1.91288 -0.00094 0.00000 -0.01662 -0.01669 1.89619 A36 2.06764 -0.00465 0.00000 -0.00301 -0.00303 2.06461 A37 1.88262 -0.00034 0.00000 -0.00183 -0.00202 1.88060 D1 0.00336 -0.00012 0.00000 0.00654 0.00654 0.00991 D2 -2.97725 -0.00144 0.00000 0.00284 0.00294 -2.97431 D3 3.00053 0.00176 0.00000 0.01161 0.01149 3.01201 D4 0.01991 0.00044 0.00000 0.00792 0.00788 0.02780 D5 0.02360 -0.00025 0.00000 0.01122 0.01131 0.03491 D6 -2.81560 -0.00102 0.00000 -0.01062 -0.01062 -2.82622 D7 -2.97086 -0.00223 0.00000 0.00593 0.00617 -2.96469 D8 0.47312 -0.00301 0.00000 -0.01591 -0.01576 0.45736 D9 2.96488 0.00110 0.00000 0.01982 0.01966 2.98454 D10 -0.48950 0.00283 0.00000 0.00639 0.00624 -0.48326 D11 -0.01287 -0.00032 0.00000 0.01571 0.01565 0.00278 D12 2.81593 0.00141 0.00000 0.00228 0.00223 2.81816 D13 2.57243 -0.00510 0.00000 -0.01615 -0.01638 2.55605 D14 -1.66903 -0.00259 0.00000 -0.01927 -0.01928 -1.68831 D15 0.44497 -0.00224 0.00000 -0.01066 -0.01043 0.43454 D16 -0.86552 -0.00365 0.00000 -0.02910 -0.02931 -0.89483 D17 1.17620 -0.00115 0.00000 -0.03222 -0.03221 1.14399 D18 -2.99298 -0.00080 0.00000 -0.02361 -0.02337 -3.01635 D19 -0.46921 0.00088 0.00000 0.00799 0.00798 -0.46123 D20 1.64444 -0.00014 0.00000 0.00881 0.00892 1.65336 D21 -2.60391 0.00190 0.00000 0.00581 0.00601 -2.59790 D22 2.96067 0.00040 0.00000 -0.01262 -0.01274 2.94793 D23 -1.20887 -0.00061 0.00000 -0.01180 -0.01180 -1.22067 D24 0.82597 0.00142 0.00000 -0.01480 -0.01471 0.81126 D25 -0.01698 -0.00073 0.00000 0.00586 0.00588 -0.01110 D26 -2.23088 -0.01258 0.00000 -0.06440 -0.06532 -2.29621 D27 2.21682 0.01286 0.00000 0.08153 0.08236 2.29918 D28 0.00292 0.00100 0.00000 0.01127 0.01115 0.01407 D29 -0.88653 0.01030 0.00000 0.06195 0.06219 -0.82433 D30 2.26358 0.01069 0.00000 0.06345 0.06356 2.32714 D31 3.12232 -0.00323 0.00000 -0.01735 -0.01752 3.10480 D32 -0.01076 -0.00285 0.00000 -0.01585 -0.01615 -0.02691 D33 3.13885 -0.00040 0.00000 -0.00120 -0.00120 3.13766 D34 0.00624 0.00112 0.00000 -0.00349 -0.00340 0.00285 D35 0.81078 -0.00611 0.00000 -0.04824 -0.04944 0.76134 D36 -2.32184 -0.00459 0.00000 -0.05053 -0.05164 -2.37348 D37 0.02031 0.00116 0.00000 0.00345 0.00331 0.02362 D38 -2.05436 -0.00193 0.00000 -0.00512 -0.00535 -2.05971 D39 2.13828 -0.00004 0.00000 0.00395 0.00360 2.14189 D40 -2.04581 0.00065 0.00000 -0.00107 -0.00079 -2.04660 D41 2.16270 -0.00244 0.00000 -0.00964 -0.00944 2.15326 D42 0.07216 -0.00055 0.00000 -0.00057 -0.00049 0.07167 D43 2.13911 0.00209 0.00000 0.00835 0.00846 2.14757 D44 0.06444 -0.00100 0.00000 -0.00022 -0.00019 0.06424 D45 -2.02610 0.00089 0.00000 0.00886 0.00876 -2.01735 D46 0.01472 0.00354 0.00000 0.01363 0.01384 0.02856 D47 -3.11993 0.00377 0.00000 0.01478 0.01487 -3.10505 D48 -0.01293 -0.00291 0.00000 -0.00649 -0.00669 -0.01962 D49 3.13626 -0.00168 0.00000 -0.00857 -0.00866 3.12760 Item Value Threshold Converged? Maximum Force 0.026170 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.147593 0.001800 NO RMS Displacement 0.050309 0.001200 NO Predicted change in Energy=-1.409372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089429 0.605984 -0.363680 2 1 0 1.605554 1.077602 -1.213530 3 6 0 1.039734 -0.798167 -0.284203 4 1 0 1.525167 -1.400423 -1.067001 5 6 0 0.228140 -1.390092 0.664942 6 1 0 0.052173 -2.478035 0.659317 7 6 0 0.355914 1.358891 0.525055 8 1 0 0.244394 2.446597 0.383445 9 6 0 -1.738151 0.619068 -0.023980 10 1 0 -1.724303 1.230509 -0.928920 11 6 0 -1.652519 -0.787813 -0.136098 12 1 0 -1.582552 -1.287232 -1.108278 13 6 0 -0.102756 -0.695602 1.944285 14 1 0 -1.140127 -1.016711 2.194269 15 1 0 0.592343 -1.056532 2.739945 16 6 0 -0.014137 0.838595 1.871021 17 1 0 0.768048 1.206068 2.580737 18 1 0 -0.991457 1.289189 2.157576 19 6 0 -2.863640 0.915787 0.912601 20 6 0 -2.741408 -1.364420 0.718390 21 8 0 -3.333008 1.946755 1.372023 22 8 0 -3.094094 -2.509605 0.961004 23 8 0 -3.462760 -0.291174 1.324537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100480 0.000000 3 C 1.407276 2.168481 0.000000 4 H 2.170298 2.483654 1.100513 0.000000 5 C 2.405036 3.393441 1.382005 2.163796 0.000000 6 H 3.410805 4.308492 2.165055 2.512197 1.102096 7 C 1.376503 2.159491 2.403207 3.393465 2.755504 8 H 2.158735 2.505441 3.406877 4.306243 3.847036 9 C 2.847942 3.578498 3.129363 3.976868 2.894415 10 H 2.937110 3.345495 3.488709 4.183292 3.635929 11 C 3.084273 3.905852 2.696344 3.367426 2.131029 12 H 3.358299 3.970836 2.791894 3.110054 2.536434 13 C 2.905535 4.004295 2.506384 3.494960 1.492825 14 H 3.761271 4.851599 3.307927 4.229292 2.085763 15 H 3.555775 4.605550 3.067960 3.934623 2.132966 16 C 2.503168 3.492131 2.904242 4.001828 2.545657 17 H 3.022081 3.887722 3.506943 4.546758 3.271363 18 H 3.339699 4.260704 3.800668 4.895437 3.300594 19 C 4.165528 4.951800 4.427901 5.342779 3.864909 20 C 4.441697 5.347136 3.952577 4.625211 2.970140 21 O 4.936423 5.641800 5.422043 6.383909 4.931154 22 O 5.381779 6.299472 4.644146 5.165333 3.518267 23 O 4.937346 5.831221 4.808070 5.641746 3.907099 6 7 8 9 10 6 H 0.000000 7 C 3.851271 0.000000 8 H 4.936097 1.102540 0.000000 9 C 3.642005 2.287769 2.726966 0.000000 10 H 4.408136 2.541226 2.660252 1.092231 0.000000 11 C 2.528934 3.013183 3.785448 1.413937 2.169641 12 H 2.686025 3.664341 4.416384 2.198612 2.528098 13 C 2.202774 2.538806 3.525642 2.876967 3.820291 14 H 2.431692 3.266175 4.146141 2.820289 3.891731 15 H 2.577105 3.285712 4.236281 3.984735 4.904893 16 C 3.531665 1.489721 2.205763 2.571273 3.304229 17 H 4.216271 2.102150 2.577056 3.661987 4.304660 18 H 4.186397 2.117875 2.452440 2.401208 3.172848 19 C 4.481534 3.272929 3.504749 1.493972 2.188227 20 C 3.007942 4.128826 4.852943 2.343472 3.237559 21 O 5.616597 3.830285 3.744988 2.501028 2.897460 22 O 3.160855 5.201718 6.003584 3.549277 4.408695 23 O 4.192807 4.236054 4.703619 2.370931 3.227354 11 12 13 14 15 11 C 0.000000 12 H 1.095193 0.000000 13 C 2.595816 3.443539 0.000000 14 H 2.396988 3.343014 1.114334 0.000000 15 H 3.658311 4.426310 1.116471 1.816810 0.000000 16 C 3.059089 3.981870 1.538501 2.194198 2.171256 17 H 4.149205 5.034947 2.186257 2.954866 2.274989 18 H 3.164157 4.201565 2.185104 2.310979 2.889633 19 C 2.338555 3.252450 3.359082 2.889242 4.378704 20 C 1.499434 2.164629 2.985401 2.205271 3.910930 21 O 3.546313 4.435612 4.212370 3.777160 5.128286 22 O 2.499267 2.839170 3.633944 2.750938 4.343486 23 O 2.378461 3.232012 3.440534 2.584078 4.362684 16 17 18 19 20 16 C 0.000000 17 H 1.118278 0.000000 18 H 1.113689 1.811582 0.000000 19 C 3.007357 4.007006 2.279137 0.000000 20 C 3.690507 4.732021 3.489302 2.291725 0.000000 21 O 3.534391 4.339155 2.555846 1.222402 3.426530 22 O 4.639473 5.598741 4.503744 3.433477 1.222578 23 O 3.669880 4.660419 3.049400 1.409038 1.428153 21 22 23 21 O 0.000000 22 O 4.481647 0.000000 23 O 2.242189 2.278049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.567028 0.405849 -0.719692 2 1 0 3.270064 0.735511 -1.499512 3 6 0 2.367151 -0.971828 -0.513585 4 1 0 2.923365 -1.695645 -1.128275 5 6 0 1.345361 -1.386272 0.319552 6 1 0 1.067899 -2.450689 0.387736 7 6 0 1.763715 1.310305 -0.062874 8 1 0 1.785954 2.380027 -0.328948 9 6 0 -0.260786 0.677841 -0.920354 10 1 0 -0.026049 1.178787 -1.862118 11 6 0 -0.294238 -0.734998 -0.875790 12 1 0 -0.100968 -1.346284 -1.763722 13 6 0 0.860835 -0.526333 1.439492 14 1 0 -0.230801 -0.734977 1.520359 15 1 0 1.364175 -0.846883 2.383104 16 6 0 1.110407 0.977820 1.234010 17 1 0 1.785438 1.362049 2.038527 18 1 0 0.146353 1.532961 1.286184 19 6 0 -1.500939 1.166493 -0.245676 20 6 0 -1.569136 -1.123510 -0.188770 21 8 0 -1.941870 2.276649 0.013942 22 8 0 -2.069512 -2.202457 0.094419 23 8 0 -2.278844 0.064926 0.162738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667502 0.8063702 0.6109090 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 465.9578324746 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) = -0.251524926343E-01 A.U. after 15 cycles Convg = 0.7062D-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 -0.000710810 -0.004878782 -0.003389395 2 1 0.000096586 0.000291740 0.000141019 3 6 -0.000033813 0.005359926 -0.004533570 4 1 0.000168014 -0.000291935 0.000213457 5 6 -0.007557184 0.000821003 0.003865992 6 1 0.001403724 -0.000772352 -0.000043331 7 6 -0.011639204 -0.002000767 0.005097550 8 1 -0.000919076 -0.001038781 -0.000442732 9 6 -0.019114315 -0.013147924 -0.025656505 10 1 0.012860803 0.009736847 0.001708535 11 6 -0.021309984 0.007133256 -0.014490223 12 1 0.014899075 -0.003643724 -0.000652180 13 6 0.009248797 0.010821682 -0.003701993 14 1 -0.002141681 0.001498075 0.014732551 15 1 0.001510201 -0.001738033 0.003358284 16 6 0.008165952 -0.011289588 -0.003298593 17 1 0.001526952 -0.000389003 0.005198043 18 1 -0.001239172 0.003246373 0.010077464 19 6 0.009337222 0.001804109 0.009220766 20 6 0.000717780 0.004413826 0.012456903 21 8 -0.001024529 -0.005511308 -0.002534280 22 8 -0.002102013 0.013463358 0.000128033 23 8 0.007856674 -0.013887999 -0.007455796 ------------------------------------------------------------------- Cartesian Forces: Max 0.025656505 RMS 0.008010699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019439535 RMS 0.004282309 Search for a saddle point. Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.08690 -0.00351 0.00077 0.00201 0.00667 Eigenvalues --- 0.00752 0.01068 0.01225 0.01490 0.01702 Eigenvalues --- 0.02292 0.02397 0.02597 0.02801 0.02820 Eigenvalues --- 0.03431 0.03582 0.03849 0.04132 0.04568 Eigenvalues --- 0.04688 0.04882 0.05547 0.06344 0.06569 Eigenvalues --- 0.07270 0.07990 0.08425 0.08834 0.09393 Eigenvalues --- 0.10068 0.11077 0.11512 0.11607 0.12029 Eigenvalues --- 0.13455 0.14493 0.15339 0.16208 0.18879 Eigenvalues --- 0.20846 0.22895 0.24239 0.28849 0.29917 Eigenvalues --- 0.31042 0.31730 0.33640 0.34982 0.35496 Eigenvalues --- 0.36115 0.36226 0.38090 0.39822 0.39994 Eigenvalues --- 0.42088 0.44395 0.45014 0.50351 0.61012 Eigenvalues --- 0.67995 0.87420 0.932931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49100 0.47501 0.28989 0.22447 0.16094 R22 D26 R16 D36 D35 1 -0.15889 -0.15070 -0.15020 -0.13112 -0.12305 RFO step: Lambda0=2.306755511D-04 Lambda=-3.36435127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03256851 RMS(Int)= 0.00072469 Iteration 2 RMS(Cart)= 0.00092673 RMS(Int)= 0.00028652 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00028652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07961 0.00006 0.00000 -0.00038 -0.00038 2.07923 R2 2.65937 -0.00269 0.00000 -0.00315 -0.00317 2.65620 R3 2.60121 0.00323 0.00000 0.00364 0.00364 2.60485 R4 2.07967 0.00008 0.00000 -0.00016 -0.00016 2.07951 R5 2.61161 0.00361 0.00000 0.00356 0.00354 2.61515 R6 2.08266 0.00151 0.00000 0.00124 0.00125 2.08391 R7 4.02706 -0.00307 0.00000 -0.00444 -0.00452 4.02254 R8 4.79317 -0.00425 0.00000 -0.06820 -0.06782 4.72535 R9 2.82103 -0.00361 0.00000 -0.00382 -0.00366 2.81737 R10 4.77899 -0.00176 0.00000 0.00217 0.00215 4.78115 R11 2.08350 0.00121 0.00000 0.00180 0.00168 2.08518 R12 4.32326 -0.00771 0.00000 -0.02084 -0.02094 4.30231 R13 2.81516 -0.00415 0.00000 -0.00285 -0.00286 2.81231 R14 5.15322 -0.00366 0.00000 -0.01298 -0.01278 5.14044 R15 2.06402 0.00420 0.00000 -0.00168 -0.00168 2.06234 R16 2.67195 -0.00523 0.00000 -0.00242 -0.00209 2.66987 R17 4.85900 0.00569 0.00000 0.07479 0.07442 4.93342 R18 4.53763 0.01313 0.00000 0.13399 0.13406 4.67168 R19 2.82320 -0.00265 0.00000 -0.00658 -0.00650 2.81669 R20 2.06962 0.00556 0.00000 0.00310 0.00290 2.07252 R21 4.90538 0.00690 0.00000 0.06375 0.06341 4.96879 R22 4.52965 0.01238 0.00000 0.11569 0.11573 4.64538 R23 2.83352 -0.00096 0.00000 0.00069 0.00079 2.83431 R24 2.10579 0.00488 0.00000 0.00535 0.00531 2.11109 R25 2.10982 0.00390 0.00000 0.00440 0.00440 2.11423 R26 2.90734 -0.01236 0.00000 -0.01202 -0.01212 2.89523 R27 4.16736 0.00375 0.00000 0.04440 0.04478 4.21213 R28 5.19852 -0.00216 0.00000 0.00943 0.00909 5.20761 R29 2.11324 0.00424 0.00000 0.00457 0.00457 2.11781 R30 2.10457 0.00320 0.00000 0.00305 0.00314 2.10771 R31 4.30694 -0.00160 0.00000 0.01005 0.01026 4.31720 R32 2.31001 -0.00521 0.00000 -0.00115 -0.00115 2.30885 R33 2.66270 -0.00331 0.00000 0.03541 0.03526 2.69796 R34 2.31034 -0.01063 0.00000 0.00068 0.00089 2.31122 R35 2.69882 -0.01944 0.00000 -0.04388 -0.04410 2.65472 A1 2.08034 0.00087 0.00000 0.00322 0.00322 2.08356 A2 2.11077 0.00015 0.00000 -0.00021 -0.00019 2.11058 A3 2.08343 -0.00086 0.00000 -0.00282 -0.00284 2.08059 A4 2.08322 0.00110 0.00000 0.00282 0.00284 2.08605 A5 2.07931 -0.00139 0.00000 -0.00101 -0.00104 2.07827 A6 2.10966 0.00038 0.00000 -0.00154 -0.00153 2.10813 A7 2.10955 -0.00023 0.00000 -0.00390 -0.00391 2.10564 A8 2.11705 -0.00050 0.00000 0.00181 0.00179 2.11884 A9 2.01333 0.00091 0.00000 -0.00083 -0.00086 2.01247 A10 2.10666 -0.00031 0.00000 -0.00076 -0.00076 2.10590 A11 2.12313 -0.00068 0.00000 0.00045 0.00053 2.12367 A12 2.02137 0.00099 0.00000 0.00051 0.00045 2.02181 A13 2.08352 0.00584 0.00000 0.03821 0.03684 2.12036 A14 2.00179 0.00561 0.00000 0.02824 0.02660 2.02839 A15 1.86811 -0.00311 0.00000 0.00047 0.00019 1.86830 A16 2.12703 -0.00009 0.00000 0.01811 0.01685 2.14388 A17 1.86864 -0.00092 0.00000 -0.00132 -0.00127 1.86737 A18 1.95724 0.00716 0.00000 0.03779 0.03697 1.99421 A19 1.83853 0.00142 0.00000 0.01223 0.01220 1.85073 A20 1.89900 -0.00007 0.00000 -0.00096 -0.00092 1.89808 A21 1.99362 0.00202 0.00000 -0.00105 -0.00104 1.99258 A22 1.90345 0.00095 0.00000 -0.01211 -0.01204 1.89141 A23 1.93014 -0.00349 0.00000 -0.00552 -0.00564 1.92451 A24 1.89700 -0.00075 0.00000 0.00666 0.00669 1.90368 A25 1.98845 0.00227 0.00000 0.00357 0.00351 1.99196 A26 1.85969 0.00215 0.00000 0.00563 0.00567 1.86536 A27 1.88510 -0.00143 0.00000 0.00002 -0.00002 1.88508 A28 1.91533 -0.00260 0.00000 -0.00212 -0.00208 1.91324 A29 1.91842 -0.00123 0.00000 -0.00152 -0.00158 1.91684 A30 1.89395 0.00092 0.00000 -0.00586 -0.00580 1.88815 A31 2.33559 0.00250 0.00000 0.00874 0.00861 2.34420 A32 1.91078 0.00046 0.00000 -0.00952 -0.00927 1.90151 A33 2.03678 -0.00296 0.00000 0.00077 0.00065 2.03742 A34 2.32237 0.00606 0.00000 0.00401 0.00398 2.32634 A35 1.89619 0.00271 0.00000 0.00995 0.01002 1.90621 A36 2.06461 -0.00878 0.00000 -0.01398 -0.01403 2.05058 A37 1.88060 0.00079 0.00000 0.00044 0.00033 1.88093 D1 0.00991 -0.00012 0.00000 0.00147 0.00149 0.01140 D2 -2.97431 -0.00085 0.00000 -0.00032 -0.00025 -2.97456 D3 3.01201 0.00115 0.00000 0.00300 0.00297 3.01498 D4 0.02780 0.00042 0.00000 0.00121 0.00122 0.02902 D5 0.03491 -0.00027 0.00000 -0.00055 -0.00048 0.03444 D6 -2.82622 -0.00044 0.00000 -0.00149 -0.00147 -2.82769 D7 -2.96469 -0.00162 0.00000 -0.00238 -0.00225 -2.96694 D8 0.45736 -0.00179 0.00000 -0.00332 -0.00325 0.45411 D9 2.98454 0.00070 0.00000 0.01049 0.01045 2.99499 D10 -0.48326 0.00152 0.00000 -0.00039 -0.00044 -0.48370 D11 0.00278 -0.00011 0.00000 0.00827 0.00827 0.01105 D12 2.81816 0.00072 0.00000 -0.00261 -0.00261 2.81554 D13 2.55605 -0.00351 0.00000 0.00163 0.00156 2.55762 D14 -1.68831 -0.00170 0.00000 -0.00652 -0.00652 -1.69483 D15 0.43454 -0.00135 0.00000 0.00064 0.00071 0.43525 D16 -0.89483 -0.00291 0.00000 -0.00926 -0.00935 -0.90419 D17 1.14399 -0.00111 0.00000 -0.01741 -0.01744 1.12655 D18 -3.01635 -0.00075 0.00000 -0.01025 -0.01021 -3.02655 D19 -0.46123 0.00024 0.00000 0.00183 0.00179 -0.45944 D20 1.65336 -0.00012 0.00000 0.00530 0.00534 1.65869 D21 -2.59790 0.00134 0.00000 0.00138 0.00148 -2.59641 D22 2.94793 0.00026 0.00000 0.00113 0.00102 2.94895 D23 -1.22067 -0.00010 0.00000 0.00460 0.00457 -1.21610 D24 0.81126 0.00136 0.00000 0.00068 0.00072 0.81198 D25 -0.01110 -0.00033 0.00000 -0.00225 -0.00249 -0.01359 D26 -2.29621 -0.01005 0.00000 -0.07500 -0.07559 -2.37180 D27 2.29918 0.01012 0.00000 0.07538 0.07588 2.37505 D28 0.01407 0.00040 0.00000 0.00264 0.00277 0.01684 D29 -0.82433 0.00820 0.00000 0.07730 0.07749 -0.74684 D30 2.32714 0.00843 0.00000 0.07898 0.07908 2.40622 D31 3.10480 -0.00209 0.00000 -0.00238 -0.00250 3.10230 D32 -0.02691 -0.00187 0.00000 -0.00070 -0.00091 -0.02782 D33 3.13766 -0.00054 0.00000 -0.00798 -0.00799 3.12967 D34 0.00285 0.00118 0.00000 -0.00321 -0.00328 -0.00043 D35 0.76134 -0.00578 0.00000 -0.06461 -0.06520 0.69614 D36 -2.37348 -0.00406 0.00000 -0.05984 -0.06048 -2.43396 D37 0.02362 0.00089 0.00000 -0.00099 -0.00102 0.02260 D38 -2.05971 -0.00151 0.00000 -0.00905 -0.00912 -2.06883 D39 2.14189 -0.00028 0.00000 0.00039 0.00022 2.14211 D40 -2.04660 0.00021 0.00000 -0.01206 -0.01197 -2.05856 D41 2.15326 -0.00219 0.00000 -0.02012 -0.02007 2.13319 D42 0.07167 -0.00096 0.00000 -0.01068 -0.01072 0.06095 D43 2.14757 0.00162 0.00000 0.00197 0.00203 2.14960 D44 0.06424 -0.00079 0.00000 -0.00609 -0.00607 0.05817 D45 -2.01735 0.00044 0.00000 0.00335 0.00328 -2.01407 D46 0.02856 0.00267 0.00000 -0.00124 -0.00106 0.02750 D47 -3.10505 0.00282 0.00000 0.00006 0.00015 -3.10491 D48 -0.01962 -0.00237 0.00000 0.00273 0.00266 -0.01696 D49 3.12760 -0.00101 0.00000 0.00663 0.00646 3.13406 Item Value Threshold Converged? Maximum Force 0.019440 0.000450 NO RMS Force 0.004282 0.000300 NO Maximum Displacement 0.126017 0.001800 NO RMS Displacement 0.033066 0.001200 NO Predicted change in Energy=-1.015197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051874 0.618150 -0.365868 2 1 0 1.551090 1.099722 -1.219967 3 6 0 1.009896 -0.784942 -0.293191 4 1 0 1.485579 -1.383388 -1.084731 5 6 0 0.215291 -1.385116 0.667806 6 1 0 0.053771 -2.475968 0.662406 7 6 0 0.328607 1.360723 0.542720 8 1 0 0.209974 2.449911 0.411746 9 6 0 -1.729469 0.604427 -0.070175 10 1 0 -1.657618 1.235818 -0.957425 11 6 0 -1.658164 -0.803816 -0.158850 12 1 0 -1.540963 -1.334512 -1.111446 13 6 0 -0.097707 -0.700905 1.954907 14 1 0 -1.130963 -1.022625 2.232189 15 1 0 0.609070 -1.070132 2.739670 16 6 0 -0.017744 0.827645 1.888318 17 1 0 0.769837 1.194476 2.596214 18 1 0 -0.994368 1.271227 2.194008 19 6 0 -2.831424 0.927140 0.880209 20 6 0 -2.738572 -1.353883 0.724160 21 8 0 -3.288189 1.964165 1.337069 22 8 0 -3.106507 -2.489308 0.991134 23 8 0 -3.433317 -0.289568 1.322556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100279 0.000000 3 C 1.405599 2.168816 0.000000 4 H 2.170488 2.487653 1.100431 0.000000 5 C 2.404460 3.394476 1.383879 2.164491 0.000000 6 H 3.409856 4.309391 2.164927 2.509241 1.102758 7 C 1.378428 2.160938 2.401412 3.393719 2.751021 8 H 2.160747 2.506808 3.406036 4.308223 3.843569 9 C 2.797050 3.511325 3.079643 3.913727 2.878365 10 H 2.841268 3.222307 3.411790 4.093426 3.608110 11 C 3.067434 3.879271 2.671507 3.328105 2.128639 12 H 3.330402 3.936758 2.734676 3.027054 2.500545 13 C 2.906448 4.005074 2.507547 3.494564 1.490886 14 H 3.769193 4.859542 3.319234 4.240094 2.095494 15 H 3.562406 4.612417 3.072497 3.936043 2.132345 16 C 2.503861 3.492377 2.900940 3.998457 2.537767 17 H 3.030779 3.896482 3.510610 4.550497 3.268115 18 H 3.341644 4.261924 3.798824 4.893592 3.293740 19 C 4.090011 4.862813 4.366214 5.275987 3.830680 20 C 4.409598 5.310462 3.925520 4.595259 2.954565 21 O 4.852617 5.541147 5.356199 6.313484 4.892848 22 O 5.365620 6.281984 4.636715 5.159411 3.515412 23 O 4.877670 5.765316 4.753754 5.584533 3.865393 6 7 8 9 10 6 H 0.000000 7 C 3.848384 0.000000 8 H 4.934725 1.103430 0.000000 9 C 3.633931 2.276686 2.720202 0.000000 10 H 4.396597 2.492214 2.614680 1.091343 0.000000 11 C 2.530074 3.020711 3.795031 1.412833 2.190395 12 H 2.644362 3.673670 4.439341 2.208906 2.577582 13 C 2.200989 2.535020 3.521882 2.909896 3.829608 14 H 2.445408 3.265730 4.143745 2.882080 3.943548 15 H 2.568999 3.288511 4.239010 4.020962 4.911598 16 C 3.524461 1.488208 2.205417 2.610656 3.309690 17 H 4.210050 2.106931 2.580980 3.701934 4.303789 18 H 4.181611 2.117787 2.452793 2.472149 3.220665 19 C 4.466870 3.207442 3.433422 1.490530 2.202272 20 C 3.009995 4.099950 4.822900 2.341844 3.271504 21 O 5.598093 3.751845 3.650933 2.501765 2.907568 22 O 3.177357 5.179172 5.977509 3.548775 4.446653 23 O 4.168445 4.181349 4.648429 2.375295 3.267755 11 12 13 14 15 11 C 0.000000 12 H 1.096729 0.000000 13 C 2.629371 3.447749 0.000000 14 H 2.458229 3.383086 1.117142 0.000000 15 H 3.689538 4.418556 1.118800 1.813149 0.000000 16 C 3.089262 3.999213 1.532087 2.186550 2.172384 17 H 4.180759 5.048002 2.180912 2.942973 2.274836 18 H 3.206614 4.244369 2.179559 2.298232 2.889762 19 C 2.335036 3.278270 3.358379 2.919075 4.391319 20 C 1.499853 2.191824 2.985847 2.228966 3.917843 21 O 3.543511 4.464224 4.202796 3.791540 5.134479 22 O 2.502207 2.864494 3.630444 2.755749 4.344762 23 O 2.368582 3.255347 3.419849 2.581790 4.354123 16 17 18 19 20 16 C 0.000000 17 H 1.120699 0.000000 18 H 1.115351 1.811100 0.000000 19 C 2.990481 3.998152 2.284564 0.000000 20 C 3.676578 4.723097 3.477628 2.288239 0.000000 21 O 3.505904 4.318037 2.544822 1.221792 3.418651 22 O 4.620344 5.583242 4.477685 3.429299 1.223046 23 O 3.637911 4.635849 3.023902 1.427699 1.404818 21 22 23 21 O 0.000000 22 O 4.470581 0.000000 23 O 2.258447 2.248445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.534329 0.394803 -0.723836 2 1 0 3.226144 0.734660 -1.509013 3 6 0 2.327063 -0.982739 -0.536408 4 1 0 2.866758 -1.703328 -1.169203 5 6 0 1.314457 -1.401610 0.308751 6 1 0 1.038177 -2.467448 0.369856 7 6 0 1.747530 1.293216 -0.035456 8 1 0 1.773672 2.368406 -0.282112 9 6 0 -0.240082 0.666841 -0.952163 10 1 0 0.055919 1.190511 -1.862758 11 6 0 -0.308601 -0.743402 -0.901022 12 1 0 -0.083719 -1.381401 -1.764271 13 6 0 0.855750 -0.557968 1.449189 14 1 0 -0.239111 -0.752477 1.556208 15 1 0 1.368152 -0.904146 2.381562 16 6 0 1.112810 0.940967 1.263703 17 1 0 1.798286 1.307933 2.070812 18 1 0 0.151980 1.502022 1.341367 19 6 0 -1.450584 1.188619 -0.256381 20 6 0 -1.581526 -1.094903 -0.189918 21 8 0 -1.864724 2.305909 0.013666 22 8 0 -2.112698 -2.156893 0.103128 23 8 0 -2.250471 0.086275 0.171806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605939 0.8174437 0.6208267 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 466.7404326524 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) = -0.336874195018E-01 A.U. after 15 cycles Convg = 0.5438D-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 -0.000445770 -0.002798952 -0.001827099 2 1 0.000082374 0.000260455 0.000108991 3 6 0.000124439 0.003277525 -0.002837932 4 1 0.000114683 -0.000210397 0.000165287 5 6 -0.004923025 -0.000687490 0.002417055 6 1 0.001113051 -0.000428186 -0.000121958 7 6 -0.008957708 -0.002197115 0.002877086 8 1 -0.000721184 -0.001552751 -0.000326629 9 6 -0.017011585 -0.011091195 -0.020020266 10 1 0.009804039 0.006895103 0.001479121 11 6 -0.016489237 0.006900231 -0.013930218 12 1 0.011018088 -0.002196969 0.001539518 13 6 0.006585841 0.007303442 -0.002367301 14 1 -0.001219824 0.001066380 0.011916657 15 1 0.001282690 -0.001062329 0.002236184 16 6 0.007372392 -0.007321283 -0.001863678 17 1 0.000899209 -0.000293598 0.003748955 18 1 -0.001131693 0.002799237 0.008791946 19 6 0.003697604 -0.004228262 0.009945162 20 6 0.004891556 -0.003115550 0.005550426 21 8 -0.000888063 -0.008478956 -0.002571427 22 8 -0.000372629 0.007900532 -0.000813233 23 8 0.005174752 0.009260131 -0.004096647 ------------------------------------------------------------------- Cartesian Forces: Max 0.020020266 RMS 0.006248691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013367790 RMS 0.003179372 Search for a saddle point. Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.08696 0.00032 0.00199 0.00327 0.00728 Eigenvalues --- 0.00975 0.01224 0.01285 0.01589 0.01723 Eigenvalues --- 0.02289 0.02402 0.02626 0.02819 0.03138 Eigenvalues --- 0.03430 0.03592 0.03846 0.04138 0.04564 Eigenvalues --- 0.04671 0.04928 0.05657 0.06330 0.06571 Eigenvalues --- 0.07237 0.07993 0.08364 0.08781 0.09427 Eigenvalues --- 0.10033 0.11138 0.11506 0.11623 0.12035 Eigenvalues --- 0.13446 0.14546 0.15363 0.16212 0.18773 Eigenvalues --- 0.20892 0.22869 0.24965 0.28794 0.30025 Eigenvalues --- 0.31031 0.31720 0.33635 0.35017 0.35495 Eigenvalues --- 0.36151 0.36226 0.38045 0.39811 0.39977 Eigenvalues --- 0.42066 0.44349 0.45000 0.50349 0.61017 Eigenvalues --- 0.67963 0.87546 0.933741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49143 0.47376 0.28962 0.22460 0.16609 D26 R16 R22 D36 D35 1 -0.15622 -0.14940 -0.14870 -0.13586 -0.12756 RFO step: Lambda0=6.271588982D-05 Lambda=-1.82361945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.03144235 RMS(Int)= 0.00063924 Iteration 2 RMS(Cart)= 0.00075362 RMS(Int)= 0.00024842 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00024842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00007 0.00000 -0.00004 -0.00004 2.07919 R2 2.65620 -0.00157 0.00000 -0.00256 -0.00258 2.65362 R3 2.60485 0.00198 0.00000 0.00404 0.00405 2.60891 R4 2.07951 0.00005 0.00000 -0.00034 -0.00034 2.07918 R5 2.61515 0.00211 0.00000 0.00274 0.00272 2.61787 R6 2.08391 0.00024 0.00000 -0.00036 -0.00034 2.08357 R7 4.02254 -0.00227 0.00000 0.01237 0.01224 4.03478 R8 4.72535 -0.00348 0.00000 -0.05310 -0.05275 4.67259 R9 2.81737 -0.00249 0.00000 -0.00281 -0.00267 2.81470 R10 4.78115 0.00003 0.00000 0.02058 0.02054 4.80169 R11 2.08518 0.00053 0.00000 -0.00001 -0.00005 2.08513 R12 4.30231 -0.00481 0.00000 -0.03546 -0.03534 4.26697 R13 2.81231 -0.00328 0.00000 -0.00522 -0.00520 2.80711 R14 5.14044 -0.00340 0.00000 -0.03732 -0.03725 5.10319 R15 2.06234 0.00343 0.00000 0.00036 0.00036 2.06270 R16 2.66987 -0.00521 0.00000 -0.00864 -0.00837 2.66150 R17 4.93342 0.00510 0.00000 0.08029 0.07987 5.01329 R18 4.67168 0.00985 0.00000 0.14108 0.14117 4.81285 R19 2.81669 -0.00195 0.00000 -0.00036 -0.00026 2.81643 R20 2.07252 0.00276 0.00000 -0.00088 -0.00106 2.07146 R21 4.96879 0.00520 0.00000 0.06434 0.06402 5.03281 R22 4.64538 0.01122 0.00000 0.12943 0.12946 4.77483 R23 2.83431 -0.00203 0.00000 -0.00638 -0.00629 2.82802 R24 2.11109 0.00269 0.00000 0.00396 0.00394 2.11503 R25 2.11423 0.00273 0.00000 0.00395 0.00395 2.11818 R26 2.89523 -0.00874 0.00000 0.00028 0.00020 2.89542 R27 4.21213 0.00223 0.00000 0.04071 0.04121 4.25335 R28 5.20761 -0.00217 0.00000 -0.01481 -0.01520 5.19241 R29 2.11781 0.00290 0.00000 0.00363 0.00363 2.12144 R30 2.10771 0.00327 0.00000 0.00492 0.00497 2.11268 R31 4.31720 -0.00056 0.00000 0.01219 0.01232 4.32952 R32 2.30885 -0.00783 0.00000 -0.00145 -0.00145 2.30740 R33 2.69796 -0.01337 0.00000 -0.03787 -0.03797 2.65999 R34 2.31122 -0.00607 0.00000 -0.00275 -0.00252 2.30871 R35 2.65472 -0.00378 0.00000 0.01008 0.00989 2.66461 A1 2.08356 0.00053 0.00000 0.00234 0.00233 2.08589 A2 2.11058 -0.00006 0.00000 -0.00189 -0.00188 2.10870 A3 2.08059 -0.00037 0.00000 -0.00041 -0.00041 2.08018 A4 2.08605 0.00090 0.00000 0.00253 0.00255 2.08860 A5 2.07827 -0.00127 0.00000 -0.00202 -0.00207 2.07620 A6 2.10813 0.00040 0.00000 -0.00080 -0.00077 2.10736 A7 2.10564 0.00004 0.00000 -0.00273 -0.00271 2.10293 A8 2.11884 -0.00073 0.00000 -0.00215 -0.00218 2.11666 A9 2.01247 0.00090 0.00000 0.00350 0.00350 2.01596 A10 2.10590 -0.00036 0.00000 -0.00235 -0.00239 2.10351 A11 2.12367 -0.00031 0.00000 -0.00141 -0.00138 2.12229 A12 2.02181 0.00056 0.00000 0.00032 0.00024 2.02205 A13 2.12036 0.00361 0.00000 0.03321 0.03206 2.15243 A14 2.02839 0.00331 0.00000 0.02410 0.02270 2.05109 A15 1.86830 -0.00102 0.00000 -0.00192 -0.00221 1.86609 A16 2.14388 0.00000 0.00000 0.01580 0.01474 2.15862 A17 1.86737 -0.00148 0.00000 -0.00118 -0.00114 1.86623 A18 1.99421 0.00512 0.00000 0.03126 0.03055 2.02476 A19 1.85073 0.00095 0.00000 0.01742 0.01740 1.86813 A20 1.89808 -0.00030 0.00000 -0.00188 -0.00186 1.89622 A21 1.99258 0.00210 0.00000 0.00123 0.00127 1.99385 A22 1.89141 0.00100 0.00000 -0.00706 -0.00701 1.88440 A23 1.92451 -0.00314 0.00000 -0.01104 -0.01119 1.91332 A24 1.90368 -0.00057 0.00000 0.00114 0.00114 1.90483 A25 1.99196 0.00093 0.00000 -0.00196 -0.00205 1.98991 A26 1.86536 0.00183 0.00000 0.00839 0.00847 1.87383 A27 1.88508 -0.00058 0.00000 0.00425 0.00419 1.88927 A28 1.91324 -0.00167 0.00000 -0.00097 -0.00092 1.91232 A29 1.91684 -0.00084 0.00000 -0.00357 -0.00359 1.91325 A30 1.88815 0.00040 0.00000 -0.00615 -0.00613 1.88202 A31 2.34420 0.00323 0.00000 0.00480 0.00467 2.34888 A32 1.90151 0.00211 0.00000 0.00571 0.00595 1.90746 A33 2.03742 -0.00534 0.00000 -0.01046 -0.01059 2.02683 A34 2.32634 0.00329 0.00000 0.00820 0.00818 2.33453 A35 1.90621 -0.00016 0.00000 -0.00511 -0.00506 1.90115 A36 2.05058 -0.00313 0.00000 -0.00312 -0.00315 2.04742 A37 1.88093 0.00049 0.00000 0.00239 0.00232 1.88325 D1 0.01140 -0.00014 0.00000 -0.00064 -0.00062 0.01078 D2 -2.97456 -0.00042 0.00000 0.00149 0.00154 -2.97302 D3 3.01498 0.00064 0.00000 -0.00048 -0.00050 3.01449 D4 0.02902 0.00036 0.00000 0.00164 0.00167 0.03068 D5 0.03444 -0.00035 0.00000 -0.00580 -0.00575 0.02869 D6 -2.82769 0.00003 0.00000 0.00896 0.00899 -2.81870 D7 -2.96694 -0.00119 0.00000 -0.00630 -0.00622 -2.97317 D8 0.45411 -0.00081 0.00000 0.00846 0.00852 0.46263 D9 2.99499 0.00000 0.00000 -0.00368 -0.00372 2.99127 D10 -0.48370 0.00088 0.00000 -0.00791 -0.00794 -0.49164 D11 0.01105 -0.00033 0.00000 -0.00183 -0.00183 0.00922 D12 2.81554 0.00055 0.00000 -0.00606 -0.00606 2.80949 D13 2.55762 -0.00263 0.00000 0.00448 0.00440 2.56202 D14 -1.69483 -0.00112 0.00000 0.00443 0.00441 -1.69042 D15 0.43525 -0.00064 0.00000 0.00533 0.00537 0.44062 D16 -0.90419 -0.00193 0.00000 -0.00061 -0.00070 -0.90488 D17 1.12655 -0.00042 0.00000 -0.00066 -0.00068 1.12587 D18 -3.02655 0.00005 0.00000 0.00025 0.00027 -3.02628 D19 -0.45944 -0.00013 0.00000 -0.01067 -0.01072 -0.47016 D20 1.65869 -0.00037 0.00000 -0.00716 -0.00716 1.65154 D21 -2.59641 0.00075 0.00000 -0.00791 -0.00782 -2.60424 D22 2.94895 0.00036 0.00000 0.00381 0.00375 2.95271 D23 -1.21610 0.00013 0.00000 0.00732 0.00732 -1.20878 D24 0.81198 0.00124 0.00000 0.00658 0.00665 0.81863 D25 -0.01359 -0.00072 0.00000 -0.00061 -0.00079 -0.01438 D26 -2.37180 -0.00716 0.00000 -0.06650 -0.06700 -2.43880 D27 2.37505 0.00733 0.00000 0.07242 0.07281 2.44786 D28 0.01684 0.00090 0.00000 0.00652 0.00661 0.02345 D29 -0.74684 0.00635 0.00000 0.07424 0.07437 -0.67248 D30 2.40622 0.00593 0.00000 0.06848 0.06851 2.47473 D31 3.10230 -0.00150 0.00000 0.00034 0.00029 3.10259 D32 -0.02782 -0.00191 0.00000 -0.00542 -0.00557 -0.03339 D33 3.12967 -0.00082 0.00000 -0.00896 -0.00900 3.12066 D34 -0.00043 0.00029 0.00000 -0.00598 -0.00600 -0.00643 D35 0.69614 -0.00437 0.00000 -0.06228 -0.06281 0.63333 D36 -2.43396 -0.00326 0.00000 -0.05930 -0.05980 -2.49376 D37 0.02260 0.00060 0.00000 0.00379 0.00380 0.02640 D38 -2.06883 -0.00115 0.00000 -0.00498 -0.00503 -2.07386 D39 2.14211 -0.00013 0.00000 0.00529 0.00514 2.14726 D40 -2.05856 0.00023 0.00000 -0.01149 -0.01134 -2.06990 D41 2.13319 -0.00153 0.00000 -0.02026 -0.02017 2.11302 D42 0.06095 -0.00050 0.00000 -0.01000 -0.01000 0.05095 D43 2.14960 0.00124 0.00000 0.00305 0.00312 2.15272 D44 0.05817 -0.00052 0.00000 -0.00572 -0.00571 0.05246 D45 -2.01407 0.00051 0.00000 0.00454 0.00446 -2.00961 D46 0.02750 0.00209 0.00000 0.00164 0.00177 0.02926 D47 -3.10491 0.00170 0.00000 -0.00307 -0.00297 -3.10788 D48 -0.01696 -0.00149 0.00000 0.00252 0.00246 -0.01450 D49 3.13406 -0.00063 0.00000 0.00487 0.00481 3.13888 Item Value Threshold Converged? Maximum Force 0.013368 0.000450 NO RMS Force 0.003179 0.000300 NO Maximum Displacement 0.101236 0.001800 NO RMS Displacement 0.031800 0.001200 NO Predicted change in Energy=-6.919159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013332 0.623633 -0.364007 2 1 0 1.497518 1.116350 -1.220372 3 6 0 0.988035 -0.778748 -0.296418 4 1 0 1.460838 -1.371039 -1.094042 5 6 0 0.207272 -1.389629 0.671226 6 1 0 0.055622 -2.481674 0.660331 7 6 0 0.290047 1.355163 0.556701 8 1 0 0.163794 2.444257 0.432482 9 6 0 -1.726138 0.595940 -0.119369 10 1 0 -1.611345 1.242813 -0.991048 11 6 0 -1.660713 -0.809424 -0.184757 12 1 0 -1.502764 -1.368004 -1.114609 13 6 0 -0.090883 -0.713559 1.964505 14 1 0 -1.118033 -1.033856 2.272784 15 1 0 0.632763 -1.082482 2.736923 16 6 0 -0.025125 0.816045 1.904513 17 1 0 0.768235 1.186129 2.607286 18 1 0 -1.002603 1.247046 2.234143 19 6 0 -2.803645 0.935219 0.852813 20 6 0 -2.724309 -1.337967 0.725729 21 8 0 -3.251651 1.976412 1.306801 22 8 0 -3.103213 -2.461639 1.019635 23 8 0 -3.397051 -0.251746 1.322208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100258 0.000000 3 C 1.404237 2.169024 0.000000 4 H 2.170698 2.490865 1.100252 0.000000 5 C 2.403053 3.394527 1.385316 2.165166 0.000000 6 H 3.407258 4.308351 2.164421 2.507183 1.102578 7 C 1.380573 2.161715 2.401787 3.395274 2.748427 8 H 2.161200 2.504813 3.405647 4.309186 3.841558 9 C 2.750511 3.446011 3.047597 3.869859 2.881943 10 H 2.768663 3.119873 3.365412 4.034989 3.605589 11 C 3.039128 3.841292 2.651278 3.299438 2.135114 12 H 3.295567 3.896780 2.687143 2.963675 2.472629 13 C 2.903332 4.001878 2.506010 3.492109 1.489475 14 H 3.773944 4.864837 3.331877 4.254384 2.109027 15 H 3.559695 4.608997 3.069142 3.930047 2.131311 16 C 2.502319 3.489060 2.900682 3.997844 2.537716 17 H 3.033983 3.897139 3.512912 4.551773 3.270709 18 H 3.347092 4.266306 3.803974 4.898952 3.295233 19 C 4.018340 4.778171 4.316858 5.224452 3.808348 20 C 4.359514 5.256882 3.890888 4.563783 2.932542 21 O 4.776159 5.448020 5.304353 6.259156 4.868093 22 O 5.327223 6.243906 4.615455 5.146610 3.497128 23 O 4.802196 5.682711 4.703898 5.539870 3.835322 6 7 8 9 10 6 H 0.000000 7 C 3.845389 0.000000 8 H 4.932384 1.103402 0.000000 9 C 3.640647 2.257984 2.700492 0.000000 10 H 4.402003 2.454270 2.573135 1.091534 0.000000 11 C 2.540945 3.006769 3.781038 1.408405 2.205497 12 H 2.611368 3.663753 4.438946 2.213024 2.615993 13 C 2.201946 2.531132 3.519056 2.954890 3.856746 14 H 2.464477 3.261142 4.138486 2.957774 4.009886 15 H 2.569643 3.288304 4.238900 4.066930 4.933639 16 C 3.525544 1.485456 2.203098 2.652921 3.329039 17 H 4.213220 2.112376 2.584184 3.742307 4.314351 18 H 4.183309 2.120482 2.457596 2.546853 3.282140 19 C 4.459554 3.136075 3.355528 1.490393 2.217210 20 C 3.006719 4.045721 4.767846 2.334638 3.293393 21 O 5.588426 3.673176 3.556484 2.503369 2.916999 22 O 3.179267 5.128011 5.923335 3.541533 4.471183 23 O 4.163125 4.094246 4.554082 2.364036 3.282318 11 12 13 14 15 11 C 0.000000 12 H 1.096168 0.000000 13 C 2.663247 3.450022 0.000000 14 H 2.526734 3.425509 1.119225 0.000000 15 H 3.724354 4.413196 1.120892 1.811926 0.000000 16 C 3.111647 4.008564 1.532191 2.179955 2.174886 17 H 4.204464 5.053071 2.181757 2.932274 2.276347 18 H 3.242415 4.278176 2.178970 2.284148 2.890313 19 C 2.329512 3.296647 3.363541 2.955481 4.407936 20 C 1.496523 2.209054 2.976472 2.250775 3.921748 21 O 3.537896 4.484077 4.202258 3.814075 5.146917 22 O 2.502235 2.883136 3.608698 2.747706 4.336896 23 O 2.365759 3.282138 3.399495 2.590215 4.350970 16 17 18 19 20 16 C 0.000000 17 H 1.122618 0.000000 18 H 1.117981 1.810749 0.000000 19 C 2.973290 3.987413 2.291083 0.000000 20 C 3.648958 4.702040 3.452807 2.278118 0.000000 21 O 3.480543 4.298289 2.539716 1.221023 3.406001 22 O 4.582668 5.551122 4.431922 3.414120 1.221715 23 O 3.584570 4.590045 2.968398 1.407604 1.410052 21 22 23 21 O 0.000000 22 O 4.449808 0.000000 23 O 2.232951 2.249781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490256 0.423379 -0.724270 2 1 0 3.165922 0.788828 -1.511982 3 6 0 2.309034 -0.958754 -0.554713 4 1 0 2.851371 -1.662754 -1.203412 5 6 0 1.311248 -1.404951 0.296424 6 1 0 1.052151 -2.475690 0.341874 7 6 0 1.695376 1.298978 -0.011899 8 1 0 1.705925 2.378331 -0.240771 9 6 0 -0.237489 0.658507 -0.987768 10 1 0 0.095150 1.207679 -1.870495 11 6 0 -0.306777 -0.747068 -0.931540 12 1 0 -0.045891 -1.402594 -1.770473 13 6 0 0.861185 -0.586346 1.456538 14 1 0 -0.231669 -0.785081 1.593791 15 1 0 1.395469 -0.942550 2.375265 16 6 0 1.093791 0.919131 1.292092 17 1 0 1.784765 1.283123 2.098526 18 1 0 0.123240 1.463123 1.401569 19 6 0 -1.428633 1.180943 -0.260095 20 6 0 -1.562881 -1.092282 -0.194920 21 8 0 -1.839878 2.295505 0.021907 22 8 0 -2.101414 -2.145743 0.109695 23 8 0 -2.214595 0.100033 0.181774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558394 0.8307216 0.6325665 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 467.8000726980 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) = -0.401696778317E-01 A.U. after 15 cycles Convg = 0.2876D-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 0.000247955 -0.001105188 -0.000791651 2 1 0.000017535 0.000157861 0.000044595 3 6 0.000049545 0.001619659 -0.001410503 4 1 0.000098587 -0.000132683 0.000117783 5 6 -0.001972517 -0.000166656 0.001655406 6 1 0.000664872 -0.000345293 0.000041040 7 6 -0.005522040 -0.001746965 0.000741401 8 1 -0.000777555 -0.001348082 -0.000365387 9 6 -0.012631777 -0.005335281 -0.015852851 10 1 0.007040449 0.004462172 0.001359441 11 6 -0.013385349 0.004084412 -0.013009761 12 1 0.007903660 -0.001672924 0.001840487 13 6 0.004595302 0.007299125 -0.000702282 14 1 -0.000305258 0.000146676 0.009156544 15 1 0.000810059 -0.000627457 0.001220877 16 6 0.005383534 -0.007546594 -0.000081255 17 1 0.000368059 -0.000445988 0.002271941 18 1 -0.000332417 0.002123317 0.007261372 19 6 0.006003668 0.003942162 0.004127302 20 6 0.003091122 -0.002862342 0.004098362 21 8 -0.001055772 -0.001389039 -0.001435554 22 8 -0.000507905 0.006423940 -0.000318292 23 8 0.000216243 -0.005534834 0.000030984 ------------------------------------------------------------------- Cartesian Forces: Max 0.015852851 RMS 0.004640144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008335180 RMS 0.002050583 Search for a saddle point. Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.08704 -0.00162 0.00198 0.00425 0.00729 Eigenvalues --- 0.00860 0.01206 0.01226 0.01611 0.01715 Eigenvalues --- 0.02282 0.02403 0.02630 0.02818 0.02996 Eigenvalues --- 0.03455 0.03578 0.03843 0.04133 0.04639 Eigenvalues --- 0.04737 0.04927 0.05674 0.06305 0.06544 Eigenvalues --- 0.07144 0.07973 0.08266 0.08805 0.09399 Eigenvalues --- 0.09993 0.11094 0.11501 0.11627 0.12220 Eigenvalues --- 0.13414 0.14586 0.15416 0.16219 0.18867 Eigenvalues --- 0.20883 0.22991 0.24965 0.28718 0.30036 Eigenvalues --- 0.31059 0.31667 0.33621 0.35000 0.35495 Eigenvalues --- 0.36130 0.36223 0.38042 0.39798 0.39953 Eigenvalues --- 0.42066 0.44285 0.44997 0.50351 0.61024 Eigenvalues --- 0.67931 0.87576 0.934601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48739 0.47630 0.28540 0.22680 0.17193 D26 R16 D36 R22 D35 1 -0.16325 -0.14734 -0.14138 -0.13748 -0.13299 RFO step: Lambda0=3.040866594D-07 Lambda=-1.47906150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.06561692 RMS(Int)= 0.00236322 Iteration 2 RMS(Cart)= 0.00329643 RMS(Int)= 0.00052335 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00052334 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00052334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00004 0.00000 -0.00055 -0.00055 2.07864 R2 2.65362 -0.00096 0.00000 -0.00189 -0.00197 2.65165 R3 2.60891 0.00076 0.00000 0.00564 0.00550 2.61440 R4 2.07918 0.00003 0.00000 -0.00060 -0.00060 2.07858 R5 2.61787 0.00107 0.00000 -0.00120 -0.00113 2.61674 R6 2.08357 0.00001 0.00000 -0.00121 -0.00138 2.08219 R7 4.03478 -0.00042 0.00000 0.07415 0.07325 4.10803 R8 4.67259 -0.00212 0.00000 -0.01005 -0.00758 4.66501 R9 2.81470 -0.00165 0.00000 0.00064 0.00176 2.81646 R10 4.80169 0.00043 0.00000 0.06071 0.06103 4.86272 R11 2.08513 0.00053 0.00000 -0.00105 -0.00140 2.08373 R12 4.26697 -0.00250 0.00000 -0.08853 -0.08963 4.17734 R13 2.80711 -0.00137 0.00000 0.00620 0.00613 2.81323 R14 5.10319 -0.00302 0.00000 -0.09524 -0.09463 5.00856 R15 2.06270 0.00230 0.00000 0.00139 0.00139 2.06409 R16 2.66150 -0.00093 0.00000 0.00300 0.00315 2.66465 R17 5.01329 0.00482 0.00000 0.06553 0.06420 5.07749 R18 4.81285 0.00732 0.00000 0.12460 0.12474 4.93759 R19 2.81643 -0.00061 0.00000 -0.00124 -0.00146 2.81498 R20 2.07146 0.00151 0.00000 0.00115 -0.00002 2.07143 R21 5.03281 0.00416 0.00000 0.05277 0.05142 5.08423 R22 4.77483 0.00821 0.00000 0.07904 0.07881 4.85364 R23 2.82802 -0.00010 0.00000 -0.00651 -0.00631 2.82171 R24 2.11503 0.00156 0.00000 0.00291 0.00260 2.11763 R25 2.11818 0.00157 0.00000 0.00453 0.00453 2.12271 R26 2.89542 -0.00834 0.00000 -0.06078 -0.06082 2.83460 R27 4.25335 0.00173 0.00000 0.03993 0.03969 4.29304 R28 5.19241 -0.00188 0.00000 -0.06539 -0.06569 5.12672 R29 2.12144 0.00154 0.00000 0.00266 0.00266 2.12410 R30 2.11268 0.00232 0.00000 0.00326 0.00407 2.11675 R31 4.32952 -0.00006 0.00000 -0.00058 0.00131 4.33083 R32 2.30740 -0.00133 0.00000 -0.00056 -0.00056 2.30684 R33 2.65999 0.00217 0.00000 0.03774 0.03770 2.69768 R34 2.30871 -0.00472 0.00000 0.00034 0.00050 2.30921 R35 2.66461 -0.00357 0.00000 0.01603 0.01602 2.68064 A1 2.08589 0.00058 0.00000 0.00473 0.00478 2.09067 A2 2.10870 0.00018 0.00000 0.00119 0.00125 2.10995 A3 2.08018 -0.00071 0.00000 -0.00603 -0.00618 2.07400 A4 2.08860 0.00061 0.00000 0.00360 0.00355 2.09215 A5 2.07620 -0.00091 0.00000 -0.00579 -0.00571 2.07048 A6 2.10736 0.00033 0.00000 0.00241 0.00238 2.10974 A7 2.10293 0.00000 0.00000 0.00140 0.00134 2.10427 A8 2.11666 -0.00025 0.00000 0.00019 0.00014 2.11680 A9 2.01596 0.00035 0.00000 0.00286 0.00284 2.01880 A10 2.10351 -0.00026 0.00000 0.00084 0.00061 2.10412 A11 2.12229 -0.00030 0.00000 -0.00733 -0.00717 2.11511 A12 2.02205 0.00041 0.00000 -0.00192 -0.00227 2.01978 A13 2.15243 0.00198 0.00000 0.01091 0.01045 2.16287 A14 2.05109 0.00197 0.00000 0.00910 0.00888 2.05997 A15 1.86609 -0.00025 0.00000 0.00795 0.00816 1.87425 A16 2.15862 -0.00026 0.00000 0.00919 0.00901 2.16763 A17 1.86623 0.00027 0.00000 0.00588 0.00556 1.87179 A18 2.02476 0.00278 0.00000 0.01594 0.01581 2.04056 A19 1.86813 0.00079 0.00000 0.00782 0.00787 1.87600 A20 1.89622 -0.00025 0.00000 -0.01185 -0.01137 1.88485 A21 1.99385 0.00120 0.00000 0.00505 0.00453 1.99838 A22 1.88440 0.00043 0.00000 -0.01222 -0.01243 1.87197 A23 1.91332 -0.00197 0.00000 0.00235 0.00216 1.91548 A24 1.90483 -0.00020 0.00000 0.00759 0.00790 1.91272 A25 1.98991 0.00106 0.00000 0.00696 0.00721 1.99712 A26 1.87383 0.00100 0.00000 -0.00155 -0.00178 1.87205 A27 1.88927 -0.00025 0.00000 -0.00396 -0.00443 1.88483 A28 1.91232 -0.00130 0.00000 0.00489 0.00497 1.91729 A29 1.91325 -0.00071 0.00000 0.00211 0.00186 1.91511 A30 1.88202 0.00022 0.00000 -0.00957 -0.00901 1.87301 A31 2.34888 0.00102 0.00000 0.00143 0.00146 2.35034 A32 1.90746 -0.00058 0.00000 -0.00951 -0.00957 1.89789 A33 2.02683 -0.00043 0.00000 0.00808 0.00812 2.03495 A34 2.33453 0.00288 0.00000 0.00421 0.00420 2.33872 A35 1.90115 0.00045 0.00000 -0.00008 -0.00003 1.90112 A36 2.04742 -0.00334 0.00000 -0.00416 -0.00419 2.04324 A37 1.88325 0.00006 0.00000 -0.00366 -0.00371 1.87954 D1 0.01078 -0.00014 0.00000 -0.00575 -0.00569 0.00509 D2 -2.97302 -0.00038 0.00000 -0.00754 -0.00746 -2.98048 D3 3.01449 0.00026 0.00000 -0.00655 -0.00676 3.00773 D4 0.03068 0.00003 0.00000 -0.00835 -0.00853 0.02216 D5 0.02869 -0.00050 0.00000 -0.02174 -0.02151 0.00717 D6 -2.81870 0.00003 0.00000 0.01275 0.01265 -2.80606 D7 -2.97317 -0.00094 0.00000 -0.02120 -0.02071 -2.99388 D8 0.46263 -0.00040 0.00000 0.01329 0.01345 0.47608 D9 2.99127 0.00001 0.00000 -0.01637 -0.01644 2.97483 D10 -0.49164 0.00043 0.00000 -0.00038 -0.00053 -0.49217 D11 0.00922 -0.00025 0.00000 -0.01829 -0.01832 -0.00911 D12 2.80949 0.00016 0.00000 -0.00230 -0.00242 2.80707 D13 2.56202 -0.00128 0.00000 0.01583 0.01591 2.57792 D14 -1.69042 -0.00048 0.00000 -0.00040 -0.00029 -1.69071 D15 0.44062 -0.00011 0.00000 0.00403 0.00450 0.44512 D16 -0.90488 -0.00094 0.00000 0.03083 0.03083 -0.87405 D17 1.12587 -0.00015 0.00000 0.01461 0.01464 1.14051 D18 -3.02628 0.00023 0.00000 0.01904 0.01943 -3.00685 D19 -0.47016 -0.00026 0.00000 -0.01479 -0.01470 -0.48486 D20 1.65154 -0.00051 0.00000 -0.00523 -0.00500 1.64654 D21 -2.60424 0.00014 0.00000 -0.01925 -0.01866 -2.62290 D22 2.95271 0.00035 0.00000 0.01769 0.01738 2.97009 D23 -1.20878 0.00010 0.00000 0.02725 0.02709 -1.18169 D24 0.81863 0.00075 0.00000 0.01323 0.01342 0.83205 D25 -0.01438 -0.00031 0.00000 -0.00305 -0.00257 -0.01695 D26 -2.43880 -0.00514 0.00000 -0.04972 -0.05003 -2.48883 D27 2.44786 0.00539 0.00000 0.03849 0.03996 2.48783 D28 0.02345 0.00056 0.00000 -0.00819 -0.00750 0.01595 D29 -0.67248 0.00453 0.00000 0.05752 0.05795 -0.61453 D30 2.47473 0.00423 0.00000 0.05562 0.05558 2.53031 D31 3.10259 -0.00086 0.00000 0.01796 0.01762 3.12021 D32 -0.03339 -0.00116 0.00000 0.01606 0.01526 -0.01814 D33 3.12066 -0.00049 0.00000 -0.00403 -0.00399 3.11667 D34 -0.00643 0.00024 0.00000 -0.00161 -0.00220 -0.00863 D35 0.63333 -0.00357 0.00000 -0.04381 -0.04465 0.58869 D36 -2.49376 -0.00284 0.00000 -0.04140 -0.04286 -2.53662 D37 0.02640 0.00026 0.00000 0.00561 0.00516 0.03157 D38 -2.07386 -0.00080 0.00000 -0.00062 -0.00109 -2.07495 D39 2.14726 0.00013 0.00000 0.00686 0.00581 2.15307 D40 -2.06990 -0.00013 0.00000 -0.00956 -0.00969 -2.07959 D41 2.11302 -0.00119 0.00000 -0.01579 -0.01595 2.09707 D42 0.05095 -0.00026 0.00000 -0.00832 -0.00904 0.04191 D43 2.15272 0.00061 0.00000 -0.00060 -0.00054 2.15218 D44 0.05246 -0.00044 0.00000 -0.00683 -0.00680 0.04565 D45 -2.00961 0.00048 0.00000 0.00065 0.00010 -2.00951 D46 0.02926 0.00132 0.00000 -0.01715 -0.01665 0.01262 D47 -3.10788 0.00108 0.00000 -0.01864 -0.01852 -3.12640 D48 -0.01450 -0.00097 0.00000 0.01171 0.01175 -0.00275 D49 3.13888 -0.00044 0.00000 0.01360 0.01312 -3.13119 Item Value Threshold Converged? Maximum Force 0.008335 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.231583 0.001800 NO RMS Displacement 0.067381 0.001200 NO Predicted change in Energy=-4.553666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970316 0.649812 -0.355621 2 1 0 1.432736 1.175331 -1.204106 3 6 0 0.992484 -0.752411 -0.308353 4 1 0 1.475993 -1.320232 -1.116844 5 6 0 0.241453 -1.395556 0.661061 6 1 0 0.108684 -2.489017 0.633127 7 6 0 0.221519 1.337237 0.582874 8 1 0 0.070179 2.425617 0.491302 9 6 0 -1.711758 0.580815 -0.176604 10 1 0 -1.554162 1.197265 -1.064416 11 6 0 -1.680613 -0.828903 -0.181740 12 1 0 -1.511002 -1.438119 -1.077086 13 6 0 -0.061865 -0.741504 1.965487 14 1 0 -1.068973 -1.103668 2.297628 15 1 0 0.688035 -1.105079 2.718640 16 6 0 -0.049762 0.757965 1.927149 17 1 0 0.738637 1.151309 2.625103 18 1 0 -1.036079 1.153227 2.281617 19 6 0 -2.767211 0.999223 0.787724 20 6 0 -2.735026 -1.298446 0.765538 21 8 0 -3.190159 2.073492 1.184252 22 8 0 -3.136054 -2.399751 1.111286 23 8 0 -3.377385 -0.169367 1.335439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099968 0.000000 3 C 1.403195 2.170803 0.000000 4 H 2.171691 2.497463 1.099936 0.000000 5 C 2.397585 3.392266 1.384719 2.165805 0.000000 6 H 3.401805 4.307666 2.164090 2.509580 1.101846 7 C 1.383482 2.164846 2.399021 3.394832 2.733984 8 H 2.163564 2.508821 3.404402 4.312056 3.828774 9 C 2.688927 3.361109 3.017909 3.828810 2.902199 10 H 2.678634 2.990243 3.295189 3.939845 3.595027 11 C 3.040437 3.841241 2.677187 3.328662 2.173878 12 H 3.322184 3.938509 2.707136 2.989585 2.468616 13 C 2.896326 3.994297 2.506416 3.492950 1.490407 14 H 3.777979 4.869757 3.341277 4.264080 2.116783 15 H 3.551113 4.598128 3.062638 3.921493 2.125428 16 C 2.502658 3.489521 2.892229 3.989076 2.515043 17 H 3.031483 3.891682 3.506245 4.544708 3.254408 18 H 3.351727 4.271510 3.801904 4.896738 3.279419 19 C 3.924084 4.651662 4.290094 5.197310 3.847475 20 C 4.333852 5.231569 3.917363 4.612648 2.979895 21 O 4.659145 5.280351 5.263848 6.211713 4.907543 22 O 5.321084 6.246287 4.666255 5.234588 3.552276 23 O 4.736374 5.603103 4.705076 5.558189 3.879988 6 7 8 9 10 6 H 0.000000 7 C 3.828247 0.000000 8 H 4.916830 1.102660 0.000000 9 C 3.659719 2.210552 2.650414 0.000000 10 H 4.385816 2.426148 2.562730 1.092271 0.000000 11 C 2.573241 2.982432 3.756348 1.410071 2.213699 12 H 2.579263 3.668746 4.459644 2.219744 2.635768 13 C 2.204104 2.512586 3.495899 3.009856 3.894366 14 H 2.465083 3.250195 4.125086 3.061451 4.102809 15 H 2.569104 3.277810 4.220022 4.121126 4.963843 16 C 3.498927 1.488699 2.203884 2.686893 3.377227 17 H 4.197234 2.114871 2.573674 3.765562 4.344143 18 H 4.158599 2.121589 2.459270 2.612862 3.386190 19 C 4.523548 3.014751 3.189553 1.489622 2.222866 20 C 3.085722 3.965016 4.670441 2.338019 3.312363 21 O 5.657083 3.541648 3.351712 2.503135 2.915608 22 O 3.280996 5.051495 5.826533 3.545569 4.491613 23 O 4.245785 3.973451 4.396840 2.371362 3.309249 11 12 13 14 15 11 C 0.000000 12 H 1.096156 0.000000 13 C 2.690459 3.441297 0.000000 14 H 2.568437 3.419934 1.120601 0.000000 15 H 3.754859 4.399343 1.123288 1.806746 0.000000 16 C 3.102457 3.997929 1.500008 2.154466 2.154469 17 H 4.201473 5.047000 2.158387 2.908541 2.258893 18 H 3.226824 4.268667 2.153842 2.257192 2.874631 19 C 2.337220 3.316054 3.425806 3.096122 4.482771 20 C 1.493183 2.216531 2.982592 2.271777 3.945801 21 O 3.545216 4.501626 4.280275 3.979118 5.243858 22 O 2.501558 2.890416 3.595842 2.712944 4.345506 23 O 2.369779 3.303543 3.423006 2.669736 4.395047 16 17 18 19 20 16 C 0.000000 17 H 1.124024 0.000000 18 H 1.120134 1.807651 0.000000 19 C 2.956522 3.961067 2.291778 0.000000 20 C 3.576145 4.639570 3.345985 2.298001 0.000000 21 O 3.484910 4.285079 2.586727 1.220727 3.428182 22 O 4.490212 5.469451 4.289898 3.434205 1.221981 23 O 3.504731 4.510992 2.850652 1.427552 1.418531 21 22 23 21 O 0.000000 22 O 4.474165 0.000000 23 O 2.255732 2.254573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428531 0.547891 -0.702970 2 1 0 3.069277 1.009066 -1.468928 3 6 0 2.340434 -0.849908 -0.617231 4 1 0 2.915676 -1.478760 -1.312573 5 6 0 1.386604 -1.404522 0.219465 6 1 0 1.181923 -2.486935 0.195961 7 6 0 1.578702 1.318617 0.070202 8 1 0 1.524994 2.410469 -0.074137 9 6 0 -0.241268 0.665148 -1.000886 10 1 0 0.113659 1.235889 -1.861895 11 6 0 -0.311913 -0.742693 -0.964920 12 1 0 -0.032661 -1.395095 -1.800353 13 6 0 0.907654 -0.683107 1.432511 14 1 0 -0.165615 -0.964389 1.589745 15 1 0 1.485677 -1.067453 2.315654 16 6 0 1.034880 0.809696 1.359187 17 1 0 1.715208 1.175392 2.175797 18 1 0 0.032985 1.283058 1.523005 19 6 0 -1.416206 1.189123 -0.249922 20 6 0 -1.547170 -1.104764 -0.208191 21 8 0 -1.823127 2.303405 0.038116 22 8 0 -2.081277 -2.163022 0.088552 23 8 0 -2.195923 0.085350 0.210113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429348 0.8398485 0.6394548 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 468.0492003929 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) = -0.430563046314E-01 A.U. after 15 cycles Convg = 0.9015D-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 0.001243911 -0.000431589 -0.000106376 2 1 -0.000032856 0.000135567 0.000006398 3 6 -0.000472741 0.000760314 -0.001035658 4 1 0.000078630 -0.000104447 0.000103725 5 6 -0.002895056 -0.001140681 0.001096492 6 1 0.000598364 -0.000376219 0.000143889 7 6 -0.002473162 -0.000957434 0.000845438 8 1 -0.000927148 -0.000816743 -0.000558272 9 6 -0.012025145 -0.006263277 -0.011613895 10 1 0.004771007 0.002885925 0.000508805 11 6 -0.011050955 0.006525376 -0.011351889 12 1 0.006450624 -0.000873368 0.002412950 13 6 0.003965032 -0.014470068 -0.000261042 14 1 -0.000704973 -0.001431697 0.007382056 15 1 0.000881937 -0.000994791 0.001220218 16 6 0.004523135 0.014510076 -0.000988275 17 1 0.000605207 0.000473999 0.001844888 18 1 -0.000638350 0.002398903 0.006551703 19 6 -0.000776738 -0.010483948 0.007654829 20 6 -0.000209965 0.005902579 0.006490981 21 8 -0.000833490 -0.005633003 -0.001105935 22 8 0.000083855 0.007260934 -0.000624421 23 8 0.009838874 0.003123590 -0.008616609 ------------------------------------------------------------------- Cartesian Forces: Max 0.014510076 RMS 0.005108562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015231356 RMS 0.002909757 Search for a saddle point. Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.08724 -0.03073 0.00194 0.00411 0.00680 Eigenvalues --- 0.00754 0.01187 0.01225 0.01555 0.01706 Eigenvalues --- 0.02279 0.02423 0.02623 0.02821 0.03002 Eigenvalues --- 0.03435 0.03576 0.03845 0.04154 0.04639 Eigenvalues --- 0.04825 0.05456 0.05721 0.06364 0.06603 Eigenvalues --- 0.07089 0.07980 0.08240 0.08822 0.09495 Eigenvalues --- 0.09968 0.11230 0.11501 0.11659 0.13428 Eigenvalues --- 0.13831 0.15414 0.16027 0.18562 0.18813 Eigenvalues --- 0.20938 0.23135 0.24934 0.28749 0.30042 Eigenvalues --- 0.31057 0.31648 0.33605 0.34992 0.35508 Eigenvalues --- 0.36090 0.36214 0.38211 0.39814 0.39942 Eigenvalues --- 0.42179 0.44329 0.44965 0.50347 0.61069 Eigenvalues --- 0.67921 0.87641 0.935331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48625 0.47164 0.26972 0.23787 0.18060 D26 D36 R16 D35 D30 1 -0.17239 -0.15145 -0.14720 -0.14425 0.13756 RFO step: Lambda0=4.343879294D-05 Lambda=-3.99731981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02988243 RMS(Int)= 0.00053681 Iteration 2 RMS(Cart)= 0.00071286 RMS(Int)= 0.00014700 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07864 0.00005 0.00000 0.00048 0.00048 2.07912 R2 2.65165 0.00073 0.00000 -0.00596 -0.00587 2.64578 R3 2.61440 0.00148 0.00000 0.00853 0.00863 2.62304 R4 2.07858 0.00001 0.00000 0.00030 0.00030 2.07888 R5 2.61674 0.00084 0.00000 0.00600 0.00598 2.62272 R6 2.08219 -0.00079 0.00000 0.00194 0.00210 2.08429 R7 4.10803 -0.00188 0.00000 0.00606 0.00603 4.11407 R8 4.66501 -0.00228 0.00000 -0.03017 -0.03011 4.63490 R9 2.81646 -0.00256 0.00000 -0.00870 -0.00874 2.80773 R10 4.86272 0.00198 0.00000 0.03157 0.03128 4.89400 R11 2.08373 -0.00022 0.00000 0.00033 0.00047 2.08419 R12 4.17734 -0.00003 0.00000 -0.05562 -0.05514 4.12220 R13 2.81323 -0.00121 0.00000 -0.00640 -0.00631 2.80692 R14 5.00856 -0.00072 0.00000 -0.06142 -0.06166 4.94690 R15 2.06409 0.00190 0.00000 0.00072 0.00072 2.06481 R16 2.66465 -0.00505 0.00000 -0.00350 -0.00351 2.66114 R17 5.07749 0.00223 0.00000 0.06209 0.06183 5.13932 R18 4.93759 0.00440 0.00000 0.12467 0.12463 5.06222 R19 2.81498 -0.00202 0.00000 0.00288 0.00296 2.81793 R20 2.07143 0.00060 0.00000 -0.00466 -0.00469 2.06674 R21 5.08423 0.00344 0.00000 0.05756 0.05762 5.14185 R22 4.85364 0.00981 0.00000 0.13623 0.13618 4.98982 R23 2.82171 -0.00171 0.00000 -0.00370 -0.00362 2.81808 R24 2.11763 0.00054 0.00000 -0.00122 -0.00123 2.11640 R25 2.12271 0.00173 0.00000 0.00023 0.00023 2.12293 R26 2.83460 0.01387 0.00000 0.10238 0.10232 2.93693 R27 4.29304 0.00089 0.00000 0.02546 0.02615 4.31918 R28 5.12672 -0.00300 0.00000 -0.05740 -0.05785 5.06887 R29 2.12410 0.00174 0.00000 -0.00034 -0.00034 2.12376 R30 2.11675 0.00334 0.00000 0.00361 0.00357 2.12032 R31 4.33083 0.00116 0.00000 0.01424 0.01413 4.34497 R32 2.30684 -0.00503 0.00000 -0.00066 -0.00066 2.30618 R33 2.69768 -0.01523 0.00000 -0.05464 -0.05463 2.64305 R34 2.30921 -0.00508 0.00000 -0.00183 -0.00159 2.30762 R35 2.68064 -0.01220 0.00000 -0.03605 -0.03611 2.64452 A1 2.09067 -0.00059 0.00000 -0.00114 -0.00118 2.08949 A2 2.10995 -0.00074 0.00000 -0.00616 -0.00617 2.10378 A3 2.07400 0.00127 0.00000 0.00634 0.00637 2.08037 A4 2.09215 -0.00030 0.00000 -0.00124 -0.00119 2.09096 A5 2.07048 0.00070 0.00000 0.00583 0.00574 2.07623 A6 2.10974 -0.00045 0.00000 -0.00484 -0.00481 2.10493 A7 2.10427 0.00032 0.00000 -0.00507 -0.00497 2.09930 A8 2.11680 -0.00032 0.00000 0.00011 -0.00005 2.11675 A9 2.01880 0.00018 0.00000 0.00357 0.00361 2.02241 A10 2.10412 -0.00024 0.00000 -0.00532 -0.00537 2.09875 A11 2.11511 0.00031 0.00000 -0.00115 -0.00131 2.11380 A12 2.01978 -0.00012 0.00000 -0.00096 -0.00110 2.01868 A13 2.16287 0.00254 0.00000 0.02048 0.02019 2.18307 A14 2.05997 0.00278 0.00000 0.01782 0.01744 2.07741 A15 1.87425 -0.00311 0.00000 -0.01285 -0.01299 1.86126 A16 2.16763 0.00028 0.00000 0.01309 0.01266 2.18029 A17 1.87179 -0.00219 0.00000 -0.00966 -0.00959 1.86220 A18 2.04056 0.00289 0.00000 0.02101 0.02073 2.06129 A19 1.87600 -0.00023 0.00000 0.01240 0.01238 1.88837 A20 1.88485 -0.00021 0.00000 0.00647 0.00633 1.89118 A21 1.99838 0.00044 0.00000 -0.01038 -0.01021 1.98817 A22 1.87197 0.00059 0.00000 -0.00255 -0.00249 1.86948 A23 1.91548 -0.00100 0.00000 -0.00263 -0.00266 1.91282 A24 1.91272 0.00043 0.00000 -0.00260 -0.00271 1.91002 A25 1.99712 -0.00277 0.00000 -0.01595 -0.01609 1.98103 A26 1.87205 0.00169 0.00000 0.01269 0.01280 1.88485 A27 1.88483 0.00071 0.00000 0.01058 0.01053 1.89536 A28 1.91729 0.00051 0.00000 0.00117 0.00117 1.91847 A29 1.91511 0.00072 0.00000 -0.00299 -0.00283 1.91228 A30 1.87301 -0.00075 0.00000 -0.00460 -0.00473 1.86828 A31 2.35034 0.00155 0.00000 0.00092 0.00086 2.35120 A32 1.89789 0.00283 0.00000 0.01044 0.01054 1.90843 A33 2.03495 -0.00438 0.00000 -0.01134 -0.01141 2.02354 A34 2.33872 0.00258 0.00000 0.00658 0.00662 2.34534 A35 1.90112 0.00132 0.00000 0.00631 0.00625 1.90737 A36 2.04324 -0.00391 0.00000 -0.01292 -0.01290 2.03034 A37 1.87954 0.00112 0.00000 0.00573 0.00572 1.88526 D1 0.00509 0.00015 0.00000 0.00052 0.00055 0.00565 D2 -2.98048 0.00061 0.00000 0.00276 0.00286 -2.97762 D3 3.00773 -0.00043 0.00000 -0.00767 -0.00765 3.00008 D4 0.02216 0.00004 0.00000 -0.00542 -0.00534 0.01682 D5 0.00717 0.00032 0.00000 -0.00781 -0.00778 -0.00060 D6 -2.80606 0.00049 0.00000 0.01919 0.01929 -2.78677 D7 -2.99388 0.00089 0.00000 0.00005 0.00007 -2.99381 D8 0.47608 0.00105 0.00000 0.02704 0.02714 0.50321 D9 2.97483 -0.00109 0.00000 -0.01102 -0.01103 2.96381 D10 -0.49217 -0.00037 0.00000 -0.01544 -0.01548 -0.50765 D11 -0.00911 -0.00063 0.00000 -0.00910 -0.00905 -0.01816 D12 2.80707 0.00008 0.00000 -0.01352 -0.01350 2.79357 D13 2.57792 -0.00124 0.00000 0.01019 0.01002 2.58794 D14 -1.69071 -0.00078 0.00000 0.01679 0.01678 -1.67393 D15 0.44512 -0.00008 0.00000 0.01127 0.01112 0.45623 D16 -0.87405 -0.00052 0.00000 0.00448 0.00427 -0.86978 D17 1.14051 -0.00006 0.00000 0.01107 0.01102 1.15153 D18 -3.00685 0.00063 0.00000 0.00555 0.00536 -3.00149 D19 -0.48486 -0.00032 0.00000 -0.01985 -0.01978 -0.50464 D20 1.64654 -0.00025 0.00000 -0.01947 -0.01954 1.62700 D21 -2.62290 0.00008 0.00000 -0.01312 -0.01307 -2.63596 D22 2.97009 -0.00014 0.00000 0.00669 0.00688 2.97697 D23 -1.18169 -0.00006 0.00000 0.00707 0.00712 -1.17457 D24 0.83205 0.00027 0.00000 0.01342 0.01359 0.84565 D25 -0.01695 -0.00030 0.00000 0.00423 0.00418 -0.01277 D26 -2.48883 -0.00268 0.00000 -0.03739 -0.03754 -2.52637 D27 2.48783 0.00373 0.00000 0.04708 0.04712 2.53494 D28 0.01595 0.00135 0.00000 0.00547 0.00539 0.02134 D29 -0.61453 0.00318 0.00000 0.05236 0.05237 -0.56215 D30 2.53031 0.00213 0.00000 0.04238 0.04234 2.57266 D31 3.12021 -0.00064 0.00000 0.01041 0.01043 3.13064 D32 -0.01814 -0.00169 0.00000 0.00043 0.00040 -0.01773 D33 3.11667 -0.00170 0.00000 -0.01234 -0.01253 3.10414 D34 -0.00863 -0.00068 0.00000 -0.01007 -0.01001 -0.01864 D35 0.58869 -0.00291 0.00000 -0.04811 -0.04842 0.54027 D36 -2.53662 -0.00190 0.00000 -0.04584 -0.04590 -2.58251 D37 0.03157 0.00022 0.00000 0.00369 0.00381 0.03538 D38 -2.07495 -0.00044 0.00000 -0.00264 -0.00253 -2.07749 D39 2.15307 -0.00025 0.00000 0.00405 0.00421 2.15728 D40 -2.07959 0.00096 0.00000 -0.00327 -0.00321 -2.08281 D41 2.09707 0.00031 0.00000 -0.00960 -0.00955 2.08751 D42 0.04191 0.00050 0.00000 -0.00291 -0.00281 0.03910 D43 2.15218 0.00058 0.00000 0.00291 0.00294 2.15512 D44 0.04565 -0.00008 0.00000 -0.00342 -0.00340 0.04226 D45 -2.00951 0.00011 0.00000 0.00327 0.00334 -2.00616 D46 0.01262 0.00128 0.00000 -0.00664 -0.00662 0.00600 D47 -3.12640 0.00043 0.00000 -0.01459 -0.01455 -3.14095 D48 -0.00275 -0.00039 0.00000 0.01023 0.01022 0.00747 D49 -3.13119 0.00037 0.00000 0.01189 0.01207 -3.11912 Item Value Threshold Converged? Maximum Force 0.015231 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.104621 0.001800 NO RMS Displacement 0.030107 0.001200 NO Predicted change in Energy=-7.814836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937936 0.642746 -0.349988 2 1 0 1.391442 1.170424 -1.202267 3 6 0 0.971356 -0.756129 -0.302289 4 1 0 1.455182 -1.319493 -1.113922 5 6 0 0.229515 -1.413293 0.669322 6 1 0 0.103551 -2.508217 0.627014 7 6 0 0.181567 1.334286 0.586153 8 1 0 0.028970 2.421738 0.483360 9 6 0 -1.705371 0.589958 -0.216239 10 1 0 -1.535830 1.219479 -1.093078 11 6 0 -1.670221 -0.817811 -0.211605 12 1 0 -1.480059 -1.442226 -1.089137 13 6 0 -0.059254 -0.777573 1.980821 14 1 0 -1.056034 -1.144834 2.335566 15 1 0 0.706686 -1.132210 2.722179 16 6 0 -0.060109 0.776077 1.941252 17 1 0 0.733564 1.177047 2.628517 18 1 0 -1.045052 1.160958 2.316342 19 6 0 -2.743192 0.994516 0.775174 20 6 0 -2.707391 -1.269084 0.760252 21 8 0 -3.176347 2.062133 1.177532 22 8 0 -3.118903 -2.359280 1.125368 23 8 0 -3.322022 -0.149968 1.333131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100223 0.000000 3 C 1.400087 2.167496 0.000000 4 H 2.168299 2.492299 1.100097 0.000000 5 C 2.401698 3.395367 1.387884 2.165875 0.000000 6 H 3.402837 4.305501 2.164834 2.504162 1.102957 7 C 1.388050 2.165432 2.404773 3.399249 2.749256 8 H 2.164602 2.502689 3.406490 4.310707 3.844771 9 C 2.647215 3.301430 2.997369 3.800122 2.922502 10 H 2.646568 2.929718 3.288519 3.923387 3.626843 11 C 2.992468 3.782628 2.643854 3.291505 2.177069 12 H 3.277217 3.883846 2.664451 2.937910 2.452685 13 C 2.905919 4.003906 2.505037 3.487782 1.485785 14 H 3.792566 4.885368 3.349579 4.270324 2.121573 15 H 3.555582 4.601336 3.059231 3.912926 2.126246 16 C 2.502729 3.484856 2.906037 4.002700 2.548535 17 H 3.032942 3.886869 3.518996 4.556236 3.286696 18 H 3.363050 4.279860 3.820779 4.916352 3.311188 19 C 3.865286 4.586547 4.245415 5.152636 3.826975 20 C 4.263349 5.157821 3.863328 4.565313 2.941850 21 O 4.612516 5.227168 5.228376 6.175533 4.892521 22 O 5.258021 6.182225 4.619364 5.197867 3.509241 23 O 4.648497 5.512569 4.634126 5.493407 3.827538 6 7 8 9 10 6 H 0.000000 7 C 3.843512 0.000000 8 H 4.932611 1.102907 0.000000 9 C 3.685371 2.181374 2.617785 0.000000 10 H 4.420634 2.404673 2.525705 1.092652 0.000000 11 C 2.589792 2.949078 3.723561 1.408215 2.223872 12 H 2.566970 3.643710 4.436230 2.223171 2.662292 13 C 2.203276 2.542251 3.533520 3.067069 3.951879 14 H 2.474388 3.276909 4.162732 3.153228 4.192348 15 H 2.578155 3.304839 4.254663 4.173509 5.011537 16 C 3.541270 1.485361 2.200360 2.719612 3.403162 17 H 4.240766 2.121479 2.578256 3.792850 4.359153 18 H 4.199519 2.127954 2.470408 2.678811 3.445060 19 C 4.516086 2.950489 3.131613 1.491187 2.235776 20 C 3.074833 3.892804 4.602881 2.326718 3.316676 21 O 5.652336 3.486413 3.299280 2.504729 2.925241 22 O 3.264161 4.982598 5.760157 3.534966 4.498349 23 O 4.218351 3.877643 4.308704 2.358304 3.309435 11 12 13 14 15 11 C 0.000000 12 H 1.093673 0.000000 13 C 2.720949 3.447476 0.000000 14 H 2.640501 3.463644 1.119952 0.000000 15 H 3.788882 4.405008 1.123407 1.804663 0.000000 16 C 3.125337 4.015020 1.554154 2.199374 2.199859 17 H 4.221840 5.057833 2.206493 2.946118 2.311312 18 H 3.270608 4.308491 2.200517 2.305898 2.914088 19 C 2.325838 3.317962 3.434735 3.139768 4.496159 20 C 1.491266 2.226334 2.957025 2.285614 3.940027 21 O 3.534430 4.505077 4.292490 4.015148 5.260010 22 O 2.502459 2.903589 3.548950 2.682328 4.323267 23 O 2.358106 3.306076 3.385120 2.670082 4.373184 16 17 18 19 20 16 C 0.000000 17 H 1.123845 0.000000 18 H 1.122024 1.805875 0.000000 19 C 2.933664 3.944113 2.299257 0.000000 20 C 3.547611 4.616724 3.330149 2.263933 0.000000 21 O 3.456609 4.263348 2.579036 1.220378 3.389846 22 O 4.455597 5.441191 4.255743 3.392896 1.221138 23 O 3.444916 4.459458 2.805321 1.398644 1.399422 21 22 23 21 O 0.000000 22 O 4.422094 0.000000 23 O 2.222347 2.228336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380662 0.590515 -0.695948 2 1 0 3.005080 1.073237 -1.462481 3 6 0 2.329234 -0.806642 -0.621455 4 1 0 2.917116 -1.413753 -1.325745 5 6 0 1.393382 -1.401078 0.213440 6 1 0 1.217632 -2.488928 0.166428 7 6 0 1.509932 1.342493 0.080610 8 1 0 1.437031 2.433393 -0.064392 9 6 0 -0.243813 0.675026 -1.031711 10 1 0 0.111349 1.273204 -1.874285 11 6 0 -0.286442 -0.732167 -0.999153 12 1 0 0.021095 -1.386992 -1.819364 13 6 0 0.913136 -0.719206 1.443061 14 1 0 -0.148960 -1.026590 1.621279 15 1 0 1.516206 -1.093685 2.313760 16 6 0 1.003535 0.831032 1.379943 17 1 0 1.684373 1.208210 2.190636 18 1 0 -0.009711 1.274498 1.568647 19 6 0 -1.416475 1.156106 -0.246176 20 6 0 -1.501442 -1.106074 -0.219510 21 8 0 -1.855146 2.253947 0.056538 22 8 0 -2.029327 -2.164631 0.083760 23 8 0 -2.145711 0.056607 0.218066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418495 0.8550777 0.6530791 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 469.3573073773 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) = -0.457104962596E-01 A.U. after 15 cycles Convg = 0.3790D-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 0.001958065 0.000184565 0.000631330 2 1 0.000070395 0.000142376 0.000039318 3 6 0.000505447 0.000481966 0.000010545 4 1 0.000094622 -0.000128923 0.000047629 5 6 -0.002755944 0.002297286 -0.001107076 6 1 0.000181169 0.000345495 0.000241514 7 6 -0.001011525 -0.003181230 0.000066393 8 1 -0.000943971 -0.000567812 -0.000542168 9 6 -0.006297702 -0.000459867 -0.008157841 10 1 0.002244886 0.001463787 0.000245220 11 6 -0.007036768 0.000794015 -0.009291758 12 1 0.004356806 -0.001038191 0.001066599 13 6 0.003444933 0.019269289 0.000959217 14 1 -0.000237825 0.000726078 0.005843246 15 1 0.000341227 0.001600354 0.000030819 16 6 0.002083224 -0.019120454 0.001108190 17 1 0.000125638 -0.002351597 0.000374270 18 1 0.001080629 -0.000591063 0.004805296 19 6 0.004830842 0.009776548 -0.002010882 20 6 0.004624311 -0.010714468 -0.000968807 21 8 -0.000640489 0.002225795 -0.000413776 22 8 0.000154919 0.000488774 -0.000186494 23 8 -0.007172889 -0.001642720 0.007209216 ------------------------------------------------------------------- Cartesian Forces: Max 0.019269289 RMS 0.004659587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022835345 RMS 0.002807027 Search for a saddle point. Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08730 -0.02960 0.00198 0.00415 0.00664 Eigenvalues --- 0.00760 0.01192 0.01225 0.01554 0.01706 Eigenvalues --- 0.02279 0.02426 0.02619 0.02822 0.03032 Eigenvalues --- 0.03447 0.03573 0.03846 0.04152 0.04663 Eigenvalues --- 0.04835 0.05650 0.05702 0.06360 0.06584 Eigenvalues --- 0.07017 0.07950 0.08189 0.08820 0.09448 Eigenvalues --- 0.09929 0.11172 0.11494 0.11659 0.13385 Eigenvalues --- 0.13988 0.15438 0.16097 0.18745 0.20719 Eigenvalues --- 0.22606 0.24816 0.27376 0.28714 0.30013 Eigenvalues --- 0.31116 0.31589 0.33613 0.34973 0.35545 Eigenvalues --- 0.36169 0.36233 0.38868 0.39879 0.39971 Eigenvalues --- 0.42897 0.44216 0.44987 0.50359 0.61101 Eigenvalues --- 0.67952 0.87685 0.937541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48155 0.47910 0.28491 0.23084 0.17172 D26 R16 D36 R22 D35 1 -0.16559 -0.14671 -0.14187 -0.13920 -0.13492 RFO step: Lambda0=2.812563600D-06 Lambda=-3.51501239D-02. 