Entering Link 1 = C:\G09W\l1.exe PID= 232. 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 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\Diels Alder\3exo_ TS.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 -1.9994 0.3855 -0.0293 C -1.3356 1.5362 0.0134 C 0.1468 1.3902 0.1264 C -1.1324 -0.8283 0.0441 C -0.3334 -0.7393 1.3395 C 0.4343 0.5806 1.3856 C -0.1365 -0.7574 -1.1073 C 0.6254 0.5573 -1.057 C 2.0595 0.1287 -0.8752 C 0.9395 -1.8017 -0.954 O 2.1413 -1.2048 -1.0109 O 2.9498 0.8233 -0.4487 O 0.7568 -2.9496 -0.6244 H -3.0943 0.3147 -0.1072 H -1.8221 2.522 -0.0256 H 0.6515 2.3819 0.1565 H -1.7358 -1.7626 0.0021 H -1.0279 -0.793 2.2076 H 0.3869 -1.5868 1.3876 H 1.5256 0.3694 1.4454 H 0.119 1.1614 2.2812 H -0.6445 -0.8889 -2.0894 H 0.5213 1.1183 -2.0133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3291 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4934 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4939 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5244 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.5242 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1131 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5246 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.524 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5276 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.113 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1133 calculate D2E/DX2 analytically ! ! R15 R(6,20) 1.1132 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.113 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5203 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.5073 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.1135 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.5078 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.1136 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.3429 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2071 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3431 calculate D2E/DX2 analytically ! ! R25 R(10,13) 1.2082 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.3388 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.7201 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 121.9405 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4195 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 123.6319 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 121.9481 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 107.5507 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 107.8345 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 111.4013 calculate D2E/DX2 analytically ! ! A10 A(6,3,8) 106.9719 calculate D2E/DX2 analytically ! ! A11 A(6,3,16) 111.4268 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 111.4356 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 107.371 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 107.7236 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 111.4489 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 107.2625 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 111.4191 calculate D2E/DX2 analytically ! ! A18 A(7,4,17) 111.3964 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8434 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 109.4432 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.3507 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.3737 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.3473 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 109.4686 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.8268 calculate D2E/DX2 analytically ! ! A26 A(3,6,20) 109.2714 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 109.5185 calculate D2E/DX2 analytically ! ! A28 A(5,6,20) 109.2911 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 109.4378 calculate D2E/DX2 analytically ! ! A30 A(20,6,21) 109.4811 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 110.0424 calculate D2E/DX2 analytically ! ! A32 A(4,7,10) 110.9424 calculate D2E/DX2 analytically ! ! A33 A(4,7,22) 111.2683 calculate D2E/DX2 analytically ! ! A34 A(8,7,10) 103.7694 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 111.0959 calculate D2E/DX2 analytically ! ! A36 A(10,7,22) 109.4855 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 109.9295 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 111.1231 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 111.2293 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 103.5814 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 111.1234 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 109.6128 calculate D2E/DX2 analytically ! ! A43 A(8,9,11) 109.1491 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 125.49 calculate D2E/DX2 analytically ! ! A45 A(11,9,12) 124.2083 calculate D2E/DX2 analytically ! ! A46 A(7,10,11) 109.0599 calculate D2E/DX2 analytically ! ! A47 A(7,10,13) 125.3152 calculate D2E/DX2 analytically ! ! A48 A(11,10,13) 124.6893 calculate D2E/DX2 analytically ! ! A49 A(9,11,10) 112.4908 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -179.7402 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.7252 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) -0.0143 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 57.8587 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -57.3807 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) -179.8643 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -121.8728 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 122.8879 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,17) 0.4043 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) -57.7124 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 57.3347 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 179.9114 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,6) 122.0319 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -122.921 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -0.3443 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) 54.6599 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,20) 174.5339 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) -65.5474 calculate D2E/DX2 analytically ! ! D20 D(8,3,6,5) -60.9583 calculate D2E/DX2 analytically ! ! D21 D(8,3,6,20) 58.9157 calculate D2E/DX2 analytically ! ! D22 D(8,3,6,21) 178.8344 calculate D2E/DX2 analytically ! ! D23 D(16,3,6,5) 177.0204 calculate D2E/DX2 analytically ! ! D24 D(16,3,6,20) -63.1057 calculate D2E/DX2 analytically ! ! D25 D(16,3,6,21) 56.8131 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -54.5011 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -168.5712 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 69.0093 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,7) 60.9275 calculate D2E/DX2 analytically ! ! D30 D(6,3,8,9) -53.1426 calculate D2E/DX2 analytically ! ! D31 D(6,3,8,23) -175.5621 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -177.0567 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) 68.8732 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) -53.5463 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) -55.3546 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,18) 64.7372 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,19) -175.3567 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) 60.1909 calculate D2E/DX2 analytically ! ! D39 D(7,4,5,18) -179.7172 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,19) -59.8111 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) -177.6502 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) -57.5583 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) 62.3478 calculate D2E/DX2 analytically ! ! D44 D(1,4,7,8) 54.8962 calculate D2E/DX2 analytically ! ! D45 D(1,4,7,10) 169.1572 calculate D2E/DX2 analytically ! ! D46 D(1,4,7,22) -68.6862 calculate D2E/DX2 analytically ! ! D47 D(5,4,7,8) -60.4149 calculate D2E/DX2 analytically ! ! D48 D(5,4,7,10) 53.8462 calculate D2E/DX2 analytically ! ! D49 D(5,4,7,22) 176.0027 calculate D2E/DX2 analytically ! ! D50 D(17,4,7,8) 177.4121 calculate D2E/DX2 analytically ! ! D51 D(17,4,7,10) -68.3268 calculate D2E/DX2 analytically ! ! D52 D(17,4,7,22) 53.8297 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.4337 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,20) -119.4282 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) 120.6899 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,3) -119.7004 