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)= 0.03324611 RMS(Int)= 0.00072971 Iteration 2 RMS(Cart)= 0.00090633 RMS(Int)= 0.00021787 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00021787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07912 0.00007 0.00000 -0.00072 -0.00072 2.07840 R2 2.64578 -0.00209 0.00000 -0.00231 -0.00233 2.64345 R3 2.62304 -0.00086 0.00000 0.00350 0.00349 2.62652 R4 2.07888 0.00007 0.00000 -0.00051 -0.00051 2.07837 R5 2.62272 -0.00023 0.00000 0.00098 0.00098 2.62370 R6 2.08429 -0.00005 0.00000 -0.00111 -0.00109 2.08320 R7 4.11407 0.00005 0.00000 0.02482 0.02457 4.13864 R8 4.63490 -0.00054 0.00000 -0.02080 -0.01995 4.61495 R9 2.80773 -0.00010 0.00000 0.00235 0.00276 2.81048 R10 4.89400 -0.00058 0.00000 0.02826 0.02821 4.92221 R11 2.08419 0.00128 0.00000 -0.00184 -0.00185 2.08234 R12 4.12220 0.00135 0.00000 -0.02751 -0.02759 4.09460 R13 2.80692 -0.00036 0.00000 0.00327 0.00330 2.81023 R14 4.94690 -0.00289 0.00000 -0.06231 -0.06229 4.88461 R15 2.06481 0.00099 0.00000 0.00088 0.00088 2.06569 R16 2.66114 0.00272 0.00000 0.00311 0.00322 2.66436 R17 5.13932 0.00469 0.00000 0.08018 0.07946 5.21878 R18 5.06222 0.00277 0.00000 0.12708 0.12715 5.18937 R19 2.81793 0.00090 0.00000 -0.00128 -0.00127 2.81666 R20 2.06674 0.00074 0.00000 -0.00343 -0.00381 2.06293 R21 5.14185 0.00265 0.00000 0.06677 0.06643 5.20828 R22 4.98982 0.00484 0.00000 0.13864 0.13855 5.12838 R23 2.81808 0.00157 0.00000 -0.00645 -0.00632 2.81176 R24 2.11640 0.00058 0.00000 0.00460 0.00448 2.12089 R25 2.12293 -0.00025 0.00000 0.00218 0.00218 2.12512 R26 2.93693 -0.02284 0.00000 -0.06931 -0.06928 2.86765 R27 4.31918 -0.00100 0.00000 0.02395 0.02401 4.34320 R28 5.06887 -0.00019 0.00000 -0.05563 -0.05588 5.01299 R29 2.12376 -0.00052 0.00000 0.00078 0.00078 2.12454 R30 2.12032 0.00055 0.00000 0.00383 0.00407 2.12438 R31 4.34497 0.00143 0.00000 0.02982 0.03050 4.37546 R32 2.30618 0.00204 0.00000 0.00068 0.00068 2.30686 R33 2.64305 0.01087 0.00000 0.03488 0.03477 2.67783 R34 2.30762 -0.00044 0.00000 -0.00006 0.00006 2.30768 R35 2.64452 0.00952 0.00000 0.02952 0.02944 2.67396 A1 2.08949 0.00145 0.00000 0.00722 0.00725 2.09674 A2 2.10378 0.00108 0.00000 0.00257 0.00260 2.10638 A3 2.08037 -0.00252 0.00000 -0.01101 -0.01109 2.06928 A4 2.09096 0.00105 0.00000 0.00586 0.00590 2.09686 A5 2.07623 -0.00182 0.00000 -0.00809 -0.00815 2.06808 A6 2.10493 0.00085 0.00000 0.00239 0.00241 2.10734 A7 2.09930 -0.00016 0.00000 -0.00102 -0.00102 2.09828 A8 2.11675 0.00002 0.00000 -0.00342 -0.00358 2.11317 A9 2.02241 -0.00013 0.00000 0.00060 0.00065 2.02306 A10 2.09875 -0.00038 0.00000 0.00002 -0.00015 2.09860 A11 2.11380 -0.00018 0.00000 -0.00790 -0.00803 2.10578 A12 2.01868 0.00024 0.00000 -0.00162 -0.00178 2.01690 A13 2.18307 -0.00065 0.00000 0.00693 0.00649 2.18955 A14 2.07741 -0.00040 0.00000 0.00854 0.00819 2.08560 A15 1.86126 0.00255 0.00000 0.00775 0.00779 1.86905 A16 2.18029 -0.00062 0.00000 0.00721 0.00652 2.18681 A17 1.86220 0.00197 0.00000 0.00923 0.00905 1.87125 A18 2.06129 0.00035 0.00000 0.01650 0.01589 2.07718 A19 1.88837 0.00127 0.00000 0.01438 0.01445 1.90282 A20 1.89118 0.00035 0.00000 -0.00306 -0.00288 1.88830 A21 1.98817 0.00123 0.00000 0.00182 0.00161 1.98978 A22 1.86948 0.00045 0.00000 -0.00779 -0.00786 1.86162 A23 1.91282 -0.00224 0.00000 -0.00541 -0.00553 1.90729 A24 1.91002 -0.00104 0.00000 -0.00045 -0.00034 1.90968 A25 1.98103 0.00285 0.00000 0.00714 0.00709 1.98812 A26 1.88485 -0.00010 0.00000 -0.00072 -0.00071 1.88414 A27 1.89536 0.00081 0.00000 0.00866 0.00847 1.90383 A28 1.91847 -0.00227 0.00000 -0.00357 -0.00349 1.91497 A29 1.91228 -0.00223 0.00000 -0.00643 -0.00650 1.90578 A30 1.86828 0.00092 0.00000 -0.00561 -0.00546 1.86282 A31 2.35120 0.00003 0.00000 -0.00001 -0.00004 2.35115 A32 1.90843 -0.00220 0.00000 -0.00812 -0.00808 1.90035 A33 2.02354 0.00217 0.00000 0.00810 0.00807 2.03162 A34 2.34534 0.00088 0.00000 0.00232 0.00226 2.34761 A35 1.90737 -0.00176 0.00000 -0.00532 -0.00523 1.90214 A36 2.03034 0.00088 0.00000 0.00306 0.00302 2.03336 A37 1.88526 -0.00056 0.00000 -0.00350 -0.00357 1.88169 D1 0.00565 -0.00007 0.00000 -0.00003 0.00000 0.00565 D2 -2.97762 -0.00070 0.00000 -0.00136 -0.00139 -2.97902 D3 3.00008 0.00004 0.00000 -0.00908 -0.00904 2.99105 D4 0.01682 -0.00059 0.00000 -0.01040 -0.01043 0.00638 D5 -0.00060 -0.00089 0.00000 -0.01107 -0.01105 -0.01165 D6 -2.78677 0.00014 0.00000 0.02062 0.02059 -2.76618 D7 -2.99381 -0.00103 0.00000 -0.00234 -0.00235 -2.99616 D8 0.50321 0.00000 0.00000 0.02935 0.02929 0.53250 D9 2.96381 0.00110 0.00000 -0.00316 -0.00304 2.96077 D10 -0.50765 0.00011 0.00000 -0.01682 -0.01673 -0.52438 D11 -0.01816 0.00045 0.00000 -0.00481 -0.00476 -0.02292 D12 2.79357 -0.00054 0.00000 -0.01847 -0.01845 2.77512 D13 2.58794 0.00022 0.00000 0.02940 0.02943 2.61737 D14 -1.67393 0.00161 0.00000 0.02621 0.02626 -1.64768 D15 0.45623 0.00135 0.00000 0.02461 0.02479 0.48102 D16 -0.86978 -0.00073 0.00000 0.01606 0.01604 -0.85374 D17 1.15153 0.00065 0.00000 0.01287 0.01287 1.16440 D18 -3.00149 0.00039 0.00000 0.01128 0.01140 -2.99009 D19 -0.50464 -0.00077 0.00000 -0.02652 -0.02654 -0.53119 D20 1.62700 -0.00186 0.00000 -0.02688 -0.02684 1.60016 D21 -2.63596 -0.00041 0.00000 -0.02935 -0.02921 -2.66518 D22 2.97697 0.00034 0.00000 0.00340 0.00330 2.98027 D23 -1.17457 -0.00075 0.00000 0.00304 0.00300 -1.17157 D24 0.84565 0.00069 0.00000 0.00057 0.00063 0.84627 D25 -0.01277 0.00071 0.00000 0.01430 0.01442 0.00165 D26 -2.52637 -0.00220 0.00000 -0.04265 -0.04275 -2.56912 D27 2.53494 0.00323 0.00000 0.05537 0.05585 2.59079 D28 0.02134 0.00032 0.00000 -0.00158 -0.00131 0.02003 D29 -0.56215 0.00183 0.00000 0.05150 0.05169 -0.51046 D30 2.57266 0.00165 0.00000 0.04517 0.04521 2.61786 D31 3.13064 -0.00032 0.00000 0.01402 0.01389 -3.13866 D32 -0.01773 -0.00050 0.00000 0.00770 0.00740 -0.01034 D33 3.10414 0.00061 0.00000 -0.00082 -0.00083 3.10332 D34 -0.01864 0.00007 0.00000 -0.00458 -0.00478 -0.02342 D35 0.54027 -0.00160 0.00000 -0.04949 -0.04998 0.49029 D36 -2.58251 -0.00214 0.00000 -0.05325 -0.05393 -2.63645 D37 0.03538 -0.00058 0.00000 -0.00136 -0.00146 0.03391 D38 -2.07749 -0.00076 0.00000 -0.00273 -0.00287 -2.08035 D39 2.15728 0.00078 0.00000 0.00999 0.00956 2.16684 D40 -2.08281 -0.00142 0.00000 -0.01720 -0.01718 -2.09998 D41 2.08751 -0.00160 0.00000 -0.01857 -0.01858 2.06893 D42 0.03910 -0.00006 0.00000 -0.00585 -0.00616 0.03294 D43 2.15512 -0.00006 0.00000 -0.00439 -0.00433 2.15079 D44 0.04226 -0.00024 0.00000 -0.00576 -0.00573 0.03652 D45 -2.00616 0.00130 0.00000 0.00696 0.00669 -1.99947 D46 0.00600 0.00054 0.00000 -0.01058 -0.01035 -0.00435 D47 -3.14095 0.00039 0.00000 -0.01560 -0.01552 3.12671 D48 0.00747 -0.00039 0.00000 0.00938 0.00935 0.01683 D49 -3.11912 -0.00082 0.00000 0.00637 0.00619 -3.11293 Item Value Threshold Converged? Maximum Force 0.022835 0.000450 NO RMS Force 0.002807 0.000300 NO Maximum Displacement 0.102222 0.001800 NO RMS Displacement 0.033593 0.001200 NO Predicted change in Energy=-6.202374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919795 0.641537 -0.342636 2 1 0 1.370727 1.182610 -1.187358 3 6 0 0.963047 -0.756008 -0.300364 4 1 0 1.452751 -1.318087 -1.108988 5 6 0 0.219226 -1.412593 0.670866 6 1 0 0.093948 -2.507007 0.628303 7 6 0 0.140712 1.310876 0.593753 8 1 0 -0.024136 2.396714 0.504182 9 6 0 -1.718580 0.602276 -0.264042 10 1 0 -1.542593 1.226119 -1.144244 11 6 0 -1.678503 -0.806852 -0.239144 12 1 0 -1.465014 -1.447037 -1.097223 13 6 0 -0.054703 -0.777789 1.987634 14 1 0 -1.039453 -1.150864 2.375829 15 1 0 0.730487 -1.124024 2.714434 16 6 0 -0.073266 0.739119 1.949774 17 1 0 0.726671 1.145316 2.627317 18 1 0 -1.056187 1.106864 2.352764 19 6 0 -2.724642 1.029806 0.749214 20 6 0 -2.677377 -1.258089 0.767109 21 8 0 -3.151934 2.106655 1.133940 22 8 0 -3.068551 -2.347560 1.156071 23 8 0 -3.282439 -0.122741 1.356268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099843 0.000000 3 C 1.398853 2.170530 0.000000 4 H 2.170591 2.503270 1.099825 0.000000 5 C 2.395294 3.393233 1.388403 2.167579 0.000000 6 H 3.396774 4.305817 2.164198 2.505605 1.102383 7 C 1.389895 2.168350 2.397434 3.395912 2.725691 8 H 2.165353 2.506191 3.400217 4.310830 3.820710 9 C 2.639838 3.276144 3.006224 3.802508 2.947684 10 H 2.654744 2.913964 3.304420 3.930180 3.655329 11 C 2.976524 3.762296 2.642749 3.289793 2.190072 12 H 3.258659 3.868411 2.647260 2.920637 2.442128 13 C 2.897291 3.994445 2.504242 3.486174 1.487243 14 H 3.800185 4.893912 3.365699 4.287540 2.135339 15 H 3.535353 4.577603 3.046068 3.895880 2.126225 16 C 2.500168 3.481867 2.893523 3.989593 2.520123 17 H 3.018561 3.868843 3.498889 4.533820 3.260076 18 H 3.374347 4.292798 3.819252 4.915169 3.286810 19 C 3.824240 4.532738 4.229634 5.139663 3.825939 20 C 4.216605 5.115086 3.826784 4.536662 2.902317 21 O 4.572288 5.166889 5.213936 6.161388 4.895330 22 O 5.204587 6.136852 4.572529 5.160666 3.452399 23 O 4.596647 5.461312 4.601044 5.470682 3.794094 6 7 8 9 10 6 H 0.000000 7 C 3.818326 0.000000 8 H 4.906712 1.101926 0.000000 9 C 3.707988 2.166771 2.584825 0.000000 10 H 4.444819 2.421020 2.528501 1.093118 0.000000 11 C 2.604721 2.913423 3.681345 1.409918 2.229495 12 H 2.555648 3.611626 4.406251 2.226695 2.674695 13 C 2.204557 2.518654 3.504145 3.121396 4.004763 14 H 2.485471 3.260177 4.137540 3.240931 4.277162 15 H 2.582589 3.282356 4.224957 4.224851 5.057614 16 C 3.508786 1.487107 2.199948 2.761661 3.459630 17 H 4.211396 2.122768 2.576317 3.825455 4.402359 18 H 4.166130 2.137361 2.479132 2.746097 3.532688 19 C 4.524170 2.883301 3.036645 1.490514 2.240750 20 C 3.042911 3.817233 4.523981 2.333136 3.333511 21 O 5.663681 3.430245 3.203724 2.504399 2.924969 22 O 3.210196 4.898952 5.674641 3.541281 4.515659 23 O 4.196980 3.788753 4.205976 2.365736 3.331523 11 12 13 14 15 11 C 0.000000 12 H 1.091656 0.000000 13 C 2.756105 3.457342 0.000000 14 H 2.713819 3.511540 1.122324 0.000000 15 H 3.824586 4.410589 1.124563 1.802238 0.000000 16 C 3.123808 4.000055 1.517494 2.164966 2.168415 17 H 4.220477 5.039443 2.172113 2.907728 2.271014 18 H 3.281399 4.311840 2.165227 2.257908 2.880950 19 C 2.333361 3.336277 3.453934 3.200166 4.520951 20 C 1.487921 2.231873 2.932369 2.298320 3.927288 21 O 3.541875 4.522446 4.317597 4.076308 5.292300 22 O 2.500528 2.908540 3.498422 2.652759 4.284651 23 O 2.363464 3.328125 3.353503 2.669743 4.353247 16 17 18 19 20 16 C 0.000000 17 H 1.124259 0.000000 18 H 1.124176 1.804284 0.000000 19 C 2.925003 3.930926 2.315395 0.000000 20 C 3.488400 4.563362 3.276517 2.288453 0.000000 21 O 3.466112 4.265902 2.622454 1.220735 3.417787 22 O 4.373704 5.363624 4.173096 3.419124 1.221170 23 O 3.375477 4.392777 2.731507 1.417045 1.415000 21 22 23 21 O 0.000000 22 O 4.455050 0.000000 23 O 2.244251 2.244025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335268 -0.677576 -0.673061 2 1 0 -2.940169 -1.213268 -1.419241 3 6 0 -2.339733 0.720837 -0.638269 4 1 0 -2.952232 1.289109 -1.353480 5 6 0 -1.421733 1.365951 0.179512 6 1 0 -1.282002 2.456845 0.104182 7 6 0 -1.417784 -1.359041 0.117910 8 1 0 -1.295198 -2.448981 0.011870 9 6 0 0.275667 -0.699554 -1.062004 10 1 0 -0.066771 -1.324647 -1.890800 11 6 0 0.271508 0.710255 -1.044992 12 1 0 -0.076223 1.349836 -1.858461 13 6 0 -0.933326 0.733228 1.433709 14 1 0 0.112472 1.085604 1.638036 15 1 0 -1.569895 1.102312 2.284120 16 6 0 -0.954991 -0.783908 1.408853 17 1 0 -1.631265 -1.166999 2.221167 18 1 0 0.075390 -1.171999 1.635724 19 6 0 1.435388 -1.144106 -0.237958 20 6 0 1.442174 1.144336 -0.235656 21 8 0 1.900259 -2.228209 0.076384 22 8 0 1.919723 2.226788 0.066834 23 8 0 2.116829 -0.001120 0.249110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285892 0.8696117 0.6629481 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 469.9724230721 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) = -0.485967892675E-01 A.U. after 19 cycles Convg = 0.4489D-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 0.001244082 0.001015621 0.000215866 2 1 0.000142325 0.000018080 0.000079011 3 6 0.000859269 -0.000285619 0.000131810 4 1 -0.000011021 -0.000031801 -0.000017030 5 6 -0.001850164 0.000028583 -0.000707600 6 1 -0.000350795 0.000101947 0.000172390 7 6 0.000675325 0.000538180 -0.000396435 8 1 -0.000880544 0.000291802 -0.000536322 9 6 -0.003907387 -0.003149791 -0.002983289 10 1 0.001653207 0.000659773 0.000460133 11 6 -0.006487279 0.002581155 -0.005759675 12 1 0.002807264 -0.001070485 -0.000234816 13 6 0.002274020 -0.001828180 0.001074568 14 1 0.000128355 -0.001522882 0.003941063 15 1 0.000684186 -0.000337278 -0.000011031 16 6 0.000070091 0.001891888 0.001064613 17 1 0.000682971 -0.000004911 0.000275016 18 1 0.001052244 0.001340248 0.003271125 19 6 -0.001711669 -0.004985820 0.001725796 20 6 -0.001345834 0.003132793 0.002633659 21 8 0.000079295 -0.002914676 -0.000225246 22 8 -0.000036451 0.003180145 0.000030334 23 8 0.004228511 0.001351225 -0.004203940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006487279 RMS 0.002051718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007303172 RMS 0.001259788 Search for a saddle point. Step number 14 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.08721 -0.00281 0.00209 0.00412 0.00637 Eigenvalues --- 0.00760 0.01216 0.01248 0.01635 0.01729 Eigenvalues --- 0.02280 0.02430 0.02631 0.02821 0.03167 Eigenvalues --- 0.03438 0.03566 0.03849 0.04167 0.04647 Eigenvalues --- 0.04842 0.05656 0.05711 0.06331 0.06560 Eigenvalues --- 0.06908 0.07857 0.08151 0.08781 0.09442 Eigenvalues --- 0.09902 0.11084 0.11490 0.11659 0.13346 Eigenvalues --- 0.13999 0.15439 0.16011 0.18680 0.20702 Eigenvalues --- 0.22675 0.24780 0.28394 0.29291 0.30097 Eigenvalues --- 0.31343 0.31554 0.33580 0.34961 0.35554 Eigenvalues --- 0.36195 0.36291 0.39125 0.39838 0.40037 Eigenvalues --- 0.43502 0.44323 0.45033 0.50368 0.61080 Eigenvalues --- 0.67987 0.87674 0.939261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48605 0.47070 0.27083 0.23637 0.18283 D26 D36 D35 R16 D30 1 -0.17494 -0.15366 -0.14633 -0.14553 0.13952 RFO step: Lambda0=4.644841765D-05 Lambda=-7.37547246D-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)= 0.04609527 RMS(Int)= 0.00127967 Iteration 2 RMS(Cart)= 0.00153179 RMS(Int)= 0.00020664 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00020664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07840 0.00001 0.00000 -0.00038 -0.00038 2.07802 R2 2.64345 0.00072 0.00000 -0.00345 -0.00342 2.64003 R3 2.62652 0.00020 0.00000 0.00695 0.00696 2.63348 R4 2.07837 0.00002 0.00000 -0.00032 -0.00032 2.07805 R5 2.62370 0.00079 0.00000 0.00465 0.00466 2.62837 R6 2.08320 0.00026 0.00000 0.00121 0.00112 2.08433 R7 4.13864 0.00054 0.00000 0.01388 0.01305 4.15169 R8 4.61495 -0.00012 0.00000 -0.01909 -0.01812 4.59683 R9 2.81048 -0.00005 0.00000 0.00244 0.00285 2.81333 R10 4.92221 -0.00058 0.00000 0.00222 0.00237 4.92458 R11 2.08234 -0.00029 0.00000 0.00022 0.00030 2.08264 R12 4.09460 -0.00015 0.00000 -0.04497 -0.04477 4.04983 R13 2.81023 0.00106 0.00000 0.00723 0.00725 2.81747 R14 4.88461 0.00134 0.00000 -0.06109 -0.06124 4.82337 R15 2.06569 0.00027 0.00000 0.00032 0.00032 2.06602 R16 2.66436 -0.00227 0.00000 0.00141 0.00138 2.66574 R17 5.21878 0.00040 0.00000 0.05692 0.05704 5.27582 R18 5.18937 0.00298 0.00000 0.13697 0.13678 5.32616 R19 2.81666 -0.00132 0.00000 -0.00145 -0.00145 2.81521 R20 2.06293 0.00141 0.00000 -0.00199 -0.00241 2.06052 R21 5.20828 0.00200 0.00000 0.06042 0.05954 5.26783 R22 5.12838 0.00201 0.00000 0.11985 0.11974 5.24811 R23 2.81176 0.00004 0.00000 0.00244 0.00256 2.81433 R24 2.12089 0.00178 0.00000 0.00030 0.00036 2.12124 R25 2.12512 0.00057 0.00000 0.00097 0.00097 2.12608 R26 2.86765 0.00289 0.00000 0.01267 0.01272 2.88037 R27 4.34320 0.00219 0.00000 0.06204 0.06261 4.40581 R28 5.01299 -0.00077 0.00000 -0.05163 -0.05189 4.96110 R29 2.12454 0.00065 0.00000 0.00069 0.00069 2.12523 R30 2.12438 0.00033 0.00000 0.00145 0.00157 2.12595 R31 4.37546 0.00056 0.00000 0.05685 0.05710 4.43256 R32 2.30686 -0.00267 0.00000 0.00010 0.00010 2.30695 R33 2.67783 -0.00730 0.00000 -0.02484 -0.02488 2.65294 R34 2.30768 -0.00243 0.00000 0.00037 0.00049 2.30817 R35 2.67396 -0.00591 0.00000 -0.01155 -0.01156 2.66240 A1 2.09674 -0.00007 0.00000 0.00318 0.00327 2.10001 A2 2.10638 0.00006 0.00000 -0.00042 -0.00033 2.10605 A3 2.06928 -0.00006 0.00000 -0.00422 -0.00446 2.06482 A4 2.09686 -0.00022 0.00000 0.00273 0.00283 2.09969 A5 2.06808 0.00042 0.00000 -0.00164 -0.00186 2.06622 A6 2.10734 -0.00023 0.00000 -0.00085 -0.00073 2.10661 A7 2.09828 0.00036 0.00000 -0.00093 -0.00094 2.09734 A8 2.11317 -0.00027 0.00000 -0.00678 -0.00716 2.10602 A9 2.02306 -0.00028 0.00000 -0.00101 -0.00103 2.02203 A10 2.09860 -0.00009 0.00000 -0.00297 -0.00296 2.09564 A11 2.10578 -0.00019 0.00000 -0.01014 -0.01041 2.09537 A12 2.01690 0.00036 0.00000 0.00421 0.00412 2.02102 A13 2.18955 0.00065 0.00000 0.00458 0.00442 2.19397 A14 2.08560 0.00090 0.00000 0.00853 0.00857 2.09417 A15 1.86905 -0.00120 0.00000 -0.00194 -0.00198 1.86707 A16 2.18681 0.00074 0.00000 0.01795 0.01785 2.20466 A17 1.87125 -0.00157 0.00000 -0.00791 -0.00803 1.86322 A18 2.07718 0.00175 0.00000 0.01188 0.01153 2.08872 A19 1.90282 -0.00009 0.00000 0.00209 0.00215 1.90497 A20 1.88830 -0.00021 0.00000 -0.00426 -0.00417 1.88413 A21 1.98978 -0.00020 0.00000 -0.00701 -0.00731 1.98247 A22 1.86162 -0.00010 0.00000 -0.00701 -0.00698 1.85464 A23 1.90729 0.00026 0.00000 0.01538 0.01537 1.92266 A24 1.90968 0.00033 0.00000 0.00050 0.00058 1.91026 A25 1.98812 -0.00030 0.00000 -0.00372 -0.00388 1.98425 A26 1.88414 -0.00006 0.00000 -0.00578 -0.00573 1.87841 A27 1.90383 -0.00007 0.00000 0.00678 0.00676 1.91059 A28 1.91497 0.00032 0.00000 -0.00221 -0.00228 1.91269 A29 1.90578 0.00020 0.00000 0.00897 0.00908 1.91486 A30 1.86282 -0.00008 0.00000 -0.00427 -0.00425 1.85857 A31 2.35115 0.00056 0.00000 -0.00008 -0.00005 2.35110 A32 1.90035 0.00158 0.00000 0.00461 0.00455 1.90490 A33 2.03162 -0.00214 0.00000 -0.00449 -0.00446 2.02715 A34 2.34761 0.00126 0.00000 0.00709 0.00708 2.35469 A35 1.90214 0.00085 0.00000 0.00294 0.00295 1.90509 A36 2.03336 -0.00212 0.00000 -0.01004 -0.01005 2.02331 A37 1.88169 0.00035 0.00000 0.00255 0.00247 1.88416 D1 0.00565 0.00013 0.00000 -0.00314 -0.00315 0.00250 D2 -2.97902 0.00039 0.00000 -0.00479 -0.00477 -2.98379 D3 2.99105 -0.00031 0.00000 -0.01367 -0.01374 2.97730 D4 0.00638 -0.00005 0.00000 -0.01532 -0.01537 -0.00898 D5 -0.01165 0.00056 0.00000 0.00838 0.00840 -0.00325 D6 -2.76618 0.00025 0.00000 0.03412 0.03409 -2.73209 D7 -2.99616 0.00101 0.00000 0.01864 0.01870 -2.97746 D8 0.53250 0.00070 0.00000 0.04438 0.04439 0.57689 D9 2.96077 0.00000 0.00000 -0.00036 -0.00046 2.96031 D10 -0.52438 -0.00071 0.00000 -0.03033 -0.03036 -0.55474 D11 -0.02292 0.00027 0.00000 -0.00235 -0.00242 -0.02533 D12 2.77512 -0.00045 0.00000 -0.03232 -0.03233 2.74280 D13 2.61737 0.00065 0.00000 0.05902 0.05887 2.67623 D14 -1.64768 0.00037 0.00000 0.04953 0.04951 -1.59817 D15 0.48102 0.00051 0.00000 0.04239 0.04244 0.52346 D16 -0.85374 0.00008 0.00000 0.03035 0.03027 -0.82347 D17 1.16440 -0.00019 0.00000 0.02087 0.02091 1.18531 D18 -2.99009 -0.00005 0.00000 0.01372 0.01384 -2.97625 D19 -0.53119 -0.00059 0.00000 -0.02763 -0.02751 -0.55870 D20 1.60016 -0.00043 0.00000 -0.03711 -0.03706 1.56310 D21 -2.66518 -0.00060 0.00000 -0.04171 -0.04165 -2.70683 D22 2.98027 -0.00080 0.00000 -0.00170 -0.00155 2.97872 D23 -1.17157 -0.00064 0.00000 -0.01117 -0.01110 -1.18267 D24 0.84627 -0.00081 0.00000 -0.01577 -0.01568 0.83059 D25 0.00165 0.00048 0.00000 -0.00101 -0.00061 0.00104 D26 -2.56912 -0.00157 0.00000 -0.04157 -0.04173 -2.61085 D27 2.59079 0.00130 0.00000 0.02153 0.02211 2.61290 D28 0.02003 -0.00075 0.00000 -0.01903 -0.01901 0.00102 D29 -0.51046 0.00068 0.00000 0.03969 0.03979 -0.47067 D30 2.61786 0.00116 0.00000 0.04379 0.04398 2.66185 D31 -3.13866 -0.00003 0.00000 0.01995 0.01993 -3.11873 D32 -0.01034 0.00044 0.00000 0.02406 0.02412 0.01378 D33 3.10332 0.00023 0.00000 0.00675 0.00676 3.11007 D34 -0.02342 0.00077 0.00000 0.00782 0.00797 -0.01546 D35 0.49029 -0.00138 0.00000 -0.03371 -0.03413 0.45617 D36 -2.63645 -0.00084 0.00000 -0.03264 -0.03291 -2.66936 D37 0.03391 -0.00006 0.00000 -0.01318 -0.01322 0.02069 D38 -2.08035 0.00000 0.00000 -0.00153 -0.00157 -2.08192 D39 2.16684 -0.00021 0.00000 -0.00030 -0.00036 2.16648 D40 -2.09998 -0.00001 0.00000 -0.02251 -0.02240 -2.12238 D41 2.06893 0.00005 0.00000 -0.01087 -0.01074 2.05819 D42 0.03294 -0.00015 0.00000 -0.00963 -0.00954 0.02340 D43 2.15079 -0.00023 0.00000 -0.02310 -0.02311 2.12768 D44 0.03652 -0.00017 0.00000 -0.01146 -0.01145 0.02507 D45 -1.99947 -0.00037 0.00000 -0.01023 -0.01025 -2.00972 D46 -0.00435 0.00003 0.00000 -0.01914 -0.01911 -0.02346 D47 3.12671 0.00042 0.00000 -0.01586 -0.01577 3.11095 D48 0.01683 -0.00048 0.00000 0.00743 0.00730 0.02412 D49 -3.11293 -0.00007 0.00000 0.00814 0.00811 -3.10482 Item Value Threshold Converged? Maximum Force 0.007303 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.143073 0.001800 NO RMS Displacement 0.046500 0.001200 NO Predicted change in Energy=-1.970761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904984 0.661233 -0.323005 2 1 0 1.360768 1.223499 -1.150851 3 6 0 0.963573 -0.734419 -0.301804 4 1 0 1.468048 -1.280958 -1.111771 5 6 0 0.215599 -1.413179 0.654408 6 1 0 0.102029 -2.508643 0.594226 7 6 0 0.090990 1.302673 0.608677 8 1 0 -0.099847 2.384722 0.522992 9 6 0 -1.709366 0.585775 -0.306508 10 1 0 -1.509281 1.191887 -1.194132 11 6 0 -1.696848 -0.823769 -0.252154 12 1 0 -1.486616 -1.500164 -1.081145 13 6 0 -0.040064 -0.806369 1.989621 14 1 0 -0.996427 -1.221477 2.405662 15 1 0 0.778004 -1.141786 2.685358 16 6 0 -0.094394 0.716719 1.967060 17 1 0 0.712892 1.132681 2.630415 18 1 0 -1.073082 1.067935 2.396545 19 6 0 -2.698519 1.051305 0.705519 20 6 0 -2.680222 -1.221851 0.793052 21 8 0 -3.115315 2.142473 1.060422 22 8 0 -3.089450 -2.285869 1.231559 23 8 0 -3.247471 -0.063178 1.359313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099641 0.000000 3 C 1.397041 2.170734 0.000000 4 H 2.170552 2.507058 1.099657 0.000000 5 C 2.394530 3.394473 1.390871 2.169216 0.000000 6 H 3.396198 4.307969 2.166333 2.506719 1.102978 7 C 1.393580 2.171301 2.395855 3.395788 2.719094 8 H 2.166983 2.506709 3.397086 4.309055 3.813245 9 C 2.615491 3.247358 2.981197 3.772148 2.936778 10 H 2.620903 2.870550 3.259127 3.871205 3.630245 11 C 2.996629 3.787873 2.662384 3.311273 2.196978 12 H 3.311520 3.940913 2.682753 2.962942 2.432539 13 C 2.897449 3.993152 2.502618 3.481130 1.488751 14 H 3.821726 4.917628 3.377750 4.295289 2.138375 15 H 3.509595 4.544303 3.020517 3.861829 2.124786 16 C 2.499247 3.477886 2.893586 3.988876 2.521035 17 H 2.996974 3.837443 3.485228 4.516621 3.260875 18 H 3.387345 4.304864 3.831127 4.927770 3.294187 19 C 3.767659 4.466942 4.196954 5.109038 3.816855 20 C 4.200630 5.107651 3.835823 4.565083 2.905444 21 O 4.502305 5.076373 5.173924 6.119273 4.889018 22 O 5.201691 6.147844 4.602738 5.222244 3.466705 23 O 4.538486 5.402993 4.576327 5.461260 3.783154 6 7 8 9 10 6 H 0.000000 7 C 3.811359 0.000000 8 H 4.898046 1.102085 0.000000 9 C 3.697012 2.143079 2.552417 0.000000 10 H 4.414574 2.413144 2.521483 1.093290 0.000000 11 C 2.605977 2.908462 3.666835 1.410647 2.232795 12 H 2.519462 3.633213 4.425915 2.236252 2.694517 13 C 2.205687 2.524329 3.512497 3.161778 4.035828 14 H 2.478851 3.283742 4.165690 3.336212 4.364156 15 H 2.588064 3.280240 4.228796 4.257081 5.072292 16 C 3.510871 1.490943 2.206263 2.791843 3.495829 17 H 4.216451 2.122047 2.582515 3.846031 4.423654 18 H 4.173865 2.146308 2.488236 2.818480 3.619198 19 C 4.530859 2.802485 2.926502 1.489744 2.245600 20 C 3.071853 3.753243 4.442819 2.327897 3.338583 21 O 5.674638 3.345105 3.072550 2.503696 2.926767 22 O 3.262110 4.835372 5.590548 3.537884 4.525008 23 O 4.217204 3.684335 4.074210 2.358361 3.334152 11 12 13 14 15 11 C 0.000000 12 H 1.090383 0.000000 13 C 2.787614 3.464602 0.000000 14 H 2.777183 3.532106 1.122512 0.000000 15 H 3.854219 4.409477 1.125074 1.798106 0.000000 16 C 3.140998 4.018010 1.524224 2.182347 2.175103 17 H 4.236005 5.054244 2.176573 2.917935 2.276062 18 H 3.314096 4.342864 2.178469 2.290713 2.897033 19 C 2.331605 3.342285 3.488159 3.309554 4.562415 20 C 1.489278 2.239368 2.928282 2.331453 3.942912 21 O 3.540267 4.528551 4.360762 4.197085 5.346467 22 O 2.505690 2.921474 3.473087 2.625299 4.287151 23 O 2.362151 3.334873 3.352175 2.739289 4.373356 16 17 18 19 20 16 C 0.000000 17 H 1.124622 0.000000 18 H 1.125007 1.802384 0.000000 19 C 2.912885 3.917853 2.345611 0.000000 20 C 3.438437 4.520281 3.224470 2.274915 0.000000 21 O 3.461319 4.259076 2.666566 1.220787 3.402862 22 O 4.304284 5.301046 4.083006 3.400923 1.221430 23 O 3.304465 4.327846 2.661435 1.403876 1.408882 21 22 23 21 O 0.000000 22 O 4.431723 0.000000 23 O 2.229730 2.231961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301960 -0.752599 -0.632101 2 1 0 -2.897241 -1.346033 -1.341106 3 6 0 -2.352227 0.643167 -0.664255 4 1 0 -2.989373 1.158699 -1.397411 5 6 0 -1.446475 1.355562 0.114611 6 1 0 -1.342304 2.446040 -0.014096 7 6 0 -1.339008 -1.360824 0.170925 8 1 0 -1.169007 -2.447555 0.102309 9 6 0 0.275024 -0.704070 -1.076618 10 1 0 -0.079106 -1.346641 -1.887159 11 6 0 0.275960 0.706553 -1.084853 12 1 0 -0.074486 1.347862 -1.894078 13 6 0 -0.962413 0.805639 1.410623 14 1 0 0.053151 1.228602 1.633706 15 1 0 -1.645021 1.180063 2.222808 16 6 0 -0.916915 -0.717447 1.447959 17 1 0 -1.596574 -1.095172 2.260463 18 1 0 0.120953 -1.059660 1.715092 19 6 0 1.424968 -1.134866 -0.233184 20 6 0 1.428318 1.140005 -0.246916 21 8 0 1.894609 -2.213634 0.092421 22 8 0 1.910873 2.217972 0.064562 23 8 0 2.082941 0.001547 0.263309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285863 0.8772883 0.6710086 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 470.6564050555 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) = -0.496802591670E-01 A.U. after 15 cycles Convg = 0.4314D-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 0.000838242 -0.000271009 -0.000229859 2 1 0.000148513 0.000019028 0.000017860 3 6 0.000754612 0.000045753 0.000260241 4 1 -0.000045569 0.000024704 -0.000088435 5 6 -0.002164915 -0.000089408 0.000021303 6 1 -0.000538830 0.000612291 0.000004742 7 6 0.000715643 -0.000843928 0.001011100 8 1 -0.000649699 0.000353007 0.000179328 9 6 -0.001336646 -0.000482800 -0.002373083 10 1 0.000204014 0.000040923 -0.000094653 11 6 -0.002062333 0.000901625 -0.000312897 12 1 0.001534960 -0.000521102 -0.000906732 13 6 0.001618462 0.001630301 -0.000741417 14 1 -0.000237852 0.000166554 0.002790347 15 1 0.000629062 0.000364657 -0.000190577 16 6 -0.000450699 -0.001181859 -0.000345168 17 1 0.000491103 -0.000416119 0.000161609 18 1 0.001193016 -0.000067009 0.001734558 19 6 0.000126281 0.003428342 -0.001768378 20 6 0.000352445 -0.003668863 -0.000477280 21 8 0.000188031 0.000521759 -0.000131336 22 8 0.000936761 0.001478160 -0.000642559 23 8 -0.002244602 -0.002045008 0.002121288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668863 RMS 0.001161538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004162701 RMS 0.000838907 Search for a saddle point. Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.08728 -0.00074 0.00215 0.00498 0.00714 Eigenvalues --- 0.00913 0.01236 0.01259 0.01661 0.01765 Eigenvalues --- 0.02280 0.02461 0.02687 0.02825 0.03160 Eigenvalues --- 0.03455 0.03575 0.03864 0.04168 0.04669 Eigenvalues --- 0.04838 0.05662 0.05730 0.06330 0.06548 Eigenvalues --- 0.06857 0.07814 0.08137 0.08832 0.09431 Eigenvalues --- 0.09882 0.11067 0.11487 0.11674 0.13354 Eigenvalues --- 0.14002 0.15550 0.16030 0.18774 0.20795 Eigenvalues --- 0.22691 0.24766 0.28369 0.29285 0.30115 Eigenvalues --- 0.31362 0.31512 0.33536 0.34958 0.35555 Eigenvalues --- 0.36199 0.36307 0.39153 0.39765 0.40041 Eigenvalues --- 0.43562 0.44313 0.45071 0.50374 0.61107 Eigenvalues --- 0.67965 0.87569 0.939941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48321 0.47556 0.28184 0.23522 0.17835 D26 D36 R16 D35 R22 1 -0.16852 -0.14711 -0.14472 -0.14065 -0.13484 RFO step: Lambda0=3.795438175D-07 Lambda=-4.74598121D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.06510114 RMS(Int)= 0.00271590 Iteration 2 RMS(Cart)= 0.00372025 RMS(Int)= 0.00053801 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00053799 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00053799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00006 0.00000 -0.00026 -0.00026 2.07776 R2 2.64003 -0.00010 0.00000 -0.00128 -0.00136 2.63867 R3 2.63348 0.00090 0.00000 0.00143 0.00127 2.63475 R4 2.07805 0.00003 0.00000 -0.00019 -0.00019 2.07786 R5 2.62837 0.00013 0.00000 0.00602 0.00610 2.63446 R6 2.08433 -0.00045 0.00000 0.00014 -0.00030 2.08403 R7 4.15169 -0.00163 0.00000 -0.06263 -0.06442 4.08727 R8 4.59683 -0.00033 0.00000 -0.03847 -0.03571 4.56112 R9 2.81333 -0.00114 0.00000 -0.00122 0.00020 2.81353 R10 4.92458 -0.00018 0.00000 -0.06320 -0.06242 4.86217 R11 2.08264 0.00071 0.00000 0.00001 0.00004 2.08268 R12 4.04983 0.00189 0.00000 0.05933 0.05904 4.10888 R13 2.81747 -0.00062 0.00000 -0.00370 -0.00382 2.81365 R14 4.82337 -0.00048 0.00000 0.01332 0.01327 4.83664 R15 2.06602 0.00014 0.00000 -0.00077 -0.00077 2.06525 R16 2.66574 0.00011 0.00000 -0.00340 -0.00338 2.66236 R17 5.27582 0.00071 0.00000 0.05072 0.05084 5.32666 R18 5.32616 -0.00112 0.00000 0.07591 0.07596 5.40212 R19 2.81521 0.00077 0.00000 0.00044 0.00043 2.81563 R20 2.06052 0.00145 0.00000 0.00196 0.00074 2.06126 R21 5.26783 0.00076 0.00000 0.05317 0.05057 5.31840 R22 5.24811 0.00378 0.00000 0.16388 0.16339 5.41151 R23 2.81433 -0.00076 0.00000 -0.00784 -0.00770 2.80662 R24 2.12124 0.00035 0.00000 0.00292 0.00311 2.12435 R25 2.12608 0.00023 0.00000 0.00085 0.00085 2.12693 R26 2.88037 -0.00243 0.00000 0.00781 0.00796 2.88832 R27 4.40581 -0.00112 0.00000 0.04256 0.04294 4.44875 R28 4.96110 0.00046 0.00000 0.02637 0.02630 4.98740 R29 2.12523 0.00029 0.00000 0.00147 0.00147 2.12670 R30 2.12595 0.00064 0.00000 -0.00204 -0.00171 2.12424 R31 4.43256 0.00241 0.00000 0.10222 0.10333 4.53590 R32 2.30695 0.00036 0.00000 -0.00091 -0.00091 2.30605 R33 2.65294 0.00416 0.00000 0.02297 0.02284 2.67578 R34 2.30817 -0.00205 0.00000 -0.00198 -0.00194 2.30622 R35 2.66240 0.00177 0.00000 0.00206 0.00203 2.66443 A1 2.10001 0.00004 0.00000 0.00137 0.00150 2.10150 A2 2.10605 0.00012 0.00000 0.00044 0.00057 2.10662 A3 2.06482 -0.00016 0.00000 -0.00212 -0.00241 2.06241 A4 2.09969 0.00014 0.00000 0.00217 0.00215 2.10183 A5 2.06622 -0.00040 0.00000 -0.00291 -0.00295 2.06327 A6 2.10661 0.00024 0.00000 0.00001 0.00004 2.10665 A7 2.09734 0.00040 0.00000 0.00011 -0.00014 2.09720 A8 2.10602 -0.00054 0.00000 -0.01249 -0.01261 2.09340 A9 2.02203 0.00009 0.00000 0.00158 0.00145 2.02348 A10 2.09564 0.00041 0.00000 0.00350 0.00357 2.09921 A11 2.09537 -0.00016 0.00000 -0.00533 -0.00530 2.09007 A12 2.02102 -0.00039 0.00000 0.00209 0.00202 2.02304 A13 2.19397 0.00000 0.00000 0.00866 0.00846 2.20243 A14 2.09417 0.00037 0.00000 0.00542 0.00539 2.09957 A15 1.86707 -0.00003 0.00000 -0.00269 -0.00251 1.86456 A16 2.20466 -0.00116 0.00000 -0.00771 -0.00731 2.19734 A17 1.86322 0.00152 0.00000 0.01071 0.01046 1.87368 A18 2.08872 -0.00010 0.00000 0.01231 0.01226 2.10098 A19 1.90497 -0.00010 0.00000 0.01472 0.01483 1.91980 A20 1.88413 -0.00051 0.00000 -0.00559 -0.00502 1.87911 A21 1.98247 0.00129 0.00000 -0.00014 -0.00119 1.98128 A22 1.85464 0.00067 0.00000 -0.00020 -0.00036 1.85428 A23 1.92266 -0.00111 0.00000 -0.00071 -0.00067 1.92199 A24 1.91026 -0.00026 0.00000 -0.00820 -0.00779 1.90247 A25 1.98425 -0.00042 0.00000 -0.00570 -0.00527 1.97898 A26 1.87841 0.00024 0.00000 -0.00155 -0.00185 1.87656 A27 1.91059 0.00067 0.00000 0.01262 0.01220 1.92279 A28 1.91269 -0.00021 0.00000 -0.00756 -0.00773 1.90497 A29 1.91486 -0.00017 0.00000 0.00823 0.00815 1.92301 A30 1.85857 -0.00009 0.00000 -0.00639 -0.00600 1.85257 A31 2.35110 -0.00014 0.00000 0.00131 0.00132 2.35242 A32 1.90490 -0.00072 0.00000 -0.00333 -0.00338 1.90152 A33 2.02715 0.00086 0.00000 0.00198 0.00199 2.02914 A34 2.35469 -0.00010 0.00000 -0.00283 -0.00294 2.35174 A35 1.90509 -0.00035 0.00000 -0.00219 -0.00205 1.90304 A36 2.02331 0.00046 0.00000 0.00518 0.00509 2.02840 A37 1.88416 -0.00042 0.00000 -0.00265 -0.00269 1.88147 D1 0.00250 -0.00008 0.00000 0.00088 0.00084 0.00334 D2 -2.98379 0.00004 0.00000 0.00620 0.00625 -2.97754 D3 2.97730 -0.00005 0.00000 -0.00117 -0.00140 2.97590 D4 -0.00898 0.00006 0.00000 0.00415 0.00401 -0.00497 D5 -0.00325 -0.00014 0.00000 0.02423 0.02425 0.02099 D6 -2.73209 0.00034 0.00000 0.02301 0.02298 -2.70910 D7 -2.97746 -0.00016 0.00000 0.02619 0.02640 -2.95106 D8 0.57689 0.00032 0.00000 0.02498 0.02514 0.60203 D9 2.96031 -0.00003 0.00000 0.00050 0.00018 2.96049 D10 -0.55474 -0.00015 0.00000 -0.03273 -0.03285 -0.58759 D11 -0.02533 0.00009 0.00000 0.00565 0.00541 -0.01992 D12 2.74280 -0.00003 0.00000 -0.02758 -0.02761 2.71518 D13 2.67623 -0.00006 0.00000 0.04366 0.04354 2.71978 D14 -1.59817 0.00040 0.00000 0.04810 0.04813 -1.55004 D15 0.52346 0.00054 0.00000 0.03362 0.03399 0.55745 D16 -0.82347 -0.00011 0.00000 0.01167 0.01170 -0.81178 D17 1.18531 0.00036 0.00000 0.01610 0.01628 1.20160 D18 -2.97625 0.00050 0.00000 0.00162 0.00215 -2.97410 D19 -0.55870 -0.00029 0.00000 -0.02099 -0.02080 -0.57950 D20 1.56310 -0.00066 0.00000 -0.03533 -0.03519 1.52792 D21 -2.70683 -0.00028 0.00000 -0.03718 -0.03695 -2.74377 D22 2.97872 -0.00001 0.00000 -0.02257 -0.02247 2.95625 D23 -1.18267 -0.00038 0.00000 -0.03692 -0.03685 -1.21952 D24 0.83059 -0.00001 0.00000 -0.03876 -0.03861 0.79198 D25 0.00104 0.00037 0.00000 0.00506 0.00568 0.00672 D26 -2.61085 -0.00024 0.00000 -0.02919 -0.02959 -2.64044 D27 2.61290 0.00113 0.00000 0.02766 0.02876 2.64167 D28 0.00102 0.00052 0.00000 -0.00659 -0.00651 -0.00549 D29 -0.47067 0.00029 0.00000 0.03798 0.03820 -0.43247 D30 2.66185 0.00004 0.00000 0.03115 0.03123 2.69308 D31 -3.11873 -0.00030 0.00000 0.01555 0.01544 -3.10329 D32 0.01378 -0.00055 0.00000 0.00873 0.00847 0.02225 D33 3.11007 0.00037 0.00000 0.01634 0.01684 3.12691 D34 -0.01546 -0.00036 0.00000 0.00234 0.00238 -0.01307 D35 0.45617 0.00024 0.00000 -0.00796 -0.00904 0.44713 D36 -2.66936 -0.00049 0.00000 -0.02196 -0.02349 -2.69286 D37 0.02069 -0.00013 0.00000 -0.00788 -0.00841 0.01227 D38 -2.08192 -0.00001 0.00000 0.00337 0.00289 -2.07903 D39 2.16648 0.00032 0.00000 0.01072 0.00995 2.17643 D40 -2.12238 -0.00009 0.00000 -0.02648 -0.02647 -2.14886 D41 2.05819 0.00004 0.00000 -0.01523 -0.01516 2.04303 D42 0.02340 0.00036 0.00000 -0.00787 -0.00810 0.01530 D43 2.12768 -0.00011 0.00000 -0.02102 -0.02112 2.10656 D44 0.02507 0.00002 0.00000 -0.00977 -0.00981 0.01526 D45 -2.00972 0.00034 0.00000 -0.00242 -0.00275 -2.01247 D46 -0.02346 0.00033 0.00000 -0.00718 -0.00693 -0.03039 D47 3.11095 0.00013 0.00000 -0.01258 -0.01244 3.09850 D48 0.02412 0.00000 0.00000 0.00302 0.00284 0.02697 D49 -3.10482 -0.00057 0.00000 -0.00793 -0.00853 -3.11335 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.223876 0.001800 NO RMS Displacement 0.067099 0.001200 NO Predicted change in Energy=-1.395682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922552 0.624692 -0.321728 2 1 0 1.404829 1.161463 -1.151305 3 6 0 0.933892 -0.771005 -0.281509 4 1 0 1.427852 -1.347018 -1.077272 5 6 0 0.144930 -1.409312 0.674322 6 1 0 -0.006184 -2.500783 0.628849 7 6 0 0.117785 1.302959 0.592733 8 1 0 -0.059609 2.384966 0.481254 9 6 0 -1.742808 0.624305 -0.304657 10 1 0 -1.555796 1.273804 -1.163476 11 6 0 -1.683080 -0.783268 -0.297552 12 1 0 -1.435464 -1.417223 -1.149945 13 6 0 -0.066068 -0.777613 2.005913 14 1 0 -1.020917 -1.155186 2.463550 15 1 0 0.764915 -1.121574 2.682638 16 6 0 -0.072134 0.750184 1.962134 17 1 0 0.765188 1.141182 2.604428 18 1 0 -1.022711 1.147244 2.411965 19 6 0 -2.734810 1.019284 0.734541 20 6 0 -2.626482 -1.261442 0.745119 21 8 0 -3.195339 2.080030 1.124263 22 8 0 -2.970980 -2.358477 1.154039 23 8 0 -3.229574 -0.147972 1.365155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099505 0.000000 3 C 1.396322 2.170888 0.000000 4 H 2.171132 2.509678 1.099558 0.000000 5 C 2.394574 3.395459 1.394099 2.172062 0.000000 6 H 3.396283 4.309518 2.169015 2.509678 1.102820 7 C 1.394251 2.172135 2.394088 3.395228 2.713633 8 H 2.169789 2.511331 3.395438 4.309205 3.804689 9 C 2.665415 3.303478 3.018634 3.812628 2.942372 10 H 2.696682 2.962780 3.340308 3.972190 3.670025 11 C 2.961799 3.747806 2.617051 3.256329 2.162889 12 H 3.227321 3.836259 2.604924 2.865099 2.413640 13 C 2.891667 3.986423 2.496450 3.473046 1.488858 14 H 3.834425 4.931356 3.391788 4.309373 2.150608 15 H 3.478579 4.507866 2.989585 3.824557 2.121440 16 C 2.494229 3.470457 2.891373 3.985750 2.523688 17 H 2.975553 3.809866 3.466057 4.492792 3.258075 18 H 3.395613 4.311617 3.842236 4.939775 3.304356 19 C 3.827232 4.551180 4.206765 5.119552 3.767573 20 C 4.158282 5.071327 3.737748 4.445904 2.776257 21 O 4.600644 5.213782 5.211060 6.161600 4.851325 22 O 5.122185 6.070608 4.452965 5.035030 3.292406 23 O 4.547828 5.433680 4.520412 5.393958 3.668175 6 7 8 9 10 6 H 0.000000 7 C 3.805932 0.000000 8 H 4.888270 1.102105 0.000000 9 C 3.695060 2.174324 2.559442 0.000000 10 H 4.456594 2.426107 2.485638 1.092883 0.000000 11 C 2.572947 2.896216 3.644161 1.408858 2.235525 12 H 2.526075 3.584536 4.360095 2.230876 2.693749 13 C 2.206627 2.521836 3.510916 3.180497 4.058649 14 H 2.491274 3.292274 4.169687 3.369078 4.397887 15 H 2.591304 3.265706 4.221582 4.273254 5.090789 16 C 3.514368 1.488922 2.205828 2.818748 3.499267 17 H 4.214479 2.119485 2.595218 3.875562 4.427376 18 H 4.185801 2.152808 2.487402 2.858678 3.617178 19 C 4.455047 2.870170 3.014290 1.489970 2.248850 20 C 2.900939 3.759039 4.467075 2.332156 3.349116 21 O 5.603570 3.444293 3.215471 2.504155 2.927773 22 O 3.014314 4.823032 5.606155 3.540225 4.535095 23 O 4.058092 3.729162 4.152799 2.365409 3.349172 11 12 13 14 15 11 C 0.000000 12 H 1.090773 0.000000 13 C 2.814376 3.499112 0.000000 14 H 2.863646 3.646624 1.124158 0.000000 15 H 3.871520 4.429195 1.125521 1.799535 0.000000 16 C 3.170616 4.030057 1.528436 2.186787 2.173305 17 H 4.256644 5.048131 2.175082 2.912614 2.264107 18 H 3.391821 4.408408 2.187491 2.303008 2.901104 19 C 2.328207 3.343075 3.459394 3.264233 4.541633 20 C 1.485201 2.243671 2.894722 2.354175 3.908340 21 O 3.536518 4.527688 4.328484 4.121702 5.325638 22 O 2.499417 2.924400 3.415162 2.639219 4.221783 23 O 2.357932 3.339994 3.288585 2.664417 4.317361 16 17 18 19 20 16 C 0.000000 17 H 1.125402 0.000000 18 H 1.124100 1.798238 0.000000 19 C 2.944357 3.970053 2.400293 0.000000 20 C 3.471665 4.553357 3.339495 2.283322 0.000000 21 O 3.496417 4.331062 2.692319 1.220308 3.410687 22 O 4.326672 5.320732 4.203357 3.411894 1.220401 23 O 3.336539 4.376738 2.764713 1.415963 1.409958 21 22 23 21 O 0.000000 22 O 4.444274 0.000000 23 O 2.241248 2.235570 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314176 -0.717094 -0.656773 2 1 0 -2.932081 -1.265793 -1.382054 3 6 0 -2.316232 0.679125 -0.639909 4 1 0 -2.938081 1.243668 -1.349572 5 6 0 -1.374405 1.330098 0.155519 6 1 0 -1.231543 2.419920 0.065576 7 6 0 -1.365964 -1.383270 0.118495 8 1 0 -1.211985 -2.467836 -0.002509 9 6 0 0.314834 -0.728692 -1.095644 10 1 0 -0.017339 -1.391963 -1.898218 11 6 0 0.259459 0.679056 -1.103339 12 1 0 -0.129267 1.299425 -1.911930 13 6 0 -0.939802 0.720375 1.442398 14 1 0 0.079849 1.101342 1.723300 15 1 0 -1.642257 1.079721 2.245035 16 6 0 -0.943763 -0.807959 1.425266 17 1 0 -1.659532 -1.184018 2.208072 18 1 0 0.069101 -1.201617 1.712914 19 6 0 1.469309 -1.110346 -0.234519 20 6 0 1.368045 1.170701 -0.245933 21 8 0 1.988001 -2.166359 0.089437 22 8 0 1.779160 2.272991 0.078594 23 8 0 2.066503 0.065267 0.281470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213071 0.8843759 0.6759425 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 470.8314981027 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) = -0.499599689817E-01 A.U. after 15 cycles Convg = 0.7591D-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 -0.001085718 0.000728360 -0.000420142 2 1 0.000008755 -0.000050119 -0.000024526 3 6 0.001197698 0.000275923 0.000457010 4 1 -0.000074524 0.000037004 -0.000146326 5 6 0.001229307 0.000718670 -0.000154842 6 1 -0.000796724 0.000296379 0.000099455 7 6 -0.000065681 0.000737309 0.000124231 8 1 0.000011387 0.000143986 0.000136502 9 6 0.000821309 -0.000174006 0.001201685 10 1 0.000208052 -0.000239287 0.000372177 11 6 -0.000757399 -0.001634475 -0.001711401 12 1 -0.000076028 -0.000752234 -0.001636286 13 6 0.000325056 0.004189418 0.000750299 14 1 0.000552593 0.000534074 0.000983834 15 1 0.000264155 -0.000021660 -0.000172418 16 6 -0.000348880 -0.003948039 0.000332766 17 1 0.000423093 -0.000189566 -0.000010489 18 1 0.000143179 -0.000653632 0.000182730 19 6 -0.000294430 -0.003268450 0.000725861 20 6 -0.002841328 0.001712966 0.000593930 21 8 0.000386166 -0.001503730 0.000429245 22 8 -0.000620977 -0.000749146 0.000488167 23 8 0.001390943 0.003810255 -0.002601460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189418 RMS 0.001232915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005337002 RMS 0.001418019 Search for a saddle point. Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.08702 -0.00989 0.00217 0.00487 0.00716 Eigenvalues --- 0.01051 0.01239 0.01273 0.01670 0.01846 Eigenvalues --- 0.02295 0.02496 0.02817 0.02843 0.03168 Eigenvalues --- 0.03456 0.03594 0.03883 0.04173 0.04773 Eigenvalues --- 0.04837 0.05633 0.05772 0.06334 0.06522 Eigenvalues --- 0.06817 0.07709 0.08140 0.08777 0.09491 Eigenvalues --- 0.09927 0.11186 0.11483 0.11754 0.13253 Eigenvalues --- 0.14000 0.15835 0.16638 0.19041 0.20978 Eigenvalues --- 0.22763 0.24763 0.28180 0.29287 0.30016 Eigenvalues --- 0.31378 0.31465 0.33512 0.34940 0.35554 Eigenvalues --- 0.36196 0.36295 0.39121 0.39768 0.40045 Eigenvalues --- 0.43316 0.44334 0.45155 0.50368 0.61115 Eigenvalues --- 0.67945 0.87550 0.940111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48324 0.47959 0.28164 0.23124 0.17780 D26 D36 R16 D35 D30 1 -0.16959 -0.14758 -0.14429 -0.13971 0.13381 RFO step: Lambda0=1.550499018D-06 Lambda=-1.10674260D-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)= 0.08178158 RMS(Int)= 0.00374139 Iteration 2 RMS(Cart)= 0.00744147 RMS(Int)= 0.00072776 Iteration 3 RMS(Cart)= 0.00009493 RMS(Int)= 0.00072734 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00072734 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00000 0.00000 -0.00051 -0.00051 2.07725 R2 2.63867 0.00017 0.00000 -0.00103 -0.00117 2.63750 R3 2.63475 -0.00100 0.00000 0.00302 0.00286 2.63762 R4 2.07786 0.00005 0.00000 -0.00034 -0.00034 2.07752 R5 2.63446 0.00106 0.00000 0.00221 0.00225 2.63671 R6 2.08403 0.00132 0.00000 -0.00118 -0.00184 2.08219 R7 4.08727 0.00342 0.00000 0.02237 0.01981 4.10708 R8 4.56112 0.00101 0.00000 -0.01686 -0.01315 4.54797 R9 2.81353 0.00113 0.00000 0.00243 0.00420 2.81774 R10 4.86217 -0.00272 0.00000 -0.03990 -0.03867 4.82350 R11 2.08268 -0.00080 0.00000 -0.00036 -0.00054 2.08214 R12 4.10888 -0.00344 0.00000 -0.02897 -0.02958 4.07930 R13 2.81365 -0.00058 0.00000 0.00173 0.00162 2.81528 R14 4.83664 0.00171 0.00000 -0.03470 -0.03436 4.80229 R15 2.06525 -0.00040 0.00000 -0.00022 -0.00022 2.06503 R16 2.66236 0.00032 0.00000 0.00597 0.00599 2.66834 R17 5.32666 -0.00020 0.00000 0.05819 0.05788 5.38454 R18 5.40212 0.00500 0.00000 0.14881 0.14834 5.55046 R19 2.81563 -0.00157 0.00000 -0.00762 -0.00752 2.80811 R20 2.06126 0.00125 0.00000 0.00233 0.00074 2.06200 R21 5.31840 0.00089 0.00000 0.04910 0.04587 5.36427 R22 5.41151 -0.00534 0.00000 0.07516 0.07519 5.48670 R23 2.80662 0.00254 0.00000 0.01449 0.01457 2.82120 R24 2.12435 0.00261 0.00000 -0.00172 -0.00175 2.12260 R25 2.12693 0.00010 0.00000 0.00136 0.00136 2.12829 R26 2.88832 -0.00423 0.00000 -0.01388 -0.01364 2.87468 R27 4.44875 0.00438 0.00000 0.12290 0.12274 4.57148 R28 4.98740 0.00047 0.00000 0.01579 0.01582 5.00322 R29 2.12670 0.00024 0.00000 0.00180 0.00180 2.12851 R30 2.12424 -0.00226 0.00000 -0.00218 -0.00153 2.12271 R31 4.53590 -0.00271 0.00000 0.07980 0.08187 4.61776 R32 2.30605 -0.00132 0.00000 0.00109 0.00109 2.30714 R33 2.67578 -0.00513 0.00000 -0.01931 -0.01946 2.65632 R34 2.30622 0.00080 0.00000 0.00255 0.00254 2.30876 R35 2.66443 -0.00101 0.00000 0.00151 0.00146 2.66589 A1 2.10150 0.00034 0.00000 0.00356 0.00369 2.10519 A2 2.10662 0.00046 0.00000 0.00303 0.00318 2.10980 A3 2.06241 -0.00077 0.00000 -0.00683 -0.00716 2.05525 A4 2.10183 -0.00006 0.00000 0.00222 0.00223 2.10407 A5 2.06327 0.00004 0.00000 -0.00382 -0.00394 2.05933 A6 2.10665 0.00001 0.00000 0.00097 0.00105 2.10770 A7 2.09720 0.00047 0.00000 0.00615 0.00604 2.10324 A8 2.09340 -0.00002 0.00000 -0.00789 -0.00806 2.08535 A9 2.02348 -0.00073 0.00000 -0.00607 -0.00595 2.01753 A10 2.09921 0.00016 0.00000 0.00391 0.00388 2.10309 A11 2.09007 -0.00019 0.00000 -0.00682 -0.00655 2.08351 A12 2.02304 0.00031 0.00000 0.00174 0.00159 2.02464 A13 2.20243 -0.00056 0.00000 -0.00298 -0.00311 2.19932 A14 2.09957 -0.00057 0.00000 0.00244 0.00280 2.10237 A15 1.86456 0.00079 0.00000 0.00735 0.00740 1.87196 A16 2.19734 0.00144 0.00000 0.01948 0.02016 2.21750 A17 1.87368 -0.00256 0.00000 -0.01376 -0.01399 1.85969 A18 2.10098 0.00160 0.00000 0.00339 0.00341 2.10439 A19 1.91980 0.00112 0.00000 0.00889 0.00895 1.92875 A20 1.87911 0.00041 0.00000 -0.00602 -0.00533 1.87378 A21 1.98128 -0.00129 0.00000 -0.00740 -0.00863 1.97265 A22 1.85428 -0.00047 0.00000 -0.00520 -0.00536 1.84892 A23 1.92199 0.00020 0.00000 0.01095 0.01103 1.93302 A24 1.90247 0.00007 0.00000 -0.00168 -0.00112 1.90135 A25 1.97898 0.00226 0.00000 0.00325 0.00352 1.98250 A26 1.87656 -0.00086 0.00000 -0.00812 -0.00829 1.86826 A27 1.92279 -0.00100 0.00000 0.00806 0.00743 1.93022 A28 1.90497 -0.00028 0.00000 -0.00894 -0.00901 1.89596 A29 1.92301 -0.00123 0.00000 0.00435 0.00436 1.92737 A30 1.85257 0.00105 0.00000 0.00067 0.00114 1.85371 A31 2.35242 0.00041 0.00000 0.00143 0.00145 2.35387 A32 1.90152 0.00103 0.00000 0.00248 0.00242 1.90395 A33 2.02914 -0.00143 0.00000 -0.00384 -0.00381 2.02533 A34 2.35174 0.00038 0.00000 0.00620 0.00612 2.35787 A35 1.90304 0.00017 0.00000 0.00022 0.00036 1.90341 A36 2.02840 -0.00056 0.00000 -0.00643 -0.00650 2.02190 A37 1.88147 0.00055 0.00000 0.00347 0.00338 1.88485 D1 0.00334 0.00000 0.00000 -0.00670 -0.00671 -0.00338 D2 -2.97754 0.00008 0.00000 -0.00239 -0.00226 -2.97980 D3 2.97590 0.00027 0.00000 -0.00801 -0.00835 2.96755 D4 -0.00497 0.00036 0.00000 -0.00371 -0.00390 -0.00887 D5 0.02099 0.00042 0.00000 0.01920 0.01935 0.04035 D6 -2.70910 -0.00042 0.00000 0.02205 0.02198 -2.68712 D7 -2.95106 0.00016 0.00000 0.02047 0.02095 -2.93011 D8 0.60203 -0.00068 0.00000 0.02332 0.02358 0.62561 D9 2.96049 0.00063 0.00000 -0.00867 -0.00909 2.95140 D10 -0.58759 -0.00030 0.00000 -0.03199 -0.03222 -0.61981 D11 -0.01992 0.00073 0.00000 -0.00447 -0.00474 -0.02466 D12 2.71518 -0.00021 0.00000 -0.02779 -0.02787 2.68731 D13 2.71978 0.00012 0.00000 0.05996 0.05978 2.77956 D14 -1.55004 0.00037 0.00000 0.05513 0.05513 -1.49491 D15 0.55745 -0.00006 0.00000 0.04416 0.04474 0.60219 D16 -0.81178 -0.00051 0.00000 0.04038 0.04050 -0.77128 D17 1.20160 -0.00026 0.00000 0.03555 0.03584 1.23744 D18 -2.97410 -0.00069 0.00000 0.02458 0.02545 -2.94864 D19 -0.57950 -0.00024 0.00000 -0.01060 -0.01037 -0.58988 D20 1.52792 0.00022 0.00000 -0.02540 -0.02517 1.50275 D21 -2.74377 0.00048 0.00000 -0.02491 -0.02458 -2.76835 D22 2.95625 -0.00102 0.00000 -0.00848 -0.00850 2.94775 D23 -1.21952 -0.00056 0.00000 -0.02329 -0.02329 -1.24280 D24 0.79198 -0.00031 0.00000 -0.02279 -0.02270 0.76928 D25 0.00672 0.00030 0.00000 -0.01619 -0.01512 -0.00839 D26 -2.64044 -0.00097 0.00000 -0.03418 -0.03452 -2.67495 D27 2.64167 -0.00048 0.00000 -0.00128 0.00070 2.64237 D28 -0.00549 -0.00175 0.00000 -0.01927 -0.01870 -0.02419 D29 -0.43247 -0.00054 0.00000 0.02435 0.02483 -0.40764 D30 2.69308 0.00061 0.00000 0.03037 0.03063 2.72371 D31 -3.10329 0.00021 0.00000 0.01251 0.01224 -3.09106 D32 0.02225 0.00137 0.00000 0.01853 0.01803 0.04029 D33 3.12691 0.00080 0.00000 0.00931 0.00972 3.13663 D34 -0.01307 0.00162 0.00000 0.01415 0.01380 0.00073 D35 0.44713 -0.00042 0.00000 -0.01333 -0.01429 0.43284 D36 -2.69286 0.00040 0.00000 -0.00848 -0.01021 -2.70306 D37 0.01227 0.00010 0.00000 -0.02173 -0.02236 -0.01009 D38 -2.07903 -0.00008 0.00000 -0.00731 -0.00790 -2.08693 D39 2.17643 -0.00049 0.00000 -0.00540 -0.00651 2.16992 D40 -2.14886 -0.00058 0.00000 -0.03642 -0.03628 -2.18514 D41 2.04303 -0.00076 0.00000 -0.02199 -0.02182 2.02121 D42 0.01530 -0.00118 0.00000 -0.02008 -0.02043 -0.00513 D43 2.10656 -0.00016 0.00000 -0.03536 -0.03539 2.07117 D44 0.01526 -0.00034 0.00000 -0.02093 -0.02092 -0.00567 D45 -2.01247 -0.00076 0.00000 -0.01902 -0.01953 -2.03201 D46 -0.03039 -0.00036 0.00000 -0.00970 -0.00926 -0.03965 D47 3.09850 0.00057 0.00000 -0.00489 -0.00464 3.09386 D48 0.02697 -0.00074 0.00000 -0.00233 -0.00248 0.02449 D49 -3.11335 -0.00009 0.00000 0.00149 0.00071 -3.11264 Item Value Threshold Converged? Maximum Force 0.005337 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.267194 0.001800 NO RMS Displacement 0.087320 0.001200 NO Predicted change in Energy=-1.793411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899417 0.677630 -0.295612 2 1 0 1.373605 1.254053 -1.102582 3 6 0 0.949457 -0.717176 -0.294208 4 1 0 1.461420 -1.258853 -1.102361 5 6 0 0.168527 -1.399528 0.639266 6 1 0 0.034848 -2.490768 0.565817 7 6 0 0.061430 1.298962 0.631690 8 1 0 -0.168226 2.373175 0.546067 9 6 0 -1.715512 0.568715 -0.352730 10 1 0 -1.480893 1.168324 -1.235658 11 6 0 -1.718356 -0.841623 -0.283757 12 1 0 -1.496874 -1.539900 -1.092454 13 6 0 -0.028926 -0.816305 1.997275 14 1 0 -0.942587 -1.252377 2.483808 15 1 0 0.843481 -1.139613 2.631941 16 6 0 -0.096446 0.703386 1.988087 17 1 0 0.741820 1.104670 2.624453 18 1 0 -1.049674 1.056418 2.466103 19 6 0 -2.690173 1.061281 0.655028 20 6 0 -2.677544 -1.212592 0.798430 21 8 0 -3.108950 2.160238 0.982870 22 8 0 -3.073827 -2.262713 1.280987 23 8 0 -3.226031 -0.036161 1.350997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099235 0.000000 3 C 1.395705 2.172352 0.000000 4 H 2.171787 2.514440 1.099378 0.000000 5 C 2.392234 3.395252 1.395288 2.173621 0.000000 6 H 3.395333 4.312715 2.172966 2.517051 1.101848 7 C 1.395767 2.175205 2.389706 3.392539 2.700624 8 H 2.173283 2.519468 3.391983 4.308676 3.788849 9 C 2.617819 3.251862 2.959561 3.740968 2.899593 10 H 2.605829 2.858883 3.216837 3.816564 3.581870 11 C 3.026715 3.823945 2.670734 3.309859 2.173374 12 H 3.360745 4.005737 2.701593 2.971631 2.406682 13 C 2.889808 3.982786 2.493582 3.467668 1.491082 14 H 3.852672 4.950669 3.403475 4.317395 2.158371 15 H 3.446167 4.467362 2.958383 3.786962 2.119875 16 C 2.491523 3.466484 2.884576 3.978466 2.512324 17 H 2.955331 3.783154 3.446856 4.471377 3.246635 18 H 3.401398 4.318200 3.842067 4.939637 3.294392 19 C 3.733103 4.431776 4.160633 5.070223 3.772002 20 C 4.191004 5.109793 3.820266 4.554797 2.856641 21 O 4.460902 5.026289 5.136255 6.076731 4.850964 22 O 5.188251 6.150503 4.588762 5.220780 3.416102 23 O 4.498905 5.370415 4.539294 5.430115 3.726709 6 7 8 9 10 6 H 0.000000 7 C 3.790395 0.000000 8 H 4.868220 1.101820 0.000000 9 C 3.642516 2.158672 2.541261 0.000000 10 H 4.351062 2.425451 2.519783 1.092767 0.000000 11 C 2.552484 2.930492 3.664210 1.412026 2.236603 12 H 2.449527 3.668803 4.445471 2.245273 2.712055 13 C 2.203852 2.519393 3.506878 3.207082 4.061874 14 H 2.483481 3.308734 4.183193 3.458285 4.470347 15 H 2.597763 3.249500 4.208812 4.286617 5.068295 16 C 3.498958 1.489781 2.207435 2.849375 3.539124 17 H 4.202970 2.114660 2.599419 3.897351 4.454769 18 H 4.167709 2.158344 2.489445 2.937178 3.728473 19 C 4.477806 2.761947 2.844847 1.485989 2.246890 20 C 3.007476 3.719903 4.383844 2.328890 3.352350 21 O 5.629321 3.304003 2.980604 2.501688 2.925121 22 O 3.198020 4.789253 5.520334 3.539920 4.543452 23 O 4.156313 3.620408 3.975297 2.355893 3.344709 11 12 13 14 15 11 C 0.000000 12 H 1.091162 0.000000 13 C 2.838647 3.496410 0.000000 14 H 2.903438 3.630365 1.123232 0.000000 15 H 3.892698 4.416855 1.126243 1.795744 0.000000 16 C 3.190442 4.059958 1.521218 2.187853 2.166715 17 H 4.277640 5.081427 2.162763 2.900461 2.246596 18 H 3.407554 4.427661 2.183763 2.311345 2.904150 19 C 2.333836 3.353178 3.522668 3.428047 4.608560 20 C 1.492913 2.253121 2.934186 2.419123 3.970479 21 O 3.542494 4.538367 4.401747 4.311831 5.406493 22 O 2.511020 2.939806 3.446243 2.647592 4.293219 23 O 2.365222 3.349876 3.353771 2.824280 4.406739 16 17 18 19 20 16 C 0.000000 17 H 1.126357 0.000000 18 H 1.123288 1.799126 0.000000 19 C 2.938121 3.957157 2.443615 0.000000 20 C 3.427582 4.516205 3.252614 2.278425 0.000000 21 O 3.494004 4.317111 2.767493 1.220885 3.405306 22 O 4.261752 5.263395 4.064275 3.404108 1.221743 23 O 3.278280 4.320536 2.678380 1.405666 1.410730 21 22 23 21 O 0.000000 22 O 4.433125 0.000000 23 O 2.230110 2.232846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282789 0.787296 -0.606482 2 1 0 2.882110 1.413794 -1.282227 3 6 0 2.333057 -0.604626 -0.696022 4 1 0 2.970746 -1.093727 -1.446198 5 6 0 1.410519 -1.342348 0.046621 6 1 0 1.291539 -2.424227 -0.124994 7 6 0 1.303913 1.351013 0.213390 8 1 0 1.090482 2.431010 0.167967 9 6 0 -0.287495 0.710962 -1.097190 10 1 0 0.087889 1.368514 -1.885132 11 6 0 -0.300437 -0.700624 -1.129974 12 1 0 0.050899 -1.342749 -1.939217 13 6 0 0.993137 -0.853817 1.392152 14 1 0 0.012557 -1.313064 1.690825 15 1 0 1.750252 -1.230312 2.136095 16 6 0 0.926796 0.663409 1.480052 17 1 0 1.649363 1.009925 2.271571 18 1 0 -0.092066 0.992299 1.819945 19 6 0 -1.414258 1.142069 -0.229599 20 6 0 -1.423409 -1.136264 -0.247964 21 8 0 -1.881910 2.219760 0.102732 22 8 0 -1.892429 -2.213327 0.087611 23 8 0 -2.055842 0.004330 0.289839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206064 0.8839319 0.6782030 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 470.8429119797 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) = -0.499301841310E-01 A.U. after 19 cycles Convg = 0.7937D-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 0.000097331 -0.001076931 -0.000637739 2 1 -0.000121321 -0.000013463 -0.000146295 3 6 -0.000225820 -0.000262722 -0.000426204 4 1 -0.000078075 0.000083972 -0.000062337 5 6 -0.000532091 -0.001911817 0.001891484 6 1 0.000182214 -0.000321891 -0.000312718 7 6 -0.000197212 0.000320687 -0.000364845 8 1 0.000289790 0.000601904 0.000336118 9 6 0.000260479 -0.000399778 -0.001242192 10 1 -0.000592414 -0.000426584 -0.000480045 11 6 0.001823439 0.001924604 0.006195930 12 1 -0.000762151 0.000612051 -0.001004540 13 6 0.000406384 -0.000406198 -0.001593596 14 1 -0.000680885 0.000732175 -0.000413367 15 1 0.000266639 -0.000293689 -0.000132243 16 6 0.000359199 0.000586885 0.001147569 17 1 -0.000016792 0.000716188 0.000284865 18 1 -0.000669229 -0.000384270 -0.000621143 19 6 -0.001084572 0.001583278 -0.000605113 20 6 0.000349932 -0.001589893 -0.001201869 21 8 0.000625102 0.000685349 0.000189421 22 8 0.001483105 0.002377781 -0.001572990 23 8 -0.001183050 -0.003137636 0.000771851 ------------------------------------------------------------------- Cartesian Forces: Max 0.006195930 RMS 0.001199167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004514307 RMS 0.001286674 Search for a saddle point. Step number 17 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.08721 -0.00832 0.00213 0.00502 0.00750 Eigenvalues --- 0.01044 0.01241 0.01271 0.01677 0.01872 Eigenvalues --- 0.02293 0.02494 0.02826 0.02847 0.03169 Eigenvalues --- 0.03468 0.03606 0.03887 0.04172 0.04770 Eigenvalues --- 0.04833 0.05631 0.05764 0.06343 0.06520 Eigenvalues --- 0.06863 0.07712 0.08157 0.08865 0.09574 Eigenvalues --- 0.09876 0.11273 0.11484 0.11858 0.13339 Eigenvalues --- 0.14016 0.15847 0.17042 0.19717 0.21569 Eigenvalues --- 0.22961 0.24853 0.28379 0.29267 0.30081 Eigenvalues --- 0.31213 0.31484 0.33470 0.34953 0.35568 Eigenvalues --- 0.36199 0.36443 0.39100 0.39839 0.40105 Eigenvalues --- 0.43667 0.44439 0.45095 0.50362 0.61258 Eigenvalues --- 0.67916 0.87457 0.940301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48509 0.47636 0.28607 0.23929 0.17753 D26 R22 D36 R16 D35 1 -0.16410 -0.14904 -0.14538 -0.14384 -0.13876 RFO step: Lambda0=1.709075544D-05 Lambda=-8.40868745D-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)= 0.05415577 RMS(Int)= 0.00163169 Iteration 2 RMS(Cart)= 0.00251863 RMS(Int)= 0.00036832 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00036831 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07725 0.00005 0.00000 0.00015 0.00015 2.07740 R2 2.63750 0.00054 0.00000 0.00157 0.00151 2.63901 R3 2.63762 0.00182 0.00000 -0.00053 -0.00063 2.63699 R4 2.07752 -0.00003 0.00000 -0.00043 -0.00043 2.07710 R5 2.63671 -0.00025 0.00000 0.00222 0.00227 2.63898 R6 2.08219 -0.00067 0.00000 -0.00085 -0.00116 2.08103 R7 4.10708 -0.00314 0.00000 -0.03095 -0.03217 4.07491 R8 4.54797 -0.00092 0.00000 -0.02345 -0.02156 4.52641 R9 2.81774 -0.00177 0.00000 -0.00079 0.00020 2.81794 R10 4.82350 0.00184 0.00000 -0.04555 -0.04497 4.77853 R11 2.08214 0.00124 0.00000 0.00078 0.00078 2.08292 R12 4.07930 0.00257 0.00000 0.04890 0.04864 4.12794 R13 2.81528 0.00127 0.00000 0.00324 0.00317 2.81845 R14 4.80229 -0.00138 0.00000 -0.00192 -0.00191 4.80037 R15 2.06503 0.00003 0.00000 -0.00192 -0.00192 2.06311 R16 2.66834 -0.00168 0.00000 -0.00791 -0.00791 2.66043 R17 5.38454 0.00013 0.00000 0.05652 0.05642 5.44096 R18 5.55046 -0.00451 0.00000 0.06583 0.06581 5.61627 R19 2.80811 0.00156 0.00000 0.00740 0.00743 2.81554 R20 2.06200 0.00059 0.00000 0.00513 0.00431 2.06631 R21 5.36427 -0.00026 0.00000 0.04928 0.04773 5.41199 R22 5.48670 0.00450 0.00000 0.15768 0.15735 5.64406 R23 2.82120 -0.00370 0.00000 -0.01317 -0.01311 2.80808 R24 2.12260 -0.00149 0.00000 0.00054 0.00065 2.12325 R25 2.12829 0.00022 0.00000 0.00175 0.00175 2.13004 R26 2.87468 0.00114 0.00000 0.00854 0.00868 2.88337 R27 4.57148 -0.00312 0.00000 0.10420 0.10421 4.67569 R28 5.00322 0.00066 0.00000 0.07403 0.07405 5.07727 R29 2.12851 0.00040 0.00000 0.00171 0.00171 2.13021 R30 2.12271 0.00196 0.00000 -0.00260 -0.00236 2.12035 R31 4.61776 0.00224 0.00000 0.11340 0.11435 4.73211 R32 2.30714 0.00045 0.00000 -0.00048 -0.00048 2.30666 R33 2.65632 0.00281 0.00000 0.00949 0.00940 2.66572 R34 2.30876 -0.00342 0.00000 -0.00449 -0.00450 2.30426 R35 2.66589 -0.00068 0.00000 -0.00292 -0.00296 2.66294 A1 2.10519 -0.00039 0.00000 -0.00154 -0.00147 2.10372 A2 2.10980 -0.00040 0.00000 -0.00105 -0.00097 2.10883 A3 2.05525 0.00081 0.00000 0.00279 0.00262 2.05787 A4 2.10407 0.00011 0.00000 0.00024 0.00021 2.10428 A5 2.05933 -0.00040 0.00000 -0.00361 -0.00363 2.05570 A6 2.10770 0.00027 0.00000 0.00217 0.00218 2.10988 A7 2.10324 -0.00002 0.00000 0.00189 0.00184 2.10508 A8 2.08535 -0.00041 0.00000 -0.01118 -0.01119 2.07416 A9 2.01753 0.00085 0.00000 0.00779 0.00788 2.02540 A10 2.10309 0.00042 0.00000 0.00605 0.00605 2.10914 A11 2.08351 -0.00023 0.00000 -0.00369 -0.00359 2.07993 A12 2.02464 -0.00037 0.00000 0.00013 0.00004 2.02468 A13 2.19932 0.00053 0.00000 0.01016 0.01002 2.20933 A14 2.10237 0.00093 0.00000 0.00734 0.00734 2.10971 A15 1.87196 -0.00127 0.00000 -0.00685 -0.00678 1.86517 A16 2.21750 -0.00213 0.00000 -0.01377 -0.01336 2.20415 A17 1.85969 0.00232 0.00000 0.01079 0.01070 1.87039 A18 2.10439 -0.00101 0.00000 0.00509 0.00511 2.10950 A19 1.92875 -0.00137 0.00000 0.01196 0.01209 1.94084 A20 1.87378 -0.00119 0.00000 -0.01328 -0.01288 1.86091 A21 1.97265 0.00262 0.00000 0.00360 0.00281 1.97546 A22 1.84892 0.00110 0.00000 0.00145 0.00132 1.85024 A23 1.93302 -0.00110 0.00000 0.00180 0.00179 1.93481 A24 1.90135 -0.00015 0.00000 -0.00653 -0.00624 1.89511 A25 1.98250 -0.00213 0.00000 -0.00721 -0.00686 1.97564 A26 1.86826 0.00078 0.00000 -0.00517 -0.00536 1.86291 A27 1.93022 0.00099 0.00000 0.01057 0.01021 1.94044 A28 1.89596 0.00057 0.00000 0.00082 0.00070 1.89666 A29 1.92737 0.00059 0.00000 0.00868 0.00863 1.93600 A30 1.85371 -0.00073 0.00000 -0.00856 -0.00825 1.84546 A31 2.35387 -0.00030 0.00000 -0.00196 -0.00196 2.35191 A32 1.90395 -0.00062 0.00000 -0.00134 -0.00135 1.90260 A33 2.02533 0.00092 0.00000 0.00327 0.00327 2.02861 A34 2.35787 -0.00095 0.00000 -0.00517 -0.00524 2.35263 A35 1.90341 0.00042 0.00000 0.00020 0.00029 1.90369 A36 2.02190 0.00053 0.00000 0.00502 0.00495 2.02685 A37 1.88485 -0.00080 0.00000 -0.00273 -0.00277 1.88208 D1 -0.00338 -0.00013 0.00000 -0.00345 -0.00346 -0.00684 D2 -2.97980 -0.00001 0.00000 0.00452 0.00455 -2.97525 D3 2.96755 0.00001 0.00000 -0.00224 -0.00239 2.96516 D4 -0.00887 0.00013 0.00000 0.00573 0.00562 -0.00325 D5 0.04035 -0.00048 0.00000 0.01833 0.01837 0.05872 D6 -2.68712 0.00007 0.00000 0.01150 0.01147 -2.67565 D7 -2.93011 -0.00062 0.00000 0.01717 0.01735 -2.91277 D8 0.62561 -0.00007 0.00000 0.01033 0.01044 0.63605 D9 2.95140 -0.00073 0.00000 -0.02135 -0.02156 2.92984 D10 -0.61981 0.00057 0.00000 -0.02348 -0.02355 -0.64336 D11 -0.02466 -0.00060 0.00000 -0.01317 -0.01332 -0.03798 D12 2.68731 0.00070 0.00000 -0.01530 -0.01532 2.67200 D13 2.77956 -0.00079 0.00000 0.04206 0.04206 2.82162 D14 -1.49491 -0.00085 0.00000 0.04257 0.04261 -1.45230 D15 0.60219 -0.00024 0.00000 0.02769 0.02797 0.63016 D16 -0.77128 0.00026 0.00000 0.03891 0.03899 -0.73229 D17 1.23744 0.00020 0.00000 0.03942 0.03953 1.27697 D18 -2.94864 0.00081 0.00000 0.02454 0.02489 -2.92375 D19 -0.58988 0.00035 0.00000 -0.00347 -0.00337 -0.59325 D20 1.50275 0.00030 0.00000 -0.01032 -0.01019 1.49256 D21 -2.76835 0.00039 0.00000 -0.01791 -0.01776 -2.78611 D22 2.94775 0.00069 0.00000 -0.01144 -0.01140 2.93636 D23 -1.24280 0.00064 0.00000 -0.01829 -0.01822 -1.26103 D24 0.76928 0.00074 0.00000 -0.02588 -0.02579 0.74349 D25 -0.00839 -0.00067 0.00000 -0.01256 -0.01212 -0.02052 D26 -2.67495 0.00117 0.00000 -0.01997 -0.02020 -2.69515 D27 2.64237 -0.00007 0.00000 0.01079 0.01168 2.65405 D28 -0.02419 0.00176 0.00000 0.00339 0.00360 -0.02059 D29 -0.40764 -0.00031 0.00000 0.02334 0.02353 -0.38411 D30 2.72371 -0.00102 0.00000 0.02018 0.02025 2.74395 D31 -3.09106 -0.00078 0.00000 0.00027 0.00015 -3.09090 D32 0.04029 -0.00149 0.00000 -0.00289 -0.00313 0.03716 D33 3.13663 -0.00054 0.00000 0.00773 0.00801 -3.13855 D34 0.00073 -0.00154 0.00000 -0.00300 -0.00310 -0.00237 D35 0.43284 0.00160 0.00000 0.00726 0.00665 0.43950 D36 -2.70306 0.00060 0.00000 -0.00347 -0.00446 -2.70752 D37 -0.01009 0.00022 0.00000 -0.01382 -0.01416 -0.02425 D38 -2.08693 0.00018 0.00000 -0.00336 -0.00365 -2.09058 D39 2.16992 0.00039 0.00000 0.00163 0.00107 2.17099 D40 -2.18514 0.00090 0.00000 -0.03375 -0.03380 -2.21894 D41 2.02121 0.00086 0.00000 -0.02329 -0.02329 1.99792 D42 -0.00513 0.00108 0.00000 -0.01830 -0.01857 -0.02370 D43 2.07117 0.00028 0.00000 -0.03267 -0.03273 2.03844 D44 -0.00567 0.00024 0.00000 -0.02221 -0.02222 -0.02789 D45 -2.03201 0.00046 0.00000 -0.01722 -0.01750 -2.04951 D46 -0.03965 0.00049 0.00000 0.00087 0.00108 -0.03857 D47 3.09386 -0.00007 0.00000 -0.00165 -0.00155 3.09231 D48 0.02449 0.00064 0.00000 0.00131 0.00123 0.02572 D49 -3.11264 -0.00014 0.00000 -0.00707 -0.00751 -3.12016 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.169155 0.001800 NO RMS Displacement 0.055666 0.001200 NO Predicted change in Energy=-9.042216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909258 0.641095 -0.295034 2 1 0 1.398942 1.194648 -1.108841 3 6 0 0.928053 -0.755137 -0.275036 4 1 0 1.427019 -1.318952 -1.075835 5 6 0 0.122934 -1.403584 0.663832 6 1 0 -0.054665 -2.488314 0.596453 7 6 0 0.085127 1.296369 0.620749 8 1 0 -0.135393 2.371070 0.514437 9 6 0 -1.745291 0.607586 -0.352291 10 1 0 -1.514672 1.241424 -1.210769 11 6 0 -1.702371 -0.799026 -0.312190 12 1 0 -1.448205 -1.462679 -1.143202 13 6 0 -0.035665 -0.796897 2.016764 14 1 0 -0.936448 -1.211598 2.545003 15 1 0 0.857302 -1.122312 2.622753 16 6 0 -0.075683 0.728161 1.990321 17 1 0 0.780943 1.122389 2.607973 18 1 0 -1.007870 1.113148 2.482035 19 6 0 -2.737096 1.039203 0.672352 20 6 0 -2.642029 -1.236281 0.752689 21 8 0 -3.193961 2.114120 1.026996 22 8 0 -2.986735 -2.315163 1.204393 23 8 0 -3.233510 -0.100027 1.339906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099315 0.000000 3 C 1.396501 2.172240 0.000000 4 H 2.172444 2.513973 1.099152 0.000000 5 C 2.391326 3.394315 1.396487 2.175832 0.000000 6 H 3.393685 4.311056 2.174657 2.521774 1.101236 7 C 1.395433 2.174382 2.391993 3.393962 2.700561 8 H 2.177005 2.524516 3.395196 4.311190 3.786432 9 C 2.655378 3.286824 3.001625 3.781352 2.927042 10 H 2.659775 2.915772 3.290708 3.902215 3.632072 11 C 2.982423 3.771940 2.631053 3.262906 2.156350 12 H 3.271527 3.894716 2.626963 2.879603 2.395275 13 C 2.881858 3.974135 2.486533 3.460658 1.491190 14 H 3.860688 4.959298 3.411355 4.325271 2.167476 15 H 3.409660 4.425660 2.921815 3.747372 2.110872 16 C 2.490088 3.463659 2.887820 3.981219 2.518603 17 H 2.945429 3.768534 3.443615 4.466319 3.254719 18 H 3.407393 4.323630 3.852237 4.949974 3.304318 19 C 3.793445 4.505954 4.189335 5.094793 3.761257 20 C 4.151374 5.069926 3.746093 4.461781 2.771445 21 O 4.555653 5.148008 5.188345 6.128731 4.848497 22 O 5.115320 6.074865 4.466314 5.066863 3.285304 23 O 4.514955 5.397421 4.511742 5.389074 3.663612 6 7 8 9 10 6 H 0.000000 7 C 3.787341 0.000000 8 H 4.860746 1.102231 0.000000 9 C 3.652797 2.184413 2.540249 0.000000 10 H 4.394157 2.432454 2.480896 1.091750 0.000000 11 C 2.528687 2.907956 3.631562 1.407838 2.237434 12 H 2.453626 3.615934 4.378228 2.236023 2.705764 13 C 2.208740 2.518970 3.507556 3.241576 4.093798 14 H 2.490861 3.322088 4.195283 3.515391 4.522995 15 H 2.608359 3.233310 4.199305 4.314734 5.090128 16 C 3.505570 1.491459 2.209287 2.879230 3.546986 17 H 4.216826 2.112697 2.604183 3.925563 4.457219 18 H 4.175469 2.166241 2.492996 2.972001 3.729626 19 C 4.432220 2.834386 2.927058 1.489921 2.254186 20 C 2.878619 3.724125 4.399201 2.329156 3.356355 21 O 5.587749 3.403847 3.111845 2.504141 2.930734 22 O 2.999434 4.777043 5.528741 3.536511 4.544148 23 O 4.044958 3.671575 4.047969 2.362000 3.355568 11 12 13 14 15 11 C 0.000000 12 H 1.093442 0.000000 13 C 2.863903 3.524758 0.000000 14 H 2.986706 3.731996 1.123576 0.000000 15 H 3.907727 4.428728 1.127168 1.797653 0.000000 16 C 3.206240 4.062335 1.525812 2.193457 2.166722 17 H 4.287894 5.071784 2.167956 2.898429 2.246048 18 H 3.456362 4.468907 2.193156 2.326695 2.914781 19 C 2.327889 3.349163 3.532201 3.437334 4.625572 20 C 1.485974 2.251860 2.929860 2.474270 3.969314 21 O 3.536196 4.533312 4.407777 4.296640 5.425281 22 O 2.499657 2.933429 3.416708 2.686777 4.267466 23 O 2.358476 3.348128 3.342152 2.822117 4.407438 16 17 18 19 20 16 C 0.000000 17 H 1.127260 0.000000 18 H 1.122039 1.793264 0.000000 19 C 2.986120 4.016236 2.504126 0.000000 20 C 3.460766 4.552158 3.343790 2.278886 0.000000 21 O 3.545777 4.391227 2.810352 1.220632 3.406620 22 O 4.284126 5.289820 4.159518 3.405460 1.219363 23 O 3.328785 4.383848 2.780239 1.410639 1.409165 21 22 23 21 O 0.000000 22 O 4.437675 0.000000 23 O 2.236498 2.232955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273691 -0.790033 -0.644802 2 1 0 -2.870785 -1.390570 -1.345750 3 6 0 -2.313921 0.605055 -0.693055 4 1 0 -2.937969 1.120868 -1.436450 5 6 0 -1.387851 1.310042 0.078673 6 1 0 -1.241659 2.391382 -0.069822 7 6 0 -1.309280 -1.387917 0.167404 8 1 0 -1.088386 -2.464526 0.083535 9 6 0 0.340764 -0.733632 -1.105752 10 1 0 -0.005602 -1.414164 -1.886025 11 6 0 0.279542 0.672647 -1.131028 12 1 0 -0.108877 1.288952 -1.946450 13 6 0 -1.016087 0.777259 1.420902 14 1 0 -0.053339 1.228079 1.784636 15 1 0 -1.812921 1.125485 2.138050 16 6 0 -0.953578 -0.746602 1.466110 17 1 0 -1.700016 -1.116008 2.225771 18 1 0 0.048824 -1.095936 1.829601 19 6 0 1.483386 -1.100792 -0.222875 20 6 0 1.361346 1.174720 -0.244607 21 8 0 2.007485 -2.150951 0.112431 22 8 0 1.751187 2.279279 0.094241 23 8 0 2.054698 0.076916 0.302965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2160520 0.8829975 0.6790150 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 470.5713434892 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) = -0.496070755497E-01 A.U. after 19 cycles Convg = 0.7754D-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 -0.001003122 0.000641791 -0.000166330 2 1 -0.000326505 -0.000088688 -0.000232445 3 6 -0.000696575 0.000275649 -0.000023095 4 1 -0.000105283 0.000033807 -0.000145902 5 6 0.002217736 0.000079109 0.001375676 6 1 0.000364791 -0.000834805 0.000390037 7 6 -0.000450372 0.000942375 0.001031932 8 1 0.001158986 0.000044633 0.000320374 9 6 0.001010679 0.000560343 0.003552577 10 1 -0.000672962 -0.000237753 -0.000221514 11 6 0.001907962 -0.001757026 -0.000704356 12 1 -0.001548951 0.000630265 -0.000424065 13 6 0.000377511 0.002024025 -0.000294883 14 1 -0.000723194 0.001108195 -0.001936807 15 1 -0.000322767 -0.000247832 0.000378521 16 6 0.001045230 -0.001582643 -0.001184907 17 1 -0.000065694 0.000042833 0.000079409 18 1 -0.001788865 -0.001051367 -0.001848036 19 6 0.001222529 0.000008989 -0.000636544 20 6 -0.000937608 0.001715783 -0.000177563 21 8 0.000713938 -0.000786422 0.000421010 22 8 -0.001089964 -0.002824598 0.001128998 23 8 -0.000287499 0.001303337 -0.000682086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552577 RMS 0.001083113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004105103 RMS 0.000882765 Search for a saddle point. Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.08708 -0.00150 0.00217 0.00512 0.00773 Eigenvalues --- 0.01039 0.01241 0.01288 0.01681 0.01891 Eigenvalues --- 0.02293 0.02494 0.02826 0.02861 0.03171 Eigenvalues --- 0.03467 0.03613 0.03892 0.04173 0.04754 Eigenvalues --- 0.04831 0.05613 0.05768 0.06343 0.06506 Eigenvalues --- 0.06797 0.07625 0.08141 0.08823 0.09497 Eigenvalues --- 0.09909 0.11308 0.11479 0.11939 0.13278 Eigenvalues --- 0.14008 0.15841 0.17415 0.19839 0.21800 Eigenvalues --- 0.23194 0.24965 0.28176 0.29270 0.30010 Eigenvalues --- 0.31204 0.31460 0.33459 0.34935 0.35566 Eigenvalues --- 0.36196 0.36368 0.39076 0.39854 0.40143 Eigenvalues --- 0.43559 0.44338 0.45179 0.50356 0.61279 Eigenvalues --- 0.67883 0.87524 0.940351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R7 R12 R14 R10 D27 1 0.48682 0.48021 0.28549 0.23176 0.17526 D26 D36 R16 D35 R22 1 -0.16597 -0.14434 -0.14322 -0.13718 -0.13156 RFO step: Lambda0=2.014204258D-07 Lambda=-2.51502993D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.02992806 RMS(Int)= 0.00049756 Iteration 2 RMS(Cart)= 0.00063561 RMS(Int)= 0.00007625 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00007625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07740 -0.00002 0.00000 0.00016 0.00016 2.07757 R2 2.63901 0.00056 0.00000 0.00039 0.00041 2.63941 R3 2.63699 -0.00080 0.00000 -0.00118 -0.00117 2.63582 R4 2.07710 0.00004 0.00000 0.00031 0.00031 2.07740 R5 2.63898 0.00034 0.00000 -0.00297 -0.00296 2.63602 R6 2.08103 0.00116 0.00000 0.00057 0.00052 2.08156 R7 4.07491 0.00189 0.00000 0.01327 0.01305 4.08796 R8 4.52641 0.00122 0.00000 0.01470 0.01500 4.54142 R9 2.81794 0.00009 0.00000 -0.00114 -0.00101 2.81693 R10 4.77853 -0.00079 0.00000 0.04512 0.04521 4.82373 R11 2.08292 -0.00087 0.00000 0.00039 0.00045 2.08336 R12 4.12794 -0.00201 0.00000 -0.01290 -0.01290 4.11504 R13 2.81845 -0.00123 0.00000 0.00113 0.00113 2.81958 R14 4.80037 0.00125 0.00000 0.00881 0.00870 4.80908 R15 2.06311 -0.00011 0.00000 0.00017 0.00017 2.06328 R16 2.66043 0.00067 0.00000 -0.00131 -0.00134 2.65909 R17 5.44096 -0.00059 0.00000 -0.05653 -0.05645 5.38451 R18 5.61627 0.00185 0.00000 -0.10516 -0.10514 5.51113 R19 2.81554 -0.00192 0.00000 0.00527 0.00527 2.82081 R20 2.06631 -0.00095 0.00000 0.00122 0.00109 2.06739 R21 5.41199 -0.00003 0.00000 -0.04929 -0.04951 5.36248 R22 5.64406 -0.00411 0.00000 -0.12529 -0.12540 5.51865 R23 2.80808 0.00206 0.00000 -0.00421 -0.00422 2.80386 R24 2.12325 0.00118 0.00000 0.00235 0.00240 2.12565 R25 2.13004 0.00002 0.00000 -0.00113 -0.00113 2.12891 R26 2.88337 -0.00207 0.00000 -0.00259 -0.00254 2.88083 R27 4.67569 0.00129 0.00000 -0.12732 -0.12742 4.54828 R28 5.07727 0.00081 0.00000 -0.06583 -0.06573 5.01154 R29 2.13021 0.00001 0.00000 -0.00113 -0.00113 2.12908 R30 2.12035 -0.00085 0.00000 0.00056 0.00060 2.12094 R31 4.73211 -0.00269 0.00000 -0.09605 -0.09591 4.63620 R32 2.30666 -0.00084 0.00000 0.00003 0.00003 2.30669 R33 2.66572 -0.00080 0.00000 -0.00140 -0.00144 2.66429 R34 2.30426 0.00291 0.00000 -0.00118 -0.00122 2.30304 R35 2.66294 0.00051 0.00000 -0.00149 -0.00150 2.66143 A1 2.10372 0.00019 0.00000 -0.00112 -0.00108 2.10263 A2 2.10883 0.00023 0.00000 -0.00075 -0.00071 2.10812 A3 2.05787 -0.00039 0.00000 0.00216 0.00209 2.05996 A4 2.10428 -0.00005 0.00000 -0.00143 -0.00140 2.10288 A5 2.05570 0.00015 0.00000 0.00278 0.00270 2.05840 A6 2.10988 -0.00007 0.00000 -0.00103 -0.00099 2.10889 A7 2.10508 0.00037 0.00000 -0.00301 -0.00300 2.10208 A8 2.07416 0.00002 0.00000 0.00957 0.00940 2.08356 A9 2.02540 -0.00035 0.00000 -0.00100 -0.00096 2.02445 A10 2.10914 -0.00015 0.00000 -0.00286 -0.00283 2.10631 A11 2.07993 0.00003 0.00000 0.00285 0.00278 2.08271 A12 2.02468 0.00036 0.00000 -0.00223 -0.00222 2.02246 A13 2.20933 -0.00057 0.00000 -0.00063 -0.00072 2.20861 A14 2.10971 -0.00082 0.00000 -0.00329 -0.00333 2.10638 A15 1.86517 0.00107 0.00000 -0.00378 -0.00378 1.86139 A16 2.20415 0.00071 0.00000 -0.00472 -0.00463 2.19952 A17 1.87039 -0.00124 0.00000 0.00319 0.00315 1.87354 A18 2.10950 0.00058 0.00000 -0.00183 -0.00184 2.10766 A19 1.94084 0.00029 0.00000 -0.01054 -0.01046 1.93038 A20 1.86091 0.00050 0.00000 0.00547 0.00554 1.86645 A21 1.97546 -0.00054 0.00000 0.00415 0.00380 1.97927 A22 1.85024 -0.00012 0.00000 0.00194 0.00189 1.85213 A23 1.93481 0.00002 0.00000 -0.00641 -0.00633 1.92848 A24 1.89511 -0.00011 0.00000 0.00631 0.00635 1.90145 A25 1.97564 0.00143 0.00000 0.00102 0.00103 1.97666 A26 1.86291 -0.00022 0.00000 0.00345 0.00339 1.86630 A27 1.94044 -0.00073 0.00000 -0.01026 -0.01032 1.93011 A28 1.89666 -0.00028 0.00000 0.00706 0.00701 1.90367 A29 1.93600 -0.00095 0.00000 -0.00422 -0.00423 1.93177 A30 1.84546 0.00075 0.00000 0.00403 0.00409 1.84956 A31 2.35191 0.00016 0.00000 -0.00181 -0.00180 2.35011 A32 1.90260 0.00026 0.00000 0.00086 0.00083 1.90343 A33 2.02861 -0.00041 0.00000 0.00094 0.00095 2.02956 A34 2.35263 0.00035 0.00000 -0.00157 -0.00158 2.35105 A35 1.90369 -0.00044 0.00000 0.00062 0.00065 1.90434 A36 2.02685 0.00008 0.00000 0.00095 0.00093 2.02778 A37 1.88208 0.00034 0.00000 -0.00038 -0.00042 1.88166 D1 -0.00684 0.00013 0.00000 0.00269 0.00269 -0.00415 D2 -2.97525 -0.00003 0.00000 0.00079 0.00077 -2.97448 D3 2.96516 0.00031 0.00000 0.00456 0.00455 2.96972 D4 -0.00325 0.00015 0.00000 0.00265 0.00263 -0.00061 D5 0.05872 0.00006 0.00000 -0.01909 -0.01911 0.03961 D6 -2.67565 -0.00072 0.00000 -0.01231 -0.01232 -2.68797 D7 -2.91277 -0.00012 0.00000 -0.02092 -0.02095 -2.93371 D8 0.63605 -0.00090 0.00000 -0.01415 -0.01416 0.62189 D9 2.92984 0.00052 0.00000 0.00903 0.00904 2.93888 D10 -0.64336 0.00055 0.00000 0.02333 0.02336 -0.62000 D11 -0.03798 0.00035 0.00000 0.00716 0.00715 -0.03083 D12 2.67200 0.00039 0.00000 0.02146 0.02147 2.69347 D13 2.82162 -0.00088 0.00000 -0.05155 -0.05156 2.77007 D14 -1.45230 -0.00059 0.00000 -0.05154 -0.05155 -1.50385 D15 0.63016 -0.00071 0.00000 -0.03773 -0.03772 0.59244 D16 -0.73229 -0.00068 0.00000 -0.03854 -0.03850 -0.77079 D17 1.27697 -0.00039 0.00000 -0.03853 -0.03849 1.23848 D18 -2.92375 -0.00051 0.00000 -0.02472 -0.02467 -2.94842 D19 -0.59325 0.00032 0.00000 -0.00202 -0.00195 -0.59520 D20 1.49256 0.00067 0.00000 0.00960 0.00962 1.50218 D21 -2.78611 0.00106 0.00000 0.01110 0.01111 -2.77500 D22 2.93636 -0.00031 0.00000 0.00465 0.00473 2.94109 D23 -1.26103 0.00004 0.00000 0.01627 0.01631 -1.24472 D24 0.74349 0.00044 0.00000 0.01777 0.01780 0.76129 D25 -0.02052 0.00016 0.00000 0.02007 0.02018 -0.00034 D26 -2.69515 -0.00002 0.00000 0.02756 0.02752 -2.66763 D27 2.65405 -0.00068 0.00000 0.00207 0.00222 2.65627 D28 -0.02059 -0.00086 0.00000 0.00955 0.00956 -0.01103 D29 -0.38411 -0.00081 0.00000 -0.02693 -0.02688 -0.41099 D30 2.74395 -0.00006 0.00000 -0.02871 -0.02866 2.71530 D31 -3.09090 -0.00007 0.00000 -0.01104 -0.01106 -3.10196 D32 0.03716 0.00068 0.00000 -0.01281 -0.01283 0.02433 D33 -3.13855 0.00052 0.00000 -0.00327 -0.00317 3.14147 D34 -0.00237 0.00078 0.00000 -0.00330 -0.00331 -0.00569 D35 0.43950 0.00028 0.00000 0.00476 0.00471 0.44421 D36 -2.70752 0.00054 0.00000 0.00473 0.00457 -2.70295 D37 -0.02425 0.00012 0.00000 0.02613 0.02605 0.00180 D38 -2.09058 -0.00029 0.00000 0.01646 0.01641 -2.07416 D39 2.17099 -0.00050 0.00000 0.00980 0.00972 2.18071 D40 -2.21894 0.00015 0.00000 0.04215 0.04209 -2.17685 D41 1.99792 -0.00027 0.00000 0.03247 0.03245 2.03037 D42 -0.02370 -0.00048 0.00000 0.02581 0.02576 0.00206 D43 2.03844 0.00034 0.00000 0.03969 0.03965 2.07809 D44 -0.02789 -0.00007 0.00000 0.03002 0.03001 0.00212 D45 -2.04951 -0.00029 0.00000 0.02336 0.02332 -2.02619 D46 -0.03857 -0.00018 0.00000 0.01067 0.01071 -0.02787 D47 3.09231 0.00042 0.00000 0.00924 0.00927 3.10158 D48 0.02572 -0.00037 0.00000 -0.00472 -0.00474 0.02098 D49 -3.12016 -0.00016 0.00000 -0.00475 -0.00486 -3.12502 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.115681 0.001800 NO RMS Displacement 0.029829 0.001200 NO Predicted change in Energy=-6.765368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919277 0.630198 -0.309225 2 1 0 1.408027 1.173966 -1.130274 3 6 0 0.936726 -0.765994 -0.275086 4 1 0 1.435942 -1.337135 -1.070745 5 6 0 0.134486 -1.406708 0.669211 6 1 0 -0.033623 -2.493870 0.613132 7 6 0 0.100849 1.297899 0.601740 8 1 0 -0.099931 2.376385 0.492244 9 6 0 -1.747658 0.618807 -0.327635 10 1 0 -1.540437 1.263742 -1.183926 11 6 0 -1.694707 -0.787149 -0.305408 12 1 0 -1.437082 -1.434721 -1.148708 13 6 0 -0.054965 -0.784700 2.010580 14 1 0 -0.987793 -1.177871 2.501018 15 1 0 0.804333 -1.125234 2.654631 16 6 0 -0.072749 0.739233 1.974325 17 1 0 0.778753 1.132299 2.598673 18 1 0 -1.010575 1.136051 2.446234 19 6 0 -2.740477 1.025874 0.710048 20 6 0 -2.633868 -1.248617 0.746501 21 8 0 -3.197640 2.092635 1.088212 22 8 0 -2.971209 -2.337814 1.176762 23 8 0 -3.235694 -0.128035 1.351152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099401 0.000000 3 C 1.396718 2.171846 0.000000 4 H 2.171923 2.511962 1.099313 0.000000 5 C 2.392116 3.394102 1.394920 2.173953 0.000000 6 H 3.393901 4.309391 2.171651 2.516565 1.101512 7 C 1.394814 2.173464 2.393150 3.394566 2.705657 8 H 2.174927 2.520379 3.396763 4.311852 3.794477 9 C 2.667024 3.303147 3.020986 3.809623 2.939197 10 H 2.686387 2.950318 3.328987 3.954263 3.656608 11 C 2.973517 3.762092 2.631693 3.269432 2.163257 12 H 3.243617 3.860082 2.616368 2.875738 2.403215 13 C 2.886621 3.980162 2.491600 3.467355 1.490656 14 H 3.847531 4.945440 3.402966 4.319415 2.160415 15 H 3.446621 4.469483 2.954628 3.784476 2.114194 16 C 2.492109 3.467020 2.888702 3.982449 2.520185 17 H 2.954272 3.781900 3.447747 4.471535 3.253376 18 H 3.401877 4.317694 3.849070 4.946840 3.306750 19 C 3.819592 4.540793 4.207506 5.118350 3.766236 20 C 4.155640 5.072288 3.745091 4.457978 2.773941 21 O 4.587000 5.194016 5.208006 6.155851 4.850157 22 O 5.114014 6.068997 4.455383 5.047338 3.281754 23 O 4.538233 5.423728 4.523354 5.399230 3.668536 6 7 8 9 10 6 H 0.000000 7 C 3.794170 0.000000 8 H 4.872207 1.102468 0.000000 9 C 3.675829 2.177587 2.544855 0.000000 10 H 4.429397 2.425611 2.474384 1.091841 0.000000 11 C 2.552609 2.897303 3.631461 1.407128 2.236459 12 H 2.489092 3.591172 4.359499 2.233293 2.700672 13 C 2.207845 2.519192 3.507111 3.209718 4.075244 14 H 2.491267 3.304820 4.178063 3.436091 4.454852 15 H 2.596739 3.252818 4.213663 4.295142 5.093101 16 C 3.508181 1.492056 2.208522 2.849359 3.521898 17 H 4.213244 2.115352 2.599400 3.899962 4.438915 18 H 4.182227 2.159540 2.487122 2.916364 3.670847 19 C 4.441290 2.856372 2.973853 1.492708 2.254732 20 C 2.886125 3.739569 4.430138 2.329465 3.351729 21 O 5.592203 3.427579 3.167254 2.505841 2.931893 22 O 2.995237 4.794434 5.562057 3.535801 4.537749 23 O 4.049088 3.705054 4.104004 2.364391 3.352247 11 12 13 14 15 11 C 0.000000 12 H 1.094018 0.000000 13 C 2.837703 3.509114 0.000000 14 H 2.920345 3.686236 1.124847 0.000000 15 H 3.888616 4.425507 1.126569 1.799467 0.000000 16 C 3.187126 4.042378 1.524469 2.188607 2.169868 17 H 4.270359 5.053947 2.171595 2.909829 2.258371 18 H 3.426115 4.440089 2.189125 2.314682 2.907014 19 C 2.326336 3.347886 3.490206 3.337060 4.579776 20 C 1.483741 2.249166 2.909270 2.406844 3.934134 21 O 3.534705 4.532727 4.359614 4.192333 5.368812 22 O 2.496166 2.928640 3.407623 2.651992 4.231922 23 O 2.356536 3.345405 3.314075 2.734484 4.360651 16 17 18 19 20 16 C 0.000000 17 H 1.126661 0.000000 18 H 1.122354 1.795813 0.000000 19 C 2.966030 3.995398 2.453374 0.000000 20 C 3.466761 4.554699 3.348255 2.277280 0.000000 21 O 3.518784 4.360670 2.746367 1.220649 3.405668 22 O 4.301790 5.303369 4.186094 3.403742 1.218718 23 O 3.338371 4.388682 2.783571 1.409879 1.408369 21 22 23 21 O 0.000000 22 O 4.437115 0.000000 23 O 2.236506 2.232373 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297193 -0.754713 -0.651032 2 1 0 -2.907258 -1.327527 -1.364045 3 6 0 -2.322871 0.641747 -0.658801 4 1 0 -2.950322 1.184012 -1.380426 5 6 0 -1.384454 1.316996 0.121721 6 1 0 -1.238590 2.402509 0.004614 7 6 0 -1.335093 -1.388176 0.135477 8 1 0 -1.143943 -2.468718 0.029051 9 6 0 0.331134 -0.731285 -1.103098 10 1 0 -0.005858 -1.405034 -1.893425 11 6 0 0.268395 0.674374 -1.117153 12 1 0 -0.129182 1.292606 -1.927460 13 6 0 -0.973551 0.740387 1.433489 14 1 0 0.022525 1.153908 1.753041 15 1 0 -1.720278 1.097857 2.197538 16 6 0 -0.946605 -0.783813 1.443168 17 1 0 -1.681481 -1.160148 2.209780 18 1 0 0.059317 -1.160429 1.768684 19 6 0 1.483258 -1.099259 -0.228237 20 6 0 1.361175 1.174668 -0.247080 21 8 0 2.006419 -2.150813 0.104212 22 8 0 1.752943 2.279026 0.087860 23 8 0 2.064376 0.077464 0.286918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209330 0.8828487 0.6772484 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 470.7428704143 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) = -0.499757595350E-01 A.U. after 14 cycles Convg = 0.9616D-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 -0.001239079 0.000975059 -0.000144375 2 1 -0.000215622 -0.000080537 -0.000154596 3 6 -0.000530780 0.000358966 0.000006625 4 1 -0.000027946 0.000015109 -0.000106931 5 6 0.001904396 0.000777607 0.001192588 6 1 -0.000228156 -0.000549942 0.000243329 7 6 -0.000054057 0.000909832 0.001661452 8 1 0.000782285 -0.000170165 0.000174455 9 6 0.000243439 0.000656038 0.003799128 10 1 -0.000317678 -0.000077391 -0.000056437 11 6 0.001873722 -0.002656158 -0.003862667 12 1 -0.001261774 0.000564790 0.000019186 13 6 0.000164491 0.001111360 0.000307092 14 1 0.000425885 0.000914712 -0.000758737 15 1 -0.000153201 0.000084356 0.000259700 16 6 0.000908140 -0.000794209 -0.001861715 17 1 0.000015128 -0.000305652 0.000110866 18 1 -0.001218932 -0.000818857 -0.000644664 19 6 0.001774863 0.000975115 -0.001800023 20 6 -0.001056806 0.001586321 -0.000426635 21 8 0.000658971 -0.001063348 0.000279063 22 8 -0.001867643 -0.004403387 0.001763956 23 8 -0.000579644 0.001990381 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403387 RMS 0.001259752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004789300 RMS 0.001275538 Search for a saddle point. Step number 19 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 Eigenvalues --- -0.08759 0.00057 0.00383 0.00447 0.00700 Eigenvalues --- 0.00969 0.01209 0.01265 0.01672 0.01837 Eigenvalues --- 0.02294 0.02491 0.02765 0.02839 0.03162 Eigenvalues --- 0.03456 0.03594 0.03881 0.04158 0.04749 Eigenvalues --- 0.04855 0.05622 0.05840 0.06398 0.06515 Eigenvalues --- 0.06799 0.07668 0.08144 0.08808 0.09541 Eigenvalues --- 0.09972 0.11437 0.11482 0.12234 0.13318 Eigenvalues --- 0.14020 0.15848 0.18229 0.20560 0.22361 Eigenvalues --- 0.23755 0.26096 0.28445 0.29329 0.30069 Eigenvalues --- 0.31456 0.31715 0.33498 0.34943 0.35573 Eigenvalues --- 0.36199 0.36465 0.39155 0.39956 0.40654 Eigenvalues --- 0.44012 0.44958 0.46079 0.50473 0.61739 Eigenvalues --- 0.67927 0.88791 0.940531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48361 0.47960 0.29340 0.22445 0.17655 D26 D36 R16 D35 R22 1 -0.16435 -0.14309 -0.14197 -0.13450 -0.13083 RFO step: Lambda0=4.192264647D-07 Lambda=-1.02397842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.03717327 RMS(Int)= 0.00089773 Iteration 2 RMS(Cart)= 0.00110166 RMS(Int)= 0.00016555 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00016555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 -0.00002 0.00000 -0.00001 -0.00001 2.07756 R2 2.63941 0.00059 0.00000 -0.00054 -0.00054 2.63888 R3 2.63582 -0.00129 0.00000 -0.00067 -0.00062 2.63520 R4 2.07740 0.00006 0.00000 0.00061 0.00061 2.07801 R5 2.63602 0.00067 0.00000 0.00109 0.00104 2.63705 R6 2.08156 0.00160 0.00000 0.00095 0.00096 2.08251 R7 4.08796 0.00264 0.00000 -0.00286 -0.00289 4.08507 R8 4.54142 0.00105 0.00000 0.02154 0.02148 4.56289 R9 2.81693 -0.00001 0.00000 -0.00151 -0.00163 2.81530 R10 4.82373 -0.00190 0.00000 -0.01461 -0.01462 4.80911 R11 2.08336 -0.00118 0.00000 -0.00068 -0.00072 2.08265 R12 4.11504 -0.00300 0.00000 -0.00706 -0.00679 4.10825 R13 2.81958 -0.00207 0.00000 -0.00710 -0.00699 2.81259 R14 4.80908 0.00162 0.00000 0.02695 0.02701 4.83609 R15 2.06328 -0.00006 0.00000 0.00211 0.00211 2.06539 R16 2.65909 0.00159 0.00000 0.00602 0.00614 2.66523 R17 5.38451 -0.00036 0.00000 -0.01595 -0.01619 5.36832 R18 5.51113 0.00414 0.00000 0.01140 0.01144 5.52257 R19 2.82081 -0.00288 0.00000 -0.01350 -0.01358 2.80723 R20 2.06739 -0.00110 0.00000 -0.00481 -0.00478 2.06261 R21 5.36248 0.00063 0.00000 -0.00338 -0.00353 5.35895 R22 5.51865 -0.00479 0.00000 -0.05731 -0.05719 5.46146 R23 2.80386 0.00365 0.00000 0.01049 0.01069 2.81455 R24 2.12565 0.00149 0.00000 -0.00127 -0.00132 2.12434 R25 2.12891 0.00001 0.00000 -0.00017 -0.00017 2.12873 R26 2.88083 -0.00162 0.00000 -0.00002 -0.00014 2.88069 R27 4.54828 0.00268 0.00000 0.01603 0.01655 4.56483 R28 5.01154 0.00096 0.00000 0.11612 0.11582 5.12735 R29 2.12908 -0.00003 0.00000 -0.00035 -0.00035 2.12873 R30 2.12094 -0.00146 0.00000 0.00193 0.00187 2.12281 R31 4.63620 -0.00318 0.00000 -0.01333 -0.01352 4.62269 R32 2.30669 -0.00109 0.00000 -0.00043 -0.00043 2.30627 R33 2.66429 -0.00039 0.00000 0.00483 0.00476 2.66904 R34 2.30304 0.00467 0.00000 0.00446 0.00459 2.30764 R35 2.66143 0.00164 0.00000 0.00085 0.00090 2.66233 A1 2.10263 0.00027 0.00000 -0.00064 -0.00060 2.10203 A2 2.10812 0.00033 0.00000 0.00091 0.00097 2.10909 A3 2.05996 -0.00057 0.00000 0.00071 0.00059 2.06055 A4 2.10288 -0.00016 0.00000 -0.00277 -0.00265 2.10023 A5 2.05840 0.00038 0.00000 0.00549 0.00527 2.06367 A6 2.10889 -0.00018 0.00000 -0.00299 -0.00290 2.10599 A7 2.10208 0.00045 0.00000 0.00371 0.00375 2.10584 A8 2.08356 -0.00002 0.00000 0.00641 0.00611 2.08968 A9 2.02445 -0.00051 0.00000 -0.00232 -0.00228 2.02216 A10 2.10631 -0.00011 0.00000 -0.00156 -0.00154 2.10477 A11 2.08271 -0.00001 0.00000 0.00278 0.00268 2.08539 A12 2.02246 0.00047 0.00000 0.00243 0.00245 2.02491 A13 2.20861 -0.00097 0.00000 -0.00616 -0.00593 2.20268 A14 2.10638 -0.00132 0.00000 -0.00859 -0.00836 2.09803 A15 1.86139 0.00191 0.00000 0.00912 0.00854 1.86993 A16 2.19952 0.00124 0.00000 -0.00014 -0.00008 2.19944 A17 1.87354 -0.00188 0.00000 -0.00733 -0.00752 1.86602 A18 2.10766 0.00095 0.00000 0.00289 0.00295 2.11060 A19 1.93038 0.00056 0.00000 -0.00224 -0.00222 1.92816 A20 1.86645 0.00087 0.00000 0.00579 0.00580 1.87225 A21 1.97927 -0.00125 0.00000 0.00205 0.00187 1.98114 A22 1.85213 -0.00036 0.00000 -0.00156 -0.00147 1.85066 A23 1.92848 0.00052 0.00000 -0.00267 -0.00268 1.92580 A24 1.90145 -0.00029 0.00000 -0.00131 -0.00124 1.90021 A25 1.97666 0.00214 0.00000 0.00468 0.00425 1.98091 A26 1.86630 -0.00043 0.00000 0.00371 0.00393 1.87023 A27 1.93011 -0.00105 0.00000 -0.00683 -0.00674 1.92337 A28 1.90367 -0.00061 0.00000 -0.00206 -0.00198 1.90169 A29 1.93177 -0.00111 0.00000 -0.00604 -0.00592 1.92585 A30 1.84956 0.00102 0.00000 0.00718 0.00710 1.85665 A31 2.35011 0.00026 0.00000 0.00698 0.00727 2.35738 A32 1.90343 0.00024 0.00000 -0.00149 -0.00210 1.90134 A33 2.02956 -0.00048 0.00000 -0.00539 -0.00510 2.02446 A34 2.35105 0.00088 0.00000 0.00599 0.00612 2.35718 A35 1.90434 -0.00087 0.00000 -0.00143 -0.00175 1.90258 A36 2.02778 0.00000 0.00000 -0.00454 -0.00436 2.02342 A37 1.88166 0.00059 0.00000 0.00312 0.00241 1.88407 D1 -0.00415 0.00016 0.00000 0.01257 0.01261 0.00846 D2 -2.97448 -0.00010 0.00000 0.01459 0.01464 -2.95984 D3 2.96972 0.00039 0.00000 0.01916 0.01922 2.98893 D4 -0.00061 0.00013 0.00000 0.02118 0.02125 0.02064 D5 0.03961 0.00029 0.00000 -0.00765 -0.00761 0.03199 D6 -2.68797 -0.00077 0.00000 -0.01826 -0.01821 -2.70619 D7 -2.93371 0.00007 0.00000 -0.01411 -0.01409 -2.94780 D8 0.62189 -0.00100 0.00000 -0.02472 -0.02469 0.59720 D9 2.93888 0.00076 0.00000 -0.00522 -0.00522 2.93366 D10 -0.62000 0.00044 0.00000 0.01543 0.01552 -0.60448 D11 -0.03083 0.00050 0.00000 -0.00321 -0.00321 -0.03404 D12 2.69347 0.00018 0.00000 0.01743 0.01753 2.71100 D13 2.77007 -0.00053 0.00000 -0.05248 -0.05260 2.71747 D14 -1.50385 -0.00019 0.00000 -0.05225 -0.05225 -1.55610 D15 0.59244 -0.00071 0.00000 -0.04873 -0.04871 0.54373 D16 -0.77079 -0.00062 0.00000 -0.03144 -0.03153 -0.80232 D17 1.23848 -0.00027 0.00000 -0.03120 -0.03118 1.20730 D18 -2.94842 -0.00080 0.00000 -0.02768 -0.02764 -2.97606 D19 -0.59520 0.00031 0.00000 -0.01055 -0.01058 -0.60578 D20 1.50218 0.00056 0.00000 -0.00780 -0.00780 1.49438 D21 -2.77500 0.00099 0.00000 -0.00072 -0.00067 -2.77567 D22 2.94109 -0.00057 0.00000 -0.01974 -0.01978 2.92130 D23 -1.24472 -0.00033 0.00000 -0.01698 -0.01699 -1.26171 D24 0.76129 0.00010 0.00000 -0.00990 -0.00987 0.75141 D25 -0.00034 0.00023 0.00000 0.03633 0.03636 0.03602 D26 -2.66763 -0.00055 0.00000 0.04570 0.04574 -2.62189 D27 2.65627 -0.00081 0.00000 0.02281 0.02275 2.67901 D28 -0.01103 -0.00159 0.00000 0.03217 0.03213 0.02110 D29 -0.41099 -0.00076 0.00000 -0.08298 -0.08303 -0.49403 D30 2.71530 0.00039 0.00000 -0.07392 -0.07390 2.64139 D31 -3.10196 0.00016 0.00000 -0.07082 -0.07082 3.11041 D32 0.02433 0.00131 0.00000 -0.06176 -0.06169 -0.03736 D33 3.14147 0.00082 0.00000 0.00141 0.00127 -3.14045 D34 -0.00569 0.00138 0.00000 0.00730 0.00748 0.00179 D35 0.44421 -0.00007 0.00000 0.01096 0.01085 0.45506 D36 -2.70295 0.00050 0.00000 0.01685 0.01706 -2.68589 D37 0.00180 0.00003 0.00000 0.04216 0.04229 0.04410 D38 -2.07416 -0.00037 0.00000 0.03593 0.03599 -2.03817 D39 2.18071 -0.00061 0.00000 0.03190 0.03194 2.21264 D40 -2.17685 -0.00018 0.00000 0.04568 0.04593 -2.13092 D41 2.03037 -0.00058 0.00000 0.03946 0.03963 2.07000 D42 0.00206 -0.00082 0.00000 0.03542 0.03557 0.03763 D43 2.07809 0.00014 0.00000 0.04985 0.04994 2.12803 D44 0.00212 -0.00026 0.00000 0.04363 0.04364 0.04576 D45 -2.02619 -0.00051 0.00000 0.03959 0.03958 -1.98661 D46 -0.02787 -0.00045 0.00000 0.06631 0.06626 0.03839 D47 3.10158 0.00047 0.00000 0.07361 0.07355 -3.10806 D48 0.02098 -0.00056 0.00000 -0.04621 -0.04619 -0.02521 D49 -3.12502 -0.00011 0.00000 -0.04151 -0.04127 3.11690 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.158030 0.001800 NO RMS Displacement 0.037305 0.001200 NO Predicted change in Energy=-5.409094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902189 0.639207 -0.323340 2 1 0 1.369583 1.175280 -1.161694 3 6 0 0.930229 -0.756006 -0.272149 4 1 0 1.427480 -1.331017 -1.066695 5 6 0 0.141248 -1.397662 0.683425 6 1 0 -0.021859 -2.486600 0.638102 7 6 0 0.105407 1.313671 0.601231 8 1 0 -0.093547 2.391854 0.489260 9 6 0 -1.732768 0.597473 -0.312230 10 1 0 -1.538186 1.249690 -1.167396 11 6 0 -1.686145 -0.812134 -0.311994 12 1 0 -1.418124 -1.445614 -1.159468 13 6 0 -0.067019 -0.764268 2.015686 14 1 0 -1.020806 -1.133796 2.482003 15 1 0 0.765153 -1.117529 2.687734 16 6 0 -0.053540 0.759480 1.973389 17 1 0 0.814056 1.134948 2.585965 18 1 0 -0.981910 1.171693 2.453091 19 6 0 -2.710250 1.003335 0.730159 20 6 0 -2.660357 -1.277760 0.713873 21 8 0 -3.114014 2.068527 1.168079 22 8 0 -3.023609 -2.367085 1.129354 23 8 0 -3.273225 -0.156446 1.307075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099395 0.000000 3 C 1.396434 2.171218 0.000000 4 H 2.170320 2.508765 1.099637 0.000000 5 C 2.396130 3.396071 1.395469 2.172961 0.000000 6 H 3.398367 4.311002 2.174852 2.518391 1.102018 7 C 1.394487 2.173752 2.393050 3.394736 2.712815 8 H 2.173380 2.519217 3.396599 4.312110 3.801745 9 C 2.635310 3.268032 2.987485 3.778288 2.912701 10 H 2.653403 2.908727 3.304143 3.932603 3.640674 11 C 2.967489 3.742898 2.617280 3.245532 2.161728 12 H 3.229464 3.826277 2.603393 2.849422 2.414579 13 C 2.894848 3.990165 2.495748 3.472148 1.489793 14 H 3.835544 4.931767 3.396265 4.315816 2.157517 15 H 3.488762 4.521106 2.986445 3.818375 2.117779 16 C 2.490551 3.467984 2.882176 3.975640 2.520954 17 H 2.952555 3.788824 3.428996 4.449629 3.238277 18 H 3.397342 4.312331 3.846977 4.945464 3.315838 19 C 3.780497 4.500412 4.165692 5.079241 3.728003 20 C 4.176399 5.076965 3.759891 4.459112 2.804335 21 O 4.516323 5.131119 5.138886 6.097236 4.779758 22 O 5.153639 6.090763 4.493620 5.070332 3.339903 23 O 4.552515 5.424388 4.530171 5.395464 3.686215 6 7 8 9 10 6 H 0.000000 7 C 3.802580 0.000000 8 H 4.881250 1.102089 0.000000 9 C 3.652649 2.173992 2.559148 0.000000 10 H 4.418023 2.415271 2.477101 1.092958 0.000000 11 C 2.544871 2.926207 3.666595 1.410378 2.237123 12 H 2.502891 3.610383 4.381663 2.234058 2.697988 13 C 2.205948 2.519572 3.505964 3.169898 4.043806 14 H 2.495585 3.285690 4.154642 3.363320 4.389396 15 H 2.587418 3.271008 4.229235 4.263874 5.076526 16 C 3.510132 1.488357 2.206555 2.840793 3.508419 17 H 4.196251 2.115016 2.607629 3.895475 4.431018 18 H 4.195114 2.152161 2.476815 2.922416 3.663802 19 C 4.406309 2.835640 2.972062 1.485520 2.243911 20 C 2.903223 3.791788 4.483864 2.330195 3.344614 21 O 5.530956 3.354966 3.112645 2.502630 2.933968 22 O 3.044029 4.859797 5.625166 3.540203 4.534600 23 O 4.055678 3.751615 4.156081 2.358718 3.333254 11 12 13 14 15 11 C 0.000000 12 H 1.091488 0.000000 13 C 2.835834 3.517289 0.000000 14 H 2.890080 3.676330 1.124150 0.000000 15 H 3.885936 4.435685 1.126478 1.797844 0.000000 16 C 3.218438 4.066856 1.524394 2.186044 2.168804 17 H 4.294216 5.066576 2.169914 2.919713 2.255305 18 H 3.475228 4.482316 2.185473 2.305999 2.889260 19 C 2.330407 3.352257 3.429820 3.238905 4.517587 20 C 1.489395 2.254046 2.946828 2.415603 3.956757 21 O 3.539439 4.543424 4.245862 4.045095 5.244831 22 O 2.506824 2.943705 3.477936 2.713279 4.283067 23 O 2.360112 3.344725 3.339362 2.721959 4.374746 16 17 18 19 20 16 C 0.000000 17 H 1.126476 0.000000 18 H 1.123345 1.801249 0.000000 19 C 2.943330 3.985231 2.446221 0.000000 20 C 3.540088 4.625736 3.441204 2.281699 0.000000 21 O 3.424709 4.279218 2.646023 1.220424 3.407308 22 O 4.394214 5.395704 4.294621 3.408414 1.221149 23 O 3.413102 4.473156 2.885729 1.412397 1.408844 21 22 23 21 O 0.000000 22 O 4.436703 0.000000 23 O 2.234988 2.231775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324529 0.594270 -0.698590 2 1 0 2.949443 1.089187 -1.455697 3 6 0 2.268545 -0.799279 -0.628495 4 1 0 2.855801 -1.414449 -1.325558 5 6 0 1.302108 -1.380770 0.193213 6 1 0 1.089896 -2.460527 0.133755 7 6 0 1.426490 1.326703 0.077079 8 1 0 1.306752 2.411334 -0.077311 9 6 0 -0.275988 0.688633 -1.114842 10 1 0 0.089084 1.313254 -1.934066 11 6 0 -0.306210 -0.721233 -1.091851 12 1 0 0.060554 -1.383994 -1.877712 13 6 0 0.915927 -0.711777 1.467103 14 1 0 -0.119196 -1.022544 1.776388 15 1 0 1.608330 -1.094370 2.269071 16 6 0 1.018329 0.808144 1.411136 17 1 0 1.794597 1.150195 2.152322 18 1 0 0.048308 1.276882 1.729329 19 6 0 -1.385622 1.164469 -0.249358 20 6 0 -1.457018 -1.116052 -0.232747 21 8 0 -1.796689 2.257345 0.105718 22 8 0 -1.940893 -2.176947 0.129982 23 8 0 -2.096181 0.046650 0.241000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191950 0.8839035 0.6774311 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 470.7097987799 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) = -0.501596093146E-01 A.U. after 20 cycles Convg = 0.4958D-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 0.000768509 0.000104091 0.000772748 2 1 -0.000062497 -0.000032858 -0.000023094 3 6 0.000246504 -0.000738869 -0.000109875 4 1 -0.000091731 -0.000027578 -0.000024175 5 6 0.000175235 0.001126059 -0.000216238 6 1 0.000616016 -0.000303083 0.000138354 7 6 -0.000108046 -0.000201492 -0.001190615 8 1 0.000181278 0.000041769 0.000090966 9 6 0.001955219 0.000405266 -0.000528144 10 1 0.000079250 -0.000475220 -0.000103974 11 6 -0.000934194 0.000570688 0.001910205 12 1 -0.001165298 -0.000460613 -0.000827436 13 6 0.000845001 0.001193712 0.000531859 14 1 -0.000091491 0.000498452 -0.000565300 15 1 0.000013309 -0.000073145 -0.000066197 16 6 -0.000174005 -0.001540851 0.000492520 17 1 -0.000203195 0.000095442 0.000176413 18 1 -0.000414572 -0.000487092 0.000092020 19 6 -0.003174721 -0.001753771 0.000216010 20 6 -0.001008935 -0.000359816 -0.000655412 21 8 -0.000163009 0.000050957 -0.000095789 22 8 0.000620787 0.000667596 -0.000999390 23 8 0.002090587 0.001700356 0.000984545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174721 RMS 0.000832528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001891876 RMS 0.000505641 Search for a saddle point. Step number 20 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.08771 -0.00065 0.00434 0.00661 0.00888 Eigenvalues --- 0.00971 0.01220 0.01256 0.01664 0.01813 Eigenvalues --- 0.02300 0.02494 0.02826 0.02876 0.03206 Eigenvalues --- 0.03463 0.03594 0.03889 0.04160 0.04757 Eigenvalues --- 0.04911 0.05676 0.05909 0.06402 0.06527 Eigenvalues --- 0.06874 0.07705 0.08185 0.08828 0.09542 Eigenvalues --- 0.09953 0.11440 0.11483 0.12243 0.13352 Eigenvalues --- 0.14028 0.15861 0.18371 0.20589 0.22343 Eigenvalues --- 0.23792 0.26153 0.28497 0.29338 0.30056 Eigenvalues --- 0.31451 0.31756 0.33506 0.34962 0.35574 Eigenvalues --- 0.36200 0.36510 0.39186 0.39966 0.40649 Eigenvalues --- 0.43986 0.44945 0.46098 0.50480 0.61730 Eigenvalues --- 0.67914 0.88988 0.940491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48587 0.47681 0.29428 0.22438 0.17793 D26 D36 R16 D35 R22 1 -0.16175 -0.14264 -0.14209 -0.13328 -0.13288 RFO step: Lambda0=2.310788782D-06 Lambda=-6.54315181D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04169804 RMS(Int)= 0.00090223 Iteration 2 RMS(Cart)= 0.00104064 RMS(Int)= 0.00014534 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00014534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07756 -0.00002 0.00000 0.00020 0.00020 2.07776 R2 2.63888 -0.00022 0.00000 0.00049 0.00056 2.63943 R3 2.63520 -0.00014 0.00000 -0.00166 -0.00166 2.63354 R4 2.07801 -0.00001 0.00000 0.00000 0.00000 2.07801 R5 2.63705 -0.00036 0.00000 -0.00099 -0.00093 2.63612 R6 2.08251 0.00008 0.00000 0.00070 0.00070 2.08321 R7 4.08507 0.00143 0.00000 -0.01097 -0.01126 4.07381 R8 4.56289 0.00067 0.00000 -0.02413 -0.02346 4.53943 R9 2.81530 0.00075 0.00000 -0.00167 -0.00134 2.81396 R10 4.80911 0.00024 0.00000 0.00095 0.00095 4.81006 R11 2.08265 0.00000 0.00000 -0.00043 -0.00048 2.08217 R12 4.10825 0.00016 0.00000 0.00860 0.00851 4.11676 R13 2.81259 0.00078 0.00000 0.00074 0.00068 2.81327 R14 4.83609 -0.00001 0.00000 0.02618 0.02627 4.86236 R15 2.06539 -0.00019 0.00000 -0.00045 -0.00045 2.06494 R16 2.66523 -0.00023 0.00000 -0.00023 -0.00027 2.66495 R17 5.36832 0.00021 0.00000 -0.01646 -0.01668 5.35164 R18 5.52257 0.00015 0.00000 -0.07365 -0.07376 5.44880 R19 2.80723 0.00151 0.00000 -0.00269 -0.00268 2.80455 R20 2.06261 0.00033 0.00000 -0.00012 -0.00041 2.06220 R21 5.35895 -0.00003 0.00000 -0.02078 -0.02125 5.33770 R22 5.46146 -0.00165 0.00000 -0.01073 -0.01079 5.45067 R23 2.81455 -0.00096 0.00000 0.00133 0.00139 2.81594 R24 2.12434 0.00007 0.00000 -0.00027 -0.00032 2.12401 R25 2.12873 -0.00001 0.00000 -0.00049 -0.00049 2.12825 R26 2.88069 -0.00189 0.00000 -0.00031 -0.00039 2.88030 R27 4.56483 0.00040 0.00000 -0.03942 -0.03908 4.52575 R28 5.12735 -0.00022 0.00000 -0.15087 -0.15115 4.97620 R29 2.12873 -0.00003 0.00000 -0.00029 -0.00029 2.12844 R30 2.12281 0.00013 0.00000 0.00117 0.00130 2.12412 R31 4.62269 -0.00014 0.00000 -0.06089 -0.06054 4.56215 R32 2.30627 0.00006 0.00000 -0.00012 -0.00012 2.30615 R33 2.66904 -0.00165 0.00000 0.00180 0.00186 2.67090 R34 2.30764 -0.00102 0.00000 0.00059 0.00071 2.30835 R35 2.66233 0.00016 0.00000 0.00024 0.00027 2.66260 A1 2.10203 0.00007 0.00000 -0.00125 -0.00118 2.10085 A2 2.10909 0.00010 0.00000 -0.00047 -0.00041 2.10868 A3 2.06055 -0.00023 0.00000 0.00153 0.00139 2.06194 A4 2.10023 0.00019 0.00000 -0.00026 -0.00023 2.10000 A5 2.06367 -0.00035 0.00000 0.00083 0.00075 2.06442 A6 2.10599 0.00016 0.00000 0.00018 0.00022 2.10621 A7 2.10584 -0.00044 0.00000 -0.00175 -0.00167 2.10417 A8 2.08968 0.00038 0.00000 0.00041 0.00022 2.08989 A9 2.02216 -0.00012 0.00000 -0.00088 -0.00081 2.02136 A10 2.10477 0.00003 0.00000 -0.00041 -0.00034 2.10443 A11 2.08539 0.00001 0.00000 0.00881 0.00860 2.09399 A12 2.02491 -0.00012 0.00000 -0.00402 -0.00395 2.02095 A13 2.20268 -0.00021 0.00000 0.00138 0.00145 2.20413 A14 2.09803 0.00060 0.00000 -0.00025 -0.00012 2.09791 A15 1.86993 -0.00076 0.00000 0.00235 0.00217 1.87211 A16 2.19944 0.00013 0.00000 0.00102 0.00116 2.20060 A17 1.86602 0.00029 0.00000 -0.00104 -0.00117 1.86484 A18 2.11060 -0.00054 0.00000 -0.00193 -0.00187 2.10874 A19 1.92816 0.00061 0.00000 -0.00788 -0.00778 1.92038 A20 1.87225 0.00012 0.00000 0.00136 0.00152 1.87377 A21 1.98114 -0.00037 0.00000 0.00001 -0.00036 1.98078 A22 1.85066 -0.00018 0.00000 0.00452 0.00450 1.85516 A23 1.92580 -0.00053 0.00000 0.00151 0.00152 1.92731 A24 1.90021 0.00037 0.00000 0.00098 0.00110 1.90130 A25 1.98091 0.00017 0.00000 0.00310 0.00268 1.98360 A26 1.87023 -0.00023 0.00000 0.00264 0.00276 1.87300 A27 1.92337 0.00045 0.00000 -0.00294 -0.00288 1.92049 A28 1.90169 0.00011 0.00000 0.00163 0.00172 1.90342 A29 1.92585 -0.00057 0.00000 -0.00271 -0.00258 1.92327 A30 1.85665 0.00008 0.00000 -0.00180 -0.00179 1.85487 A31 2.35738 -0.00015 0.00000 0.00043 0.00045 2.35783 A32 1.90134 0.00033 0.00000 -0.00050 -0.00058 1.90076 A33 2.02446 -0.00018 0.00000 0.00003 0.00006 2.02451 A34 2.35718 -0.00098 0.00000 0.00380 0.00385 2.36102 A35 1.90258 0.00027 0.00000 -0.00013 -0.00024 1.90234 A36 2.02342 0.00071 0.00000 -0.00366 -0.00360 2.01982 A37 1.88407 -0.00008 0.00000 0.00008 0.00002 1.88409 D1 0.00846 0.00002 0.00000 -0.00812 -0.00811 0.00034 D2 -2.95984 0.00001 0.00000 -0.01301 -0.01301 -2.97285 D3 2.98893 -0.00037 0.00000 -0.00950 -0.00952 2.97941 D4 0.02064 -0.00039 0.00000 -0.01439 -0.01442 0.00622 D5 0.03199 -0.00017 0.00000 -0.00409 -0.00405 0.02794 D6 -2.70619 0.00007 0.00000 -0.01559 -0.01563 -2.72182 D7 -2.94780 0.00023 0.00000 -0.00263 -0.00257 -2.95037 D8 0.59720 0.00047 0.00000 -0.01412 -0.01415 0.58305 D9 2.93366 0.00021 0.00000 0.01530 0.01530 2.94897 D10 -0.60448 -0.00033 0.00000 0.00866 0.00866 -0.59583 D11 -0.03404 0.00019 0.00000 0.01044 0.01044 -0.02360 D12 2.71100 -0.00035 0.00000 0.00380 0.00379 2.71479 D13 2.71747 0.00025 0.00000 0.02205 0.02196 2.73943 D14 -1.55610 0.00043 0.00000 0.02408 0.02410 -1.53199 D15 0.54373 0.00075 0.00000 0.02624 0.02629 0.57003 D16 -0.80232 -0.00034 0.00000 0.01550 0.01541 -0.78691 D17 1.20730 -0.00017 0.00000 0.01754 0.01755 1.22485 D18 -2.97606 0.00015 0.00000 0.01969 0.01975 -2.95631 D19 -0.60578 -0.00016 0.00000 0.04807 0.04811 -0.55767 D20 1.49438 -0.00008 0.00000 0.05381 0.05383 1.54821 D21 -2.77567 0.00013 0.00000 0.05163 0.05176 -2.72392 D22 2.92130 0.00003 0.00000 0.03645 0.03642 2.95773 D23 -1.26171 0.00011 0.00000 0.04219 0.04214 -1.21957 D24 0.75141 0.00032 0.00000 0.04001 0.04007 0.79148 D25 0.03602 -0.00025 0.00000 -0.04331 -0.04317 -0.00716 D26 -2.62189 0.00016 0.00000 -0.03855 -0.03858 -2.66048 D27 2.67901 -0.00087 0.00000 -0.03621 -0.03593 2.64309 D28 0.02110 -0.00046 0.00000 -0.03145 -0.03134 -0.01023 D29 -0.49403 -0.00049 0.00000 0.04277 0.04285 -0.45118 D30 2.64139 0.00014 0.00000 0.03380 0.03379 2.67518 D31 3.11041 0.00033 0.00000 0.03569 0.03565 -3.13713 D32 -0.03736 0.00096 0.00000 0.02672 0.02659 -0.01077 D33 -3.14045 -0.00015 0.00000 0.02579 0.02568 -3.11477 D34 0.00179 -0.00021 0.00000 0.02641 0.02631 0.02811 D35 0.45506 0.00003 0.00000 0.02928 0.02898 0.48403 D36 -2.68589 -0.00003 0.00000 0.02990 0.02961 -2.65628 D37 0.04410 -0.00038 0.00000 -0.05081 -0.05086 -0.00677 D38 -2.03817 -0.00027 0.00000 -0.05725 -0.05728 -2.09546 D39 2.21264 -0.00011 0.00000 -0.05448 -0.05467 2.15797 D40 -2.13092 -0.00050 0.00000 -0.04155 -0.04149 -2.17240 D41 2.07000 -0.00039 0.00000 -0.04799 -0.04791 2.02209 D42 0.03763 -0.00023 0.00000 -0.04523 -0.04529 -0.00766 D43 2.12803 -0.00020 0.00000 -0.04841 -0.04842 2.07962 D44 0.04576 -0.00010 0.00000 -0.05485 -0.05484 -0.00908 D45 -1.98661 0.00007 0.00000 -0.05209 -0.05222 -2.03883 D46 0.03839 -0.00108 0.00000 -0.01007 -0.00996 0.02843 D47 -3.10806 -0.00059 0.00000 -0.01712 -0.01708 -3.12513 D48 -0.02521 0.00080 0.00000 -0.00961 -0.00962 -0.03483 D49 3.11690 0.00075 0.00000 -0.00912 -0.00913 3.10777 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.175132 0.001800 NO RMS Displacement 0.041789 0.001200 NO Predicted change in Energy=-1.880625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902142 0.648870 -0.316287 2 1 0 1.370857 1.197383 -1.145953 3 6 0 0.927692 -0.747360 -0.289109 4 1 0 1.417310 -1.309484 -1.097498 5 6 0 0.150399 -1.404218 0.664991 6 1 0 -0.002424 -2.494540 0.609338 7 6 0 0.106329 1.309993 0.617385 8 1 0 -0.087411 2.390605 0.523646 9 6 0 -1.724212 0.594574 -0.322364 10 1 0 -1.505564 1.229143 -1.184659 11 6 0 -1.688727 -0.814906 -0.292954 12 1 0 -1.443426 -1.469306 -1.131080 13 6 0 -0.048504 -0.789181 2.006461 14 1 0 -0.985792 -1.191023 2.479052 15 1 0 0.804424 -1.125905 2.660299 16 6 0 -0.078217 0.734449 1.977890 17 1 0 0.753972 1.130720 2.625217 18 1 0 -1.035717 1.112426 2.429308 19 6 0 -2.712806 1.031584 0.694623 20 6 0 -2.650922 -1.249300 0.758701 21 8 0 -3.135698 2.108803 1.081979 22 8 0 -3.003888 -2.323015 1.222030 23 8 0 -3.269834 -0.111072 1.312440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099502 0.000000 3 C 1.396728 2.170853 0.000000 4 H 2.170447 2.507766 1.099638 0.000000 5 C 2.396496 3.396669 1.394975 2.172650 0.000000 6 H 3.399419 4.312452 2.173698 2.516603 1.102386 7 C 1.393609 2.172803 2.393547 3.394283 2.714985 8 H 2.172175 2.517515 3.396738 4.310795 3.804893 9 C 2.626922 3.259007 2.972286 3.754388 2.912766 10 H 2.624469 2.876857 3.260262 3.872392 3.619117 11 C 2.975868 3.760049 2.617294 3.246440 2.155768 12 H 3.263778 3.877065 2.617694 2.865394 2.402163 13 C 2.892556 3.987322 2.494865 3.471872 1.489085 14 H 3.842320 4.939528 3.394256 4.310528 2.151093 15 H 3.466907 4.495116 2.976155 3.811872 2.118126 16 C 2.496332 3.474552 2.889099 3.984002 2.519893 17 H 2.984390 3.821873 3.471406 4.500358 3.260781 18 H 3.392414 4.310604 3.834524 4.931668 3.294417 19 C 3.773097 4.482356 4.169604 5.074462 3.759249 20 C 4.169282 5.078254 3.762490 4.472092 2.807166 21 O 4.515607 5.109149 5.152542 6.096285 4.828419 22 O 5.143500 6.094173 4.497061 5.094551 3.332268 23 O 4.542648 5.412186 4.537516 5.404934 3.713410 6 7 8 9 10 6 H 0.000000 7 C 3.806095 0.000000 8 H 4.886636 1.101837 0.000000 9 C 3.657219 2.178493 2.573048 0.000000 10 H 4.398144 2.419111 2.505685 1.092719 0.000000 11 C 2.545373 2.926797 3.675098 1.410233 2.237593 12 H 2.481260 3.630891 4.413140 2.234381 2.699695 13 C 2.205068 2.521911 3.508745 3.185310 4.047209 14 H 2.482338 3.303575 4.178368 3.403168 4.421554 15 H 2.594341 3.254909 4.210285 4.272040 5.066162 16 C 3.507855 1.488718 2.204033 2.831966 3.504819 17 H 4.216446 2.117302 2.590721 3.888070 4.430615 18 H 4.170155 2.150899 2.482856 2.883383 3.646249 19 C 4.448258 2.833902 2.961228 1.484102 2.242356 20 C 2.930440 3.764622 4.458222 2.329670 3.351293 21 O 5.588521 3.371155 3.111784 2.501472 2.927249 22 O 3.068159 4.820560 5.586752 3.540487 4.544772 23 O 4.105027 3.728405 4.124124 2.357853 3.338311 11 12 13 14 15 11 C 0.000000 12 H 1.091269 0.000000 13 C 2.824589 3.500363 0.000000 14 H 2.884372 3.649648 1.123979 0.000000 15 H 3.877400 4.421008 1.126221 1.800546 0.000000 16 C 3.186060 4.047965 1.524187 2.186847 2.169253 17 H 4.274104 5.069365 2.170909 2.904933 2.257462 18 H 3.398785 4.416778 2.183918 2.304527 2.906820 19 C 2.331002 3.346486 3.483477 3.332678 4.570509 20 C 1.490132 2.253380 2.922532 2.394925 3.945975 21 O 3.540090 4.534785 4.334022 4.178846 5.336571 22 O 2.509824 2.949744 3.420859 2.633292 4.243222 23 O 2.360629 3.339365 3.364292 2.782827 4.409784 16 17 18 19 20 16 C 0.000000 17 H 1.126323 0.000000 18 H 1.124034 1.800473 0.000000 19 C 2.945526 3.969329 2.414187 0.000000 20 C 3.469941 4.554304 3.313241 2.282622 0.000000 21 O 3.469826 4.297414 2.686630 1.220362 3.408280 22 O 4.298717 5.293273 4.139261 3.408258 1.221525 23 O 3.368108 4.410946 2.781299 1.413379 1.408986 21 22 23 21 O 0.000000 22 O 4.435989 0.000000 23 O 2.235833 2.229707 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299617 -0.716250 -0.652663 2 1 0 -2.907048 -1.281843 -1.373799 3 6 0 -2.300124 0.680359 -0.670943 4 1 0 -2.908585 1.225704 -1.406861 5 6 0 -1.366243 1.352052 0.118138 6 1 0 -1.208985 2.436706 -0.000402 7 6 0 -1.369914 -1.362612 0.159748 8 1 0 -1.210005 -2.449370 0.073546 9 6 0 0.290027 -0.714967 -1.093641 10 1 0 -0.077455 -1.372636 -1.885136 11 6 0 0.280285 0.695154 -1.108550 12 1 0 -0.090841 1.326834 -1.917323 13 6 0 -0.957005 0.776958 1.429308 14 1 0 0.051278 1.174995 1.726394 15 1 0 -1.685015 1.151776 2.202540 16 6 0 -0.954467 -0.747086 1.450024 17 1 0 -1.673703 -1.105359 2.239292 18 1 0 0.058966 -1.129394 1.750433 19 6 0 1.426862 -1.138552 -0.238807 20 6 0 1.409426 1.143992 -0.245949 21 8 0 1.892401 -2.210927 0.111291 22 8 0 1.849689 2.224855 0.114644 23 8 0 2.094913 0.012108 0.237980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198054 0.8851868 0.6777174 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 470.8509184454 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) = -0.501818925884E-01 A.U. after 19 cycles Convg = 0.4713D-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 0.000894840 0.000101729 0.000934394 2 1 -0.000085488 0.000022267 0.000006600 3 6 0.000815318 -0.000757007 0.000139109 4 1 -0.000041226 -0.000003046 -0.000001632 5 6 0.001054692 0.000637291 -0.000557146 6 1 0.000404415 -0.000098790 0.000064735 7 6 -0.000082831 -0.000705975 -0.000590934 8 1 -0.000075948 0.000218047 -0.000210288 9 6 0.001346295 0.000161978 -0.001582939 10 1 -0.000268472 -0.000540330 -0.000417244 11 6 -0.001006848 0.000610481 0.002296109 12 1 -0.000968915 -0.000530521 -0.001041613 13 6 0.000691464 0.001496681 0.000315903 14 1 0.000127356 0.000738275 0.000506545 15 1 -0.000068487 -0.000140544 0.000026805 16 6 0.000024782 -0.001253199 0.000638410 17 1 -0.000064789 -0.000073012 0.000013877 18 1 -0.000008724 -0.000398296 0.000276075 19 6 -0.003770259 -0.002317872 0.000911398 20 6 -0.002599192 -0.000432281 -0.000817312 21 8 0.000142268 0.000002170 0.000196260 22 8 0.000999456 0.000890086 -0.001732967 23 8 0.002540292 0.002371870 0.000625852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770259 RMS 0.001014334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002354756 RMS 0.000625713 Search for a saddle point. Step number 21 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 Eigenvalues --- -0.08817 0.00126 0.00472 0.00507 0.00692 Eigenvalues --- 0.01077 0.01208 0.01256 0.01651 0.01803 Eigenvalues --- 0.02319 0.02515 0.02814 0.02847 0.03209 Eigenvalues --- 0.03491 0.03590 0.03880 0.04186 0.04771 Eigenvalues --- 0.05052 0.05758 0.05996 0.06413 0.06534 Eigenvalues --- 0.06939 0.07704 0.08281 0.08881 0.09563 Eigenvalues --- 0.09953 0.11459 0.11490 0.12300 0.13459 Eigenvalues --- 0.14047 0.15870 0.18412 0.20629 0.22366 Eigenvalues --- 0.23920 0.26128 0.28659 0.29347 0.30171 Eigenvalues --- 0.31458 0.31836 0.33527 0.34965 0.35578 Eigenvalues --- 0.36202 0.36582 0.39196 0.39970 0.40669 Eigenvalues --- 0.44062 0.45024 0.46378 0.50501 0.61827 Eigenvalues --- 0.67936 0.88928 0.940621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49176 0.46895 0.30664 0.21578 0.17574 D26 R16 D36 R22 D35 1 -0.16262 -0.14146 -0.13331 -0.13320 -0.12266 RFO step: Lambda0=1.158271195D-05 Lambda=-4.76733603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01371204 RMS(Int)= 0.00019010 Iteration 2 RMS(Cart)= 0.00024381 RMS(Int)= 0.00006283 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 -0.00003 0.00000 -0.00003 -0.00003 2.07773 R2 2.63943 -0.00037 0.00000 -0.00042 -0.00040 2.63903 R3 2.63354 -0.00011 0.00000 0.00144 0.00145 2.63499 R4 2.07801 -0.00002 0.00000 -0.00031 -0.00031 2.07770 R5 2.63612 -0.00049 0.00000 -0.00083 -0.00082 2.63530 R6 2.08321 -0.00020 0.00000 -0.00104 -0.00102 2.08219 R7 4.07381 0.00172 0.00000 0.02333 0.02330 4.09711 R8 4.53943 0.00093 0.00000 0.02745 0.02752 4.56695 R9 2.81396 0.00132 0.00000 0.00070 0.00072 2.81469 R10 4.81006 0.00044 0.00000 0.02621 0.02617 4.83623 R11 2.08217 0.00026 0.00000 0.00083 0.00083 2.08300 R12 4.11676 0.00098 0.00000 -0.01333 -0.01332 4.10344 R13 2.81327 0.00050 0.00000 0.00246 0.00246 2.81573 R14 4.86236 -0.00003 0.00000 -0.01977 -0.01977 4.84259 R15 2.06494 -0.00004 0.00000 -0.00019 -0.00019 2.06475 R16 2.66495 -0.00029 0.00000 0.00157 0.00161 2.66656 R17 5.35164 0.00050 0.00000 0.00212 0.00207 5.35371 R18 5.44880 -0.00015 0.00000 0.01028 0.01023 5.45904 R19 2.80455 0.00200 0.00000 0.00904 0.00910 2.81365 R20 2.06220 0.00049 0.00000 0.00362 0.00359 2.06579 R21 5.33770 -0.00002 0.00000 0.00451 0.00453 5.34223 R22 5.45067 -0.00117 0.00000 -0.01510 -0.01513 5.43554 R23 2.81594 -0.00111 0.00000 -0.00320 -0.00320 2.81275 R24 2.12401 0.00037 0.00000 0.00068 0.00066 2.12467 R25 2.12825 0.00001 0.00000 -0.00006 -0.00006 2.12819 R26 2.88030 -0.00201 0.00000 -0.00768 -0.00769 2.87261 R27 4.52575 0.00054 0.00000 0.02277 0.02290 4.54865 R28 4.97620 0.00014 0.00000 0.09849 0.09839 5.07459 R29 2.12844 -0.00007 0.00000 -0.00023 -0.00023 2.12821 R30 2.12412 0.00000 0.00000 -0.00098 -0.00096 2.12316 R31 4.56215 -0.00006 0.00000 0.01535 0.01538 4.57753 R32 2.30615 0.00001 0.00000 0.00044 0.00044 2.30659 R33 2.67090 -0.00235 0.00000 -0.01021 -0.01022 2.66067 R34 2.30835 -0.00179 0.00000 -0.00273 -0.00268 2.30567 R35 2.66260 0.00008 0.00000 0.00022 0.00015 2.66275 A1 2.10085 -0.00001 0.00000 0.00076 0.00076 2.10161 A2 2.10868 -0.00006 0.00000 -0.00075 -0.00075 2.10793 A3 2.06194 0.00001 0.00000 -0.00068 -0.00069 2.06125 A4 2.10000 0.00027 0.00000 0.00175 0.00175 2.10176 A5 2.06442 -0.00061 0.00000 -0.00290 -0.00291 2.06151 A6 2.10621 0.00030 0.00000 0.00142 0.00142 2.10763 A7 2.10417 -0.00032 0.00000 -0.00102 -0.00101 2.10316 A8 2.08989 0.00019 0.00000 0.00045 0.00042 2.09031 A9 2.02136 -0.00005 0.00000 -0.00087 -0.00086 2.02050 A10 2.10443 -0.00020 0.00000 -0.00168 -0.00171 2.10273 A11 2.09399 -0.00001 0.00000 -0.00486 -0.00492 2.08908 A12 2.02095 0.00006 0.00000 0.00128 0.00124 2.02220 A13 2.20413 -0.00015 0.00000 -0.00484 -0.00482 2.19931 A14 2.09791 0.00078 0.00000 0.00361 0.00361 2.10152 A15 1.87211 -0.00088 0.00000 -0.00585 -0.00599 1.86612 A16 2.20060 0.00006 0.00000 -0.00090 -0.00088 2.19972 A17 1.86484 0.00016 0.00000 0.00209 0.00193 1.86678 A18 2.10874 -0.00046 0.00000 -0.00759 -0.00755 2.10119 A19 1.92038 0.00099 0.00000 0.00312 0.00313 1.92351 A20 1.87377 -0.00012 0.00000 -0.00063 -0.00065 1.87312 A21 1.98078 -0.00022 0.00000 0.00089 0.00090 1.98168 A22 1.85516 -0.00020 0.00000 -0.00107 -0.00105 1.85411 A23 1.92731 -0.00093 0.00000 -0.00730 -0.00732 1.91999 A24 1.90130 0.00050 0.00000 0.00513 0.00512 1.90642 A25 1.98360 -0.00008 0.00000 -0.00165 -0.00170 1.98189 A26 1.87300 -0.00013 0.00000 -0.00123 -0.00121 1.87179 A27 1.92049 0.00063 0.00000 0.00264 0.00265 1.92315 A28 1.90342 0.00020 0.00000 0.00327 0.00328 1.90669 A29 1.92327 -0.00056 0.00000 -0.00252 -0.00250 1.92078 A30 1.85487 -0.00004 0.00000 -0.00036 -0.00037 1.85450 A31 2.35783 -0.00014 0.00000 -0.00455 -0.00449 2.35334 A32 1.90076 0.00038 0.00000 0.00340 0.00322 1.90398 A33 2.02451 -0.00024 0.00000 0.00129 0.00135 2.02587 A34 2.36102 -0.00170 0.00000 -0.00727 -0.00713 2.35389 A35 1.90234 0.00046 0.00000 0.00136 0.00107 1.90341 A36 2.01982 0.00124 0.00000 0.00591 0.00605 2.02588 A37 1.88409 -0.00008 0.00000 0.00074 0.00032 1.88441 D1 0.00034 0.00005 0.00000 0.00157 0.00158 0.00192 D2 -2.97285 0.00032 0.00000 -0.00035 -0.00035 -2.97320 D3 2.97941 -0.00039 0.00000 -0.00314 -0.00314 2.97628 D4 0.00622 -0.00012 0.00000 -0.00506 -0.00506 0.00116 D5 0.02794 -0.00009 0.00000 -0.00497 -0.00496 0.02298 D6 -2.72182 0.00034 0.00000 0.01024 0.01023 -2.71159 D7 -2.95037 0.00035 0.00000 -0.00039 -0.00038 -2.95074 D8 0.58305 0.00077 0.00000 0.01482 0.01482 0.59787 D9 2.94897 -0.00014 0.00000 0.00265 0.00266 2.95163 D10 -0.59583 -0.00065 0.00000 -0.00163 -0.00163 -0.59746 D11 -0.02360 0.00014 0.00000 0.00069 0.00070 -0.02290 D12 2.71479 -0.00037 0.00000 -0.00359 -0.00359 2.71119 D13 2.73943 0.00028 0.00000 -0.00790 -0.00792 2.73151 D14 -1.53199 0.00048 0.00000 -0.00790 -0.00790 -1.53990 D15 0.57003 0.00089 0.00000 -0.00136 -0.00137 0.56866 D16 -0.78691 -0.00027 0.00000 -0.01204 -0.01207 -0.79898 D17 1.22485 -0.00007 0.00000 -0.01204 -0.01205 1.21280 D18 -2.95631 0.00034 0.00000 -0.00550 -0.00552 -2.96183 D19 -0.55767 -0.00057 0.00000 -0.01796 -0.01795 -0.57563 D20 1.54821 -0.00046 0.00000 -0.01573 -0.01573 1.53248 D21 -2.72392 -0.00026 0.00000 -0.01548 -0.01546 -2.73938 D22 2.95773 -0.00011 0.00000 -0.00288 -0.00288 2.95485 D23 -1.21957 0.00000 0.00000 -0.00066 -0.00066 -1.22023 D24 0.79148 0.00020 0.00000 -0.00040 -0.00039 0.79109 D25 -0.00716 -0.00014 0.00000 0.00815 0.00813 0.00097 D26 -2.66048 0.00049 0.00000 0.02349 0.02349 -2.63699 D27 2.64309 -0.00049 0.00000 -0.00557 -0.00554 2.63755 D28 -0.01023 0.00014 0.00000 0.00977 0.00982 -0.00041 D29 -0.45118 -0.00070 0.00000 -0.00854 -0.00854 -0.45972 D30 2.67518 -0.00008 0.00000 0.00347 0.00343 2.67861 D31 -3.13713 -0.00010 0.00000 0.00680 0.00683 -3.13030 D32 -0.01077 0.00051 0.00000 0.01881 0.01880 0.00803 D33 -3.11477 -0.00020 0.00000 -0.03897 -0.03900 3.12942 D34 0.02811 -0.00076 0.00000 -0.03544 -0.03543 -0.00733 D35 0.48403 0.00023 0.00000 -0.02666 -0.02672 0.45731 D36 -2.65628 -0.00033 0.00000 -0.02313 -0.02316 -2.67943 D37 -0.00677 -0.00010 0.00000 0.01150 0.01152 0.00475 D38 -2.09546 -0.00002 0.00000 0.01184 0.01186 -2.08360 D39 2.15797 0.00024 0.00000 0.01181 0.01182 2.16980 D40 -2.17240 -0.00052 0.00000 0.01240 0.01240 -2.16001 D41 2.02209 -0.00044 0.00000 0.01274 0.01274 2.03483 D42 -0.00766 -0.00019 0.00000 0.01270 0.01270 0.00504 D43 2.07962 -0.00004 0.00000 0.01484 0.01485 2.09446 D44 -0.00908 0.00003 0.00000 0.01518 0.01519 0.00611 D45 -2.03883 0.00029 0.00000 0.01514 0.01515 -2.02368 D46 0.02843 -0.00100 0.00000 -0.04107 -0.04105 -0.01262 D47 -3.12513 -0.00052 0.00000 -0.03169 -0.03166 3.12640 D48 -0.03483 0.00108 0.00000 0.04718 0.04719 0.01236 D49 3.10777 0.00064 0.00000 0.04995 0.05001 -3.12541 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.074531 0.001800 NO RMS Displacement 0.013747 0.001200 NO Predicted change in Energy=-2.396241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908805 0.648742 -0.315051 2 1 0 1.378323 1.199396 -1.142823 3 6 0 0.940305 -0.747129 -0.286727 4 1 0 1.436451 -1.309239 -1.090909 5 6 0 0.161184 -1.402869 0.666015 6 1 0 0.014017 -2.493584 0.613568 7 6 0 0.101120 1.306414 0.611984 8 1 0 -0.095786 2.386613 0.515008 9 6 0 -1.726613 0.594886 -0.319837 10 1 0 -1.517523 1.222491 -1.189442 11 6 0 -1.695145 -0.815484 -0.287748 12 1 0 -1.456511 -1.472688 -1.128076 13 6 0 -0.043116 -0.785668 2.006104 14 1 0 -0.985468 -1.180023 2.475756 15 1 0 0.803849 -1.127119 2.665171 16 6 0 -0.073226 0.733865 1.976517 17 1 0 0.762937 1.134242 2.615937 18 1 0 -1.027543 1.109274 2.435495 19 6 0 -2.718030 1.029592 0.702415 20 6 0 -2.666284 -1.247812 0.754095 21 8 0 -3.143017 2.107879 1.085218 22 8 0 -3.043328 -2.325089 1.185341 23 8 0 -3.255413 -0.107450 1.335447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396515 2.171111 0.000000 4 H 2.171188 2.509845 1.099472 0.000000 5 C 2.393854 3.394864 1.394540 2.172983 0.000000 6 H 3.396644 4.310955 2.172243 2.516194 1.101847 7 C 1.394375 2.173027 2.393523 3.394789 2.710487 8 H 2.172187 2.516125 3.396558 4.311154 3.801186 9 C 2.635973 3.268542 2.985725 3.771634 2.920052 10 H 2.642124 2.896313 3.276464 3.891701 3.626747 11 C 2.987517 3.773208 2.636336 3.270437 2.168096 12 H 3.279664 3.895707 2.641785 2.897814 2.416728 13 C 2.889887 3.984558 2.495129 3.471992 1.489467 14 H 3.836829 4.933888 3.395189 4.313176 2.153981 15 H 3.470796 4.499279 2.979382 3.813331 2.117943 16 C 2.494577 3.471886 2.888401 3.982775 2.517538 17 H 2.974504 3.809359 3.463592 4.490537 3.255954 18 H 3.395149 4.312849 3.837858 4.935180 3.294692 19 C 3.786056 4.495981 4.185517 5.093708 3.769358 20 C 4.185840 5.093718 3.787014 4.498917 2.833086 21 O 4.528476 5.121721 5.167864 6.114226 4.839300 22 O 5.168579 6.115009 4.530593 5.126567 3.374772 23 O 4.542762 5.414903 4.543642 5.417111 3.714752 6 7 8 9 10 6 H 0.000000 7 C 3.800996 0.000000 8 H 4.882427 1.102274 0.000000 9 C 3.666017 2.171445 2.562587 0.000000 10 H 4.405187 2.423259 2.506325 1.092620 0.000000 11 C 2.559223 2.922077 3.668214 1.411085 2.235608 12 H 2.497600 3.630073 4.409706 2.236306 2.696568 13 C 2.204404 2.518170 3.505640 3.185921 4.051924 14 H 2.488404 3.291912 4.166168 3.393367 4.414616 15 H 2.588462 3.260596 4.216498 4.275373 5.076168 16 C 3.504521 1.490019 2.206376 2.833063 3.513978 17 H 4.210876 2.117420 2.592246 3.886841 4.437250 18 H 4.169515 2.153586 2.487576 2.888798 3.659654 19 C 4.459231 2.834152 2.958512 1.488918 2.248900 20 C 2.959005 3.768659 4.457989 2.330632 3.346548 21 O 5.600248 3.375014 3.112628 2.503902 2.932613 22 O 3.114912 4.837779 5.597990 3.539145 4.533541 23 O 4.111437 3.713317 4.108128 2.360184 3.341267 11 12 13 14 15 11 C 0.000000 12 H 1.093168 0.000000 13 C 2.826985 3.506104 0.000000 14 H 2.876366 3.646250 1.124330 0.000000 15 H 3.880956 4.429150 1.126192 1.800092 0.000000 16 C 3.187161 4.052265 1.520119 2.178163 2.169508 17 H 4.274924 5.073427 2.169717 2.903858 2.262267 18 H 3.400947 4.421491 2.178137 2.290038 2.899690 19 C 2.330455 3.347168 3.485676 3.320980 4.572466 20 C 1.488441 2.248709 2.943147 2.407042 3.963408 21 O 3.539409 4.534692 4.339359 4.171200 5.342210 22 O 2.503297 2.931975 3.470554 2.685356 4.292529 23 O 2.360193 3.341986 3.350913 2.757420 4.391526 16 17 18 19 20 16 C 0.000000 17 H 1.126200 0.000000 18 H 1.123528 1.799722 0.000000 19 C 2.950556 3.973619 2.422326 0.000000 20 C 3.485012 4.571672 3.326926 2.278578 0.000000 21 O 3.479360 4.306686 2.701054 1.220596 3.405521 22 O 4.336435 5.338654 4.173862 3.404837 1.220107 23 O 3.353371 4.396429 2.766574 1.407968 1.409066 21 22 23 21 O 0.000000 22 O 4.435218 0.000000 23 O 2.232248 2.232808 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308929 0.701260 -0.662155 2 1 0 2.917095 1.259988 -1.387984 3 6 0 2.309939 -0.695250 -0.665401 4 1 0 2.920245 -1.249851 -1.392575 5 6 0 1.374072 -1.354968 0.130631 6 1 0 1.217570 -2.440672 0.026608 7 6 0 1.373016 1.355509 0.138038 8 1 0 1.214281 2.441740 0.038470 9 6 0 -0.290976 0.706098 -1.096695 10 1 0 0.068516 1.348475 -1.904121 11 6 0 -0.290874 -0.704988 -1.096610 12 1 0 0.069569 -1.348093 -1.903773 13 6 0 0.965279 -0.763949 1.435276 14 1 0 -0.048071 -1.147824 1.735073 15 1 0 1.687075 -1.139003 2.214155 16 6 0 0.968099 0.756158 1.440719 17 1 0 1.695965 1.123243 2.217756 18 1 0 -0.041282 1.142167 1.748063 19 6 0 -1.427720 1.139416 -0.238252 20 6 0 -1.426614 -1.139161 -0.238097 21 8 0 -1.889712 2.217915 0.098286 22 8 0 -1.888503 -2.217303 0.097953 23 8 0 -2.081767 0.000523 0.269212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217009 0.8791973 0.6743571 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 470.5073105251 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) = -0.504044192392E-01 A.U. after 19 cycles Convg = 0.4240D-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 0.000012928 0.000023022 -0.000013122 2 1 -0.000001870 -0.000000481 0.000003110 3 6 0.000104527 -0.000141836 0.000109253 4 1 -0.000038335 0.000004487 -0.000028830 5 6 -0.000191648 0.000075971 -0.000092950 6 1 0.000004717 -0.000311748 -0.000138660 7 6 -0.000393503 -0.000037822 -0.000026252 8 1 -0.000038970 -0.000054402 -0.000005240 9 6 -0.000070335 -0.000685970 0.000343153 10 1 -0.000057400 -0.000086582 0.000062776 11 6 0.000329048 0.000539333 -0.000357407 12 1 -0.000339387 0.000349230 0.000150778 13 6 0.000061366 -0.001049945 0.000426268 14 1 0.000148570 -0.000046445 0.000070831 15 1 0.000063069 0.000048299 0.000031787 16 6 0.000253603 0.001370556 -0.000248443 17 1 0.000067298 -0.000059995 0.000081171 18 1 -0.000362740 0.000116859 0.000129103 19 6 0.000745913 0.000952357 -0.000777950 20 6 0.000389862 0.000226595 -0.000855648 21 8 0.000076560 0.000199076 -0.000078670 22 8 -0.000210584 -0.000908796 0.000299255 23 8 -0.000552690 -0.000521765 0.000915688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370556 RMS 0.000393925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242064 RMS 0.000242525 Search for a saddle point. Step number 22 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 Eigenvalues --- -0.08797 0.00151 0.00223 0.00677 0.00759 Eigenvalues --- 0.00988 0.01210 0.01268 0.01642 0.01814 Eigenvalues --- 0.02317 0.02560 0.02801 0.02823 0.03216 Eigenvalues --- 0.03496 0.03589 0.03880 0.04140 0.04784 Eigenvalues --- 0.05030 0.05732 0.06074 0.06440 0.06545 Eigenvalues --- 0.06972 0.07748 0.08291 0.08871 0.09605 Eigenvalues --- 0.09963 0.11466 0.11505 0.12350 0.13497 Eigenvalues --- 0.14045 0.15885 0.18694 0.21004 0.22385 Eigenvalues --- 0.24238 0.26316 0.28723 0.29352 0.30259 Eigenvalues --- 0.31471 0.31931 0.33532 0.34968 0.35585 Eigenvalues --- 0.36202 0.36653 0.39232 0.39978 0.40673 Eigenvalues --- 0.44088 0.45053 0.46465 0.50515 0.61838 Eigenvalues --- 0.67955 0.89177 0.940801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49089 0.46604 0.30356 0.21487 0.18010 D26 R16 D36 R22 D35 1 -0.16606 -0.14223 -0.13743 -0.13075 -0.12627 RFO step: Lambda0=3.375271894D-07 Lambda=-9.36953052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349172 RMS(Int)= 0.00013890 Iteration 2 RMS(Cart)= 0.00016652 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00026 0.00026 2.07799 R2 2.63903 0.00017 0.00000 0.00083 0.00084 2.63987 R3 2.63499 0.00012 0.00000 -0.00015 -0.00014 2.63484 R4 2.07770 0.00000 0.00000 0.00012 0.00012 2.07782 R5 2.63530 -0.00004 0.00000 0.00010 0.00010 2.63540 R6 2.08219 0.00023 0.00000 0.00142 0.00143 2.08362 R7 4.09711 -0.00023 0.00000 0.00584 0.00584 4.10295 R8 4.56695 0.00002 0.00000 0.01592 0.01598 4.58293 R9 2.81469 0.00016 0.00000 -0.00009 -0.00005 2.81463 R10 4.83623 0.00016 0.00000 0.00996 0.00995 4.84618 R11 2.08300 -0.00006 0.00000 0.00043 0.00044 2.08343 R12 4.10344 -0.00026 0.00000 -0.00570 -0.00570 4.09773 R13 2.81573 -0.00013 0.00000 -0.00117 -0.00118 2.81455 R14 4.84259 0.00002 0.00000 0.00387 0.00385 4.84644 R15 2.06475 -0.00011 0.00000 0.00043 0.00043 2.06518 R16 2.66656 -0.00070 0.00000 -0.00698 -0.00697 2.65960 R17 5.35371 -0.00007 0.00000 0.00352 0.00349 5.35720 R18 5.45904 0.00033 0.00000 0.00036 0.00037 5.45941 R19 2.81365 -0.00048 0.00000 -0.00647 -0.00645 2.80720 R20 2.06579 -0.00041 0.00000 -0.00242 -0.00244 2.06334 R21 5.34223 0.00011 0.00000 0.02426 0.02423 5.36646 R22 5.43554 0.00036 0.00000 0.04844 0.04843 5.48398 R23 2.81275 -0.00014 0.00000 -0.00127 -0.00128 2.81147 R24 2.12467 -0.00013 0.00000 -0.00302 -0.00303 2.12165 R25 2.12819 0.00005 0.00000 -0.00021 -0.00021 2.12798 R26 2.87261 0.00122 0.00000 0.01429 0.01429 2.88690 R27 4.54865 -0.00013 0.00000 0.06931 0.06928 4.61793 R28 5.07459 0.00013 0.00000 0.11546 0.11547 5.19006 R29 2.12821 0.00007 0.00000 -0.00043 -0.00043 2.12778 R30 2.12316 0.00022 0.00000 0.00264 0.00265 2.12581 R31 4.57753 -0.00033 0.00000 -0.01405 -0.01400 4.56353 R32 2.30659 0.00012 0.00000 -0.00053 -0.00053 2.30607 R33 2.66067 0.00124 0.00000 0.01313 0.01311 2.67378 R34 2.30567 0.00092 0.00000 0.00132 0.00131 2.30698 R35 2.66275 0.00065 0.00000 0.00558 0.00555 2.66830 A1 2.10161 -0.00009 0.00000 -0.00177 -0.00177 2.09984 A2 2.10793 -0.00008 0.00000 -0.00103 -0.00103 2.10690 A3 2.06125 0.00016 0.00000 0.00238 0.00238 2.06363 A4 2.10176 -0.00006 0.00000 -0.00173 -0.00173 2.10003 A5 2.06151 0.00009 0.00000 0.00118 0.00118 2.06269 A6 2.10763 -0.00004 0.00000 -0.00026 -0.00026 2.10737 A7 2.10316 -0.00008 0.00000 -0.00067 -0.00066 2.10250 A8 2.09031 -0.00010 0.00000 -0.00232 -0.00235 2.08797 A9 2.02050 0.00019 0.00000 0.00316 0.00316 2.02366 A10 2.10273 0.00003 0.00000 -0.00099 -0.00098 2.10174 A11 2.08908 -0.00002 0.00000 0.00236 0.00235 2.09143 A12 2.02220 -0.00001 0.00000 -0.00156 -0.00155 2.02065 A13 2.19931 -0.00021 0.00000 -0.00150 -0.00149 2.19782 A14 2.10152 -0.00021 0.00000 -0.00212 -0.00209 2.09943 A15 1.86612 0.00041 0.00000 0.00580 0.00574 1.87186 A16 2.19972 -0.00022 0.00000 -0.00484 -0.00482 2.19490 A17 1.86678 0.00029 0.00000 0.00133 0.00124 1.86801 A18 2.10119 -0.00011 0.00000 -0.00079 -0.00076 2.10042 A19 1.92351 -0.00014 0.00000 -0.00006 -0.00005 1.92346 A20 1.87312 0.00006 0.00000 -0.00044 -0.00042 1.87270 A21 1.98168 -0.00002 0.00000 0.00075 0.00071 1.98239 A22 1.85411 0.00004 0.00000 0.00465 0.00464 1.85874 A23 1.91999 0.00011 0.00000 -0.00115 -0.00113 1.91885 A24 1.90642 -0.00004 0.00000 -0.00350 -0.00349 1.90293 A25 1.98189 -0.00015 0.00000 -0.00254 -0.00256 1.97934 A26 1.87179 0.00015 0.00000 0.00450 0.00449 1.87628 A27 1.92315 -0.00001 0.00000 0.00289 0.00287 1.92602 A28 1.90669 -0.00004 0.00000 -0.00147 -0.00146 1.90523 A29 1.92078 0.00006 0.00000 -0.00312 -0.00312 1.91766 A30 1.85450 0.00001 0.00000 0.00007 0.00007 1.85457 A31 2.35334 -0.00011 0.00000 0.00128 0.00133 2.35467 A32 1.90398 -0.00023 0.00000 -0.00338 -0.00347 1.90050 A33 2.02587 0.00033 0.00000 0.00210 0.00215 2.02801 A34 2.35389 -0.00005 0.00000 0.00146 0.00151 2.35540 A35 1.90341 -0.00014 0.00000 -0.00089 -0.00102 1.90238 A36 2.02588 0.00019 0.00000 -0.00061 -0.00056 2.02531 A37 1.88441 -0.00033 0.00000 -0.00331 -0.00352 1.88089 D1 0.00192 -0.00001 0.00000 -0.00578 -0.00579 -0.00387 D2 -2.97320 0.00008 0.00000 -0.00034 -0.00037 -2.97356 D3 2.97628 -0.00006 0.00000 -0.00864 -0.00864 2.96764 D4 0.00116 0.00003 0.00000 -0.00320 -0.00322 -0.00206 D5 0.02298 0.00003 0.00000 -0.00571 -0.00573 0.01726 D6 -2.71159 0.00004 0.00000 -0.00485 -0.00487 -2.71646 D7 -2.95074 0.00008 0.00000 -0.00277 -0.00279 -2.95353 D8 0.59787 0.00008 0.00000 -0.00191 -0.00193 0.59594 D9 2.95163 -0.00013 0.00000 -0.00054 -0.00053 2.95111 D10 -0.59746 -0.00005 0.00000 0.00063 0.00063 -0.59683 D11 -0.02290 -0.00004 0.00000 0.00507 0.00507 -0.01783 D12 2.71119 0.00005 0.00000 0.00623 0.00622 2.71742 D13 2.73151 0.00001 0.00000 0.00754 0.00754 2.73905 D14 -1.53990 0.00002 0.00000 0.01277 0.01278 -1.52712 D15 0.56866 -0.00001 0.00000 0.00854 0.00854 0.57720 D16 -0.79898 0.00003 0.00000 0.00785 0.00785 -0.79113 D17 1.21280 0.00004 0.00000 0.01309 0.01309 1.22589 D18 -2.96183 0.00001 0.00000 0.00886 0.00885 -2.95297 D19 -0.57563 0.00001 0.00000 0.01269 0.01269 -0.56294 D20 1.53248 -0.00004 0.00000 0.01238 0.01237 1.54485 D21 -2.73938 0.00005 0.00000 0.01644 0.01646 -2.72293 D22 2.95485 0.00000 0.00000 0.01344 0.01343 2.96828 D23 -1.22023 -0.00004 0.00000 0.01312 0.01311 -1.20711 D24 0.79109 0.00004 0.00000 0.01719 0.01720 0.80829 D25 0.00097 -0.00007 0.00000 -0.00594 -0.00593 -0.00496 D26 -2.63699 0.00003 0.00000 0.00259 0.00260 -2.63439 D27 2.63755 -0.00011 0.00000 -0.00184 -0.00183 2.63572 D28 -0.00041 -0.00001 0.00000 0.00669 0.00670 0.00629 D29 -0.45972 -0.00005 0.00000 0.01645 0.01645 -0.44326 D30 2.67861 0.00002 0.00000 0.01728 0.01729 2.69590 D31 -3.13030 0.00000 0.00000 0.01259 0.01261 -3.11770 D32 0.00803 0.00008 0.00000 0.01342 0.01344 0.02147 D33 3.12942 0.00006 0.00000 -0.03562 -0.03565 3.09376 D34 -0.00733 -0.00006 0.00000 -0.02475 -0.02482 -0.03214 D35 0.45731 0.00019 0.00000 -0.02622 -0.02622 0.43108 D36 -2.67943 0.00007 0.00000 -0.01535 -0.01539 -2.69482 D37 0.00475 0.00001 0.00000 -0.01462 -0.01463 -0.00988 D38 -2.08360 -0.00004 0.00000 -0.01765 -0.01765 -2.10125 D39 2.16980 -0.00006 0.00000 -0.01510 -0.01513 2.15466 D40 -2.16001 0.00013 0.00000 -0.01421 -0.01422 -2.17422 D41 2.03483 0.00008 0.00000 -0.01724 -0.01724 2.01759 D42 0.00504 0.00006 0.00000 -0.01469 -0.01472 -0.00968 D43 2.09446 0.00004 0.00000 -0.01714 -0.01715 2.07732 D44 0.00611 -0.00001 0.00000 -0.02017 -0.02017 -0.01406 D45 -2.02368 -0.00003 0.00000 -0.01763 -0.01765 -2.04133 D46 -0.01262 -0.00011 0.00000 -0.02891 -0.02888 -0.04150 D47 3.12640 -0.00005 0.00000 -0.02825 -0.02822 3.09818 D48 0.01236 0.00011 0.00000 0.03311 0.03309 0.04545 D49 -3.12541 0.00001 0.00000 0.04168 0.04162 -3.08379 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.060575 0.001800 NO RMS Displacement 0.013494 0.001200 NO Predicted change in Energy=-4.848571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900038 0.646883 -0.313678 2 1 0 1.363638 1.196068 -1.145933 3 6 0 0.932532 -0.749409 -0.285389 4 1 0 1.418683 -1.309921 -1.096844 5 6 0 0.161767 -1.406903 0.673002 6 1 0 0.015513 -2.498475 0.619967 7 6 0 0.097230 1.307019 0.615725 8 1 0 -0.096418 2.387990 0.518157 9 6 0 -1.722893 0.591287 -0.320737 10 1 0 -1.510237 1.218036 -1.190380 11 6 0 -1.692425 -0.815433 -0.289386 12 1 0 -1.456046 -1.467473 -1.132689 13 6 0 -0.031464 -0.787878 2.013861 14 1 0 -0.963803 -1.187743 2.494870 15 1 0 0.828907 -1.116824 2.661637 16 6 0 -0.075428 0.738831 1.981611 17 1 0 0.753904 1.146129 2.625142 18 1 0 -1.036593 1.103467 2.438422 19 6 0 -2.709406 1.033350 0.698133 20 6 0 -2.669083 -1.249437 0.745615 21 8 0 -3.137968 2.113490 1.070704 22 8 0 -3.072026 -2.327305 1.153286 23 8 0 -3.238437 -0.106509 1.348364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099626 0.000000 3 C 1.396957 2.170546 0.000000 4 H 2.170581 2.507074 1.099534 0.000000 5 C 2.395124 3.395361 1.394593 2.172923 0.000000 6 H 3.398140 4.311089 2.172516 2.515748 1.102602 7 C 1.394299 2.172449 2.395544 3.395217 2.715294 8 H 2.171711 2.514287 3.398191 4.310256 3.806817 9 C 2.623530 3.251674 2.974895 3.753190 2.920997 10 H 2.627594 2.874303 3.264502 3.870128 3.627410 11 C 2.976546 3.757570 2.625790 3.251999 2.171188 12 H 3.269925 3.878819 2.634167 2.879266 2.425181 13 C 2.888542 3.983296 2.493455 3.471590 1.489441 14 H 3.837668 4.935076 3.393827 4.311795 