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,20) 120.4377 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,21) 0.5558 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,3) 120.4378 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,20) 0.5759 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,21) -119.306 calculate D2E/DX2 analytically ! ! D62 D(4,7,8,3) -0.2399 calculate D2E/DX2 analytically ! ! D63 D(4,7,8,9) 118.5729 calculate D2E/DX2 analytically ! ! D64 D(4,7,8,23) -123.8122 calculate D2E/DX2 analytically ! ! D65 D(10,7,8,3) -118.999 calculate D2E/DX2 analytically ! ! D66 D(10,7,8,9) -0.1862 calculate D2E/DX2 analytically ! ! D67 D(10,7,8,23) 117.4287 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) 123.4428 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) -117.7443 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) -0.1295 calculate D2E/DX2 analytically ! ! D71 D(4,7,10,11) -126.148 calculate D2E/DX2 analytically ! ! D72 D(4,7,10,13) 43.1761 calculate D2E/DX2 analytically ! ! D73 D(8,7,10,11) -8.0097 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,13) 161.3143 calculate D2E/DX2 analytically ! ! D75 D(22,7,10,11) 110.6629 calculate D2E/DX2 analytically ! ! D76 D(22,7,10,13) -80.0131 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,11) 126.326 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) -41.7765 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,11) 8.3398 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) -159.7627 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,11) -110.3237 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) 81.5738 calculate D2E/DX2 analytically ! ! D83 D(8,9,11,10) -14.4705 calculate D2E/DX2 analytically ! ! D84 D(12,9,11,10) 153.8185 calculate D2E/DX2 analytically ! ! D85 D(7,10,11,9) 14.3257 calculate D2E/DX2 analytically ! ! D86 D(13,10,11,9) -155.0806 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999400 0.385500 -0.029300 2 6 0 -1.335600 1.536200 0.013400 3 6 0 0.146800 1.390200 0.126400 4 6 0 -1.132400 -0.828300 0.044100 5 6 0 -0.333400 -0.739300 1.339500 6 6 0 0.434300 0.580600 1.385600 7 6 0 -0.136500 -0.757400 -1.107300 8 6 0 0.625400 0.557300 -1.057000 9 6 0 2.059500 0.128700 -0.875200 10 6 0 0.939500 -1.801700 -0.954000 11 8 0 2.141300 -1.204800 -1.010900 12 8 0 2.949800 0.823300 -0.448700 13 8 0 0.756800 -2.949600 -0.624400 14 1 0 -3.094300 0.314700 -0.107200 15 1 0 -1.822100 2.522000 -0.025600 16 1 0 0.651500 2.381900 0.156500 17 1 0 -1.735800 -1.762600 0.002100 18 1 0 -1.027900 -0.793000 2.207600 19 1 0 0.386900 -1.586800 1.387600 20 1 0 1.525600 0.369400 1.445400 21 1 0 0.119000 1.161400 2.281200 22 1 0 -0.644500 -0.888900 -2.089400 23 1 0 0.521300 1.118300 -2.013300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329122 0.000000 3 C 2.374835 1.493852 0.000000 4 C 1.493448 2.373414 2.562200 0.000000 5 C 2.431943 2.817951 2.497393 1.524593 0.000000 6 C 2.821861 2.434882 1.524366 2.497833 1.527621 7 C 2.436945 2.820356 2.492882 1.523997 2.454776 8 C 2.824050 2.439164 1.524210 2.494428 2.888543 9 C 4.154054 3.781186 2.500601 3.456760 3.374061 10 C 3.778366 4.153736 3.461772 2.497295 2.830037 11 O 4.542905 4.544349 3.464896 3.460042 3.444591 12 O 4.986196 4.368800 2.917006 4.431139 4.052009 13 O 4.367342 4.990724 4.446309 2.918199 3.151328 14 H 1.099949 2.144675 3.422864 2.275608 3.290353 15 H 2.143847 1.100002 2.276102 3.421265 3.836118 16 H 3.323764 2.164313 1.113147 3.674278 3.480145 17 H 2.164441 3.323006 3.674205 1.113001 2.191462 18 H 2.708578 3.214711 3.236924 2.166310 1.113019 19 H 3.404703 3.822115 3.242037 2.165315 1.113284 20 H 3.821076 3.405659 2.163997 3.234670 2.167097 21 H 3.229249 2.720157 2.167091 3.244923 2.168900 22 H 2.775583 3.283367 3.275702 2.189416 3.446233 23 H 3.290468 2.780329 2.189177 3.279767 3.927144 6 7 8 9 10 6 C 0.000000 7 C 2.886279 0.000000 8 C 2.450175 1.520348 0.000000 9 C 2.820763 2.379382 1.507777 0.000000 10 C 3.377027 1.507262 2.382047 2.233171 0.000000 11 O 3.441615 2.323324 2.324882 1.342880 1.343075 12 O 3.122707 3.529535 2.417358 1.207065 3.344736 13 O 4.075097 2.415971 3.535924 3.351993 1.208176 14 H 3.840595 3.301239 3.846705 5.214027 4.633332 15 H 3.294216 3.842628 3.303648 4.638591 5.213707 16 H 2.191471 3.474671 2.191444 2.850224 4.338048 17 H 3.480516 2.190652 3.475470 4.330239 2.841282 18 H 2.168061 3.432845 3.900554 4.459285 3.857960 19 H 2.167919 2.680742 3.260386 3.295572 2.415500 20 H 1.113156 3.247850 2.666022 2.393360 3.288512 21 H 1.113033 3.902436 3.430008 3.846410 4.463149 22 H 3.924139 1.113497 2.184031 3.133912 2.152067 23 H 3.442268 2.184442 1.113583 2.154214 3.134232 11 12 13 14 15 11 O 0.000000 12 O 2.254536 0.000000 13 O 2.260652 4.367481 0.000000 14 H 5.526035 6.075067 5.074852 0.000000 15 H 5.528869 5.082876 6.078461 2.548985 0.000000 16 H 4.055459 2.842127 5.389414 4.286475 2.484247 17 H 4.045889 5.370749 2.830994 2.484481 4.285559 18 H 4.535653 5.048807 3.981997 3.294739 4.075188 19 H 2.996105 3.968506 2.458087 4.238972 4.874326 20 H 2.981711 2.412879 3.986337 4.874119 4.243185 21 H 4.530621 3.947163 5.074408 4.092267 3.307632 22 H 3.003937 4.306102 2.890735 3.373320 4.156952 23 H 3.004330 2.903896 4.304917 4.165520 3.378291 16 17 18 19 20 16 H 0.000000 17 H 4.785386 0.000000 18 H 4.136108 2.511071 0.000000 19 H 4.163676 2.540939 1.817740 0.000000 20 H 2.544695 4.155150 2.907316 2.264221 0.000000 21 H 2.507494 4.145402 2.267262 2.902222 1.817787 22 H 4.173945 2.515683 4.315136 3.693288 4.334451 23 H 2.514293 4.178029 4.885600 4.347614 3.678597 21 22 23 21 H 0.000000 22 H 4.887618 0.000000 23 H 4.313517 2.322441 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 -2.319002 -0.678678 -0.555150 2 6 0 -2.325778 0.650387 -0.565381 3 6 0 -1.071738 1.278348 -0.050948 4 6 0 -1.058204 -1.283739 -0.031053 5 6 0 -0.852962 -0.754068 1.383764 6 6 0 -0.854636 0.773498 1.370912 7 6 0 0.094638 -0.762607 -0.880724 8 6 0 0.089294 0.757703 -0.890084 9 6 0 1.414347 1.120263 -0.268653 10 6 0 1.422704 -1.112876 -0.259924 11 8 0 2.150777 0.007112 -0.120685 12 8 0 1.686424 2.185234 0.230161 13 8 0 1.706349 -2.182200 0.225650 14 1 0 -3.163149 -1.296251 -0.895600 15 1 0 -3.176971 1.252616 -0.915802 16 1 0 -1.130966 2.389446 -0.083357 17 1 0 -1.103463 -2.395717 -0.046182 18 1 0 -1.675598 -1.118690 2.038846 19 1 0 0.123056 -1.118535 1.776132 20 1 0 0.124664 1.145503 1.747345 21 1 0 -1.671406 1.148540 2.027473 22 1 0 0.049634 -1.169931 -1.916069 23 1 0 0.043820 1.152459 -1.930357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3222315 0.9801648 0.7225266 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 851.3412501602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.694420511 A.U. after 16 cycles Convg = 0.3771D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.26D-01 5.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.34D-02 4.73D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 2.58D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 2.74D-06 2.18D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.90D-08 2.11D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.14D-10 1.03D-06. Inverted reduced A of dimension 359 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55777 -20.48144 -20.48095 -11.36335 -11.36245 Alpha occ. eigenvalues -- -11.22153 -11.22099 -11.20481 -11.20356 -11.19075 Alpha occ. eigenvalues -- -11.19072 -11.18256 -11.18197 -1.55071 -1.43965 Alpha occ. eigenvalues -- -1.40195 -1.22353 -1.09249 -1.07048 -1.03682 Alpha occ. eigenvalues -- -0.95679 -0.87657 -0.87387 -0.82822 -0.78867 Alpha occ. eigenvalues -- -0.74757 -0.71193 -0.69697 -0.69064 -0.66112 Alpha occ. eigenvalues -- -0.66030 -0.61434 -0.61229 -0.60087 -0.59142 Alpha occ. eigenvalues -- -0.57108 -0.56343 -0.55971 -0.54297 -0.51303 Alpha occ. eigenvalues -- -0.48112 -0.47099 -0.46518 -0.45409 -0.44914 Alpha occ. eigenvalues -- -0.43148 -0.37166 Alpha virt. eigenvalues -- 0.13393 0.15266 0.16330 0.22435 0.26583 Alpha virt. eigenvalues -- 0.27502 0.28974 0.29845 0.32521 0.32632 Alpha virt. eigenvalues -- 0.35341 0.36381 0.36495 0.36839 0.37507 Alpha virt. eigenvalues -- 0.39557 0.40894 0.42389 0.43250 0.46097 Alpha virt. eigenvalues -- 0.46527 0.50893 0.56824 0.59451 0.62535 Alpha virt. eigenvalues -- 0.65118 0.66778 0.70059 0.86057 0.89132 Alpha virt. eigenvalues -- 0.93839 0.97167 0.97616 0.97795 0.98509 Alpha virt. eigenvalues -- 0.99961 1.01080 1.02218 1.04768 1.04931 Alpha virt. eigenvalues -- 