2.152706 15 H 3.459512 4.486980 2.971648 3.809370 2.117520 16 C 2.495665 3.472968 2.893118 3.988313 2.524460 17 H 2.984505 3.820376 3.477954 4.508580 3.267944 18 H 3.396036 4.314774 3.837935 4.934665 3.294652 19 C 3.768449 4.474008 4.172441 5.074838 3.768170 20 C 4.178128 5.081465 3.779501 4.484211 2.836156 21 O 4.513639 5.100940 5.157921 6.097628 4.841444 22 O 5.174463 6.113565 4.538284 5.124902 3.396355 23 O 4.522937 5.394193 4.525423 5.395925 3.702503 6 7 8 9 10 6 H 0.000000 7 C 3.806373 0.000000 8 H 4.888807 1.102506 0.000000 9 C 3.667916 2.168428 2.564626 0.000000 10 H 4.406555 2.419480 2.507345 1.092848 0.000000 11 C 2.564489 2.920084 3.668963 1.407399 2.231587 12 H 2.510031 3.628694 4.408909 2.229117 2.686675 13 C 2.207099 2.521892 3.511052 3.195837 4.059264 14 H 2.488441 3.298608 4.176795 3.415963 4.434798 15 H 2.595955 3.255168 4.211229 4.280640 5.075550 16 C 3.513189 1.489394 2.204963 2.834910 3.514235 17 H 4.224818 2.120110 2.589334 3.888519 4.437310 18 H 4.169855 2.156203 2.494262 2.888995 3.661375 19 C 4.461512 2.821151 2.948753 1.485505 2.244682 20 C 2.963603 3.768929 4.461078 2.328228 3.343565 21 O 5.605160 3.365101 3.103495 2.501129 2.926405 22 O 3.137933 4.851954 5.611741 3.537100 4.527847 23 O 4.103688 3.696146 4.096835 2.360019 3.344595 11 12 13 14 15 11 C 0.000000 12 H 1.091875 0.000000 13 C 2.839806 3.520235 0.000000 14 H 2.901997 3.671476 1.122728 0.000000 15 H 3.893133 4.443070 1.126080 1.801846 0.000000 16 C 3.191841 4.058663 1.527683 2.182735 2.173411 17 H 4.280973 5.082922 2.175053 2.900767 2.264490 18 H 3.399004 4.420238 2.183512 2.293061 2.908540 19 C 2.329688 3.343193 3.495624 3.347932 4.582385 20 C 1.487766 2.246559 2.962857 2.443702 3.990571 21 O 3.538082 4.528476 4.354061 4.201592 5.357433 22 O 2.504068 2.928547 3.515031 2.746461 4.354040 23 O 2.361133 3.344363 3.345419 2.767219 4.391891 16 17 18 19 20 16 C 0.000000 17 H 1.125974 0.000000 18 H 1.124932 1.800712 0.000000 19 C 2.944808 3.964921 2.414917 0.000000 20 C 3.493987 4.581289 3.326676 2.283637 0.000000 21 O 3.478302 4.301016 2.703068 1.220317 3.410983 22 O 4.366567 5.372974 4.191033 3.410668 1.220802 23 O 3.334700 4.374706 2.738684 1.414904 1.412003 21 22 23 21 O 0.000000 22 O 4.442051 0.000000 23 O 2.239550 2.235549 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299220 0.686639 -0.676701 2 1 0 2.900452 1.237722 -1.414268 3 6 0 2.295593 -0.710305 -0.672241 4 1 0 2.890977 -1.269327 -1.408440 5 6 0 1.368801 -1.363975 0.139339 6 1 0 1.208354 -2.450456 0.041629 7 6 0 1.374850 1.351289 0.128190 8 1 0 1.223251 2.438295 0.023529 9 6 0 -0.290348 0.697604 -1.097327 10 1 0 0.070777 1.333194 -1.909689 11 6 0 -0.296691 -0.709764 -1.090377 12 1 0 0.055085 -1.353415 -1.899177 13 6 0 0.980409 -0.762719 1.445507 14 1 0 -0.024837 -1.146819 1.765610 15 1 0 1.720265 -1.124111 2.213665 16 6 0 0.976255 0.764939 1.438003 17 1 0 1.702613 1.140310 2.212159 18 1 0 -0.036525 1.146122 1.745330 19 6 0 -1.415068 1.147440 -0.237457 20 6 0 -1.433829 -1.136110 -0.230963 21 8 0 -1.872749 2.231717 0.085106 22 8 0 -1.920043 -2.210083 0.086112 23 8 0 -2.065403 0.010649 0.298008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168380 0.8800832 0.6748137 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 470.3723432558 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) = -0.502748504830E-01 A.U. after 14 cycles Convg = 0.9945D-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 0.000446770 0.000023842 0.000211308 2 1 0.000024466 0.000015216 0.000060822 3 6 -0.000053511 -0.000209552 0.000245524 4 1 0.000133397 -0.000027482 0.000097531 5 6 0.000560187 0.000752808 -0.000451831 6 1 -0.000093017 0.000342553 0.000030285 7 6 0.000811560 -0.000140954 0.000338281 8 1 -0.000217118 -0.000149479 -0.000132578 9 6 0.000408835 0.002948234 -0.001460203 10 1 -0.000051042 0.000017230 -0.000203292 11 6 -0.000937810 -0.002434894 -0.000016688 12 1 0.000287731 -0.000673697 -0.000351585 13 6 0.000172685 0.003479116 -0.000258948 14 1 -0.000600718 -0.000065024 0.000177901 15 1 -0.000175784 0.000039835 0.000034720 16 6 -0.000517386 -0.003693854 0.000122688 17 1 0.000000894 -0.000220988 -0.000241433 18 1 0.000562804 -0.000200491 -0.000393118 19 6 -0.001831954 -0.003251863 0.003199709 20 6 -0.001226868 0.001486988 0.001873851 21 8 -0.000110416 -0.000632910 0.000315860 22 8 0.000923980 0.000860302 0.000060302 23 8 0.001482315 0.001735062 -0.003259105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693854 RMS 0.001188678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003939291 RMS 0.000717737 Search for a saddle point. Step number 23 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.08810 -0.00549 0.00251 0.00653 0.00810 Eigenvalues --- 0.01083 0.01212 0.01272 0.01640 0.01821 Eigenvalues --- 0.02326 0.02558 0.02811 0.02838 0.03215 Eigenvalues --- 0.03496 0.03592 0.03875 0.04167 0.04801 Eigenvalues --- 0.05027 0.05740 0.06104 0.06447 0.06546 Eigenvalues --- 0.06984 0.07729 0.08293 0.08858 0.09569 Eigenvalues --- 0.09947 0.11466 0.11510 0.12389 0.13498 Eigenvalues --- 0.14041 0.15886 0.18829 0.21539 0.22372 Eigenvalues --- 0.24564 0.26480 0.28782 0.29393 0.30270 Eigenvalues --- 0.31451 0.31975 0.33533 0.34962 0.35590 Eigenvalues --- 0.36201 0.36687 0.39247 0.39984 0.40673 Eigenvalues --- 0.44104 0.45035 0.46471 0.50519 0.61841 Eigenvalues --- 0.67957 0.89235 0.940901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49354 0.46438 0.30784 0.21314 0.17882 D26 R16 D36 D35 R22 1 -0.16379 -0.14014 -0.13764 -0.12811 -0.12358 RFO step: Lambda0=1.739112783D-06 Lambda=-5.56372830D-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)= 0.02973742 RMS(Int)= 0.00035979 Iteration 2 RMS(Cart)= 0.00048178 RMS(Int)= 0.00008390 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07799 -0.00003 0.00000 -0.00020 -0.00020 2.07779 R2 2.63987 -0.00053 0.00000 -0.00173 -0.00172 2.63815 R3 2.63484 -0.00018 0.00000 -0.00034 -0.00035 2.63450 R4 2.07782 0.00000 0.00000 -0.00028 -0.00028 2.07753 R5 2.63540 -0.00055 0.00000 0.00195 0.00198 2.63738 R6 2.08362 -0.00013 0.00000 -0.00106 -0.00108 2.08253 R7 4.10295 0.00059 0.00000 -0.03425 -0.03443 4.06852 R8 4.58293 0.00031 0.00000 0.00830 0.00866 4.59159 R9 2.81463 0.00027 0.00000 0.00305 0.00321 2.81784 R10 4.84618 -0.00036 0.00000 -0.03809 -0.03805 4.80813 R11 2.08343 0.00007 0.00000 0.00035 0.00029 2.08373 R12 4.09773 0.00131 0.00000 0.04386 0.04372 4.14146 R13 2.81455 0.00006 0.00000 0.00015 0.00014 2.81469 R14 4.84644 -0.00031 0.00000 0.05231 0.05241 4.89885 R15 2.06518 0.00016 0.00000 -0.00187 -0.00187 2.06331 R16 2.65960 0.00247 0.00000 0.01850 0.01851 2.67810 R17 5.35720 0.00037 0.00000 -0.00028 -0.00036 5.35684 R18 5.45941 -0.00113 0.00000 -0.05481 -0.05489 5.40452 R19 2.80720 0.00162 0.00000 0.00734 0.00733 2.81453 R20 2.06334 0.00060 0.00000 0.00288 0.00271 2.06605 R21 5.36646 0.00015 0.00000 0.02350 0.02330 5.38975 R22 5.48398 -0.00016 0.00000 0.07403 0.07396 5.55794 R23 2.81147 0.00016 0.00000 0.00369 0.00374 2.81521 R24 2.12165 0.00029 0.00000 0.00195 0.00192 2.12357 R25 2.12798 -0.00013 0.00000 0.00076 0.00076 2.12874 R26 2.88690 -0.00388 0.00000 -0.02498 -0.02501 2.86189 R27 4.61793 -0.00027 0.00000 0.10701 0.10716 4.72509 R28 5.19006 -0.00048 0.00000 0.17587 0.17573 5.36579 R29 2.12778 -0.00022 0.00000 0.00001 0.00001 2.12780 R30 2.12581 -0.00033 0.00000 -0.00086 -0.00077 2.12504 R31 4.56353 0.00036 0.00000 -0.05581 -0.05560 4.50793 R32 2.30607 -0.00042 0.00000 0.00112 0.00112 2.30718 R33 2.67378 -0.00394 0.00000 -0.02391 -0.02391 2.64987 R34 2.30698 -0.00083 0.00000 -0.00008 -0.00001 2.30697 R35 2.66830 -0.00210 0.00000 -0.01388 -0.01386 2.65444 A1 2.09984 0.00022 0.00000 0.00137 0.00138 2.10122 A2 2.10690 0.00017 0.00000 -0.00023 -0.00020 2.10670 A3 2.06363 -0.00039 0.00000 -0.00111 -0.00115 2.06248 A4 2.10003 0.00022 0.00000 0.00307 0.00308 2.10311 A5 2.06269 -0.00038 0.00000 -0.00399 -0.00401 2.05868 A6 2.10737 0.00018 0.00000 0.00093 0.00092 2.10829 A7 2.10250 -0.00008 0.00000 -0.00093 -0.00103 2.10147 A8 2.08797 0.00016 0.00000 -0.00546 -0.00560 2.08237 A9 2.02366 -0.00020 0.00000 -0.00246 -0.00252 2.02115 A10 2.10174 -0.00009 0.00000 -0.00302 -0.00299 2.09875 A11 2.09143 -0.00006 0.00000 0.00229 0.00223 2.09366 A12 2.02065 0.00006 0.00000 0.00224 0.00225 2.02290 A13 2.19782 0.00071 0.00000 0.00104 0.00109 2.19891 A14 2.09943 0.00083 0.00000 0.00632 0.00633 2.10576 A15 1.87186 -0.00158 0.00000 -0.01004 -0.01010 1.86176 A16 2.19490 0.00073 0.00000 0.00078 0.00067 2.19557 A17 1.86801 -0.00076 0.00000 -0.00600 -0.00611 1.86191 A18 2.10042 0.00011 0.00000 -0.00666 -0.00668 2.09374 A19 1.92346 0.00053 0.00000 0.00658 0.00666 1.93012 A20 1.87270 -0.00012 0.00000 -0.00468 -0.00460 1.86810 A21 1.98239 0.00004 0.00000 0.00001 -0.00017 1.98222 A22 1.85874 -0.00016 0.00000 -0.00332 -0.00333 1.85541 A23 1.91885 -0.00041 0.00000 -0.00359 -0.00360 1.91525 A24 1.90293 0.00011 0.00000 0.00476 0.00484 1.90777 A25 1.97934 0.00039 0.00000 0.00404 0.00392 1.98326 A26 1.87628 -0.00026 0.00000 0.00150 0.00150 1.87779 A27 1.92602 0.00022 0.00000 -0.00516 -0.00515 1.92086 A28 1.90523 -0.00011 0.00000 0.00354 0.00355 1.90879 A29 1.91766 -0.00023 0.00000 -0.00095 -0.00091 1.91675 A30 1.85457 -0.00004 0.00000 -0.00326 -0.00324 1.85133 A31 2.35467 0.00023 0.00000 -0.00100 -0.00097 2.35369 A32 1.90050 0.00085 0.00000 0.00703 0.00698 1.90748 A33 2.02801 -0.00108 0.00000 -0.00603 -0.00600 2.02201 A34 2.35540 -0.00041 0.00000 -0.00562 -0.00564 2.34976 A35 1.90238 0.00050 0.00000 0.00309 0.00305 1.90543 A36 2.02531 -0.00009 0.00000 0.00239 0.00240 2.02771 A37 1.88089 0.00101 0.00000 0.00601 0.00597 1.88686 D1 -0.00387 0.00004 0.00000 0.00204 0.00208 -0.00179 D2 -2.97356 -0.00006 0.00000 0.00196 0.00202 -2.97154 D3 2.96764 0.00005 0.00000 0.00223 0.00226 2.96990 D4 -0.00206 -0.00006 0.00000 0.00215 0.00220 0.00015 D5 0.01726 -0.00010 0.00000 -0.00207 -0.00201 0.01525 D6 -2.71646 0.00015 0.00000 -0.00680 -0.00675 -2.72321 D7 -2.95353 -0.00011 0.00000 -0.00242 -0.00235 -2.95589 D8 0.59594 0.00013 0.00000 -0.00715 -0.00710 0.58884 D9 2.95111 0.00020 0.00000 0.01257 0.01258 2.96369 D10 -0.59683 -0.00016 0.00000 -0.01283 -0.01279 -0.60962 D11 -0.01783 0.00009 0.00000 0.01228 0.01230 -0.00553 D12 2.71742 -0.00027 0.00000 -0.01313 -0.01307 2.70434 D13 2.73905 0.00028 0.00000 0.03029 0.03025 2.76929 D14 -1.52712 0.00030 0.00000 0.02718 0.02718 -1.49994 D15 0.57720 0.00038 0.00000 0.02992 0.02996 0.60717 D16 -0.79113 -0.00004 0.00000 0.00639 0.00639 -0.78475 D17 1.22589 -0.00002 0.00000 0.00328 0.00332 1.22921 D18 -2.95297 0.00006 0.00000 0.00602 0.00610 -2.94687 D19 -0.56294 -0.00028 0.00000 0.02158 0.02160 -0.54134 D20 1.54485 -0.00035 0.00000 0.02959 0.02960 1.57445 D21 -2.72293 -0.00043 0.00000 0.02383 0.02389 -2.69904 D22 2.96828 -0.00001 0.00000 0.01826 0.01825 2.98653 D23 -1.20711 -0.00008 0.00000 0.02627 0.02625 -1.18087 D24 0.80829 -0.00016 0.00000 0.02051 0.02053 0.82883 D25 -0.00496 0.00020 0.00000 0.00116 0.00119 -0.00376 D26 -2.63439 0.00009 0.00000 0.02686 0.02678 -2.60761 D27 2.63572 0.00024 0.00000 -0.00293 -0.00286 2.63286 D28 0.00629 0.00013 0.00000 0.02277 0.02272 0.02901 D29 -0.44326 0.00001 0.00000 -0.02874 -0.02870 -0.47197 D30 2.69590 -0.00031 0.00000 -0.02751 -0.02761 2.66830 D31 -3.11770 -0.00004 0.00000 -0.02348 -0.02347 -3.14116 D32 0.02147 -0.00037 0.00000 -0.02225 -0.02237 -0.00090 D33 3.09376 0.00024 0.00000 -0.02838 -0.02838 3.06539 D34 -0.03214 0.00016 0.00000 -0.01606 -0.01617 -0.04832 D35 0.43108 -0.00010 0.00000 -0.00696 -0.00717 0.42392 D36 -2.69482 -0.00018 0.00000 0.00536 0.00504 -2.68979 D37 -0.00988 0.00000 0.00000 -0.03170 -0.03174 -0.04162 D38 -2.10125 0.00015 0.00000 -0.03869 -0.03873 -2.13998 D39 2.15466 0.00039 0.00000 -0.03625 -0.03634 2.11832 D40 -2.17422 -0.00041 0.00000 -0.03759 -0.03758 -2.21180 D41 2.01759 -0.00026 0.00000 -0.04458 -0.04456 1.97303 D42 -0.00968 -0.00002 0.00000 -0.04214 -0.04218 -0.05186 D43 2.07732 -0.00005 0.00000 -0.03430 -0.03431 2.04301 D44 -0.01406 0.00010 0.00000 -0.04130 -0.04129 -0.05535 D45 -2.04133 0.00034 0.00000 -0.03886 -0.03891 -2.08024 D46 -0.04150 0.00043 0.00000 0.01180 0.01196 -0.02954 D47 3.09818 0.00017 0.00000 0.01277 0.01283 3.11100 D48 0.04545 -0.00034 0.00000 0.00237 0.00241 0.04787 D49 -3.08379 -0.00040 0.00000 0.01216 0.01217 -3.07161 Item Value Threshold Converged? Maximum Force 0.003939 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.119634 0.001800 NO RMS Displacement 0.029686 0.001200 NO Predicted change in Energy=-5.276457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917050 0.634977 -0.316736 2 1 0 1.389853 1.173637 -1.150549 3 6 0 0.927234 -0.760582 -0.281199 4 1 0 1.406111 -1.335756 -1.086492 5 6 0 0.140775 -1.396277 0.680665 6 1 0 -0.015038 -2.486550 0.641987 7 6 0 0.123619 1.311164 0.608896 8 1 0 -0.049817 2.395134 0.505008 9 6 0 -1.733040 0.602001 -0.314611 10 1 0 -1.539474 1.241152 -1.178423 11 6 0 -1.685738 -0.814319 -0.299359 12 1 0 -1.451844 -1.455589 -1.153401 13 6 0 -0.027298 -0.763728 2.020487 14 1 0 -0.951003 -1.153234 2.528288 15 1 0 0.844434 -1.093885 2.652975 16 6 0 -0.068232 0.749483 1.974994 17 1 0 0.746947 1.164937 2.631283 18 1 0 -1.037085 1.118012 2.410952 19 6 0 -2.720268 1.007748 0.724144 20 6 0 -2.674462 -1.264204 0.720135 21 8 0 -3.149708 2.074618 1.134011 22 8 0 -3.088234 -2.350638 1.092687 23 8 0 -3.244798 -0.138860 1.337717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099518 0.000000 3 C 1.396049 2.170481 0.000000 4 H 2.171519 2.510263 1.099384 0.000000 5 C 2.392365 3.393818 1.395639 2.174300 0.000000 6 H 3.395861 4.310902 2.172352 2.516273 1.102029 7 C 1.394115 2.172075 2.393783 3.394894 2.708446 8 H 2.169849 2.511090 3.395775 4.309540 3.800260 9 C 2.650296 3.282989 2.989114 3.768948 2.914596 10 H 2.672913 2.930237 3.300999 3.914764 3.638060 11 C 2.979140 3.759755 2.613588 3.232801 2.152969 12 H 3.268354 3.871444 2.627505 2.861248 2.429764 13 C 2.882843 3.977081 2.491766 3.469177 1.491137 14 H 3.844669 4.942446 3.402229 4.319251 2.159805 15 H 3.437066 4.461607 2.954205 3.789142 2.115794 16 C 2.497182 3.474901 2.891652 3.986803 2.514609 17 H 3.000102 3.836099 3.496095 4.528776 3.276000 18 H 3.390022 4.310152 3.825616 4.921615 3.271528 19 C 3.801641 4.520519 4.176359 5.079116 3.737217 20 C 4.192964 5.095212 3.772070 4.463193 2.818609 21 O 4.551457 5.161259 5.163587 6.108745 4.804156 22 O 5.190634 6.124206 4.532089 5.096856 3.392207 23 O 4.544999 5.421633 4.518105 5.379619 3.670820 6 7 8 9 10 6 H 0.000000 7 C 3.800388 0.000000 8 H 4.883729 1.102662 0.000000 9 C 3.661387 2.191565 2.592362 0.000000 10 H 4.419679 2.442394 2.526794 1.091858 0.000000 11 C 2.544352 2.935367 3.691048 1.417192 2.240337 12 H 2.520061 3.639052 4.420867 2.239714 2.698281 13 C 2.206474 2.514069 3.503654 3.198039 4.066847 14 H 2.492367 3.303352 4.182906 3.431400 4.451863 15 H 2.592736 3.237606 4.193650 4.280884 5.080849 16 C 3.500235 1.489468 2.206663 2.834718 3.514304 17 H 4.227443 2.121313 2.582491 3.891725 4.443803 18 H 4.143270 2.152196 2.497671 2.859950 3.626454 19 C 4.419857 2.862348 3.017311 1.489384 2.251336 20 C 2.927929 3.804490 4.508413 2.332315 3.342085 21 O 5.556302 3.401952 3.179261 2.504807 2.938515 22 O 3.109041 4.894778 5.665660 3.540497 4.523004 23 O 4.053028 3.738981 4.162022 2.358914 3.338191 11 12 13 14 15 11 C 0.000000 12 H 1.093307 0.000000 13 C 2.852134 3.547050 0.000000 14 H 2.941137 3.727881 1.123747 0.000000 15 H 3.898232 4.460070 1.126482 1.800740 0.000000 16 C 3.199139 4.069838 1.514448 2.169274 2.165785 17 H 4.292328 5.101537 2.166167 2.875336 2.261029 18 H 3.391230 4.415887 2.170963 2.275903 2.913963 19 C 2.331896 3.346955 3.474294 3.324917 4.565561 20 C 1.489744 2.245342 2.991466 2.500408 4.018397 21 O 3.541711 4.536227 4.311785 4.146967 5.319759 22 O 2.503011 2.919555 3.570494 2.839452 4.413594 23 O 2.359434 3.339779 3.347976 2.776312 4.400432 16 17 18 19 20 16 C 0.000000 17 H 1.125981 0.000000 18 H 1.124522 1.798198 0.000000 19 C 2.943573 3.960236 2.385494 0.000000 20 C 3.524491 4.610776 3.348853 2.272417 0.000000 21 O 3.458140 4.272384 2.647423 1.220910 3.397776 22 O 4.416971 5.425419 4.239879 3.398526 1.220796 23 O 3.359442 4.393999 2.757818 1.402252 1.404667 21 22 23 21 O 0.000000 22 O 4.425876 0.000000 23 O 2.224864 2.230811 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331411 0.603582 -0.704633 2 1 0 2.951732 1.104755 -1.461579 3 6 0 2.271644 -0.790136 -0.650496 4 1 0 2.842212 -1.401234 -1.364397 5 6 0 1.317507 -1.372063 0.185443 6 1 0 1.119460 -2.455053 0.136675 7 6 0 1.436461 1.331637 0.078027 8 1 0 1.331316 2.419905 -0.065081 9 6 0 -0.285828 0.686219 -1.113658 10 1 0 0.068182 1.299358 -1.944856 11 6 0 -0.306785 -0.730250 -1.073535 12 1 0 0.026498 -1.397639 -1.872807 13 6 0 0.973695 -0.706782 1.474894 14 1 0 -0.034358 -1.045671 1.837921 15 1 0 1.721033 -1.062233 2.239161 16 6 0 1.010077 0.805599 1.404676 17 1 0 1.732289 1.197838 2.174346 18 1 0 0.003510 1.224448 1.680247 19 6 0 -1.401988 1.154798 -0.245969 20 6 0 -1.460881 -1.116637 -0.214404 21 8 0 -1.839983 2.247164 0.078863 22 8 0 -1.976897 -2.176528 0.102931 23 8 0 -2.067338 0.044330 0.292995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220618 0.8738935 0.6728749 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 470.2017727234 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) = -0.499285082465E-01 A.U. after 15 cycles Convg = 0.7029D-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 -0.000220412 -0.000045871 -0.000415992 2 1 0.000178107 0.000032428 0.000088151 3 6 0.000331314 0.000608488 -0.000507798 4 1 0.000159397 -0.000006819 0.000080005 5 6 -0.000757453 -0.000742224 0.000092882 6 1 -0.000173913 -0.000255790 -0.000052249 7 6 -0.001429190 0.000088151 -0.000835557 8 1 -0.000707882 -0.000559801 -0.000067075 9 6 0.001749673 -0.005227741 0.002169576 10 1 0.000570574 0.000064687 0.000535086 11 6 -0.001160084 0.005371932 0.000393206 12 1 0.000360226 0.000435570 0.000267664 13 6 -0.000241173 -0.004791168 -0.000275417 14 1 -0.000586970 -0.000800846 -0.000963359 15 1 -0.000019236 -0.000195196 0.000148897 16 6 -0.000594064 0.004994439 -0.000075858 17 1 0.000407154 0.000160833 -0.000189244 18 1 0.000106350 0.000690136 0.000375406 19 6 0.003121734 0.005574778 -0.003643219 20 6 0.002025623 -0.004160074 -0.001771937 21 8 0.000127811 0.001311327 -0.000264820 22 8 0.001070732 0.000092859 0.000706314 23 8 -0.004318316 -0.002640099 0.004205337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574778 RMS 0.001899380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006822507 RMS 0.001143987 Search for a saddle point. Step number 24 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.08814 -0.00579 0.00254 0.00686 0.00816 Eigenvalues --- 0.01115 0.01215 0.01299 0.01642 0.01820 Eigenvalues --- 0.02326 0.02573 0.02814 0.02836 0.03243 Eigenvalues --- 0.03533 0.03592 0.03881 0.04165 0.04801 Eigenvalues --- 0.05040 0.05742 0.06103 0.06445 0.06554 Eigenvalues --- 0.07037 0.07752 0.08302 0.08851 0.09540 Eigenvalues --- 0.09987 0.11469 0.11507 0.12411 0.13495 Eigenvalues --- 0.14051 0.15888 0.18907 0.22122 0.22356 Eigenvalues --- 0.24988 0.26990 0.28843 0.29520 0.30292 Eigenvalues --- 0.31459 0.32090 0.33563 0.34955 0.35598 Eigenvalues --- 0.36201 0.36733 0.39283 0.40021 0.40664 Eigenvalues --- 0.44095 0.44940 0.46465 0.50521 0.61804 Eigenvalues --- 0.67982 0.89294 0.941161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49292 0.46514 0.30908 0.21229 0.17841 D26 R16 D36 D35 R22 1 -0.16299 -0.14084 -0.13650 -0.12751 -0.12296 RFO step: Lambda0=8.080516736D-07 Lambda=-5.81633014D-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)= 0.02592051 RMS(Int)= 0.00040400 Iteration 2 RMS(Cart)= 0.00058305 RMS(Int)= 0.00006375 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07779 0.00003 0.00000 0.00031 0.00031 2.07810 R2 2.63815 0.00030 0.00000 0.00002 0.00004 2.63819 R3 2.63450 0.00027 0.00000 0.00063 0.00065 2.63514 R4 2.07753 0.00001 0.00000 -0.00025 -0.00025 2.07729 R5 2.63738 0.00106 0.00000 0.00190 0.00190 2.63927 R6 2.08253 0.00013 0.00000 -0.00014 -0.00020 2.08233 R7 4.06852 0.00007 0.00000 0.00502 0.00500 4.07352 R8 4.59159 -0.00085 0.00000 -0.00518 -0.00514 4.58645 R9 2.81784 -0.00005 0.00000 -0.00155 -0.00153 2.81631 R10 4.80813 0.00027 0.00000 -0.00343 -0.00333 4.80480 R11 2.08373 -0.00053 0.00000 0.00178 0.00180 2.08552 R12 4.14146 -0.00229 0.00000 -0.01456 -0.01456 4.12690 R13 2.81469 0.00005 0.00000 -0.00074 -0.00075 2.81394 R14 4.89885 0.00018 0.00000 -0.00790 -0.00793 4.89093 R15 2.06331 -0.00028 0.00000 0.00112 0.00112 2.06443 R16 2.67810 -0.00456 0.00000 -0.02088 -0.02086 2.65725 R17 5.35684 -0.00124 0.00000 -0.00651 -0.00654 5.35030 R18 5.40452 0.00142 0.00000 -0.02556 -0.02545 5.37907 R19 2.81453 -0.00115 0.00000 -0.00467 -0.00470 2.80983 R20 2.06605 0.00001 0.00000 0.00082 0.00080 2.06685 R21 5.38975 -0.00046 0.00000 0.02463 0.02453 5.41429 R22 5.55794 -0.00080 0.00000 0.07894 0.07895 5.63690 R23 2.81521 0.00000 0.00000 -0.00230 -0.00232 2.81289 R24 2.12357 0.00031 0.00000 -0.00396 -0.00393 2.11965 R25 2.12874 0.00013 0.00000 0.00006 0.00006 2.12880 R26 2.86189 0.00550 0.00000 0.02467 0.02465 2.88654 R27 4.72509 0.00042 0.00000 0.15082 0.15057 4.87565 R28 5.36579 -0.00062 0.00000 0.15664 0.15682 5.52261 R29 2.12780 0.00024 0.00000 -0.00078 -0.00078 2.12702 R30 2.12504 -0.00020 0.00000 0.00025 0.00024 2.12528 R31 4.50793 -0.00052 0.00000 -0.02890 -0.02886 4.47907 R32 2.30718 0.00101 0.00000 -0.00091 -0.00091 2.30627 R33 2.64987 0.00682 0.00000 0.02722 0.02718 2.67706 R34 2.30697 0.00007 0.00000 -0.00272 -0.00280 2.30417 R35 2.65444 0.00399 0.00000 0.01609 0.01609 2.67052 A1 2.10122 -0.00022 0.00000 -0.00107 -0.00104 2.10019 A2 2.10670 -0.00016 0.00000 -0.00193 -0.00192 2.10478 A3 2.06248 0.00038 0.00000 0.00285 0.00281 2.06529 A4 2.10311 -0.00030 0.00000 -0.00006 -0.00003 2.10307 A5 2.05868 0.00051 0.00000 -0.00101 -0.00108 2.05760 A6 2.10829 -0.00023 0.00000 0.00087 0.00091 2.10920 A7 2.10147 0.00015 0.00000 0.00098 0.00102 2.10249 A8 2.08237 -0.00010 0.00000 -0.00778 -0.00794 2.07443 A9 2.02115 0.00000 0.00000 0.00308 0.00314 2.02429 A10 2.09875 0.00017 0.00000 -0.00288 -0.00287 2.09589 A11 2.09366 0.00012 0.00000 0.00268 0.00264 2.09630 A12 2.02290 -0.00020 0.00000 0.00053 0.00056 2.02347 A13 2.19891 -0.00089 0.00000 0.00010 0.00010 2.19900 A14 2.10576 -0.00103 0.00000 -0.00672 -0.00672 2.09904 A15 1.86176 0.00203 0.00000 0.00915 0.00916 1.87093 A16 2.19557 -0.00113 0.00000 -0.00790 -0.00785 2.18772 A17 1.86191 0.00201 0.00000 0.00841 0.00836 1.87026 A18 2.09374 -0.00041 0.00000 -0.00668 -0.00671 2.08703 A19 1.93012 -0.00030 0.00000 0.00745 0.00753 1.93765 A20 1.86810 0.00017 0.00000 -0.00312 -0.00300 1.86510 A21 1.98222 -0.00053 0.00000 -0.00164 -0.00199 1.98023 A22 1.85541 -0.00018 0.00000 0.00216 0.00209 1.85750 A23 1.91525 0.00072 0.00000 -0.00231 -0.00218 1.91308 A24 1.90777 0.00012 0.00000 -0.00242 -0.00234 1.90543 A25 1.98326 -0.00044 0.00000 -0.00625 -0.00635 1.97690 A26 1.87779 0.00002 0.00000 0.00510 0.00512 1.88291 A27 1.92086 -0.00045 0.00000 0.00013 0.00012 1.92099 A28 1.90879 0.00034 0.00000 -0.00015 -0.00009 1.90869 A29 1.91675 0.00052 0.00000 0.00153 0.00156 1.91831 A30 1.85133 0.00004 0.00000 0.00011 0.00013 1.85146 A31 2.35369 -0.00039 0.00000 0.00242 0.00243 2.35612 A32 1.90748 -0.00125 0.00000 -0.00661 -0.00665 1.90083 A33 2.02201 0.00165 0.00000 0.00420 0.00421 2.02622 A34 2.34976 0.00027 0.00000 -0.00044 -0.00049 2.34927 A35 1.90543 -0.00096 0.00000 -0.00416 -0.00415 1.90128 A36 2.02771 0.00069 0.00000 0.00425 0.00418 2.03189 A37 1.88686 -0.00179 0.00000 -0.00660 -0.00661 1.88025 D1 -0.00179 -0.00001 0.00000 -0.00452 -0.00455 -0.00634 D2 -2.97154 0.00014 0.00000 -0.00325 -0.00332 -2.97486 D3 2.96990 0.00000 0.00000 -0.00568 -0.00571 2.96419 D4 0.00015 0.00014 0.00000 -0.00441 -0.00447 -0.00433 D5 0.01525 0.00036 0.00000 0.00386 0.00382 0.01907 D6 -2.72321 0.00015 0.00000 0.00280 0.00274 -2.72047 D7 -2.95589 0.00037 0.00000 0.00493 0.00489 -2.95100 D8 0.58884 0.00016 0.00000 0.00388 0.00381 0.59265 D9 2.96369 -0.00039 0.00000 -0.00648 -0.00649 2.95720 D10 -0.60962 -0.00027 0.00000 -0.01550 -0.01548 -0.62511 D11 -0.00553 -0.00024 0.00000 -0.00511 -0.00515 -0.01069 D12 2.70434 -0.00012 0.00000 -0.01414 -0.01415 2.69019 D13 2.76929 0.00005 0.00000 0.03884 0.03884 2.80813 D14 -1.49994 -0.00022 0.00000 0.04351 0.04353 -1.45641 D15 0.60717 -0.00028 0.00000 0.03732 0.03734 0.64451 D16 -0.78475 0.00020 0.00000 0.02987 0.02988 -0.75486 D17 1.22921 -0.00006 0.00000 0.03454 0.03458 1.26379 D18 -2.94687 -0.00013 0.00000 0.02835 0.02839 -2.91848 D19 -0.54134 -0.00010 0.00000 0.02141 0.02141 -0.51992 D20 1.57445 0.00006 0.00000 0.02084 0.02083 1.59529 D21 -2.69904 -0.00012 0.00000 0.02386 0.02389 -2.67515 D22 2.98653 -0.00038 0.00000 0.02119 0.02117 3.00770 D23 -1.18087 -0.00022 0.00000 0.02062 0.02059 -1.16027 D24 0.82883 -0.00040 0.00000 0.02364 0.02365 0.85248 D25 -0.00376 0.00001 0.00000 -0.00911 -0.00908 -0.01285 D26 -2.60761 -0.00091 0.00000 0.00354 0.00352 -2.60409 D27 2.63286 0.00009 0.00000 -0.00564 -0.00555 2.62731 D28 0.02901 -0.00083 0.00000 0.00701 0.00706 0.03607 D29 -0.47197 0.00020 0.00000 -0.01268 -0.01269 -0.48466 D30 2.66830 0.00068 0.00000 -0.00610 -0.00609 2.66221 D31 -3.14116 0.00014 0.00000 -0.01797 -0.01799 3.12403 D32 -0.00090 0.00062 0.00000 -0.01138 -0.01139 -0.01229 D33 3.06539 0.00068 0.00000 -0.01686 -0.01672 3.04867 D34 -0.04832 0.00085 0.00000 -0.00027 -0.00022 -0.04854 D35 0.42392 0.00015 0.00000 -0.00426 -0.00418 0.41974 D36 -2.68979 0.00032 0.00000 0.01233 0.01232 -2.67747 D37 -0.04162 0.00015 0.00000 -0.03850 -0.03854 -0.08016 D38 -2.13998 0.00018 0.00000 -0.04077 -0.04080 -2.18078 D39 2.11832 -0.00035 0.00000 -0.04169 -0.04179 2.07654 D40 -2.21180 0.00037 0.00000 -0.04530 -0.04529 -2.25709 D41 1.97303 0.00040 0.00000 -0.04757 -0.04755 1.92547 D42 -0.05186 -0.00014 0.00000 -0.04848 -0.04854 -0.10040 D43 2.04301 0.00010 0.00000 -0.04521 -0.04524 1.99777 D44 -0.05535 0.00013 0.00000 -0.04748 -0.04750 -0.10285 D45 -2.08024 -0.00040 0.00000 -0.04840 -0.04848 -2.12872 D46 -0.02954 -0.00004 0.00000 0.01142 0.01138 -0.01817 D47 3.11100 0.00033 0.00000 0.01661 0.01657 3.12758 D48 0.04787 -0.00056 0.00000 -0.00728 -0.00729 0.04057 D49 -3.07161 -0.00042 0.00000 0.00593 0.00588 -3.06574 Item Value Threshold Converged? Maximum Force 0.006823 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.109957 0.001800 NO RMS Displacement 0.026077 0.001200 NO Predicted change in Energy=-6.116362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910010 0.638341 -0.310539 2 1 0 1.381356 1.182658 -1.141716 3 6 0 0.926480 -0.757348 -0.282424 4 1 0 1.404765 -1.326042 -1.092478 5 6 0 0.144306 -1.400743 0.679272 6 1 0 -0.013146 -2.490400 0.633549 7 6 0 0.112715 1.309562 0.615903 8 1 0 -0.065614 2.393491 0.509818 9 6 0 -1.726329 0.587757 -0.314778 10 1 0 -1.517300 1.217380 -1.182722 11 6 0 -1.692760 -0.817704 -0.286094 12 1 0 -1.462306 -1.462669 -1.138831 13 6 0 0.000523 -0.776154 2.024741 14 1 0 -0.893985 -1.184557 2.564374 15 1 0 0.902621 -1.083114 2.625596 16 6 0 -0.078590 0.748690 1.981977 17 1 0 0.718043 1.182491 2.648388 18 1 0 -1.061426 1.093276 2.406399 19 6 0 -2.713209 1.024866 0.707901 20 6 0 -2.696517 -1.260492 0.719937 21 8 0 -3.119255 2.103341 1.109719 22 8 0 -3.128754 -2.342520 1.079260 23 8 0 -3.271645 -0.120869 1.326208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099683 0.000000 3 C 1.396069 2.170004 0.000000 4 H 2.171407 2.509292 1.099253 0.000000 5 C 2.392466 3.394149 1.396643 2.175646 0.000000 6 H 3.395960 4.311329 2.173793 2.519002 1.101923 7 C 1.394458 2.171355 2.396105 3.396228 2.711230 8 H 2.169189 2.507470 3.397011 4.308630 3.803813 9 C 2.636828 3.270389 2.974517 3.751159 2.905433 10 H 2.643450 2.899154 3.268356 3.874997 3.616977 11 C 2.982461 3.766128 2.619938 3.240883 2.155615 12 H 3.275392 3.883835 2.633858 2.870699 2.427043 13 C 2.877759 3.971157 2.486113 3.462849 1.490326 14 H 3.852594 4.951362 3.406003 4.321670 2.162959 15 H 3.403580 4.422166 2.926307 3.759685 2.112843 16 C 2.499027 3.475231 2.899281 3.994637 2.523249 17 H 3.014665 3.847711 3.520807 4.556139 3.298437 18 H 3.387518 4.308630 3.821825 4.917045 3.264489 19 C 3.783430 4.495714 4.171854 5.072065 3.748305 20 C 4.204104 5.105270 3.792623 4.484379 2.844574 21 O 4.516451 5.115869 5.146802 6.089096 4.807777 22 O 5.208522 6.140090 4.562004 5.128594 3.429265 23 O 4.554293 5.425887 4.540601 5.401046 3.704771 6 7 8 9 10 6 H 0.000000 7 C 3.802087 0.000000 8 H 4.885741 1.103612 0.000000 9 C 3.648201 2.183862 2.588168 0.000000 10 H 4.394195 2.429095 2.520977 1.092449 0.000000 11 C 2.542589 2.932336 3.686848 1.406154 2.230760 12 H 2.509507 3.639374 4.420267 2.225537 2.680972 13 C 2.207769 2.519448 3.513690 3.211794 4.070108 14 H 2.491825 3.321236 4.208305 3.481869 4.494280 15 H 2.605252 3.222998 4.183394 4.283572 5.064739 16 C 3.509167 1.489071 2.207440 2.831259 3.507831 17 H 4.252569 2.124515 2.579559 3.887032 4.435694 18 H 4.133355 2.152036 2.505837 2.846480 3.620084 19 C 4.433166 2.841718 2.986993 1.486899 2.245376 20 C 2.953069 3.808909 4.507482 2.329790 3.339238 21 O 5.565708 3.364456 3.125506 2.503283 2.933678 22 O 3.150800 4.905051 5.668942 3.535062 4.515112 23 O 4.088064 3.742266 4.155374 2.362834 3.341162 11 12 13 14 15 11 C 0.000000 12 H 1.093732 0.000000 13 C 2.865117 3.552374 0.000000 14 H 2.982917 3.756869 1.121669 0.000000 15 H 3.909525 4.461822 1.126513 1.800509 0.000000 16 C 3.194257 4.067459 1.527494 2.177499 2.175438 17 H 4.292311 5.108211 2.177167 2.865066 2.273226 18 H 3.361539 4.388874 2.183613 2.289436 2.939763 19 C 2.329035 3.341109 3.513130 3.411395 4.603842 20 C 1.488519 2.240350 3.034983 2.580085 4.076370 21 O 3.537751 4.529667 4.343014 4.228252 5.350408 22 O 2.500268 2.910518 3.624889 2.922437 4.497693 23 O 2.361774 3.339244 3.409462 2.884052 4.476475 16 17 18 19 20 16 C 0.000000 17 H 1.125571 0.000000 18 H 1.124651 1.798062 0.000000 19 C 2.939516 3.945101 2.370223 0.000000 20 C 3.533143 4.620207 3.325342 2.285451 0.000000 21 O 3.441156 4.235601 2.633680 1.220426 3.412625 22 O 4.435536 5.448460 4.223723 3.413191 1.219314 23 O 3.373687 4.400513 2.743361 1.416637 1.413181 21 22 23 21 O 0.000000 22 O 4.445976 0.000000 23 O 2.239910 2.239897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321299 0.601820 -0.715068 2 1 0 2.934319 1.108967 -1.474219 3 6 0 2.267620 -0.792442 -0.668568 4 1 0 2.831902 -1.396912 -1.392832 5 6 0 1.323697 -1.382169 0.175140 6 1 0 1.123402 -2.464305 0.119475 7 6 0 1.429608 1.325184 0.076225 8 1 0 1.320051 2.413892 -0.067550 9 6 0 -0.285474 0.669728 -1.106198 10 1 0 0.077750 1.273194 -1.941268 11 6 0 -0.322801 -0.735052 -1.056509 12 1 0 -0.000759 -1.405350 -1.858530 13 6 0 1.014250 -0.727026 1.477485 14 1 0 0.032160 -1.084778 1.884492 15 1 0 1.803243 -1.063088 2.207954 16 6 0 1.014266 0.798784 1.405783 17 1 0 1.724401 1.208558 2.176953 18 1 0 -0.002725 1.194976 1.677077 19 6 0 -1.389620 1.169556 -0.244859 20 6 0 -1.482696 -1.113631 -0.203860 21 8 0 -1.798748 2.272424 0.080307 22 8 0 -2.013408 -2.168320 0.100613 23 8 0 -2.085924 0.061688 0.297958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168262 0.8709835 0.6695233 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 469.6258439334 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) = -0.496569068692E-01 A.U. after 15 cycles Convg = 0.2993D-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 0.000351144 -0.000085246 -0.000239082 2 1 0.000127681 -0.000003442 0.000047849 3 6 -0.000618234 0.000288985 -0.000117598 4 1 0.000091112 -0.000029424 0.000038742 5 6 0.000235661 -0.000044134 -0.000054218 6 1 -0.000118083 -0.000163942 0.000018852 7 6 -0.000093065 0.000150849 -0.000335447 8 1 -0.000740862 -0.001036312 0.000147564 9 6 0.000852812 0.006206273 0.001108716 10 1 0.000384410 0.000205347 0.000009695 11 6 -0.000004999 -0.004961191 -0.001007842 12 1 0.000794805 -0.000369090 0.000266577 13 6 -0.000645940 0.003918805 -0.000146764 14 1 -0.001427957 -0.000749452 -0.001266319 15 1 -0.000247345 0.000278291 0.000194285 16 6 -0.000432567 -0.003393756 -0.000387229 17 1 0.000363455 -0.000453644 -0.000480189 18 1 0.000562100 -0.000042577 0.000454868 19 6 -0.002088470 -0.004435533 0.002341383 20 6 -0.000724697 0.005282197 0.001168132 21 8 -0.000420136 -0.000900852 -0.000197055 22 8 0.000355269 -0.000824744 0.002090402 23 8 0.003443908 0.001162590 -0.003655321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206273 RMS 0.001680792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005126575 RMS 0.000929921 Search for a saddle point. Step number 25 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.08842 -0.00639 0.00257 0.00695 0.00861 Eigenvalues --- 0.01112 0.01215 0.01300 0.01642 0.01821 Eigenvalues --- 0.02331 0.02573 0.02821 0.02842 0.03249 Eigenvalues --- 0.03559 0.03604 0.03878 0.04165 0.04816 Eigenvalues --- 0.05055 0.05774 0.06110 0.06447 0.06559 Eigenvalues --- 0.07038 0.07754 0.08335 0.08893 0.09518 Eigenvalues --- 0.09982 0.11468 0.11506 0.12406 0.13523 Eigenvalues --- 0.14067 0.15889 0.18908 0.22302 0.22540 Eigenvalues --- 0.25291 0.27249 0.28929 0.29860 0.30333 Eigenvalues --- 0.31468 0.32116 0.33606 0.34947 0.35603 Eigenvalues --- 0.36200 0.36771 0.39314 0.40032 0.40665 Eigenvalues --- 0.44106 0.44925 0.46469 0.50519 0.61820 Eigenvalues --- 0.67974 0.89304 0.941391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49016 0.46727 0.30798 0.21396 0.17734 D26 R16 R22 D36 D35 1 -0.16439 -0.14105 -0.14050 -0.13647 -0.12608 RFO step: Lambda0=2.194735031D-05 Lambda=-6.41622511D-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)= 0.01897840 RMS(Int)= 0.00020012 Iteration 2 RMS(Cart)= 0.00026163 RMS(Int)= 0.00005198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 0.00002 0.00000 -0.00006 -0.00006 2.07804 R2 2.63819 -0.00017 0.00000 -0.00076 -0.00072 2.63747 R3 2.63514 0.00019 0.00000 0.00140 0.00140 2.63654 R4 2.07729 0.00003 0.00000 0.00007 0.00007 2.07735 R5 2.63927 -0.00003 0.00000 -0.00072 -0.00068 2.63859 R6 2.08233 0.00027 0.00000 0.00036 0.00032 2.08266 R7 4.07352 -0.00051 0.00000 0.01054 0.01044 4.08397 R8 4.58645 -0.00033 0.00000 0.00073 0.00084 4.58729 R9 2.81631 -0.00008 0.00000 -0.00135 -0.00129 2.81501 R10 4.80480 -0.00018 0.00000 0.01614 0.01621 4.82101 R11 2.08552 -0.00017 0.00000 0.00099 0.00102 2.08654 R12 4.12690 0.00018 0.00000 -0.01976 -0.01977 4.10713 R13 2.81394 -0.00002 0.00000 0.00029 0.00025 2.81419 R14 4.89093 -0.00134 0.00000 -0.02160 -0.02165 4.86928 R15 2.06443 0.00018 0.00000 0.00065 0.00065 2.06508 R16 2.65725 0.00430 0.00000 -0.00743 -0.00745 2.64980 R17 5.35030 -0.00002 0.00000 0.00149 0.00155 5.35185 R18 5.37907 -0.00102 0.00000 0.04236 0.04239 5.42146 R19 2.80983 0.00015 0.00000 0.00023 0.00022 2.81005 R20 2.06685 0.00033 0.00000 0.00050 0.00045 2.06730 R21 5.41429 0.00004 0.00000 -0.03093 -0.03104 5.38325 R22 5.63690 0.00042 0.00000 -0.09282 -0.09286 5.54403 R23 2.81289 0.00033 0.00000 -0.00104 -0.00106 2.81183 R24 2.11965 -0.00018 0.00000 0.00134 0.00138 2.12102 R25 2.12880 -0.00017 0.00000 -0.00084 -0.00084 2.12796 R26 2.88654 -0.00367 0.00000 0.00705 0.00705 2.89359 R27 4.87565 -0.00099 0.00000 -0.13664 -0.13678 4.73887 R28 5.52261 -0.00126 0.00000 -0.16795 -0.16783 5.35477 R29 2.12702 -0.00020 0.00000 0.00006 0.00006 2.12708 R30 2.12528 0.00019 0.00000 -0.00098 -0.00097 2.12431 R31 4.47907 0.00094 0.00000 0.03187 0.03192 4.51100 R32 2.30627 -0.00072 0.00000 -0.00041 -0.00041 2.30586 R33 2.67706 -0.00513 0.00000 0.00749 0.00747 2.68453 R34 2.30417 0.00182 0.00000 -0.00107 -0.00112 2.30305 R35 2.67052 -0.00379 0.00000 0.00547 0.00547 2.67599 A1 2.10019 0.00023 0.00000 0.00048 0.00051 2.10070 A2 2.10478 0.00023 0.00000 0.00006 0.00008 2.10486 A3 2.06529 -0.00042 0.00000 -0.00048 -0.00054 2.06475 A4 2.10307 0.00008 0.00000 -0.00009 -0.00008 2.10299 A5 2.05760 -0.00005 0.00000 0.00106 0.00105 2.05865 A6 2.10920 0.00002 0.00000 -0.00077 -0.00076 2.10844 A7 2.10249 0.00008 0.00000 -0.00151 -0.00150 2.10099 A8 2.07443 -0.00013 0.00000 0.00626 0.00618 2.08062 A9 2.02429 0.00008 0.00000 -0.00107 -0.00103 2.02325 A10 2.09589 0.00042 0.00000 -0.00159 -0.00154 2.09434 A11 2.09630 -0.00014 0.00000 -0.00395 -0.00408 2.09222 A12 2.02347 -0.00036 0.00000 0.00217 0.00221 2.02567 A13 2.19900 0.00071 0.00000 0.00025 0.00024 2.19924 A14 2.09904 0.00085 0.00000 -0.00340 -0.00340 2.09563 A15 1.87093 -0.00162 0.00000 0.00208 0.00209 1.87302 A16 2.18772 0.00105 0.00000 0.00110 0.00113 2.18884 A17 1.87026 -0.00175 0.00000 0.00362 0.00356 1.87382 A18 2.08703 0.00083 0.00000 0.00151 0.00151 2.08854 A19 1.93765 -0.00024 0.00000 -0.00584 -0.00576 1.93189 A20 1.86510 -0.00003 0.00000 0.00482 0.00492 1.87002 A21 1.98023 0.00047 0.00000 0.00005 -0.00024 1.97999 A22 1.85750 0.00004 0.00000 0.00064 0.00059 1.85809 A23 1.91308 0.00012 0.00000 -0.00095 -0.00086 1.91221 A24 1.90543 -0.00040 0.00000 0.00160 0.00167 1.90710 A25 1.97690 0.00050 0.00000 -0.00073 -0.00084 1.97606 A26 1.88291 -0.00019 0.00000 -0.00228 -0.00226 1.88064 A27 1.92099 0.00014 0.00000 0.00126 0.00128 1.92227 A28 1.90869 -0.00044 0.00000 -0.00007 -0.00005 1.90864 A29 1.91831 -0.00015 0.00000 0.00042 0.00047 1.91878 A30 1.85146 0.00011 0.00000 0.00149 0.00150 1.85296 A31 2.35612 0.00011 0.00000 0.00017 0.00018 2.35631 A32 1.90083 0.00105 0.00000 -0.00161 -0.00163 1.89920 A33 2.02622 -0.00116 0.00000 0.00144 0.00145 2.02768 A34 2.34927 0.00048 0.00000 -0.00012 -0.00013 2.34914 A35 1.90128 0.00069 0.00000 -0.00125 -0.00124 1.90004 A36 2.03189 -0.00115 0.00000 0.00168 0.00165 2.03355 A37 1.88025 0.00164 0.00000 -0.00219 -0.00222 1.87803 D1 -0.00634 -0.00001 0.00000 0.00311 0.00311 -0.00323 D2 -2.97486 -0.00040 0.00000 0.00192 0.00190 -2.97296 D3 2.96419 0.00028 0.00000 0.00348 0.00349 2.96768 D4 -0.00433 -0.00011 0.00000 0.00228 0.00228 -0.00205 D5 0.01907 -0.00025 0.00000 0.00008 0.00008 0.01915 D6 -2.72047 0.00004 0.00000 0.00917 0.00915 -2.71132 D7 -2.95100 -0.00054 0.00000 -0.00032 -0.00034 -2.95134 D8 0.59265 -0.00025 0.00000 0.00876 0.00873 0.60138 D9 2.95720 0.00038 0.00000 -0.00260 -0.00260 2.95460 D10 -0.62511 0.00049 0.00000 0.00654 0.00658 -0.61853 D11 -0.01069 -0.00001 0.00000 -0.00387 -0.00388 -0.01457 D12 2.69019 0.00010 0.00000 0.00527 0.00529 2.69549 D13 2.80813 0.00010 0.00000 -0.03456 -0.03457 2.77356 D14 -1.45641 0.00001 0.00000 -0.03408 -0.03407 -1.49048 D15 0.64451 -0.00022 0.00000 -0.02878 -0.02877 0.61574 D16 -0.75486 0.00021 0.00000 -0.02603 -0.02601 -0.78087 D17 1.26379 0.00012 0.00000 -0.02555 -0.02552 1.23827 D18 -2.91848 -0.00011 0.00000 -0.02025 -0.02021 -2.93869 D19 -0.51992 0.00003 0.00000 -0.02979 -0.02976 -0.54969 D20 1.59529 -0.00034 0.00000 -0.03193 -0.03194 1.56335 D21 -2.67515 -0.00024 0.00000 -0.03076 -0.03074 -2.70588 D22 3.00770 0.00014 0.00000 -0.02030 -0.02027 2.98743 D23 -1.16027 -0.00023 0.00000 -0.02245 -0.02244 -1.18272 D24 0.85248 -0.00013 0.00000 -0.02128 -0.02125 0.83123 D25 -0.01285 0.00019 0.00000 0.00481 0.00485 -0.00799 D26 -2.60409 -0.00015 0.00000 -0.00706 -0.00709 -2.61118 D27 2.62731 0.00020 0.00000 0.00170 0.00176 2.62907 D28 0.03607 -0.00014 0.00000 -0.01017 -0.01019 0.02588 D29 -0.48466 0.00030 0.00000 0.00402 0.00403 -0.48063 D30 2.66221 0.00008 0.00000 0.00283 0.00283 2.66504 D31 3.12403 0.00028 0.00000 0.00579 0.00579 3.12982 D32 -0.01229 0.00006 0.00000 0.00460 0.00458 -0.00771 D33 3.04867 0.00061 0.00000 0.02200 0.02210 3.07077 D34 -0.04854 0.00010 0.00000 0.01267 0.01268 -0.03586 D35 0.41974 0.00014 0.00000 0.01116 0.01117 0.43090 D36 -2.67747 -0.00036 0.00000 0.00182 0.00174 -2.67573 D37 -0.08016 0.00004 0.00000 0.03803 0.03799 -0.04217 D38 -2.18078 0.00026 0.00000 0.04146 0.04145 -2.13932 D39 2.07654 0.00047 0.00000 0.03946 0.03941 2.11594 D40 -2.25709 -0.00008 0.00000 0.04640 0.04639 -2.21071 D41 1.92547 0.00014 0.00000 0.04983 0.04985 1.97533 D42 -0.10040 0.00035 0.00000 0.04784 0.04781 -0.05259 D43 1.99777 0.00003 0.00000 0.04526 0.04522 2.04299 D44 -0.10285 0.00025 0.00000 0.04869 0.04868 -0.05416 D45 -2.12872 0.00046 0.00000 0.04669 0.04664 -2.08208 D46 -0.01817 -0.00003 0.00000 0.00341 0.00342 -0.01475 D47 3.12758 -0.00020 0.00000 0.00247 0.00247 3.13005 D48 0.04057 0.00001 0.00000 -0.00986 -0.00984 0.03073 D49 -3.06574 -0.00042 0.00000 -0.01724 -0.01730 -3.08304 Item Value Threshold Converged? Maximum Force 0.005127 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.074919 0.001800 NO RMS Displacement 0.019003 0.001200 NO Predicted change in Energy=-5.550598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906803 0.645324 -0.310558 2 1 0 1.376620 1.194688 -1.139235 3 6 0 0.934504 -0.749829 -0.283635 4 1 0 1.422977 -1.313732 -1.091003 5 6 0 0.152900 -1.401632 0.672320 6 1 0 0.004265 -2.492455 0.621075 7 6 0 0.100359 1.308898 0.614588 8 1 0 -0.085645 2.392041 0.508049 9 6 0 -1.723572 0.582400 -0.317689 10 1 0 -1.516494 1.207768 -1.189599 11 6 0 -1.695949 -0.819116 -0.283174 12 1 0 -1.468747 -1.469772 -1.132760 13 6 0 -0.016085 -0.783820 2.017230 14 1 0 -0.932551 -1.185392 2.525761 15 1 0 0.862976 -1.105557 2.643146 16 6 0 -0.078179 0.745727 1.981589 17 1 0 0.735180 1.167478 2.635462 18 1 0 -1.049583 1.100315 2.422413 19 6 0 -2.705762 1.031040 0.704682 20 6 0 -2.687456 -1.257799 0.735888 21 8 0 -3.108488 2.113723 1.097768 22 8 0 -3.102999 -2.338720 1.115650 23 8 0 -3.265089 -0.112337 1.335491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099652 0.000000 3 C 1.395688 2.169946 0.000000 4 H 2.171044 2.509312 1.099289 0.000000 5 C 2.392582 3.394127 1.396281 2.174886 0.000000 6 H 3.395316 4.310113 2.172691 2.516613 1.102094 7 C 1.395198 2.172045 2.396030 3.396549 2.711654 8 H 2.169352 2.507073 3.396883 4.308789 3.804714 9 C 2.631137 3.265122 2.973443 3.754211 2.904763 10 H 2.638451 2.893582 3.265019 3.874039 3.614220 11 C 2.986578 3.772125 2.631365 3.259591 2.161142 12 H 3.285252 3.898141 2.648574 2.896232 2.427487 13 C 2.883188 3.977108 2.489730 3.465951 1.489641 14 H 3.844405 4.942595 3.401223 4.318098 2.158752 15 H 3.433930 4.456609 2.949187 3.781641 2.115662 16 C 2.496840 3.472398 2.897146 3.991950 2.525616 17 H 2.996854 3.828906 3.498132 4.529460 3.285316 18 H 3.391695 4.310534 3.831753 4.928009 3.281544 19 C 3.772282 4.482482 4.171307 5.076310 3.753784 20 C 4.199479 5.103674 3.796848 4.498480 2.844706 21 O 4.501348 5.095586 5.143344 6.088707 4.814082 22 O 5.197797 6.134856 4.558947 5.138519 3.416951 23 O 4.548429 5.420151 4.545827 5.413796 3.712779 6 7 8 9 10 6 H 0.000000 7 C 3.802573 0.000000 8 H 4.886631 1.104150 0.000000 9 C 3.649853 2.173399 2.576713 0.000000 10 H 4.391229 2.424775 2.516315 1.092791 0.000000 11 C 2.551167 2.925943 3.678402 1.402213 2.227570 12 H 2.508302 3.638176 4.418012 2.222766 2.678569 13 C 2.206603 2.521990 3.516897 3.199049 4.062192 14 H 2.492763 3.307713 4.193619 3.440350 4.457813 15 H 2.598007 3.244414 4.206152 4.278548 5.069840 16 C 3.513348 1.489204 2.209463 2.832079 3.512643 17 H 4.241120 2.122952 2.588280 3.887013 4.438777 18 H 4.154926 2.152698 2.502504 2.868912 3.643650 19 C 4.445925 2.821283 2.959055 1.487016 2.243633 20 C 2.963598 3.791380 4.488058 2.329255 3.340310 21 O 5.579726 3.343338 3.092380 2.503290 2.930400 22 O 3.150131 4.880336 5.643909 3.534150 4.517603 23 O 4.106583 3.723688 4.131033 2.364728 3.343103 11 12 13 14 15 11 C 0.000000 12 H 1.093971 0.000000 13 C 2.848692 3.535986 0.000000 14 H 2.933777 3.708524 1.122397 0.000000 15 H 3.897883 4.452757 1.126069 1.801130 0.000000 16 C 3.192970 4.067098 1.531222 2.180664 2.179606 17 H 4.286650 5.100184 2.180407 2.886063 2.276637 18 H 3.379675 4.406847 2.186837 2.291033 2.927879 19 C 2.327801 3.340728 3.500123 3.372414 4.588963 20 C 1.487957 2.240989 3.000453 2.507703 4.033159 21 O 3.536073 4.528294 4.336373 4.202146 5.340832 22 O 2.499139 2.912249 3.572058 2.833623 4.425256 23 O 2.362586 3.340919 3.386988 2.830004 4.442675 16 17 18 19 20 16 C 0.000000 17 H 1.125601 0.000000 18 H 1.124137 1.798688 0.000000 19 C 2.935317 3.947988 2.387117 0.000000 20 C 3.517700 4.604865 3.329819 2.289125 0.000000 21 O 3.440251 4.246606 2.649674 1.220208 3.416927 22 O 4.406041 5.416167 4.213206 3.417890 1.218722 23 O 3.363051 4.396590 2.749616 1.420590 1.416075 21 22 23 21 O 0.000000 22 O 4.452483 0.000000 23 O 2.244188 2.243075 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316719 0.629692 -0.694524 2 1 0 2.930236 1.155079 -1.440713 3 6 0 2.282308 -0.765268 -0.665391 4 1 0 2.864990 -1.352853 -1.389036 5 6 0 1.337223 -1.379568 0.158654 6 1 0 1.153257 -2.463624 0.083887 7 6 0 1.406169 1.330506 0.096890 8 1 0 1.283591 2.419807 -0.035567 9 6 0 -0.281837 0.674663 -1.104846 10 1 0 0.082033 1.286543 -1.933938 11 6 0 -0.317751 -0.726611 -1.068231 12 1 0 0.009853 -1.390377 -1.873751 13 6 0 0.989855 -0.748472 1.462527 14 1 0 -0.009500 -1.109513 1.824072 15 1 0 1.748593 -1.102784 2.215396 16 6 0 0.997195 0.782133 1.419673 17 1 0 1.717496 1.173511 2.191014 18 1 0 -0.014789 1.178512 1.706823 19 6 0 -1.389682 1.168432 -0.244561 20 6 0 -1.470945 -1.119043 -0.213737 21 8 0 -1.802801 2.268718 0.083481 22 8 0 -1.984059 -2.180054 0.096508 23 8 0 -2.085800 0.052199 0.291647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159720 0.8760711 0.6716345 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 469.9301922114 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) = -0.498312788810E-01 A.U. after 14 cycles Convg = 0.8668D-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 0.000276129 0.000122069 -0.000206459 2 1 0.000098642 -0.000005468 0.000014428 3 6 -0.000751896 -0.000013543 0.000118796 4 1 0.000078048 -0.000027439 0.000017602 5 6 0.000249851 0.000059053 -0.000169496 6 1 -0.000208684 -0.000079070 -0.000004458 7 6 0.000648034 0.000306508 -0.000460228 8 1 -0.000645983 -0.001307709 0.000422735 9 6 0.000020477 0.010276387 0.000872867 10 1 0.000335901 0.000178438 -0.000190113 11 6 0.000957393 -0.009102077 -0.001346919 12 1 0.000694580 -0.000346847 0.000394597 13 6 -0.000932963 0.006097006 0.000035579 14 1 -0.000888438 -0.000501301 -0.000756792 15 1 -0.000184994 0.000535092 0.000035553 16 6 -0.000118728 -0.005508952 -0.000446980 17 1 0.000233157 -0.000614780 -0.000421268 18 1 0.000315108 -0.000254003 0.000337277 19 6 -0.003546330 -0.007129761 0.003882121 20 6 -0.001418037 0.008321905 0.001551156 21 8 -0.000466303 -0.001424313 -0.000050626 22 8 -0.000488414 -0.001411648 0.002357340 23 8 0.005743449 0.001830453 -0.005986714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276387 RMS 0.002698869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008371611 RMS 0.001513777 Search for a saddle point. Step number 26 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.09039 -0.00272 0.00163 0.00303 0.00754 Eigenvalues --- 0.01079 0.01203 0.01244 0.01626 0.01820 Eigenvalues --- 0.02342 0.02549 0.02821 0.02828 0.03178 Eigenvalues --- 0.03462 0.03612 0.03876 0.04167 0.04816 Eigenvalues --- 0.05043 0.05828 0.06125 0.06451 0.06555 Eigenvalues --- 0.07017 0.07781 0.08440 0.08944 0.09561 Eigenvalues --- 0.10035 0.11468 0.11514 0.12408 0.13534 Eigenvalues --- 0.14122 0.15896 0.18901 0.22345 0.23192 Eigenvalues --- 0.25810 0.28092 0.29079 0.30312 0.31397 Eigenvalues --- 0.31961 0.33188 0.34924 0.35501 0.36026 Eigenvalues --- 0.36216 0.37897 0.39886 0.40591 0.41961 Eigenvalues --- 0.44132 0.45373 0.46572 0.50608 0.61868 Eigenvalues --- 0.68016 0.89395 0.942971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50901 0.44102 0.33789 0.19596 0.17726 D26 D36 R16 D35 D29 1 -0.16029 -0.14824 -0.13383 -0.13330 0.12912 RFO step: Lambda0=3.689044266D-05 Lambda=-2.92825321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03885339 RMS(Int)= 0.00094712 Iteration 2 RMS(Cart)= 0.00101813 RMS(Int)= 0.00018048 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00018048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07804 0.00003 0.00000 -0.00003 -0.00003 2.07801 R2 2.63747 -0.00005 0.00000 0.00497 0.00498 2.64244 R3 2.63654 0.00006 0.00000 -0.00159 -0.00161 2.63494 R4 2.07735 0.00004 0.00000 -0.00025 -0.00025 2.07711 R5 2.63859 -0.00031 0.00000 -0.00682 -0.00679 2.63179 R6 2.08266 0.00033 0.00000 -0.00056 -0.00052 2.08213 R7 4.08397 -0.00088 0.00000 0.08058 0.08028 4.16424 R8 4.58729 -0.00018 0.00000 0.00552 0.00614 4.59342 R9 2.81501 -0.00008 0.00000 -0.00440 -0.00408 2.81094 R10 4.82101 -0.00042 0.00000 0.04921 0.04914 4.87015 R11 2.08654 -0.00022 0.00000 -0.00329 -0.00324 2.08330 R12 4.10713 0.00109 0.00000 -0.03295 -0.03274 4.07439 R13 2.81419 0.00003 0.00000 -0.00173 -0.00171 2.81248 R14 4.86928 -0.00181 0.00000 -0.09552 -0.09562 4.77366 R15 2.06508 0.00032 0.00000 -0.00011 -0.00011 2.06496 R16 2.64980 0.00758 0.00000 0.01106 0.01113 2.66093 R17 5.35185 0.00041 0.00000 0.01062 0.01025 5.36210 R18 5.42146 -0.00187 0.00000 0.01608 0.01605 5.43751 R19 2.81005 0.00028 0.00000 0.00495 0.00504 2.81509 R20 2.06730 0.00013 0.00000 -0.00183 -0.00209 2.06522 R21 5.38325 0.00025 0.00000 0.00657 0.00614 5.38939 R22 5.54403 0.00100 0.00000 0.02152 0.02147 5.56551 R23 2.81183 0.00027 0.00000 -0.00812 -0.00805 2.80379 R24 2.12102 -0.00050 0.00000 -0.00133 -0.00139 2.11963 R25 2.12796 -0.00028 0.00000 0.00140 0.00140 2.12936 R26 2.89359 -0.00604 0.00000 -0.00696 -0.00694 2.88665 R27 4.73887 -0.00125 0.00000 0.02727 0.02772 4.76659 R28 5.35477 -0.00088 0.00000 -0.13323 -0.13355 5.22122 R29 2.12708 -0.00031 0.00000 0.00022 0.00022 2.12730 R30 2.12431 0.00060 0.00000 -0.00026 -0.00017 2.12414 R31 4.51100 0.00129 0.00000 0.02779 0.02807 4.53907 R32 2.30586 -0.00113 0.00000 -0.00024 -0.00024 2.30562 R33 2.68453 -0.00837 0.00000 -0.01342 -0.01345 2.67108 R34 2.30305 0.00256 0.00000 0.00198 0.00211 2.30516 R35 2.67599 -0.00614 0.00000 -0.00537 -0.00548 2.67051 A1 2.10070 0.00036 0.00000 -0.00003 -0.00003 2.10067 A2 2.10486 0.00032 0.00000 0.00107 0.00108 2.10594 A3 2.06475 -0.00062 0.00000 -0.00104 -0.00104 2.06371 A4 2.10299 0.00017 0.00000 -0.00121 -0.00123 2.10176 A5 2.05865 -0.00018 0.00000 -0.00167 -0.00164 2.05701 A6 2.10844 0.00009 0.00000 0.00392 0.00389 2.11233 A7 2.10099 0.00012 0.00000 0.00611 0.00585 2.10684 A8 2.08062 -0.00025 0.00000 -0.00067 -0.00082 2.07979 A9 2.02325 0.00016 0.00000 0.00883 0.00858 2.03183 A10 2.09434 0.00063 0.00000 0.00752 0.00754 2.10188 A11 2.09222 -0.00016 0.00000 -0.00466 -0.00470 2.08752 A12 2.02567 -0.00060 0.00000 -0.00388 -0.00388 2.02179 A13 2.19924 0.00110 0.00000 0.00185 0.00196 2.20120 A14 2.09563 0.00142 0.00000 0.00697 0.00716 2.10279 A15 1.87302 -0.00260 0.00000 -0.00504 -0.00535 1.86767 A16 2.18884 0.00164 0.00000 0.00270 0.00279 2.19164 A17 1.87382 -0.00300 0.00000 -0.00118 -0.00151 1.87231 A18 2.08854 0.00126 0.00000 0.00752 0.00765 2.09619 A19 1.93189 -0.00028 0.00000 0.01204 0.01196 1.94385 A20 1.87002 -0.00013 0.00000 -0.00455 -0.00456 1.86547 A21 1.97999 0.00089 0.00000 0.00315 0.00319 1.98318 A22 1.85809 0.00018 0.00000 0.00405 0.00411 1.86219 A23 1.91221 -0.00005 0.00000 -0.00001 -0.00018 1.91203 A24 1.90710 -0.00066 0.00000 -0.01517 -0.01519 1.89191 A25 1.97606 0.00068 0.00000 -0.00153 -0.00156 1.97450 A26 1.88064 -0.00018 0.00000 0.00234 0.00235 1.88300 A27 1.92227 0.00036 0.00000 0.00917 0.00906 1.93133 A28 1.90864 -0.00067 0.00000 -0.00791 -0.00791 1.90074 A29 1.91878 -0.00033 0.00000 -0.00180 -0.00177 1.91701 A30 1.85296 0.00010 0.00000 -0.00029 -0.00026 1.85269 A31 2.35631 0.00025 0.00000 0.00030 0.00049 2.35680 A32 1.89920 0.00158 0.00000 0.00060 0.00019 1.89938 A33 2.02768 -0.00183 0.00000 -0.00093 -0.00074 2.02693 A34 2.34914 0.00071 0.00000 0.00446 0.00472 2.35386 A35 1.90004 0.00121 0.00000 0.00248 0.00189 1.90193 A36 2.03355 -0.00190 0.00000 -0.00657 -0.00631 2.02724 A37 1.87803 0.00280 0.00000 0.00516 0.00428 1.88231 D1 -0.00323 -0.00003 0.00000 -0.00704 -0.00704 -0.01027 D2 -2.97296 -0.00056 0.00000 -0.01419 -0.01417 -2.98713 D3 2.96768 0.00041 0.00000 -0.00689 -0.00689 2.96079 D4 -0.00205 -0.00012 0.00000 -0.01404 -0.01402 -0.01607 D5 0.01915 -0.00049 0.00000 0.01247 0.01245 0.03159 D6 -2.71132 0.00001 0.00000 0.01620 0.01624 -2.69508 D7 -2.95134 -0.00093 0.00000 0.01243 0.01241 -2.93893 D8 0.60138 -0.00043 0.00000 0.01617 0.01620 0.61758 D9 2.95460 0.00061 0.00000 -0.03409 -0.03407 2.92053 D10 -0.61853 0.00072 0.00000 0.00532 0.00532 -0.61321 D11 -0.01457 0.00008 0.00000 -0.04073 -0.04072 -0.05529 D12 2.69549 0.00018 0.00000 -0.00132 -0.00133 2.69416 D13 2.77356 0.00014 0.00000 0.01464 0.01458 2.78814 D14 -1.49048 0.00014 0.00000 0.02320 0.02316 -1.46732 D15 0.61574 -0.00023 0.00000 0.00302 0.00303 0.61877 D16 -0.78087 0.00024 0.00000 0.05182 0.05178 -0.72909 D17 1.23827 0.00024 0.00000 0.06037 0.06037 1.29864 D18 -2.93869 -0.00013 0.00000 0.04019 0.04023 -2.89846 D19 -0.54969 0.00013 0.00000 -0.00868 -0.00868 -0.55836 D20 1.56335 -0.00041 0.00000 -0.01797 -0.01797 1.54538 D21 -2.70588 -0.00020 0.00000 -0.01217 -0.01212 -2.71800 D22 2.98743 0.00033 0.00000 -0.00771 -0.00769 2.97974 D23 -1.18272 -0.00020 0.00000 -0.01700 -0.01698 -1.19970 D24 0.83123 0.00000 0.00000 -0.01120 -0.01112 0.82011 D25 -0.00799 0.00010 0.00000 -0.00048 -0.00035 -0.00834 D26 -2.61118 0.00013 0.00000 -0.01947 -0.01945 -2.63063 D27 2.62907 0.00017 0.00000 0.00889 0.00906 2.63813 D28 0.02588 0.00020 0.00000 -0.01011 -0.01004 0.01584 D29 -0.48063 0.00024 0.00000 -0.03369 -0.03365 -0.51428 D30 2.66504 -0.00013 0.00000 -0.02444 -0.02440 2.64063 D31 3.12982 0.00019 0.00000 -0.04092 -0.04092 3.08889 D32 -0.00771 -0.00018 0.00000 -0.03167 -0.03167 -0.03938 D33 3.07077 0.00044 0.00000 0.06297 0.06277 3.13354 D34 -0.03586 -0.00023 0.00000 0.04877 0.04859 0.01273 D35 0.43090 0.00022 0.00000 0.04682 0.04648 0.47738 D36 -2.67573 -0.00045 0.00000 0.03262 0.03230 -2.64343 D37 -0.04217 -0.00003 0.00000 0.00027 0.00024 -0.04193 D38 -2.13932 0.00022 0.00000 0.00384 0.00377 -2.13556 D39 2.11594 0.00067 0.00000 0.00977 0.00960 2.12554 D40 -2.21071 -0.00026 0.00000 -0.01778 -0.01769 -2.22840 D41 1.97533 -0.00001 0.00000 -0.01421 -0.01416 1.96116 D42 -0.05259 0.00044 0.00000 -0.00827 -0.00833 -0.06092 D43 2.04299 -0.00008 0.00000 -0.01402 -0.01395 2.02904 D44 -0.05416 0.00018 0.00000 -0.01045 -0.01042 -0.06458 D45 -2.08208 0.00063 0.00000 -0.00451 -0.00458 -2.08667 D46 -0.01475 0.00000 0.00000 0.06191 0.06197 0.04722 D47 3.13005 -0.00029 0.00000 0.06920 0.06925 -3.08389 D48 0.03073 0.00021 0.00000 -0.06799 -0.06816 -0.03743 D49 -3.08304 -0.00036 0.00000 -0.07950 -0.07957 3.12057 Item Value Threshold Converged? Maximum Force 0.008372 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.173199 0.001800 NO RMS Displacement 0.038743 0.001200 NO Predicted change in Energy=-6.018270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906986 0.648368 -0.300603 2 1 0 1.380717 1.212515 -1.117004 3 6 0 0.959232 -0.748877 -0.283873 4 1 0 1.465670 -1.296607 -1.091128 5 6 0 0.187978 -1.417653 0.663481 6 1 0 0.027573 -2.505405 0.592283 7 6 0 0.073707 1.288490 0.615964 8 1 0 -0.144417 2.364464 0.515613 9 6 0 -1.731532 0.593375 -0.336186 10 1 0 -1.509833 1.201174 -1.216807 11 6 0 -1.713250 -0.813163 -0.272402 12 1 0 -1.480477 -1.484250 -1.102953 13 6 0 0.000591 -0.807666 2.007137 14 1 0 -0.898571 -1.231532 2.526725 15 1 0 0.897510 -1.095864 2.625340 16 6 0 -0.096248 0.716559 1.979432 17 1 0 0.710426 1.145279 2.637244 18 1 0 -1.073099 1.044917 2.428238 19 6 0 -2.717274 1.062782 0.677285 20 6 0 -2.698438 -1.220262 0.759605 21 8 0 -3.092947 2.153038 1.075797 22 8 0 -3.084539 -2.287266 1.207302 23 8 0 -3.309778 -0.063176 1.292966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099633 0.000000 3 C 1.398321 2.172283 0.000000 4 H 2.172553 2.510694 1.099159 0.000000 5 C 2.390580 3.392718 1.392686 2.173891 0.000000 6 H 3.393655 4.309940 2.172792 2.522535 1.101818 7 C 1.394348 2.171918 2.396815 3.396241 2.708971 8 H 2.171783 2.513655 3.398545 4.310156 3.799574 9 C 2.639331 3.267890 3.007422 3.789996 2.954334 10 H 2.643112 2.892296 3.281668 3.886943 3.643666 11 C 3.000417 3.793331 2.673279 3.318065 2.203622 12 H 3.300274 3.931816 2.676536 2.952140 2.430734 13 C 2.875282 3.968140 2.484184 3.461902 1.487484 14 H 3.845496 4.944217 3.403505 4.322352 2.164927 15 H 3.406402 4.423487 2.930482 3.765001 2.110894 16 C 2.491925 3.466312 2.895529 3.990084 2.523365 17 H 2.986051 3.814209 3.490365 4.520394 3.276784 18 H 3.394784 4.314863 3.834528 4.930925 3.281605 19 C 3.776674 4.476095 4.209825 5.117717 3.820110 20 C 4.197011 5.106817 3.832701 4.557503 2.894754 21 O 4.489763 5.070171 5.166233 6.113641 4.866653 22 O 5.179189 6.131018 4.576279 5.193129 3.429481 23 O 4.563645 5.425504 4.602288 5.478153 3.803309 6 7 8 9 10 6 H 0.000000 7 C 3.794249 0.000000 8 H 4.873508 1.102437 0.000000 9 C 3.682247 2.156075 2.526113 0.000000 10 H 4.401721 2.423690 2.493769 1.092731 0.000000 11 C 2.577174 2.898164 3.630360 1.408103 2.234017 12 H 2.488131 3.613620 4.383767 2.228786 2.687997 13 C 2.210171 2.516858 3.508287 3.233315 4.087864 14 H 2.494506 3.308601 4.188616 3.495764 4.506188 15 H 2.622387 3.225118 4.184546 4.305348 5.082694 16 C 3.510066 1.488299 2.204694 2.837501 3.528316 17 H 4.239769 2.124027 2.592004 3.887035 4.448188 18 H 4.145720 2.158432 2.502356 2.877405 3.674439 19 C 4.502596 2.800764 2.887924 1.489683 2.250477 20 C 3.018398 3.741558 4.408267 2.329152 3.344000 21 O 5.627835 3.314602 3.008710 2.505932 2.944202 22 O 3.179792 4.807310 5.546290 3.537100 4.530476 23 O 4.194443 3.705847 4.064138 2.361368 3.337265 11 12 13 14 15 11 C 0.000000 12 H 1.092865 0.000000 13 C 2.851943 3.510554 0.000000 14 H 2.945139 3.684704 1.121662 0.000000 15 H 3.910613 4.439125 1.126808 1.803895 0.000000 16 C 3.166307 4.032462 1.527549 2.176766 2.165555 17 H 4.263301 5.069867 2.171381 2.872336 2.248970 18 H 3.340016 4.362562 2.182247 2.285253 2.916350 19 C 2.330052 3.344591 3.557228 3.462945 4.639110 20 C 1.483700 2.241035 3.001888 2.522372 4.053059 21 O 3.538299 4.536174 4.382139 4.286700 5.374030 22 O 2.498587 2.924915 3.513827 2.762953 4.391695 23 O 2.358339 3.332599 3.467398 2.949769 4.532432 16 17 18 19 20 16 C 0.000000 17 H 1.125718 0.000000 18 H 1.124048 1.798532 0.000000 19 C 2.947072 3.949351 2.401971 0.000000 20 C 3.465638 4.554302 3.249169 2.284606 0.000000 21 O 3.443869 4.233124 2.671481 1.220082 3.410978 22 O 4.306859 5.313083 4.079217 3.411543 1.219837 23 O 3.377277 4.407889 2.742160 1.413473 1.413174 21 22 23 21 O 0.000000 22 O 4.442259 0.000000 23 O 2.237361 2.237107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283102 -0.761627 -0.657150 2 1 0 -2.871726 -1.358240 -1.369028 3 6 0 -2.344130 0.635074 -0.685537 4 1 0 -2.973194 1.149768 -1.425482 5 6 0 -1.442312 1.342099 0.105926 6 1 0 -1.304069 2.426694 -0.030253 7 6 0 -1.313508 -1.363541 0.143969 8 1 0 -1.104168 -2.442015 0.052110 9 6 0 0.318090 -0.701081 -1.100095 10 1 0 -0.030986 -1.343135 -1.912483 11 6 0 0.297767 0.706820 -1.087596 12 1 0 -0.065521 1.344596 -1.897298 13 6 0 -1.045603 0.785141 1.426921 14 1 0 -0.080985 1.231200 1.785628 15 1 0 -1.839393 1.094710 2.164323 16 6 0 -0.941108 -0.738751 1.442426 17 1 0 -1.633502 -1.143786 2.232222 18 1 0 0.095851 -1.046886 1.747797 19 6 0 1.451751 -1.128251 -0.233208 20 6 0 1.426216 1.156211 -0.235531 21 8 0 1.893490 -2.201247 0.143815 22 8 0 1.867327 2.240780 0.106718 23 8 0 2.122098 0.022284 0.240932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207186 0.8714776 0.6692062 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 469.7319127244 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) = -0.497422712996E-01 A.U. after 19 cycles Convg = 0.4967D-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 -0.000262887 0.000203840 -0.000607459 2 1 -0.000244007 -0.000152423 -0.000225283 3 6 -0.001620649 0.000424667 0.000089081 4 1 -0.000249146 -0.000014797 -0.000194651 5 6 -0.000940103 -0.000046491 -0.000224577 6 1 0.000268935 0.000146474 0.000413608 7 6 0.002409058 0.002369723 0.000252287 8 1 0.000520589 0.000433858 0.000310854 9 6 0.000102643 -0.000724891 0.001602267 10 1 0.000187334 0.000018662 0.000117233 11 6 0.001040165 0.000250361 -0.004421419 12 1 0.001029746 -0.000349743 0.000549745 13 6 0.000504314 0.004167310 0.001670345 14 1 -0.000983433 -0.001384828 -0.001297475 15 1 -0.000503450 -0.000931564 0.000447650 16 6 -0.000889781 -0.004240857 0.000295719 17 1 0.000168118 0.000355840 -0.000617062 18 1 0.000153551 0.000317203 -0.000398117 19 6 -0.001752158 -0.004104106 0.001010874 20 6 -0.001909945 0.002824623 0.001446047 21 8 -0.000745838 -0.000059319 -0.000783607 22 8 -0.000352158 -0.000562823 0.000970191 23 8 0.004069102 0.001059281 -0.000406252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421419 RMS 0.001440289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003757249 RMS 0.000781524 Search for a saddle point. Step number 27 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.09003 0.00009 0.00308 0.00610 0.00846 Eigenvalues --- 0.01089 0.01225 0.01261 0.01625 0.01817 Eigenvalues --- 0.02349 0.02555 0.02828 0.02854 0.03263 Eigenvalues --- 0.03505 0.03609 0.03908 0.04175 0.04864 Eigenvalues --- 0.05125 0.06038 0.06190 0.06447 0.06574 Eigenvalues --- 0.06995 0.07800 0.08472 0.09027 0.09631 Eigenvalues --- 0.10044 0.11472 0.11521 0.12407 0.13602 Eigenvalues --- 0.14123 0.15904 0.18885 0.22363 0.23117 Eigenvalues --- 0.25683 0.28160 0.29089 0.30396 0.31464 Eigenvalues --- 0.31973 0.33199 0.34909 0.35515 0.36055 Eigenvalues --- 0.36212 0.37947 0.39880 0.40610 0.42135 Eigenvalues --- 0.44139 0.45408 0.46657 0.50606 0.61886 Eigenvalues --- 0.68025 0.89242 0.943101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50396 0.45186 0.32616 0.20084 0.17855 D26 D36 R16 D35 D30 1 -0.16186 -0.14373 -0.13203 -0.12974 0.12418 RFO step: Lambda0=3.883641668D-07 Lambda=-1.38040407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.03000229 RMS(Int)= 0.00060627 Iteration 2 RMS(Cart)= 0.00077379 RMS(Int)= 0.00009782 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00009782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 -0.00002 0.00000 -0.00015 -0.00015 2.07786 R2 2.64244 0.00028 0.00000 -0.00164 -0.00163 2.64082 R3 2.63494 -0.00018 0.00000 0.00015 0.00013 2.63507 R4 2.07711 0.00004 0.00000 0.00031 0.00031 2.07742 R5 2.63179 -0.00011 0.00000 0.00168 0.00171 2.63351 R6 2.08213 0.00031 0.00000 0.00077 0.00071 2.08284 R7 4.16424 -0.00195 0.00000 -0.03422 -0.03429 4.12996 R8 4.59342 -0.00007 0.00000 -0.00868 -0.00844 4.58498 R9 2.81094 -0.00068 0.00000 0.00186 0.00200 2.81294 R10 4.87015 -0.00099 0.00000 -0.01414 -0.01403 4.85612 R11 2.08330 -0.00034 0.00000 -0.00035 -0.00031 2.08299 R12 4.07439 0.00032 0.00000 0.01719 0.01721 4.09161 R13 2.81248 0.00118 0.00000 0.00007 0.00005 2.81253 R14 4.77366 0.00119 0.00000 0.03584 0.03576 4.80942 R15 2.06496 -0.00005 0.00000 -0.00055 -0.00055 2.06441 R16 2.66093 -0.00078 0.00000 0.00606 0.00610 2.66703 R17 5.36210 -0.00037 0.00000 -0.00393 -0.00405 5.35805 R18 5.43751 -0.00055 0.00000 0.01896 0.01911 5.45662 R19 2.81509 -0.00020 0.00000 -0.00165 -0.00166 2.81343 R20 2.06522 0.00004 0.00000 -0.00012 -0.00022 2.06499 R21 5.38939 0.00105 0.00000 -0.03384 -0.03414 5.35525 R22 5.56551 0.00148 0.00000 -0.09544 -0.09540 5.47010 R23 2.80379 0.00208 0.00000 0.00253 0.00252 2.80630 R24 2.11963 -0.00019 0.00000 0.00264 0.00266 2.12229 R25 2.12936 0.00008 0.00000 -0.00110 -0.00110 2.12826 R26 2.88665 -0.00186 0.00000 -0.00451 -0.00449 2.88216 R27 4.76659 -0.00102 0.00000 -0.14732 -0.14763 4.61896 R28 5.22122 -0.00045 0.00000 -0.07340 -0.07320 5.14802 R29 2.12730 -0.00010 0.00000 0.00033 0.00033 2.12762 R30 2.12414 -0.00003 0.00000 -0.00037 -0.00036 2.12379 R31 4.53907 0.00013 0.00000 0.02140 0.02158 4.56065 R32 2.30562 -0.00008 0.00000 0.00027 0.00027 2.30590 R33 2.67108 -0.00376 0.00000 -0.00369 -0.00376 2.66731 R34 2.30516 0.00114 0.00000 0.00134 0.00126 2.30641 R35 2.67051 -0.00266 0.00000 -0.00404 -0.00407 2.66644 A1 2.10067 0.00025 0.00000 0.00060 0.00064 2.10131 A2 2.10594 0.00039 0.00000 0.00090 0.00093 2.10687 A3 2.06371 -0.00061 0.00000 -0.00118 -0.00126 2.06245 A4 2.10176 -0.00017 0.00000 -0.00001 0.00000 2.10175 A5 2.05701 0.00053 0.00000 0.00217 0.00214 2.05916 A6 2.11233 -0.00030 0.00000 -0.00252 -0.00251 2.10982 A7 2.10684 0.00020 0.00000 -0.00404 -0.00402 2.10282 A8 2.07979 0.00043 0.00000 0.00541 0.00531 2.08511 A9 2.03183 -0.00051 0.00000 -0.00466 -0.00461 2.02722 A10 2.10188 0.00004 0.00000 0.00082 0.00087 2.10275 A11 2.08752 0.00009 0.00000 -0.00075 -0.00082 2.08670 A12 2.02179 0.00021 0.00000 -0.00046 -0.00043 2.02136 A13 2.20120 -0.00009 0.00000 -0.00097 -0.00093 2.20027 A14 2.10279 0.00033 0.00000 0.00034 0.00040 2.10319 A15 1.86767 -0.00048 0.00000 -0.00121 -0.00128 1.86638 A16 2.19164 0.00079 0.00000 0.00235 0.00249 2.19413 A17 1.87231 -0.00117 0.00000 -0.00232 -0.00249 1.86982 A18 2.09619 0.00066 0.00000 0.00320 0.00326 2.09945 A19 1.94385 -0.00148 0.00000 -0.00853 -0.00846 1.93539 A20 1.86547 -0.00006 0.00000 0.00610 0.00625 1.87172 A21 1.98318 0.00007 0.00000 0.00028 -0.00012 1.98306 A22 1.86219 -0.00011 0.00000 -0.00215 -0.00223 1.85997 A23 1.91203 0.00139 0.00000 -0.00040 -0.00028 1.91175 A24 1.89191 0.00018 0.00000 0.00512 0.00521 1.89712 A25 1.97450 0.00055 0.00000 0.00247 0.00243 1.97692 A26 1.88300 -0.00039 0.00000 -0.00366 -0.00365 1.87934 A27 1.93133 -0.00059 0.00000 -0.00214 -0.00223 1.92910 A28 1.90074 -0.00002 0.00000 0.00125 0.00126 1.90200 A29 1.91701 0.00038 0.00000 0.00025 0.00029 1.91730 A30 1.85269 0.00003 0.00000 0.00178 0.00186 1.85455 A31 2.35680 -0.00058 0.00000 -0.00098 -0.00090 2.35590 A32 1.89938 0.00113 0.00000 0.00251 0.00229 1.90167 A33 2.02693 -0.00055 0.00000 -0.00140 -0.00132 2.02562 A34 2.35386 0.00052 0.00000 0.00096 0.00101 2.35488 A35 1.90193 0.00024 0.00000 0.00114 0.00103 1.90296 A36 2.02724 -0.00075 0.00000 -0.00206 -0.00201 2.02523 A37 1.88231 0.00033 0.00000 0.00189 0.00156 1.88387 D1 -0.01027 0.00006 0.00000 0.00825 0.00823 -0.00204 D2 -2.98713 -0.00033 0.00000 0.01096 0.01092 -2.97621 D3 2.96079 0.00024 0.00000 0.01042 0.01040 2.97119 D4 -0.01607 -0.00016 0.00000 0.01314 0.01309 -0.00298 D5 0.03159 0.00002 0.00000 -0.00545 -0.00548 0.02611 D6 -2.69508 -0.00095 0.00000 -0.00428 -0.00432 -2.69940 D7 -2.93893 -0.00014 0.00000 -0.00760 -0.00763 -2.94656 D8 0.61758 -0.00111 0.00000 -0.00643 -0.00646 0.61112 D9 2.92053 0.00071 0.00000 0.01649 0.01649 2.93701 D10 -0.61321 0.00093 0.00000 0.00596 0.00598 -0.60723 D11 -0.05529 0.00030 0.00000 0.01897 0.01894 -0.03635 D12 2.69416 0.00052 0.00000 0.00844 0.00843 2.70259 D13 2.78814 -0.00019 0.00000 -0.04038 -0.04036 2.74778 D14 -1.46732 -0.00115 0.00000 -0.04392 -0.04390 -1.51121 D15 0.61877 -0.00093 0.00000 -0.03327 -0.03322 0.58556 D16 -0.72909 0.00016 0.00000 -0.05046 -0.05043 -0.77952 D17 1.29864 -0.00080 0.00000 -0.05399 -0.05396 1.24468 D18 -2.89846 -0.00057 0.00000 -0.04335 -0.04328 -2.94174 D19 -0.55836 0.00078 0.00000 -0.02155 -0.02152 -0.57988 D20 1.54538 0.00084 0.00000 -0.02094 -0.02092 1.52445 D21 -2.71800 0.00033 0.00000 -0.02206 -0.02199 -2.73999 D22 2.97974 -0.00010 0.00000 -0.02073 -0.02072 2.95903 D23 -1.19970 -0.00005 0.00000 -0.02013 -0.02012 -1.21982 D24 0.82011 -0.00056 0.00000 -0.02125 -0.02119 0.79892 D25 -0.00834 0.00052 0.00000 0.00599 0.00606 -0.00228 D26 -2.63063 -0.00012 0.00000 -0.00100 -0.00103 -2.63167 D27 2.63813 0.00013 0.00000 0.00231 0.00246 2.64059 D28 0.01584 -0.00052 0.00000 -0.00469 -0.00463 0.01121 D29 -0.51428 0.00029 0.00000 0.03628 0.03630 -0.47798 D30 2.64063 0.00048 0.00000 0.02413 0.02413 2.66476 D31 3.08889 0.00078 0.00000 0.04012 0.04007 3.12897 D32 -0.03938 0.00098 0.00000 0.02797 0.02790 -0.01148 D33 3.13354 0.00045 0.00000 -0.01786 -0.01770 3.11584 D34 0.01273 -0.00015 0.00000 -0.02015 -0.02015 -0.00743 D35 0.47738 -0.00024 0.00000 -0.02422 -0.02419 0.45319 D36 -2.64343 -0.00084 0.00000 -0.02651 -0.02664 -2.67007 D37 -0.04193 -0.00002 0.00000 0.03780 0.03772 -0.00422 D38 -2.13556 0.00013 0.00000 0.03997 0.03990 -2.09566 D39 2.12554 -0.00010 0.00000 0.03698 0.03679 2.16233 D40 -2.22840 0.00079 0.00000 0.04917 0.04918 -2.17922 D41 1.96116 0.00094 0.00000 0.05134 0.05136 2.01253 D42 -0.06092 0.00071 0.00000 0.04836 0.04825 -0.01267 D43 2.02904 0.00007 0.00000 0.04910 0.04908 2.07812 D44 -0.06458 0.00022 0.00000 0.05127 0.05126 -0.01332 D45 -2.08667 -0.00001 0.00000 0.04828 0.04815 -2.03851 D46 0.04722 -0.00105 0.00000 -0.04040 -0.04041 0.00682 D47 -3.08389 -0.00089 0.00000 -0.04996 -0.04999 -3.13387 D48 -0.03743 0.00076 0.00000 0.03762 0.03762 0.00019 D49 3.12057 0.00026 0.00000 0.03578 0.03565 -3.12696 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.119349 0.001800 NO RMS Displacement 0.029913 0.001200 NO Predicted change in Energy=-5.997618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911901 0.647758 -0.309004 2 1 0 1.385121 1.203434 -1.131384 3 6 0 0.954794 -0.748794 -0.282560 4 1 0 1.460289 -1.305470 -1.084496 5 6 0 0.174004 -1.409114 0.664246 6 1 0 0.023510 -2.499255 0.602813 7 6 0 0.088990 1.298582 0.609497 8 1 0 -0.118196 2.376519 0.508854 9 6 0 -1.732820 0.594811 -0.325245 10 1 0 -1.521653 1.215101 -1.199358 11 6 0 -1.704994 -0.815548 -0.280936 12 1 0 -1.469469 -1.475566 -1.119387 13 6 0 -0.029030 -0.793274 2.004125 14 1 0 -0.959719 -1.191067 2.490809 15 1 0 0.834353 -1.113004 2.652760 16 6 0 -0.080355 0.730752 1.974782 17 1 0 0.748281 1.137466 2.619434 18 1 0 -1.041297 1.089204 2.434308 19 6 0 -2.717255 1.041539 0.698405 20 6 0 -2.680273 -1.240003 0.755398 21 8 0 -3.123698 2.123419 1.089930 22 8 0 -3.069625 -2.314403 1.183994 23 8 0 -3.272872 -0.093846 1.326475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099555 0.000000 3 C 1.397461 2.171838 0.000000 4 H 2.171915 2.510467 1.099324 0.000000 5 C 2.392160 3.393597 1.393591 2.173332 0.000000 6 H 3.394752 4.309447 2.171472 2.517235 1.102193 7 C 1.394417 2.172481 2.395231 3.395756 2.709583 8 H 2.172236 2.515248 3.397827 4.311314 3.800072 9 C 2.645300 3.277474 3.005056 3.792555 2.937820 10 H 2.652695 2.907592 3.290925 3.906207 3.637963 11 C 2.998364 3.787923 2.660625 3.302234 2.185480 12 H 3.291830 3.914826 2.665619 2.934899 2.426266 13 C 2.883138 3.977195 2.489742 3.466987 1.488542 14 H 3.837081 4.934794 3.398903 4.318835 2.160835 15 H 3.446497 4.470903 2.960280 3.794195 2.116112 16 C 2.491413 3.466888 2.890707 3.984842 2.522148 17 H 2.973606 3.805069 3.467304 4.493772 3.261537 18 H 3.396412 4.314476 3.839790 4.937041 3.294187 19 C 3.786912 4.494866 4.201372 5.112637 3.790282 20 C 4.195271 5.104679 3.812132 4.531418 2.860734 21 O 4.518922 5.109800 5.173726 6.123590 4.851272 22 O 5.182276 6.130327 4.560467 5.165667 3.407465 23 O 4.553799 5.424103 4.570679 5.448268 3.748257 6 7 8 9 10 6 H 0.000000 7 C 3.798407 0.000000 8 H 4.878738 1.102273 0.000000 9 C 3.676851 2.165185 2.545037 0.000000 10 H 4.408150 2.423447 2.497313 1.092439 0.000000 11 C 2.569748 2.912180 3.651163 1.411330 2.236213 12 H 2.498579 3.621288 4.394959 2.233042 2.692361 13 C 2.208349 2.516898 3.505906 3.202444 4.064947 14 H 2.498525 3.292032 4.167011 3.423041 4.441030 15 H 2.604120 3.247497 4.204814 4.286668 5.080320 16 C 3.510845 1.488325 2.204297 2.835356 3.519531 17 H 4.221113 2.121431 2.596263 3.888633 4.443174 18 H 4.167161 2.156693 2.493325 2.887518 3.667440 19 C 4.478632 2.819394 2.928004 1.488804 2.249686 20 C 2.986543 3.759589 4.438947 2.330665 3.345296 21 O 5.613495 3.351498 3.071604 2.504777 2.938100 22 O 3.152685 4.833275 5.583144 3.539545 4.531443 23 O 4.144371 3.708777 4.089399 2.360972 3.340649 11 12 13 14 15 11 C 0.000000 12 H 1.092747 0.000000 13 C 2.833876 3.506667 0.000000 14 H 2.894654 3.657090 1.123068 0.000000 15 H 3.891444 4.434878 1.126226 1.803058 0.000000 16 C 3.181000 4.046154 1.525173 2.175535 2.166976 17 H 4.271412 5.071995 2.170386 2.890652 2.252362 18 H 3.382473 4.403422 2.180244 2.282429 2.900949 19 C 2.330783 3.346215 3.506849 3.359490 4.590804 20 C 1.485031 2.244183 2.964451 2.444249 3.996086 21 O 3.539707 4.535444 4.349692 4.198939 5.346312 22 O 2.500960 2.927407 3.497380 2.724217 4.340701 23 O 2.358572 3.338211 3.386874 2.812515 4.434751 16 17 18 19 20 16 C 0.000000 17 H 1.125890 0.000000 18 H 1.123860 1.799775 0.000000 19 C 2.946009 3.963520 2.413393 0.000000 20 C 3.482865 4.569679 3.306083 2.282553 0.000000 21 O 3.461853 4.278284 2.685768 1.220227 3.408981 22 O 4.339822 5.343434 4.154749 3.409150 1.220502 23 O 3.360421 4.399720 2.758048 1.411482 1.411020 21 22 23 21 O 0.000000 22 O 4.439148 0.000000 23 O 2.234832 2.234386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305843 -0.714363 -0.661650 2 1 0 -2.910689 -1.282326 -1.383177 3 6 0 -2.328622 0.682908 -0.664892 4 1 0 -2.949847 1.227827 -1.389914 5 6 0 -1.399122 1.353830 0.127567 6 1 0 -1.248452 2.439821 0.014649 7 6 0 -1.353687 -1.355371 0.130124 8 1 0 -1.177127 -2.438383 0.025640 9 6 0 0.302583 -0.701436 -1.101607 10 1 0 -0.052598 -1.339143 -1.914380 11 6 0 0.297687 0.709838 -1.089985 12 1 0 -0.061778 1.353145 -1.896853 13 6 0 -0.990964 0.767115 1.433297 14 1 0 0.009946 1.162407 1.754555 15 1 0 -1.735804 1.115104 2.203039 16 6 0 -0.961725 -0.757775 1.435635 17 1 0 -1.680877 -1.136558 2.214720 18 1 0 0.056399 -1.119529 1.744856 19 6 0 1.433243 -1.138341 -0.237167 20 6 0 1.430900 1.144208 -0.234140 21 8 0 1.885231 -2.216553 0.112293 22 8 0 1.895614 2.222562 0.098753 23 8 0 2.094671 0.003236 0.264425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216733 0.8748254 0.6711081 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 470.0872926845 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) = -0.502535359738E-01 A.U. after 15 cycles Convg = 0.3047D-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 -0.000359292 -0.000081721 -0.000537478 2 1 -0.000107212 -0.000091436 -0.000114282 3 6 -0.001129448 0.000535653 -0.000232651 4 1 -0.000110564 -0.000000682 -0.000101556 5 6 -0.000683672 -0.000179247 0.000204068 6 1 -0.000032723 0.000167436 0.000269911 7 6 0.000963486 0.001538775 -0.000058550 8 1 0.000206930 0.000237405 -0.000004328 9 6 0.000729837 -0.002426659 0.001292833 10 1 0.000100408 -0.000032378 0.000006205 11 6 0.001322487 0.002179963 -0.002872479 12 1 0.000447733 -0.000102783 0.000237828 13 6 0.000150379 0.002420892 0.001271041 14 1 -0.000209325 -0.001103791 -0.000645205 15 1 -0.000233054 -0.000675170 0.000161708 16 6 -0.000518031 -0.002650728 0.000427253 17 1 0.000087002 0.000339169 -0.000361446 18 1 0.000006165 0.000319086 -0.000232672 19 6 -0.000743719 -0.002245895 0.000369180 20 6 -0.001648067 0.000847157 0.001056221 21 8 -0.000221332 0.000218263 -0.000265982 22 8 0.000333533 0.000034971 0.000372613 23 8 0.001648478 0.000751719 -0.000242231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872479 RMS 0.000939515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002544632 RMS 0.000527858 Search for a saddle point. Step number 28 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 Eigenvalues --- -0.08958 -0.00001 0.00251 0.00692 0.00757 Eigenvalues --- 0.01057 0.01218 0.01251 0.01619 0.01820 Eigenvalues --- 0.02367 0.02569 0.02819 0.02836 0.03291 Eigenvalues --- 0.03500 0.03613 0.03918 0.04169 0.04843 Eigenvalues --- 0.05123 0.06155 0.06361 0.06458 0.06607 Eigenvalues --- 0.07032 0.07849 0.08559 0.09041 0.09642 Eigenvalues --- 0.10056 0.11477 0.11532 0.12444 0.13580 Eigenvalues --- 0.14130 0.15904 0.18976 0.22405 0.23209 Eigenvalues --- 0.25865 0.28193 0.29119 0.30420 0.31484 Eigenvalues --- 0.32036 0.33250 0.34932 0.35532 0.36145 Eigenvalues --- 0.36219 0.38051 0.39885 0.40626 0.42371 Eigenvalues --- 0.44175 0.45483 0.46665 0.50626 0.61885 Eigenvalues --- 0.68058 0.89410 0.943211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50685 0.44062 0.33380 0.19496 0.17902 D26 D36 D35 R16 D29 1 -0.16384 -0.15012 -0.13338 -0.13284 0.13263 RFO step: Lambda0=2.463015458D-06 Lambda=-5.85982339D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.01850698 RMS(Int)= 0.00023902 Iteration 2 RMS(Cart)= 0.00028915 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07786 -0.00001 0.00000 -0.00003 -0.00003 2.07783 R2 2.64082 0.00010 0.00000 0.00189 0.00192 2.64274 R3 2.63507 -0.00005 0.00000 -0.00266 -0.00261 2.63246 R4 2.07742 0.00002 0.00000 0.00026 0.00026 2.07768 R5 2.63351 0.00016 0.00000 -0.00353 -0.00355 2.62996 R6 2.08284 0.00015 0.00000 -0.00087 -0.00087 2.08197 R7 4.12996 -0.00153 0.00000 0.01360 0.01357 4.14353 R8 4.58498 -0.00009 0.00000 0.00618 0.00623 4.59121 R9 2.81294 -0.00069 0.00000 -0.00005 -0.00007 2.81286 R10 4.85612 -0.00061 0.00000 0.02115 0.02114 4.87726 R11 2.08299 -0.00017 0.00000 -0.00091 -0.00090 2.08209 R12 4.09161 -0.00069 0.00000 -0.01421 -0.01417 4.07743 R13 2.81253 0.00094 0.00000 0.00502 0.00504 2.81757 R14 4.80942 0.00068 0.00000 -0.01915 -0.01917 4.79025 R15 2.06441 0.00000 0.00000 0.00100 0.00100 2.06542 R16 2.66703 -0.00254 0.00000 -0.01317 -0.01316 2.65387 R17 5.35805 -0.00047 0.00000 -0.00495 -0.00496 5.35309 R18 5.45662 0.00018 0.00000 0.01791 0.01791 5.47453 R19 2.81343 -0.00014 0.00000 0.00234 0.00235 2.81578 R20 2.06499 0.00001 0.00000 -0.00072 -0.00074 2.06425 R21 5.35525 0.00068 0.00000 -0.02077 -0.02083 5.33442 R22 5.47010 0.00117 0.00000 -0.07702 -0.07703 5.39308 R23 2.80630 0.00148 0.00000 0.00556 0.00557 2.81187 R24 2.12229 -0.00028 0.00000 0.00087 0.00087 2.12317 R25 2.12826 0.00011 0.00000 0.00020 0.00020 2.12846 R26 2.88216 -0.00076 0.00000 -0.00780 -0.00783 2.87433 R27 4.61896 -0.00022 0.00000 -0.12761 -0.12758 4.49138 R28 5.14802 -0.00036 0.00000 -0.18967 -0.18968 4.95834 R29 2.12762 -0.00002 0.00000 0.00047 0.00047 2.12809 R30 2.12379 -0.00007 0.00000 0.00132 0.00132 2.12511 R31 4.56065 -0.00011 0.00000 0.00229 0.00230 4.56296 R32 2.30590 0.00018 0.00000 0.00086 0.00086 2.30675 R33 2.66731 -0.00183 0.00000 -0.00573 -0.00574 2.66158 R34 2.30641 0.00015 0.00000 -0.00223 -0.00222 2.30419 R35 2.66644 -0.00110 0.00000 -0.00131 -0.00132 2.66512 A1 2.10131 0.00014 0.00000 -0.00080 -0.00079 2.10052 A2 2.10687 0.00023 0.00000 0.00171 0.00172 2.10859 A3 2.06245 -0.00035 0.00000 -0.00092 -0.00094 2.06151 A4 2.10175 -0.00014 0.00000 -0.00226 -0.00222 2.09954 A5 2.05916 0.00037 0.00000 0.00288 0.00279 2.06195 A6 2.10982 -0.00019 0.00000 -0.00011 -0.00007 2.10975 A7 2.10282 0.00020 0.00000 0.00252 0.00248 2.10529 A8 2.08511 0.00035 0.00000 0.01234 0.01210 2.09720 A9 2.02722 -0.00042 0.00000 -0.00537 -0.00544 2.02179 A10 2.10275 -0.00006 0.00000 0.00258 0.00260 2.10534 A11 2.08670 0.00005 0.00000 0.00039 0.00031 2.08701 A12 2.02136 0.00027 0.00000 0.00064 0.00065 2.02201 A13 2.20027 -0.00025 0.00000 0.00016 0.00016 2.20044 A14 2.10319 0.00001 0.00000 -0.00119 -0.00118 2.10200 A15 1.86638 0.00016 0.00000 0.00289 0.00287 1.86926 A16 2.19413 0.00029 0.00000 0.00744 0.00743 2.20156 A17 1.86982 -0.00042 0.00000 -0.00171 -0.00176 1.86806 A18 2.09945 0.00029 0.00000 0.00091 0.00088 2.10033 A19 1.93539 -0.00120 0.00000 -0.01671 -0.01665 1.91874 A20 1.87172 -0.00009 0.00000 0.00004 0.00011 1.87182 A21 1.98306 0.00001 0.00000 -0.00094 -0.00114 1.98192 A22 1.85997 -0.00004 0.00000 -0.00185 -0.00198 1.85799 A23 1.91175 0.00112 0.00000 0.01287 0.01291 1.92466 A24 1.89712 0.00018 0.00000 0.00666 0.00668 1.90380 A25 1.97692 0.00032 0.00000 0.00463 0.00451 1.98143 A26 1.87934 -0.00023 0.00000 -0.00768 -0.00766 1.87168 A27 1.92910 -0.00059 0.00000 -0.00431 -0.00428 1.92482 A28 1.90200 0.00007 0.00000 0.00381 0.00386 1.90586 A29 1.91730 0.00036 0.00000 0.00264 0.00268 1.91998 A30 1.85455 0.00005 0.00000 0.00058 0.00054 1.85509 A31 2.35590 -0.00045 0.00000 -0.00300 -0.00299 2.35291 A32 1.90167 0.00057 0.00000 -0.00007 -0.00011 1.90156 A33 2.02562 -0.00012 0.00000 0.00306 0.00307 2.02869 A34 2.35488 0.00004 0.00000 -0.00633 -0.00636 2.34851 A35 1.90296 0.00001 0.00000 0.00024 0.00015 1.90311 A36 2.02523 -0.00005 0.00000 0.00637 0.00634 2.03156 A37 1.88387 -0.00031 0.00000 -0.00135 -0.00142 1.88245 D1 -0.00204 0.00003 0.00000 0.00279 0.00280 0.00076 D2 -2.97621 -0.00025 0.00000 -0.00061 -0.00061 -2.97682 D3 2.97119 0.00016 0.00000 0.00284 0.00288 2.97407 D4 -0.00298 -0.00012 0.00000 -0.00056 -0.00052 -0.00351 D5 0.02611 0.00013 0.00000 0.00022 0.00022 0.02634 D6 -2.69940 -0.00066 0.00000 -0.00981 -0.00980 -2.70919 D7 -2.94656 0.00001 0.00000 0.00042 0.00039 -2.94616 D8 0.61112 -0.00078 0.00000 -0.00961 -0.00963 0.60149 D9 2.93701 0.00038 0.00000 -0.00211 -0.00213 2.93488 D10 -0.60723 0.00064 0.00000 0.02352 0.02362 -0.58362 D11 -0.03635 0.00009 0.00000 -0.00531 -0.00534 -0.04169 D12 2.70259 0.00034 0.00000 0.02032 0.02040 2.72300 D13 2.74778 -0.00013 0.00000 -0.03701 -0.03705 2.71072 D14 -1.51121 -0.00086 0.00000 -0.04808 -0.04805 -1.55927 D15 0.58556 -0.00069 0.00000 -0.04029 -0.04030 0.54525 D16 -0.77952 0.00024 0.00000 -0.01090 -0.01095 -0.79046 D17 1.24468 -0.00049 0.00000 -0.02197 -0.02195 1.22273 D18 -2.94174 -0.00031 0.00000 -0.01418 -0.01420 -2.95594 D19 -0.57988 0.00057 0.00000 -0.00922 -0.00924 -0.58912 D20 1.52445 0.00069 0.00000 -0.00683 -0.00688 1.51758 D21 -2.73999 0.00031 0.00000 -0.01281 -0.01279 -2.75278 D22 2.95903 -0.00012 0.00000 -0.01926 -0.01925 2.93978 D23 -1.21982 0.00001 0.00000 -0.01687 -0.01689 -1.23671 D24 0.79892 -0.00037 0.00000 -0.02284 -0.02281 0.77611 D25 -0.00228 0.00021 0.00000 0.00242 0.00245 0.00016 D26 -2.63167 -0.00015 0.00000 -0.01039 -0.01041 -2.64207 D27 2.64059 0.00007 0.00000 0.00598 0.00601 2.64660 D28 0.01121 -0.00029 0.00000 -0.00683 -0.00684 0.00436 D29 -0.47798 0.00004 0.00000 -0.00915 -0.00915 -0.48713 D30 2.66476 0.00025 0.00000 -0.00324 -0.00323 2.66153 D31 3.12897 0.00027 0.00000 -0.01285 -0.01285 3.11612 D32 -0.01148 0.00047 0.00000 -0.00694 -0.00692 -0.01840 D33 3.11584 0.00033 0.00000 0.03938 0.03933 -3.12802 D34 -0.00743 0.00000 0.00000 0.01844 0.01844 0.01102 D35 0.45319 -0.00002 0.00000 0.02504 0.02500 0.47819 D36 -2.67007 -0.00035 0.00000 0.00410 0.00412 -2.66596 D37 -0.00422 0.00001 0.00000 0.03173 0.03169 0.02747 D38 -2.09566 0.00004 0.00000 0.03582 0.03579 -2.05986 D39 2.16233 -0.00026 0.00000 0.03147 0.03143 2.19376 D40 -2.17922 0.00070 0.00000 0.04440 0.04443 -2.13479 D41 2.01253 0.00074 0.00000 0.04848 0.04854 2.06107 D42 -0.01267 0.00044 0.00000 0.04414 0.04417 0.03150 D43 2.07812 0.00003 0.00000 0.03579 0.03574 2.11386 D44 -0.01332 0.00006 0.00000 0.03987 0.03985 0.02653 D45 -2.03851 -0.00024 0.00000 0.03553 0.03548 -2.00303 D46 0.00682 -0.00048 0.00000 0.01843 0.01841 0.02523 D47 -3.13387 -0.00032 0.00000 0.02309 0.02310 -3.11078 D48 0.00019 0.00030 0.00000 -0.02275 -0.02273 -0.02254 D49 -3.12696 0.00004 0.00000 -0.03911 -0.03920 3.11702 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.091868 0.001800 NO RMS Displacement 0.018522 0.001200 NO Predicted change in Energy=-2.259422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901767 0.650822 -0.314422 2 1 0 1.366595 1.205260 -1.142384 3 6 0 0.950411 -0.746486 -0.284383 4 1 0 1.454717 -1.301301 -1.088542 5 6 0 0.182559 -1.409680 0.668216 6 1 0 0.034678 -2.499888 0.609960 7 6 0 0.084026 1.299218 0.608311 8 1 0 -0.130684 2.375342 0.509254 9 6 0 -1.727500 0.593259 -0.327424 10 1 0 -1.516626 1.215822 -1.200655 11 6 0 -1.698405 -0.810191 -0.285911 12 1 0 -1.461020 -1.474586 -1.119858 13 6 0 -0.047551 -0.794202 2.003836 14 1 0 -0.995508 -1.196713 2.452929 15 1 0 0.791644 -1.130534 2.675595 16 6 0 -0.082223 0.726153 1.974700 17 1 0 0.756733 1.127919 2.609461 18 1 0 -1.035934 1.098240 2.440123 19 6 0 -2.709038 1.041733 0.700043 20 6 0 -2.665368 -1.235357 0.762084 21 8 0 -3.102972 2.126439 1.097900 22 8 0 -3.021011 -2.311325 1.212159 23 8 0 -3.269303 -0.090703 1.322468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099539 0.000000 3 C 1.398477 2.172254 0.000000 4 H 2.171589 2.508687 1.099462 0.000000 5 C 2.393430 3.393836 1.391714 2.171711 0.000000 6 H 3.396072 4.309621 2.170907 2.517545 1.101734 7 C 1.393038 2.172267 2.394249 3.394231 2.711351 8 H 2.172179 2.517706 3.397710 4.310934 3.801286 9 C 2.629929 3.257626 2.994657 3.780894 2.941324 10 H 2.636903 2.883829 3.282754 3.895813 3.643236 11 C 2.982661 3.766937 2.649582 3.290529 2.192663 12 H 3.278543 3.895829 2.653892 2.921049 2.429563 13 C 2.891992 3.987023 2.496828 3.475163 1.488504 14 H 3.830309 4.926995 3.388537 4.307732 2.149046 15 H 3.482177 4.512589 2.989008 3.825906 2.116241 16 C 2.492788 3.470566 2.887638 3.981985 2.517696 17 H 2.966100 3.801875 3.453294 4.479232 3.246154 18 H 3.397409 4.314853 3.843373 4.940912 3.303641 19 C 3.770924 4.475719 4.190273 5.101539 3.791013 20 C 4.176241 5.083339 3.795780 4.517108 2.854802 21 O 4.495557 5.083746 5.156968 6.107574 4.845976 22 O 5.147130 6.096009 4.523334 5.132788 3.372195 23 O 4.541706 5.408009 4.562675 5.440118 3.752745 6 7 8 9 10 6 H 0.000000 7 C 3.799427 0.000000 8 H 4.879073 1.101796 0.000000 9 C 3.681239 2.157685 2.534890 0.000000 10 H 4.414904 2.416899 2.487792 1.092971 0.000000 11 C 2.580937 2.902808 3.638358 1.404365 2.230365 12 H 2.506118 3.614930 4.386997 2.230458 2.692195 13 C 2.204318 2.519367 3.505238 3.190932 4.057973 14 H 2.481145 3.285982 4.157568 3.386765 4.409146 15 H 2.591327 3.267733 4.223137 4.282018 5.085156 16 C 3.504786 1.490993 2.206741 2.832732 3.518547 17 H 4.204801 2.118132 2.598932 3.883629 4.437666 18 H 4.176390 2.156441 2.485704 2.896996 3.674256 19 C 4.480979 2.806407 2.909093 1.490045 2.250513 20 C 2.985369 3.742577 4.418789 2.326040 3.343686 21 O 5.611224 3.328806 3.040222 2.504818 2.937528 22 O 3.120165 4.800199 5.550938 3.532718 4.530520 23 O 4.150678 3.699556 4.073527 2.359472 3.338418 11 12 13 14 15 11 C 0.000000 12 H 1.092356 0.000000 13 C 2.822855 3.495466 0.000000 14 H 2.853893 3.613686 1.123531 0.000000 15 H 3.882458 4.427000 1.126334 1.802185 0.000000 16 C 3.175336 4.039879 1.521030 2.181790 2.168452 17 H 4.262294 5.059573 2.169840 2.915264 2.259690 18 H 3.392969 4.412890 2.179124 2.295344 2.891872 19 C 2.328757 3.346857 3.486266 3.319554 4.569062 20 C 1.487978 2.247085 2.930790 2.376738 3.952651 21 O 3.537165 4.536721 4.322784 4.161833 5.316487 22 O 2.499380 2.927799 3.430725 2.623840 4.251147 23 O 2.360565 3.339158 3.367322 2.769719 4.404939 16 17 18 19 20 16 C 0.000000 17 H 1.126137 0.000000 18 H 1.124559 1.800892 0.000000 19 C 2.936750 3.957888 2.414612 0.000000 20 C 3.462745 4.550676 3.304020 2.278354 0.000000 21 O 3.443037 4.263706 2.670469 1.220681 3.406750 22 O 4.294673 5.296433 4.132017 3.406258 1.219326 23 O 3.354122 4.398904 2.765985 1.408447 1.410319 21 22 23 21 O 0.000000 22 O 4.439992 0.000000 23 O 2.234685 2.237181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290478 -0.740151 -0.649412 2 1 0 -2.888557 -1.317730 -1.368919 3 6 0 -2.329417 0.657749 -0.659320 4 1 0 -2.959266 1.189898 -1.386592 5 6 0 -1.411453 1.345570 0.128786 6 1 0 -1.272240 2.431952 0.009575 7 6 0 -1.332071 -1.364567 0.145644 8 1 0 -1.139992 -2.445170 0.048912 9 6 0 0.299897 -0.705439 -1.102488 10 1 0 -0.055541 -1.354765 -1.906617 11 6 0 0.282165 0.698813 -1.104557 12 1 0 -0.089164 1.337218 -1.909413 13 6 0 -0.963429 0.772731 1.427545 14 1 0 0.047333 1.181810 1.698348 15 1 0 -1.677775 1.138262 2.217942 16 6 0 -0.938469 -0.747995 1.444866 17 1 0 -1.660870 -1.121357 2.223918 18 1 0 0.078472 -1.112568 1.757198 19 6 0 1.437857 -1.127976 -0.238343 20 6 0 1.411687 1.150209 -0.247526 21 8 0 1.889552 -2.202224 0.125008 22 8 0 1.840541 2.237427 0.100032 23 8 0 2.097389 0.019644 0.243018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215067 0.8838211 0.6766835 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 470.8269726203 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) = -0.502225053353E-01 A.U. after 15 cycles Convg = 0.3354D-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 0.000141636 0.000503622 0.000010064 2 1 -0.000146576 -0.000079929 -0.000086967 3 6 -0.000180072 -0.000432870 0.000709999 4 1 -0.000190283 -0.000043291 -0.000089424 5 6 0.000488946 0.000084228 -0.000539438 6 1 0.000130579 -0.000249800 -0.000083417 7 6 0.002098163 0.000661659 0.001549140 8 1 0.000490638 0.000573565 0.000255859 9 6 -0.001244379 0.002646533 -0.000743074 10 1 -0.000047125 0.000146066 0.000110734 11 6 -0.002147588 -0.002879327 -0.001808637 12 1 0.000549317 -0.000202501 0.000232188 13 6 0.001196207 -0.000418697 -0.000031663 14 1 0.000168068 0.000155799 0.001098610 15 1 -0.000206866 -0.000069665 0.000242863 16 6 -0.000567169 0.000887562 -0.000321148 17 1 -0.000012592 0.000007947 -0.000028841 18 1 0.000342915 -0.000073934 -0.000148947 19 6 -0.000110225 0.000728497 -0.000534167 20 6 0.000750979 0.001092406 -0.001623970 21 8 -0.000378046 -0.000533588 -0.000625080 22 8 -0.001799614 -0.001750896 0.001126314 23 8 0.000673088 -0.000753388 0.001329003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879327 RMS 0.000901062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003555951 RMS 0.000527930 Search for a saddle point. Step number 29 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 27 28 29 Eigenvalues --- -0.09045 0.00128 0.00329 0.00655 0.00918 Eigenvalues --- 0.01002 0.01239 0.01249 0.01612 0.01796 Eigenvalues --- 0.02372 0.02570 0.02769 0.02837 0.03283 Eigenvalues --- 0.03514 0.03614 0.03914 0.04136 0.04853 Eigenvalues --- 0.05137 0.06167 0.06423 0.06475 0.06610 Eigenvalues --- 0.07026 0.07857 0.08565 0.09062 0.09662 Eigenvalues --- 0.10044 0.11477 0.11537 0.12455 0.13694 Eigenvalues --- 0.14135 0.15927 0.19005 0.22464 0.23265 Eigenvalues --- 0.25939 0.28296 0.29168 0.30505 0.31511 Eigenvalues --- 0.32124 0.33299 0.34934 0.35558 0.36186 Eigenvalues --- 0.36231 0.38077 0.39872 0.40634 0.42417 Eigenvalues --- 0.44201 0.45591 0.46665 0.50701 0.61897 Eigenvalues --- 0.68057 0.89471 0.943221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50056 0.45124 0.32098 0.20560 0.17987 D26 D36 R16 D35 D30 1 -0.16204 -0.14245 -0.13127 -0.12258 0.12168 RFO step: Lambda0=2.124995151D-05 Lambda=-4.24535761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02000530 RMS(Int)= 0.00023585 Iteration 2 RMS(Cart)= 0.00032637 RMS(Int)= 0.00007430 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 -0.00004 0.00000 -0.00008 -0.00008 2.07775 R2 2.64274 0.00046 0.00000 -0.00268 -0.00262 2.64011 R3 2.63246 -0.00008 0.00000 0.00134 0.00137 2.63383 R4 2.07768 0.00000 0.00000 -0.00002 -0.00002 2.07766 R5 2.62996 -0.00050 0.00000 0.00479 0.00481 2.63477 R6 2.08197 0.00038 0.00000 0.00051 0.00052 2.08249 R7 4.14353 0.00063 0.00000 -0.04621 -0.04634 4.09719 R8 4.59121 0.00026 0.00000 -0.02026 -0.02005 4.57116 R9 2.81286 0.00045 0.00000 0.00253 0.00261 2.81547 R10 4.87726 -0.00028 0.00000 -0.04368 -0.04370 4.83356 R11 2.08209 -0.00009 0.00000 0.00070 0.00072 2.08282 R12 4.07743 0.00157 0.00000 0.02919 0.02922 4.10665 R13 2.81757 -0.00067 0.00000 -0.00115 -0.00116 2.81641 R14 4.79025 0.00100 0.00000 0.05148 0.05143 4.84168 R15 2.06542 -0.00001 0.00000 -0.00069 -0.00069 2.06473 R16 2.65387 0.00356 0.00000 0.00600 0.00600 2.65987 R17 5.35309 0.00048 0.00000 0.00090 0.00091 5.35399 R18 5.47453 -0.00029 0.00000 -0.02209 -0.02214 5.45239 R19 2.81578 -0.00020 0.00000 -0.00338 -0.00337 2.81241 R20 2.06425 -0.00005 0.00000 0.00053 0.00044 2.06469 R21 5.33442 0.00061 0.00000 0.02219 0.02209 5.35651 R22 5.39308 0.00005 0.00000 0.07766 0.07759 5.47067 R23 2.81187 0.00046 0.00000 0.00270 0.00274 2.81461 R24 2.12317 0.00062 0.00000 0.00026 0.00027 2.12344 R25 2.12846 0.00001 0.00000 0.00000 0.00000 2.12847 R26 2.87433 0.00083 0.00000 -0.00006 -0.00008 2.87425 R27 4.49138 -0.00012 0.00000 0.09004 0.09017 4.58156 R28 4.95834 0.00070 0.00000 0.15007 0.14999 5.10833 R29 2.12809 -0.00002 0.00000 0.00010 0.00010 2.12819 R30 2.12511 -0.00021 0.00000 -0.00065 -0.00061 2.12450 R31 4.56296 0.00035 0.00000 -0.00565 -0.00557 4.55739 R32 2.30675 -0.00056 0.00000 -0.00004 -0.00004 2.30671 R33 2.66158 0.00073 0.00000 0.00103 0.00099 2.66257 R34 2.30419 0.00219 0.00000 0.00129 0.00133 2.30552 R35 2.66512 -0.00009 0.00000 -0.00204 -0.00207 2.66305 A1 2.10052 -0.00003 0.00000 0.00067 0.00068 2.10120 A2 2.10859 0.00007 0.00000 -0.00059 -0.00059 2.10800 A3 2.06151 -0.00006 0.00000 -0.00005 -0.00006 2.06145 A4 2.09954 -0.00009 0.00000 0.00169 0.00170 2.10124 A5 2.06195 0.00031 0.00000 -0.00085 -0.00086 2.06109 A6 2.10975 -0.00024 0.00000 -0.00141 -0.00141 2.10834 A7 2.10529 -0.00004 0.00000 -0.00161 -0.00175 2.10355 A8 2.09720 -0.00023 0.00000 -0.00806 -0.00829 2.08891 A9 2.02179 0.00022 0.00000 -0.00085 -0.00098 2.02081 A10 2.10534 0.00001 0.00000 -0.00241 -0.00237 2.10298 A11 2.08701 0.00002 0.00000 0.00323 0.00313 2.09013 A12 2.02201 0.00004 0.00000 0.00053 0.00056 2.02257 A13 2.20044 0.00023 0.00000 0.00017 0.00024 2.20068 A14 2.10200 0.00019 0.00000 -0.00085 -0.00077 2.10123 A15 1.86926 -0.00061 0.00000 -0.00053 -0.00066 1.86859 A16 2.20156 0.00030 0.00000 -0.00082 -0.00074 2.20082 A17 1.86806 -0.00019 0.00000 -0.00138 -0.00149 1.86657 A18 2.10033 0.00014 0.00000 0.00002 0.00007 2.10040 A19 1.91874 0.00028 0.00000 0.00431 0.00436 1.92309 A20 1.87182 0.00022 0.00000 -0.00090 -0.00083 1.87099 A21 1.98192 -0.00020 0.00000 -0.00099 -0.00115 1.98077 A22 1.85799 -0.00025 0.00000 -0.00325 -0.00326 1.85473 A23 1.92466 -0.00006 0.00000 -0.00107 -0.00104 1.92362 A24 1.90380 0.00002 0.00000 0.00172 0.00175 1.90555 A25 1.98143 0.00022 0.00000 0.00055 0.00042 1.98185 A26 1.87168 -0.00020 0.00000 0.00063 0.00065 1.87234 A27 1.92482 0.00001 0.00000 -0.00129 -0.00124 1.92358 A28 1.90586 -0.00009 0.00000 -0.00042 -0.00040 1.90546 A29 1.91998 0.00002 0.00000 0.00128 0.00133 1.92131 A30 1.85509 0.00003 0.00000 -0.00086 -0.00087 1.85422 A31 2.35291 -0.00006 0.00000 0.00027 0.00036 2.35327 A32 1.90156 0.00027 0.00000 0.00179 0.00157 1.90313 A33 2.02869 -0.00021 0.00000 -0.00200 -0.00192 2.02677 A34 2.34851 0.00120 0.00000 0.00171 0.00180 2.35031 A35 1.90311 -0.00006 0.00000 0.00037 0.00016 1.90327 A36 2.03156 -0.00114 0.00000 -0.00207 -0.00197 2.02959 A37 1.88245 0.00061 0.00000 0.00093 0.00056 1.88302 D1 0.00076 0.00004 0.00000 -0.00088 -0.00087 -0.00012 D2 -2.97682 0.00012 0.00000 0.00309 0.00310 -2.97372 D3 2.97407 -0.00006 0.00000 -0.00077 -0.00074 2.97333 D4 -0.00351 0.00002 0.00000 0.00320 0.00323 -0.00028 D5 0.02634 0.00002 0.00000 0.00002 0.00001 0.02634 D6 -2.70919 -0.00018 0.00000 -0.00390 -0.00388 -2.71308 D7 -2.94616 0.00014 0.00000 -0.00022 -0.00025 -2.94642 D8 0.60149 -0.00007 0.00000 -0.00414 -0.00415 0.59734 D9 2.93488 0.00014 0.00000 0.01510 0.01511 2.94999 D10 -0.58362 0.00005 0.00000 -0.01743 -0.01738 -0.60100 D11 -0.04169 0.00021 0.00000 0.01880 0.01879 -0.02290 D12 2.72300 0.00012 0.00000 -0.01374 -0.01370 2.70930 D13 2.71072 0.00003 0.00000 0.03503 0.03498 2.74570 D14 -1.55927 -0.00001 0.00000 0.03292 0.03290 -1.52636 D15 0.54525 0.00004 0.00000 0.03384 0.03382 0.57907 D16 -0.79046 -0.00010 0.00000 0.00392 0.00390 -0.78656 D17 1.22273 -0.00014 0.00000 0.00181 0.00183 1.22456 D18 -2.95594 -0.00009 0.00000 0.00273 0.00274 -2.95319 D19 -0.58912 0.00023 0.00000 0.02123 0.02124 -0.56788 D20 1.51758 0.00011 0.00000 0.02147 0.02146 1.53904 D21 -2.75278 0.00004 0.00000 0.02014 0.02015 -2.73263 D22 2.93978 0.00004 0.00000 0.01819 0.01822 2.95800 D23 -1.23671 -0.00007 0.00000 0.01844 0.01844 -1.21827 D24 0.77611 -0.00014 0.00000 0.01710 0.01713 0.79324 D25 0.00016 0.00053 0.00000 -0.00410 -0.00405 -0.00389 D26 -2.64207 0.00000 0.00000 0.00035 0.00033 -2.64175 D27 2.64660 0.00016 0.00000 -0.00686 -0.00678 2.63982 D28 0.00436 -0.00037 0.00000 -0.00241 -0.00240 0.00196 D29 -0.48713 0.00022 0.00000 0.03768 0.03769 -0.44944 D30 2.66153 0.00030 0.00000 0.02589 0.02588 2.68741 D31 3.11612 0.00053 0.00000 0.03991 0.03989 -3.12717 D32 -0.01840 0.00061 0.00000 0.02812 0.02808 0.00968 D33 -3.12802 0.00034 0.00000 -0.03253 -0.03257 3.12260 D34 0.01102 0.00002 0.00000 -0.02402 -0.02401 -0.01299 D35 0.47819 -0.00022 0.00000 -0.02814 -0.02825 0.44994 D36 -2.66596 -0.00053 0.00000 -0.01962 -0.01969 -2.68565 D37 0.02747 -0.00022 0.00000 -0.03451 -0.03454 -0.00707 D38 -2.05986 -0.00004 0.00000 -0.03536 -0.03537 -2.09523 D39 2.19376 -0.00003 0.00000 -0.03481 -0.03484 2.15891 D40 -2.13479 -0.00039 0.00000 -0.03862 -0.03863 -2.17342 D41 2.06107 -0.00021 0.00000 -0.03948 -0.03946 2.02161 D42 0.03150 -0.00021 0.00000 -0.03893 -0.03893 -0.00743 D43 2.11386 -0.00006 0.00000 -0.03509 -0.03512 2.07874 D44 0.02653 0.00012 0.00000 -0.03594 -0.03594 -0.00941 D45 -2.00303 0.00012 0.00000 -0.03539 -0.03542 -2.03846 D46 0.02523 -0.00058 0.00000 -0.04302 -0.04303 -0.01780 D47 -3.11078 -0.00051 0.00000 -0.05235 -0.05237 3.12004 D48 -0.02254 0.00035 0.00000 0.04160 0.04157 0.01903 D49 3.11702 0.00011 0.00000 0.04839 0.04837 -3.11780 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.071934 0.001800 NO RMS Displacement 0.020077 0.001200 NO Predicted change in Energy=-2.187300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908283 0.646942 -0.313556 2 1 0 1.378967 1.196137 -1.141646 3 6 0 0.937347 -0.749549 -0.284804 4 1 0 1.431046 -1.312317 -1.090003 5 6 0 0.157452 -1.402968 0.668490 6 1 0 0.006515 -2.493340 0.616255 7 6 0 0.101247 1.306231 0.611973 8 1 0 -0.096992 2.385842 0.512264 9 6 0 -1.727294 0.593864 -0.321589 10 1 0 -1.515459 1.224247 -1.188497 11 6 0 -1.694791 -0.812984 -0.291689 12 1 0 -1.456573 -1.469368 -1.132023 13 6 0 -0.040170 -0.784879 2.009633 14 1 0 -0.974844 -1.185818 2.487415 15 1 0 0.815731 -1.120407 2.660391 16 6 0 -0.077068 0.735314 1.977071 17 1 0 0.754708 1.139366 2.619871 18 1 0 -1.035263 1.108039 2.431873 19 6 0 -2.714826 1.029718 0.702981 20 6 0 -2.665612 -1.247607 0.750904 21 8 0 -3.139571 2.108534 1.084758 22 8 0 -3.043295 -2.327765 1.174093 23 8 0 -3.249552 -0.107990 1.339292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099496 0.000000 3 C 1.397089 2.171382 0.000000 4 H 2.171369 2.509525 1.099451 0.000000 5 C 2.393802 3.394707 1.394261 2.173145 0.000000 6 H 3.396926 4.311158 2.172364 2.517027 1.102009 7 C 1.393763 2.172527 2.393639 3.394390 2.710371 8 H 2.171712 2.515805 3.396447 4.310283 3.800557 9 C 2.636123 3.268652 2.984363 3.768169 2.918880 10 H 2.640706 2.894942 3.275483 3.889184 3.626195 11 C 2.984603 3.769215 2.632911 3.264582 2.168139 12 H 3.277376 3.891695 2.639464 2.892192 2.418953 13 C 2.889097 3.983583 2.494240 3.471370 1.489883 14 H 3.840653 4.938038 3.395881 4.313030 2.153540 15 H 3.460700 4.487660 2.970942 3.805377 2.116799 16 C 2.495136 3.472578 2.889625 3.984237 2.517862 17 H 2.978433 3.813388 3.469653 4.497926 3.260070 18 H 3.395197 4.313503 3.836946 4.934006 3.291997 19 C 3.782430 4.493271 4.180894 5.088042 3.764190 20 C 4.182716 5.090407 3.781807 4.491740 2.828536 21 O 4.525114 5.119232 5.163874 6.109202 4.834696 22 O 5.164973 6.110396 4.523788 5.116346 3.369817 23 O 4.537556 5.411006 4.536453 5.409240 3.706025 6 7 8 9 10 6 H 0.000000 7 C 3.800755 0.000000 8 H 4.881388 1.102180 0.000000 9 C 3.662851 2.173146 2.562105 0.000000 10 H 4.403861 2.421189 2.500788 1.092606 0.000000 11 C 2.557812 2.921204 3.664941 1.407541 2.233100 12 H 2.499124 3.629363 4.406221 2.233163 2.694850 13 C 2.205112 2.519166 3.506967 3.190911 4.054763 14 H 2.484737 3.299328 4.174758 3.409392 4.428658 15 H 2.591962 3.255008 4.212042 4.277604 5.074031 16 C 3.504713 1.490381 2.206876 2.833212 3.511246 17 H 4.215545 2.118138 2.592509 3.887170 4.434471 18 H 4.165538 2.154755 2.489585 2.885279 3.653926 19 C 4.452545 2.831078 2.954403 1.488264 2.248113 20 C 2.951312 3.767877 4.456087 2.328454 3.345773 21 O 5.594158 3.371960 3.108366 2.503310 2.930426 22 O 3.104825 4.838394 5.597930 3.536218 4.531325 23 O 4.100567 3.709024 4.103877 2.359744 3.342402 11 12 13 14 15 11 C 0.000000 12 H 1.092587 0.000000 13 C 2.834544 3.513506 0.000000 14 H 2.894952 3.662348 1.123674 0.000000 15 H 3.887416 4.434810 1.126335 1.800100 0.000000 16 C 3.187715 4.053408 1.520989 2.181101 2.169727 17 H 4.276552 5.076609 2.169548 2.900927 2.260959 18 H 3.397514 4.418357 2.179825 2.295325 2.905920 19 C 2.329247 3.346022 3.486242 3.334717 4.573764 20 C 1.489426 2.248636 2.948128 2.424455 3.972665 21 O 3.537975 4.532988 4.339760 4.184047 5.343510 22 O 2.502307 2.927918 3.478129 2.703211 4.308002 23 O 2.361016 3.342981 3.347785 2.766621 4.392814 16 17 18 19 20 16 C 0.000000 17 H 1.126189 0.000000 18 H 1.124236 1.800089 0.000000 19 C 2.944103 3.965369 2.411666 0.000000 20 C 3.483679 4.570478 3.321561 2.278361 0.000000 21 O 3.472878 4.296658 2.691436 1.220658 3.405845 22 O 4.338863 5.341919 4.173603 3.406249 1.220031 23 O 3.344036 4.385188 2.752369 1.408972 1.409225 21 22 23 21 O 0.000000 22 O 4.438243 0.000000 23 O 2.233799 2.235450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307003 0.697201 -0.665073 2 1 0 2.915616 1.252388 -1.393254 3 6 0 2.305073 -0.699887 -0.664722 4 1 0 2.912025 -1.257134 -1.392648 5 6 0 1.369182 -1.354928 0.134646 6 1 0 1.208450 -2.440423 0.033214 7 6 0 1.373220 1.355440 0.133267 8 1 0 1.213828 2.440960 0.028186 9 6 0 -0.293059 0.702621 -1.099578 10 1 0 0.067952 1.345468 -1.905931 11 6 0 -0.291973 -0.704919 -1.097783 12 1 0 0.066855 -1.349381 -1.903797 13 6 0 0.968649 -0.759713 1.440419 14 1 0 -0.038311 -1.149400 1.751575 15 1 0 1.701572 -1.127113 2.212735 16 6 0 0.965764 0.761272 1.437943 17 1 0 1.689917 1.133814 2.215836 18 1 0 -0.046306 1.145885 1.740751 19 6 0 -1.425106 1.139526 -0.237886 20 6 0 -1.426627 -1.138833 -0.235999 21 8 0 -1.885913 2.219581 0.095501 22 8 0 -1.887824 -2.218662 0.095274 23 8 0 -2.076807 0.001363 0.276965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203251 0.8806180 0.6753085 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 470.5694158223 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) = -0.504053547083E-01 A.U. after 19 cycles Convg = 0.4386D-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 0.000052577 0.000120299 0.000074347 2 1 -0.000027548 -0.000019262 -0.000019999 3 6 -0.000027926 -0.000205951 0.000218212 4 1 -0.000049224 -0.000009565 -0.000023558 5 6 0.000739010 -0.000102566 0.000087733 6 1 0.000018557 -0.000193330 -0.000109619 7 6 0.000257260 -0.000061120 0.000607718 8 1 0.000025798 0.000015584 0.000091150 9 6 -0.000146154 0.002031321 -0.000459939 10 1 -0.000077870 0.000001303 -0.000049248 11 6 -0.000921737 -0.001756220 0.000177578 12 1 -0.000068655 -0.000018254 -0.000103628 13 6 0.000294622 -0.000666716 -0.000291002 14 1 -0.000275173 0.000214026 0.000067915 15 1 -0.000041665 0.000064014 0.000096500 16 6 -0.000082302 0.000950469 -0.000229910 17 1 0.000032374 -0.000016095 0.000013264 18 1 0.000093395 -0.000084437 -0.000021666 19 6 0.000052804 0.000839430 -0.000267386 20 6 0.000881545 0.000230792 -0.000887297 21 8 0.000106741 -0.000213445 -0.000014283 22 8 -0.000430012 -0.000565804 0.000650717 23 8 -0.000406418 -0.000554474 0.000392400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031321 RMS 0.000470531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002056143 RMS 0.000264894 Search for a saddle point. Step number 30 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 Eigenvalues --- -0.09023 0.00085 0.00189 0.00690 0.00890 Eigenvalues --- 0.01021 0.01214 0.01269 0.01619 0.01806 Eigenvalues --- 0.02377 0.02563 0.02779 0.02841 0.03253 Eigenvalues --- 0.03484 0.03612 0.03919 0.04105 0.04820 Eigenvalues --- 0.05129 0.06189 0.06462 0.06509 0.06744 Eigenvalues --- 0.07082 0.08000 0.08607 0.09071 0.09628 Eigenvalues --- 0.10059 0.11480 0.11541 0.12494 0.13831 Eigenvalues --- 0.14148 0.15932 0.19070 0.22581 0.23301 Eigenvalues --- 0.26104 0.28352 0.29269 0.30562 0.31498 Eigenvalues --- 0.32341 0.33448 0.34947 0.35595 0.36206 Eigenvalues --- 0.36325 0.38080 0.39895 0.40628 0.42510 Eigenvalues --- 0.44244 0.45823 0.46612 0.50843 0.61892 Eigenvalues --- 0.68075 0.89690 0.943341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50053 0.44855 0.32432 0.20385 0.17826 D26 D36 D30 D29 D35 1 -0.16539 -0.14910 0.13204 0.12927 -0.12808 RFO step: Lambda0=1.304313077D-06 Lambda=-9.08165426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02289161 RMS(Int)= 0.00025747 Iteration 2 RMS(Cart)= 0.00033158 RMS(Int)= 0.00003076 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 -0.00001 0.00000 0.00018 0.00018 2.07793 R2 2.64011 0.00020 0.00000 -0.00224 -0.00225 2.63787 R3 2.63383 0.00006 0.00000 0.00241 0.00241 2.63624 R4 2.07766 0.00000 0.00000 0.00018 0.00018 2.07784 R5 2.63477 -0.00022 0.00000 0.00169 0.00169 2.63646 R6 2.08249 0.00016 0.00000 0.00101 0.00100 2.08350 R7 4.09719 0.00047 0.00000 -0.02097 -0.02105 4.07614 R8 4.57116 0.00021 0.00000 0.00072 0.00082 4.57198 R9 2.81547 0.00023 0.00000 0.00121 0.00126 2.81673 R10 4.83356 0.00006 0.00000 -0.01670 -0.01668 4.81689 R11 2.08282 0.00001 0.00000 0.00115 0.00114 2.08395 R12 4.10665 0.00042 0.00000 0.01493 0.01492 4.12158 R13 2.81641 -0.00061 0.00000 -0.00541 -0.00541 2.81100 R14 4.84168 -0.00002 0.00000 0.02725 0.02728 4.86895 R15 2.06473 0.00002 0.00000 -0.00109 -0.00109 2.06363 R16 2.65987 0.00206 0.00000 0.01693 0.01693 2.67679 R17 5.35399 0.00028 0.00000 0.00734 0.00730 5.36129 R18 5.45239 -0.00002 0.00000 -0.00890 -0.00892 5.44346 R19 2.81241 0.00002 0.00000 -0.00213 -0.00214 2.81027 R20 2.06469 -0.00002 0.00000 0.00096 0.00091 2.06560 R21 5.35651 0.00008 0.00000 -0.02585 -0.02593 5.33059 R22 5.47067 -0.00020 0.00000 -0.04114 -0.04115 5.42952 R23 2.81461 -0.00024 0.00000 -0.00468 -0.00466 2.80995 R24 2.12344 0.00019 0.00000 0.00344 0.00343 2.12687 R25 2.12847 0.00001 0.00000 -0.00101 -0.00101 2.12746 R26 2.87425 0.00057 0.00000 0.00606 0.00605 2.88031 R27 4.58156 -0.00016 0.00000 -0.10017 -0.10009 4.48146 R28 5.10833 0.00001 0.00000 -0.17558 -0.17564 4.93269 R29 2.12819 0.00003 0.00000 -0.00002 -0.00002 2.12817 R30 2.12450 -0.00010 0.00000 -0.00144 -0.00142 2.12307 R31 4.55739 0.00004 0.00000 -0.02158 -0.02153 4.53586 R32 2.30671 -0.00023 0.00000 -0.00081 -0.00081 2.30590 R33 2.66257 0.00081 0.00000 0.00573 0.00575 2.66832 R34 2.30552 0.00085 0.00000 0.00366 0.00368 2.30921 R35 2.66305 0.00026 0.00000 0.00143 0.00145 2.66450 A1 2.10120 -0.00007 0.00000 -0.00068 -0.00068 2.10052 A2 2.10800 -0.00004 0.00000 -0.00156 -0.00156 2.10644 A3 2.06145 0.00011 0.00000 0.00236 0.00236 2.06381 A4 2.10124 -0.00001 0.00000 0.00066 0.00066 2.10190 A5 2.06109 0.00005 0.00000 0.00054 0.00053 2.06162 A6 2.10834 -0.00004 0.00000 -0.00145 -0.00145 2.10690 A7 2.10355 -0.00002 0.00000 -0.00113 -0.00114 2.10241 A8 2.08891 -0.00018 0.00000 -0.00344 -0.00345 2.08546 A9 2.02081 0.00021 0.00000 0.00189 0.00188 2.02268 A10 2.10298 0.00009 0.00000 -0.00236 -0.00236 2.10061 A11 2.09013 -0.00003 0.00000 0.00305 0.00306 2.09319 A12 2.02257 -0.00008 0.00000 0.00004 0.00004 2.02262 A13 2.20068 0.00014 0.00000 -0.00050 -0.00045 2.20023 A14 2.10123 0.00013 0.00000 0.00533 0.00537 2.10660 A15 1.86859 -0.00031 0.00000 -0.00402 -0.00409 1.86450 A16 2.20082 0.00002 0.00000 -0.00653 -0.00648 2.19433 A17 1.86657 0.00008 0.00000 0.00147 0.00142 1.86799 A18 2.10040 -0.00004 0.00000 0.00297 0.00298 2.10338 A19 1.92309 0.00027 0.00000 0.00071 0.00069 1.92379 A20 1.87099 0.00006 0.00000 0.00356 0.00356 1.87455 A21 1.98077 0.00000 0.00000 0.00241 0.00239 1.98316 A22 1.85473 -0.00003 0.00000 0.00185 0.00186 1.85659 A23 1.92362 -0.00026 0.00000 -0.01097 -0.01099 1.91263 A24 1.90555 -0.00004 0.00000 0.00292 0.00292 1.90847 A25 1.98185 0.00003 0.00000 -0.00165 -0.00168 1.98017 A26 1.87234 -0.00003 0.00000 0.00337 0.00337 1.87571 A27 1.92358 0.00006 0.00000 -0.00161 -0.00161 1.92197 A28 1.90546 -0.00004 0.00000 0.00194 0.00196 1.90742 A29 1.92131 -0.00003 0.00000 -0.00209 -0.00210 1.91921 A30 1.85422 0.00002 0.00000 0.00038 0.00038 1.85460 A31 2.35327 0.00006 0.00000 0.00194 0.00196 2.35523 A32 1.90313 -0.00005 0.00000 0.00101 0.00097 1.90411 A33 2.02677 0.00000 0.00000 -0.00295 -0.00294 2.02384 A34 2.35031 0.00049 0.00000 0.00906 0.00902 2.35934 A35 1.90327 -0.00003 0.00000 0.00007 0.00001 1.90327 A36 2.02959 -0.00047 0.00000 -0.00904 -0.00908 2.02052 A37 1.88302 0.00031 0.00000 0.00142 0.00141 1.88442 D1 -0.00012 0.00000 0.00000 -0.00003 -0.00004 -0.00016 D2 -2.97372 0.00005 0.00000 0.00176 0.00176 -2.97196 D3 2.97333 -0.00003 0.00000 0.00067 0.00065 2.97398 D4 -0.00028 0.00003 0.00000 0.00246 0.00246 0.00218 D5 0.02634 -0.00004 0.00000 -0.00344 -0.00344 0.02291 D6 -2.71308 0.00004 0.00000 -0.00555 -0.00556 -2.71864 D7 -2.94642 -0.00001 0.00000 -0.00423 -0.00422 -2.95064 D8 0.59734 0.00007 0.00000 -0.00634 -0.00635 0.59100 D9 2.94999 -0.00005 0.00000 0.00701 0.00699 2.95698 D10 -0.60100 0.00001 0.00000 -0.00005 -0.00006 -0.60106 D11 -0.02290 0.00000 0.00000 0.00860 0.00858 -0.01431 D12 2.70930 0.00007 0.00000 0.00154 0.00153 2.71083 D13 2.74570 -0.00010 0.00000 -0.00700 -0.00702 2.73868 D14 -1.52636 0.00004 0.00000 -0.00248 -0.00248 -1.52885 D15 0.57907 0.00003 0.00000 0.00512 0.00514 0.58421 D16 -0.78656 -0.00009 0.00000 -0.01436 -0.01437 -0.80093 D17 1.22456 0.00005 0.00000 -0.00983 -0.00984 1.21472 D18 -2.95319 0.00004 0.00000 -0.00223 -0.00221 -2.95540 D19 -0.56788 0.00003 0.00000 0.01184 0.01183 -0.55605 D20 1.53904 -0.00003 0.00000 0.01558 0.01558 1.55461 D21 -2.73263 0.00000 0.00000 0.01706 0.01706 -2.71557 D22 2.95800 0.00006 0.00000 0.01040 0.01037 2.96837 D23 -1.21827 0.00000 0.00000 0.01414 0.01413 -1.20415 D24 0.79324 0.00004 0.00000 0.01561 0.01561 0.80885 D25 -0.00389 0.00011 0.00000 -0.02560 -0.02557 -0.02946 D26 -2.64175 0.00002 0.00000 -0.02274 -0.02277 -2.66452 D27 2.63982 0.00003 0.00000 -0.02253 -0.02246 2.61736 D28 0.00196 -0.00006 0.00000 -0.01966 -0.01966 -0.01770 D29 -0.44944 -0.00007 0.00000 0.02057 0.02057 -0.42887 D30 2.68741 -0.00002 0.00000 0.02037 0.02034 2.70775 D31 -3.12717 0.00000 0.00000 0.01948 0.01945 -3.10773 D32 0.00968 0.00005 0.00000 0.01929 0.01921 0.02889 D33 3.12260 0.00013 0.00000 0.03267 0.03270 -3.12789 D34 -0.01299 0.00006 0.00000 0.01396 0.01398 0.00098 D35 0.44994 0.00003 0.00000 0.03860 0.03858 0.48852 D36 -2.68565 -0.00004 0.00000 0.01989 0.01985 -2.66579 D37 -0.00707 -0.00003 0.00000 -0.01056 -0.01057 -0.01765 D38 -2.09523 0.00002 0.00000 -0.01512 -0.01513 -2.11036 D39 2.15891 0.00004 0.00000 -0.01551 -0.01553 2.14338 D40 -2.17342 -0.00019 0.00000 -0.00478 -0.00477 -2.17819 D41 2.02161 -0.00014 0.00000 -0.00934 -0.00933 2.01228 D42 -0.00743 -0.00012 0.00000 -0.00972 -0.00973 -0.01716 D43 2.07874 0.00002 0.00000 -0.00246 -0.00245 2.07629 D44 -0.00941 0.00007 0.00000 -0.00701 -0.00701 -0.01642 D45 -2.03846 0.00009 0.00000 -0.00740 -0.00741 -2.04586 D46 -0.01780 -0.00001 0.00000 -0.01048 -0.01049 -0.02830 D47 3.12004 0.00003 0.00000 -0.01062 -0.01066 3.10938 D48 0.01903 -0.00003 0.00000 -0.00182 -0.00188 0.01716 D49 -3.11780 -0.00009 0.00000 -0.01672 -0.01660 -3.13439 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.136026 0.001800 NO RMS Displacement 0.022816 0.001200 NO Predicted change in Energy=-4.728855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909288 0.652659 -0.307278 2 1 0 1.381816 1.208640 -1.129900 3 6 0 0.937810 -0.742857 -0.291251 4 1 0 1.432530 -1.299097 -1.100480 5 6 0 0.154157 -1.405810 0.653648 6 1 0 0.009468 -2.497140 0.593183 7 6 0 0.101748 1.307268 0.623046 8 1 0 -0.089758 2.389394 0.531102 9 6 0 -1.723897 0.595325 -0.334612 10 1 0 -1.507636 1.214206 -1.207964 11 6 0 -1.695931 -0.820132 -0.288060 12 1 0 -1.478519 -1.482256 -1.130157 13 6 0 -0.045226 -0.796370 1.999222 14 1 0 -0.986501 -1.194152 2.470919 15 1 0 0.805785 -1.137210 2.652706 16 6 0 -0.087968 0.727096 1.979554 17 1 0 0.731968 1.130754 2.637613 18 1 0 -1.054468 1.089454 2.423161 19 6 0 -2.709942 1.040249 0.685836 20 6 0 -2.645296 -1.239633 0.776728 21 8 0 -3.147445 2.120082 1.048491 22 8 0 -3.003785 -2.309416 1.246075 23 8 0 -3.228212 -0.091813 1.351877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099593 0.000000 3 C 1.395899 2.169980 0.000000 4 H 2.170784 2.508422 1.099546 0.000000 5 C 2.393929 3.394634 1.395153 2.173152 0.000000 6 H 3.397313 4.311050 2.172913 2.515732 1.102538 7 C 1.395040 2.172814 2.395402 3.396271 2.713757 8 H 2.171917 2.513690 3.397523 4.310961 3.805009 9 C 2.633951 3.264060 2.979479 3.760108 2.916897 10 H 2.639715 2.890512 3.263536 3.869473 3.618237 11 C 2.992766 3.781156 2.634877 3.267523 2.157003 12 H 3.307056 3.927142 2.662541 2.916957 2.419387 13 C 2.886300 3.980944 2.493089 3.470540 1.490551 14 H 3.837070 4.934393 3.396502 4.314813 2.156009 15 H 3.460614 4.488088 2.973185 3.808598 2.119670 16 C 2.495929 3.472873 2.893015 3.987979 2.523081 17 H 2.988712 3.823940 3.482963 4.513125 3.271719 18 H 3.391522 4.309747 3.833349 4.930150 3.289118 19 C 3.772973 4.479702 4.176154 5.081686 3.766604 20 C 4.170241 5.083985 3.771739 4.489555 2.807080 21 O 4.522004 5.107868 5.165330 6.106147 4.846482 22 O 5.147711 6.103726 4.511502 5.119370 3.337674 23 O 4.519507 5.394697 4.525425 5.403157 3.695205 6 7 8 9 10 6 H 0.000000 7 C 3.805644 0.000000 8 H 4.887936 1.102781 0.000000 9 C 3.664518 2.181044 2.576539 0.000000 10 H 4.395432 2.439545 2.532942 1.092028 0.000000 11 C 2.548986 2.930461 3.681287 1.416498 2.240582 12 H 2.492788 3.654096 4.436002 2.238179 2.697742 13 C 2.207387 2.518086 3.508056 3.193984 4.057968 14 H 2.493115 3.294848 4.172391 3.408371 4.427861 15 H 2.593293 3.254330 4.211905 4.280776 5.077977 16 C 3.511013 1.487517 2.204825 2.837074 3.523209 17 H 4.226501 2.118210 2.587817 3.892567 4.450983 18 H 4.164665 2.150510 2.490060 2.880557 3.661419 19 C 4.462834 2.825039 2.951186 1.487131 2.249951 20 C 2.943260 3.749210 4.445329 2.334765 3.354788 21 O 5.611786 3.376230 3.112823 2.502868 2.932776 22 O 3.088883 4.807588 5.575084 3.546013 4.547162 23 O 4.104118 3.684734 4.084110 2.362070 3.349456 11 12 13 14 15 11 C 0.000000 12 H 1.093071 0.000000 13 C 2.820825 3.509670 0.000000 14 H 2.873178 3.645934 1.125489 0.000000 15 H 3.873917 4.432511 1.125803 1.802381 0.000000 16 C 3.181435 4.060193 1.524192 2.177152 2.174296 17 H 4.273197 5.090203 2.173794 2.895878 2.269215 18 H 3.377678 4.406765 2.180510 2.285117 2.910544 19 C 2.331889 3.343242 3.492687 3.339060 4.579328 20 C 1.486959 2.248653 2.907119 2.371488 3.929344 21 O 3.540920 4.528649 4.362722 4.204418 5.367633 22 O 2.506395 2.942296 3.407288 2.610267 4.226760 23 O 2.359603 3.339948 3.323681 2.737276 4.365564 16 17 18 19 20 16 C 0.000000 17 H 1.126179 0.000000 18 H 1.123482 1.799736 0.000000 19 C 2.940495 3.957824 2.400273 0.000000 20 C 3.443071 4.526317 3.265903 2.282609 0.000000 21 O 3.488221 4.307427 2.707852 1.220232 3.407887 22 O 4.273216 5.265643 4.091172 3.408880 1.221980 23 O 3.305408 4.339449 2.695961 1.412012 1.409993 21 22 23 21 O 0.000000 22 O 4.436229 0.000000 23 O 2.234065 2.231440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296098 -0.753705 -0.625780 2 1 0 -2.901824 -1.343765 -1.328653 3 6 0 -2.318972 0.641187 -0.673624 4 1 0 -2.942291 1.162874 -1.414109 5 6 0 -1.385741 1.340830 0.091904 6 1 0 -1.251369 2.426484 -0.045540 7 6 0 -1.344176 -1.370978 0.185980 8 1 0 -1.172919 -2.458144 0.116229 9 6 0 0.294714 -0.724269 -1.099617 10 1 0 -0.067114 -1.382170 -1.892569 11 6 0 0.277583 0.692000 -1.118482 12 1 0 -0.077777 1.315074 -1.943287 13 6 0 -0.962993 0.794739 1.412816 14 1 0 0.045164 1.205217 1.698918 15 1 0 -1.690744 1.175122 2.182960 16 6 0 -0.926950 -0.728267 1.460951 17 1 0 -1.624650 -1.091578 2.266865 18 1 0 0.099945 -1.078616 1.752419 19 6 0 1.438182 -1.129578 -0.239523 20 6 0 1.393956 1.152574 -0.250940 21 8 0 1.928708 -2.195099 0.096656 22 8 0 1.828528 2.239999 0.098188 23 8 0 2.063583 0.027888 0.273239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194061 0.8865539 0.6786153 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 470.9516371297 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) = -0.502343266573E-01 A.U. after 19 cycles Convg = 0.4015D-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 0.000040109 0.000195715 0.000177435 2 1 0.000070124 0.000058651 0.000072410 3 6 0.000097048 0.000169516 -0.000522654 4 1 0.000110392 0.000041987 0.000061931 5 6 -0.000686347 0.000623166 0.000631473 6 1 0.000035595 0.000157295 0.000147458 7 6 -0.000726503 -0.000025413 -0.002555007 8 1 -0.000203237 -0.000381310 -0.000121307 9 6 0.000111400 -0.005203851 0.001916141 10 1 -0.000152159 -0.000235163 0.000041754 11 6 0.001505923 0.004590290 -0.000759803 12 1 -0.000059203 0.000282813 0.000174149 13 6 -0.000837858 0.000907235 0.000650131 14 1 0.001266525 -0.000205142 0.000273242 15 1 0.000006877 0.000266746 -0.000084876 16 6 0.000743466 -0.001911960 0.000590791 17 1 0.000056128 -0.000291887 -0.000082891 18 1 -0.000246812 0.000077098 0.000568494 19 6 -0.000276059 -0.001972072 0.000173615 20 6 -0.002097645 -0.000541279 0.001813644 21 8 0.000006775 0.000624349 0.000263759 22 8 0.000693719 0.001739613 -0.001957613 23 8 0.000541742 0.001033603 -0.001472275 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203851 RMS 0.001179216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005399969 RMS 0.000708414 Search for a saddle point. Step number 31 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 Eigenvalues --- -0.09034 -0.00176 0.00353 0.00663 0.00946 Eigenvalues --- 0.00977 0.01201 0.01263 0.01593 0.01763 Eigenvalues --- 0.02378 0.02562 0.02735 0.02841 0.03342 Eigenvalues --- 0.03573 0.03627 0.03919 0.04051 0.04820 Eigenvalues --- 0.05186 0.06202 0.06462 0.06533 0.06778 Eigenvalues --- 0.07091 0.08088 0.08681 0.09096 0.09662 Eigenvalues --- 0.10071 0.11479 0.11548 0.12510 0.13873 Eigenvalues --- 0.14161 0.15932 0.19196 0.22667 0.23338 Eigenvalues --- 0.26236 0.28439 0.29322 0.30577 0.31516 Eigenvalues --- 0.32469 0.33525 0.34957 0.35621 0.36211 Eigenvalues --- 0.36420 0.38178 0.39898 0.40640 0.42632 Eigenvalues --- 0.44302 0.46114 0.46750 0.50946 0.61926 Eigenvalues --- 0.68090 0.89762 0.943391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49960 0.44648 0.32431 0.20150 0.18134 D26 D36 D30 D35 D29 1 -0.16508 -0.15080 0.13013 -0.12966 0.12837 RFO step: Lambda0=3.760267654D-07 Lambda=-1.75553060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.03341409 RMS(Int)= 0.00057967 Iteration 2 RMS(Cart)= 0.00072478 RMS(Int)= 0.00012016 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 0.00001 0.00000 -0.00026 -0.00026 2.07767 R2 2.63787 -0.00040 0.00000 -0.00018 -0.00009 2.63778 R3 2.63624 -0.00057 0.00000 0.00203 0.00206 2.63830 R4 2.07784 -0.00002 0.00000 0.00018 0.00018 2.07802 R5 2.63646 0.00050 0.00000 -0.00065 -0.00059 2.63587 R6 2.08350 -0.00032 0.00000 0.00025 0.00029 2.08379 R7 4.07614 -0.00031 0.00000 0.02164 0.02146 4.09761 R8 4.57198 -0.00033 0.00000 0.00751 0.00799 4.57997 R9 2.81673 -0.00068 0.00000 0.00025 0.00046 2.81719 R10 4.81689 0.00027 0.00000 0.01803 0.01795 4.83483 R11 2.08395 -0.00029 0.00000 -0.00027 -0.00030 2.08365 R12 4.12158 -0.00083 0.00000 -0.02207 -0.02216 4.09942 R13 2.81100 0.00190 0.00000 -0.00118 -0.00122 2.80977 R14 4.86895 -0.00007 0.00000 -0.04501 -0.04494 4.82401 R15 2.06363 -0.00020 0.00000 0.00070 0.00070 2.06433 R16 2.67679 -0.00540 0.00000 0.00517 0.00514 2.68194 R17 5.36129 -0.00072 0.00000 0.01126 0.01107 5.37236 R18 5.44346 -0.00014 0.00000 0.07942 0.07928 5.52275 R19 2.81027 -0.00040 0.00000 0.00268 0.00270 2.81297 R20 2.06560 -0.00017 0.00000 -0.00104 -0.00125 2.06435 R21 5.33059 -0.00010 0.00000 0.01401 0.01379 5.34438 R22 5.42952 0.00013 0.00000 -0.01346 -0.01354 5.41598 R23 2.80995 0.00026 0.00000 -0.00398 -0.00390 2.80604 R24 2.12687 -0.00036 0.00000 -0.00016 -0.00021 2.12665 R25 2.12746 -0.00012 0.00000 0.00050 0.00050 2.12796 R26 2.88031 -0.00152 0.00000 0.00211 0.00202 2.88232 R27 4.48146 0.00112 0.00000 0.00456 0.00489 4.48635 R28 4.93269 0.00036 0.00000 0.11095 0.11065 5.04334 R29 2.12817 -0.00011 0.00000 0.00083 0.00083 2.12900 R30 2.12307 0.00057 0.00000 -0.00171 -0.00160 2.12148 R31 4.53586 0.00026 0.00000 0.07491 0.07520 4.61106 R32 2.30590 0.00063 0.00000 -0.00043 -0.00043 2.30548 R33 2.66832 -0.00206 0.00000 0.00148 0.00150 2.66982 R34 2.30921 -0.00263 0.00000 0.00127 0.00141 2.31062 R35 2.66450 -0.00080 0.00000 0.00127 0.00128 2.66578 A1 2.10052 0.00026 0.00000 0.00051 0.00056 2.10108 A2 2.10644 0.00013 0.00000 0.00115 0.00120 2.10764 A3 2.06381 -0.00039 0.00000 -0.00162 -0.00171 2.06210 A4 2.10190 0.00000 0.00000 -0.00050 -0.00046 2.10144 A5 2.06162 -0.00014 0.00000 0.00138 0.00131 2.06293 A6 2.10690 0.00015 0.00000 -0.00086 -0.00083 2.10607 A7 2.10241 -0.00020 0.00000 0.00110 0.00118 2.10359 A8 2.08546 0.00065 0.00000 0.00330 0.00305 2.08852 A9 2.02268 -0.00044 0.00000 0.00026 0.00033 2.02301 A10 2.10061 -0.00013 0.00000 0.00285 0.00294 2.10355 A11 2.09319 0.00010 0.00000 -0.00775 -0.00795 2.08524 A12 2.02262 0.00003 0.00000 0.00186 0.00194 2.02456 A13 2.20023 -0.00055 0.00000 -0.00132 -0.00133 2.19890 A14 2.10660 -0.00049 0.00000 -0.00078 -0.00074 2.10586 A15 1.86450 0.00115 0.00000 -0.00362 -0.00368 1.86083 A16 2.19433 -0.00004 0.00000 0.00393 0.00389 2.19823 A17 1.86799 -0.00046 0.00000 0.00300 0.00296 1.87096 A18 2.10338 0.00029 0.00000 0.00251 0.00243 2.10581 A19 1.92379 -0.00043 0.00000 0.00349 0.00362 1.92740 A20 1.87455 0.00012 0.00000 -0.00039 -0.00026 1.87429 A21 1.98316 -0.00022 0.00000 0.00175 0.00141 1.98457 A22 1.85659 0.00011 0.00000 -0.00382 -0.00384 1.85275 A23 1.91263 0.00057 0.00000 0.00041 0.00042 1.91306 A24 1.90847 -0.00013 0.00000 -0.00191 -0.00181 1.90666 A25 1.98017 -0.00003 0.00000 -0.00198 -0.00244 1.97773 A26 1.87571 0.00022 0.00000 -0.00570 -0.00557 1.87013 A27 1.92197 0.00008 0.00000 0.00375 0.00386 1.92582 A28 1.90742 -0.00005 0.00000 -0.00253 -0.00244 1.90498 A29 1.91921 -0.00023 0.00000 0.00513 0.00526 1.92447 A30 1.85460 0.00002 0.00000 0.00120 0.00119 1.85579 A31 2.35523 -0.00008 0.00000 -0.00046 -0.00046 2.35477 A32 1.90411 -0.00011 0.00000 0.00097 0.00096 1.90507 A33 2.02384 0.00019 0.00000 -0.00050 -0.00049 2.02334 A34 2.35934 -0.00106 0.00000 0.00279 0.00277 2.36211 A35 1.90327 0.00025 0.00000 -0.00027 -0.00033 1.90294 A36 2.02052 0.00081 0.00000 -0.00241 -0.00238 2.01813 A37 1.88442 -0.00082 0.00000 0.00023 0.00021 1.88464 D1 -0.00016 -0.00005 0.00000 0.00405 0.00407 0.00392 D2 -2.97196 -0.00013 0.00000 0.00399 0.00399 -2.96797 D3 2.97398 -0.00009 0.00000 0.00446 0.00448 2.97846 D4 0.00218 -0.00017 0.00000 0.00439 0.00439 0.00657 D5 0.02291 -0.00002 0.00000 0.00848 0.00851 0.03142 D6 -2.71864 -0.00001 0.00000 0.01679 0.01677 -2.70187 D7 -2.95064 0.00001 0.00000 0.00814 0.00817 -2.94247 D8 0.59100 0.00001 0.00000 0.01645 0.01643 0.60743 D9 2.95698 -0.00007 0.00000 -0.00712 -0.00707 2.94992 D10 -0.60106 -0.00015 0.00000 0.00566 0.00570 -0.59536 D11 -0.01431 -0.00014 0.00000 -0.00722 -0.00719 -0.02150 D12 2.71083 -0.00021 0.00000 0.00556 0.00557 2.71640 D13 2.73868 0.00020 0.00000 -0.03226 -0.03235 2.70633 D14 -1.52885 0.00017 0.00000 -0.03519 -0.03516 -1.56400 D15 0.58421 -0.00006 0.00000 -0.03676 -0.03673 0.54748 D16 -0.80093 0.00016 0.00000 -0.01990 -0.01999 -0.82093 D17 1.21472 0.00013 0.00000 -0.02282 -0.02281 1.19192 D18 -2.95540 -0.00009 0.00000 -0.02439 -0.02438 -2.97978 D19 -0.55605 -0.00032 0.00000 -0.04674 -0.04670 -0.60275 D20 1.55461 -0.00025 0.00000 -0.05512 -0.05511 1.49950 D21 -2.71557 -0.00006 0.00000 -0.05490 -0.05479 -2.77037 D22 2.96837 -0.00028 0.00000 -0.03914 -0.03915 2.92922 D23 -1.20415 -0.00020 0.00000 -0.04752 -0.04756 -1.25171 D24 0.80885 -0.00002 0.00000 -0.04729 -0.04725 0.76161 D25 -0.02946 -0.00027 0.00000 0.04905 0.04915 0.01969 D26 -2.66452 0.00008 0.00000 0.02963 0.02961 -2.63491 D27 2.61736 -0.00011 0.00000 0.03702 0.03725 2.65461 D28 -0.01770 0.00024 0.00000 0.01760 0.01772 0.00002 D29 -0.42887 -0.00007 0.00000 -0.02626 -0.02619 -0.45505 D30 2.70775 -0.00020 0.00000 -0.02517 -0.02516 2.68259 D31 -3.10773 -0.00016 0.00000 -0.01489 -0.01492 -3.12265 D32 0.02889 -0.00029 0.00000 -0.01380 -0.01390 0.01499 D33 -3.12789 -0.00046 0.00000 -0.02788 -0.02803 3.12727 D34 0.00098 -0.00009 0.00000 -0.01592 -0.01602 -0.01504 D35 0.48852 -0.00004 0.00000 -0.04656 -0.04682 0.44170 D36 -2.66579 0.00033 0.00000 -0.03461 -0.03481 -2.70060 D37 -0.01765 0.00020 0.00000 0.05364 0.05361 0.03597 D38 -2.11036 -0.00003 0.00000 0.06394 0.06395 -2.04641 D39 2.14338 0.00010 0.00000 0.06104 0.06093 2.20431 D40 -2.17819 0.00049 0.00000 0.04749 0.04752 -2.13067 D41 2.01228 0.00026 0.00000 0.05780 0.05786 2.07014 D42 -0.01716 0.00039 0.00000 0.05490 0.05484 0.03768 D43 2.07629 0.00011 0.00000 0.05294 0.05293 2.12922 D44 -0.01642 -0.00012 0.00000 0.06325 0.06327 0.04685 D45 -2.04586 0.00002 0.00000 0.06035 0.06025 -1.98562 D46 -0.02830 0.00027 0.00000 0.00375 0.00385 -0.02445 D47 3.10938 0.00017 0.00000 0.00461 0.00465 3.11403 D48 0.01716 -0.00010 0.00000 0.00727 0.00726 0.02442 D49 -3.13439 0.00017 0.00000 0.01666 0.01667 -3.11773 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.133558 0.001800 NO RMS Displacement 0.033467 0.001200 NO Predicted change in Energy=-1.784043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906429 0.647591 -0.313228 2 1 0 1.377105 1.195203 -1.142319 3 6 0 0.938408 -0.747509 -0.280323 4 1 0 1.437742 -1.311771 -1.081249 5 6 0 0.153725 -1.402541 0.668776 6 1 0 0.006754 -2.494169 0.617017 7 6 0 0.096620 1.309849 0.611327 8 1 0 -0.106870 2.388417 0.506190 9 6 0 -1.726124 0.598853 -0.325703 10 1 0 -1.527249 1.230775 -1.194297 11 6 0 -1.695549 -0.819839 -0.302014 12 1 0 -1.452075 -1.470227 -1.145264 13 6 0 -0.061238 -0.778967 2.005718 14 1 0 -1.019583 -1.151278 2.463354 15 1 0 0.767134 -1.135078 2.680263 16 6 0 -0.066041 0.746024 1.977497 17 1 0 0.791288 1.129827 2.599549 18 1 0 -1.002964 1.140776 2.453583 19 6 0 -2.707092 1.020885 0.711316 20 6 0 -2.652533 -1.262213 0.743644 21 8 0 -3.136301 2.092649 1.105674 22 8 0 -3.031236 -2.341669 1.175399 23 8 0 -3.230366 -0.126347 1.348550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099458 0.000000 3 C 1.395854 2.170167 0.000000 4 H 2.170541 2.508451 1.099640 0.000000 5 C 2.394564 3.394849 1.394842 2.172447 0.000000 6 H 3.397856 4.310985 2.173481 2.515929 1.102692 7 C 1.396130 2.174410 2.395072 3.396515 2.713599 8 H 2.174556 2.518635 3.397829 4.312444 3.803380 9 C 2.633033 3.263821 2.985713 3.772450 2.920342 10 H 2.653144 2.905037 3.290657 3.907492 3.637454 11 C 2.987268 3.769312 2.635040 3.265994 2.168361 12 H 3.277190 3.887002 2.642887 2.894865 2.423616 13 C 2.889457 3.984510 2.495249 3.472778 1.490794 14 H 3.828166 4.924527 3.394779 4.316064 2.158771 15 H 3.486875 4.518230 2.990754 3.824906 2.119879 16 C 2.490544 3.466653 2.887440 3.981433 2.525347 17 H 2.954671 3.788012 3.440887 4.464032 3.247655 18 H 3.397684 4.312563 3.848219 4.946419 3.315407 19 C 3.774463 4.488542 4.171359 5.082737 3.749543 20 C 4.174989 5.082689 3.769388 4.479178 2.810761 21 O 4.521630 5.121495 5.156621 6.106928 4.819906 22 O 5.163032 6.108581 4.518689 5.111254 3.358959 23 O 4.524772 5.401825 4.518600 5.394477 3.680059 6 7 8 9 10 6 H 0.000000 7 C 3.805083 0.000000 8 H 4.885164 1.102619 0.000000 9 C 3.668565 2.169317 2.552757 0.000000 10 H 4.416926 2.429708 2.499853 1.092398 0.000000 11 C 2.558483 2.929443 3.670150 1.419220 2.242658 12 H 2.506446 3.634954 4.407494 2.242293 2.702493 13 C 2.207947 2.516426 3.504710 3.178956 4.053191 14 H 2.503134 3.276135 4.146441 3.367640 4.394351 15 H 2.585012 3.272270 4.231488 4.273018 5.086616 16 C 3.514975 1.486869 2.205418 2.842933 3.525676 17 H 4.204673 2.113764 2.602477 3.895690 4.447368 18 H 4.195870 2.152110 2.480308 2.922511 3.686462 19 C 4.441785 2.820336 2.945059 1.488562 2.251098 20 C 2.933523 3.767075 4.456891 2.337798 3.352144 21 O 5.581798 3.362875 3.102307 2.503770 2.936280 22 O 3.092641 4.840997 5.601203 3.550113 4.543104 23 O 4.076845 3.697972 4.097540 2.364695 3.347904 11 12 13 14 15 11 C 0.000000 12 H 1.092408 0.000000 13 C 2.828122 3.512970 0.000000 14 H 2.866016 3.648411 1.125376 0.000000 15 H 3.880484 4.435297 1.126066 1.799907 0.000000 16 C 3.209891 4.072406 1.525260 2.178314 2.174075 17 H 4.290062 5.081002 2.173231 2.915689 2.266472 18 H 3.452101 4.468863 2.184684 2.292135 2.892083 19 C 2.332021 3.350760 3.451882 3.261229 4.538190 20 C 1.484894 2.247742 2.922528 2.374076 3.932019 21 O 3.541177 4.538438 4.302589 4.104492 5.304182 22 O 2.506546 2.939156 3.457219 2.668822 4.260058 23 O 2.358168 3.344763 3.301690 2.679708 4.332551 16 17 18 19 20 16 C 0.000000 17 H 1.126618 0.000000 18 H 1.122636 1.800213 0.000000 19 C 2.941754 3.976928 2.440065 0.000000 20 C 3.499335 4.585427 3.379249 2.283978 0.000000 21 O 3.464098 4.310991 2.697044 1.220007 3.408840 22 O 4.355410 5.356416 4.227892 3.409870 1.222725 23 O 3.342089 4.395074 2.790702 1.412807 1.410671 21 22 23 21 O 0.000000 22 O 4.436111 0.000000 23 O 2.234229 2.230984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314876 0.664720 -0.663177 2 1 0 2.934024 1.204348 -1.394111 3 6 0 2.295838 -0.730919 -0.647730 4 1 0 2.902615 -1.303724 -1.363916 5 6 0 1.343819 -1.368302 0.147875 6 1 0 1.172260 -2.453607 0.055077 7 6 0 1.384748 1.344893 0.125117 8 1 0 1.236494 2.430879 0.005009 9 6 0 -0.279310 0.707040 -1.111810 10 1 0 0.081225 1.340718 -1.925320 11 6 0 -0.298967 -0.712032 -1.106061 12 1 0 0.059870 -1.361634 -1.907689 13 6 0 0.930317 -0.751616 1.440617 14 1 0 -0.102195 -1.095355 1.727381 15 1 0 1.623357 -1.143112 2.237141 16 6 0 0.979563 0.772842 1.436361 17 1 0 1.733771 1.120325 2.197736 18 1 0 -0.010100 1.194737 1.757118 19 6 0 -1.404557 1.151883 -0.244774 20 6 0 -1.429951 -1.131950 -0.240349 21 8 0 -1.858367 2.233667 0.090211 22 8 0 -1.909727 -2.202120 0.105495 23 8 0 -2.063102 0.016837 0.278689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182203 0.8847290 0.6776723 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 470.7397115057 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) = -0.502046077217E-01 A.U. after 19 cycles Convg = 0.4418D-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 -0.000141643 0.000043724 0.000025616 2 1 -0.000015421 0.000070133 0.000019011 3 6 0.000429689 0.000294520 -0.000456579 4 1 0.000087025 0.000054468 0.000057141 5 6 -0.001675538 0.001070653 0.000891172 6 1 0.000096377 0.000363942 0.000137953 7 6 -0.000925909 0.000104894 -0.003355673 8 1 0.000423137 -0.000133352 0.000047924 9 6 -0.000424384 -0.008101536 0.002842691 10 1 -0.000086604 -0.000410571 0.000181079 11 6 0.002788898 0.006865065 -0.000418201 12 1 -0.000561860 0.000435966 -0.000292274 13 6 -0.000509217 0.001180210 0.000917583 14 1 0.000986929 -0.000262056 -0.000204399 15 1 0.000076179 0.000353649 -0.000201884 16 6 0.001103044 -0.002837745 0.000756724 17 1 -0.000201562 -0.000244680 0.000206860 18 1 -0.000823143 -0.000312105 0.000202903 19 6 -0.000331309 -0.003280149 0.000014747 20 6 -0.003356158 -0.001057091 0.002547847 21 8 -0.000114483 0.000949257 0.000338985 22 8 0.001895244 0.003042092 -0.002215283 23 8 0.001280711 0.001810713 -0.002043943 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101536 RMS 0.001784432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008177992 RMS 0.001053456 Search for a saddle point. Step number 32 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 Eigenvalues --- -0.09028 0.00077 0.00398 0.00593 0.00721 Eigenvalues --- 0.00990 0.01178 0.01281 0.01590 0.01761 Eigenvalues --- 0.02381 0.02571 0.02714 0.02845 0.03310 Eigenvalues --- 0.03539 0.03639 0.03919 0.04029 0.04796 Eigenvalues --- 0.05206 0.06226 0.06464 0.06573 0.06774 Eigenvalues --- 0.07085 0.08145 0.08682 0.09114 0.09671 Eigenvalues --- 0.10077 0.11479 0.11547 0.12542 0.13917 Eigenvalues --- 0.14159 0.15932 0.19266 0.22764 0.23394 Eigenvalues --- 0.26506 0.28506 0.29469 0.30569 0.31517 Eigenvalues --- 0.32595 0.33676 0.34959 0.35664 0.36214 Eigenvalues --- 0.36579 0.38249 0.39879 0.40643 0.42742 Eigenvalues --- 0.44344 0.46615 0.46649 0.51226 0.61902 Eigenvalues --- 0.68092 0.90127 0.943371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.50056 0.44509 0.32386 0.20244 0.18173 D26 D36 D30 D35 D29 1 -0.16520 -0.15013 0.12915 -0.12827 0.12718 RFO step: Lambda0=5.271195531D-07 Lambda=-4.42371064D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01064372 RMS(Int)= 0.00007020 Iteration 2 RMS(Cart)= 0.00008298 RMS(Int)= 0.00002299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00001 0.00000 0.00000 0.00000 2.07767 R2 2.63778 -0.00067 0.00000 0.00124 0.00126 2.63905 R3 2.63830 -0.00075 0.00000 -0.00339 -0.00339 2.63492 R4 2.07802 -0.00003 0.00000 -0.00031 -0.00031 2.07771 R5 2.63587 0.00067 0.00000 0.00028 0.00030 2.63617 R6 2.08379 -0.00050 0.00000 -0.00070 -0.00069 2.08310 R7 4.09761 -0.00058 0.00000 -0.00563 -0.00566 4.09195 R8 4.57997 -0.00020 0.00000 0.00421 0.00427 4.58424 R9 2.81719 -0.00106 0.00000 -0.00258 -0.00256 2.81463 R10 4.83483 0.00022 0.00000 -0.00087 -0.00090 4.83394 R11 2.08365 -0.00039 0.00000 -0.00073 -0.00072 2.08293 R12 4.09942 -0.00098 0.00000 0.01025 0.01028 4.10970 R13 2.80977 0.00268 0.00000 0.00655 0.00654 2.81632 R14 4.82401 0.00033 0.00000 0.02780 0.02778 4.85179 R15 2.06433 -0.00040 0.00000 0.00029 0.00029 2.06463 R16 2.68194 -0.00818 0.00000 -0.02050 -0.02049 2.66144 R17 5.37236 -0.00096 0.00000 -0.00468 -0.00467 5.36769 R18 5.52275 -0.00031 0.00000 -0.02467 -0.02469 5.49806 R19 2.81297 -0.00093 0.00000 -0.00271 -0.00270 2.81027 R20 2.06435 -0.00007 0.00000 0.00089 0.00086 2.06521 R21 5.34438 -0.00017 0.00000 0.00458 0.00454 5.34892 R22 5.41598 0.00008 0.00000 0.01293 0.01292 5.42890 R23 2.80604 0.00037 0.00000 0.00802 0.00803 2.81407 R24 2.12665 -0.00063 0.00000 -0.00266 -0.00266 2.12399 R25 2.12796 -0.00018 0.00000 -0.00033 -0.00033 2.12762 R26 2.88232 -0.00243 0.00000 -0.00736 -0.00737 2.87495 R27 4.48635 0.00120 0.00000 0.04390 0.04397 4.53033 R28 5.04334 -0.00024 0.00000 0.03774 0.03770 5.08104 R29 2.12900 -0.00012 0.00000 -0.00073 -0.00073 2.12827 R30 2.12148 0.00077 0.00000 0.00322 0.00323 2.12471 R31 4.61106 0.00011 0.00000 0.00252 0.00252 4.61358 R32 2.30548 0.00098 0.00000 0.00135 0.00135 2.30683 R33 2.66982 -0.00330 0.00000 -0.00743 -0.00743 2.66238 R34 2.31062 -0.00394 0.00000 -0.00509 -0.00507 2.30554 R35 2.66578 -0.00123 0.00000 -0.00267 -0.00268 2.66310 A1 2.10108 0.00040 0.00000 0.00091 0.00092 2.10199 A2 2.10764 0.00021 0.00000 0.00050 0.00051 2.10815 A3 2.06210 -0.00062 0.00000 -0.00157 -0.00158 2.06052 A4 2.10144 0.00000 0.00000 0.00006 0.00006 2.10150 A5 2.06293 -0.00019 0.00000 -0.00141 -0.00141 2.06152 A6 2.10607 0.00018 0.00000 0.00105 0.00105 2.10712 A7 2.10359 -0.00035 0.00000 -0.00361 -0.00361 2.09998 A8 2.08852 0.00089 0.00000 0.00219 0.00215 2.09067 A9 2.02301 -0.00056 0.00000 -0.00175 -0.00175 2.02126 A10 2.10355 -0.00025 0.00000 -0.00053 -0.00052 2.10303 A11 2.08524 0.00016 0.00000 0.00154 0.00151 2.08675 A12 2.02456 0.00010 0.00000 -0.00199 -0.00199 2.02258 A13 2.19890 -0.00089 0.00000 -0.00078 -0.00080 2.19810 A14 2.10586 -0.00072 0.00000 -0.00461 -0.00464 2.10122 A15 1.86083 0.00172 0.00000 0.00835 0.00838 1.86920 A16 2.19823 -0.00015 0.00000 0.00000 -0.00010 2.19812 A17 1.87096 -0.00066 0.00000 -0.00501 -0.00504 1.86592 A18 2.10581 0.00049 0.00000 -0.00458 -0.00465 2.10116 A19 1.92740 -0.00053 0.00000 -0.00499 -0.00497 1.92243 A20 1.87429 0.00026 0.00000 0.00289 0.00289 1.87718 A21 1.98457 -0.00030 0.00000 -0.00429 -0.00432 1.98025 A22 1.85275 0.00019 0.00000 0.00201 0.00202 1.85476 A23 1.91306 0.00052 0.00000 0.00502 0.00501 1.91807 A24 1.90666 -0.00012 0.00000 -0.00025 -0.00024 1.90642 A25 1.97773 -0.00001 0.00000 0.00408 0.00403 1.98176 A26 1.87013 0.00035 0.00000 0.00172 0.00174 1.87187 A27 1.92582 0.00021 0.00000 0.00188 0.00190 1.92772 A28 1.90498 -0.00005 0.00000 -0.00027 -0.00029 1.90469 A29 1.92447 -0.00054 0.00000 -0.00709 -0.00706 1.91741 A30 1.85579 0.00008 0.00000 -0.00033 -0.00035 1.85544 A31 2.35477 -0.00012 0.00000 -0.00106 -0.00107 2.35370 A32 1.90507 -0.00013 0.00000 -0.00225 -0.00224 1.90283 A33 2.02334 0.00025 0.00000 0.00331 0.00330 2.02664 A34 2.36211 -0.00145 0.00000 -0.00965 -0.00965 2.35245 A35 1.90294 0.00023 0.00000 0.00003 0.00003 1.90297 A36 2.01813 0.00123 0.00000 0.00962 0.00962 2.02776 A37 1.88464 -0.00115 0.00000 -0.00111 -0.00112 1.88352 D1 0.00392 -0.00010 0.00000 -0.00031 -0.00030 0.00362 D2 -2.96797 -0.00012 0.00000 0.00156 0.00157 -2.96640 D3 2.97846 -0.00017 0.00000 -0.00129 -0.00129 2.97717 D4 0.00657 -0.00019 0.00000 0.00058 0.00058 0.00715 D5 0.03142 -0.00011 0.00000 -0.01093 -0.01093 0.02049 D6 -2.70187 -0.00014 0.00000 -0.00773 -0.00772 -2.70959 D7 -2.94247 -0.00006 0.00000 -0.00998 -0.00998 -2.95245 D8 0.60743 -0.00009 0.00000 -0.00678 -0.00677 0.60066 D9 2.94992 -0.00013 0.00000 0.00228 0.00228 2.95220 D10 -0.59536 -0.00032 0.00000 -0.00709 -0.00708 -0.60245 D11 -0.02150 -0.00013 0.00000 0.00425 0.00426 -0.01724 D12 2.71640 -0.00032 0.00000 -0.00511 -0.00511 2.71130 D13 2.70633 0.00016 0.00000 0.01440 0.01440 2.72074 D14 -1.56400 0.00026 0.00000 0.01581 0.01582 -1.54819 D15 0.54748 0.00011 0.00000 0.01483 0.01482 0.56230 D16 -0.82093 0.00001 0.00000 0.00498 0.00497 -0.81595 D17 1.19192 0.00011 0.00000 0.00639 0.00639 1.19831 D18 -2.97978 -0.00004 0.00000 0.00541 0.00539 -2.97439 D19 -0.60275 -0.00030 0.00000 0.01353 0.01356 -0.58919 D20 1.49950 -0.00013 0.00000 0.01685 0.01687 1.51637 D21 -2.77037 0.00026 0.00000 0.01839 0.01841 -2.75196 D22 2.92922 -0.00025 0.00000 0.01631 0.01633 2.94555 D23 -1.25171 -0.00008 0.00000 0.01963 0.01964 -1.23207 D24 0.76161 0.00031 0.00000 0.02117 0.02118 0.78279 D25 0.01969 -0.00051 0.00000 -0.02553 -0.02553 -0.00585 D26 -2.63491 0.00006 0.00000 -0.00395 -0.00397 -2.63888 D27 2.65461 -0.00035 0.00000 -0.02059 -0.02057 2.63404 D28 0.00002 0.00022 0.00000 0.00100 0.00099 0.00101 D29 -0.45505 -0.00010 0.00000 0.00456 0.00455 -0.45050 D30 2.68259 -0.00018 0.00000 0.00470 0.00469 2.68728 D31 -3.12265 -0.00014 0.00000 -0.00113 -0.00112 -3.12377 D32 0.01499 -0.00021 0.00000 -0.00099 -0.00099 0.01400 D33 3.12727 -0.00049 0.00000 -0.00389 -0.00387 3.12340 D34 -0.01504 -0.00015 0.00000 -0.00068 -0.00066 -0.01570 D35 0.44170 0.00023 0.00000 0.01478 0.01471 0.45641 D36 -2.70060 0.00057 0.00000 0.01798 0.01792 -2.68268 D37 0.03597 0.00005 0.00000 -0.01699 -0.01697 0.01899 D38 -2.04641 -0.00035 0.00000 -0.02158 -0.02156 -2.06797 D39 2.20431 -0.00011 0.00000 -0.01697 -0.01696 2.18735 D40 -2.13067 0.00056 0.00000 -0.01119 -0.01116 -2.14183 D41 2.07014 0.00017 0.00000 -0.01578 -0.01576 2.05439 D42 0.03768 0.00041 0.00000 -0.01117 -0.01115 0.02653 D43 2.12922 0.00010 0.00000 -0.01629 -0.01628 2.11294 D44 0.04685 -0.00029 0.00000 -0.02088 -0.02087 0.02597 D45 -1.98562 -0.00005 0.00000 -0.01627 -0.01627 -2.00189 D46 -0.02445 0.00015 0.00000 0.00062 0.00062 -0.02382 D47 3.11403 0.00009 0.00000 0.00072 0.00072 3.11475 D48 0.02442 0.00000 0.00000 0.00006 0.00004 0.02446 D49 -3.11773 0.00026 0.00000 0.00255 0.00257 -3.11516 Item Value Threshold Converged? Maximum Force 0.008178 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.039822 0.001800 NO RMS Displacement 0.010632 0.001200 NO Predicted change in Energy=-2.238727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907389 0.648776 -0.315751 2 1 0 1.374675 1.196495 -1.146684 3 6 0 0.938720 -0.746991 -0.282124 4 1 0 1.434087 -1.312000 -1.084760 5 6 0 0.155386 -1.399405 0.670120 6 1 0 0.010785 -2.490990 0.618521 7 6 0 0.101259 1.309224 0.610608 8 1 0 -0.095045 2.389317 0.511644 9 6 0 -1.728804 0.591704 -0.319772 10 1 0 -1.520759 1.223040 -1.186839 11 6 0 -1.693329 -0.815999 -0.294607 12 1 0 -1.457922 -1.466982 -1.140276 13 6 0 -0.049500 -0.780714 2.009399 14 1 0 -0.999791 -1.163740 2.471502 15 1 0 0.788206 -1.129056 2.676132 16 6 0 -0.065449 0.740236 1.977923 17 1 0 0.782112 1.131355 2.608049 18 1 0 -1.011917 1.122132 2.449631 19 6 0 -2.716732 1.022550 0.704891 20 6 0 -2.662680 -1.255135 0.747057 21 8 0 -3.145930 2.099194 1.088023 22 8 0 -3.039456 -2.335919 1.169485 23 8 0 -3.245320 -0.117854 1.341286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099456 0.000000 3 C 1.396523 2.171327 0.000000 4 H 2.171043 2.509962 1.099477 0.000000 5 C 2.394263 3.395017 1.395000 2.173090 0.000000 6 H 3.396306 4.309721 2.171119 2.513359 1.102329 7 C 1.394338 2.173102 2.392975 3.394337 2.709824 8 H 2.172312 2.516537 3.396346 4.311207 3.800296 9 C 2.636813 3.268201 2.984829 3.770037 2.914545 10 H 2.642816 2.895834 3.278500 3.894607 3.624221 11 C 2.984920 3.766805 2.632983 3.263602 2.165366 12 H 3.278867 3.888156 2.645506 2.896691 2.425873 13 C 2.892300 3.987291 2.495755 3.472336 1.489438 14 H 3.832926 4.929510 3.393222 4.311931 2.152893 15 H 3.482277 4.512876 2.986621 3.820333 2.120763 16 C 2.493134 3.470634 2.885829 3.979989 2.517376 17 H 2.966004 3.801762 3.450480 4.475701 3.248554 18 H 3.399284 4.316808 3.842016 4.939621 3.299607 19 C 3.783605 4.494241 4.179450 5.087463 3.757145 20 C 4.183279 5.088908 3.779881 4.488017 2.822805 21 O 4.528100 5.122954 5.163568 6.110139 4.828409 22 O 5.166422 6.109595 4.523024 5.112986 3.366518 23 O 4.536351 5.409424 4.531827 5.404492 3.695624 6 7 8 9 10 6 H 0.000000 7 C 3.801300 0.000000 8 H 4.882625 1.102239 0.000000 9 C 3.661908 2.174758 2.567456 0.000000 10 H 4.404427 2.422640 2.505535 1.092553 0.000000 11 C 2.558009 2.925155 3.671322 1.408375 2.232384 12 H 2.509793 3.633725 4.411045 2.232665 2.691159 13 C 2.205272 2.519362 3.506343 3.182551 4.049145 14 H 2.493271 3.284933 4.157382 3.377019 4.399044 15 H 2.587086 3.268562 4.224227 4.274552 5.078013 16 C 3.506367 1.490332 2.206880 2.840460 3.516638 17 H 4.204112 2.117774 2.597458 3.894619 4.439910 18 H 4.177743 2.157816 2.490422 2.909445 3.673284 19 C 4.448795 2.834104 2.962877 1.487133 2.247040 20 C 2.948097 3.772786 4.464325 2.328318 3.344441 21 O 5.590625 3.375828 3.118378 2.502531 2.929816 22 O 3.103479 4.843914 5.606261 3.536478 4.530441 23 O 4.093457 3.710799 4.110771 2.358476 3.341186 11 12 13 14 15 11 C 0.000000 12 H 1.092864 0.000000 13 C 2.830524 3.517822 0.000000 14 H 2.872853 3.653325 1.123966 0.000000 15 H 3.883467 4.441199 1.125889 1.800003 0.000000 16 C 3.199415 4.066197 1.521359 2.177553 2.170363 17 H 4.283155 5.081245 2.169325 2.908829 2.261445 18 H 3.428048 4.448580 2.177355 2.286009 2.891296 19 C 2.329509 3.344699 3.473850 3.293732 4.560679 20 C 1.489143 2.249077 2.940628 2.397346 3.955483 21 O 3.538370 4.531258 4.327897 4.143268 5.331147 22 O 2.503155 2.931092 3.473321 2.688771 4.286899 23 O 2.360557 3.342617 3.331520 2.722805 4.367342 16 17 18 19 20 16 C 0.000000 17 H 1.126230 0.000000 18 H 1.124346 1.801034 0.000000 19 C 2.954592 3.984440 2.441399 0.000000 20 C 3.498878 4.585327 3.357853 2.278716 0.000000 21 O 3.482536 4.321656 2.713419 1.220723 3.406070 22 O 4.354425 5.356850 4.208064 3.405776 1.220041 23 O 3.354579 4.402888 2.784615 1.408873 1.409250 21 22 23 21 O 0.000000 22 O 4.437139 0.000000 23 O 2.233679 2.234213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311650 0.680406 -0.670310 2 1 0 2.921505 1.227103 -1.403797 3 6 0 2.299883 -0.716033 -0.660514 4 1 0 2.903178 -1.282716 -1.384224 5 6 0 1.355853 -1.359921 0.139636 6 1 0 1.192417 -2.445793 0.043195 7 6 0 1.384345 1.349725 0.127370 8 1 0 1.235500 2.436588 0.020102 9 6 0 -0.289823 0.701513 -1.100048 10 1 0 0.072360 1.340028 -1.909241 11 6 0 -0.296454 -0.706845 -1.098178 12 1 0 0.055050 -1.351075 -1.907971 13 6 0 0.953840 -0.756667 1.440749 14 1 0 -0.068508 -1.118630 1.735858 15 1 0 1.663210 -1.140157 2.226468 16 6 0 0.983773 0.764396 1.438104 17 1 0 1.728511 1.120236 2.204352 18 1 0 -0.015945 1.166659 1.758886 19 6 0 -1.418483 1.145190 -0.239327 20 6 0 -1.432747 -1.133478 -0.235410 21 8 0 -1.875066 2.227888 0.091523 22 8 0 -1.901530 -2.209166 0.098712 23 8 0 -2.073192 0.011033 0.280257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202204 0.8805297 0.6754811 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 470.5693460658 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) = -0.503825295694E-01 A.U. after 14 cycles Convg = 0.6317D-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 -0.000080094 0.000050472 0.000067932 2 1 0.000051672 -0.000014377 0.000025878 3 6 -0.000318627 -0.000195617 -0.000010365 4 1 0.000045011 -0.000009949 0.000017216 5 6 0.000823760 -0.000478404 -0.000421076 6 1 -0.000189130 -0.000047918 -0.000003029 7 6 -0.000052806 -0.000096716 0.000620642 8 1 -0.000215785 -0.000141717 -0.000059673 9 6 0.000754400 0.002246041 -0.000821733 10 1 -0.000004926 0.000114800 -0.000071122 11 6 -0.000296388 -0.001819072 0.000266069 12 1 0.000098631 -0.000031661 0.000200729 13 6 -0.000333710 -0.000078368 -0.000077267 14 1 0.000055008 -0.000257475 0.000373584 15 1 0.000149117 -0.000043526 -0.000179874 16 6 -0.000240173 0.000620705 -0.000027688 17 1 -0.000034699 0.000138809 -0.000013441 18 1 0.000063224 0.000229143 -0.000587341 19 6 0.000154858 0.001058637 0.000496746 20 6 0.000622397 0.000261273 -0.000635661 21 8 0.000154991 -0.000259307 0.000007398 22 8 -0.000373394 -0.000781695 0.000420938 23 8 -0.000833336 -0.000464076 0.000411136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246041 RMS 0.000498977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002057958 RMS 0.000288919 Search for a saddle point. Step number 33 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 Eigenvalues --- -0.09017 -0.00193 0.00343 0.00652 0.00908 Eigenvalues --- 0.00994 0.01122 0.01271 0.01542 0.01723 Eigenvalues --- 0.02384 0.02573 0.02656 0.02862 0.03305 Eigenvalues --- 0.03547 0.03648 0.03923 0.04019 0.04830 Eigenvalues --- 0.05205 0.06244 0.06466 0.06717 0.06796 Eigenvalues --- 0.07102 0.08157 0.08724 0.09190 0.09677 Eigenvalues --- 0.10130 0.11481 0.11550 0.12575 0.13978 Eigenvalues --- 0.14181 0.15937 0.19342 0.22844 0.23446 Eigenvalues --- 0.26651 0.28608 0.29717 0.30685 0.31537 Eigenvalues --- 0.32760 0.33818 0.34964 0.35706 0.36216 Eigenvalues --- 0.36791 0.38298 0.39895 0.40645 0.42812 Eigenvalues --- 0.44386 0.46622 0.47280 0.51799 0.61935 Eigenvalues --- 0.68124 0.90456 0.943441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49738 0.44612 0.31798 0.20263 0.18639 D26 D36 D35 D30 D29 1 -0.16458 -0.15344 -0.13246 0.12781 0.12719 RFO step: Lambda0=2.631735175D-07 Lambda=-1.97714152D-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)= 0.02139437 RMS(Int)= 0.00028146 Iteration 2 RMS(Cart)= 0.00039607 RMS(Int)= 0.00006945 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00000 0.00000 0.00036 0.00036 2.07803 R2 2.63905 0.00024 0.00000 0.00074 0.00078 2.63982 R3 2.63492 0.00012 0.00000 -0.00081 -0.00083 2.63409 R4 2.07771 0.00001 0.00000 -0.00002 -0.00002 2.07769 R5 2.63617 -0.00024 0.00000 -0.00165 -0.00159 2.63457 R6 2.08310 0.00004 0.00000 -0.00048 -0.00051 2.08259 R7 4.09195 0.00018 0.00000 0.00592 0.00588 4.09783 R8 4.58424 -0.00014 0.00000 0.01964 0.01973 4.60397 R9 2.81463 0.00042 0.00000 0.00325 0.00334 2.81797 R10 4.83394 0.00006 0.00000 0.01451 0.01458 4.84851 R11 2.08293 0.00009 0.00000 0.00050 0.00053 2.08346 R12 4.10970 -0.00013 0.00000 0.00374 0.00374 4.11344 R13 2.81632 -0.00066 0.00000 -0.00401 -0.00407 2.81225 R14 4.85179 -0.00034 0.00000 0.02182 0.02176 4.87355 R15 2.06463 0.00012 0.00000 -0.00076 -0.00076 2.06386 R16 2.66144 0.00206 0.00000 0.01042 0.01043 2.67187 R17 5.36769 0.00015 0.00000 -0.00970 -0.00965 5.35804 R18 5.49806 -0.00001 0.00000 -0.06314 -0.06307 5.43498 R19 2.81027 0.00066 0.00000 0.00461 0.00459 2.81486 R20 2.06521 -0.00005 0.00000 0.00188 0.00183 2.06705 R21 5.34892 -0.00005 0.00000 0.02211 0.02192 5.37084 R22 5.42890 -0.00005 0.00000 0.06938 0.06939 5.49830 R23 2.81407 0.00001 0.00000 -0.00155 -0.00156 2.81251 R24 2.12399 0.00027 0.00000 -0.00042 -0.00038 2.12360 R25 2.12762 0.00002 0.00000 0.00060 0.00060 2.12822 R26 2.87495 0.00082 0.00000 0.00234 0.00233 2.87728 R27 4.53033 0.00002 0.00000 0.12582 0.12562 4.65594 R28 5.08104 0.00010 0.00000 0.14498 0.14515 5.22619 R29 2.12827 0.00001 0.00000 -0.00020 -0.00020 2.12807 R30 2.12471 -0.00029 0.00000 -0.00142 -0.00142 2.12329 R31 4.61358 -0.00026 0.00000 -0.04788 -0.04783 4.56575 R32 2.30683 -0.00028 0.00000 -0.00110 -0.00110 2.30574 R33 2.66238 0.00098 0.00000 0.00514 0.00509 2.66748 R34 2.30554 0.00091 0.00000 0.00173 0.00165 2.30720 R35 2.66310 0.00047 0.00000 0.00140 0.00139 2.66448 A1 2.10199 -0.00013 0.00000 -0.00276 -0.00271 2.09929 A2 2.10815 -0.00008 0.00000 -0.00174 -0.00171 2.10644 A3 2.06052 0.00023 0.00000 0.00397 0.00388 2.06440 A4 2.10150 0.00000 0.00000 -0.00051 -0.00050 2.10100 A5 2.06152 0.00004 0.00000 -0.00097 -0.00098 2.06054 A6 2.10712 -0.00002 0.00000 0.00187 0.00189 2.10901 A7 2.09998 0.00014 0.00000 0.00341 0.00343 2.10341 A8 2.09067 -0.00018 0.00000 -0.00362 -0.00370 2.08697 A9 2.02126 0.00008 0.00000 -0.00158 -0.00153 2.01972 A10 2.10303 0.00007 0.00000 -0.00252 -0.00245 2.10058 A11 2.08675 -0.00001 0.00000 0.00769 0.00753 2.09428 A12 2.02258 -0.00006 0.00000 -0.00438 -0.00429 2.01828 A13 2.19810 0.00030 0.00000 0.00319 0.00315 2.20125 A14 2.10122 0.00017 0.00000 0.00379 0.00377 2.10499 A15 1.86920 -0.00046 0.00000 -0.00472 -0.00465 1.86455 A16 2.19812 0.00002 0.00000 -0.00495 -0.00506 2.19307 A17 1.86592 0.00016 0.00000 0.00234 0.00225 1.86816 A18 2.10116 -0.00016 0.00000 -0.01014 -0.01025 2.09091 A19 1.92243 -0.00001 0.00000 0.00095 0.00101 1.92344 A20 1.87718 -0.00014 0.00000 -0.00886 -0.00873 1.86845 A21 1.98025 0.00005 0.00000 0.00300 0.00268 1.98293 A22 1.85476 -0.00007 0.00000 0.00205 0.00198 1.85674 A23 1.91807 0.00015 0.00000 0.00151 0.00162 1.91968 A24 1.90642 0.00000 0.00000 0.00109 0.00118 1.90761 A25 1.98176 -0.00002 0.00000 -0.00087 -0.00105 1.98071 A26 1.87187 -0.00010 0.00000 0.00270 0.00274 1.87461 A27 1.92772 -0.00026 0.00000 -0.00766 -0.00762 1.92010 A28 1.90469 0.00004 0.00000 0.00378 0.00382 1.90851 A29 1.91741 0.00037 0.00000 0.00487 0.00491 1.92232 A30 1.85544 -0.00005 0.00000 -0.00288 -0.00289 1.85255 A31 2.35370 0.00002 0.00000 -0.00053 -0.00052 2.35318 A32 1.90283 0.00004 0.00000 0.00153 0.00151 1.90434 A33 2.02664 -0.00006 0.00000 -0.00100 -0.00099 2.02566 A34 2.35245 0.00012 0.00000 -0.00045 -0.00051 2.35194 A35 1.90297 0.00008 0.00000 0.00088 0.00092 1.90389 A36 2.02776 -0.00020 0.00000 -0.00046 -0.00054 2.02722 A37 1.88352 0.00018 0.00000 -0.00021 -0.00023 1.88328 D1 0.00362 0.00004 0.00000 -0.00135 -0.00139 0.00223 D2 -2.96640 -0.00006 0.00000 -0.00412 -0.00420 -2.97061 D3 2.97717 0.00010 0.00000 -0.00503 -0.00504 2.97213 D4 0.00715 0.00000 0.00000 -0.00780 -0.00786 -0.00070 D5 0.02049 0.00004 0.00000 -0.01381 -0.01387 0.00662 D6 -2.70959 0.00006 0.00000 -0.01502 -0.01509 -2.72468 D7 -2.95245 -0.00002 0.00000 -0.01003 -0.01010 -2.96255 D8 0.60066 0.00001 0.00000 -0.01123 -0.01132 0.58934 D9 2.95220 0.00006 0.00000 0.00967 0.00970 2.96190 D10 -0.60245 0.00019 0.00000 0.00435 0.00437 -0.59807 D11 -0.01724 -0.00004 0.00000 0.00714 0.00711 -0.01013 D12 2.71130 0.00009 0.00000 0.00182 0.00179 2.71309 D13 2.72074 0.00011 0.00000 0.02824 0.02823 2.74897 D14 -1.54819 -0.00005 0.00000 0.02624 0.02626 -1.52193 D15 0.56230 -0.00012 0.00000 0.02333 0.02336 0.58566 D16 -0.81595 0.00026 0.00000 0.02432 0.02433 -0.79162 D17 1.19831 0.00009 0.00000 0.02232 0.02236 1.22067 D18 -2.97439 0.00003 0.00000 0.01942 0.01946 -2.95493 D19 -0.58919 0.00014 0.00000 0.03870 0.03871 -0.55048 D20 1.51637 0.00011 0.00000 0.04477 0.04476 1.56113 D21 -2.75196 -0.00014 0.00000 0.03887 0.03890 -2.71306 D22 2.94555 0.00013 0.00000 0.03729 0.03729 2.98284 D23 -1.23207 0.00010 0.00000 0.04336 0.04334 -1.18873 D24 0.78279 -0.00014 0.00000 0.03746 0.03748 0.82027 D25 -0.00585 0.00004 0.00000 -0.02789 -0.02785 -0.03370 D26 -2.63888 0.00003 0.00000 0.00007 0.00004 -2.63884 D27 2.63404 0.00006 0.00000 -0.02259 -0.02254 2.61150 D28 0.00101 0.00005 0.00000 0.00537 0.00535 0.00636 D29 -0.45050 0.00000 0.00000 0.00555 0.00556 -0.44494 D30 2.68728 -0.00006 0.00000 0.00415 0.00416 2.69144 D31 -3.12377 -0.00008 0.00000 0.00061 0.00062 -3.12315 D32 0.01400 -0.00014 0.00000 -0.00079 -0.00077 0.01323 D33 3.12340 0.00006 0.00000 -0.02478 -0.02463 3.09876 D34 -0.01570 0.00004 0.00000 -0.00831 -0.00830 -0.02400 D35 0.45641 -0.00001 0.00000 -0.00022 -0.00021 0.45620 D36 -2.68268 -0.00002 0.00000 0.01625 0.01612 -2.66656 D37 0.01899 0.00000 0.00000 -0.04143 -0.04149 -0.02249 D38 -2.06797 0.00011 0.00000 -0.04694 -0.04696 -2.11493 D39 2.18735 -0.00006 0.00000 -0.04838 -0.04848 2.13888 D40 -2.14183 -0.00014 0.00000 -0.04602 -0.04601 -2.18784 D41 2.05439 -0.00003 0.00000 -0.05152 -0.05148 2.00290 D42 0.02653 -0.00020 0.00000 -0.05296 -0.05300 -0.02648 D43 2.11294 -0.00015 0.00000 -0.04997 -0.05001 2.06293 D44 0.02597 -0.00004 0.00000 -0.05547 -0.05548 -0.02951 D45 -2.00189 -0.00021 0.00000 -0.05691 -0.05700 -2.05889 D46 -0.02382 0.00016 0.00000 -0.00445 -0.00444 -0.02827 D47 3.11475 0.00012 0.00000 -0.00556 -0.00554 3.10921 D48 0.02446 -0.00013 0.00000 0.00780 0.00779 0.03224 D49 -3.11516 -0.00014 0.00000 0.02082 0.02071 -3.09446 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.097003 0.001800 NO RMS Displacement 0.021394 0.001200 NO Predicted change in Energy=-1.936140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905153 0.644507 -0.313912 2 1 0 1.366965 1.192283 -1.148116 3 6 0 0.933344 -0.751879 -0.286727 4 1 0 1.418845 -1.314084 -1.097310 5 6 0 0.161249 -1.404850 0.673049 6 1 0 0.017884 -2.496607 0.627836 7 6 0 0.107599 1.307236 0.617569 8 1 0 -0.074749 2.390576 0.524418 9 6 0 -1.724333 0.596504 -0.318957 10 1 0 -1.503527 1.225686 -1.183922 11 6 0 -1.692384 -0.816652 -0.286310 12 1 0 -1.469848 -1.469148 -1.135545 13 6 0 -0.025361 -0.782643 2.015333 14 1 0 -0.954047 -1.184823 2.503838 15 1 0 0.839538 -1.113923 2.656072 16 6 0 -0.072434 0.738835 1.981087 17 1 0 0.750057 1.152279 2.629725 18 1 0 -1.036250 1.106219 2.426678 19 6 0 -2.722775 1.028959 0.698338 20 6 0 -2.675813 -1.251422 0.742734 21 8 0 -3.155817 2.105653 1.075107 22 8 0 -3.074535 -2.331671 1.148590 23 8 0 -3.258775 -0.111793 1.333883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099647 0.000000 3 C 1.396935 2.170203 0.000000 4 H 2.171099 2.507418 1.099468 0.000000 5 C 2.393188 3.393448 1.394156 2.173466 0.000000 6 H 3.397165 4.310676 2.172227 2.517376 1.102058 7 C 1.393901 2.171833 2.395738 3.395806 2.713184 8 H 2.170659 2.512332 3.398416 4.311070 3.805659 9 C 2.629929 3.255546 2.980339 3.759753 2.923168 10 H 2.626105 2.870910 3.264056 3.872750 3.624850 11 C 2.980427 3.760072 2.626526 3.253445 2.168479 12 H 3.283786 3.889843 2.647696 2.893104 2.436314 13 C 2.885827 3.980742 2.493901 3.472277 1.491204 14 H 3.839634 4.937054 3.396607 4.314579 2.155014 15 H 3.452127 4.479799 2.966470 3.803095 2.115914 16 C 2.496316 3.474103 2.894270 3.989351 2.522093 17 H 2.991134 3.828088 3.487851 4.518962 3.273252 18 H 3.390142 4.308364 3.833327 4.929894 3.288569 19 C 3.786069 4.490217 4.184369 5.085983 3.773813 20 C 4.187406 5.088326 3.786205 4.489534 2.842062 21 O 4.533851 5.121770 5.171201 6.110772 4.846464 22 O 5.180199 6.117191 4.540812 5.125428 3.399329 23 O 4.541532 5.409103 4.539818 5.407063 3.715544 6 7 8 9 10 6 H 0.000000 7 C 3.804914 0.000000 8 H 4.889154 1.102521 0.000000 9 C 3.674108 2.176739 2.578973 0.000000 10 H 4.410513 2.418211 2.513324 1.092149 0.000000 11 C 2.565721 2.927086 3.682436 1.413894 2.238865 12 H 2.525575 3.642809 4.427104 2.235732 2.695479 13 C 2.205604 2.517741 3.506364 3.199603 4.056303 14 H 2.486928 3.300828 4.180281 3.425586 4.439827 15 H 2.588565 3.248575 4.202545 4.283665 5.070432 16 C 3.508209 1.488178 2.202303 2.835353 3.507468 17 H 4.225873 2.117909 2.577984 3.889243 4.430342 18 H 4.162617 2.149808 2.488504 2.876070 3.642671 19 C 4.466072 2.845168 2.982665 1.489562 2.251260 20 C 2.969796 3.782827 4.480775 2.333952 3.349973 21 O 5.608318 3.390678 3.142837 2.504016 2.933874 22 O 3.140293 4.863086 5.629202 3.542732 4.534696 23 O 4.113676 3.722797 4.129783 2.363911 3.347997 11 12 13 14 15 11 C 0.000000 12 H 1.093834 0.000000 13 C 2.842126 3.533534 0.000000 14 H 2.909574 3.686733 1.123763 0.000000 15 H 3.893149 4.453741 1.126208 1.801430 0.000000 16 C 3.191374 4.067106 1.522592 2.179673 2.172559 17 H 4.283161 5.096775 2.173172 2.895145 2.268121 18 H 3.389432 4.417008 2.181490 2.293814 2.915516 19 C 2.331849 3.342679 3.506055 3.359920 4.595078 20 C 1.488318 2.242697 2.977273 2.463818 4.004680 21 O 3.540475 4.528652 4.361885 4.209074 5.369170 22 O 2.502911 2.921685 3.528199 2.765579 4.367537 23 O 2.361236 3.337776 3.371851 2.798564 4.421382 16 17 18 19 20 16 C 0.000000 17 H 1.126125 0.000000 18 H 1.123594 1.798400 0.000000 19 C 2.958703 3.975679 2.416091 0.000000 20 C 3.503173 4.590762 3.329009 2.281297 0.000000 21 O 3.492312 4.310640 2.705213 1.220143 3.407467 22 O 4.374205 5.381372 4.196093 3.408856 1.220916 23 O 3.360835 4.398615 2.759958 1.411569 1.409985 21 22 23 21 O 0.000000 22 O 4.438677 0.000000 23 O 2.234867 2.235204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305287 0.682094 -0.683716 2 1 0 2.903073 1.229651 -1.426722 3 6 0 2.296618 -0.714800 -0.677654 4 1 0 2.888468 -1.277691 -1.413656 5 6 0 1.370516 -1.361336 0.139658 6 1 0 1.210643 -2.448305 0.053228 7 6 0 1.388854 1.351748 0.125404 8 1 0 1.248217 2.440622 0.024765 9 6 0 -0.292198 0.701606 -1.095075 10 1 0 0.074184 1.337150 -1.904171 11 6 0 -0.298387 -0.712226 -1.083339 12 1 0 0.037618 -1.358077 -1.899704 13 6 0 0.993063 -0.753691 1.448087 14 1 0 -0.009038 -1.138830 1.780209 15 1 0 1.740597 -1.116113 2.208474 16 6 0 0.987067 0.768827 1.434389 17 1 0 1.708724 1.151784 2.209447 18 1 0 -0.025292 1.154432 1.732554 19 6 0 -1.425645 1.145016 -0.236308 20 6 0 -1.438887 -1.136220 -0.226263 21 8 0 -1.886703 2.226995 0.088494 22 8 0 -1.920451 -2.211550 0.093734 23 8 0 -2.079711 0.009464 0.288332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182590 0.8742689 0.6715195 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 469.9586506376 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) = -0.502616690587E-01 A.U. after 14 cycles Convg = 0.5053D-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 0.000316079 -0.000055135 -0.000302122 2 1 0.000193301 0.000063451 0.000146609 3 6 0.000047200 0.000449330 -0.000123819 4 1 0.000033430 -0.000041383 0.000069436 5 6 -0.000544398 0.000550069 0.000722425 6 1 -0.000384345 -0.000011108 -0.000306530 7 6 0.000427180 0.000301748 -0.000791137 8 1 -0.000593640 -0.000203551 -0.000454419 9 6 -0.000727218 -0.003573148 0.002258927 10 1 -0.000530258 -0.000125503 -0.000138230 11 6 -0.000873991 0.002974736 -0.001208356 12 1 0.001021614 0.000369034 0.000808132 13 6 -0.000339988 -0.000088082 -0.000715345 14 1 -0.000304420 0.000067798 -0.000344446 15 1 -0.000118149 0.000280670 0.000198847 16 6 0.000021781 -0.000966957 0.000386570 17 1 0.000192047 -0.000385877 -0.000000815 18 1 -0.000423623 -0.000203046 0.000380806 19 6 0.001121461 -0.001995046 -0.000344320 20 6 -0.000174920 0.000558848 0.000626622 21 8 -0.000094590 0.000363665 0.000276973 22 8 0.000830307 0.001039671 0.000239421 23 8 0.000905140 0.000629814 -0.001385230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573148 RMS 0.000841493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003648255 RMS 0.000522994 Search for a saddle point. Step number 34 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.08993 0.00163 0.00362 0.00611 0.00793 Eigenvalues --- 0.00965 0.01164 0.01297 0.01540 0.01727 Eigenvalues --- 0.02400 0.02584 0.02667 0.02868 0.03301 Eigenvalues --- 0.03556 0.03659 0.03918 0.04031 0.04813 Eigenvalues --- 0.05190 0.06265 0.06473 0.06775 0.06837 Eigenvalues --- 0.07119 0.08194 0.08778 0.09264 0.09685 Eigenvalues --- 0.10162 0.11481 0.11553 0.12594 0.13989 Eigenvalues --- 0.14236 0.15945 0.19445 0.22833 0.23467 Eigenvalues --- 0.26724 0.28634 0.29813 0.30718 0.31551 Eigenvalues --- 0.32847 0.33863 0.34962 0.35714 0.36217 Eigenvalues --- 0.36865 0.38312 0.39928 0.40642 0.42881 Eigenvalues --- 0.44397 0.46661 0.47775 0.52272 0.61965 Eigenvalues --- 0.68135 0.90556 0.943521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49915 0.44398 0.32327 0.19810 0.18719 D26 D36 D35 D30 R16 1 -0.16255 -0.15375 -0.13327 0.12704 -0.12616 RFO step: Lambda0=1.728592661D-06 Lambda=-2.99041938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01495745 RMS(Int)= 0.00011362 Iteration 2 RMS(Cart)= 0.00012154 RMS(Int)= 0.00003648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 0.00000 0.00000 -0.00030 -0.00030 2.07773 R2 2.63982 -0.00035 0.00000 -0.00008 -0.00006 2.63976 R3 2.63409 -0.00003 0.00000 0.00068 0.00068 2.63477 R4 2.07769 -0.00002 0.00000 0.00002 0.00002 2.07772 R5 2.63457 0.00036 0.00000 0.00004 0.00006 2.63463 R6 2.08259 0.00009 0.00000 0.00014 0.00015 2.08273 R7 4.09783 -0.00021 0.00000 0.00599 0.00596 4.10380 R8 4.60397 -0.00044 0.00000 -0.02646 -0.02638 4.57759 R9 2.81797 -0.00075 0.00000 -0.00250 -0.00245 2.81552 R10 4.84851 -0.00002 0.00000 -0.00917 -0.00919 4.83932 R11 2.08346 -0.00012 0.00000 -0.00075 -0.00073 2.08273 R12 4.11344 0.00012 0.00000 -0.01306 -0.01306 4.10038 R13 2.81225 0.00129 0.00000 0.00299 0.00296 2.81521 R14 4.87355 0.00011 0.00000 -0.04029 -0.04032 4.83323 R15 2.06386 -0.00007 0.00000 0.00072 0.00072 2.06459 R16 2.67187 -0.00365 0.00000 -0.00647 -0.00646 2.66542 R17 5.35804 -0.00037 0.00000 -0.00157 -0.00158 5.35646 R18 5.43498 -0.00004 0.00000 0.02659 0.02658 5.46157 R19 2.81486 -0.00174 0.00000 -0.00161 -0.00162 2.81324 R20 2.06705 -0.00044 0.00000 -0.00217 -0.00221 2.06484 R21 5.37084 -0.00010 0.00000 -0.01553 -0.01556 5.35528 R22 5.49830 0.00041 0.00000 -0.03875 -0.03877 5.45953 R23 2.81251 -0.00035 0.00000 -0.00027 -0.00024 2.81228 R24 2.12360 -0.00054 0.00000 0.00042 0.00042 2.12403 R25 2.12822 -0.00006 0.00000 -0.00003 -0.00003 2.12819 R26 2.87728 -0.00118 0.00000 -0.00073 -0.00074 2.87655 R27 4.65594 -0.00024 0.00000 -0.08295 -0.08295 4.57299 R28 5.22619 -0.00078 0.00000 -0.12665 -0.12666 5.09953 R29 2.12807 0.00000 0.00000 0.00003 0.00003 2.12810 R30 2.12329 0.00037 0.00000 0.00069 0.00071 2.12399 R31 4.56575 -0.00030 0.00000 0.00250 0.00255 4.56830 R32 2.30574 0.00044 0.00000 0.00064 0.00064 2.30637 R33 2.66748 -0.00193 0.00000 -0.00319 -0.00323 2.66425 R34 2.30720 -0.00076 0.00000 -0.00073 -0.00073 2.30647 R35 2.66448 -0.00114 0.00000 -0.00031 -0.00033 2.66416 A1 2.09929 0.00023 0.00000 0.00192 0.00193 2.10122 A2 2.10644 0.00016 0.00000 0.00143 0.00144 2.10788 A3 2.06440 -0.00041 0.00000 -0.00281 -0.00283 2.06157 A4 2.10100 -0.00004 0.00000 0.00019 0.00019 2.10119 A5 2.06054 0.00011 0.00000 0.00087 0.00087 2.06141 A6 2.10901 -0.00008 0.00000 -0.00096 -0.00096 2.10805 A7 2.10341 -0.00017 0.00000 -0.00009 -0.00011 2.10330 A8 2.08697 0.00015 0.00000 0.00250 0.00245 2.08942 A9 2.01972 0.00004 0.00000 0.00212 0.00212 2.02184 A10 2.10058 -0.00015 0.00000 0.00263 0.00266 2.10324 A11 2.09428 -0.00012 0.00000 -0.00491 -0.00498 2.08930 A12 2.01828 0.00031 0.00000 0.00364 0.00367 2.02195 A13 2.20125 -0.00041 0.00000 -0.00203 -0.00205 2.19920 A14 2.10499 -0.00045 0.00000 -0.00310 -0.00312 2.10187 A15 1.86455 0.00089 0.00000 0.00231 0.00235 1.86690 A16 2.19307 0.00003 0.00000 0.00599 0.00579 2.19886 A17 1.86816 -0.00041 0.00000 -0.00067 -0.00076 1.86740 A18 2.09091 0.00051 0.00000 0.01045 0.01027 2.10118 A19 1.92344 0.00019 0.00000 0.00015 0.00017 1.92361 A20 1.86845 0.00016 0.00000 0.00389 0.00392 1.87237 A21 1.98293 0.00007 0.00000 -0.00153 -0.00160 1.98133 A22 1.85674 0.00006 0.00000 -0.00156 -0.00158 1.85517 A23 1.91968 -0.00034 0.00000 0.00199 0.00201 1.92170 A24 1.90761 -0.00013 0.00000 -0.00298 -0.00296 1.90465 A25 1.98071 -0.00004 0.00000 0.00036 0.00028 1.98100 A26 1.87461 0.00015 0.00000 -0.00165 -0.00164 1.87297 A27 1.92010 0.00042 0.00000 0.00335 0.00337 1.92347 A28 1.90851 -0.00008 0.00000 -0.00369 -0.00367 1.90484 A29 1.92232 -0.00049 0.00000 -0.00095 -0.00093 1.92139 A30 1.85255 0.00006 0.00000 0.00266 0.00266 1.85521 A31 2.35318 0.00011 0.00000 0.00010 0.00012 2.35330 A32 1.90434 -0.00007 0.00000 -0.00090 -0.00093 1.90341 A33 2.02566 -0.00004 0.00000 0.00081 0.00082 2.02648 A34 2.35194 0.00016 0.00000 0.00137 0.00133 2.35327 A35 1.90389 -0.00009 0.00000 -0.00035 -0.00035 1.90354 A36 2.02722 -0.00007 0.00000 -0.00082 -0.00086 2.02636 A37 1.88328 -0.00031 0.00000 0.00013 0.00008 1.88337 D1 0.00223 -0.00009 0.00000 -0.00270 -0.00270 -0.00048 D2 -2.97061 0.00000 0.00000 -0.00327 -0.00330 -2.97390 D3 2.97213 -0.00020 0.00000 0.00096 0.00097 2.97310 D4 -0.00070 -0.00011 0.00000 0.00038 0.00037 -0.00033 D5 0.00662 0.00026 0.00000 0.01889 0.01887 0.02550 D6 -2.72468 0.00006 0.00000 0.01428 0.01426 -2.71041 D7 -2.96255 0.00036 0.00000 0.01517 0.01514 -2.94741 D8 0.58934 0.00017 0.00000 0.01057 0.01053 0.59987 D9 2.96190 -0.00031 0.00000 -0.01371 -0.01368 2.94821 D10 -0.59807 -0.00026 0.00000 -0.00086 -0.00085 -0.59892 D11 -0.01013 -0.00023 0.00000 -0.01440 -0.01440 -0.02452 D12 2.71309 -0.00018 0.00000 -0.00156 -0.00156 2.71153 D13 2.74897 -0.00006 0.00000 -0.01105 -0.01106 2.73791 D14 -1.52193 0.00019 0.00000 -0.01068 -0.01067 -1.53260 D15 0.58566 0.00018 0.00000 -0.01267 -0.01266 0.57299 D16 -0.79162 -0.00006 0.00000 0.00068 0.00067 -0.79095 D17 1.22067 0.00019 0.00000 0.00105 0.00106 1.22173 D18 -2.95493 0.00018 0.00000 -0.00094 -0.00093 -2.95586 D19 -0.55048 -0.00034 0.00000 -0.02366 -0.02365 -0.57413 D20 1.56113 -0.00035 0.00000 -0.02922 -0.02922 1.53191 D21 -2.71306 0.00002 0.00000 -0.02524 -0.02523 -2.73829 D22 2.98284 -0.00042 0.00000 -0.02795 -0.02795 2.95490 D23 -1.18873 -0.00044 0.00000 -0.03351 -0.03351 -1.22224 D24 0.82027 -0.00007 0.00000 -0.02954 -0.02952 0.79074 D25 -0.03370 0.00047 0.00000 0.03448 0.03451 0.00081 D26 -2.63884 0.00007 0.00000 0.00210 0.00208 -2.63676 D27 2.61150 0.00045 0.00000 0.02805 0.02809 2.63959 D28 0.00636 0.00005 0.00000 -0.00433 -0.00433 0.00203 D29 -0.44494 -0.00010 0.00000 -0.01362 -0.01361 -0.45855 D30 2.69144 -0.00014 0.00000 -0.01085 -0.01085 2.68059 D31 -3.12315 -0.00006 0.00000 -0.00786 -0.00787 -3.13102 D32 0.01323 -0.00010 0.00000 -0.00510 -0.00511 0.00812 D33 3.09876 0.00010 0.00000 0.02686 0.02689 3.12566 D34 -0.02400 0.00002 0.00000 0.01245 0.01245 -0.01155 D35 0.45620 -0.00012 0.00000 -0.00191 -0.00197 0.45423 D36 -2.66656 -0.00019 0.00000 -0.01632 -0.01641 -2.68298 D37 -0.02249 0.00004 0.00000 0.02314 0.02312 0.00063 D38 -2.11493 -0.00008 0.00000 0.02759 0.02759 -2.08734 D39 2.13888 0.00018 0.00000 0.02707 0.02704 2.16591 D40 -2.18784 -0.00001 0.00000 0.02252 0.02251 -2.16533 D41 2.00290 -0.00012 0.00000 0.02698 0.02698 2.02988 D42 -0.02648 0.00013 0.00000 0.02646 0.02643 -0.00004 D43 2.06293 0.00019 0.00000 0.02500 0.02499 2.08792 D44 -0.02951 0.00008 0.00000 0.02945 0.02946 -0.00005 D45 -2.05889 0.00033 0.00000 0.02893 0.02891 -2.02998 D46 -0.02827 0.00012 0.00000 0.01290 0.01292 -0.01535 D47 3.10921 0.00009 0.00000 0.01509 0.01510 3.12431 D48 0.03224 -0.00009 0.00000 -0.01561 -0.01562 0.01662 D49 -3.09446 -0.00016 0.00000 -0.02703 -0.02705 -3.12151 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.054894 0.001800 NO RMS Displacement 0.014978 0.001200 NO Predicted change in Energy=-1.555220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907364 0.647549 -0.313405 2 1 0 1.377061 1.197629 -1.141457 3 6 0 0.939541 -0.748679 -0.284340 4 1 0 1.434479 -1.310495 -1.089484 5 6 0 0.161180 -1.403991 0.668801 6 1 0 0.011682 -2.494631 0.615332 7 6 0 0.098447 1.305618 0.612103 8 1 0 -0.101505 2.384901 0.512789 9 6 0 -1.726372 0.594956 -0.322318 10 1 0 -1.517164 1.222836 -1.191586 11 6 0 -1.695564 -0.814839 -0.291095 12 1 0 -1.457533 -1.470602 -1.132070 13 6 0 -0.040727 -0.785728 2.009252 14 1 0 -0.978922 -1.183816 2.483238 15 1 0 0.811398 -1.121810 2.664415 16 6 0 -0.075478 0.735747 1.977511 17 1 0 0.759663 1.137572 2.617250 18 1 0 -1.031418 1.109682 2.435395 19 6 0 -2.714749 1.030659 0.702141 20 6 0 -2.666562 -1.248174 0.750107 21 8 0 -3.137166 2.109345 1.086291 22 8 0 -3.045671 -2.326686 1.177639 23 8 0 -3.251997 -0.107801 1.336951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396902 2.171219 0.000000 4 H 2.171195 2.509320 1.099481 0.000000 5 C 2.393812 3.394677 1.394187 2.172924 0.000000 6 H 3.396776 4.310841 2.172251 2.516530 1.102136 7 C 1.394261 2.172898 2.393989 3.394764 2.710928 8 H 2.172281 2.516406 3.396839 4.310740 3.801190 9 C 2.634276 3.265808 2.985614 3.769651 2.922493 10 H 2.642062 2.894769 3.278013 3.891065 3.630165 11 C 2.985685 3.770169 2.635945 3.268068 2.171636 12 H 3.278645 3.892875 2.643064 2.896753 2.422355 13 C 2.889272 3.983817 2.494566 3.471855 1.489907 14 H 3.838383 4.935620 3.395486 4.313339 2.154180 15 H 3.465148 4.492709 2.975030 3.809933 2.117754 16 C 2.494405 3.471480 2.889594 3.984161 2.519367 17 H 2.975008 3.809549 3.465475 4.493137 3.257941 18 H 3.395341 4.313047 3.838638 4.935856 3.295709 19 C 3.781244 4.491063 4.182467 5.089893 3.768236 20 C 4.183034 5.090271 3.784648 4.495166 2.833199 21 O 4.522634 5.115890 5.163959 6.109766 4.837036 22 O 5.166795 6.112247 4.528731 5.122913 3.375526 23 O 4.538117 5.410622 4.539637 5.412681 3.711645 6 7 8 9 10 6 H 0.000000 7 C 3.801240 0.000000 8 H 4.881921 1.102133 0.000000 9 C 3.666820 2.169827 2.557635 0.000000 10 H 4.407026 2.422879 2.501875 1.092532 0.000000 11 C 2.560859 2.920716 3.664095 1.410478 2.234911 12 H 2.502127 3.629134 4.405596 2.234839 2.694755 13 C 2.205925 2.518953 3.506563 3.191224 4.057037 14 H 2.487691 3.295323 4.169925 3.404976 4.425608 15 H 2.592860 3.257712 4.214251 4.278801 5.078218 16 C 3.506917 1.489746 2.205856 2.834518 3.515521 17 H 4.214267 2.118032 2.593491 3.887913 4.438292 18 H 4.170343 2.153922 2.487435 2.890136 3.661112 19 C 4.457424 2.828036 2.949385 1.488705 2.248853 20 C 2.957163 3.766454 4.453658 2.330490 3.346218 21 O 5.597646 3.367496 3.101625 2.503576 2.932410 22 O 3.113167 4.837245 5.595462 3.539268 4.533063 23 O 4.107224 3.707915 4.101024 2.361054 3.342714 11 12 13 14 15 11 C 0.000000 12 H 1.092667 0.000000 13 C 2.833890 3.513444 0.000000 14 H 2.889056 3.658109 1.123987 0.000000 15 H 3.887690 4.436553 1.126191 1.800531 0.000000 16 C 3.189917 4.055558 1.522203 2.180984 2.170001 17 H 4.277678 5.077000 2.170108 2.903357 2.260466 18 H 3.402738 4.423375 2.180745 2.294598 2.903098 19 C 2.330476 3.346823 3.486860 3.330060 4.573549 20 C 1.488193 2.248069 2.948612 2.419921 3.971996 21 O 3.539246 4.534128 4.338345 4.177845 5.340599 22 O 2.503128 2.930839 3.477904 2.698554 4.305718 23 O 2.360704 3.342662 3.350198 2.763811 4.393353 16 17 18 19 20 16 C 0.000000 17 H 1.126140 0.000000 18 H 1.123968 1.800506 0.000000 19 C 2.946064 3.968705 2.417441 0.000000 20 C 3.486571 4.573514 3.327669 2.279846 0.000000 21 O 3.472028 4.298076 2.693247 1.220480 3.406966 22 O 4.340546 5.343607 4.177056 3.406959 1.220531 23 O 3.348456 4.391302 2.760401 1.409861 1.409812 21 22 23 21 O 0.000000 22 O 4.437914 0.000000 23 O 2.234222 2.234145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306191 0.697800 -0.665010 2 1 0 2.913861 1.254167 -1.393067 3 6 0 2.307150 -0.699101 -0.664481 4 1 0 2.915242 -1.255153 -1.392415 5 6 0 1.372734 -1.356338 0.134683 6 1 0 1.213505 -2.442045 0.031770 7 6 0 1.370637 1.354588 0.133321 8 1 0 1.209587 2.439874 0.028850 9 6 0 -0.291923 0.704138 -1.099949 10 1 0 0.066857 1.344923 -1.908836 11 6 0 -0.292918 -0.706338 -1.097836 12 1 0 0.065739 -1.349829 -1.904809 13 6 0 0.968210 -0.761397 1.439377 14 1 0 -0.041580 -1.148121 1.746158 15 1 0 1.696684 -1.129783 2.215215 16 6 0 0.967485 0.760806 1.438785 17 1 0 1.695485 1.130682 2.214283 18 1 0 -0.042784 1.146477 1.745249 19 6 0 -1.424705 1.140631 -0.238253 20 6 0 -1.427499 -1.139214 -0.237567 21 8 0 -1.883478 2.220347 0.098364 22 8 0 -1.890865 -2.217561 0.097329 23 8 0 -2.078753 0.001632 0.274204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199734 0.8800946 0.6749224 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 470.4919197270 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) = -0.504173858641E-01 A.U. after 14 cycles Convg = 0.7821D-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 0.000096212 -0.000051029 -0.000009167 2 1 -0.000028311 -0.000003937 -0.000019157 3 6 0.000023808 0.000068008 0.000034740 4 1 -0.000012953 -0.000003505 -0.000001852 5 6 -0.000116649 0.000100666 0.000166698 6 1 0.000030028 -0.000062300 -0.000022844 7 6 -0.000005765 0.000024175 0.000001200 8 1 0.000092200 0.000116635 0.000013604 9 6 -0.000293311 -0.000586115 0.000418607 10 1 -0.000033403 -0.000011531 -0.000004151 11 6 -0.000152732 0.000506809 -0.000178301 12 1 -0.000045292 0.000062569 0.000029428 13 6 0.000085627 -0.000029698 -0.000118923 14 1 -0.000036352 0.000130659 -0.000013112 15 1 -0.000024265 -0.000007428 0.000043513 16 6 -0.000040855 -0.000129156 -0.000079228 17 1 -0.000002967 0.000016035 0.000018926 18 1 -0.000029609 -0.000103962 0.000052161 19 6 0.000163646 -0.000357963 -0.000173302 20 6 0.000068387 0.000164280 0.000032013 21 8 -0.000037242 0.000020428 0.000008448 22 8 0.000040374 0.000045446 0.000050524 23 8 0.000259425 0.000090915 -0.000249827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586115 RMS 0.000146019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559050 RMS 0.000089691 Search for a saddle point. Step number 35 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.08878 0.00159 0.00365 0.00636 0.00808 Eigenvalues --- 0.00928 0.01199 0.01315 0.01545 0.01731 Eigenvalues --- 0.02398 0.02541 0.02641 0.02867 0.03294 Eigenvalues --- 0.03558 0.03664 0.03911 0.04024 0.04780 Eigenvalues --- 0.05177 0.06262 0.06475 0.06781 0.06846 Eigenvalues --- 0.07116 0.08169 0.08802 0.09318 0.09706 Eigenvalues --- 0.10179 0.11481 0.11559 0.12596 0.14008 Eigenvalues --- 0.14249 0.15947 0.19483 0.22864 0.23465 Eigenvalues --- 0.26736 0.28657 0.29842 0.30750 0.31576 Eigenvalues --- 0.32864 0.33950 0.34965 0.35727 0.36217 Eigenvalues --- 0.36902 0.38361 0.39918 0.40643 0.42959 Eigenvalues --- 0.44425 0.46651 0.47955 0.52593 0.61963 Eigenvalues --- 0.68144 0.90669 0.943561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49493 0.44890 0.31527 0.20419 0.18778 D26 D36 D35 D30 D6 1 -0.16026 -0.15526 -0.13194 0.12475 -0.12448 RFO step: Lambda0=5.141135171D-08 Lambda=-5.98426121D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193901 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R2 2.63976 -0.00005 0.00000 -0.00020 -0.00020 2.63957 R3 2.63477 0.00004 0.00000 0.00013 0.00013 2.63490 R4 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R5 2.63463 0.00001 0.00000 0.00037 0.00037 2.63500 R6 2.08273 0.00004 0.00000 0.00035 0.00035 2.08308 R7 4.10380 -0.00008 0.00000 -0.00277 -0.00277 4.10103 R8 4.57759 0.00006 0.00000 0.00284 0.00284 4.58043 R9 2.81552 -0.00015 0.00000 -0.00032 -0.00032 2.81520 R10 4.83932 0.00003 0.00000 -0.00136 -0.00136 4.83796 R11 2.08273 0.00003 0.00000 0.00023 0.00023 2.08296 R12 4.10038 0.00008 0.00000 0.00220 0.00220 4.10258 R13 2.81521 0.00007 0.00000 0.00020 0.00020 2.81541 R14 4.83323 0.00013 0.00000 0.00532 0.00532 4.83855 R15 2.06459 -0.00001 0.00000 0.00017 0.00017 2.06475 R16 2.66542 -0.00056 0.00000 -0.00131 -0.00131 2.66411 R17 5.35646 -0.00007 0.00000 -0.00079 -0.00079 5.35567 R18 5.46157 -0.00005 0.00000 -0.00298 -0.00298 5.45858 R19 2.81324 -0.00040 0.00000 -0.00138 -0.00138 2.81186 R20 2.06484 -0.00010 0.00000 -0.00035 -0.00035 2.06449 R21 5.35528 0.00002 0.00000 0.00017 0.00017 5.35544 R22 5.45953 0.00017 0.00000 0.00240 0.00241 5.46193 R23 2.81228 -0.00017 0.00000 -0.00011 -0.00011 2.81216 R24 2.12403 -0.00012 0.00000 -0.00007 -0.00007 2.12395 R25 2.12819 0.00001 0.00000 0.00000 0.00000 2.12820 R26 2.87655 -0.00019 0.00000 -0.00051 -0.00051 2.87603 R27 4.57299 -0.00012 0.00000 -0.00415 -0.00415 4.56884 R28 5.09953 -0.00004 0.00000 -0.01051 -0.01051 5.08901 R29 2.12810 0.00001 0.00000 0.00002 0.00002 2.12811 R30 2.12399 0.00002 0.00000 0.00023 0.00023 2.12422 R31 4.56830 0.00000 0.00000 -0.00315 -0.00315 4.56515 R32 2.30637 0.00003 0.00000 0.00017 0.00017 2.30654 R33 2.66425 -0.00033 0.00000 -0.00076 -0.00076 2.66349 R34 2.30647 -0.00002 0.00000 0.00014 0.00014 2.30661 R35 2.66416 -0.00025 0.00000 -0.00047 -0.00047 2.66369 A1 2.10122 0.00002 0.00000 -0.00001 -0.00001 2.10120 A2 2.10788 0.00002 0.00000 -0.00017 -0.00017 2.10771 A3 2.06157 -0.00004 0.00000 0.00010 0.00010 2.06167 A4 2.10119 0.00000 0.00000 0.00010 0.00010 2.10128 A5 2.06141 0.00001 0.00000 0.00009 0.00009 2.06150 A6 2.10805 -0.00001 0.00000 -0.00020 -0.00020 2.10785 A7 2.10330 -0.00002 0.00000 -0.00045 -0.00045 2.10285 A8 2.08942 -0.00002 0.00000 -0.00080 -0.00080 2.08862 A9 2.02184 0.00004 0.00000 0.00050 0.00050 2.02234 A10 2.10324 -0.00001 0.00000 -0.00058 -0.00058 2.10266 A11 2.08930 -0.00004 0.00000 -0.00015 -0.00015 2.08915 A12 2.02195 0.00005 0.00000 0.00051 0.00051 2.02246 A13 2.19920 -0.00005 0.00000 -0.00028 -0.00028 2.19892 A14 2.10187 -0.00005 0.00000 -0.00022 -0.00022 2.10165 A15 1.86690 0.00009 0.00000 0.00059 0.00058 1.86749 A16 2.19886 0.00000 0.00000 -0.00043 -0.00043 2.19843 A17 1.86740 0.00000 0.00000 -0.00016 -0.00016 1.86724 A18 2.10118 0.00001 0.00000 0.00018 0.00018 2.10136 A19 1.92361 0.00005 0.00000 0.00089 0.00089 1.92450 A20 1.87237 0.00000 0.00000 0.00038 0.00038 1.87275 A21 1.98133 0.00006 0.00000 0.00037 0.00037 1.98171 A22 1.85517 0.00003 0.00000 -0.00018 -0.00018 1.85499 A23 1.92170 -0.00014 0.00000 -0.00192 -0.00192 1.91978 A24 1.90465 0.00001 0.00000 0.00049 0.00049 1.90513 A25 1.98100 -0.00001 0.00000 0.00003 0.00003 1.98102 A26 1.87297 0.00000 0.00000 0.00013 0.00013 1.87309 A27 1.92347 0.00010 0.00000 0.00069 0.00069 1.92416 A28 1.90484 0.00003 0.00000 0.00072 0.00072 1.90556 A29 1.92139 -0.00011 0.00000 -0.00132 -0.00132 1.92007 A30 1.85521 -0.00001 0.00000 -0.00021 -0.00021 1.85500 A31 2.35330 0.00002 0.00000 0.00034 0.00035 2.35364 A32 1.90341 -0.00001 0.00000 -0.00024 -0.00024 1.90317 A33 2.02648 -0.00002 0.00000 -0.00011 -0.00011 2.02637 A34 2.35327 0.00007 0.00000 0.00072 0.00072 2.35399 A35 1.90354 -0.00008 0.00000 -0.00040 -0.00040 1.90314 A36 2.02636 0.00001 0.00000 -0.00032 -0.00032 2.02605 A37 1.88337 -0.00001 0.00000 0.00024 0.00024 1.88361 D1 -0.00048 0.00000 0.00000 0.00044 0.00044 -0.00004 D2 -2.97390 0.00003 0.00000 0.00058 0.00058 -2.97332 D3 2.97310 -0.00004 0.00000 -0.00013 -0.00013 2.97297 D4 -0.00033 -0.00001 0.00000 0.00002 0.00002 -0.00032 D5 0.02550 -0.00001 0.00000 -0.00131 -0.00131 0.02418 D6 -2.71041 -0.00002 0.00000 -0.00081 -0.00081 -2.71122 D7 -2.94741 0.00002 0.00000 -0.00076 -0.00076 -2.94817 D8 0.59987 0.00002 0.00000 -0.00025 -0.00025 0.59962 D9 2.94821 -0.00004 0.00000 0.00123 0.00123 2.94945 D10 -0.59892 -0.00004 0.00000 -0.00076 -0.00076 -0.59968 D11 -0.02452 -0.00001 0.00000 0.00135 0.00135 -0.02318 D12 2.71153 -0.00001 0.00000 -0.00064 -0.00064 2.71089 D13 2.73791 -0.00006 0.00000 0.00028 0.00028 2.73819 D14 -1.53260 0.00000 0.00000 0.00074 0.00074 -1.53186 D15 0.57299 0.00005 0.00000 0.00185 0.00185 0.57484 D16 -0.79095 -0.00007 0.00000 -0.00182 -0.00182 -0.79276 D17 1.22173 -0.00001 0.00000 -0.00136 -0.00136 1.22037 D18 -2.95586 0.00003 0.00000 -0.00025 -0.00025 -2.95612 D19 -0.57413 -0.00003 0.00000 0.00132 0.00132 -0.57281 D20 1.53191 -0.00001 0.00000 0.00232 0.00232 1.53423 D21 -2.73829 0.00004 0.00000 0.00250 0.00250 -2.73579 D22 2.95490 -0.00002 0.00000 0.00204 0.00204 2.95694 D23 -1.22224 0.00000 0.00000 0.00305 0.00305 -1.21920 D24 0.79074 0.00005 0.00000 0.00322 0.00322 0.79397 D25 0.00081 0.00003 0.00000 -0.00308 -0.00308 -0.00227 D26 -2.63676 0.00000 0.00000 -0.00233 -0.00233 -2.63909 D27 2.63959 0.00000 0.00000 -0.00293 -0.00293 2.63666 D28 0.00203 -0.00002 0.00000 -0.00218 -0.00218 -0.00015 D29 -0.45855 0.00000 0.00000 0.00137 0.00137 -0.45717 D30 2.68059 0.00000 0.00000 0.00114 0.00114 2.68173 D31 -3.13102 0.00002 0.00000 0.00127 0.00127 -3.12975 D32 0.00812 0.00003 0.00000 0.00104 0.00104 0.00915 D33 3.12566 0.00003 0.00000 0.00458 0.00458 3.13023 D34 -0.01155 0.00001 0.00000 0.00265 0.00265 -0.00890 D35 0.45423 0.00001 0.00000 0.00548 0.00548 0.45971 D36 -2.68298 -0.00001 0.00000 0.00355 0.00355 -2.67942 D37 0.00063 -0.00001 0.00000 -0.00205 -0.00205 -0.00142 D38 -2.08734 -0.00002 0.00000 -0.00272 -0.00272 -2.09007 D39 2.16591 0.00003 0.00000 -0.00214 -0.00214 2.16378 D40 -2.16533 0.00000 0.00000 -0.00201 -0.00201 -2.16734 D41 2.02988 -0.00002 0.00000 -0.00269 -0.00269 2.02720 D42 -0.00004 0.00003 0.00000 -0.00210 -0.00210 -0.00214 D43 2.08792 0.00003 0.00000 -0.00098 -0.00098 2.08694 D44 -0.00005 0.00002 0.00000 -0.00166 -0.00166 -0.00171 D45 -2.02998 0.00007 0.00000 -0.00108 -0.00108 -2.03105 D46 -0.01535 -0.00002 0.00000 0.00062 0.00062 -0.01472 D47 3.12431 -0.00002 0.00000 0.00044 0.00044 3.12475 D48 0.01662 0.00000 0.00000 -0.00199 -0.00199 0.01463 D49 -3.12151 -0.00001 0.00000 -0.00352 -0.00352 -3.12503 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011366 0.001800 NO RMS Displacement 0.001940 0.001200 NO Predicted change in Energy=-2.966192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908077 0.647090 -0.313094 2 1 0 1.378345 1.196795 -1.141084 3 6 0 0.938698 -0.749075 -0.284294 4 1 0 1.433293 -1.311371 -1.089316 5 6 0 0.159047 -1.403917 0.668405 6 1 0 0.009642 -2.494750 0.614816 7 6 0 0.099422 1.306023 0.612129 8 1 0 -0.098297 2.385831 0.512718 9 6 0 -1.726712 0.594958 -0.322124 10 1 0 -1.517489 1.223601 -1.190945 11 6 0 -1.695356 -0.814164 -0.292332 12 1 0 -1.459478 -1.468568 -1.134730 13 6 0 -0.041413 -0.785408 2.008772 14 1 0 -0.979883 -1.181425 2.483856 15 1 0 0.810502 -1.122220 2.663835 16 6 0 -0.075999 0.735806 1.977315 17 1 0 0.757840 1.138187 2.618416 18 1 0 -1.032960 1.108368 2.434483 19 6 0 -2.714704 1.029851 0.701988 20 6 0 -2.664029 -1.248591 0.750493 21 8 0 -3.138239 2.108150 1.086277 22 8 0 -3.039657 -2.327137 1.181214 23 8 0 -3.250666 -0.108795 1.336659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099498 0.000000 3 C 1.396798 2.171127 0.000000 4 H 2.171162 2.509302 1.099483 0.000000 5 C 2.393954 3.394797 1.394384 2.172982 0.000000 6 H 3.396964 4.310921 2.172309 2.516195 1.102320 7 C 1.394329 2.172862 2.394031 3.394831 2.711180 8 H 2.172090 2.515818 3.396796 4.310636 3.801665 9 C 2.635320 3.267152 2.985341 3.769390 2.921085 10 H 2.643173 2.896388 3.278158 3.891468 3.629299 11 C 2.985559 3.769878 2.634871 3.266626 2.170170 12 H 3.279698 3.893256 2.644269 2.897395 2.423860 13 C 2.888709 3.983269 2.494010 3.471245 1.489739 14 H 3.838071 4.935318 3.395663 4.313683 2.154652 15 H 3.464403 4.491958 2.974413 3.809172 2.117898 16 C 2.494444 3.471605 2.889525 3.984109 2.519307 17 H 2.976155 3.810814 3.467015 4.494869 3.259355 18 H 3.395524 4.313570 3.837874 4.935048 3.294160 19 C 3.781725 4.491975 4.181468 5.088808 3.766006 20 C 4.181479 5.089083 3.781526 4.491869 2.828537 21 O 4.523893 5.117737 5.163682 6.109438 4.835424 22 O 5.163680 6.109821 4.523859 5.118043 3.368533 23 O 4.537421 5.410316 4.537424 5.410269 3.708106 6 7 8 9 10 6 H 0.000000 7 C 3.801834 0.000000 8 H 4.882842 1.102253 0.000000 9 C 3.665934 2.170991 2.560453 0.000000 10 H 4.406704 2.423277 2.503468 1.092619 0.000000 11 C 2.560138 2.921381 3.665879 1.409786 2.234195 12 H 2.504451 3.630432 4.407186 2.233805 2.693381 13 C 2.206257 2.518834 3.506874 3.190410 4.056243 14 H 2.489435 3.294792 4.169880 3.403941 4.424628 15 H 2.593009 3.257529 4.214219 4.278096 5.077573 16 C 3.507168 1.489850 2.206383 2.834097 3.514785 17 H 4.215738 2.118223 2.592981 3.887785 4.437979 18 H 4.169013 2.154606 2.489716 2.888557 3.659477 19 C 4.455611 2.829072 2.952980 1.487974 2.248124 20 C 2.952936 3.765880 4.455170 2.329752 3.345963 21 O 5.596259 3.369076 3.106013 2.503148 2.931722 22 O 3.105981 4.835031 5.595583 3.538713 4.533417 23 O 4.104076 3.708064 4.103592 2.359929 3.341851 11 12 13 14 15 11 C 0.000000 12 H 1.092482 0.000000 13 C 2.833978 3.515568 0.000000 14 H 2.890329 3.661506 1.123948 0.000000 15 H 3.887563 4.438678 1.126193 1.800382 0.000000 16 C 3.189988 4.056859 1.521932 2.179303 2.170127 17 H 4.278119 5.079151 2.170412 2.901446 2.261477 18 H 3.401532 4.422872 2.179629 2.290941 2.902840 19 C 2.329835 3.345328 3.485589 3.327822 4.572453 20 C 1.488132 2.247977 2.945491 2.417727 3.968528 21 O 3.538699 4.532551 4.337511 4.175289 5.340088 22 O 2.503511 2.932184 3.471490 2.692991 4.298106 23 O 2.360116 3.341422 3.347961 2.760987 4.391071 16 17 18 19 20 16 C 0.000000 17 H 1.126148 0.000000 18 H 1.124090 1.800469 0.000000 19 C 2.945452 3.967745 2.415774 0.000000 20 C 3.484368 4.571109 3.324374 2.279521 0.000000 21 O 3.471972 4.297407 2.692475 1.220569 3.406661 22 O 4.335742 5.338071 4.171356 3.406555 1.220606 23 O 3.346984 4.389304 2.757702 1.409460 1.409563 21 22 23 21 O 0.000000 22 O 4.437398 0.000000 23 O 2.233871 2.233770 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306384 -0.699241 -0.663144 2 1 0 -2.914680 -1.256077 -1.390334 3 6 0 -2.306568 0.697556 -0.664176 4 1 0 -2.914946 1.253224 -1.392168 5 6 0 -1.370896 1.355366 0.133390 6 1 0 -1.212383 2.441269 0.029474 7 6 0 -1.370411 -1.355813 0.134991 8 1 0 -1.211084 -2.441572 0.031532 9 6 0 0.292525 -0.705059 -1.099661 10 1 0 -0.066288 -1.347388 -1.907425 11 6 0 0.292013 0.704727 -1.099915 12 1 0 -0.065513 1.345992 -1.908909 13 6 0 -0.966856 0.761396 1.438485 14 1 0 0.043302 1.146816 1.745556 15 1 0 -1.694925 1.130715 2.214262 16 6 0 -0.965461 -0.760535 1.439335 17 1 0 -1.691386 -1.130758 2.216624 18 1 0 0.046076 -1.144123 1.744675 19 6 0 1.425544 -1.139512 -0.238508 20 6 0 1.424793 1.140009 -0.238592 21 8 0 1.886172 -2.218375 0.098635 22 8 0 1.884857 2.219023 0.098970 23 8 0 2.077977 0.000419 0.272830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201310 0.8808507 0.6754284 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 470.5628386314 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) = -0.504192394093E-01 A.U. after 19 cycles Convg = 0.4048D-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 -0.000021594 0.000031145 0.000003234 2 1 -0.000003958 -0.000003813 -0.000003141 3 6 -0.000007760 -0.000035816 0.000026846 4 1 -0.000003809 0.000001450 -0.000003980 5 6 0.000077365 0.000011695 -0.000036733 6 1 -0.000008076 0.000060458 0.000012287 7 6 0.000058615 -0.000019193 0.000050989 8 1 0.000004534 -0.000008733 0.000038725 9 6 0.000117198 0.000299683 -0.000179086 10 1 -0.000017975 -0.000013467 0.000009629 11 6 -0.000051793 -0.000243570 -0.000072271 12 1 0.000076385 -0.000081478 -0.000037527 13 6 0.000016528 -0.000093084 0.000104254 14 1 -0.000048046 -0.000068525 -0.000015951 15 1 0.000001249 -0.000001810 0.000003040 16 6 -0.000045202 0.000134231 -0.000133968 17 1 0.000005981 -0.000019821 -0.000006103 18 1 0.000040988 0.000018931 -0.000013279 19 6 -0.000059395 0.000205726 0.000053827 20 6 -0.000086077 -0.000218429 0.000140691 21 8 -0.000002620 -0.000026086 -0.000023930 22 8 0.000055842 0.000109364 -0.000101844 23 8 -0.000098380 -0.000038856 0.000184289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299683 RMS 0.000085427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317656 RMS 0.000051508 Search for a saddle point. Step number 36 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.08753 -0.00035 0.00198 0.00638 0.00828 Eigenvalues --- 0.00945 0.01217 0.01292 0.01591 0.01728 Eigenvalues --- 0.02402 0.02458 0.02607 0.02874 0.03298 Eigenvalues --- 0.03548 0.03651 0.03904 0.04026 0.04650 Eigenvalues --- 0.05171 0.06277 0.06495 0.06796 0.06867 Eigenvalues --- 0.07112 0.08191 0.08928 0.09419 0.09742 Eigenvalues --- 0.10177 0.11481 0.11564 0.12608 0.14017 Eigenvalues --- 0.14353 0.15949 0.19549 0.22909 0.23479 Eigenvalues --- 0.26762 0.28661 0.29929 0.30782 0.31612 Eigenvalues --- 0.32935 0.34031 0.34971 0.35737 0.36218 Eigenvalues --- 0.36964 0.38388 0.39930 0.40645 0.43027 Eigenvalues --- 0.44445 0.46656 0.48357 0.53222 0.61967 Eigenvalues --- 0.68151 0.90758 0.943611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49423 0.45000 0.31633 0.20834 0.18389 D26 D36 D6 D30 R16 1 -0.16171 -0.15046 -0.12550 0.12447 -0.12285 RFO step: Lambda0=1.885662990D-08 Lambda=-3.50882842D-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)= 0.03222196 RMS(Int)= 0.00151567 Iteration 2 RMS(Cart)= 0.00209237 RMS(Int)= 0.00015889 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00015887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00000 0.00000 -0.00003 -0.00003 2.07772 R2 2.63957 0.00001 0.00000 -0.00085 -0.00079 2.63878 R3 2.63490 -0.00003 0.00000 -0.00064 -0.00058 2.63432 R4 2.07772 0.00000 0.00000 -0.00003 -0.00003 2.07769 R5 2.63500 -0.00003 0.00000 0.00095 0.00096 2.63596 R6 2.08308 -0.00004 0.00000 -0.00159 -0.00152 2.08156 R7 4.10103 0.00005 0.00000 -0.02002 -0.02037 4.08066 R8 4.58043 0.00001 0.00000 -0.00965 -0.00913 4.57130 R9 2.81520 0.00002 0.00000 -0.00120 -0.00103 2.81417 R10 4.83796 -0.00004 0.00000 -0.02024 -0.02037 4.81759 R11 2.08296 -0.00001 0.00000 0.00029 0.00023 2.08318 R12 4.10258 0.00004 0.00000 0.01783 0.01790 4.12048 R13 2.81541 -0.00009 0.00000 -0.00278 -0.00275 2.81266 R14 4.83855 0.00000 0.00000 0.03924 0.03934 4.87790 R15 2.06475 -0.00002 0.00000 -0.00164 -0.00164 2.06311 R16 2.66411 0.00032 0.00000 0.00890 0.00889 2.67300 R17 5.35567 0.00002 0.00000 0.00156 0.00133 5.35699 R18 5.45858 -0.00002 0.00000 -0.03278 -0.03305 5.42553 R19 2.81186 0.00019 0.00000 0.00219 0.00224 2.81410 R20 2.06449 0.00009 0.00000 0.00395 0.00371 2.06820 R21 5.35544 0.00003 0.00000 -0.01849 -0.01874 5.33670 R22 5.46193 -0.00003 0.00000 -0.00899 -0.00906 5.45287 R23 2.81216 0.00013 0.00000 0.00622 0.00636 2.81852 R24 2.12395 0.00005 0.00000 0.00236 0.00226 2.12621 R25 2.12820 0.00000 0.00000 -0.00076 -0.00076 2.12744 R26 2.87603 0.00011 0.00000 0.00482 0.00470 2.88074 R27 4.56884 0.00002 0.00000 -0.06066 -0.05979 4.50906 R28 5.08901 -0.00004 0.00000 -0.21459 -0.21519 4.87382 R29 2.12811 -0.00001 0.00000 -0.00029 -0.00029 2.12782 R30 2.12422 -0.00002 0.00000 -0.00046 -0.00035 2.12387 R31 4.56515 0.00001 0.00000 -0.03924 -0.03908 4.52608 R32 2.30654 -0.00003 0.00000 -0.00093 -0.00093 2.30561 R33 2.66349 0.00020 0.00000 0.00621 0.00630 2.66979 R34 2.30661 -0.00013 0.00000 -0.00283 -0.00260 2.30401 R35 2.66369 0.00014 0.00000 0.00045 0.00047 2.66416 A1 2.10120 0.00000 0.00000 0.00043 0.00043 2.10164 A2 2.10771 0.00000 0.00000 0.00009 0.00011 2.10782 A3 2.06167 0.00000 0.00000 -0.00040 -0.00043 2.06124 A4 2.10128 0.00000 0.00000 0.00061 0.00065 2.10193 A5 2.06150 0.00001 0.00000 -0.00072 -0.00081 2.06069 A6 2.10785 0.00000 0.00000 -0.00018 -0.00014 2.10770 A7 2.10285 0.00000 0.00000 -0.00127 -0.00118 2.10166 A8 2.08862 0.00004 0.00000 0.00342 0.00325 2.09187 A9 2.02234 -0.00003 0.00000 -0.00510 -0.00506 2.01728 A10 2.10266 0.00002 0.00000 -0.00044 -0.00039 2.10227 A11 2.08915 0.00002 0.00000 0.00641 0.00636 2.09551 A12 2.02246 -0.00004 0.00000 -0.00499 -0.00497 2.01749 A13 2.19892 0.00001 0.00000 -0.00013 -0.00009 2.19883 A14 2.10165 0.00002 0.00000 0.00310 0.00321 2.10486 A15 1.86749 -0.00004 0.00000 0.00093 0.00076 1.86825 A16 2.19843 0.00002 0.00000 -0.00040 -0.00044 2.19799 A17 1.86724 -0.00001 0.00000 -0.00393 -0.00388 1.86336 A18 2.10136 0.00000 0.00000 -0.00057 -0.00060 2.10077 A19 1.92450 0.00000 0.00000 -0.00679 -0.00674 1.91776 A20 1.87275 0.00002 0.00000 0.00432 0.00427 1.87702 A21 1.98171 -0.00008 0.00000 -0.00913 -0.00906 1.97265 A22 1.85499 -0.00002 0.00000 0.00121 0.00132 1.85631 A23 1.91978 0.00006 0.00000 0.00990 0.00972 1.92950 A24 1.90513 0.00001 0.00000 0.00105 0.00105 1.90618 A25 1.98102 0.00004 0.00000 0.00657 0.00618 1.98720 A26 1.87309 -0.00001 0.00000 0.00433 0.00453 1.87762 A27 1.92416 -0.00002 0.00000 -0.00220 -0.00210 1.92206 A28 1.90556 -0.00003 0.00000 -0.00635 -0.00629 1.89927 A29 1.92007 0.00002 0.00000 -0.00185 -0.00172 1.91835 A30 1.85500 0.00000 0.00000 -0.00091 -0.00100 1.85400 A31 2.35364 -0.00001 0.00000 0.00122 0.00121 2.35486 A32 1.90317 0.00002 0.00000 0.00087 0.00088 1.90405 A33 2.02637 -0.00001 0.00000 -0.00208 -0.00209 2.02428 A34 2.35399 -0.00007 0.00000 -0.00941 -0.00939 2.34461 A35 1.90314 0.00003 0.00000 0.00376 0.00350 1.90664 A36 2.02605 0.00004 0.00000 0.00570 0.00571 2.03176 A37 1.88361 0.00000 0.00000 -0.00134 -0.00136 1.88225 D1 -0.00004 -0.00001 0.00000 -0.00185 -0.00182 -0.00186 D2 -2.97332 -0.00001 0.00000 0.00014 0.00021 -2.97311 D3 2.97297 0.00001 0.00000 -0.00106 -0.00106 2.97190 D4 -0.00032 0.00000 0.00000 0.00093 0.00096 0.00065 D5 0.02418 -0.00002 0.00000 -0.01415 -0.01408 0.01010 D6 -2.71122 -0.00001 0.00000 -0.01579 -0.01577 -2.72698 D7 -2.94817 -0.00003 0.00000 -0.01498 -0.01487 -2.96304 D8 0.59962 -0.00002 0.00000 -0.01662 -0.01656 0.58306 D9 2.94945 0.00002 0.00000 0.00296 0.00295 2.95240 D10 -0.59968 0.00001 0.00000 -0.00645 -0.00649 -0.60617 D11 -0.02318 0.00001 0.00000 0.00487 0.00491 -0.01827 D12 2.71089 0.00000 0.00000 -0.00454 -0.00454 2.70635 D13 2.73819 0.00001 0.00000 0.02370 0.02358 2.76177 D14 -1.53186 0.00000 0.00000 0.02401 0.02399 -1.50786 D15 0.57484 -0.00002 0.00000 0.02266 0.02262 0.59746 D16 -0.79276 0.00001 0.00000 0.01547 0.01533 -0.77743 D17 1.22037 0.00000 0.00000 0.01577 0.01575 1.23612 D18 -2.95612 -0.00002 0.00000 0.01442 0.01437 -2.94174 D19 -0.57281 0.00002 0.00000 0.03259 0.03262 -0.54019 D20 1.53423 0.00000 0.00000 0.03170 0.03173 1.56596 D21 -2.73579 -0.00002 0.00000 0.03189 0.03196 -2.70383 D22 2.95694 0.00002 0.00000 0.03015 0.03014 2.98708 D23 -1.21920 -0.00001 0.00000 0.02926 0.02924 -1.18995 D24 0.79397 -0.00002 0.00000 0.02944 0.02948 0.82345 D25 -0.00227 0.00003 0.00000 -0.03872 -0.03862 -0.04089 D26 -2.63909 0.00001 0.00000 -0.02856 -0.02855 -2.66764 D27 2.63666 0.00002 0.00000 -0.02990 -0.02973 2.60694 D28 -0.00015 0.00000 0.00000 -0.01974 -0.01966 -0.01981 D29 -0.45717 0.00001 0.00000 0.01226 0.01230 -0.44487 D30 2.68173 0.00000 0.00000 0.01359 0.01362 2.69535 D31 -3.12975 0.00001 0.00000 0.00510 0.00507 -3.12468 D32 0.00915 0.00000 0.00000 0.00643 0.00639 0.01555 D33 3.13023 -0.00003 0.00000 0.05137 0.05096 -3.10199 D34 -0.00890 -0.00001 0.00000 0.02691 0.02689 0.01799 D35 0.45971 -0.00005 0.00000 0.06071 0.06022 0.51994 D36 -2.67942 -0.00004 0.00000 0.03626 0.03616 -2.64327 D37 -0.00142 0.00000 0.00000 -0.03348 -0.03340 -0.03482 D38 -2.09007 0.00001 0.00000 -0.03879 -0.03873 -2.12880 D39 2.16378 0.00001 0.00000 -0.03298 -0.03296 2.13082 D40 -2.16734 0.00000 0.00000 -0.02549 -0.02534 -2.19268 D41 2.02720 0.00001 0.00000 -0.03081 -0.03068 1.99652 D42 -0.00214 0.00002 0.00000 -0.02500 -0.02490 -0.02705 D43 2.08694 -0.00002 0.00000 -0.03317 -0.03312 2.05382 D44 -0.00171 -0.00001 0.00000 -0.03849 -0.03845 -0.04016 D45 -2.03105 0.00000 0.00000 -0.03268 -0.03268 -2.06373 D46 -0.01472 -0.00001 0.00000 0.01049 0.01052 -0.00421 D47 3.12475 -0.00002 0.00000 0.01154 0.01156 3.13631 D48 0.01463 0.00001 0.00000 -0.02282 -0.02287 -0.00824 D49 -3.12503 0.00003 0.00000 -0.04209 -0.04206 3.11610 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.171359 0.001800 NO RMS Displacement 0.033912 0.001200 NO Predicted change in Energy=-2.047058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906985 0.655748 -0.307967 2 1 0 1.376348 1.214780 -1.130185 3 6 0 0.939432 -0.740179 -0.293231 4 1 0 1.433060 -1.294343 -1.104440 5 6 0 0.159846 -1.404859 0.653429 6 1 0 0.014442 -2.494895 0.590068 7 6 0 0.098232 1.303618 0.624490 8 1 0 -0.089700 2.386875 0.544085 9 6 0 -1.724358 0.595762 -0.340664 10 1 0 -1.504655 1.206683 -1.218404 11 6 0 -1.695050 -0.817250 -0.283077 12 1 0 -1.483163 -1.489940 -1.119979 13 6 0 -0.037201 -0.807223 2.003135 14 1 0 -0.964986 -1.231461 2.477672 15 1 0 0.826160 -1.133147 2.647951 16 6 0 -0.097576 0.715790 1.977797 17 1 0 0.712499 1.122594 2.645741 18 1 0 -1.071328 1.067616 2.415046 19 6 0 -2.714790 1.053434 0.672830 20 6 0 -2.649854 -1.224010 0.788119 21 8 0 -3.141011 2.138704 1.032153 22 8 0 -2.982976 -2.292427 1.271894 23 8 0 -3.250372 -0.072628 1.336995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099482 0.000000 3 C 1.396382 2.171003 0.000000 4 H 2.171169 2.509896 1.099466 0.000000 5 C 2.393449 3.394652 1.394890 2.173336 0.000000 6 H 3.395534 4.309959 2.171370 2.514987 1.101515 7 C 1.394021 2.172638 2.393102 3.394166 2.709333 8 H 2.171676 2.515211 3.396863 4.311356 3.801510 9 C 2.632230 3.258973 2.980396 3.758342 2.922487 10 H 2.635988 2.882365 3.258800 3.859830 3.618629 11 C 2.990139 3.778919 2.635628 3.269148 2.159391 12 H 3.313027 3.936041 2.667324 2.922817 2.419028 13 C 2.893608 3.988021 2.496318 3.472171 1.489195 14 H 3.850405 4.947987 3.397951 4.311160 2.150157 15 H 3.456028 4.482162 2.969479 3.804569 2.120358 16 C 2.497492 3.475773 2.890121 3.985432 2.513438 17 H 2.996692 3.834946 3.486973 4.519364 3.265387 18 H 3.390894 4.310619 3.827015 4.923169 3.276007 19 C 3.773244 4.473735 4.183737 5.086787 3.782475 20 C 4.169652 5.083098 3.779733 4.500768 2.818734 21 O 4.514572 5.092728 5.166684 6.105159 4.857564 22 O 5.130252 6.088857 4.499374 5.113169 3.323794 23 O 4.529907 5.399161 4.545076 5.421045 3.724472 6 7 8 9 10 6 H 0.000000 7 C 3.799593 0.000000 8 H 4.883097 1.102374 0.000000 9 C 3.666311 2.180462 2.581273 0.000000 10 H 4.390889 2.444361 2.549768 1.091752 0.000000 11 C 2.549360 2.921921 3.678010 1.414488 2.237721 12 H 2.485360 3.653485 4.443033 2.239567 2.698505 13 C 2.201740 2.524808 3.511958 3.210647 4.072782 14 H 2.473579 3.315320 4.194907 3.443603 4.460580 15 H 2.597715 3.249939 4.201858 4.292562 5.084900 16 C 3.499548 1.488397 2.201845 2.834799 3.526549 17 H 4.218921 2.120271 2.580482 3.890300 4.455834 18 H 4.147400 2.151664 2.490890 2.871068 3.661840 19 C 4.477297 2.824539 2.947157 1.489157 2.250484 20 C 2.958520 3.737333 4.433106 2.332866 3.353489 21 O 5.623393 3.369904 3.100048 2.504437 2.934507 22 O 3.080647 4.779593 5.549470 3.539222 4.542113 23 O 4.133314 3.689833 4.082611 2.364319 3.348766 11 12 13 14 15 11 C 0.000000 12 H 1.094447 0.000000 13 C 2.824062 3.508668 0.000000 14 H 2.885533 3.643956 1.125143 0.000000 15 H 3.879074 4.433686 1.125792 1.801906 0.000000 16 C 3.164441 4.047384 1.524420 2.189534 2.172777 17 H 4.258786 5.082019 2.167761 2.895476 2.258604 18 H 3.349868 4.382591 2.180393 2.302388 2.915145 19 C 2.335184 3.346613 3.521539 3.397060 4.606579 20 C 1.491497 2.252271 2.911345 2.386090 3.943337 21 O 3.543768 4.532901 4.388044 4.264109 5.390200 22 O 2.500566 2.935043 3.379072 2.579114 4.212716 23 O 2.366035 3.341934 3.362713 2.804822 4.411510 16 17 18 19 20 16 C 0.000000 17 H 1.125993 0.000000 18 H 1.123904 1.799522 0.000000 19 C 2.943935 3.955183 2.395096 0.000000 20 C 3.419397 4.501414 3.223381 2.281285 0.000000 21 O 3.490190 4.299498 2.709836 1.220077 3.407144 22 O 4.227670 5.215971 4.031263 3.409632 1.219230 23 O 3.312454 4.341165 2.685253 1.412792 1.409811 21 22 23 21 O 0.000000 22 O 4.440424 0.000000 23 O 2.234922 2.236794 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278806 -0.805517 -0.615150 2 1 0 -2.869505 -1.420978 -1.308795 3 6 0 -2.332425 0.588063 -0.685455 4 1 0 -2.964420 1.083886 -1.436166 5 6 0 -1.416917 1.319138 0.071574 6 1 0 -1.303019 2.403402 -0.085691 7 6 0 -1.314261 -1.384817 0.207868 8 1 0 -1.123772 -2.469846 0.167205 9 6 0 0.308471 -0.731644 -1.093870 10 1 0 -0.044533 -1.401042 -1.880774 11 6 0 0.264827 0.681856 -1.123658 12 1 0 -0.095797 1.295963 -1.954704 13 6 0 -0.986343 0.814000 1.404669 14 1 0 0.000340 1.274621 1.687921 15 1 0 -1.735031 1.176848 2.163098 16 6 0 -0.904775 -0.706916 1.468065 17 1 0 -1.584412 -1.073283 2.287655 18 1 0 0.134375 -1.022821 1.757084 19 6 0 1.462388 -1.114654 -0.234005 20 6 0 1.378361 1.164967 -0.256934 21 8 0 1.961437 -2.170921 0.117901 22 8 0 1.769292 2.265279 0.093794 23 8 0 2.082103 0.056441 0.256373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193006 0.8863322 0.6784530 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 470.8870685729 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) = -0.501524245468E-01 A.U. after 14 cycles Convg = 0.8221D-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 0.000360543 -0.000238693 0.000205210 2 1 0.000142273 0.000050020 0.000112639 3 6 -0.000204562 0.000324537 -0.000319981 4 1 0.000044744 -0.000007771 0.000049926 5 6 -0.000008553 -0.000821382 -0.000357107 6 1 0.000047818 -0.000809788 -0.000275745 7 6 -0.000670192 0.000012802 -0.000900634 8 1 -0.000540317 -0.000135007 -0.000521282 9 6 -0.000513319 -0.003808405 0.002415194 10 1 0.000027096 0.000167911 0.000050683 11 6 -0.001497910 0.003723349 0.000883380 12 1 -0.000059967 0.000964793 0.001086024 13 6 -0.000277747 0.001955087 -0.001182689 14 1 0.000925625 0.001214137 0.000630346 15 1 -0.000034079 0.000028402 -0.000057084 16 6 0.000032184 -0.001957048 0.002284205 17 1 0.000167761 0.000396156 -0.000214522 18 1 -0.000033545 0.000084930 0.000339692 19 6 0.000396057 -0.002933836 -0.000801160 20 6 0.002122018 0.003485957 -0.002590560 21 8 -0.000179523 0.000407399 0.000063804 22 8 -0.002417117 -0.002411549 0.000979477 23 8 0.002170713 0.000307994 -0.001879817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808405 RMS 0.001290423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004292390 RMS 0.000746185 Search for a saddle point. Step number 37 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.08747 0.00112 0.00364 0.00626 0.00868 Eigenvalues --- 0.00968 0.01211 0.01300 0.01578 0.01722 Eigenvalues --- 0.02402 0.02452 0.02624 0.02895 0.03283 Eigenvalues --- 0.03563 0.03654 0.03904 0.04019 0.04629 Eigenvalues --- 0.05167 0.06289 0.06521 0.06838 0.06895 Eigenvalues --- 0.07149 0.08186 0.09093 0.09429 0.09772 Eigenvalues --- 0.10189 0.11481 0.11574 0.12680 0.14036 Eigenvalues --- 0.14486 0.15951 0.19586 0.22913 0.23510 Eigenvalues --- 0.26729 0.28697 0.29920 0.30799 0.31619 Eigenvalues --- 0.32997 0.34087 0.34974 0.35742 0.36219 Eigenvalues --- 0.37036 0.38392 0.39951 0.40641 0.43021 Eigenvalues --- 0.44461 0.46753 0.48593 0.53584 0.61994 Eigenvalues --- 0.68165 0.90699 0.943671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49250 0.45078 0.31550 0.20918 0.18495 D26 D36 D30 D35 D6 1 -0.16150 -0.15328 0.12630 -0.12559 -0.12512 RFO step: Lambda0=3.884868301D-07 Lambda=-4.99627106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02908906 RMS(Int)= 0.00041799 Iteration 2 RMS(Cart)= 0.00063990 RMS(Int)= 0.00012091 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00012091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 0.00000 0.00000 0.00004 0.00004 2.07776 R2 2.63878 -0.00012 0.00000 0.00069 0.00074 2.63952 R3 2.63432 0.00028 0.00000 0.00045 0.00049 2.63481 R4 2.07769 -0.00001 0.00000 0.00002 0.00002 2.07771 R5 2.63596 0.00002 0.00000 -0.00095 -0.00095 2.63501 R6 2.08156 0.00051 0.00000 0.00132 0.00137 2.08293 R7 4.08066 -0.00021 0.00000 0.01872 0.01847 4.09912 R8 4.57130 -0.00049 0.00000 0.00622 0.00660 4.57790 R9 2.81417 0.00069 0.00000 0.00111 0.00124 2.81541 R10 4.81759 0.00056 0.00000 0.01809 0.01799 4.83558 R11 2.08318 0.00004 0.00000 -0.00014 -0.00019 2.08300 R12 4.12048 -0.00067 0.00000 -0.01671 -0.01665 4.10382 R13 2.81266 0.00106 0.00000 0.00265 0.00267 2.81533 R14 4.87790 -0.00007 0.00000 -0.03618 -0.03610 4.84180 R15 2.06311 0.00006 0.00000 0.00150 0.00150 2.06461 R16 2.67300 -0.00429 0.00000 -0.00839 -0.00840 2.66460 R17 5.35699 -0.00040 0.00000 -0.00217 -0.00233 5.35466 R18 5.42553 0.00046 0.00000 0.02661 0.02642 5.45195 R19 2.81410 -0.00247 0.00000 -0.00213 -0.00209 2.81201 R20 2.06820 -0.00121 0.00000 -0.00332 -0.00349 2.06471 R21 5.33670 -0.00033 0.00000 0.01642 0.01625 5.35295 R22 5.45287 0.00001 0.00000 0.00868 0.00861 5.46147 R23 2.81852 -0.00226 0.00000 -0.00614 -0.00604 2.81248 R24 2.12621 -0.00008 0.00000 -0.00199 -0.00206 2.12416 R25 2.12744 -0.00007 0.00000 0.00069 0.00069 2.12813 R26 2.88074 -0.00149 0.00000 -0.00445 -0.00453 2.87620 R27 4.50906 -0.00019 0.00000 0.05327 0.05396 4.56301 R28 4.87382 0.00155 0.00000 0.19265 0.19218 5.06600 R29 2.12782 0.00014 0.00000 0.00026 0.00026 2.12808 R30 2.12387 0.00005 0.00000 0.00027 0.00035 2.12422 R31 4.52608 -0.00010 0.00000 0.03213 0.03223 4.55831 R32 2.30561 0.00044 0.00000 0.00089 0.00089 2.30650 R33 2.66979 -0.00273 0.00000 -0.00602 -0.00595 2.66384 R34 2.30401 0.00256 0.00000 0.00229 0.00250 2.30651 R35 2.66416 -0.00209 0.00000 -0.00048 -0.00047 2.66369 A1 2.10164 -0.00012 0.00000 -0.00046 -0.00046 2.10118 A2 2.10782 -0.00010 0.00000 -0.00021 -0.00019 2.10763 A3 2.06124 0.00021 0.00000 0.00056 0.00054 2.06178 A4 2.10193 0.00008 0.00000 -0.00061 -0.00058 2.10135 A5 2.06069 -0.00014 0.00000 0.00074 0.00067 2.06136 A6 2.10770 0.00005 0.00000 0.00020 0.00023 2.10793 A7 2.10166 0.00004 0.00000 0.00124 0.00130 2.10296 A8 2.09187 -0.00062 0.00000 -0.00326 -0.00339 2.08849 A9 2.01728 0.00063 0.00000 0.00483 0.00485 2.02213 A10 2.10227 -0.00015 0.00000 0.00022 0.00025 2.10253 A11 2.09551 -0.00011 0.00000 -0.00548 -0.00552 2.08999 A12 2.01749 0.00026 0.00000 0.00445 0.00446 2.02195 A13 2.19883 -0.00007 0.00000 0.00024 0.00027 2.19910 A14 2.10486 -0.00033 0.00000 -0.00314 -0.00306 2.10180 A15 1.86825 0.00036 0.00000 -0.00057 -0.00068 1.86757 A16 2.19799 -0.00032 0.00000 0.00044 0.00041 2.19840 A17 1.86336 0.00031 0.00000 0.00358 0.00361 1.86697 A18 2.10077 0.00004 0.00000 0.00075 0.00073 2.10150 A19 1.91776 0.00003 0.00000 0.00603 0.00607 1.92383 A20 1.87702 -0.00041 0.00000 -0.00424 -0.00427 1.87275 A21 1.97265 0.00110 0.00000 0.00859 0.00864 1.98128 A22 1.85631 0.00027 0.00000 -0.00090 -0.00082 1.85549 A23 1.92950 -0.00088 0.00000 -0.00888 -0.00902 1.92047 A24 1.90618 -0.00015 0.00000 -0.00109 -0.00110 1.90508 A25 1.98720 -0.00073 0.00000 -0.00563 -0.00592 1.98129 A26 1.87762 -0.00010 0.00000 -0.00428 -0.00413 1.87349 A27 1.92206 0.00023 0.00000 0.00158 0.00166 1.92371 A28 1.89927 0.00071 0.00000 0.00609 0.00612 1.90539 A29 1.91835 0.00002 0.00000 0.00175 0.00184 1.92019 A30 1.85400 -0.00008 0.00000 0.00089 0.00082 1.85482 A31 2.35486 0.00007 0.00000 -0.00121 -0.00122 2.35364 A32 1.90405 -0.00023 0.00000 -0.00086 -0.00086 1.90319 A33 2.02428 0.00016 0.00000 0.00208 0.00207 2.02635 A34 2.34461 0.00135 0.00000 0.00901 0.00899 2.35360 A35 1.90664 -0.00047 0.00000 -0.00305 -0.00324 1.90341 A36 2.03176 -0.00087 0.00000 -0.00561 -0.00558 2.02618 A37 1.88225 0.00003 0.00000 0.00130 0.00127 1.88352 D1 -0.00186 0.00011 0.00000 0.00130 0.00132 -0.00054 D2 -2.97311 0.00019 0.00000 -0.00088 -0.00082 -2.97394 D3 2.97190 -0.00005 0.00000 0.00057 0.00056 2.97246 D4 0.00065 0.00004 0.00000 -0.00161 -0.00159 -0.00094 D5 0.01010 0.00035 0.00000 0.01307 0.01312 0.02322 D6 -2.72698 0.00030 0.00000 0.01437 0.01439 -2.71260 D7 -2.96304 0.00051 0.00000 0.01383 0.01391 -2.94913 D8 0.58306 0.00046 0.00000 0.01513 0.01518 0.59824 D9 2.95240 -0.00025 0.00000 -0.00275 -0.00275 2.94964 D10 -0.60617 0.00003 0.00000 0.00605 0.00602 -0.60015 D11 -0.01827 -0.00016 0.00000 -0.00485 -0.00483 -0.02310 D12 2.70635 0.00012 0.00000 0.00395 0.00394 2.71029 D13 2.76177 -0.00021 0.00000 -0.01985 -0.01994 2.74183 D14 -1.50786 -0.00009 0.00000 -0.02010 -0.02011 -1.52797 D15 0.59746 0.00012 0.00000 -0.01903 -0.01906 0.57840 D16 -0.77743 -0.00006 0.00000 -0.01217 -0.01227 -0.78970 D17 1.23612 0.00005 0.00000 -0.01242 -0.01244 1.22368 D18 -2.94174 0.00027 0.00000 -0.01135 -0.01139 -2.95313 D19 -0.54019 -0.00040 0.00000 -0.02821 -0.02819 -0.56838 D20 1.56596 -0.00003 0.00000 -0.02708 -0.02706 1.53890 D21 -2.70383 -0.00006 0.00000 -0.02758 -0.02752 -2.73135 D22 2.98708 -0.00035 0.00000 -0.02616 -0.02616 2.96092 D23 -1.18995 0.00001 0.00000 -0.02503 -0.02504 -1.21499 D24 0.82345 -0.00002 0.00000 -0.02553 -0.02550 0.79794 D25 -0.04089 0.00003 0.00000 0.03430 0.03437 -0.00652 D26 -2.66764 -0.00008 0.00000 0.02459 0.02460 -2.64304 D27 2.60694 -0.00013 0.00000 0.02622 0.02634 2.63328 D28 -0.01981 -0.00023 0.00000 0.01652 0.01657 -0.00323 D29 -0.44487 0.00000 0.00000 -0.00898 -0.00895 -0.45382 D30 2.69535 0.00021 0.00000 -0.01057 -0.01054 2.68481 D31 -3.12468 0.00007 0.00000 -0.00252 -0.00254 -3.12722 D32 0.01555 0.00028 0.00000 -0.00412 -0.00414 0.01141 D33 -3.10199 0.00012 0.00000 -0.04542 -0.04574 3.13546 D34 0.01799 0.00011 0.00000 -0.02393 -0.02394 -0.00595 D35 0.51994 0.00016 0.00000 -0.05430 -0.05467 0.46527 D36 -2.64327 0.00014 0.00000 -0.03281 -0.03287 -2.67614 D37 -0.03482 0.00012 0.00000 0.02817 0.02823 -0.00659 D38 -2.12880 0.00021 0.00000 0.03296 0.03301 -2.09579 D39 2.13082 -0.00010 0.00000 0.02747 0.02749 2.15830 D40 -2.19268 -0.00006 0.00000 0.02072 0.02083 -2.17185 D41 1.99652 0.00003 0.00000 0.02551 0.02561 2.02213 D42 -0.02705 -0.00028 0.00000 0.02001 0.02009 -0.00696 D43 2.05382 0.00020 0.00000 0.02760 0.02764 2.08146 D44 -0.04016 0.00030 0.00000 0.03238 0.03242 -0.00775 D45 -2.06373 -0.00002 0.00000 0.02689 0.02690 -2.03684 D46 -0.00421 -0.00020 0.00000 -0.01093 -0.01091 -0.01512 D47 3.13631 -0.00004 0.00000 -0.01218 -0.01217 3.12414 D48 -0.00824 0.00007 0.00000 0.02137 0.02133 0.01310 D49 3.11610 0.00009 0.00000 0.03873 0.03874 -3.12835 Item Value Threshold Converged? Maximum Force 0.004292 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.149569 0.001800 NO RMS Displacement 0.029432 0.001200 NO Predicted change in Energy=-2.672560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908270 0.648031 -0.312136 2 1 0 1.378913 1.199163 -1.138971 3 6 0 0.938996 -0.748153 -0.285695 4 1 0 1.433615 -1.309113 -1.091625 5 6 0 0.159440 -1.404493 0.666056 6 1 0 0.010103 -2.495178 0.610974 7 6 0 0.099157 1.305428 0.613708 8 1 0 -0.097714 2.385600 0.516332 9 6 0 -1.726221 0.594899 -0.323951 10 1 0 -1.515212 1.221467 -1.193748 11 6 0 -1.695725 -0.814424 -0.290735 12 1 0 -1.462409 -1.471118 -1.132216 13 6 0 -0.040261 -0.788193 2.007680 14 1 0 -0.976887 -1.187986 2.483491 15 1 0 0.813984 -1.123140 2.660599 16 6 0 -0.079101 0.733035 1.977572 17 1 0 0.751141 1.136994 2.622313 18 1 0 -1.038734 1.102524 2.431623 19 6 0 -2.714828 1.032984 0.698316 20 6 0 -2.662529 -1.245290 0.755538 21 8 0 -3.139561 2.112388 1.078084 22 8 0 -3.034493 -2.322435 1.192745 23 8 0 -3.249956 -0.103752 1.337504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099504 0.000000 3 C 1.396772 2.171093 0.000000 4 H 2.171176 2.509319 1.099476 0.000000 5 C 2.393838 3.394740 1.394389 2.173030 0.000000 6 H 3.396852 4.310929 2.172316 2.516342 1.102239 7 C 1.394281 2.172775 2.394045 3.394814 2.711097 8 H 2.171983 2.515569 3.396825 4.310615 3.801756 9 C 2.635053 3.266689 2.984734 3.768176 2.921198 10 H 2.641843 2.894730 3.275225 3.887138 3.627533 11 C 2.986641 3.771928 2.635560 3.267860 2.169163 12 H 3.283815 3.899174 2.646890 2.900836 2.422522 13 C 2.888597 3.983095 2.494016 3.471218 1.489852 14 H 3.839310 4.936649 3.395947 4.313542 2.154341 15 H 3.461660 4.488760 2.972691 3.807586 2.117968 16 C 2.494972 3.472163 2.890124 3.984802 2.519127 17 H 2.979054 3.813819 3.470674 4.499171 3.261319 18 H 3.394938 4.313178 3.836696 4.933739 3.292109 19 C 3.781011 4.490207 4.182243 5.089095 3.768786 20 C 4.180335 5.088986 3.781838 4.493827 2.827872 21 O 4.523493 5.115264 5.164999 6.109684 4.839589 22 O 5.160787 6.108741 4.522474 5.119488 3.364703 23 O 4.536225 5.408969 4.538430 5.411968 3.710357 6 7 8 9 10 6 H 0.000000 7 C 3.801651 0.000000 8 H 4.882887 1.102276 0.000000 9 C 3.665718 2.171650 2.562171 0.000000 10 H 4.404209 2.424899 2.507765 1.092547 0.000000 11 C 2.558880 2.921197 3.666763 1.410045 2.234473 12 H 2.501141 3.632623 4.410712 2.234125 2.693805 13 C 2.206155 2.519096 3.507190 3.192476 4.057506 14 H 2.487814 3.297132 4.172910 3.409093 4.429147 15 H 2.594162 3.255562 4.211928 4.279233 5.077236 16 C 3.506694 1.489810 2.206024 2.833566 3.515431 17 H 4.217498 2.118477 2.591279 3.887371 4.439123 18 H 4.166327 2.154248 2.490009 2.885049 3.658483 19 C 4.458790 2.828409 2.951606 1.488049 2.248223 20 C 2.953994 3.762073 4.451838 2.329864 3.346781 21 O 5.600736 3.369886 3.105326 2.503198 2.931462 22 O 3.104491 4.828711 5.589974 3.538755 4.534623 23 O 4.107889 3.704893 4.099736 2.360151 3.342570 11 12 13 14 15 11 C 0.000000 12 H 1.092600 0.000000 13 C 2.832659 3.513949 0.000000 14 H 2.890088 3.659130 1.124055 0.000000 15 H 3.886427 4.437173 1.126156 1.800775 0.000000 16 C 3.186427 4.054949 1.522021 2.179976 2.170141 17 H 4.275632 5.079226 2.170353 2.900152 2.261331 18 H 3.393753 4.416343 2.179790 2.291932 2.904922 19 C 2.330173 3.345135 3.490620 3.337664 4.577329 20 C 1.488302 2.248311 2.941613 2.414642 3.966147 21 O 3.539005 4.532083 4.345478 4.188651 5.348225 22 O 2.503420 2.932854 3.461712 2.680811 4.289951 23 O 2.360476 3.341336 3.349588 2.766893 4.393785 16 17 18 19 20 16 C 0.000000 17 H 1.126133 0.000000 18 H 1.124091 1.800334 0.000000 19 C 2.945085 3.965542 2.412153 0.000000 20 C 3.475808 4.562156 3.310318 2.279593 0.000000 21 O 3.475358 4.298093 2.695435 1.220547 3.406699 22 O 4.322754 5.323753 4.153098 3.406683 1.220553 23 O 3.341291 4.381662 2.746216 1.409643 1.409562 21 22 23 21 O 0.000000 22 O 4.437549 0.000000 23 O 2.234001 2.233816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303379 -0.713235 -0.656879 2 1 0 -2.909877 -1.278056 -1.379407 3 6 0 -2.310571 0.683478 -0.667463 4 1 0 -2.922329 1.231159 -1.398657 5 6 0 -1.377542 1.351246 0.124915 6 1 0 -1.224498 2.437136 0.013777 7 6 0 -1.363115 -1.359743 0.144341 8 1 0 -1.199320 -2.445562 0.048533 9 6 0 0.294431 -0.708273 -1.098313 10 1 0 -0.063946 -1.354371 -1.903162 11 6 0 0.288748 0.701754 -1.102645 12 1 0 -0.069731 1.339405 -1.914229 13 6 0 -0.970163 0.768203 1.434023 14 1 0 0.036791 1.163744 1.739130 15 1 0 -1.701974 1.136264 2.206817 16 6 0 -0.957250 -0.753734 1.443403 17 1 0 -1.676669 -1.124842 2.226275 18 1 0 0.058490 -1.128074 1.746262 19 6 0 1.430444 -1.136216 -0.237714 20 6 0 1.418871 1.143345 -0.240752 21 8 0 1.896813 -2.212404 0.100003 22 8 0 1.871600 2.225073 0.097850 23 8 0 2.077863 0.007612 0.271794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201797 0.8813437 0.6756738 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 470.5993678940 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) = -0.504170721650E-01 A.U. after 15 cycles Convg = 0.4931D-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 0.000009977 0.000009151 0.000007540 2 1 0.000004666 0.000000402 0.000002174 3 6 -0.000015298 -0.000000967 -0.000004890 4 1 -0.000002002 0.000000885 -0.000002726 5 6 0.000039860 0.000034165 0.000063943 6 1 0.000013297 -0.000006816 0.000008329 7 6 -0.000005869 -0.000000345 0.000023986 8 1 -0.000038999 -0.000022875 -0.000006502 9 6 0.000046015 0.000085967 -0.000043102 10 1 -0.000027806 -0.000009636 -0.000007476 11 6 -0.000077683 -0.000015159 -0.000041497 12 1 0.000051223 -0.000022951 0.000020739 13 6 0.000007479 -0.000049799 -0.000027865 14 1 0.000056859 0.000027955 0.000049186 15 1 -0.000019155 -0.000017147 0.000023380 16 6 -0.000012108 0.000055060 -0.000059301 17 1 0.000022422 -0.000015821 -0.000023549 18 1 0.000049146 0.000004306 0.000045087 19 6 -0.000020852 0.000044434 -0.000007610 20 6 0.000004946 -0.000070432 0.000038026 21 8 0.000005232 -0.000024735 -0.000005871 22 8 -0.000095507 -0.000018589 -0.000099894 23 8 0.000004158 0.000012947 0.000047893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099894 RMS 0.000035944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080401 RMS 0.000017786 Search for a saddle point. Step number 38 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.08705 0.00116 0.00347 0.00647 0.00854 Eigenvalues --- 0.00973 0.01214 0.01303 0.01571 0.01728 Eigenvalues --- 0.02398 0.02448 0.02598 0.02899 0.03276 Eigenvalues --- 0.03562 0.03653 0.03901 0.04012 0.04569 Eigenvalues --- 0.05168 0.06285 0.06523 0.06837 0.06919 Eigenvalues --- 0.07171 0.08196 0.09076 0.09497 0.09775 Eigenvalues --- 0.10200 0.11482 0.11578 0.12710 0.14021 Eigenvalues --- 0.14517 0.15954 0.19641 0.22923 0.23511 Eigenvalues --- 0.26796 0.28687 0.29990 0.30826 0.31625 Eigenvalues --- 0.33009 0.34158 0.34976 0.35752 0.36219 Eigenvalues --- 0.37053 0.38412 0.39948 0.40647 0.43081 Eigenvalues --- 0.44477 0.46708 0.48664 0.53896 0.61981 Eigenvalues --- 0.68163 0.90967 0.943681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49194 0.45124 0.31274 0.21106 0.18496 D26 D36 D30 D29 D6 1 -0.16150 -0.15432 0.12649 0.12539 -0.12523 RFO step: Lambda0=1.020487160D-09 Lambda=-9.66489342D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00914448 RMS(Int)= 0.00004233 Iteration 2 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00000 0.00000 -0.00008 -0.00008 2.07768 R2 2.63952 0.00000 0.00000 -0.00012 -0.00011 2.63940 R3 2.63481 0.00000 0.00000 0.00033 0.00034 2.63515 R4 2.07771 0.00000 0.00000 0.00005 0.00005 2.07776 R5 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R6 2.08293 0.00000 0.00000 -0.00013 -0.00013 2.08280 R7 4.09912 0.00001 0.00000 0.00347 0.00346 4.10259 R8 4.57790 0.00001 0.00000 0.00192 0.00195 4.57986 R9 2.81541 -0.00005 0.00000 -0.00073 -0.00072 2.81469 R10 4.83558 0.00000 0.00000 0.00437 0.00437 4.83995 R11 2.08300 0.00000 0.00000 -0.00006 -0.00007 2.08293 R12 4.10382 0.00000 0.00000 -0.00400 -0.00401 4.09981 R13 2.81533 -0.00004 0.00000 -0.00052 -0.00052 2.81481 R14 4.84180 -0.00002 0.00000 -0.00717 -0.00717 4.83464 R15 2.06461 0.00000 0.00000 0.00001 0.00001 2.06463 R16 2.66460 0.00006 0.00000 0.00111 0.00111 2.66571 R17 5.35466 0.00000 0.00000 0.00217 0.00215 5.35682 R18 5.45195 0.00001 0.00000 0.01764 0.01764 5.46959 R19 2.81201 0.00002 0.00000 0.00080 0.00081 2.81281 R20 2.06471 0.00000 0.00000 0.00026 0.00024 2.06496 R21 5.35295 0.00001 0.00000 0.00206 0.00204 5.35499 R22 5.46147 0.00001 0.00000 -0.00828 -0.00829 5.45319 R23 2.81248 0.00002 0.00000 0.00020 0.00020 2.81268 R24 2.12416 0.00002 0.00000 -0.00007 -0.00007 2.12408 R25 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12811 R26 2.87620 0.00004 0.00000 0.00087 0.00086 2.87706 R27 4.56301 0.00003 0.00000 -0.00282 -0.00280 4.56021 R28 5.06600 0.00008 0.00000 0.03044 0.03042 5.09642 R29 2.12808 0.00000 0.00000 0.00009 0.00009 2.12817 R30 2.12422 -0.00002 0.00000 -0.00025 -0.00025 2.12398 R31 4.55831 0.00002 0.00000 0.01572 0.01574 4.57405 R32 2.30650 -0.00003 0.00000 -0.00016 -0.00016 2.30634 R33 2.66384 0.00003 0.00000 0.00055 0.00055 2.66439 R34 2.30651 -0.00003 0.00000 -0.00043 -0.00042 2.30609 R35 2.66369 0.00004 0.00000 0.00030 0.00030 2.66399 A1 2.10118 0.00000 0.00000 0.00031 0.00032 2.10149 A2 2.10763 0.00000 0.00000 0.00045 0.00045 2.10808 A3 2.06178 0.00000 0.00000 -0.00068 -0.00068 2.06110 A4 2.10135 0.00000 0.00000 -0.00013 -0.00013 2.10122 A5 2.06136 0.00000 0.00000 0.00034 0.00033 2.06169 A6 2.10793 0.00000 0.00000 -0.00035 -0.00035 2.10758 A7 2.10296 0.00000 0.00000 -0.00037 -0.00036 2.10260 A8 2.08849 0.00001 0.00000 0.00187 0.00186 2.09035 A9 2.02213 -0.00001 0.00000 -0.00084 -0.00083 2.02130 A10 2.10253 0.00001 0.00000 0.00064 0.00065 2.10317 A11 2.08999 -0.00001 0.00000 -0.00167 -0.00169 2.08830 A12 2.02195 0.00000 0.00000 0.00026 0.00026 2.02221 A13 2.19910 0.00000 0.00000 -0.00049 -0.00049 2.19861 A14 2.10180 0.00001 0.00000 -0.00018 -0.00018 2.10162 A15 1.86757 -0.00001 0.00000 -0.00063 -0.00063 1.86694 A16 2.19840 0.00000 0.00000 0.00131 0.00131 2.19971 A17 1.86697 0.00001 0.00000 0.00028 0.00027 1.86725 A18 2.10150 -0.00001 0.00000 -0.00009 -0.00009 2.10141 A19 1.92383 0.00001 0.00000 0.00004 0.00005 1.92388 A20 1.87275 0.00000 0.00000 0.00117 0.00119 1.87393 A21 1.98128 -0.00002 0.00000 -0.00081 -0.00083 1.98045 A22 1.85549 -0.00001 0.00000 -0.00113 -0.00114 1.85435 A23 1.92047 0.00001 0.00000 0.00044 0.00044 1.92091 A24 1.90508 0.00001 0.00000 0.00027 0.00028 1.90537 A25 1.98129 0.00002 0.00000 0.00042 0.00039 1.98167 A26 1.87349 -0.00001 0.00000 -0.00073 -0.00073 1.87277 A27 1.92371 0.00000 0.00000 0.00095 0.00096 1.92467 A28 1.90539 -0.00001 0.00000 -0.00116 -0.00115 1.90424 A29 1.92019 -0.00001 0.00000 -0.00010 -0.00009 1.92009 A30 1.85482 0.00000 0.00000 0.00060 0.00060 1.85542 A31 2.35364 0.00000 0.00000 0.00000 0.00000 2.35364 A32 1.90319 0.00001 0.00000 0.00037 0.00037 1.90356 A33 2.02635 -0.00001 0.00000 -0.00037 -0.00037 2.02598 A34 2.35360 -0.00001 0.00000 -0.00128 -0.00128 2.35233 A35 1.90341 -0.00001 0.00000 0.00012 0.00011 1.90352 A36 2.02618 0.00002 0.00000 0.00115 0.00115 2.02733 A37 1.88352 0.00001 0.00000 -0.00016 -0.00017 1.88335 D1 -0.00054 0.00000 0.00000 0.00095 0.00095 0.00042 D2 -2.97394 -0.00001 0.00000 0.00195 0.00195 -2.97199 D3 2.97246 0.00000 0.00000 0.00154 0.00154 2.97401 D4 -0.00094 0.00000 0.00000 0.00254 0.00254 0.00160 D5 0.02322 0.00000 0.00000 0.00050 0.00050 0.02371 D6 -2.71260 0.00000 0.00000 0.00262 0.00262 -2.70998 D7 -2.94913 0.00000 0.00000 -0.00008 -0.00008 -2.94921 D8 0.59824 0.00000 0.00000 0.00204 0.00204 0.60028 D9 2.94964 0.00000 0.00000 -0.00092 -0.00091 2.94873 D10 -0.60015 0.00000 0.00000 0.00078 0.00079 -0.59937 D11 -0.02310 0.00000 0.00000 0.00006 0.00006 -0.02304 D12 2.71029 0.00000 0.00000 0.00176 0.00176 2.71205 D13 2.74183 -0.00001 0.00000 -0.00980 -0.00981 2.73203 D14 -1.52797 -0.00001 0.00000 -0.01047 -0.01047 -1.53844 D15 0.57840 -0.00001 0.00000 -0.00981 -0.00981 0.56859 D16 -0.78970 -0.00001 0.00000 -0.00811 -0.00811 -0.79781 D17 1.22368 -0.00001 0.00000 -0.00878 -0.00877 1.21491 D18 -2.95313 -0.00001 0.00000 -0.00812 -0.00812 -2.96125 D19 -0.56838 -0.00001 0.00000 -0.01099 -0.01100 -0.57938 D20 1.53890 -0.00001 0.00000 -0.01270 -0.01271 1.52619 D21 -2.73135 -0.00001 0.00000 -0.01190 -0.01190 -2.74325 D22 2.96092 -0.00001 0.00000 -0.00908 -0.00908 2.95183 D23 -1.21499 -0.00002 0.00000 -0.01079 -0.01079 -1.22579 D24 0.79794 -0.00002 0.00000 -0.00998 -0.00998 0.78796 D25 -0.00652 0.00002 0.00000 0.01173 0.01173 0.00521 D26 -2.64304 0.00002 0.00000 0.00883 0.00883 -2.63420 D27 2.63328 0.00002 0.00000 0.00904 0.00906 2.64233 D28 -0.00323 0.00002 0.00000 0.00615 0.00615 0.00292 D29 -0.45382 0.00000 0.00000 -0.00609 -0.00608 -0.45990 D30 2.68481 -0.00001 0.00000 -0.00633 -0.00633 2.67847 D31 -3.12722 0.00000 0.00000 -0.00348 -0.00349 -3.13070 D32 0.01141 -0.00001 0.00000 -0.00373 -0.00374 0.00767 D33 3.13546 -0.00004 0.00000 -0.01105 -0.01106 3.12440 D34 -0.00595 -0.00002 0.00000 -0.00666 -0.00667 -0.01261 D35 0.46527 -0.00005 0.00000 -0.01423 -0.01424 0.45102 D36 -2.67614 -0.00003 0.00000 -0.00984 -0.00985 -2.68599 D37 -0.00659 0.00002 0.00000 0.01394 0.01394 0.00735 D38 -2.09579 0.00002 0.00000 0.01541 0.01541 -2.08038 D39 2.15830 0.00002 0.00000 0.01541 0.01540 2.17371 D40 -2.17185 0.00002 0.00000 0.01414 0.01414 -2.15770 D41 2.02213 0.00001 0.00000 0.01561 0.01562 2.03775 D42 -0.00696 0.00002 0.00000 0.01561 0.01561 0.00865 D43 2.08146 0.00001 0.00000 0.01510 0.01510 2.09656 D44 -0.00775 0.00001 0.00000 0.01657 0.01657 0.00883 D45 -2.03684 0.00002 0.00000 0.01657 0.01657 -2.02027 D46 -0.01512 0.00000 0.00000 -0.00046 -0.00045 -0.01557 D47 3.12414 -0.00001 0.00000 -0.00066 -0.00065 3.12348 D48 0.01310 0.00001 0.00000 0.00431 0.00430 0.01740 D49 -3.12835 0.00003 0.00000 0.00777 0.00778 -3.12057 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.040979 0.001800 NO RMS Displacement 0.009152 0.001200 NO Predicted change in Energy=-4.842207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907295 0.646976 -0.314721 2 1 0 1.376576 1.195522 -1.143991 3 6 0 0.939086 -0.749012 -0.282893 4 1 0 1.434129 -1.312597 -1.086767 5 6 0 0.159311 -1.402708 0.670481 6 1 0 0.010643 -2.493562 0.618358 7 6 0 0.098814 1.306633 0.610335 8 1 0 -0.099816 2.386202 0.510269 9 6 0 -1.726900 0.595581 -0.321343 10 1 0 -1.521130 1.225312 -1.190120 11 6 0 -1.694708 -0.814414 -0.293749 12 1 0 -1.455311 -1.468531 -1.135697 13 6 0 -0.044584 -0.783635 2.009773 14 1 0 -0.986758 -1.176569 2.480225 15 1 0 0.802431 -1.123326 2.669610 16 6 0 -0.072927 0.738212 1.976391 17 1 0 0.766420 1.136554 2.612866 18 1 0 -1.025645 1.115419 2.438269 19 6 0 -2.713712 1.027731 0.705794 20 6 0 -2.664568 -1.251181 0.747387 21 8 0 -3.136877 2.104837 1.093483 22 8 0 -3.042411 -2.331431 1.171060 23 8 0 -3.249373 -0.112772 1.338439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099462 0.000000 3 C 1.396713 2.171198 0.000000 4 H 2.171069 2.509433 1.099505 0.000000 5 C 2.394015 3.394826 1.394378 2.172833 0.000000 6 H 3.396704 4.310567 2.172030 2.515640 1.102171 7 C 1.394459 2.173173 2.393656 3.394642 2.710684 8 H 2.172507 2.516749 3.396761 4.310989 3.801138 9 C 2.634705 3.266227 2.986116 3.770826 2.921415 10 H 2.645382 2.898226 3.282329 3.896822 3.632108 11 C 2.984380 3.767697 2.634629 3.265990 2.170995 12 H 3.275863 3.888037 2.641614 2.894059 2.423555 13 C 2.890673 3.985346 2.495020 3.472025 1.489472 14 H 3.837249 4.934279 3.395071 4.313077 2.154017 15 H 3.471483 4.500028 2.979272 3.813822 2.118531 16 C 2.493662 3.470875 2.887970 3.982459 2.518506 17 H 2.971581 3.806539 3.459854 4.486810 3.254118 18 H 3.396270 4.313892 3.839400 4.936764 3.296992 19 C 3.781285 4.492250 4.180580 5.088713 3.763315 20 C 4.182019 5.088665 3.781531 4.490792 2.828987 21 O 4.523685 5.119023 5.162591 6.109538 4.831838 22 O 5.165137 6.109526 4.524418 5.116173 3.371073 23 O 4.537405 5.410499 4.536156 5.408919 3.705298 6 7 8 9 10 6 H 0.000000 7 C 3.801226 0.000000 8 H 4.882210 1.102241 0.000000 9 C 3.666728 2.169528 2.558379 0.000000 10 H 4.409869 2.423318 2.501825 1.092555 0.000000 11 C 2.561190 2.921118 3.665252 1.410633 2.234747 12 H 2.505278 3.628425 4.405171 2.235507 2.695196 13 C 2.205206 2.519566 3.507054 3.188498 4.056522 14 H 2.489142 3.292606 4.166621 3.396632 4.418825 15 H 2.590774 3.261961 4.218244 4.277611 5.080605 16 C 3.506508 1.489533 2.205925 2.834705 3.515871 17 H 4.210344 2.117724 2.594782 3.888300 4.438859 18 H 4.172615 2.154603 2.487816 2.894381 3.663712 19 C 4.453005 2.827932 2.952308 1.488476 2.248506 20 C 2.952442 3.767954 4.456987 2.330651 3.345803 21 O 5.592665 3.367531 3.105326 2.503522 2.932413 22 O 3.106913 4.839135 5.599248 3.539101 4.532095 23 O 4.100534 3.708801 4.104930 2.361051 3.342290 11 12 13 14 15 11 C 0.000000 12 H 1.092729 0.000000 13 C 2.833737 3.514713 0.000000 14 H 2.885703 3.657824 1.124017 0.000000 15 H 3.887496 4.438122 1.126149 1.799972 0.000000 16 C 3.192860 4.057806 1.522477 2.180670 2.170743 17 H 4.279233 5.076837 2.169925 2.905471 2.260879 18 H 3.411132 4.431099 2.180022 2.292702 2.899545 19 C 2.330440 3.347534 3.479317 3.315103 4.565838 20 C 1.488408 2.248454 2.945595 2.413160 3.966279 21 O 3.539250 4.534960 4.329565 4.160972 5.331357 22 O 2.502660 2.929951 3.476504 2.696911 4.299766 23 O 2.360788 3.343364 3.342367 2.748593 4.382961 16 17 18 19 20 16 C 0.000000 17 H 1.126179 0.000000 18 H 1.123961 1.800674 0.000000 19 C 2.944823 3.969897 2.420480 0.000000 20 C 3.490664 4.577441 3.338554 2.279821 0.000000 21 O 3.469147 4.299050 2.691598 1.220463 3.406716 22 O 4.346160 5.349105 4.189742 3.407123 1.220330 23 O 3.349771 4.394494 2.768221 1.409936 1.409721 21 22 23 21 O 0.000000 22 O 4.437952 0.000000 23 O 2.233932 2.234568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308502 0.688370 -0.667770 2 1 0 2.918084 1.238810 -1.398689 3 6 0 2.303966 -0.708313 -0.659995 4 1 0 2.910357 -1.270571 -1.384609 5 6 0 1.365628 -1.358153 0.140955 6 1 0 1.203408 -2.443911 0.042990 7 6 0 1.375356 1.352480 0.127662 8 1 0 1.219411 2.438214 0.019044 9 6 0 -0.290194 0.703136 -1.101626 10 1 0 0.067632 1.341990 -1.912490 11 6 0 -0.293956 -0.707488 -1.098251 12 1 0 0.064424 -1.353189 -1.903663 13 6 0 0.960798 -0.756709 1.442071 14 1 0 -0.053646 -1.133738 1.745662 15 1 0 1.681836 -1.128540 2.223132 16 6 0 0.971759 0.765716 1.435914 17 1 0 1.705271 1.132165 2.207895 18 1 0 -0.034740 1.158886 1.745211 19 6 0 -1.420837 1.142600 -0.239026 20 6 0 -1.429277 -1.137204 -0.237004 21 8 0 -1.877484 2.223322 0.097192 22 8 0 -1.894549 -2.214597 0.097589 23 8 0 -2.077031 0.005434 0.274960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198681 0.8808716 0.6754178 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 470.5497382437 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) = -0.504165270955E-01 A.U. after 19 cycles Convg = 0.4338D-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 0.000048078 -0.000024170 0.000017582 2 1 -0.000004253 0.000002533 0.000000035 3 6 0.000010312 0.000014262 -0.000033861 4 1 0.000010992 -0.000001795 0.000011344 5 6 -0.000016140 -0.000141679 -0.000133179 6 1 -0.000019584 -0.000087794 -0.000065023 7 6 -0.000070495 0.000037183 -0.000161702 8 1 0.000048156 0.000017006 0.000003424 9 6 -0.000088219 -0.000566170 0.000317805 10 1 0.000023336 0.000007022 0.000017265 11 6 -0.000070994 0.000427139 0.000145004 12 1 -0.000109034 0.000156067 0.000050343 13 6 0.000000429 0.000348409 0.000004875 14 1 -0.000016350 0.000064396 0.000034192 15 1 0.000033936 0.000041099 -0.000048585 16 6 -0.000031981 -0.000319028 0.000313834 17 1 -0.000019933 0.000064239 0.000015952 18 1 -0.000034327 0.000004323 -0.000047635 19 6 0.000000375 -0.000366047 -0.000134713 20 6 0.000250231 0.000509074 -0.000403056 21 8 -0.000016047 0.000103919 0.000028779 22 8 -0.000166357 -0.000285695 0.000290098 23 8 0.000237868 -0.000004293 -0.000222777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566170 RMS 0.000172687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559128 RMS 0.000098469 Search for a saddle point. Step number 39 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.08682 0.00090 0.00371 0.00625 0.00839 Eigenvalues --- 0.00964 0.01215 0.01303 0.01570 0.01733 Eigenvalues --- 0.02354 0.02394 0.02569 0.02909 0.03269 Eigenvalues --- 0.03533 0.03636 0.03906 0.04010 0.04508 Eigenvalues --- 0.05159 0.06292 0.06531 0.06844 0.06967 Eigenvalues --- 0.07201 0.08203 0.09175 0.09561 0.09790 Eigenvalues --- 0.10216 0.11482 0.11582 0.12764 0.14015 Eigenvalues --- 0.14594 0.15956 0.19695 0.22924 0.23523 Eigenvalues --- 0.26821 0.28700 0.30041 0.30842 0.31631 Eigenvalues --- 0.33047 0.34216 0.34980 0.35761 0.36220 Eigenvalues --- 0.37082 0.38431 0.39948 0.40650 0.43132 Eigenvalues --- 0.44489 0.46697 0.48773 0.54314 0.61976 Eigenvalues --- 0.68167 0.91105 0.943711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49155 0.44965 0.31243 0.21127 0.18620 D26 D36 D29 D30 D35 1 -0.16080 -0.15734 0.12759 0.12747 -0.12674 RFO step: Lambda0=7.864449578D-10 Lambda=-6.74127365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345825 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07768 0.00000 0.00000 0.00005 0.00005 2.07773 R2 2.63940 -0.00001 0.00000 0.00011 0.00011 2.63951 R3 2.63515 0.00004 0.00000 -0.00014 -0.00014 2.63500 R4 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R5 2.63499 0.00001 0.00000 -0.00004 -0.00004 2.63495 R6 2.08280 0.00006 0.00000 0.00019 0.00019 2.08299 R7 4.10259 -0.00002 0.00000 -0.00089 -0.00089 4.10169 R8 4.57986 -0.00004 0.00000 0.00044 0.00045 4.58030 R9 2.81469 0.00023 0.00000 0.00074 0.00074 2.81543 R10 4.83995 0.00006 0.00000 -0.00147 -0.00146 4.83848 R11 2.08293 -0.00003 0.00000 0.00001 0.00001 2.08294 R12 4.09981 -0.00005 0.00000 0.00140 0.00139 4.10121 R13 2.81481 0.00017 0.00000 0.00054 0.00054 2.81534 R14 4.83464 0.00006 0.00000 0.00317 0.00317 4.83781 R15 2.06463 -0.00001 0.00000 0.00007 0.00007 2.06470 R16 2.66571 -0.00056 0.00000 -0.00117 -0.00117 2.66454 R17 5.35682 -0.00004 0.00000 -0.00134 -0.00135 5.35547 R18 5.46959 0.00003 0.00000 -0.00785 -0.00785 5.46174 R19 2.81281 -0.00027 0.00000 -0.00054 -0.00054 2.81227 R20 2.06496 -0.00014 0.00000 -0.00036 -0.00036 2.06460 R21 5.35499 -0.00002 0.00000 -0.00047 -0.00048 5.35451 R22 5.45319 0.00000 0.00000 0.00384 0.00384 5.45703 R23 2.81268 -0.00026 0.00000 -0.00057 -0.00057 2.81211 R24 2.12408 0.00002 0.00000 0.00003 0.00003 2.12411 R25 2.12811 -0.00002 0.00000 0.00001 0.00001 2.12813 R26 2.87706 -0.00024 0.00000 -0.00091 -0.00092 2.87615 R27 4.56021 -0.00006 0.00000 0.00244 0.00245 4.56266 R28 5.09642 0.00006 0.00000 -0.00956 -0.00956 5.08686 R29 2.12817 0.00002 0.00000 -0.00001 -0.00001 2.12816 R30 2.12398 -0.00001 0.00000 0.00012 0.00012 2.12410 R31 4.57405 -0.00004 0.00000 -0.00632 -0.00631 4.56773 R32 2.30634 0.00011 0.00000 0.00017 0.00017 2.30651 R33 2.66439 -0.00031 0.00000 -0.00070 -0.00070 2.66369 R34 2.30609 0.00038 0.00000 0.00050 0.00050 2.30659 R35 2.66399 -0.00026 0.00000 -0.00014 -0.00014 2.66385 A1 2.10149 -0.00001 0.00000 -0.00021 -0.00021 2.10128 A2 2.10808 -0.00001 0.00000 -0.00028 -0.00028 2.10780 A3 2.06110 0.00002 0.00000 0.00042 0.00042 2.06152 A4 2.10122 0.00001 0.00000 0.00006 0.00006 2.10128 A5 2.06169 -0.00002 0.00000 -0.00015 -0.00015 2.06154 A6 2.10758 0.00001 0.00000 0.00020 0.00021 2.10779 A7 2.10260 -0.00002 0.00000 0.00015 0.00015 2.10276 A8 2.09035 -0.00008 0.00000 -0.00119 -0.00119 2.08916 A9 2.02130 0.00010 0.00000 0.00086 0.00086 2.02217 A10 2.10317 -0.00002 0.00000 -0.00039 -0.00039 2.10278 A11 2.08830 0.00001 0.00000 0.00062 0.00062 2.08892 A12 2.02221 0.00000 0.00000 -0.00008 -0.00008 2.02214 A13 2.19861 -0.00003 0.00000 0.00014 0.00014 2.19875 A14 2.10162 -0.00005 0.00000 -0.00012 -0.00012 2.10150 A15 1.86694 0.00006 0.00000 0.00032 0.00032 1.86725 A16 2.19971 -0.00006 0.00000 -0.00110 -0.00110 2.19861 A17 1.86725 0.00003 0.00000 0.00010 0.00010 1.86734 A18 2.10141 0.00003 0.00000 0.00027 0.00027 2.10168 A19 1.92388 0.00000 0.00000 0.00011 0.00011 1.92399 A20 1.87393 -0.00004 0.00000 -0.00090 -0.00090 1.87304 A21 1.98045 0.00013 0.00000 0.00098 0.00097 1.98142 A22 1.85435 0.00004 0.00000 0.00068 0.00068 1.85503 A23 1.92091 -0.00010 0.00000 -0.00067 -0.00067 1.92024 A24 1.90537 -0.00004 0.00000 -0.00021 -0.00021 1.90516 A25 1.98167 -0.00009 0.00000 -0.00055 -0.00055 1.98112 A26 1.87277 -0.00001 0.00000 0.00007 0.00007 1.87284 A27 1.92467 0.00002 0.00000 -0.00053 -0.00053 1.92414 A28 1.90424 0.00008 0.00000 0.00101 0.00101 1.90525 A29 1.92009 0.00002 0.00000 0.00039 0.00039 1.92048 A30 1.85542 -0.00002 0.00000 -0.00036 -0.00036 1.85506 A31 2.35364 0.00000 0.00000 -0.00012 -0.00012 2.35352 A32 1.90356 -0.00004 0.00000 -0.00030 -0.00030 1.90326 A33 2.02598 0.00005 0.00000 0.00043 0.00043 2.02641 A34 2.35233 0.00020 0.00000 0.00157 0.00157 2.35390 A35 1.90352 -0.00004 0.00000 -0.00029 -0.00029 1.90323 A36 2.02733 -0.00016 0.00000 -0.00128 -0.00128 2.02605 A37 1.88335 0.00000 0.00000 0.00019 0.00019 1.88354 D1 0.00042 0.00002 0.00000 -0.00005 -0.00005 0.00037 D2 -2.97199 0.00003 0.00000 -0.00079 -0.00079 -2.97278 D3 2.97401 0.00000 0.00000 -0.00056 -0.00056 2.97345 D4 0.00160 0.00001 0.00000 -0.00129 -0.00129 0.00031 D5 0.02371 0.00002 0.00000 -0.00043 -0.00043 0.02329 D6 -2.70998 0.00003 0.00000 -0.00084 -0.00084 -2.71082 D7 -2.94921 0.00004 0.00000 0.00007 0.00007 -2.94914 D8 0.60028 0.00005 0.00000 -0.00034 -0.00034 0.59994 D9 2.94873 -0.00003 0.00000 0.00025 0.00025 2.94898 D10 -0.59937 0.00001 0.00000 -0.00005 -0.00004 -0.59941 D11 -0.02304 -0.00002 0.00000 -0.00047 -0.00047 -0.02351 D12 2.71205 0.00001 0.00000 -0.00077 -0.00077 2.71128 D13 2.73203 0.00000 0.00000 0.00387 0.00387 2.73589 D14 -1.53844 0.00002 0.00000 0.00423 0.00423 -1.53421 D15 0.56859 0.00003 0.00000 0.00395 0.00395 0.57253 D16 -0.79781 0.00001 0.00000 0.00345 0.00345 -0.79436 D17 1.21491 0.00003 0.00000 0.00381 0.00381 1.21872 D18 -2.96125 0.00004 0.00000 0.00353 0.00353 -2.95772 D19 -0.57938 -0.00002 0.00000 0.00421 0.00421 -0.57516 D20 1.52619 0.00001 0.00000 0.00519 0.00519 1.53138 D21 -2.74325 0.00000 0.00000 0.00452 0.00452 -2.73873 D22 2.95183 -0.00001 0.00000 0.00390 0.00390 2.95573 D23 -1.22579 0.00003 0.00000 0.00487 0.00487 -1.22091 D24 0.78796 0.00001 0.00000 0.00420 0.00421 0.79217 D25 0.00521 -0.00002 0.00000 -0.00472 -0.00472 0.00049 D26 -2.63420 -0.00003 0.00000 -0.00342 -0.00342 -2.63762 D27 2.64233 -0.00006 0.00000 -0.00408 -0.00407 2.63826 D28 0.00292 -0.00006 0.00000 -0.00277 -0.00277 0.00015 D29 -0.45990 -0.00002 0.00000 0.00216 0.00216 -0.45774 D30 2.67847 0.00004 0.00000 0.00268 0.00268 2.68115 D31 -3.13070 0.00000 0.00000 0.00147 0.00147 -3.12923 D32 0.00767 0.00007 0.00000 0.00200 0.00200 0.00967 D33 3.12440 0.00008 0.00000 0.00470 0.00470 3.12910 D34 -0.01261 0.00003 0.00000 0.00269 0.00269 -0.00993 D35 0.45102 0.00011 0.00000 0.00639 0.00639 0.45741 D36 -2.68599 0.00006 0.00000 0.00438 0.00438 -2.68161 D37 0.00735 -0.00001 0.00000 -0.00563 -0.00563 0.00172 D38 -2.08038 0.00000 0.00000 -0.00607 -0.00607 -2.08645 D39 2.17371 -0.00004 0.00000 -0.00643 -0.00643 2.16728 D40 -2.15770 -0.00003 0.00000 -0.00597 -0.00597 -2.16367 D41 2.03775 -0.00002 0.00000 -0.00641 -0.00641 2.03134 D42 0.00865 -0.00005 0.00000 -0.00677 -0.00677 0.00188 D43 2.09656 -0.00001 0.00000 -0.00628 -0.00628 2.09027 D44 0.00883 0.00001 0.00000 -0.00672 -0.00672 0.00210 D45 -2.02027 -0.00003 0.00000 -0.00708 -0.00709 -2.02736 D46 -0.01557 -0.00004 0.00000 -0.00031 -0.00031 -0.01588 D47 3.12348 0.00000 0.00000 0.00011 0.00011 3.12359 D48 0.01740 0.00001 0.00000 -0.00143 -0.00143 0.01597 D49 -3.12057 -0.00003 0.00000 -0.00302 -0.00302 -3.12359 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.015860 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-3.370473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907959 0.647120 -0.313552 2 1 0 1.377935 1.196608 -1.141837 3 6 0 0.939116 -0.748989 -0.283969 4 1 0 1.434208 -1.311538 -1.088517 5 6 0 0.159302 -1.403651 0.668675 6 1 0 0.010089 -2.494469 0.615252 7 6 0 0.099091 1.306099 0.611534 8 1 0 -0.098495 2.385939 0.512301 9 6 0 -1.726656 0.595063 -0.321810 10 1 0 -1.518748 1.223903 -1.190770 11 6 0 -1.695325 -0.814301 -0.292670 12 1 0 -1.458468 -1.468481 -1.135038 13 6 0 -0.042805 -0.784941 2.008840 14 1 0 -0.982806 -1.180149 2.481764 15 1 0 0.807304 -1.122767 2.665662 16 6 0 -0.075312 0.736371 1.977017 17 1 0 0.760358 1.137439 2.616597 18 1 0 -1.030795 1.110811 2.435581 19 6 0 -2.714412 1.029250 0.703143 20 6 0 -2.663835 -1.249327 0.750018 21 8 0 -3.138152 2.107291 1.087873 22 8 0 -3.040003 -2.328187 1.179452 23 8 0 -3.249565 -0.109852 1.337913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396770 2.171139 0.000000 4 H 2.171141 2.509344 1.099488 0.000000 5 C 2.393934 3.394756 1.394355 2.172923 0.000000 6 H 3.396826 4.310732 2.172186 2.516002 1.102271 7 C 1.394383 2.172957 2.393941 3.394810 2.711021 8 H 2.172205 2.516054 3.396831 4.310816 3.801567 9 C 2.635143 3.266923 2.985674 3.770150 2.921089 10 H 2.644069 2.897225 3.279586 3.893439 3.630073 11 C 2.985512 3.769585 2.635265 3.267200 2.170521 12 H 3.278809 3.892035 2.643936 2.897304 2.423792 13 C 2.889335 3.983943 2.494481 3.471670 1.489863 14 H 3.837668 4.934831 3.395433 4.313481 2.154450 15 H 3.466748 4.494682 2.976140 3.810839 2.118196 16 C 2.494293 3.471455 2.889190 3.983727 2.519226 17 H 2.974553 3.809295 3.464657 4.492152 3.257731 18 H 3.395808 4.313614 3.838666 4.935918 3.295574 19 C 3.781702 4.492134 4.181482 5.089242 3.765426 20 C 4.181556 5.088971 3.781630 4.491997 2.828522 21 O 4.524058 5.118202 5.163758 6.109954 4.834836 22 O 5.164100 6.109889 4.524253 5.118186 3.369156 23 O 4.537108 5.410153 4.536965 5.410115 3.707044 6 7 8 9 10 6 H 0.000000 7 C 3.801612 0.000000 8 H 4.882702 1.102245 0.000000 9 C 3.666003 2.170266 2.560056 0.000000 10 H 4.407420 2.423316 2.503578 1.092591 0.000000 11 C 2.560415 2.921234 3.665977 1.410014 2.234287 12 H 2.504562 3.629711 4.406792 2.234162 2.693635 13 C 2.206212 2.518937 3.506738 3.189310 4.056028 14 H 2.489406 3.293886 4.168666 3.400694 4.422013 15 H 2.592546 3.258895 4.215265 4.277486 5.078331 16 C 3.507139 1.489816 2.206129 2.833992 3.515121 17 H 4.214148 2.118017 2.593153 3.887628 4.438226 18 H 4.170741 2.154514 2.488803 2.890229 3.660780 19 C 4.455023 2.828575 2.952973 1.488190 2.248202 20 C 2.952696 3.766051 4.455630 2.329999 3.345856 21 O 5.595622 3.368760 3.106194 2.503270 2.931733 22 O 3.106290 4.835750 5.596477 3.538936 4.533158 23 O 4.102924 3.707565 4.103639 2.360263 3.341986 11 12 13 14 15 11 C 0.000000 12 H 1.092537 0.000000 13 C 2.833484 3.515011 0.000000 14 H 2.887734 3.659323 1.124032 0.000000 15 H 3.887163 4.438306 1.126156 1.800446 0.000000 16 C 3.190691 4.057017 1.521992 2.179762 2.170170 17 H 4.278260 5.078266 2.170250 2.903105 2.261227 18 H 3.404557 4.425492 2.179933 2.291928 2.901796 19 C 2.329992 3.345888 3.483334 3.323160 4.570026 20 C 1.488105 2.248194 2.944501 2.414453 3.966676 21 O 3.538834 4.533080 4.335245 4.170815 5.337538 22 O 2.503429 2.932101 3.471698 2.691852 4.296933 23 O 2.360236 3.342064 3.345026 2.755381 4.387152 16 17 18 19 20 16 C 0.000000 17 H 1.126172 0.000000 18 H 1.124026 1.800474 0.000000 19 C 2.945061 3.968254 2.417139 0.000000 20 C 3.485538 4.572294 3.328392 2.279620 0.000000 21 O 3.471452 4.298370 2.692627 1.220551 3.406759 22 O 4.337859 5.340290 4.176301 3.406650 1.220597 23 O 3.346704 4.389790 2.760042 1.409565 1.409647 21 22 23 21 O 0.000000 22 O 4.437509 0.000000 23 O 2.233977 2.233840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307087 0.696854 -0.663723 2 1 0 2.915819 1.252333 -1.391569 3 6 0 2.306401 -0.699916 -0.662747 4 1 0 2.914854 -1.257010 -1.389594 5 6 0 1.369792 -1.356033 0.135061 6 1 0 1.210478 -2.441868 0.032195 7 6 0 1.371336 1.354988 0.133480 8 1 0 1.213126 2.440832 0.029290 9 6 0 -0.291665 0.704736 -1.100073 10 1 0 0.066655 1.346303 -1.908624 11 6 0 -0.292360 -0.705278 -1.099820 12 1 0 0.065738 -1.347332 -1.908009 13 6 0 0.964395 -0.760379 1.439109 14 1 0 -0.047331 -1.143739 1.743896 15 1 0 1.689856 -1.130732 2.216780 16 6 0 0.966499 0.761611 1.438687 17 1 0 1.694604 1.130488 2.214609 18 1 0 -0.043494 1.148185 1.745132 19 6 0 -1.424409 1.140200 -0.238695 20 6 0 -1.425569 -1.139419 -0.238533 21 8 0 -1.884413 2.219496 0.097847 22 8 0 -1.887027 -2.218012 0.098441 23 8 0 -2.077229 0.000810 0.273641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201153 0.8809362 0.6754624 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 470.5677014239 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) = -0.504196801555E-01 A.U. after 13 cycles Convg = 0.4686D-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 -0.000012582 -0.000006800 -0.000002703 2 1 0.000002780 -0.000000034 0.000001116 3 6 -0.000001146 0.000006297 0.000000659 4 1 -0.000001794 0.000000507 -0.000001855 5 6 -0.000012424 0.000033640 0.000057186 6 1 -0.000003775 0.000021064 0.000012565 7 6 0.000016282 -0.000001112 0.000022198 8 1 -0.000003767 0.000001169 0.000003512 9 6 0.000000632 0.000115085 -0.000027240 10 1 0.000005625 -0.000000016 0.000002652 11 6 0.000032273 -0.000090889 -0.000040047 12 1 0.000013077 -0.000032907 -0.000012978 13 6 0.000007749 -0.000094170 -0.000029079 14 1 0.000017193 -0.000007177 0.000021860 15 1 0.000004425 -0.000001941 -0.000002260 16 6 0.000002871 0.000063391 -0.000066269 17 1 -0.000004119 -0.000005422 0.000007932 18 1 0.000000351 -0.000015818 -0.000008463 19 6 0.000008007 0.000064676 0.000014873 20 6 -0.000081044 -0.000120275 0.000099660 21 8 -0.000003305 -0.000025384 -0.000010325 22 8 0.000049206 0.000093143 -0.000078406 23 8 -0.000036515 0.000002975 0.000035410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120275 RMS 0.000039580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119451 RMS 0.000021621 Search for a saddle point. Step number 40 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.08637 0.00051 0.00387 0.00611 0.00810 Eigenvalues --- 0.00976 0.01208 0.01283 0.01567 0.01730 Eigenvalues --- 0.02361 0.02390 0.02553 0.02914 0.03272 Eigenvalues --- 0.03529 0.03634 0.03901 0.04002 0.04456 Eigenvalues --- 0.05154 0.06298 0.06536 0.06844 0.06992 Eigenvalues --- 0.07237 0.08205 0.09249 0.09618 0.09843 Eigenvalues --- 0.10233 0.11482 0.11587 0.12796 0.14015 Eigenvalues --- 0.14698 0.15961 0.19748 0.22980 0.23541 Eigenvalues --- 0.26847 0.28726 0.30087 0.30866 0.31647 Eigenvalues --- 0.33124 0.34268 0.34985 0.35770 0.36220 Eigenvalues --- 0.37125 0.38443 0.39959 0.40650 0.43179 Eigenvalues --- 0.44500 0.46707 0.48974 0.54976 0.61984 Eigenvalues --- 0.68176 0.91201 0.943771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.49063 0.44992 0.31211 0.21230 0.18642 D26 D36 D6 D29 D30 1 -0.15942 -0.15697 -0.12695 0.12570 0.12561 RFO step: Lambda0=4.317563945D-10 Lambda=-1.59195103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00535868 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R2 2.63951 0.00000 0.00000 -0.00008 -0.00008 2.63944 R3 2.63500 -0.00001 0.00000 -0.00016 -0.00016 2.63485 R4 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R5 2.63495 0.00001 0.00000 0.00023 0.00023 2.63518 R6 2.08299 -0.00001 0.00000 -0.00016 -0.00016 2.08283 R7 4.10169 0.00000 0.00000 -0.00287 -0.00288 4.09881 R8 4.58030 0.00001 0.00000 -0.00341 -0.00340 4.57690 R9 2.81543 -0.00007 0.00000 -0.00103 -0.00102 2.81441 R10 4.83848 -0.00001 0.00000 -0.00347 -0.00347 4.83501 R11 2.08294 0.00001 0.00000 0.00004 0.00004 2.08298 R12 4.10121 0.00000 0.00000 0.00270 0.00270 4.10391 R13 2.81534 -0.00003 0.00000 -0.00050 -0.00051 2.81484 R14 4.83781 -0.00001 0.00000 0.00269 0.00269 4.84050 R15 2.06470 0.00000 0.00000 -0.00012 -0.00012 2.06458 R16 2.66454 0.00011 0.00000 0.00087 0.00087 2.66541 R17 5.35547 0.00000 0.00000 -0.00152 -0.00152 5.35395 R18 5.46174 -0.00002 0.00000 -0.01263 -0.01263 5.44911 R19 2.81227 0.00004 0.00000 -0.00017 -0.00017 2.81211 R20 2.06460 0.00003 0.00000 0.00033 0.00033 2.06492 R21 5.35451 0.00000 0.00000 0.00120 0.00120 5.35570 R22 5.45703 0.00001 0.00000 0.01199 0.01199 5.46902 R23 2.81211 0.00005 0.00000 0.00093 0.00093 2.81304 R24 2.12411 0.00000 0.00000 -0.00008 -0.00008 2.12403 R25 2.12813 0.00000 0.00000 0.00009 0.00009 2.12821 R26 2.87615 0.00005 0.00000 0.00080 0.00080 2.87695 R27 4.56266 0.00003 0.00000 0.01158 0.01159 4.57424 R28 5.08686 -0.00001 0.00000 -0.00338 -0.00339 5.08348 R29 2.12816 0.00000 0.00000 -0.00012 -0.00012 2.12804 R30 2.12410 0.00000 0.00000 0.00002 0.00003 2.12413 R31 4.56773 0.00002 0.00000 -0.01186 -0.01186 4.55587 R32 2.30651 -0.00002 0.00000 -0.00015 -0.00015 2.30636 R33 2.66369 0.00005 0.00000 0.00063 0.00063 2.66432 R34 2.30659 -0.00012 0.00000 -0.00055 -0.00055 2.30604 R35 2.66385 0.00004 0.00000 -0.00018 -0.00018 2.66367 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10780 0.00000 0.00000 -0.00005 -0.00005 2.10775 A3 2.06152 -0.00001 0.00000 0.00008 0.00008 2.06159 A4 2.10128 0.00000 0.00000 0.00007 0.00007 2.10135 A5 2.06154 0.00001 0.00000 -0.00014 -0.00014 2.06140 A6 2.10779 0.00000 0.00000 0.00007 0.00007 2.10786 A7 2.10276 0.00001 0.00000 0.00029 0.00029 2.10305 A8 2.08916 0.00001 0.00000 -0.00057 -0.00058 2.08858 A9 2.02217 -0.00002 0.00000 -0.00051 -0.00050 2.02166 A10 2.10278 0.00001 0.00000 0.00000 0.00000 2.10278 A11 2.08892 -0.00001 0.00000 0.00106 0.00106 2.08997 A12 2.02214 0.00000 0.00000 -0.00006 -0.00006 2.02208 A13 2.19875 0.00000 0.00000 0.00047 0.00047 2.19922 A14 2.10150 0.00001 0.00000 0.00037 0.00037 2.10187 A15 1.86725 -0.00001 0.00000 0.00020 0.00020 1.86746 A16 2.19861 0.00002 0.00000 0.00055 0.00055 2.19916 A17 1.86734 -0.00002 0.00000 -0.00055 -0.00055 1.86680 A18 2.10168 0.00000 0.00000 -0.00071 -0.00071 2.10097 A19 1.92399 0.00000 0.00000 0.00069 0.00070 1.92469 A20 1.87304 0.00001 0.00000 -0.00007 -0.00007 1.87297 A21 1.98142 -0.00002 0.00000 -0.00084 -0.00086 1.98057 A22 1.85503 0.00000 0.00000 -0.00006 -0.00006 1.85496 A23 1.92024 0.00001 0.00000 0.00031 0.00031 1.92056 A24 1.90516 0.00000 0.00000 0.00000 0.00000 1.90516 A25 1.98112 0.00002 0.00000 0.00070 0.00069 1.98181 A26 1.87284 0.00000 0.00000 0.00099 0.00099 1.87383 A27 1.92414 0.00000 0.00000 -0.00027 -0.00026 1.92388 A28 1.90525 -0.00001 0.00000 -0.00042 -0.00042 1.90483 A29 1.92048 -0.00001 0.00000 -0.00103 -0.00103 1.91945 A30 1.85506 0.00001 0.00000 0.00004 0.00004 1.85510 A31 2.35352 0.00000 0.00000 0.00035 0.00035 2.35386 A32 1.90326 0.00001 0.00000 0.00013 0.00013 1.90339 A33 2.02641 -0.00001 0.00000 -0.00049 -0.00049 2.02592 A34 2.35390 -0.00005 0.00000 -0.00155 -0.00154 2.35235 A35 1.90323 0.00001 0.00000 0.00034 0.00034 1.90357 A36 2.02605 0.00004 0.00000 0.00120 0.00120 2.02725 A37 1.88354 0.00000 0.00000 -0.00012 -0.00012 1.88342 D1 0.00037 -0.00001 0.00000 -0.00170 -0.00170 -0.00133 D2 -2.97278 -0.00001 0.00000 -0.00167 -0.00167 -2.97445 D3 2.97345 0.00000 0.00000 -0.00147 -0.00147 2.97198 D4 0.00031 -0.00001 0.00000 -0.00144 -0.00145 -0.00114 D5 0.02329 0.00000 0.00000 0.00100 0.00100 0.02429 D6 -2.71082 -0.00001 0.00000 -0.00180 -0.00180 -2.71261 D7 -2.94914 -0.00001 0.00000 0.00076 0.00076 -2.94838 D8 0.59994 -0.00001 0.00000 -0.00203 -0.00203 0.59791 D9 2.94898 0.00001 0.00000 0.00074 0.00074 2.94973 D10 -0.59941 0.00000 0.00000 -0.00159 -0.00159 -0.60101 D11 -0.02351 0.00000 0.00000 0.00077 0.00077 -0.02274 D12 2.71128 -0.00001 0.00000 -0.00157 -0.00157 2.70972 D13 2.73589 0.00000 0.00000 0.00802 0.00802 2.74391 D14 -1.53421 0.00000 0.00000 0.00827 0.00827 -1.52594 D15 0.57253 0.00000 0.00000 0.00770 0.00770 0.58023 D16 -0.79436 0.00000 0.00000 0.00597 0.00597 -0.78839 D17 1.21872 0.00000 0.00000 0.00622 0.00622 1.22494 D18 -2.95772 0.00000 0.00000 0.00565 0.00565 -2.95207 D19 -0.57516 0.00001 0.00000 0.00813 0.00814 -0.56703 D20 1.53138 0.00000 0.00000 0.00873 0.00873 1.54010 D21 -2.73873 0.00001 0.00000 0.00918 0.00919 -2.72954 D22 2.95573 0.00000 0.00000 0.00547 0.00547 2.96120 D23 -1.22091 0.00000 0.00000 0.00606 0.00606 -1.21486 D24 0.79217 0.00001 0.00000 0.00652 0.00652 0.79868 D25 0.00049 0.00000 0.00000 -0.00592 -0.00591 -0.00543 D26 -2.63762 0.00000 0.00000 -0.00421 -0.00421 -2.64183 D27 2.63826 0.00001 0.00000 -0.00373 -0.00372 2.63454 D28 0.00015 0.00001 0.00000 -0.00202 -0.00202 -0.00187 D29 -0.45774 0.00001 0.00000 0.00495 0.00495 -0.45280 D30 2.68115 0.00000 0.00000 0.00349 0.00349 2.68464 D31 -3.12923 0.00000 0.00000 0.00287 0.00287 -3.12636 D32 0.00967 -0.00001 0.00000 0.00141 0.00141 0.01107 D33 3.12910 -0.00002 0.00000 0.00219 0.00219 3.13129 D34 -0.00993 0.00000 0.00000 0.00201 0.00201 -0.00792 D35 0.45741 -0.00002 0.00000 0.00335 0.00334 0.46075 D36 -2.68161 -0.00001 0.00000 0.00317 0.00316 -2.67845 D37 0.00172 0.00000 0.00000 -0.01028 -0.01029 -0.00856 D38 -2.08645 -0.00001 0.00000 -0.01170 -0.01170 -2.09815 D39 2.16728 0.00000 0.00000 -0.01092 -0.01092 2.15636 D40 -2.16367 0.00000 0.00000 -0.01082 -0.01082 -2.17449 D41 2.03134 0.00000 0.00000 -0.01223 -0.01223 2.01911 D42 0.00188 0.00000 0.00000 -0.01145 -0.01145 -0.00957 D43 2.09027 -0.00001 0.00000 -0.01092 -0.01092 2.07935 D44 0.00210 -0.00001 0.00000 -0.01233 -0.01233 -0.01023 D45 -2.02736 0.00000 0.00000 -0.01155 -0.01155 -2.03891 D46 -0.01588 0.00001 0.00000 -0.00014 -0.00014 -0.01602 D47 3.12359 0.00000 0.00000 -0.00129 -0.00129 3.12230 D48 0.01597 0.00000 0.00000 -0.00112 -0.00112 0.01485 D49 -3.12359 0.00001 0.00000 -0.00126 -0.00126 -3.12485 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.017618 0.001800 NO RMS Displacement 0.005359 0.001200 NO Predicted change in Energy=-7.920337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908314 0.647559 -0.312468 2 1 0 1.379209 1.198158 -1.139501 3 6 0 0.938344 -0.748585 -0.285352 4 1 0 1.432050 -1.310204 -1.091389 5 6 0 0.158892 -1.404140 0.667155 6 1 0 0.009016 -2.494737 0.612784 7 6 0 0.099721 1.305599 0.613403 8 1 0 -0.097497 2.385654 0.515539 9 6 0 -1.726298 0.595649 -0.323552 10 1 0 -1.515480 1.222777 -1.192967 11 6 0 -1.695394 -0.814112 -0.290989 12 1 0 -1.461026 -1.471047 -1.132132 13 6 0 -0.038955 -0.787961 2.008521 14 1 0 -0.974215 -1.187867 2.486762 15 1 0 0.816599 -1.121989 2.660276 16 6 0 -0.078647 0.733613 1.977137 17 1 0 0.751036 1.137970 2.622305 18 1 0 -1.038839 1.102140 2.430661 19 6 0 -2.714940 1.032834 0.699144 20 6 0 -2.663584 -1.245632 0.754155 21 8 0 -3.140672 2.111649 1.079221 22 8 0 -3.037498 -2.323589 1.186984 23 8 0 -3.250150 -0.104501 1.337760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099494 0.000000 3 C 1.396729 2.171115 0.000000 4 H 2.171141 2.509380 1.099481 0.000000 5 C 2.393901 3.394869 1.394477 2.173070 0.000000 6 H 3.396888 4.311080 2.172406 2.516416 1.102189 7 C 1.394301 2.172856 2.393892 3.394678 2.710919 8 H 2.172148 2.515942 3.396740 4.310580 3.801482 9 C 2.635146 3.266950 2.984751 3.767892 2.921404 10 H 2.642145 2.895287 3.275863 3.887704 3.628260 11 C 2.986007 3.771258 2.634559 3.266138 2.168997 12 H 3.282395 3.897647 2.644989 2.897830 2.421992 13 C 2.888775 3.983202 2.493694 3.470739 1.489323 14 H 3.840363 4.937763 3.396390 4.313728 2.154455 15 H 3.460768 4.487529 2.971695 3.806467 2.117716 16 C 2.494752 3.471970 2.889642 3.984375 2.518425 17 H 2.979619 3.814369 3.471115 4.499874 3.261223 18 H 3.394526 4.313031 3.835513 4.932498 3.290282 19 C 3.781502 4.491102 4.182004 5.088552 3.768126 20 C 4.180945 5.089422 3.781733 4.492707 2.828261 21 O 4.524892 5.117277 5.165401 6.109862 4.839184 22 O 5.161928 6.109217 4.522801 5.118085 3.366380 23 O 4.536702 5.409686 4.537930 5.410867 3.709493 6 7 8 9 10 6 H 0.000000 7 C 3.801419 0.000000 8 H 4.882522 1.102266 0.000000 9 C 3.665860 2.171695 2.561481 0.000000 10 H 4.405081 2.424604 2.506382 1.092527 0.000000 11 C 2.558578 2.921222 3.666369 1.410476 2.234916 12 H 2.500740 3.632161 4.410009 2.235041 2.695062 13 C 2.205327 2.519639 3.507742 3.193754 4.058659 14 H 2.487257 3.298513 4.174255 3.412393 4.432220 15 H 2.594003 3.255270 4.211772 4.280168 5.077795 16 C 3.505907 1.489548 2.205870 2.833189 3.514730 17 H 4.217266 2.118490 2.591367 3.887077 4.438534 18 H 4.164157 2.154099 2.490226 2.883544 3.656832 19 C 4.457707 2.829146 2.952091 1.488103 2.248303 20 C 2.953479 3.763568 4.452861 2.330295 3.347009 21 O 5.599723 3.371477 3.107046 2.503294 2.931583 22 O 3.104875 4.831371 5.592085 3.538773 4.534029 23 O 4.106213 3.706037 4.100748 2.360570 3.342951 11 12 13 14 15 11 C 0.000000 12 H 1.092710 0.000000 13 C 2.834117 3.514626 0.000000 14 H 2.894079 3.662454 1.123990 0.000000 15 H 3.887784 4.437542 1.126203 1.800407 0.000000 16 C 3.186490 4.054510 1.522415 2.180331 2.170576 17 H 4.275854 5.078975 2.170260 2.899031 2.261229 18 H 3.392707 4.415091 2.179553 2.291605 2.905533 19 C 2.330460 3.345937 3.491512 3.340241 4.578326 20 C 1.488598 2.248340 2.944753 2.420585 3.969919 21 O 3.539263 4.532881 4.346492 4.190646 5.349407 22 O 2.502832 2.930936 3.467613 2.690060 4.297500 23 O 2.360855 3.341972 3.350942 2.770156 4.395768 16 17 18 19 20 16 C 0.000000 17 H 1.126109 0.000000 18 H 1.124040 1.800462 0.000000 19 C 2.944968 3.965172 2.410865 0.000000 20 C 3.477785 4.564118 3.310967 2.279708 0.000000 21 O 3.475808 4.298203 2.695033 1.220471 3.406555 22 O 4.327311 5.328745 4.156560 3.406993 1.220305 23 O 3.342105 4.382154 2.745962 1.409897 1.409551 21 22 23 21 O 0.000000 22 O 4.437747 0.000000 23 O 2.233864 2.234347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303805 -0.710274 -0.659455 2 1 0 -2.910498 -1.273094 -1.383363 3 6 0 -2.309164 0.686422 -0.667517 4 1 0 -2.919129 1.236225 -1.398625 5 6 0 -1.376176 1.351620 0.127223 6 1 0 -1.221611 2.437472 0.018340 7 6 0 -1.365082 -1.359238 0.141620 8 1 0 -1.201756 -2.444943 0.043849 9 6 0 0.294529 -0.707809 -1.098377 10 1 0 -0.063533 -1.353060 -1.904019 11 6 0 0.289385 0.702654 -1.101312 12 1 0 -0.069050 1.341985 -1.911740 13 6 0 -0.971990 0.766577 1.435826 14 1 0 0.034096 1.161144 1.744792 15 1 0 -1.705550 1.133161 2.207730 16 6 0 -0.959575 -0.755776 1.441678 17 1 0 -1.679186 -1.127856 2.223878 18 1 0 0.056162 -1.130354 1.744062 19 6 0 1.429755 -1.136895 -0.237217 20 6 0 1.420438 1.142793 -0.239383 21 8 0 1.896146 -2.213326 0.099423 22 8 0 1.874958 2.224369 0.096398 23 8 0 2.077666 0.006316 0.273752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200485 0.8809380 0.6754274 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 470.5630566109 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) = -0.504167436951E-01 A.U. after 19 cycles Convg = 0.4704D-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 0.000057481 0.000011426 0.000015701 2 1 -0.000007927 -0.000000006 -0.000002830 3 6 0.000005381 -0.000012211 -0.000029130 4 1 0.000003496 0.000000084 0.000004311 5 6 0.000072670 -0.000176205 -0.000234892 6 1 0.000017368 -0.000074000 -0.000057357 7 6 -0.000089627 -0.000003763 -0.000117243 8 1 0.000008265 -0.000008181 0.000002993 9 6 0.000069585 -0.000390860 0.000104117 10 1 -0.000044097 -0.000025794 -0.000010672 11 6 -0.000191151 0.000364359 0.000136275 12 1 -0.000006757 0.000098076 0.000041401 13 6 -0.000025877 0.000386506 0.000181731 14 1 -0.000038646 0.000035684 -0.000048835 15 1 -0.000009941 0.000013238 0.000002595 16 6 -0.000042747 -0.000227884 0.000243892 17 1 0.000021816 0.000022272 -0.000028172 18 1 0.000042616 0.000069196 0.000071054 19 6 -0.000074309 -0.000250437 -0.000107481 20 6 0.000321394 0.000450447 -0.000356968 21 8 0.000015495 0.000113384 0.000048175 22 8 -0.000253876 -0.000371030 0.000236036 23 8 0.000149388 -0.000024301 -0.000094702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450447 RMS 0.000153767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000446847 RMS 0.000082427 Search for a saddle point. Step number 41 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.08512 0.00105 0.00335 0.00639 0.00808 Eigenvalues --- 0.00976 0.01204 0.01281 0.01561 0.01727 Eigenvalues --- 0.02349 0.02384 0.02548 0.02917 0.03281 Eigenvalues --- 0.03538 0.03622 0.03908 0.03997 0.04420 Eigenvalues --- 0.05148 0.06316 0.06538 0.06839 0.07016 Eigenvalues --- 0.07279 0.08196 0.09315 0.09633 0.09866 Eigenvalues --- 0.10266 0.11482 0.11591 0.12848 0.14012 Eigenvalues --- 0.14751 0.15962 0.19781 0.22995 0.23559 Eigenvalues --- 0.26861 0.28819 0.30118 0.30887 0.31672 Eigenvalues --- 0.33211 0.34298 0.34992 0.35776 0.36223 Eigenvalues --- 0.37161 0.38456 0.39968 0.40649 0.43211 Eigenvalues --- 0.44515 0.46753 0.49038 0.55450 0.61993 Eigenvalues --- 0.68182 0.91312 0.943911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48713 0.45357 0.30856 0.21660 0.18485 D26 D36 D6 D29 D12 1 -0.15935 -0.15504 -0.12745 0.12557 0.12455 RFO step: Lambda0=5.747635007D-10 Lambda=-6.21187260D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451078 RMS(Int)= 0.00001195 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R2 2.63944 0.00000 0.00000 0.00006 0.00006 2.63950 R3 2.63485 0.00004 0.00000 0.00014 0.00014 2.63499 R4 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R5 2.63518 -0.00002 0.00000 -0.00019 -0.00019 2.63499 R6 2.08283 0.00004 0.00000 0.00012 0.00012 2.08295 R7 4.09881 0.00001 0.00000 0.00260 0.00260 4.10141 R8 4.57690 -0.00004 0.00000 0.00277 0.00278 4.57968 R9 2.81441 0.00034 0.00000 0.00092 0.00092 2.81534 R10 4.83501 0.00005 0.00000 0.00297 0.00297 4.83798 R11 2.08298 -0.00003 0.00000 -0.00003 -0.00003 2.08295 R12 4.10391 -0.00004 0.00000 -0.00240 -0.00240 4.10151 R13 2.81484 0.00012 0.00000 0.00042 0.00041 2.81525 R14 4.84050 0.00005 0.00000 -0.00235 -0.00235 4.83814 R15 2.06458 -0.00001 0.00000 0.00010 0.00010 2.06468 R16 2.66541 -0.00041 0.00000 -0.00073 -0.00073 2.66469 R17 5.35395 -0.00001 0.00000 0.00115 0.00115 5.35510 R18 5.44911 0.00009 0.00000 0.01025 0.01025 5.45935 R19 2.81211 -0.00013 0.00000 0.00017 0.00017 2.81228 R20 2.06492 -0.00007 0.00000 -0.00026 -0.00026 2.06466 R21 5.35570 0.00001 0.00000 -0.00031 -0.00031 5.35539 R22 5.46902 -0.00003 0.00000 -0.00850 -0.00850 5.46052 R23 2.81304 -0.00019 0.00000 -0.00080 -0.00080 2.81224 R24 2.12403 0.00004 0.00000 0.00004 0.00004 2.12407 R25 2.12821 -0.00001 0.00000 -0.00006 -0.00006 2.12815 R26 2.87695 -0.00017 0.00000 -0.00067 -0.00067 2.87627 R27 4.57424 -0.00009 0.00000 -0.00727 -0.00726 4.56698 R28 5.08348 0.00010 0.00000 0.00658 0.00658 5.09005 R29 2.12804 0.00001 0.00000 0.00010 0.00010 2.12814 R30 2.12413 -0.00002 0.00000 -0.00004 -0.00004 2.12409 R31 4.55587 -0.00004 0.00000 0.00960 0.00960 4.56548 R32 2.30636 0.00011 0.00000 0.00013 0.00013 2.30649 R33 2.66432 -0.00017 0.00000 -0.00051 -0.00051 2.66381 R34 2.30604 0.00045 0.00000 0.00046 0.00047 2.30651 R35 2.66367 -0.00014 0.00000 0.00016 0.00016 2.66382 A1 2.10129 -0.00002 0.00000 -0.00001 -0.00001 2.10128 A2 2.10775 -0.00001 0.00000 0.00004 0.00004 2.10779 A3 2.06159 0.00003 0.00000 -0.00006 -0.00006 2.06153 A4 2.10135 0.00002 0.00000 -0.00006 -0.00006 2.10129 A5 2.06140 -0.00003 0.00000 0.00011 0.00011 2.06150 A6 2.10786 0.00001 0.00000 -0.00005 -0.00005 2.10780 A7 2.10305 -0.00004 0.00000 -0.00023 -0.00023 2.10282 A8 2.08858 -0.00005 0.00000 0.00043 0.00042 2.08900 A9 2.02166 0.00009 0.00000 0.00046 0.00046 2.02213 A10 2.10278 -0.00003 0.00000 0.00000 0.00000 2.10278 A11 2.08997 0.00005 0.00000 -0.00085 -0.00085 2.08912 A12 2.02208 -0.00002 0.00000 0.00000 0.00000 2.02208 A13 2.19922 -0.00003 0.00000 -0.00044 -0.00044 2.19878 A14 2.10187 -0.00002 0.00000 -0.00031 -0.00031 2.10156 A15 1.86746 0.00003 0.00000 -0.00019 -0.00019 1.86726 A16 2.19916 -0.00007 0.00000 -0.00043 -0.00043 2.19873 A17 1.86680 0.00006 0.00000 0.00048 0.00048 1.86728 A18 2.10097 0.00002 0.00000 0.00059 0.00059 2.10156 A19 1.92469 -0.00001 0.00000 -0.00050 -0.00050 1.92419 A20 1.87297 -0.00003 0.00000 -0.00004 -0.00004 1.87293 A21 1.98057 0.00007 0.00000 0.00072 0.00071 1.98128 A22 1.85496 0.00002 0.00000 0.00007 0.00007 1.85503 A23 1.92056 -0.00003 0.00000 -0.00023 -0.00023 1.92032 A24 1.90516 -0.00002 0.00000 -0.00004 -0.00004 1.90513 A25 1.98181 -0.00008 0.00000 -0.00057 -0.00058 1.98123 A26 1.87383 0.00000 0.00000 -0.00080 -0.00080 1.87303 A27 1.92388 0.00000 0.00000 0.00024 0.00024 1.92412 A28 1.90483 0.00005 0.00000 0.00032 0.00032 1.90515 A29 1.91945 0.00006 0.00000 0.00090 0.00090 1.92035 A30 1.85510 -0.00003 0.00000 -0.00009 -0.00009 1.85501 A31 2.35386 -0.00002 0.00000 -0.00030 -0.00030 2.35356 A32 1.90339 -0.00004 0.00000 -0.00011 -0.00011 1.90328 A33 2.02592 0.00005 0.00000 0.00041 0.00041 2.02633 A34 2.35235 0.00017 0.00000 0.00127 0.00127 2.35362 A35 1.90357 -0.00003 0.00000 -0.00028 -0.00029 1.90329 A36 2.02725 -0.00014 0.00000 -0.00098 -0.00098 2.02627 A37 1.88342 -0.00001 0.00000 0.00009 0.00009 1.88351 D1 -0.00133 0.00002 0.00000 0.00128 0.00128 -0.00006 D2 -2.97445 0.00003 0.00000 0.00129 0.00129 -2.97316 D3 2.97198 0.00001 0.00000 0.00107 0.00107 2.97305 D4 -0.00114 0.00002 0.00000 0.00109 0.00109 -0.00005 D5 0.02429 0.00001 0.00000 -0.00085 -0.00085 0.02343 D6 -2.71261 0.00003 0.00000 0.00155 0.00155 -2.71106 D7 -2.94838 0.00002 0.00000 -0.00064 -0.00064 -2.94902 D8 0.59791 0.00004 0.00000 0.00176 0.00176 0.59967 D9 2.94973 -0.00003 0.00000 -0.00066 -0.00066 2.94907 D10 -0.60101 0.00002 0.00000 0.00128 0.00128 -0.59973 D11 -0.02274 -0.00001 0.00000 -0.00064 -0.00064 -0.02338 D12 2.70972 0.00003 0.00000 0.00129 0.00129 2.71101 D13 2.74391 0.00000 0.00000 -0.00628 -0.00628 2.73763 D14 -1.52594 0.00000 0.00000 -0.00648 -0.00648 -1.53243 D15 0.58023 -0.00001 0.00000 -0.00611 -0.00611 0.57412 D16 -0.78839 0.00001 0.00000 -0.00458 -0.00459 -0.79298 D17 1.22494 0.00001 0.00000 -0.00479 -0.00479 1.22015 D18 -2.95207 0.00001 0.00000 -0.00442 -0.00442 -2.95649 D19 -0.56703 -0.00003 0.00000 -0.00659 -0.00659 -0.57361 D20 1.54010 -0.00002 0.00000 -0.00710 -0.00710 1.53300 D21 -2.72954 -0.00005 0.00000 -0.00753 -0.00753 -2.73707 D22 2.96120 -0.00001 0.00000 -0.00430 -0.00430 2.95689 D23 -1.21486 0.00000 0.00000 -0.00482 -0.00482 -1.21968 D24 0.79868 -0.00003 0.00000 -0.00524 -0.00524 0.79344 D25 -0.00543 0.00002 0.00000 0.00539 0.00539 -0.00004 D26 -2.64183 0.00000 0.00000 0.00389 0.00389 -2.63795 D27 2.63454 -0.00002 0.00000 0.00341 0.00342 2.63795 D28 -0.00187 -0.00004 0.00000 0.00191 0.00191 0.00004 D29 -0.45280 -0.00006 0.00000 -0.00432 -0.00432 -0.45711 D30 2.68464 0.00001 0.00000 -0.00305 -0.00305 2.68159 D31 -3.12636 -0.00002 0.00000 -0.00242 -0.00242 -3.12879 D32 0.01107 0.00005 0.00000 -0.00116 -0.00116 0.00991 D33 3.13129 0.00004 0.00000 -0.00263 -0.00263 3.12866 D34 -0.00792 0.00001 0.00000 -0.00207 -0.00207 -0.00999 D35 0.46075 0.00005 0.00000 -0.00367 -0.00368 0.45707 D36 -2.67845 0.00003 0.00000 -0.00312 -0.00312 -2.68157 D37 -0.00856 0.00002 0.00000 0.00822 0.00822 -0.00034 D38 -2.09815 0.00003 0.00000 0.00939 0.00939 -2.08875 D39 2.15636 0.00001 0.00000 0.00880 0.00880 2.16516 D40 -2.17449 0.00001 0.00000 0.00853 0.00853 -2.16596 D41 2.01911 0.00002 0.00000 0.00970 0.00970 2.02882 D42 -0.00957 0.00000 0.00000 0.00911 0.00911 -0.00046 D43 2.07935 0.00002 0.00000 0.00861 0.00861 2.08796 D44 -0.01023 0.00003 0.00000 0.00978 0.00978 -0.00045 D45 -2.03891 0.00000 0.00000 0.00919 0.00919 -2.02973 D46 -0.01602 -0.00004 0.00000 -0.00014 -0.00014 -0.01616 D47 3.12230 0.00001 0.00000 0.00085 0.00085 3.12315 D48 0.01485 0.00002 0.00000 0.00134 0.00134 0.01619 D49 -3.12485 0.00000 0.00000 0.00178 0.00178 -3.12308 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014556 0.001800 NO RMS Displacement 0.004512 0.001200 NO Predicted change in Energy=-3.111039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908010 0.647077 -0.313388 2 1 0 1.378162 1.196688 -1.141494 3 6 0 0.938902 -0.749038 -0.284158 4 1 0 1.433611 -1.311500 -1.089000 5 6 0 0.159210 -1.403746 0.668590 6 1 0 0.009772 -2.494508 0.615076 7 6 0 0.099216 1.305992 0.611795 8 1 0 -0.098242 2.385875 0.512741 9 6 0 -1.726583 0.595201 -0.322002 10 1 0 -1.518276 1.223794 -1.191032 11 6 0 -1.695353 -0.814235 -0.292446 12 1 0 -1.458640 -1.468804 -1.134599 13 6 0 -0.041899 -0.785309 2.008974 14 1 0 -0.980834 -1.181407 2.483221 15 1 0 0.809468 -1.122264 2.664637 16 6 0 -0.075842 0.736035 1.977047 17 1 0 0.758738 1.137835 2.617577 18 1 0 -1.032158 1.109438 2.434709 19 6 0 -2.714516 1.029765 0.702625 20 6 0 -2.664058 -1.248812 0.750346 21 8 0 -3.138565 2.107897 1.086722 22 8 0 -3.040448 -2.327609 1.179619 23 8 0 -3.249690 -0.109126 1.337898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396763 2.171134 0.000000 4 H 2.171141 2.509349 1.099487 0.000000 5 C 2.393921 3.394776 1.394378 2.172954 0.000000 6 H 3.396827 4.310795 2.172227 2.516089 1.102251 7 C 1.394375 2.172941 2.393941 3.394786 2.710996 8 H 2.172200 2.516034 3.396822 4.310769 3.801552 9 C 2.635118 3.266924 2.985502 3.769697 2.921177 10 H 2.643810 2.896988 3.279057 3.892527 3.629893 11 C 2.985527 3.769772 2.635075 3.266831 2.170372 12 H 3.279081 3.892600 2.643770 2.896885 2.423460 13 C 2.889191 3.983759 2.494342 3.471520 1.489812 14 H 3.838243 4.935459 3.395691 4.313611 2.154536 15 H 3.465387 4.493059 2.975137 3.809876 2.118082 16 C 2.494388 3.471545 2.889325 3.983904 2.519122 17 H 2.975514 3.810218 3.465951 4.493708 3.258469 18 H 3.395596 4.313523 3.838131 4.935330 3.294636 19 C 3.781723 4.492065 4.181548 5.089046 3.765824 20 C 4.181578 5.089112 3.781705 4.491994 2.828697 21 O 4.524276 5.118209 5.164022 6.109896 4.835472 22 O 5.164121 6.110019 4.524351 5.118233 3.369344 23 O 4.537076 5.410133 4.537054 5.410069 3.707373 6 7 8 9 10 6 H 0.000000 7 C 3.801553 0.000000 8 H 4.882651 1.102248 0.000000 9 C 3.665971 2.170425 2.560235 0.000000 10 H 4.407122 2.423474 2.503951 1.092582 0.000000 11 C 2.560149 2.921214 3.666032 1.410091 2.234362 12 H 2.503930 3.629917 4.407149 2.234328 2.693850 13 C 2.206124 2.519039 3.506893 3.190206 4.056627 14 H 2.489076 3.294828 4.169804 3.403197 4.424248 15 H 2.592926 3.258073 4.214455 4.277996 5.078244 16 C 3.506951 1.489768 2.206052 2.833798 3.515004 17 H 4.214840 2.118114 2.592750 3.887467 4.438207 18 H 4.169545 2.154450 2.489067 2.888966 3.659971 19 C 4.455323 2.828717 2.952961 1.488193 2.248237 20 C 2.952866 3.765886 4.455426 2.330059 3.345975 21 O 5.596124 3.369248 3.106491 2.503287 2.931746 22 O 3.106510 4.835593 5.596269 3.538915 4.533150 23 O 4.103244 3.707419 4.103357 2.360339 3.342148 11 12 13 14 15 11 C 0.000000 12 H 1.092573 0.000000 13 C 2.833951 3.515163 0.000000 14 H 2.889581 3.660535 1.124012 0.000000 15 H 3.887589 4.438310 1.126170 1.800442 0.000000 16 C 3.190102 4.056574 1.522058 2.179864 2.170214 17 H 4.278010 5.078401 2.170231 2.902249 2.261158 18 H 3.402605 4.423706 2.179891 2.291933 2.902575 19 C 2.330063 3.345961 3.484813 3.326478 4.571562 20 C 1.488174 2.248209 2.945284 2.416742 3.968111 21 O 3.538901 4.533122 4.337110 4.174390 5.339543 22 O 2.503309 2.931768 3.472436 2.693541 4.298835 23 O 2.360331 3.342128 3.346265 2.758488 4.389014 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124021 1.800432 0.000000 19 C 2.945001 3.967646 2.415946 0.000000 20 C 3.484721 4.571452 3.325886 2.279635 0.000000 21 O 3.472025 4.298082 2.692758 1.220540 3.406729 22 O 4.337130 5.339554 4.173939 3.406715 1.220551 23 O 3.346061 4.388620 2.757779 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437563 0.000000 23 O 2.233971 2.233943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306663 0.698269 -0.663542 2 1 0 2.915107 1.254516 -1.391044 3 6 0 2.306590 -0.698494 -0.663525 4 1 0 2.914931 -1.254833 -1.391041 5 6 0 1.370587 -1.355534 0.134276 6 1 0 1.211686 -2.441358 0.030866 7 6 0 1.370702 1.355462 0.134177 8 1 0 1.211939 2.441293 0.030650 9 6 0 -0.292076 0.704995 -1.099843 10 1 0 0.066147 1.346848 -1.908196 11 6 0 -0.292114 -0.705096 -1.099772 12 1 0 0.066054 -1.347002 -1.908096 13 6 0 0.965981 -0.760949 1.438999 14 1 0 -0.044654 -1.145966 1.745237 15 1 0 1.693220 -1.130327 2.215492 16 6 0 0.965796 0.761108 1.438861 17 1 0 1.692585 1.130831 2.215604 18 1 0 -0.045072 1.145967 1.744565 19 6 0 -1.425060 1.139834 -0.238460 20 6 0 -1.425141 -1.139801 -0.238411 21 8 0 -1.885846 2.218835 0.097918 22 8 0 -1.886108 -2.218728 0.097999 23 8 0 -2.077235 0.000053 0.274008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200774 0.8808439 0.6754088 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 