1.05417 1.05473 1.06761 1.07945 1.10525 Alpha virt. eigenvalues -- 1.13046 1.16249 1.16850 1.18943 1.23081 Alpha virt. eigenvalues -- 1.23874 1.26523 1.27676 1.28772 1.30213 Alpha virt. eigenvalues -- 1.30357 1.31728 1.33561 1.34754 1.37069 Alpha virt. eigenvalues -- 1.37253 1.38421 1.40103 1.50810 1.61361 Alpha virt. eigenvalues -- 1.63571 1.66474 1.68983 1.80874 1.82511 Alpha virt. eigenvalues -- 1.85598 1.90763 1.91423 1.95468 1.97272 Alpha virt. eigenvalues -- 2.02216 2.03771 2.05155 2.09653 2.15286 Alpha virt. eigenvalues -- 2.28727 2.30246 2.49255 2.59261 2.82986 Alpha virt. eigenvalues -- 2.94771 3.50403 3.55058 3.70969 3.80015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390895 0.484807 -0.105007 0.263921 -0.124833 0.009429 2 C 0.484807 5.389117 0.264174 -0.105647 0.009231 -0.123576 3 C -0.105007 0.264174 5.786944 -0.082602 -0.070077 0.229321 4 C 0.263921 -0.105647 -0.082602 5.787979 0.229670 -0.069912 5 C -0.124833 0.009231 -0.070077 0.229670 5.605966 0.185691 6 C 0.009429 -0.123576 0.229321 -0.069912 0.185691 5.610199 7 C -0.117021 0.007384 -0.056228 0.161828 -0.122671 0.007867 8 C 0.007366 -0.116291 0.161854 -0.055817 0.007993 -0.124577 9 C -0.000754 0.006468 -0.063059 0.008350 0.003908 -0.016141 10 C 0.006525 -0.000752 0.008240 -0.063647 -0.015420 0.003890 11 O -0.000056 -0.000055 0.002088 0.002068 0.000476 0.000436 12 O -0.000001 0.000062 0.007675 -0.000013 0.000070 -0.006603 13 O 0.000060 -0.000001 -0.000015 0.007540 -0.005954 0.000065 14 H 0.401968 -0.031173 0.002672 -0.027952 0.001022 -0.000017 15 H -0.031330 0.401953 -0.027936 0.002687 -0.000016 0.001017 16 H 0.003223 -0.032386 0.410279 -0.000499 0.002887 -0.027552 17 H -0.032314 0.003240 -0.000508 0.410157 -0.027513 0.002876 18 H -0.001346 0.001095 0.003615 -0.042170 0.400463 -0.042143 19 H 0.005209 -0.000355 0.004030 -0.046307 0.387352 -0.047157 20 H -0.000357 0.005175 -0.046408 0.004005 -0.047217 0.386733 21 H 0.001037 -0.001198 -0.042028 0.003638 -0.041938 0.400592 22 H -0.003108 0.001016 0.001910 -0.022341 0.002835 -0.000161 23 H 0.000997 -0.002965 -0.022459 0.001892 -0.000162 0.002866 7 8 9 10 11 12 1 C -0.117021 0.007366 -0.000754 0.006525 -0.000056 -0.000001 2 C 0.007384 -0.116291 0.006468 -0.000752 -0.000055 0.000062 3 C -0.056228 0.161854 -0.063059 0.008240 0.002088 0.007675 4 C 0.161828 -0.055817 0.008350 -0.063647 0.002068 -0.000013 5 C -0.122671 0.007993 0.003908 -0.015420 0.000476 0.000070 6 C 0.007867 -0.124577 -0.016141 0.003890 0.000436 -0.006603 7 C 6.294163 0.027760 -0.076815 0.110734 -0.105145 0.002858 8 C 0.027760 6.293106 0.110741 -0.075924 -0.104848 -0.094918 9 C -0.076815 0.110741 4.475269 -0.090478 0.172112 0.549902 10 C 0.110734 -0.075924 -0.090478 4.472767 0.170922 -0.001571 11 O -0.105145 -0.104848 0.172112 0.170922 8.670192 -0.046401 12 O 0.002858 -0.094918 0.549902 -0.001571 -0.046401 8.143065 13 O -0.095130 0.002877 -0.001552 0.550746 -0.045164 -0.000001 14 H 0.001591 0.000041 0.000002 -0.000019 0.000000 0.000000 15 H 0.000043 0.001574 -0.000019 0.000002 0.000000 0.000000 16 H 0.003031 -0.036533 -0.001183 -0.000088 0.000031 0.002606 17 H -0.036755 0.003047 -0.000089 -0.001211 0.000034 0.000000 18 H 0.004338 -0.000311 -0.000003 0.000004 0.000002 0.000000 19 H -0.004750 0.000865 -0.000412 0.005089 -0.000833 0.000016 20 H 0.000903 -0.005014 0.004948 -0.000438 -0.000881 0.007368 21 H -0.000313 0.004331 0.000017 -0.000002 0.000002 0.000002 22 H 0.393339 -0.031481 0.002675 -0.028099 0.001062 -0.000014 23 H -0.031258 0.393027 -0.027733 0.002658 0.001064 0.000022 13 14 15 16 17 18 1 C 0.000060 0.401968 -0.031330 0.003223 -0.032314 -0.001346 2 C -0.000001 -0.031173 0.401953 -0.032386 0.003240 0.001095 3 C -0.000015 0.002672 -0.027936 0.410279 -0.000508 0.003615 4 C 0.007540 -0.027952 0.002687 -0.000499 0.410157 -0.042170 5 C -0.005954 0.001022 -0.000016 0.002887 -0.027513 0.400463 6 C 0.000065 -0.000017 0.001017 -0.027552 0.002876 -0.042143 7 C -0.095130 0.001591 0.000043 0.003031 -0.036755 0.004338 8 C 0.002877 0.000041 0.001574 -0.036533 0.003047 -0.000311 9 C -0.001552 0.000002 -0.000019 -0.001183 -0.000089 -0.000003 10 C 0.550746 -0.000019 0.000002 -0.000088 -0.001211 0.000004 11 O -0.045164 0.000000 0.000000 0.000031 0.000034 0.000002 12 O -0.000001 0.000000 0.000000 0.002606 0.000000 0.000000 13 O 8.143160 0.000000 0.000000 0.000000 0.002772 -0.000001 14 H 0.000000 0.414714 -0.001321 -0.000032 -0.002073 0.000117 15 H 0.000000 -0.001321 0.414996 -0.002066 -0.000032 -0.000006 16 H 0.000000 -0.000032 -0.002066 0.428418 0.000006 -0.000052 17 H 0.002772 -0.002073 -0.000032 0.000006 0.427817 -0.002192 18 H -0.000001 0.000117 -0.000006 -0.000052 -0.002192 0.464929 19 H 0.006495 -0.000013 0.000001 -0.000047 -0.001902 -0.014612 20 H 0.000015 0.000001 -0.000013 -0.001861 -0.000048 0.001783 21 H 0.000000 -0.000005 0.000109 -0.002238 -0.000050 -0.005294 22 H -0.000039 0.000072 -0.000004 -0.000029 -0.001170 -0.000032 23 H -0.000013 -0.000003 0.000070 -0.001205 -0.000029 0.000002 19 20 21 22 23 1 C 0.005209 -0.000357 0.001037 -0.003108 0.000997 2 C -0.000355 0.005175 -0.001198 0.001016 -0.002965 3 C 0.004030 -0.046408 -0.042028 0.001910 -0.022459 4 C -0.046307 0.004005 0.003638 -0.022341 0.001892 5 C 0.387352 -0.047217 -0.041938 0.002835 -0.000162 6 C -0.047157 0.386733 0.400592 -0.000161 0.002866 7 C -0.004750 0.000903 -0.000313 0.393339 -0.031258 8 C 0.000865 -0.005014 0.004331 -0.031481 0.393027 9 C -0.000412 0.004948 0.000017 0.002675 -0.027733 10 C 0.005089 -0.000438 -0.000002 -0.028099 0.002658 11 O -0.000833 -0.000881 0.000002 0.001062 0.001064 12 O 0.000016 0.007368 0.000002 -0.000014 0.000022 13 O 0.006495 0.000015 0.000000 -0.000039 -0.000013 14 H -0.000013 0.000001 -0.000005 0.000072 -0.000003 15 H 0.000001 -0.000013 0.000109 -0.000004 0.000070 16 H -0.000047 -0.001861 -0.002238 -0.000029 -0.001205 17 H -0.001902 -0.000048 -0.000050 -0.001170 -0.000029 18 H -0.014612 0.001783 -0.005294 -0.000032 0.000002 19 H 0.470692 -0.002918 0.001749 0.000035 -0.000006 20 H -0.002918 0.469143 -0.014460 -0.000006 0.000044 21 H 0.001749 -0.014460 0.464564 0.000002 -0.000032 22 H 0.000035 -0.000006 0.000002 0.396378 -0.003153 23 H -0.000006 0.000044 -0.000032 -0.003153 0.396579 Mulliken atomic charges: 1 1 C -0.159310 2 C -0.159322 3 C -0.366476 4 C -0.366829 5 C -0.381763 6 C -0.383144 7 C -0.369755 8 C -0.368869 9 C 0.943845 10 C 0.946073 11 O -0.717109 12 O -0.564126 13 O -0.565860 14 H 0.240408 15 H 0.240291 16 H 0.255290 17 H 0.255938 18 H 0.231811 19 H 0.237778 20 H 0.239500 21 H 0.231514 22 H 0.290312 23 H 0.289800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081098 2 C 0.080969 3 C -0.111185 4 C -0.110891 5 C 0.087826 6 C 0.087871 7 C -0.079443 8 C -0.079068 9 C 0.943845 10 C 0.946073 11 O -0.717109 12 O -0.564126 13 O -0.565860 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.922497 2 C -0.923066 3 C -0.650487 4 C -0.645789 5 C -0.942230 6 C -0.939886 7 C -0.331853 8 C -0.335832 9 C 0.066835 10 C 0.061391 11 O -0.495783 12 O 0.088196 13 O 0.092396 14 H 0.789176 15 H 0.789419 16 H 0.604624 17 H 0.603645 18 H 0.600912 19 H 0.357317 20 H 0.354942 21 H 0.602203 22 H 0.588179 23 H 0.588189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133322 2 C -0.133647 3 C -0.045863 4 C -0.042144 5 C 0.015999 6 C 0.017259 7 C 0.256326 8 C 0.252357 9 C 0.066835 10 C 0.061391 11 O -0.495783 12 O 0.088196 13 O 0.092396 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1738.5589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5691 Y= -0.0009 Z= -2.5173 Tot= 5.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0682 YY= -86.0582 ZZ= -72.2114 XY= 0.0798 XZ= -3.3649 YZ= -0.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6223 YY= -5.6123 ZZ= 8.2345 XY= 0.0798 XZ= -3.3649 YZ= -0.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4162 YYY= -0.0956 ZZZ= -0.7397 XYY= -26.7763 XXY= 0.2507 XXZ= -9.2320 XZZ= 10.1497 YZZ= 0.0607 YYZ= -9.9741 XYZ= -0.0162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1125.1261 YYYY= -825.7248 ZZZZ= -356.0316 XXXY= 0.6782 XXXZ= 8.2711 YYYX= 0.6100 YYYZ= -0.1969 ZZZX= -7.9475 ZZZY= -0.0010 XXYY= -336.9750 XXZZ= -237.5886 YYZZ= -179.8632 XXYZ= -0.0726 YYXZ= -9.1602 ZZXY= -0.1953 N-N= 8.513412501602D+02 E-N=-3.119902906187D+03 KE= 6.047194745007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.401 -0.145 101.714 4.932 -0.051 65.693 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 -0.021145419 0.022591032 -0.004238035 2 6 -0.030035024 0.007350485 -0.004863411 3 6 0.014315002 0.035533810 0.002087739 4 6 -0.024183062 -0.029550195 -0.000420508 5 6 0.000773032 -0.026109089 0.028937435 6 6 0.022124783 0.010554652 0.030663313 7 6 -0.010510784 -0.005098629 -0.035995138 8 6 0.000036438 0.013657593 -0.036156638 9 6 0.013024116 0.056956980 0.029545303 10 6 -0.044923893 -0.042867707 0.022585799 11 8 0.038348809 -0.023489305 -0.006595904 12 8 -0.007801508 -0.020337428 -0.023078206 13 8 0.016327186 0.021220307 -0.020042949 14 1 0.020155182 0.000517323 0.001979550 15 1 0.009788114 -0.017725606 0.001330887 16 1 -0.006165890 -0.021484148 -0.001574025 17 1 0.015462959 0.016131266 -0.000219265 18 1 0.013625083 -0.004384544 -0.016575305 19 1 -0.019531290 0.012718382 0.005504841 20 1 -0.021305254 0.010724908 0.006099587 21 1 0.010745447 -0.008903270 -0.016810482 22 1 0.007740628 0.000032252 0.019135034 23 1 0.003135346 -0.008039069 0.018700376 ------------------------------------------------------------------- Cartesian Forces: Max 0.056956980 RMS 0.020332995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030746187 RMS 0.009138195 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00151 0.00675 0.01111 0.01422 0.01718 Eigenvalues --- 0.02406 0.02578 0.03040 0.03178 0.03348 Eigenvalues --- 0.04206 0.04687 0.04715 0.05000 0.05161 Eigenvalues --- 0.05195 0.05614 0.05676 0.05907 0.06097 Eigenvalues --- 0.06824 0.07536 0.08129 0.08471 0.09407 Eigenvalues --- 0.10014 0.10289 0.10401 0.11873 0.13044 Eigenvalues --- 0.13092 0.14057 0.14476 0.19923 0.20516 Eigenvalues --- 0.22752 0.23331 0.24488 0.24771 0.27323 Eigenvalues --- 0.27919 0.28960 0.29602 0.30190 0.30783 Eigenvalues --- 0.30975 0.31128 0.31336 0.31404 0.31473 Eigenvalues --- 0.31552 0.31870 0.32074 0.33814 0.34140 Eigenvalues --- 0.35257 0.35894 0.40805 0.43919 0.47720 Eigenvalues --- 0.59923 0.92159 0.934301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D61 D57 D55 D56 1 0.22647 0.20975 0.20930 0.19986 0.19914 D60 D54 D59 D53 D19 1 0.19258 0.18269 0.18243 0.17253 -0.14335 RFO step: Lambda0=1.518042698D-03 Lambda=-3.58893576D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.03105970 RMS(Int)= 0.00044109 Iteration 2 RMS(Cart)= 0.00056064 RMS(Int)= 0.00009833 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51168 -0.01206 0.00000 -0.00040 -0.00030 2.51138 R2 2.82221 0.01445 0.00000 0.00148 0.00153 2.82373 R3 2.07860 -0.02024 0.00000 -0.00117 -0.00117 2.07743 R4 2.82297 0.01441 0.00000 0.00024 0.00028 2.82325 R5 2.07870 -0.02026 0.00000 -0.00122 -0.00122 2.07748 R6 2.88064 0.01982 0.00000 0.00184 0.00185 2.88248 R7 2.88034 0.01813 0.00000 0.00071 0.00067 2.88101 R8 2.10354 -0.02198 0.00000 -0.00146 -0.00146 2.10208 R9 2.88106 0.01942 0.00000 0.00039 0.00039 2.88145 R10 2.87994 0.01778 0.00000 0.00095 0.00090 2.88084 R11 2.10327 -0.02192 0.00000 -0.00138 -0.00138 2.10189 R12 2.88678 0.02313 0.00000 0.00106 0.00107 2.88786 R13 2.10330 -0.02122 0.00000 -0.00118 -0.00118 2.10212 R14 2.10380 -0.02208 0.00000 -0.00266 -0.00266 2.10115 R15 2.10356 -0.02259 0.00000 0.00011 0.00011 2.10367 R16 2.10333 -0.02122 0.00000 -0.00152 -0.00152 2.10181 R17 2.87304 0.02166 0.00000 0.00080 0.00057 2.87361 R18 2.84831 0.01141 0.00000 0.00086 0.00083 2.84914 R19 2.10421 -0.02041 0.00000 -0.00050 -0.00050 2.10371 R20 2.84929 0.01144 0.00000 -0.00017 -0.00020 2.84909 R21 2.10437 -0.02040 0.00000 -0.00213 -0.00213 2.10223 R22 2.53768 0.03075 0.00000 0.00165 0.00174 2.53942 R23 2.28102 -0.02561 0.00000 -0.00098 -0.00098 2.28004 R24 2.53804 0.02966 0.00000 0.00145 0.00155 2.53959 R25 2.28312 -0.02810 0.00000 -0.00057 -0.00057 2.28255 A1 1.99559 0.00369 0.00000 0.00033 0.00019 1.99578 A2 2.15932 -0.00102 0.00000 0.00008 0.00014 2.15946 A3 2.12826 -0.00267 0.00000 -0.00045 -0.00040 2.12787 A4 1.99700 0.00391 0.00000 -0.00001 -0.00015 1.99685 A5 2.15778 -0.00094 0.00000 0.00018 0.00023 2.15802 A6 2.12840 -0.00296 0.00000 -0.00014 -0.00008 2.12831 A7 1.87711 -0.00327 0.00000 0.00799 0.00791 1.88503 A8 1.88207 -0.00458 0.00000 -0.00502 -0.00505 1.87702 A9 1.94432 0.00301 0.00000 0.00118 0.00120 1.94551 A10 1.86701 0.01042 0.00000 -0.00278 -0.00288 1.86413 A11 1.94476 -0.00209 0.00000 -0.00013 -0.00006 1.94471 A12 1.94492 -0.00330 0.00000 -0.00123 -0.00117 1.94375 A13 1.87398 -0.00320 0.00000 -0.00787 -0.00794 1.86604 A14 1.88013 -0.00442 0.00000 0.00419 0.00417 1.88430 A15 1.94515 0.00313 0.00000 -0.00039 -0.00036 1.94479 A16 1.87208 0.01027 0.00000 0.00343 0.00334 1.87542 A17 1.94463 -0.00216 0.00000 -0.00007 0.00000 1.94463 A18 1.94423 -0.00343 0.00000 0.00069 0.00075 1.94498 A19 1.91713 -0.00295 0.00000 -0.00323 -0.00369 1.91344 A20 1.91014 -0.00113 0.00000 -0.00472 -0.00461 1.90554 A21 1.90853 0.00188 0.00000 0.00325 0.00339 1.91192 A22 1.90893 0.00326 0.00000 -0.00049 -0.00037 1.90856 A23 1.90847 0.00318 0.00000 0.00203 0.00215 1.91062 A24 1.91059 -0.00426 0.00000 0.00319 0.00312 1.91371 A25 1.91684 -0.00334 0.00000 0.00276 0.00230 1.91914 A26 1.90715 0.00194 0.00000 -0.00301 -0.00289 1.90426 A27 1.91146 -0.00078 0.00000 0.00455 0.00468 1.91614 A28 1.90749 0.00329 0.00000 -0.00123 -0.00111 1.90638 A29 1.91005 0.00330 0.00000 0.00129 0.00141 1.91146 A30 1.91081 -0.00443 0.00000 -0.00440 -0.00446 1.90634 A31 1.92060 -0.00264 0.00000 0.00344 0.00320 1.92380 A32 1.93631 0.00453 0.00000 0.00381 0.00399 1.94030 A33 1.94200 -0.00147 0.00000 0.00079 0.00086 1.94285 A34 1.81112 0.00291 0.00000 -0.00189 -0.00198 1.80913 A35 1.93899 0.00136 0.00000 -0.00270 -0.00260 1.93639 A36 1.91088 -0.00437 0.00000 -0.00364 -0.00368 1.90720 A37 1.91863 -0.00274 0.00000 -0.00343 -0.00368 1.91495 A38 1.93946 0.00410 0.00000 -0.00366 -0.00346 1.93600 A39 1.94132 -0.00107 0.00000 -0.00121 -0.00114 1.94017 A40 1.80784 0.00343 0.00000 0.00238 0.00229 1.81012 A41 1.93947 0.00109 0.00000 0.00295 0.00305 1.94252 A42 1.91311 -0.00448 0.00000 0.00321 0.00316 1.91627 A43 1.90501 -0.00204 0.00000 0.00003 -0.00010 1.90491 A44 2.19021 0.01555 0.00000 -0.00010 -0.00002 2.19019 A45 2.16784 -0.01145 0.00000 -0.00034 -0.00030 2.16754 A46 1.90346 -0.00138 0.00000 -0.00029 -0.00042 1.90303 A47 2.18716 0.01624 0.00000 0.00244 0.00251 2.18967 A48 2.17624 -0.01316 0.00000 -0.00113 -0.00109 2.17515 A49 1.96334 -0.00398 0.00000 -0.00029 -0.00040 1.96294 D1 -0.00001 -0.00002 0.00000 0.01471 0.01471 0.01470 D2 -3.13706 0.00005 0.00000 0.00662 0.00663 -3.13043 D3 3.13680 -0.00010 0.00000 0.00650 0.00648 -3.13991 D4 -0.00025 -0.00002 0.00000 -0.00160 -0.00160 -0.00185 D5 1.00982 0.00387 0.00000 -0.00042 -0.00054 1.00929 D6 -1.00148 -0.00426 0.00000 -0.00255 -0.00248 -1.00396 D7 -3.13922 0.00101 0.00000 -0.00596 -0.00598 3.13798 D8 -2.12708 0.00394 0.00000 0.00762 0.00753 -2.11956 D9 2.14480 -0.00419 0.00000 0.00550 0.00558 2.15038 D10 0.00706 0.00108 0.00000 0.00208 0.00208 0.00914 D11 -1.00727 -0.00393 0.00000 -0.00023 -0.00011 -1.00738 D12 1.00068 0.00425 0.00000 -0.00196 -0.00203 0.99865 D13 3.14005 -0.00103 0.00000 -0.00611 -0.00610 3.13395 D14 2.12986 -0.00400 0.00000 0.00771 0.00782 2.13768 D15 -2.14538 0.00418 0.00000 0.00598 0.00590 -2.13948 D16 -0.00601 -0.00110 0.00000 0.00183 0.00183 -0.00418 D17 0.95400 -0.00046 0.00000 -0.03715 -0.03719 0.91680 D18 3.04619 0.00273 0.00000 -0.03884 -0.03893 3.00726 D19 -1.14402 -0.00197 0.00000 -0.04328 -0.04332 -1.18733 D20 -1.06392 0.00127 0.00000 -0.03387 -0.03378 -1.09770 D21 1.02827 0.00446 0.00000 -0.03555 -0.03552 0.99275 D22 3.12125 -0.00025 0.00000 -0.04000 -0.03990 3.08135 D23 3.08959 -0.00021 0.00000 -0.03046 -0.03043 3.05915 D24 -1.10140 0.00298 0.00000 -0.03214 -0.03218 -1.13358 D25 0.99158 -0.00172 0.00000 -0.03659 -0.03656 0.95502 D26 -0.95122 -0.00010 0.00000 -0.02827 -0.02826 -0.97948 D27 -2.94212 -0.00499 0.00000 -0.02707 -0.02693 -2.96905 D28 1.20444 -0.00138 0.00000 -0.02776 -0.02775 1.17669 D29 1.06339 -0.00092 0.00000 -0.02287 -0.02300 1.04038 D30 -0.92751 -0.00581 0.00000 -0.02167 -0.02167 -0.94919 D31 -3.06414 -0.00220 0.00000 -0.02236 -0.02249 -3.08662 D32 -3.09022 0.00132 0.00000 -0.02559 -0.02565 -3.11587 D33 1.20206 -0.00358 0.00000 -0.02439 -0.02432 1.17775 D34 -0.93456 0.00004 0.00000 -0.02508 -0.02513 -0.95969 D35 -0.96612 0.00067 0.00000 -0.03669 -0.03664 -1.00276 D36 1.12988 0.00215 0.00000 -0.04221 -0.04218 1.08769 D37 -3.06055 -0.00259 0.00000 -0.03921 -0.03911 -3.09966 D38 1.05053 -0.00095 0.00000 -0.03402 -0.03411 1.01642 D39 -3.13666 0.00054 0.00000 -0.03955 -0.03965 3.10688 D40 -1.04390 -0.00421 0.00000 -0.03654 -0.03657 -1.08048 D41 -3.10058 0.00025 0.00000 -0.03096 -0.03098 -3.13156 D42 -1.00458 0.00173 0.00000 -0.03648 -0.03652 -1.04110 D43 1.08817 -0.00301 0.00000 -0.03348 -0.03345 1.05473 D44 0.95812 -0.00002 0.00000 -0.02803 -0.02804 0.93008 D45 2.95235 0.00457 0.00000 -0.02613 -0.02627 2.92608 D46 -1.19880 0.00113 0.00000 -0.02757 -0.02759 -1.22639 D47 -1.05444 0.00074 0.00000 -0.02269 -0.02256 -1.07700 D48 0.93979 0.00533 0.00000 -0.02079 -0.02079 0.91900 D49 3.07183 0.00189 0.00000 -0.02223 -0.02211 3.04972 D50 3.09642 -0.00125 0.00000 -0.02528 -0.02523 3.07120 D51 -1.19253 0.00334 0.00000 -0.02338 -0.02346 -1.21599 D52 0.93951 -0.00009 0.00000 -0.02482 -0.02477 0.91474 D53 0.00757 -0.00020 0.00000 0.05171 0.05170 0.05927 D54 -2.08442 -0.00256 0.00000 0.05448 0.05452 -2.02990 D55 2.10644 -0.00116 0.00000 0.05982 0.05979 2.16622 D56 -2.08917 0.00098 0.00000 0.05981 0.05983 -2.02934 D57 2.10203 -0.00139 0.00000 0.06257 0.06265 2.16468 D58 0.00970 0.00002 0.00000 0.06792 0.06792 0.07762 D59 2.10204 0.00227 0.00000 0.05498 0.05492 2.15696 D60 0.01005 -0.00010 0.00000 0.05774 0.05774 0.06779 D61 -2.08228 0.00131 0.00000 0.06309 0.06301 -2.01927 D62 -0.00419 0.00015 0.00000 0.03916 0.03916 0.03497 D63 2.06949 0.00550 0.00000 0.03457 0.03463 2.10412 D64 -2.16093 0.00269 0.00000 0.04108 0.04110 -2.11983 D65 -2.07692 -0.00548 0.00000 0.03411 0.03405 -2.04287 D66 -0.00325 -0.00013 0.00000 0.02952 0.02952 0.02627 D67 2.04952 -0.00294 0.00000 0.03602 0.03600 2.08551 D68 2.15448 -0.00265 0.00000 0.04072 0.04070 2.19519 D69 -2.05503 0.00270 0.00000 0.03614 0.03617 -2.01885 D70 -0.00226 -0.00011 0.00000 0.04264 0.04265 0.04039 D71 -2.20170 -0.00311 0.00000 -0.03092 -0.03069 -2.23239 D72 0.75356 0.00467 0.00000 -0.02536 -0.02518 0.72838 D73 -0.13980 -0.00238 0.00000 -0.02611 -0.02612 -0.16592 D74 2.81547 0.00540 0.00000 -0.02054 -0.02061 2.79485 D75 1.93143 -0.00129 0.00000 -0.03197 -0.03192 1.89951 D76 -1.39649 0.00648 0.00000 -0.02641 -0.02641 -1.42290 D77 2.20481 0.00317 0.00000 -0.02975 -0.02998 2.17483 D78 -0.72914 -0.00550 0.00000 -0.02764 -0.02782 -0.75695 D79 0.14556 0.00248 0.00000 -0.02533 -0.02530 0.12026 D80 -2.78839 -0.00619 0.00000 -0.02321 -0.02313 -2.81152 D81 -1.92551 0.00148 0.00000 -0.03154 -0.03159 -1.95710 D82 1.42373 -0.00720 0.00000 -0.02943 -0.02943 1.39430 D83 -0.25256 -0.00338 0.00000 0.00982 0.00976 -0.24280 D84 2.68464 0.00906 0.00000 0.00777 0.00767 2.69231 D85 0.25003 0.00338 0.00000 0.01101 0.01106 0.26109 D86 -2.70667 -0.00819 0.00000 0.00502 0.00514 -2.70153 Item Value Threshold Converged? Maximum Force 0.030746 0.000450 NO RMS Force 0.009138 0.000300 NO Maximum Displacement 0.123068 0.001800 NO RMS Displacement 0.031056 0.001200 NO Predicted change in Energy=-6.937673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000920 0.389815 -0.038762 2 6 0 -1.332248 1.536655 0.022728 3 6 0 0.149513 1.382187 0.134780 4 6 0 -1.140701 -0.829695 0.036211 5 6 0 -0.363781 -0.744810 1.345486 6 6 0 0.444151 0.551886 1.379956 7 6 0 -0.128272 -0.761540 -1.101491 8 6 0 0.618025 0.562804 -1.062471 9 6 0 2.060995 0.155374 -0.904624 10 6 0 0.960612 -1.789101 -0.923686 11 8 0 2.155789 -1.180849 -1.011044 12 8 0 2.951687 0.869308 -0.513825 13 8 0 0.795633 -2.929201 -0.560494 14 1 0 -3.094970 0.324975 -0.124648 15 1 0 -1.813346 2.524662 -0.008474 16 1 0 0.659939 2.369731 0.174785 17 1 0 -1.748680 -1.759644 -0.015773 18 1 0 -1.079835 -0.755721 2.196705 19 1 0 0.325755 -1.613348 1.425837 20 1 0 1.529747 0.306839 1.406039 21 1 0 0.177586 1.131711 2.290891 22 1 0 -0.618740 -0.913025 -2.089309 23 1 0 0.487860 1.128087 -2.011716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328964 0.000000 3 C 2.374717 1.493999 0.000000 4 C 1.494256 2.374128 2.562575 0.000000 5 C 2.425642 2.809394 2.500679 1.524799 0.000000 6 C 2.831501 2.442832 1.525344 2.495230 1.528189 7 C 2.441684 2.827566 2.490200 1.524475 2.458341 8 C 2.817229 2.435078 1.524566 2.497854 2.910680 9 C 4.159788 3.779156 2.497838 3.479424 3.428246 10 C 3.781724 4.148923 3.440247 2.501476 2.827314 11 O 4.548686 4.540915 3.450682 3.476622 3.477297 12 O 4.998391 4.368677 2.921628 4.465063 4.129738 13 O 4.371359 4.981154 4.414628 2.917768 3.122269 14 H 1.099330 2.144080 3.422232 2.275589 3.281025 15 H 2.143286 1.099358 2.275651 3.421426 3.824120 16 H 3.323528 2.164704 1.112375 3.673940 3.481222 17 H 2.164330 3.322722 3.673813 1.112270 2.191087 18 H 2.675437 3.169365 3.214573 2.162617 1.112396 19 H 3.401636 3.826252 3.266668 2.166949 1.111879 20 H 3.815749 3.408373 2.162757 3.209273 2.166813 21 H 3.274688 2.754658 2.170793 3.266279 2.169838 22 H 2.795095 3.312208 3.287063 2.190256 3.448350 23 H 3.260616 2.760196 2.187805 3.267894 3.937492 6 7 8 9 10 6 C 0.000000 7 C 2.865369 0.000000 8 C 2.448633 1.520648 0.000000 9 C 2.826786 2.381676 1.507673 0.000000 10 C 3.324714 1.507702 2.380774 2.234321 0.000000 11 O 3.413057 2.323991 2.325444 1.343802 1.343893 12 O 3.158307 3.534284 2.416803 1.206547 3.346565 13 O 4.000857 2.417650 3.532369 3.351742 1.207872 14 H 3.852363 3.306968 3.836979 5.217385 4.642793 15 H 3.303918 3.851400 3.297175 4.628945 5.209703 16 H 2.191703 3.472033 2.190330 2.833983 4.311951 17 H 3.478468 2.191054 3.477159 4.355569 2.857524 18 H 2.167821 3.432725 3.904288 4.507011 3.868868 19 H 2.168954 2.705384 3.318545 3.401542 2.440121 20 H 1.113215 3.190324 2.643917 2.375780 3.185042 21 H 1.112230 3.896948 3.429676 3.835594 4.413363 22 H 3.912991 1.113234 2.182213 3.118643 2.149544 23 H 3.440546 2.186051 1.112454 2.155592 3.149173 11 12 13 14 15 11 O 0.000000 12 O 2.254733 0.000000 13 O 2.260476 4.367999 0.000000 14 H 5.533866 6.083569 5.090817 0.000000 15 H 5.521774 5.069627 6.070924 2.548466 0.000000 16 H 4.031175 2.824458 5.351423 4.286027 2.484900 17 H 4.070681 5.408595 2.852738 2.483945 4.284800 18 H 4.575985 5.122583 3.980394 3.258428 4.020170 19 H 3.078062 4.101388 2.428531 4.226400 4.874026 20 H 2.906446 2.454417 3.857217 4.871482 4.253923 21 H 4.490433 3.953596 5.000338 4.146718 3.345325 22 H 2.988712 4.290316 2.898740 3.394738 4.192212 23 H 3.019026 2.895011 4.319995 4.128279 3.355435 16 17 18 19 20 16 H 0.000000 17 H 4.784297 0.000000 18 H 4.108944 2.519975 0.000000 19 H 4.188284 2.530400 1.818088 0.000000 20 H 2.555010 4.127952 2.926449 2.266518 0.000000 21 H 2.498652 4.170267 2.269885 2.881947 1.814309 22 H 4.187795 2.508601 4.313614 3.706585 4.280364 23 H 2.520333 4.162318 4.870031 4.399831 3.666200 21 22 23 21 H 0.000000 22 H 4.899105 0.000000 23 H 4.313781 2.323085 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 2.341017 0.584985 -0.586806 2 6 0 2.302156 -0.742366 -0.534129 3 6 0 1.024284 -1.301919 0.000637 4 6 0 1.106056 1.258014 -0.082124 5 6 0 0.905325 0.795622 1.356943 6 6 0 0.806660 -0.728843 1.397382 7 6 0 -0.075706 0.744082 -0.896579 8 6 0 -0.108976 -0.776021 -0.873122 9 6 0 -1.450831 -1.094773 -0.264107 10 6 0 -1.385972 1.138606 -0.263557 11 8 0 -2.151154 0.043106 -0.120640 12 8 0 -1.762068 -2.149616 0.232074 13 8 0 -1.632919 2.216463 0.222444 14 1 0 3.204954 1.156209 -0.955374 15 1 0 3.130628 -1.389244 -0.856262 16 1 0 1.041665 -2.414053 0.015934 17 1 0 1.192177 2.365175 -0.144749 18 1 0 1.772282 1.125327 1.971032 19 1 0 -0.030302 1.238460 1.762863 20 1 0 -0.205240 -1.021291 1.757633 21 1 0 1.574181 -1.132562 2.093786 22 1 0 -0.043109 1.125366 -1.941974 23 1 0 -0.052194 -1.197342 -1.901138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3221590 0.9793144 0.7220770 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 851.1843016146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.695113460 A.U. after 17 cycles Convg = 0.5329D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020525956 0.022336650 -0.004181468 2 6 -0.029415616 0.007362864 -0.004811226 3 6 0.014145198 0.034795472 0.002491421 4 6 -0.023925087 -0.028911494 -0.000816650 5 6 -0.000715384 -0.025075315 0.028923130 6 6 0.022747134 0.009110735 0.029445810 7 6 -0.009851558 -0.005616720 -0.035435297 8 6 -0.000702481 0.013429074 -0.035448129 9 6 0.012702812 0.056718030 0.027735121 10 6 -0.043184938 -0.041601118 0.023789628 11 8 0.037709302 -0.022767015 -0.006418504 12 8 -0.007853686 -0.020505534 -0.022044995 13 8 0.015574983 0.020351774 -0.020534781 14 1 0.019736421 0.000390478 0.002083608 15 1 0.009505966 -0.017423676 0.001179281 16 1 -0.006130688 -0.021009611 -0.001852477 17 1 0.015234262 0.015718734 0.000061252 18 1 0.013706634 -0.005249079 -0.015711301 19 1 -0.018698115 0.013246579 0.004573556 20 1 -0.020359500 0.011083921 0.006844664 21 1 0.009494581 -0.008850691 -0.016967251 22 1 0.007156703 0.000447818 