470.5589116702 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) = -0.504198400552E-01 A.U. after 19 cycles Convg = 0.3074D-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 -0.000001464 -0.000001506 0.000000696 2 1 -0.000000030 0.000000066 -0.000000224 3 6 -0.000004085 0.000001855 0.000002082 4 1 0.000000848 0.000000207 0.000000361 5 6 -0.000003465 0.000015311 0.000028607 6 1 -0.000000452 0.000004444 0.000003851 7 6 0.000002308 0.000001887 0.000001209 8 1 -0.000001709 0.000000891 0.000000452 9 6 0.000000957 0.000025233 -0.000002522 10 1 -0.000000472 -0.000000132 0.000002469 11 6 0.000005651 -0.000017799 -0.000008527 12 1 0.000002226 -0.000006826 -0.000002916 13 6 0.000006285 -0.000031662 -0.000022483 14 1 -0.000005893 -0.000000631 -0.000008501 15 1 -0.000001174 -0.000001302 0.000000839 16 6 0.000000013 0.000011151 -0.000012719 17 1 0.000001983 -0.000000059 -0.000000752 18 1 0.000002006 -0.000002860 0.000004240 19 6 -0.000000750 0.000010751 0.000000298 20 6 -0.000015244 -0.000032056 0.000029104 21 8 0.000001288 -0.000010061 -0.000002861 22 8 0.000016338 0.000029016 -0.000015053 23 8 -0.000005166 0.000004082 0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032056 RMS 0.000010750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034711 RMS 0.000005701 Search for a saddle point. Step number 42 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.08464 0.00141 0.00377 0.00619 0.00785 Eigenvalues --- 0.00974 0.01187 0.01261 0.01526 0.01728 Eigenvalues --- 0.02359 0.02385 0.02549 0.02916 0.03271 Eigenvalues --- 0.03536 0.03626 0.03901 0.03995 0.04362 Eigenvalues --- 0.05141 0.06328 0.06541 0.06838 0.07025 Eigenvalues --- 0.07300 0.08204 0.09358 0.09672 0.09932 Eigenvalues --- 0.10283 0.11482 0.11594 0.12888 0.14006 Eigenvalues --- 0.14846 0.15962 0.19812 0.23015 0.23572 Eigenvalues --- 0.26893 0.28870 0.30160 0.30907 0.31694 Eigenvalues --- 0.33290 0.34338 0.34999 0.35784 0.36224 Eigenvalues --- 0.37187 0.38470 0.39971 0.40651 0.43255 Eigenvalues --- 0.44523 0.46757 0.49178 0.56150 0.61991 Eigenvalues --- 0.68189 0.91398 0.944011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.48725 0.45320 0.30754 0.21928 0.18292 D26 D36 D6 D29 D12 1 -0.15927 -0.15370 -0.12789 0.12622 0.12590 RFO step: Lambda0=2.436571778D-11 Lambda=-4.25541364D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029782 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63950 0.00000 0.00000 -0.00001 -0.00001 2.63949 R3 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R7 4.10141 0.00000 0.00000 0.00013 0.00013 4.10154 R8 4.57968 0.00001 0.00000 0.00020 0.00020 4.57988 R9 2.81534 -0.00003 0.00000 -0.00018 -0.00018 2.81516 R10 4.83798 0.00000 0.00000 0.00018 0.00018 4.83816 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10151 0.00000 0.00000 -0.00010 -0.00010 4.10141 R13 2.81525 0.00000 0.00000 -0.00002 -0.00002 2.81524 R14 4.83814 0.00000 0.00000 -0.00025 -0.00025 4.83789 R15 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R16 2.66469 0.00002 0.00000 0.00008 0.00008 2.66477 R17 5.35510 0.00000 0.00000 0.00028 0.00028 5.35538 R18 5.45935 0.00000 0.00000 0.00110 0.00110 5.46046 R19 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R20 2.06466 0.00000 0.00000 0.00002 0.00002 2.06469 R21 5.35539 0.00000 0.00000 -0.00026 -0.00026 5.35513 R22 5.46052 0.00000 0.00000 -0.00116 -0.00116 5.45936 R23 2.81224 0.00001 0.00000 0.00007 0.00007 2.81231 R24 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R25 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R26 2.87627 0.00001 0.00000 0.00009 0.00009 2.87636 R27 4.56698 0.00000 0.00000 -0.00152 -0.00152 4.56546 R28 5.09005 -0.00001 0.00000 -0.00139 -0.00139 5.08867 R29 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R30 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R31 4.56548 0.00001 0.00000 0.00128 0.00128 4.56675 R32 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R33 2.66381 0.00000 0.00000 0.00002 0.00002 2.66384 R34 2.30651 -0.00003 0.00000 -0.00007 -0.00007 2.30644 R35 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10779 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06151 A4 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10128 A5 2.06150 0.00000 0.00000 0.00004 0.00004 2.06154 A6 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A7 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A8 2.08900 0.00000 0.00000 0.00014 0.00014 2.08913 A9 2.02213 -0.00001 0.00000 -0.00007 -0.00007 2.02206 A10 2.10278 0.00000 0.00000 0.00007 0.00007 2.10285 A11 2.08912 -0.00001 0.00000 -0.00011 -0.00011 2.08901 A12 2.02208 0.00000 0.00000 0.00002 0.00002 2.02211 A13 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A14 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A15 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A16 2.19873 0.00001 0.00000 0.00009 0.00009 2.19882 A17 1.86728 0.00000 0.00000 -0.00003 -0.00003 1.86725 A18 2.10156 0.00000 0.00000 -0.00003 -0.00003 2.10153 A19 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A20 1.87293 0.00000 0.00000 0.00013 0.00013 1.87305 A21 1.98128 0.00000 0.00000 -0.00004 -0.00004 1.98124 A22 1.85503 0.00000 0.00000 -0.00002 -0.00002 1.85501 A23 1.92032 0.00000 0.00000 -0.00005 -0.00005 1.92027 A24 1.90513 0.00000 0.00000 0.00002 0.00002 1.90515 A25 1.98123 0.00000 0.00000 0.00004 0.00004 1.98127 A26 1.87303 0.00000 0.00000 -0.00007 -0.00007 1.87295 A27 1.92412 0.00000 0.00000 0.00008 0.00008 1.92419 A28 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92035 0.00000 0.00000 -0.00008 -0.00008 1.92027 A30 1.85501 0.00000 0.00000 0.00005 0.00005 1.85506 A31 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A32 1.90328 0.00000 0.00000 0.00002 0.00002 1.90331 A33 2.02633 0.00000 0.00000 -0.00004 -0.00004 2.02629 A34 2.35362 -0.00001 0.00000 -0.00012 -0.00012 2.35350 A35 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A36 2.02627 0.00001 0.00000 0.00010 0.00010 2.02637 A37 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D2 -2.97316 0.00000 0.00000 0.00007 0.00007 -2.97309 D3 2.97305 0.00000 0.00000 0.00012 0.00012 2.97317 D4 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D5 0.02343 0.00000 0.00000 0.00002 0.00002 0.02345 D6 -2.71106 0.00000 0.00000 0.00007 0.00007 -2.71099 D7 -2.94902 0.00000 0.00000 0.00001 0.00001 -2.94901 D8 0.59967 0.00000 0.00000 0.00006 0.00006 0.59973 D9 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D10 -0.59973 0.00000 0.00000 0.00012 0.00012 -0.59960 D11 -0.02338 0.00000 0.00000 -0.00007 -0.00007 -0.02345 D12 2.71101 0.00000 0.00000 0.00008 0.00008 2.71109 D13 2.73763 0.00000 0.00000 -0.00070 -0.00070 2.73694 D14 -1.53243 0.00000 0.00000 -0.00067 -0.00067 -1.53309 D15 0.57412 0.00000 0.00000 -0.00058 -0.00058 0.57354 D16 -0.79298 0.00000 0.00000 -0.00055 -0.00055 -0.79352 D17 1.22015 0.00000 0.00000 -0.00051 -0.00051 1.21963 D18 -2.95649 0.00000 0.00000 -0.00042 -0.00042 -2.95691 D19 -0.57361 0.00000 0.00000 -0.00052 -0.00052 -0.57413 D20 1.53300 0.00000 0.00000 -0.00056 -0.00056 1.53244 D21 -2.73707 0.00000 0.00000 -0.00051 -0.00051 -2.73757 D22 2.95689 0.00000 0.00000 -0.00048 -0.00048 2.95642 D23 -1.21968 0.00000 0.00000 -0.00052 -0.00052 -1.22019 D24 0.79344 0.00000 0.00000 -0.00047 -0.00047 0.79298 D25 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D26 -2.63795 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D27 2.63795 0.00000 0.00000 0.00001 0.00001 2.63796 D28 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D29 -0.45711 0.00000 0.00000 -0.00001 -0.00001 -0.45712 D30 2.68159 0.00000 0.00000 -0.00005 -0.00005 2.68154 D31 -3.12879 0.00000 0.00000 0.00000 0.00000 -3.12879 D32 0.00991 0.00000 0.00000 -0.00005 -0.00005 0.00987 D33 3.12866 0.00000 0.00000 0.00015 0.00015 3.12880 D34 -0.00999 0.00000 0.00000 0.00010 0.00010 -0.00989 D35 0.45707 -0.00001 0.00000 0.00007 0.00007 0.45715 D36 -2.68157 0.00000 0.00000 0.00002 0.00002 -2.68155 D37 -0.00034 0.00000 0.00000 0.00073 0.00073 0.00038 D38 -2.08875 0.00000 0.00000 0.00080 0.00080 -2.08795 D39 2.16516 0.00000 0.00000 0.00080 0.00080 2.16596 D40 -2.16596 0.00000 0.00000 0.00084 0.00084 -2.16512 D41 2.02882 0.00000 0.00000 0.00091 0.00091 2.02973 D42 -0.00046 0.00000 0.00000 0.00091 0.00091 0.00045 D43 2.08796 0.00000 0.00000 0.00087 0.00087 2.08883 D44 -0.00045 0.00000 0.00000 0.00095 0.00095 0.00050 D45 -2.02973 0.00000 0.00000 0.00095 0.00095 -2.02878 D46 -0.01616 0.00000 0.00000 0.00011 0.00011 -0.01606 D47 3.12315 0.00000 0.00000 0.00007 0.00007 3.12322 D48 0.01619 0.00000 0.00000 -0.00012 -0.00012 0.01607 D49 -3.12308 0.00000 0.00000 -0.00016 -0.00016 -3.12324 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.126643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,12) 2.4235 -DE/DX = 0.0 ! ! R9 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R10 R(6,11) 2.5601 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,9) 2.1704 -DE/DX = 0.0 ! ! R13 R(7,16) 1.4898 -DE/DX = 0.0 ! ! R14 R(8,9) 2.5602 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R17 R(9,16) 2.8338 -DE/DX = 0.0 ! ! R18 R(9,18) 2.889 -DE/DX = 0.0 ! ! R19 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R21 R(11,13) 2.834 -DE/DX = 0.0 ! ! R22 R(11,14) 2.8896 -DE/DX = 0.0 ! ! R23 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(13,14) 1.124 -DE/DX = 0.0 ! ! R25 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R26 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R27 R(14,20) 2.4167 -DE/DX = 0.0 ! ! R28 R(14,22) 2.6935 -DE/DX = 0.0 ! ! R29 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R30 R(16,18) 1.124 -DE/DX = 0.0 ! ! R31 R(18,19) 2.4159 -DE/DX = 0.0 ! ! R32 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R34 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R35 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1172 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3953 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1154 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7683 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4826 -DE/DX = 0.0 ! ! A8 A(3,5,13) 119.6908 -DE/DX = 0.0 ! ! A9 A(6,5,13) 115.8593 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.4806 -DE/DX = 0.0 ! ! A11 A(1,7,16) 119.6977 -DE/DX = 0.0 ! ! A12 A(8,7,16) 115.8567 -DE/DX = 0.0 ! ! A13 A(10,9,11) 125.9805 -DE/DX = 0.0 ! ! A14 A(10,9,19) 120.4108 -DE/DX = 0.0 ! ! A15 A(11,9,19) 106.9863 -DE/DX = 0.0 ! ! A16 A(9,11,12) 125.9778 -DE/DX = 0.0 ! ! A17 A(9,11,20) 106.9871 -DE/DX = 0.0 ! ! A18 A(12,11,20) 120.4104 -DE/DX = 0.0 ! ! A19 A(5,13,14) 110.2479 -DE/DX = 0.0 ! ! A20 A(5,13,15) 107.311 -DE/DX = 0.0 ! ! A21 A(5,13,16) 113.5191 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.2854 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0264 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1556 -DE/DX = 0.0 ! ! A25 A(7,16,13) 113.5159 -DE/DX = 0.0 ! ! A26 A(7,16,17) 107.3166 -DE/DX = 0.0 ! ! A27 A(7,16,18) 110.2437 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.1573 -DE/DX = 0.0 ! ! A29 A(13,16,18) 110.028 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2843 -DE/DX = 0.0 ! ! A31 A(9,19,21) 134.8493 -DE/DX = 0.0 ! ! A32 A(9,19,23) 109.0502 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A34 A(11,20,22) 134.8525 -DE/DX = 0.0 ! ! A35 A(11,20,23) 109.0504 -DE/DX = 0.0 ! ! A36 A(22,20,23) 116.0968 -DE/DX = 0.0 ! ! A37 A(19,23,20) 107.9173 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.3495 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.3433 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.3426 -DE/DX = 0.0 ! ! D6 D(2,1,7,16) -155.3326 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -168.9663 -DE/DX = 0.0 ! ! D8 D(3,1,7,16) 34.3585 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 168.9692 -DE/DX = 0.0 ! ! D10 D(1,3,5,13) -34.3618 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -1.3396 -DE/DX = 0.0 ! ! D12 D(4,3,5,13) 155.3294 -DE/DX = 0.0 ! ! D13 D(3,5,13,14) 156.8549 -DE/DX = 0.0 ! ! D14 D(3,5,13,15) -87.8016 -DE/DX = 0.0 ! ! D15 D(3,5,13,16) 32.8946 -DE/DX = 0.0 ! ! D16 D(6,5,13,14) -45.4342 -DE/DX = 0.0 ! ! D17 D(6,5,13,15) 69.9092 -DE/DX = 0.0 ! ! D18 D(6,5,13,16) -169.3945 -DE/DX = 0.0 ! ! D19 D(1,7,16,13) -32.8657 -DE/DX = 0.0 ! ! D20 D(1,7,16,17) 87.8345 -DE/DX = 0.0 ! ! D21 D(1,7,16,18) -156.8224 -DE/DX = 0.0 ! ! D22 D(8,7,16,13) 169.4176 -DE/DX = 0.0 ! ! D23 D(8,7,16,17) -69.8822 -DE/DX = 0.0 ! ! D24 D(8,7,16,18) 45.4608 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) -0.0021 -DE/DX = 0.0 ! ! D26 D(10,9,11,20) -151.1432 -DE/DX = 0.0 ! ! D27 D(19,9,11,12) 151.1436 -DE/DX = 0.0 ! ! D28 D(19,9,11,20) 0.0026 -DE/DX = 0.0 ! ! D29 D(10,9,19,21) -26.1905 -DE/DX = 0.0 ! ! D30 D(10,9,19,23) 153.6437 -DE/DX = 0.0 ! ! D31 D(11,9,19,21) -179.2663 -DE/DX = 0.0 ! ! D32 D(11,9,19,23) 0.568 -DE/DX = 0.0 ! ! D33 D(9,11,20,22) 179.2589 -DE/DX = 0.0 ! ! D34 D(9,11,20,23) -0.5723 -DE/DX = 0.0 ! ! D35 D(12,11,20,22) 26.1884 -DE/DX = 0.0 ! ! D36 D(12,11,20,23) -153.6428 -DE/DX = 0.0 ! ! D37 D(5,13,16,7) -0.0196 -DE/DX = 0.0 ! ! D38 D(5,13,16,17) -119.6768 -DE/DX = 0.0 ! ! D39 D(5,13,16,18) 124.0543 -DE/DX = 0.0 ! ! D40 D(14,13,16,7) -124.1003 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 116.2426 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) -0.0263 -DE/DX = 0.0 ! ! D43 D(15,13,16,7) 119.6313 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -0.0258 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -116.2947 -DE/DX = 0.0 ! ! D46 D(9,19,23,20) -0.926 -DE/DX = 0.0 ! ! D47 D(21,19,23,20) 178.9432 -DE/DX = 0.0 ! ! D48 D(11,20,23,19) 0.9276 -DE/DX = 0.0 ! ! D49 D(22,20,23,19) -178.9392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908010 0.647077 -0.313388 2 1 0 1.378162 1.196688 -1.141494 3 6 0 0.938902 -0.749038 -0.284158 4 1 0 1.433611 -1.311500 -1.089000 5 6 0 0.159210 -1.403746 0.668590 6 1 0 0.009772 -2.494508 0.615076 7 6 0 0.099216 1.305992 0.611795 8 1 0 -0.098242 2.385875 0.512741 9 6 0 -1.726583 0.595201 -0.322002 10 1 0 -1.518276 1.223794 -1.191032 11 6 0 -1.695353 -0.814235 -0.292446 12 1 0 -1.458640 -1.468804 -1.134599 13 6 0 -0.041899 -0.785309 2.008974 14 1 0 -0.980834 -1.181407 2.483221 15 1 0 0.809468 -1.122264 2.664637 16 6 0 -0.075842 0.736035 1.977047 17 1 0 0.758738 1.137835 2.617577 18 1 0 -1.032158 1.109438 2.434709 19 6 0 -2.714516 1.029765 0.702625 20 6 0 -2.664058 -1.248812 0.750346 21 8 0 -3.138565 2.107897 1.086722 22 8 0 -3.040448 -2.327609 1.179619 23 8 0 -3.249690 -0.109126 1.337898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396763 2.171134 0.000000 4 H 2.171141 2.509349 1.099487 0.000000 5 C 2.393921 3.394776 1.394378 2.172954 0.000000 6 H 3.396827 4.310795 2.172227 2.516089 1.102251 7 C 1.394375 2.172941 2.393941 3.394786 2.710996 8 H 2.172200 2.516034 3.396822 4.310769 3.801552 9 C 2.635118 3.266924 2.985502 3.769697 2.921177 10 H 2.643810 2.896988 3.279057 3.892527 3.629893 11 C 2.985527 3.769772 2.635075 3.266831 2.170372 12 H 3.279081 3.892600 2.643770 2.896885 2.423460 13 C 2.889191 3.983759 2.494342 3.471520 1.489812 14 H 3.838243 4.935459 3.395691 4.313611 2.154536 15 H 3.465387 4.493059 2.975137 3.809876 2.118082 16 C 2.494388 3.471545 2.889325 3.983904 2.519122 17 H 2.975514 3.810218 3.465951 4.493708 3.258469 18 H 3.395596 4.313523 3.838131 4.935330 3.294636 19 C 3.781723 4.492065 4.181548 5.089046 3.765824 20 C 4.181578 5.089112 3.781705 4.491994 2.828697 21 O 4.524276 5.118209 5.164022 6.109896 4.835472 22 O 5.164121 6.110019 4.524351 5.118233 3.369344 23 O 4.537076 5.410133 4.537054 5.410069 3.707373 6 7 8 9 10 6 H 0.000000 7 C 3.801553 0.000000 8 H 4.882651 1.102248 0.000000 9 C 3.665971 2.170425 2.560235 0.000000 10 H 4.407122 2.423474 2.503951 1.092582 0.000000 11 C 2.560149 2.921214 3.666032 1.410091 2.234362 12 H 2.503930 3.629917 4.407149 2.234328 2.693850 13 C 2.206124 2.519039 3.506893 3.190206 4.056627 14 H 2.489076 3.294828 4.169804 3.403197 4.424248 15 H 2.592926 3.258073 4.214455 4.277996 5.078244 16 C 3.506951 1.489768 2.206052 2.833798 3.515004 17 H 4.214840 2.118114 2.592750 3.887467 4.438207 18 H 4.169545 2.154450 2.489067 2.888966 3.659971 19 C 4.455323 2.828717 2.952961 1.488193 2.248237 20 C 2.952866 3.765886 4.455426 2.330059 3.345975 21 O 5.596124 3.369248 3.106491 2.503287 2.931746 22 O 3.106510 4.835593 5.596269 3.538915 4.533150 23 O 4.103244 3.707419 4.103357 2.360339 3.342148 11 12 13 14 15 11 C 0.000000 12 H 1.092573 0.000000 13 C 2.833951 3.515163 0.000000 14 H 2.889581 3.660535 1.124012 0.000000 15 H 3.887589 4.438310 1.126170 1.800442 0.000000 16 C 3.190102 4.056574 1.522058 2.179864 2.170214 17 H 4.278010 5.078401 2.170231 2.902249 2.261158 18 H 3.402605 4.423706 2.179891 2.291933 2.902575 19 C 2.330063 3.345961 3.484813 3.326478 4.571562 20 C 1.488174 2.248209 2.945284 2.416742 3.968111 21 O 3.538901 4.533122 4.337110 4.174390 5.339543 22 O 2.503309 2.931768 3.472436 2.693541 4.298835 23 O 2.360331 3.342128 3.346265 2.758488 4.389014 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124021 1.800432 0.000000 19 C 2.945001 3.967646 2.415946 0.000000 20 C 3.484721 4.571452 3.325886 2.279635 0.000000 21 O 3.472025 4.298082 2.692758 1.220540 3.406729 22 O 4.337130 5.339554 4.173939 3.406715 1.220551 23 O 3.346061 4.388620 2.757779 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437563 0.000000 23 O 2.233971 2.233943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306663 0.698269 -0.663542 2 1 0 2.915107 1.254516 -1.391044 3 6 0 2.306590 -0.698494 -0.663525 4 1 0 2.914931 -1.254833 -1.391041 5 6 0 1.370587 -1.355534 0.134276 6 1 0 1.211686 -2.441358 0.030866 7 6 0 1.370702 1.355462 0.134177 8 1 0 1.211939 2.441293 0.030650 9 6 0 -0.292076 0.704995 -1.099843 10 1 0 0.066147 1.346848 -1.908196 11 6 0 -0.292114 -0.705096 -1.099772 12 1 0 0.066054 -1.347002 -1.908096 13 6 0 0.965981 -0.760949 1.438999 14 1 0 -0.044654 -1.145966 1.745237 15 1 0 1.693220 -1.130327 2.215492 16 6 0 0.965796 0.761108 1.438861 17 1 0 1.692585 1.130831 2.215604 18 1 0 -0.045072 1.145967 1.744565 19 6 0 -1.425060 1.139834 -0.238460 20 6 0 -1.425141 -1.139801 -0.238411 21 8 0 -1.885846 2.218835 0.097918 22 8 0 -1.886108 -2.218728 0.097999 23 8 0 -2.077235 0.000053 0.274008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200774 0.8808439 0.6754088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44456 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148968 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080718 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861883 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080717 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861891 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892502 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897097 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892505 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263261 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264533 Mulliken atomic charges: 1 1 C -0.148966 2 H 0.140075 3 C -0.148968 4 H 0.140078 5 C -0.080718 6 H 0.138117 7 C -0.080717 8 H 0.138109 9 C -0.205197 10 H 0.170623 11 C -0.205171 12 H 0.170616 13 C -0.151508 14 H 0.107498 15 H 0.102890 16 C -0.151508 17 H 0.102903 18 H 0.107495 19 C 0.322701 20 C 0.322700 21 O -0.263261 22 O -0.263260 23 O -0.264533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 3 C -0.008890 5 C 0.057400 7 C 0.057392 9 C -0.034574 11 C -0.034555 13 C 0.058880 16 C 0.058890 19 C 0.322701 20 C 0.322700 21 O -0.263261 22 O -0.263260 23 O -0.264533 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0002 Z= -1.7788 Tot= 5.5641 N-N= 4.705589116702D+02 E-N=-7.441663779765D+02 KE=-1.462534415595D+02 1|1|UNPC-CH-135-28|FTS|RAM1|ZDO|C10H10O3|RS307|19-Feb-2010|0||# opt=(c alcfc,ts,noeigen) freq ram1 geom=connectivity||Title Card Required||0, 1|C,0.9080104061,0.647076879,-0.3133881595|H,1.3781615909,1.196687644, -1.1414939985|C,0.9389022161,-0.7490380323,-0.2841580686|H,1.433610774 7,-1.311499631,-1.0890002774|C,0.1592098538,-1.4037459146,0.6685896606 |H,0.0097716223,-2.4945076623,0.6150762892|C,0.0992162074,1.3059915293 ,0.6117954206|H,-0.0982422608,2.3858754581,0.512740964|C,-1.7265828563 ,0.5952007123,-0.3220020292|H,-1.5182763697,1.2237943276,-1.1910318803 |C,-1.6953527879,-0.8142346645,-0.2924459179|H,-1.4586402706,-1.468803 9101,-1.1345986271|C,-0.0418992864,-0.7853086743,2.0089743988|H,-0.980 834464,-1.1814068389,2.4832211888|H,0.8094678532,-1.1222637084,2.66463 67225|C,-0.0758416722,0.736035448,1.9770473282|H,0.7587384521,1.137835 3129,2.6175768288|H,-1.0321576023,1.1094376368,2.4347093127|C,-2.71451 60193,1.0297645451,0.7026245326|C,-2.6640575867,-1.2488123326,0.750346 1147|O,-3.1385647177,2.1078970152,1.086721532|O,-3.0404476585,-2.32760 85093,1.1796190241|O,-3.2496900641,-0.1091257799,1.3378976908||Version =IA32W-G09RevA.02|State=1-A|HF=-0.0504198|RMSD=3.074e-009|RMSF=1.075e- 005|Dipole=1.9330238,0.0212978,-1.0271662|PG=C01 [X(C10H10O3)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 14:44:28 2010. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: E:\Module 3\diels alder\maleic_TS_exo.chk Charge = 0 Multiplicity = 1 C,0,0.9080104061,0.647076879,-0.3133881595 H,0,1.3781615909,1.196687644,-1.1414939985 C,0,0.9389022161,-0.7490380323,-0.2841580686 H,0,1.4336107747,-1.311499631,-1.0890002774 C,0,0.1592098538,-1.4037459146,0.6685896606 H,0,0.0097716223,-2.4945076623,0.6150762892 C,0,0.0992162074,1.3059915293,0.6117954206 H,0,-0.0982422608,2.3858754581,0.512740964 C,0,-1.7265828563,0.5952007123,-0.3220020292 H,0,-1.5182763697,1.2237943276,-1.1910318803 C,0,-1.6953527879,-0.8142346645,-0.2924459179 H,0,-1.4586402706,-1.4688039101,-1.1345986271 C,0,-0.0418992864,-0.7853086743,2.0089743988 H,0,-0.980834464,-1.1814068389,2.4832211888 H,0,0.8094678532,-1.1222637084,2.6646367225 C,0,-0.0758416722,0.736035448,1.9770473282 H,0,0.7587384521,1.1378353129,2.6175768288 H,0,-1.0321576023,1.1094376368,2.4347093127 C,0,-2.7145160193,1.0297645451,0.7026245326 C,0,-2.6640575867,-1.2488123326,0.7503461147 O,0,-3.1385647177,2.1078970152,1.086721532 O,0,-3.0404476585,-2.3276085093,1.1796190241 O,0,-3.2496900641,-0.1091257799,1.3378976908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.4235 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.5601 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.1704 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(8,9) 2.5602 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R17 R(9,16) 2.8338 calculate D2E/DX2 analytically ! ! R18 R(9,18) 2.889 calculate D2E/DX2 analytically ! ! R19 R(9,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(11,13) 2.834 calculate D2E/DX2 analytically ! ! R22 R(11,14) 2.8896 calculate D2E/DX2 analytically ! ! R23 R(11,20) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R27 R(14,20) 2.4167 calculate D2E/DX2 analytically ! ! R28 R(14,22) 2.6935 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R30 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R31 R(18,19) 2.4159 calculate D2E/DX2 analytically ! ! R32 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R33 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R34 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R35 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7672 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1172 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3953 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1154 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7683 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.4826 calculate D2E/DX2 analytically ! ! A8 A(3,5,13) 119.6908 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 115.8593 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.4806 calculate D2E/DX2 analytically ! ! A11 A(1,7,16) 119.6977 calculate D2E/DX2 analytically ! ! A12 A(8,7,16) 115.8567 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 125.9805 calculate D2E/DX2 analytically ! ! A14 A(10,9,19) 120.4108 calculate D2E/DX2 analytically ! ! A15 A(11,9,19) 106.9863 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 125.9778 calculate D2E/DX2 analytically ! ! A17 A(9,11,20) 106.9871 calculate D2E/DX2 analytically ! ! A18 A(12,11,20) 120.4104 calculate D2E/DX2 analytically ! ! A19 A(5,13,14) 110.2479 calculate D2E/DX2 analytically ! ! A20 A(5,13,15) 107.311 calculate D2E/DX2 analytically ! ! A21 A(5,13,16) 113.5191 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.2854 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.0264 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.1556 calculate D2E/DX2 analytically ! ! A25 A(7,16,13) 113.5159 calculate D2E/DX2 analytically ! ! A26 A(7,16,17) 107.3166 calculate D2E/DX2 analytically ! ! A27 A(7,16,18) 110.2437 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.1573 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 110.028 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.2843 calculate D2E/DX2 analytically ! ! A31 A(9,19,21) 134.8493 calculate D2E/DX2 analytically ! ! A32 A(9,19,23) 109.0502 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 116.1003 calculate D2E/DX2 analytically ! ! A34 A(11,20,22) 134.8525 calculate D2E/DX2 analytically ! ! A35 A(11,20,23) 109.0504 calculate D2E/DX2 analytically ! ! A36 A(22,20,23) 116.0968 calculate D2E/DX2 analytically ! ! A37 A(19,23,20) 107.9173 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0032 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.3495 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.3433 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 1.3426 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,16) -155.3326 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -168.9663 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,16) 34.3585 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 168.9692 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,13) -34.3618 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -1.3396 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,13) 155.3294 calculate D2E/DX2 analytically ! ! D13 D(3,5,13,14) 156.8549 calculate D2E/DX2 analytically ! ! D14 D(3,5,13,15) -87.8016 calculate D2E/DX2 analytically ! ! D15 D(3,5,13,16) 32.8946 calculate D2E/DX2 analytically ! ! D16 D(6,5,13,14) -45.4342 calculate D2E/DX2 analytically ! ! D17 D(6,5,13,15) 69.9092 calculate D2E/DX2 analytically ! ! D18 D(6,5,13,16) -169.3945 calculate D2E/DX2 analytically ! ! D19 D(1,7,16,13) -32.8657 calculate D2E/DX2 analytically ! ! D20 D(1,7,16,17) 87.8345 calculate D2E/DX2 analytically ! ! D21 D(1,7,16,18) -156.8224 calculate D2E/DX2 analytically ! ! D22 D(8,7,16,13) 169.4176 calculate D2E/DX2 analytically ! ! D23 D(8,7,16,17) -69.8822 calculate D2E/DX2 analytically ! ! D24 D(8,7,16,18) 45.4608 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) -0.0021 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,20) -151.1432 calculate D2E/DX2 analytically ! ! D27 D(19,9,11,12) 151.1436 calculate D2E/DX2 analytically ! ! D28 D(19,9,11,20) 0.0026 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,21) -26.1905 calculate D2E/DX2 analytically ! ! D30 D(10,9,19,23) 153.6437 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,21) -179.2663 calculate D2E/DX2 analytically ! ! D32 D(11,9,19,23) 0.568 calculate D2E/DX2 analytically ! ! D33 D(9,11,20,22) 179.2589 calculate D2E/DX2 analytically ! ! D34 D(9,11,20,23) -0.5723 calculate D2E/DX2 analytically ! ! D35 D(12,11,20,22) 26.1884 calculate D2E/DX2 analytically ! ! D36 D(12,11,20,23) -153.6428 calculate D2E/DX2 analytically ! ! D37 D(5,13,16,7) -0.0196 calculate D2E/DX2 analytically ! ! D38 D(5,13,16,17) -119.6768 calculate D2E/DX2 analytically ! ! D39 D(5,13,16,18) 124.0543 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,7) -124.1003 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 116.2426 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) -0.0263 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,7) 119.6313 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -0.0258 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) -116.2947 calculate D2E/DX2 analytically ! ! D46 D(9,19,23,20) -0.926 calculate D2E/DX2 analytically ! ! D47 D(21,19,23,20) 178.9432 calculate D2E/DX2 analytically ! ! D48 D(11,20,23,19) 0.9276 calculate D2E/DX2 analytically ! ! D49 D(22,20,23,19) -178.9392 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 0.908010 0.647077 -0.313388 2 1 0 1.378162 1.196688 -1.141494 3 6 0 0.938902 -0.749038 -0.284158 4 1 0 1.433611 -1.311500 -1.089000 5 6 0 0.159210 -1.403746 0.668590 6 1 0 0.009772 -2.494508 0.615076 7 6 0 0.099216 1.305992 0.611795 8 1 0 -0.098242 2.385875 0.512741 9 6 0 -1.726583 0.595201 -0.322002 10 1 0 -1.518276 1.223794 -1.191032 11 6 0 -1.695353 -0.814235 -0.292446 12 1 0 -1.458640 -1.468804 -1.134599 13 6 0 -0.041899 -0.785309 2.008974 14 1 0 -0.980834 -1.181407 2.483221 15 1 0 0.809468 -1.122264 2.664637 16 6 0 -0.075842 0.736035 1.977047 17 1 0 0.758738 1.137835 2.617577 18 1 0 -1.032158 1.109438 2.434709 19 6 0 -2.714516 1.029765 0.702625 20 6 0 -2.664058 -1.248812 0.750346 21 8 0 -3.138565 2.107897 1.086722 22 8 0 -3.040448 -2.327609 1.179619 23 8 0 -3.249690 -0.109126 1.337898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099488 0.000000 3 C 1.396763 2.171134 0.000000 4 H 2.171141 2.509349 1.099487 0.000000 5 C 2.393921 3.394776 1.394378 2.172954 0.000000 6 H 3.396827 4.310795 2.172227 2.516089 1.102251 7 C 1.394375 2.172941 2.393941 3.394786 2.710996 8 H 2.172200 2.516034 3.396822 4.310769 3.801552 9 C 2.635118 3.266924 2.985502 3.769697 2.921177 10 H 2.643810 2.896988 3.279057 3.892527 3.629893 11 C 2.985527 3.769772 2.635075 3.266831 2.170372 12 H 3.279081 3.892600 2.643770 2.896885 2.423460 13 C 2.889191 3.983759 2.494342 3.471520 1.489812 14 H 3.838243 4.935459 3.395691 4.313611 2.154536 15 H 3.465387 4.493059 2.975137 3.809876 2.118082 16 C 2.494388 3.471545 2.889325 3.983904 2.519122 17 H 2.975514 3.810218 3.465951 4.493708 3.258469 18 H 3.395596 4.313523 3.838131 4.935330 3.294636 19 C 3.781723 4.492065 4.181548 5.089046 3.765824 20 C 4.181578 5.089112 3.781705 4.491994 2.828697 21 O 4.524276 5.118209 5.164022 6.109896 4.835472 22 O 5.164121 6.110019 4.524351 5.118233 3.369344 23 O 4.537076 5.410133 4.537054 5.410069 3.707373 6 7 8 9 10 6 H 0.000000 7 C 3.801553 0.000000 8 H 4.882651 1.102248 0.000000 9 C 3.665971 2.170425 2.560235 0.000000 10 H 4.407122 2.423474 2.503951 1.092582 0.000000 11 C 2.560149 2.921214 3.666032 1.410091 2.234362 12 H 2.503930 3.629917 4.407149 2.234328 2.693850 13 C 2.206124 2.519039 3.506893 3.190206 4.056627 14 H 2.489076 3.294828 4.169804 3.403197 4.424248 15 H 2.592926 3.258073 4.214455 4.277996 5.078244 16 C 3.506951 1.489768 2.206052 2.833798 3.515004 17 H 4.214840 2.118114 2.592750 3.887467 4.438207 18 H 4.169545 2.154450 2.489067 2.888966 3.659971 19 C 4.455323 2.828717 2.952961 1.488193 2.248237 20 C 2.952866 3.765886 4.455426 2.330059 3.345975 21 O 5.596124 3.369248 3.106491 2.503287 2.931746 22 O 3.106510 4.835593 5.596269 3.538915 4.533150 23 O 4.103244 3.707419 4.103357 2.360339 3.342148 11 12 13 14 15 11 C 0.000000 12 H 1.092573 0.000000 13 C 2.833951 3.515163 0.000000 14 H 2.889581 3.660535 1.124012 0.000000 15 H 3.887589 4.438310 1.126170 1.800442 0.000000 16 C 3.190102 4.056574 1.522058 2.179864 2.170214 17 H 4.278010 5.078401 2.170231 2.902249 2.261158 18 H 3.402605 4.423706 2.179891 2.291933 2.902575 19 C 2.330063 3.345961 3.484813 3.326478 4.571562 20 C 1.488174 2.248209 2.945284 2.416742 3.968111 21 O 3.538901 4.533122 4.337110 4.174390 5.339543 22 O 2.503309 2.931768 3.472436 2.693541 4.298835 23 O 2.360331 3.342128 3.346265 2.758488 4.389014 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124021 1.800432 0.000000 19 C 2.945001 3.967646 2.415946 0.000000 20 C 3.484721 4.571452 3.325886 2.279635 0.000000 21 O 3.472025 4.298082 2.692758 1.220540 3.406729 22 O 4.337130 5.339554 4.173939 3.406715 1.220551 23 O 3.346061 4.388620 2.757779 1.409629 1.409634 21 22 23 21 O 0.000000 22 O 4.437563 0.000000 23 O 2.233971 2.233943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306663 0.698269 -0.663542 2 1 0 2.915107 1.254516 -1.391044 3 6 0 2.306590 -0.698494 -0.663525 4 1 0 2.914931 -1.254833 -1.391041 5 6 0 1.370587 -1.355534 0.134276 6 1 0 1.211686 -2.441358 0.030866 7 6 0 1.370702 1.355462 0.134177 8 1 0 1.211939 2.441293 0.030650 9 6 0 -0.292076 0.704995 -1.099843 10 1 0 0.066147 1.346848 -1.908196 11 6 0 -0.292114 -0.705096 -1.099772 12 1 0 0.066054 -1.347002 -1.908096 13 6 0 0.965981 -0.760949 1.438999 14 1 0 -0.044654 -1.145966 1.745237 15 1 0 1.693220 -1.130327 2.215492 16 6 0 0.965796 0.761108 1.438861 17 1 0 1.692585 1.130831 2.215604 18 1 0 -0.045072 1.145967 1.744565 19 6 0 -1.425060 1.139834 -0.238460 20 6 0 -1.425141 -1.139801 -0.238411 21 8 0 -1.885846 2.218835 0.097918 22 8 0 -1.886108 -2.218728 0.097999 23 8 0 -2.077235 0.000053 0.274008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200774 0.8808439 0.6754088 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 470.5589116702 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: E:\Module 3\diels alder\maleic_TS_ exo.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) = -0.504198400569E-01 A.U. after 2 cycles Convg = 0.6114D-09 -V/T = 0.9997 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr 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 -- -1.55556 -1.45666 -1.44456 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148968 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080718 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861883 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080717 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861891 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892502 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151508 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897097 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892505 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263261 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264533 Mulliken atomic charges: 1 1 C -0.148966 2 H 0.140075 3 C -0.148968 4 H 0.140078 5 C -0.080718 6 H 0.138117 7 C -0.080717 8 H 0.138109 9 C -0.205197 10 H 0.170623 11 C -0.205171 12 H 0.170616 13 C -0.151508 14 H 0.107498 15 H 0.102890 16 C -0.151508 17 H 0.102903 18 H 0.107495 19 C 0.322701 20 C 0.322700 21 O -0.263261 22 O -0.263260 23 O -0.264533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 3 C -0.008890 5 C 0.057400 7 C 0.057392 9 C -0.034574 11 C -0.034555 13 C 0.058880 16 C 0.058890 19 C 0.322701 20 C 0.322700 21 O -0.263261 22 O -0.263260 23 O -0.264533 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157084 2 H 0.140652 3 C -0.157080 4 H 0.140656 5 C -0.119474 6 H 0.098370 7 C -0.119445 8 H 0.098357 9 C -0.136079 10 H 0.094449 11 C -0.136037 12 H 0.094442 13 C -0.063154 14 H 0.057113 15 H 0.058126 16 C -0.063177 17 H 0.058149 18 H 0.057113 19 C 1.154999 20 C 1.154987 21 O -0.718152 22 O -0.718154 23 O -0.819596 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016433 2 H 0.000000 3 C -0.016424 4 H 0.000000 5 C -0.021104 6 H 0.000000 7 C -0.021088 8 H 0.000000 9 C -0.041630 10 H 0.000000 11 C -0.041595 12 H 0.000000 13 C 0.052086 14 H 0.000000 15 H 0.000000 16 C 0.052084 17 H 0.000000 18 H 0.000000 19 C 1.154999 20 C 1.154987 21 O -0.718152 22 O -0.718154 23 O -0.819596 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0002 Z= -1.7788 Tot= 5.5641 N-N= 4.705589116702D+02 E-N=-7.441663779595D+02 KE=-1.462534415739D+02 Exact polarizability: 112.810 0.001 122.737 -7.071 0.000 70.265 Approx polarizability: 87.613 0.001 117.866 -8.109 0.000 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1848 -1.2877 -0.9924 -0.0047 0.2929 1.3716 Low frequencies --- 2.4614 60.8747 123.8805 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337492 16.5270505 8.9822242 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1848 60.8747 123.8805 Red. masses -- 7.0433 4.4891 7.1647 Frc consts -- 2.7374 0.0098 0.0648 IR Inten -- 96.9122 0.5530 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 5 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 6 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 7 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 10 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 11 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 12 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 18 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2200 167.5065 218.9100 Red. masses -- 8.3638 14.4037 4.4305 Frc consts -- 0.0955 0.2381 0.1251 IR Inten -- 4.1497 0.3672 0.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 4 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 10 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 11 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 12 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 17 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 18 1 0.24 -0.01 0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7537 257.8089 359.4442 Red. masses -- 3.8325 1.9115 3.0029 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3475 0.1320 2.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 3 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 4 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 5 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 6 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 7 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 8 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 9 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 11 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 12 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 18 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6483 446.5914 500.8187 Red. masses -- 11.0344 7.0445 2.1240 Frc consts -- 0.9921 0.8278 0.3139 IR Inten -- 19.5828 0.0296 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 3 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 4 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 5 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 6 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 7 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 8 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 9 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 10 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 11 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 12 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 13 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 14 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 15 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 16 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 18 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 21 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 22 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9293 581.9261 601.5123 Red. masses -- 6.2301 5.5739 5.5634 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4589 0.4705 1.3386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 4 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 5 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 6 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 7 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 8 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 9 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 10 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 11 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 12 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 13 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 15 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 17 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 19 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 23 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2517 698.1013 734.5411 Red. masses -- 6.7830 12.1762 6.0657 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2671 0.8746 4.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 2 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 3 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 0.07 0.06 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 5 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 6 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 7 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 8 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 9 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 10 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 11 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 12 1 0.29 0.08 0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 13 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 16 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 18 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 22 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 23 8 0.13 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5553 802.3428 819.7625 Red. masses -- 5.8261 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5772 72.0901 0.3789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 4 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 5 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 6 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 7 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 8 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 9 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 10 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 11 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 12 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 17 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 18 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5833 891.9283 971.0765 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2848 13.6387 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 3 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 4 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 5 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 6 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 7 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 8 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 9 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 10 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 11 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 12 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 18 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 19 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7614 984.8491 996.8595 Red. masses -- 1.3221 1.4603 2.0542 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0541 2.7328 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 3 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 4 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 5 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 6 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 7 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 8 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 10 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 11 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 12 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 13 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 18 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1292 1063.8660 1068.9960 Red. masses -- 1.6382 2.0732 2.1180 Frc consts -- 1.0827 1.3825 1.4260 IR Inten -- 0.0568 1.9132 19.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 3 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 4 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 5 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 6 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 7 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 8 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 10 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 11 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 12 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 18 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9837 1099.5999 1101.8165 Red. masses -- 1.1729 5.1491 1.6997 Frc consts -- 0.8301 3.6682 1.2158 IR Inten -- 3.2155 2.8563 9.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 4 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 5 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 6 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 7 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 8 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 9 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 10 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 11 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 12 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 18 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 22 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6094 1167.5037 1182.3499 Red. masses -- 1.1603 1.1565 1.2250 Frc consts -- 0.9209 0.9288 1.0090 IR Inten -- 1.3471 3.2277 0.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 3 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 4 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 5 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 6 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 7 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 8 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 11 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 13 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 0.09 -0.38 -0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 16 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.39 -0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 18 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 19 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.7036 1203.0909 1208.2738 Red. masses -- 1.4766 1.5010 2.0291 Frc consts -- 1.2501 1.2801 1.7454 IR Inten -- 91.9099 0.8582 162.8592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 3 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 4 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 5 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 6 1 -0.31 -0.01 0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 7 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 8 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 9 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 10 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 11 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 12 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 13 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 18 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 19 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7581 1304.0013 1335.8863 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2008 0.0546 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 3 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 4 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 5 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 6 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 7 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 8 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 9 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 10 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 11 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 12 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 18 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 19 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5569 1401.5325 1409.4346 Red. masses -- 8.1487 1.1166 3.4995 Frc consts -- 9.2969 1.2923 4.0959 IR Inten -- 220.3956 5.3827 1.5456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 5 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 6 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 7 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 8 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 9 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 11 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.08 -0.18 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 18 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1891 1442.3488 1470.7710 Red. masses -- 1.1216 2.2873 6.0525 Frc consts -- 1.3235 2.8036 7.7140 IR Inten -- 3.2194 2.8755 95.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 3 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 4 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 5 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 6 1 0.00 0.01 -0.01 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 7 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 8 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 10 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 12 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.23 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 18 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1105 1665.7112 1691.7473 Red. masses -- 4.5780 9.5868 8.3903 Frc consts -- 6.4311 15.6719 14.1481 IR Inten -- 1.8987 14.3250 17.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 3 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 4 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 5 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 6 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 7 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 8 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 9 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 10 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 11 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 12 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 18 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6050 2175.9838 2980.7317 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1392 35.9063 5.6898 IR Inten -- 632.3336 202.3434 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 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 0.01 0.00 0.00 0.00 0.00 4 1 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 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 18 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 19 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4074 3071.9483 3073.1858 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0970 11.7112 4.7069 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 1 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 1 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.30 0.14 0.30 18 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.49 0.17 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1999 3166.3677 3186.6608 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6949 4.6782 32.5257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 2 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 4 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 6 1 0.10 0.69 0.07 -0.10 -0.67 -0.07 -0.02 -0.11 -0.01 7 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 8 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8607 3224.5146 3230.6122 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2480 46.3230 82.8221 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 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.24 0.42 0.52 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.202222048.877512672.07246 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88084 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.2 (Joules/Mol) 116.27777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.24 200.31 241.00 314.96 (Kelvin) 337.76 370.93 517.16 562.06 642.54 720.57 798.42 837.26 865.44 970.10 1004.41 1056.84 1110.09 1154.39 1179.45 1262.64 1283.28 1397.16 1405.34 1416.98 1434.26 1523.85 1530.66 1538.04 1576.87 1582.08 1585.27 1669.86 1679.78 1701.14 1724.66 1730.98 1738.43 1788.05 1876.16 1922.04 2002.14 2016.49 2027.86 2036.14 2075.22 2116.11 2221.63 2396.58 2434.04 3019.42 3130.75 4288.60 4321.23 4419.84 4421.62 4554.01 4555.69 4584.89 4599.56 4639.35 4648.12 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165065D-68 -68.782344 -158.377200 Total V=0 0.281678D+17 16.449753 37.876957 Vib (Bot) 0.173499D-82 -82.760702 -190.563559 Vib (Bot) 1 0.339191D+01 0.530445 1.221394 Vib (Bot) 2 0.164813D+01 0.216991 0.499641 Vib (Bot) 3 0.146084D+01 0.164603 0.379013 Vib (Bot) 4 0.120407D+01 0.080650 0.185704 Vib (Bot) 5 0.903997D+00 -0.043833 -0.100930 Vib (Bot) 6 0.837240D+00 -0.077150 -0.177644 Vib (Bot) 7 0.754203D+00 -0.122512 -0.282093 Vib (Bot) 8 0.510117D+00 -0.292331 -0.673116 Vib (Bot) 9 0.459359D+00 -0.337848 -0.777923 Vib (Bot) 10 0.385052D+00 -0.414481 -0.954378 Vib (Bot) 11 0.327930D+00 -0.484218 -1.114954 Vib (Bot) 12 0.281458D+00 -0.550587 -1.267773 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341883 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296071D+03 2.471395 5.690598 Vib (V=0) 1 0.392857D+01 0.594234 1.368275 Vib (V=0) 2 0.222230D+01 0.346803 0.798544 Vib (V=0) 3 0.204404D+01 0.310489 0.714928 Vib (V=0) 4 0.180375D+01 0.256177 0.589870 Vib (V=0) 5 0.153306D+01 0.185559 0.427265 Vib (V=0) 6 0.147518D+01 0.168844 0.388778 Vib (V=0) 7 0.140489D+01 0.147642 0.339958 Vib (V=0) 8 0.121430D+01 0.084325 0.194165 Vib (V=0) 9 0.117898D+01 0.071506 0.164648 Vib (V=0) 10 0.113108D+01 0.053494 0.123175 Vib (V=0) 11 0.109795D+01 0.040581 0.093440 Vib (V=0) 12 0.107378D+01 0.030914 0.071181 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008042 13.834029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001464 -0.000001506 0.000000696 2 1 -0.000000031 0.000000066 -0.000000224 3 6 -0.000004086 0.000001854 0.000002082 4 1 0.000000848 0.000000207 0.000000360 5 6 -0.000003464 0.000015311 0.000028607 6 1 -0.000000451 0.000004444 0.000003850 7 6 0.000002308 0.000001887 0.000001209 8 1 -0.000001709 0.000000891 0.000000453 9 6 0.000000958 0.000025233 -0.000002522 10 1 -0.000000472 -0.000000132 0.000002469 11 6 0.000005652 -0.000017799 -0.000008527 12 1 0.000002226 -0.000006826 -0.000002916 13 6 0.000006285 -0.000031661 -0.000022483 14 1 -0.000005893 -0.000000631 -0.000008501 15 1 -0.000001174 -0.000001302 0.000000839 16 6 0.000000013 0.000011151 -0.000012720 17 1 0.000001983 -0.000000059 -0.000000752 18 1 0.000002006 -0.000002860 0.000004240 19 6 -0.000000754 0.000010752 0.000000299 20 6 -0.000015246 -0.000032055 0.000029104 21 8 0.000001290 -0.000010061 -0.000002862 22 8 0.000016338 0.000029015 -0.000015053 23 8 -0.000005164 0.000004081 0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032055 RMS 0.000010750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034711 RMS 0.000005701 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 --- -0.05200 0.00207 0.00379 0.00664 0.00795 Eigenvalues --- 0.01043 0.01243 0.01285 0.01574 0.01597 Eigenvalues --- 0.02255 0.02421 0.02648 0.03046 0.03341 Eigenvalues --- 0.03546 0.03682 0.03891 0.04103 0.04228 Eigenvalues --- 0.05175 0.07056 0.08223 0.08363 0.08540 Eigenvalues --- 0.08649 0.08763 0.10397 0.10457 0.10939 Eigenvalues --- 0.11220 0.12065 0.12777 0.14273 0.17239 Eigenvalues --- 0.18023 0.18232 0.23528 0.24710 0.28861 Eigenvalues --- 0.30613 0.31602 0.31857 0.32077 0.32237 Eigenvalues --- 0.33463 0.34206 0.35713 0.35820 0.37105 Eigenvalues --- 0.37548 0.39067 0.39568 0.42626 0.42997 Eigenvalues --- 0.46952 0.47210 0.51274 0.59179 0.64599 Eigenvalues --- 0.69308 1.13856 1.181821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R12 R7 R14 R10 D27 1 0.45024 0.43275 0.24936 0.24020 0.17802 R17 D26 R21 D35 D36 1 0.16896 -0.15977 0.15285 -0.15181 -0.14745 Angle between quadratic step and forces= 81.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014592 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10141 0.00000 0.00000 0.00004 0.00004 4.10145 R8 4.57968 0.00001 0.00000 0.00001 0.00001 4.57969 R9 2.81534 -0.00003 0.00000 -0.00009 -0.00009 2.81524 R10 4.83798 0.00000 0.00000 0.00007 0.00007 4.83805 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10151 0.00000 0.00000 -0.00005 -0.00005 4.10145 R13 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R14 4.83814 0.00000 0.00000 -0.00010 -0.00010 4.83805 R15 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R16 2.66469 0.00002 0.00000 0.00004 0.00004 2.66472 R17 5.35510 0.00000 0.00000 0.00010 0.00010 5.35520 R18 5.45935 0.00000 0.00000 0.00048 0.00048 5.45983 R19 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 5.35539 0.00000 0.00000 -0.00019 -0.00019 5.35520 R22 5.46052 0.00000 0.00000 -0.00069 -0.00069 5.45983 R23 2.81224 0.00001 0.00000 0.00003 0.00003 2.81227 R24 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R25 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R26 2.87627 0.00001 0.00000 0.00004 0.00004 2.87632 R27 4.56698 0.00000 0.00000 -0.00095 -0.00095 4.56603 R28 5.09005 -0.00001 0.00000 -0.00097 -0.00097 5.08908 R29 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R30 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R31 4.56548 0.00001 0.00000 0.00056 0.00056 4.56603 R32 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R33 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R34 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 R35 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A4 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A5 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A6 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A7 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A8 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A9 2.02213 -0.00001 0.00000 -0.00004 -0.00004 2.02209 A10 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A11 2.08912 -0.00001 0.00000 -0.00005 -0.00005 2.08907 A12 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A13 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A14 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A15 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A16 2.19873 0.00001 0.00000 0.00005 0.00005 2.19878 A17 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A18 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A19 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A20 1.87293 0.00000 0.00000 0.00007 0.00007 1.87300 A21 1.98128 0.00000 0.00000 -0.00003 -0.00003 1.98125 A22 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A23 1.92032 0.00000 0.00000 -0.00002 -0.00002 1.92031 A24 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A25 1.98123 0.00000 0.00000 0.00003 0.00003 1.98125 A26 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A27 1.92412 0.00000 0.00000 0.00004 0.00004 1.92416 A28 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A32 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A33 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A34 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A35 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A36 2.02627 0.00001 0.00000 0.00004 0.00004 2.02631 A37 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97312 D3 2.97305 0.00000 0.00000 0.00007 0.00007 2.97312 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D6 -2.71106 0.00000 0.00000 0.00002 0.00002 -2.71104 D7 -2.94902 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D8 0.59967 0.00000 0.00000 0.00001 0.00001 0.59968 D9 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D10 -0.59973 0.00000 0.00000 0.00005 0.00005 -0.59968 D11 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D12 2.71101 0.00000 0.00000 0.00003 0.00003 2.71104 D13 2.73763 0.00000 0.00000 -0.00034 -0.00034 2.73730 D14 -1.53243 0.00000 0.00000 -0.00032 -0.00032 -1.53274 D15 0.57412 0.00000 0.00000 -0.00027 -0.00027 0.57385 D16 -0.79298 0.00000 0.00000 -0.00026 -0.00026 -0.79324 D17 1.22015 0.00000 0.00000 -0.00024 -0.00024 1.21990 D18 -2.95649 0.00000 0.00000 -0.00020 -0.00020 -2.95669 D19 -0.57361 0.00000 0.00000 -0.00023 -0.00023 -0.57385 D20 1.53300 0.00000 0.00000 -0.00026 -0.00026 1.53274 D21 -2.73707 0.00000 0.00000 -0.00023 -0.00023 -2.73730 D22 2.95689 0.00000 0.00000 -0.00021 -0.00021 2.95669 D23 -1.21968 0.00000 0.00000 -0.00023 -0.00023 -1.21991 D24 0.79344 0.00000 0.00000 -0.00020 -0.00020 0.79324 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 -2.63795 0.00000 0.00000 -0.00003 -0.00003 -2.63797 D27 2.63795 0.00000 0.00000 0.00002 0.00002 2.63797 D28 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D29 -0.45711 0.00000 0.00000 0.00003 0.00003 -0.45709 D30 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D31 -3.12879 0.00000 0.00000 0.00004 0.00004 -3.12875 D32 0.00991 0.00000 0.00000 0.00001 0.00001 0.00992 D33 3.12866 0.00000 0.00000 0.00009 0.00009 3.12875 D34 -0.00999 0.00000 0.00000 0.00007 0.00007 -0.00992 D35 0.45707 -0.00001 0.00000 0.00001 0.00001 0.45709 D36 -2.68157 0.00000 0.00000 -0.00001 -0.00001 -2.68159 D37 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D38 -2.08875 0.00000 0.00000 0.00037 0.00037 -2.08838 D39 2.16516 0.00000 0.00000 0.00038 0.00038 2.16554 D40 -2.16596 0.00000 0.00000 0.00042 0.00042 -2.16554 D41 2.02882 0.00000 0.00000 0.00045 0.00045 2.02927 D42 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D43 2.08796 0.00000 0.00000 0.00042 0.00042 2.08838 D44 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D45 -2.02973 0.00000 0.00000 0.00046 0.00046 -2.02927 D46 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D47 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 D48 0.01619 0.00000 0.00000 -0.00006 -0.00006 0.01613 D49 -3.12308 0.00000 0.00000 -0.00008 -0.00008 -3.12316 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.133843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,12) 2.4235 -DE/DX = 0.0 ! ! R9 R(5,13) 1.4898 -DE/DX = 0.0 ! ! R10 R(6,11) 2.5601 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,9) 2.1704 -DE/DX = 0.0 ! ! R13 R(7,16) 1.4898 -DE/DX = 0.0 ! ! R14 R(8,9) 2.5602 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R17 R(9,16) 2.8338 -DE/DX = 0.0 ! ! R18 R(9,18) 2.889 -DE/DX = 0.0 ! ! R19 R(9,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R21 R(11,13) 2.834 -DE/DX = 0.0 ! ! R22 R(11,14) 2.8896 -DE/DX = 0.0 ! ! R23 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R24 R(13,14) 1.124 -DE/DX = 0.0 ! ! R25 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R26 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R27 R(14,20) 2.4167 -DE/DX = 0.0 ! ! R28 R(14,22) 2.6935 -DE/DX = 0.0 ! ! R29 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R30 R(16,18) 1.124 -DE/DX = 0.0 ! ! R31 R(18,19) 2.4159 -DE/DX = 0.0 ! ! R32 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R34 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R35 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7672 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1172 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3953 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1154 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7683 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4826 -DE/DX = 0.0 ! ! A8 A(3,5,13) 119.6908 -DE/DX = 0.0 ! ! A9 A(6,5,13) 115.8593 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.4806 -DE/DX = 0.0 ! ! A11 A(1,7,16) 119.6977 -DE/DX = 0.0 ! ! A12 A(8,7,16) 115.8567 -DE/DX = 0.0 ! ! A13 A(10,9,11) 125.9805 -DE/DX = 0.0 ! ! A14 A(10,9,19) 120.4108 -DE/DX = 0.0 ! ! A15 A(11,9,19) 106.9863 -DE/DX = 0.0 ! ! A16 A(9,11,12) 125.9778 -DE/DX = 0.0 ! ! A17 A(9,11,20) 106.9871 -DE/DX = 0.0 ! ! A18 A(12,11,20) 120.4104 -DE/DX = 0.0 ! ! A19 A(5,13,14) 110.2479 -DE/DX = 0.0 ! ! A20 A(5,13,15) 107.311 -DE/DX = 0.0 ! ! A21 A(5,13,16) 113.5191 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.2854 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0264 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1556 -DE/DX = 0.0 ! ! A25 A(7,16,13) 113.5159 -DE/DX = 0.0 ! ! A26 A(7,16,17) 107.3166 -DE/DX = 0.0 ! ! A27 A(7,16,18) 110.2437 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.1573 -DE/DX = 0.0 ! ! A29 A(13,16,18) 110.028 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2843 -DE/DX = 0.0 ! ! A31 A(9,19,21) 134.8493 -DE/DX = 0.0 ! ! A32 A(9,19,23) 109.0502 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A34 A(11,20,22) 134.8525 -DE/DX = 0.0 ! ! A35 A(11,20,23) 109.0504 -DE/DX = 0.0 ! ! A36 A(22,20,23) 116.0968 -DE/DX = 0.0 ! ! A37 A(19,23,20) 107.9173 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -170.3495 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 170.3433 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.3426 -DE/DX = 0.0 ! ! D6 D(2,1,7,16) -155.3326 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -168.9663 -DE/DX = 0.0 ! ! D8 D(3,1,7,16) 34.3585 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 168.9692 -DE/DX = 0.0 ! ! D10 D(1,3,5,13) -34.3618 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -1.3396 -DE/DX = 0.0 ! ! D12 D(4,3,5,13) 155.3294 -DE/DX = 0.0 ! ! D13 D(3,5,13,14) 156.8549 -DE/DX = 0.0 ! ! D14 D(3,5,13,15) -87.8016 -DE/DX = 0.0 ! ! D15 D(3,5,13,16) 32.8946 -DE/DX = 0.0 ! ! D16 D(6,5,13,14) -45.4342 -DE/DX = 0.0 ! ! D17 D(6,5,13,15) 69.9092 -DE/DX = 0.0 ! ! D18 D(6,5,13,16) -169.3945 -DE/DX = 0.0 ! ! D19 D(1,7,16,13) -32.8657 -DE/DX = 0.0 ! ! D20 D(1,7,16,17) 87.8345 -DE/DX = 0.0 ! ! D21 D(1,7,16,18) -156.8224 -DE/DX = 0.0 ! ! D22 D(8,7,16,13) 169.4176 -DE/DX = 0.0 ! ! D23 D(8,7,16,17) -69.8822 -DE/DX = 0.0 ! ! D24 D(8,7,16,18) 45.4608 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) -0.0021 -DE/DX = 0.0 ! ! D26 D(10,9,11,20) -151.1432 -DE/DX = 0.0 ! ! D27 D(19,9,11,12) 151.1436 -DE/DX = 0.0 ! ! D28 D(19,9,11,20) 0.0026 -DE/DX = 0.0 ! ! D29 D(10,9,19,21) -26.1905 -DE/DX = 0.0 ! ! D30 D(10,9,19,23) 153.6437 -DE/DX = 0.0 ! ! D31 D(11,9,19,21) -179.2663 -DE/DX = 0.0 ! ! D32 D(11,9,19,23) 0.568 -DE/DX = 0.0 ! ! D33 D(9,11,20,22) 179.2589 -DE/DX = 0.0 ! ! D34 D(9,11,20,23) -0.5723 -DE/DX = 0.0 ! ! D35 D(12,11,20,22) 26.1884 -DE/DX = 0.0 ! ! D36 D(12,11,20,23) -153.6428 -DE/DX = 0.0 ! ! D37 D(5,13,16,7) -0.0196 -DE/DX = 0.0 ! ! D38 D(5,13,16,17) -119.6768 -DE/DX = 0.0 ! ! D39 D(5,13,16,18) 124.0543 -DE/DX = 0.0 ! ! D40 D(14,13,16,7) -124.1003 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 116.2426 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) -0.0263 -DE/DX = 0.0 ! ! D43 D(15,13,16,7) 119.6313 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -0.0258 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -116.2947 -DE/DX = 0.0 ! ! D46 D(9,19,23,20) -0.926 -DE/DX = 0.0 ! ! D47 D(21,19,23,20) 178.9432 -DE/DX = 0.0 ! ! D48 D(11,20,23,19) 0.9276 -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 Fri Feb 19 14:44:43 2010.