0.018921991 23 1 0.003649013 -0.007981875 0.018172617 ------------------------------------------------------------------- Cartesian Forces: Max 0.056718030 RMS 0.019932875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030113973 RMS 0.008951923 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.00154 0.00675 0.01111 0.01422 0.01718 Eigenvalues --- 0.02406 0.02578 0.03040 0.03178 0.03348 Eigenvalues --- 0.04206 0.04687 0.04715 0.05000 0.05161 Eigenvalues --- 0.05195 0.05614 0.05676 0.05907 0.06096 Eigenvalues --- 0.06823 0.07535 0.08129 0.08471 0.09407 Eigenvalues --- 0.10013 0.10288 0.10401 0.11872 0.13043 Eigenvalues --- 0.13091 0.14056 0.14475 0.19921 0.20513 Eigenvalues --- 0.22750 0.23328 0.24487 0.24770 0.27320 Eigenvalues --- 0.27917 0.28952 0.29599 0.30184 0.30781 Eigenvalues --- 0.30974 0.31126 0.31335 0.31404 0.31473 Eigenvalues --- 0.31550 0.31868 0.32073 0.33814 0.34140 Eigenvalues --- 0.35255 0.35893 0.40803 0.43918 0.47716 Eigenvalues --- 0.59919 0.92159 0.934291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D61 D57 D55 D56 1 0.22628 0.20960 0.20937 0.20064 0.19780 D60 D54 D59 D53 D19 1 0.19269 0.18373 0.18112 0.17216 -0.14502 RFO step: Lambda0=1.729829478D-03 Lambda=-3.46687051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.100 Iteration 1 RMS(Cart)= 0.03107668 RMS(Int)= 0.00044640 Iteration 2 RMS(Cart)= 0.00056406 RMS(Int)= 0.00009803 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51138 -0.01182 0.00000 -0.00167 -0.00157 2.50981 R2 2.82373 0.01418 0.00000 0.00448 0.00453 2.82826 R3 2.07743 -0.01983 0.00000 -0.00519 -0.00519 2.07224 R4 2.82325 0.01415 0.00000 0.00321 0.00325 2.82649 R5 2.07748 -0.01985 0.00000 -0.00525 -0.00525 2.07224 R6 2.88248 0.01948 0.00000 0.00554 0.00555 2.88803 R7 2.88101 0.01779 0.00000 0.00368 0.00364 2.88466 R8 2.10208 -0.02153 0.00000 -0.00621 -0.00621 2.09587 R9 2.88145 0.01909 0.00000 0.00409 0.00409 2.88554 R10 2.88084 0.01738 0.00000 0.00388 0.00384 2.88468 R11 2.10189 -0.02147 0.00000 -0.00611 -0.00611 2.09577 R12 2.88786 0.02252 0.00000 0.00493 0.00495 2.89281 R13 2.10212 -0.02079 0.00000 -0.00574 -0.00574 2.09638 R14 2.10115 -0.02161 0.00000 -0.00689 -0.00689 2.09426 R15 2.10367 -0.02213 0.00000 -0.00419 -0.00419 2.09948 R16 2.10181 -0.02079 0.00000 -0.00607 -0.00607 2.09574 R17 2.87361 0.02122 0.00000 0.00312 0.00289 2.87650 R18 2.84914 0.01116 0.00000 0.00204 0.00201 2.85115 R19 2.10371 -0.02000 0.00000 -0.00499 -0.00499 2.09872 R20 2.84909 0.01122 0.00000 0.00099 0.00096 2.85005 R21 2.10223 -0.01999 0.00000 -0.00661 -0.00661 2.09562 R22 2.53942 0.03011 0.00000 0.00686 0.00696 2.54638 R23 2.28004 -0.02507 0.00000 -0.00350 -0.00350 2.27654 R24 2.53959 0.02902 0.00000 0.00664 0.00673 2.54632 R25 2.28255 -0.02751 0.00000 -0.00329 -0.00329 2.27926 A1 1.99578 0.00361 0.00000 0.00068 0.00055 1.99633 A2 2.15946 -0.00100 0.00000 0.00060 0.00065 2.16011 A3 2.12787 -0.00262 0.00000 -0.00138 -0.00133 2.12654 A4 1.99685 0.00383 0.00000 0.00034 0.00020 1.99705 A5 2.15802 -0.00092 0.00000 0.00078 0.00083 2.15885 A6 2.12831 -0.00291 0.00000 -0.00114 -0.00109 2.12723 A7 1.88503 -0.00315 0.00000 0.00786 0.00780 1.89282 A8 1.87702 -0.00454 0.00000 -0.00633 -0.00636 1.87066 A9 1.94551 0.00295 0.00000 0.00237 0.00238 1.94790 A10 1.86413 0.01017 0.00000 -0.00178 -0.00188 1.86225 A11 1.94471 -0.00202 0.00000 -0.00023 -0.00016 1.94455 A12 1.94375 -0.00323 0.00000 -0.00198 -0.00192 1.94183 A13 1.86604 -0.00316 0.00000 -0.00783 -0.00791 1.85813 A14 1.88430 -0.00430 0.00000 0.00288 0.00286 1.88715 A15 1.94479 0.00307 0.00000 0.00089 0.00092 1.94570 A16 1.87542 0.01002 0.00000 0.00428 0.00419 1.87961 A17 1.94463 -0.00210 0.00000 -0.00014 -0.00006 1.94457 A18 1.94498 -0.00336 0.00000 -0.00017 -0.00011 1.94487 A19 1.91344 -0.00286 0.00000 -0.00450 -0.00495 1.90850 A20 1.90554 -0.00112 0.00000 -0.00484 -0.00474 1.90080 A21 1.91192 0.00190 0.00000 0.00394 0.00409 1.91601 A22 1.90856 0.00318 0.00000 0.00086 0.00097 1.90954 A23 1.91062 0.00305 0.00000 0.00310 0.00322 1.91383 A24 1.91371 -0.00417 0.00000 0.00141 0.00135 1.91506 A25 1.91914 -0.00325 0.00000 0.00141 0.00097 1.92012 A26 1.90426 0.00187 0.00000 -0.00244 -0.00233 1.90193 A27 1.91614 -0.00072 0.00000 0.00448 0.00461 1.92075 A28 1.90638 0.00321 0.00000 -0.00016 -0.00004 1.90634 A29 1.91146 0.00321 0.00000 0.00269 0.00281 1.91427 A30 1.90634 -0.00432 0.00000 -0.00609 -0.00615 1.90020 A31 1.92380 -0.00257 0.00000 0.00279 0.00256 1.92636 A32 1.94030 0.00434 0.00000 0.00476 0.00493 1.94523 A33 1.94285 -0.00142 0.00000 0.00017 0.00024 1.94310 A34 1.80913 0.00287 0.00000 -0.00141 -0.00150 1.80764 A35 1.93639 0.00130 0.00000 -0.00201 -0.00193 1.93446 A36 1.90720 -0.00421 0.00000 -0.00444 -0.00447 1.90273 A37 1.91495 -0.00269 0.00000 -0.00401 -0.00427 1.91069 A38 1.93600 0.00409 0.00000 -0.00272 -0.00250 1.93350 A39 1.94017 -0.00106 0.00000 -0.00174 -0.00167 1.93850 A40 1.81012 0.00333 0.00000 0.00295 0.00285 1.81297 A41 1.94252 0.00109 0.00000 0.00352 0.00363 1.94615 A42 1.91627 -0.00443 0.00000 0.00229 0.00223 1.91850 A43 1.90491 -0.00197 0.00000 -0.00062 -0.00074 1.90417 A44 2.19019 0.01527 0.00000 0.00431 0.00438 2.19457 A45 2.16754 -0.01123 0.00000 -0.00259 -0.00256 2.16499 A46 1.90303 -0.00138 0.00000 -0.00087 -0.00101 1.90202 A47 2.18967 0.01593 0.00000 0.00696 0.00701 2.19667 A48 2.17515 -0.01294 0.00000 -0.00396 -0.00395 2.17119 A49 1.96294 -0.00389 0.00000 -0.00122 -0.00132 1.96162 D1 0.01470 -0.00001 0.00000 0.01457 0.01457 0.02927 D2 -3.13043 0.00007 0.00000 0.00679 0.00680 -3.12363 D3 -3.13991 -0.00010 0.00000 0.00618 0.00616 -3.13374 D4 -0.00185 -0.00002 0.00000 -0.00160 -0.00161 -0.00346 D5 1.00929 0.00377 0.00000 -0.00061 -0.00072 1.00857 D6 -1.00396 -0.00416 0.00000 -0.00305 -0.00298 -1.00695 D7 3.13798 0.00098 0.00000 -0.00535 -0.00537 3.13262 D8 -2.11956 0.00384 0.00000 0.00759 0.00750 -2.11206 D9 2.15038 -0.00409 0.00000 0.00515 0.00523 2.15561 D10 0.00914 0.00105 0.00000 0.00285 0.00285 0.01199 D11 -1.00738 -0.00380 0.00000 -0.00003 0.00010 -1.00729 D12 0.99865 0.00417 0.00000 -0.00137 -0.00145 0.99720 D13 3.13395 -0.00103 0.00000 -0.00658 -0.00657 3.12737 D14 2.13768 -0.00389 0.00000 0.00760 0.00771 2.14538 D15 -2.13948 0.00408 0.00000 0.00625 0.00616 -2.13331 D16 -0.00418 -0.00111 0.00000 0.00105 0.00104 -0.00314 D17 0.91680 -0.00042 0.00000 -0.03742 -0.03746 0.87934 D18 3.00726 0.00269 0.00000 -0.03826 -0.03836 2.96890 D19 -1.18733 -0.00188 0.00000 -0.04449 -0.04452 -1.23185 D20 -1.09770 0.00126 0.00000 -0.03302 -0.03294 -1.13064 D21 0.99275 0.00437 0.00000 -0.03386 -0.03383 0.95892 D22 3.08135 -0.00020 0.00000 -0.04009 -0.03999 3.04135 D23 3.05915 -0.00016 0.00000 -0.02929 -0.02927 3.02989 D24 -1.13358 0.00295 0.00000 -0.03013 -0.03016 -1.16374 D25 0.95502 -0.00162 0.00000 -0.03636 -0.03632 0.91869 D26 -0.97948 -0.00007 0.00000 -0.02824 -0.02823 -1.00772 D27 -2.96905 -0.00485 0.00000 -0.02796 -0.02782 -2.99688 D28 1.17669 -0.00130 0.00000 -0.02777 -0.02775 1.14894 D29 1.04038 -0.00088 0.00000 -0.02312 -0.02325 1.01713 D30 -0.94919 -0.00566 0.00000 -0.02284 -0.02284 -0.97202 D31 -3.08662 -0.00211 0.00000 -0.02265 -0.02277 -3.10939 D32 -3.11587 0.00129 0.00000 -0.02574 -0.02580 3.14151 D33 1.17775 -0.00348 0.00000 -0.02546 -0.02539 1.15235 D34 -0.95969 0.00007 0.00000 -0.02528 -0.02532 -0.98501 D35 -1.00276 0.00072 0.00000 -0.03562 -0.03558 -1.03835 D36 1.08769 0.00219 0.00000 -0.04024 -0.04022 1.04748 D37 -3.09966 -0.00244 0.00000 -0.03909 -0.03900 -3.13866 D38 1.01642 -0.00091 0.00000 -0.03408 -0.03417 0.98225 D39 3.10688 0.00055 0.00000 -0.03870 -0.03880 3.06807 D40 -1.08048 -0.00407 0.00000 -0.03754 -0.03758 -1.11806 D41 -3.13156 0.00026 0.00000 -0.03153 -0.03155 3.12007 D42 -1.04110 0.00173 0.00000 -0.03615 -0.03619 -1.07729 D43 1.05473 -0.00290 0.00000 -0.03500 -0.03497 1.01976 D44 0.93008 0.00000 0.00000 -0.02775 -0.02776 0.90232 D45 2.92608 0.00449 0.00000 -0.02505 -0.02518 2.90090 D46 -1.22639 0.00115 0.00000 -0.02727 -0.02728 -1.25367 D47 -1.07700 0.00075 0.00000 -0.02223 -0.02210 -1.09909 D48 0.91900 0.00525 0.00000 -0.01953 -0.01952 0.89948 D49 3.04972 0.00191 0.00000 -0.02175 -0.02162 3.02810 D50 3.07120 -0.00120 0.00000 -0.02480 -0.02475 3.04645 D51 -1.21599 0.00329 0.00000 -0.02210 -0.02217 -1.23816 D52 0.91474 -0.00005 0.00000 -0.02432 -0.02427 0.89046 D53 0.05927 -0.00036 0.00000 0.05110 0.05106 0.11033 D54 -2.02990 -0.00265 0.00000 0.05333 0.05335 -1.97655 D55 2.16622 -0.00126 0.00000 0.05923 0.05918 2.22541 D56 -2.02934 0.00081 0.00000 0.05923 0.05924 -1.97010 D57 2.16468 -0.00148 0.00000 0.06146 0.06153 2.22621 D58 0.07762 -0.00009 0.00000 0.06736 0.06736 0.14498 D59 2.15696 0.00210 0.00000 0.05508 0.05501 2.21197 D60 0.06779 -0.00020 0.00000 0.05731 0.05730 0.12510 D61 -2.01927 0.00120 0.00000 0.06321 0.06314 -1.95613 D62 0.03497 0.00006 0.00000 0.03893 0.03892 0.07389 D63 2.10412 0.00535 0.00000 0.03547 0.03553 2.13965 D64 -2.11983 0.00256 0.00000 0.04155 0.04157 -2.07826 D65 -2.04287 -0.00537 0.00000 0.03279 0.03275 -2.01013 D66 0.02627 -0.00008 0.00000 0.02933 0.02936 0.05563 D67 2.08551 -0.00287 0.00000 0.03542 0.03540 2.12091 D68 2.19519 -0.00265 0.00000 0.03971 0.03969 2.23488 D69 -2.01885 0.00264 0.00000 0.03625 0.03630 -1.98255 D70 0.04039 -0.00015 0.00000 0.04233 0.04234 0.08273 D71 -2.23239 -0.00296 0.00000 -0.03081 -0.03057 -2.26296 D72 0.72838 0.00470 0.00000 -0.01899 -0.01880 0.70958 D73 -0.16592 -0.00223 0.00000 -0.02601 -0.02601 -0.19193 D74 2.79485 0.00543 0.00000 -0.01419 -0.01424 2.78061 D75 1.89951 -0.00117 0.00000 -0.03115 -0.03108 1.86843 D76 -1.42290 0.00649 0.00000 -0.01933 -0.01931 -1.44221 D77 2.17483 0.00319 0.00000 -0.02936 -0.02957 2.14525 D78 -0.75695 -0.00540 0.00000 -0.03449 -0.03467 -0.79162 D79 0.12026 0.00253 0.00000 -0.02501 -0.02498 0.09528 D80 -2.81152 -0.00607 0.00000 -0.03014 -0.03007 -2.84159 D81 -1.95710 0.00155 0.00000 -0.03182 -0.03186 -1.98896 D82 1.39430 -0.00704 0.00000 -0.03695 -0.03695 1.35735 D83 -0.24280 -0.00334 0.00000 0.00969 0.00963 -0.23318 D84 2.69231 0.00899 0.00000 0.01575 0.01563 2.70794 D85 0.26109 0.00328 0.00000 0.01098 0.01102 0.27211 D86 -2.70153 -0.00797 0.00000 -0.00211 -0.00194 -2.70347 Item Value Threshold Converged? Maximum Force 0.030114 0.000450 NO RMS Force 0.008952 0.000300 NO Maximum Displacement 0.140036 0.001800 NO RMS Displacement 0.031077 0.001200 NO Predicted change in Energy=-3.063183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003370 0.395344 -0.048727 2 6 0 -1.330327 1.537507 0.031400 3 6 0 0.152236 1.375060 0.144472 4 6 0 -1.149814 -0.831552 0.029561 5 6 0 -0.395399 -0.750034 1.354639 6 6 0 0.452902 0.524024 1.377749 7 6 0 -0.120032 -0.766231 -1.095386 8 6 0 0.611212 0.568509 -1.067551 9 6 0 2.063184 0.182751 -0.934951 10 6 0 0.981437 -1.777582 -0.894625 11 8 0 2.172126 -1.158042 -1.013200 12 8 0 2.956375 0.912871 -0.587929 13 8 0 0.838378 -2.910205 -0.505458 14 1 0 -3.094255 0.336100 -0.143339 15 1 0 -1.804470 2.525983 0.007068 16 1 0 0.667956 2.355718 0.193654 17 1 0 -1.760065 -1.755492 -0.032804 18 1 0 -1.130091 -0.718852 2.185260 19 1 0 0.260081 -1.636399 1.468147 20 1 0 1.528861 0.247274 1.372065 21 1 0 0.235672 1.100674 2.299814 22 1 0 -0.592341 -0.937337 -2.085872 23 1 0 0.455546 1.137012 -2.006885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328135 0.000000 3 C 2.375670 1.495716 0.000000 4 C 1.496651 2.375927 2.564698 0.000000 5 C 2.422168 2.803194 2.506079 1.526964 0.000000 6 C 2.843355 2.453509 1.528278 2.494774 1.530808 7 C 2.447798 2.835783 2.489278 1.526507 2.465504 8 C 2.811410 2.432328 1.526494 2.503005 2.935783 9 C 4.167428 3.779565 2.497694 3.504633 3.486680 10 C 3.787641 4.146274 3.421469 2.508251 2.830322 11 O 4.558288 4.541404 3.440460 3.497032 3.516435 12 O 5.015740 4.376020 2.934829 4.503897 4.215828 13 O 4.383012 4.977312 4.388245 2.925739 3.106204 14 H 1.096581 2.141344 3.420815 2.274677 3.272224 15 H 2.140629 1.096580 2.274247 3.420837 3.812311 16 H 3.322319 2.165394 1.109088 3.672861 3.481998 17 H 2.164613 3.321541 3.672694 1.109036 2.190492 18 H 2.644759 3.125758 3.192749 2.158733 1.109359 19 H 3.398837 3.829793 3.291296 2.169126 1.108233 20 H 3.810148 3.411310 2.161939 3.184569 2.167418 21 H 3.320609 2.790856 2.174339 3.287418 2.171802 22 H 2.813717 3.339508 3.297880 2.190211 3.451230 23 H 3.229663 2.739406 2.185635 3.255693 3.947771 6 7 8 9 10 6 C 0.000000 7 C 2.847702 0.000000 8 C 2.450823 1.522176 0.000000 9 C 2.838672 2.385946 1.508183 0.000000 10 C 3.277259 1.508765 2.381410 2.239355 0.000000 11 O 3.391418 2.326856 2.328172 1.347486 1.347453 12 O 3.206629 3.541352 2.418349 1.204694 3.351564 13 O 3.935605 2.421402 3.531147 3.354250 1.206130 14 H 3.864109 3.311725 3.826050 5.220090 4.652241 15 H 3.313960 3.858938 3.289685 4.619187 5.205286 16 H 2.191674 3.468301 2.188144 2.818190 4.285650 17 H 3.476071 2.190303 3.477734 4.380398 2.873857 18 H 2.168567 3.432943 3.907712 4.554735 3.881385 19 H 2.170893 2.733747 3.378560 3.512174 2.474465 20 H 1.110995 3.135977 2.626213 2.368963 3.088300 21 H 1.109016 3.890917 3.429778 3.827020 4.364053 22 H 3.901895 1.110593 2.180158 3.103391 2.145195 23 H 3.439696 2.187340 1.108953 2.155031 3.163628 11 12 13 14 15 11 O 0.000000 12 O 2.254902 0.000000 13 O 2.259814 4.371340 0.000000 14 H 5.542913 6.094296 5.112262 0.000000 15 H 5.516004 5.061798 6.066256 2.545929 0.000000 16 H 4.008184 2.815944 5.314861 4.283299 2.485296 17 H 4.096370 5.447304 2.882476 2.483352 4.281891 18 H 4.618190 5.201182 3.989594 3.223854 3.965887 19 H 3.168884 4.242195 2.419116 4.211793 4.870579 20 H 2.842216 2.514436 3.737851 4.865957 4.262256 21 H 4.452832 3.971971 4.931526 4.200236 3.383840 22 H 2.973485 4.273229 2.904630 3.413890 4.224244 23 H 3.033370 2.884064 4.333683 4.088441 3.330603 16 17 18 19 20 16 H 0.000000 17 H 4.780023 0.000000 18 H 4.080742 2.528101 0.000000 19 H 4.210427 2.519528 1.813483 0.000000 20 H 2.564243 4.098995 2.943588 2.273160 0.000000 21 H 2.489562 4.193060 2.277961 2.860739 1.805920 22 H 4.198667 2.499609 4.310392 3.721070 4.226125 23 H 2.524428 4.143973 4.851037 4.450377 3.655262 21 22 23 21 H 0.000000 22 H 4.906459 0.000000 23 H 4.312461 2.325345 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 2.360429 0.490097 -0.619722 2 6 0 2.277250 -0.830402 -0.504357 3 6 0 0.979113 -1.321958 0.052760 4 6 0 1.154035 1.230029 -0.132819 5 6 0 0.964769 0.834300 1.329780 6 6 0 0.767446 -0.680822 1.423809 7 6 0 -0.058605 0.725351 -0.910655 8 6 0 -0.129520 -0.794123 -0.854161 9 6 0 -1.486541 -1.070921 -0.257090 10 6 0 -1.349849 1.164244 -0.265338 11 8 0 -2.152654 0.092125 -0.118037 12 8 0 -1.841275 -2.113787 0.230640 13 8 0 -1.566332 2.248873 0.215770 14 1 0 3.238905 1.013116 -1.016233 15 1 0 3.078954 -1.518418 -0.798284 16 1 0 0.954591 -2.429011 0.115281 17 1 0 1.278372 2.326570 -0.242809 18 1 0 1.870652 1.124212 1.900747 19 1 0 0.078168 1.352254 1.746724 20 1 0 -0.267574 -0.894372 1.766504 21 1 0 1.482925 -1.105851 2.156856 22 1 0 -0.040499 1.081143 -1.962559 23 1 0 -0.063588 -1.242101 -1.866458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3210979 0.9754478 0.7198553 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 850.3954909474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.698169768 A.U. after 14 cycles Convg = 0.6539D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018450038 0.020556165 -0.003918031 2 6 -0.026771610 0.006782519 -0.004525924 3 6 0.012920605 0.031763065 0.002759774 4 6 -0.022156021 -0.026251695 -0.001034502 5 6 -0.001807079 -0.022122798 0.026690278 6 6 0.021546422 0.006987144 0.026243435 7 6 -0.008420200 -0.005638954 -0.032595223 8 6 -0.001266717 0.012121294 -0.032428991 9 6 0.011343821 0.052299787 0.024578310 10 6 -0.038545495 -0.037348914 0.023469476 11 8 0.034453928 -0.020466651 -0.005763938 12 8 -0.007228215 -0.019090943 -0.019850582 13 8 0.013712691 0.018004879 -0.019727908 14 1 0.017920377 0.000235723 0.002061316 15 1 0.008571033 -0.015877809 0.001001230 16 1 -0.005572707 -0.019090417 -0.001998522 17 1 0.013992756 0.014172496 0.000282394 18 1 0.012820845 -0.005697600 -0.013719050 19 1 -0.016521758 0.012671820 0.003413287 20 1 -0.018057443 0.010616723 0.007085287 21 1 0.007627963 -0.008103056 -0.015838751 22 1 0.006016310 0.000742099 0.017412269 23 1 0.003870534 -0.007264876 0.016404364 ------------------------------------------------------------------- Cartesian Forces: Max 0.052299787 RMS 0.018165150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027370944 RMS 0.008145254 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00171 0.00675 0.01111 0.01422 0.01718 Eigenvalues --- 0.02406 0.02580 0.03040 0.03178 0.03347 Eigenvalues --- 0.04205 0.04687 0.04714 0.05000 0.05160 Eigenvalues --- 0.05195 0.05612 0.05676 0.05906 0.06095 Eigenvalues --- 0.06821 0.07533 0.08129 0.08471 0.09406 Eigenvalues --- 0.10013 0.10286 0.10401 0.11872 0.13040 Eigenvalues --- 0.13089 0.14056 0.14473 0.19914 0.20506 Eigenvalues --- 0.22742 0.23318 0.24483 0.24767 0.27312 Eigenvalues --- 0.27914 0.28930 0.29592 0.30165 0.30776 Eigenvalues --- 0.30970 0.31121 0.31331 0.31402 0.31473 Eigenvalues --- 0.31547 0.31861 0.32074 0.33814 0.34140 Eigenvalues --- 0.35246 0.35890 0.40796 0.43915 0.47703 Eigenvalues --- 0.59907 0.92158 0.934291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D61 D57 D55 D56 1 0.22432 0.20889 0.20833 0.20036 0.19367 D60 D54 D59 D53 D19 1 0.19290 0.18438 0.17824 0.16972 -0.14716 RFO step: Lambda0=2.166279420D-03 Lambda=-2.96158982D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.136 Iteration 1 RMS(Cart)= 0.03094993 RMS(Int)= 0.00044831 Iteration 2 RMS(Cart)= 0.00056343 RMS(Int)= 0.00009671 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50981 -0.01076 0.00000 -0.00209 -0.00199 2.50782 R2 2.82826 0.01295 0.00000 0.00558 0.00564 2.83390 R3 2.07224 -0.01802 0.00000 -0.00651 -0.00651 2.06573 R4 2.82649 0.01292 0.00000 0.00440 0.00443 2.83092 R5 2.07224 -0.01804 0.00000 -0.00656 -0.00656 2.06568 R6 2.88803 0.01785 0.00000 0.00706 0.00706 2.89509 R7 2.88466 0.01629 0.00000 0.00514 0.00510 2.88976 R8 2.09587 -0.01956 0.00000 -0.00773 -0.00773 2.08814 R9 2.88554 0.01752 0.00000 0.00581 0.00581 2.89136 R10 2.88468 0.01575 0.00000 0.00508 0.00504 2.88972 R11 2.09577 -0.01952 0.00000 -0.00771 -0.00771 2.08806 R12 2.89281 0.02025 0.00000 0.00567 0.00569 2.89849 R13 2.09638 -0.01892 0.00000 -0.00729 -0.00729 2.08910 R14 2.09426 -0.01956 0.00000 -0.00805 -0.00805 2.08620 R15 2.09948 -0.02017 0.00000 -0.00570 -0.00570 2.09377 R16 2.09574 -0.01888 0.00000 -0.00754 -0.00754 2.08820 R17 2.87650 0.01927 0.00000 0.00383 0.00360 2.88010 R18 2.85115 0.01009 0.00000 0.00234 0.00232 2.85347 R19 2.09872 -0.01820 0.00000 -0.00654 -0.00654 2.09218 R20 2.85005 0.01021 0.00000 0.00134 0.00131 2.85136 R21 2.09562 -0.01816 0.00000 -0.00808 -0.00808 2.08754 R22 2.54638 0.02737 0.00000 0.00866 0.00876 2.55514 R23 2.27654 -0.02265 0.00000 -0.00431 -0.00431 2.27223 R24 2.54632 0.02636 0.00000 0.00842 0.00851 2.55483 R25 2.27926 -0.02490 0.00000 -0.00419 -0.00419 2.27506 A1 1.99633 0.00328 0.00000 0.00075 0.00062 1.99695 A2 2.16011 -0.00088 0.00000 0.00082 0.00087 2.16098 A3 2.12654 -0.00241 0.00000 -0.00173 -0.00168 2.12486 A4 1.99705 0.00348 0.00000 0.00051 0.00037 1.99742 A5 2.15885 -0.00080 0.00000 0.00104 0.00109 2.15994 A6 2.12723 -0.00268 0.00000 -0.00162 -0.00156 2.12567 A7 1.89282 -0.00282 0.00000 0.00778 0.00771 1.90054 A8 1.87066 -0.00419 0.00000 -0.00712 -0.00715 1.86351 A9 1.94790 0.00271 0.00000 0.00280 0.00281 1.95070 A10 1.86225 0.00919 0.00000 -0.00174 -0.00184 1.86042 A11 1.94455 -0.00180 0.00000 0.00005 0.00011 1.94465 A12 1.94183 -0.00293 0.00000 -0.00199 -0.00192 1.93991 A13 1.85813 -0.00286 0.00000 -0.00765 -0.00772 1.85041 A14 1.88715 -0.00389 0.00000 0.00213 0.00210 1.88925 A15 1.94570 0.00283 0.00000 0.00159 0.00162 1.94733 A16 1.87961 0.00904 0.00000 0.00394 0.00385 1.88346 A17 1.94457 -0.00186 0.00000 0.00037 0.00045 1.94502 A18 1.94487 -0.00309 0.00000 -0.00054 -0.00048 1.94439 A19 1.90850 -0.00255 0.00000 -0.00517 -0.00561 1.90289 A20 1.90080 -0.00104 0.00000 -0.00439 -0.00430 1.89650 A21 1.91601 0.00181 0.00000 0.00472 0.00488 1.92089 A22 1.90954 0.00285 0.00000 0.00125 0.00136 1.91090 A23 1.91383 0.00271 0.00000 0.00283 0.00294 1.91677 A24 1.91506 -0.00381 0.00000 0.00070 0.00063 1.91569 A25 1.92012 -0.00291 0.00000 0.00054 0.00012 1.92024 A26 1.90193 0.00169 0.00000 -0.00216 -0.00206 1.89987 A27 1.92075 -0.00063 0.00000 0.00489 0.00502 1.92577 A28 1.90634 0.00287 0.00000 -0.00070 -0.00059 1.90574 A29 1.91427 0.00290 0.00000 0.00352 0.00363 1.91790 A30 1.90020 -0.00392 0.00000 -0.00623 -0.00629 1.89391 A31 1.92636 -0.00229 0.00000 0.00242 0.00220 1.92856 A32 1.94523 0.00384 0.00000 0.00455 0.00471 1.94994 A33 1.94310 -0.00128 0.00000 0.00026 0.00033 1.94343 A34 1.80764 0.00264 0.00000 -0.00124 -0.00132 1.80632 A35 1.93446 0.00116 0.00000 -0.00154 -0.00146 1.93300 A36 1.90273 -0.00377 0.00000 -0.00461 -0.00464 1.89809 A37 1.91069 -0.00246 0.00000 -0.00454 -0.00479 1.90590 A38 1.93350 0.00383 0.00000 -0.00185 -0.00163 1.93187 A39 1.93850 -0.00098 0.00000 -0.00206 -0.00200 1.93650 A40 1.81297 0.00300 0.00000 0.00291 0.00281 1.81578 A41 1.94615 0.00100 0.00000 0.00385 0.00395 1.95010 A42 1.91850 -0.00408 0.00000 0.00197 0.00191 1.92041 A43 1.90417 -0.00178 0.00000 -0.00082 -0.00096 1.90321 A44 2.19457 0.01399 0.00000 0.00617 0.00623 2.20080 A45 2.16499 -0.01033 0.00000 -0.00341 -0.00339 2.16160 A46 1.90202 -0.00128 0.00000 -0.00121 -0.00135 1.90067 A47 2.19667 0.01452 0.00000 0.00857 0.00859 2.20527 A48 2.17119 -0.01185 0.00000 -0.00492 -0.00493 2.16626 A49 1.96162 -0.00350 0.00000 -0.00131 -0.00139 1.96023 D1 0.02927 -0.00002 0.00000 0.01405 0.01406 0.04333 D2 -3.12363 0.00009 0.00000 0.00658 0.00659 -3.11704 D3 -3.13374 -0.00012 0.00000 0.00583 0.00582 -3.12793 D4 -0.00346 -0.00001 0.00000 -0.00164 -0.00165 -0.00511 D5 1.00857 0.00337 0.00000 -0.00117 -0.00127 1.00730 D6 -1.00695 -0.00378 0.00000 -0.00291 -0.00285 -1.00979 D7 3.13262 0.00091 0.00000 -0.00471 -0.00473 3.12789 D8 -2.11206 0.00345 0.00000 0.00684 0.00675 -2.10531 D9 2.15561 -0.00370 0.00000 0.00510 0.00517 2.16078 D10 0.01199 0.00099 0.00000 0.00330 0.00329 0.01528 D11 -1.00729 -0.00337 0.00000 0.00081 0.00093 -1.00635 D12 0.99720 0.00379 0.00000 -0.00100 -0.00108 0.99613 D13 3.12737 -0.00094 0.00000 -0.00646 -0.00645 3.12092 D14 2.14538 -0.00349 0.00000 0.00811 0.00822 2.15360 D15 -2.13331 0.00368 0.00000 0.00630 0.00621 -2.12710 D16 -0.00314 -0.00106 0.00000 0.00085 0.00083 -0.00231 D17 0.87934 -0.00034 0.00000 -0.03737 -0.03741 0.84193 D18 2.96890 0.00246 0.00000 -0.03923 -0.03933 2.92957 D19 -1.23185 -0.00167 0.00000 -0.04524 -0.04528 -1.27713 D20 -1.13064 0.00122 0.00000 -0.03201 -0.03192 -1.16256 D21 0.95892 0.00402 0.00000 -0.03387 -0.03384 0.92508 D22 3.04135 -0.00011 0.00000 -0.03987 -0.03978 3.00157 D23 3.02989 -0.00005 0.00000 -0.02847 -0.02844 3.00144 D24 -1.16374 0.00276 0.00000 -0.03033 -0.03036 -1.19410 D25 0.91869 -0.00137 0.00000 -0.03634 -0.03631 0.88238 D26 -1.00772 -0.00002 0.00000 -0.02783 -0.02782 -1.03554 D27 -2.99688 -0.00435 0.00000 -0.02771 -0.02757 -3.02444 D28 1.14894 -0.00112 0.00000 -0.02751 -0.02748 1.12146 D29 1.01713 -0.00079 0.00000 -0.02316 -0.02328 0.99385 D30 -0.97202 -0.00512 0.00000 -0.02304 -0.02303 -0.99505 D31 -3.10939 -0.00189 0.00000 -0.02284 -0.02295 -3.13234 D32 3.14151 0.00117 0.00000 -0.02540 -0.02546 3.11605 D33 1.15235 -0.00316 0.00000 -0.02528 -0.02521 1.12714 D34 -0.98501 0.00007 0.00000 -0.02508 -0.02513 -1.01014 D35 -1.03835 0.00077 0.00000 -0.03414 -0.03411 -1.07246 D36 1.04748 0.00211 0.00000 -0.03832 -0.03829 1.00919 D37 -3.13866 -0.00210 0.00000 -0.03731 -0.03723 3.10730 D38 0.98225 -0.00079 0.00000 -0.03358 -0.03368 0.94857 D39 3.06807 0.00055 0.00000 -0.03776 -0.03786 3.03021 D40 -1.11806 -0.00366 0.00000 -0.03675 -0.03680 -1.15486 D41 3.12007 0.00024 0.00000 -0.03139 -0.03141 3.08866 D42 -1.07729 0.00158 0.00000 -0.03556 -0.03559 -1.11288 D43 1.01976 -0.00263 0.00000 -0.03455 -0.03452 0.98524 D44 0.90232 0.00004 0.00000 -0.02739 -0.02740 0.87492 D45 2.90090 0.00415 0.00000 -0.02478 -0.02491 2.87599 D46 -1.25367 0.00110 0.00000 -0.02732 -0.02733 -1.28100 D47 -1.09909 0.00074 0.00000 -0.02153 -0.02141 -1.12050 D48 0.89948 0.00485 0.00000 -0.01892 -0.01892 0.88056 D49 3.02810 0.00180 0.00000 -0.02146 -0.02133 3.00677 D50 3.04645 -0.00104 0.00000 -0.02429 -0.02425 3.02220 D51 -1.23816 0.00306 0.00000 -0.02168 -0.02176 -1.25992 D52 0.89046 0.00001 0.00000 -0.02422 -0.02417 0.86629 D53 0.11033 -0.00052 0.00000 0.04986 0.04980 0.16013 D54 -1.97655 -0.00260 0.00000 0.05260 0.05262 -1.92393 D55 2.22541 -0.00130 0.00000 0.05852 0.05847 2.28388 D56 -1.97010 0.00056 0.00000 0.05756 0.05756 -1.91254 D57 2.22621 -0.00152 0.00000 0.06031 0.06037 2.28659 D58 0.14498 -0.00022 0.00000 0.06623 0.06623 0.21121 D59 2.21197 0.00180 0.00000 0.05418 0.05411 2.26608 D60 0.12510 -0.00028 0.00000 0.05693 0.05693 0.18202 D61 -1.95613 0.00102 0.00000 0.06285 0.06278 -1.89335 D62 0.07389 -0.00005 0.00000 0.03837 0.03835 0.11225 D63 2.13965 0.00484 0.00000 0.03563 0.03570 2.17535 D64 -2.07826 0.00225 0.00000 0.04156 0.04158 -2.03668 D65 -2.01013 -0.00491 0.00000 0.03255 0.03250 -1.97762 D66 0.05563 -0.00002 0.00000 0.02982 0.02985 0.08548 D67 2.12091 -0.00262 0.00000 0.03575 0.03573 2.15664 D68 2.23488 -0.00249 0.00000 0.03932 0.03930 2.27418 D69 -1.98255 0.00239 0.00000 0.03659 0.03665 -1.94590 D70 0.08273 -0.00020 0.00000 0.04251 0.04253 0.12526 D71 -2.26296 -0.00264 0.00000 -0.02943 -0.02919 -2.29215 D72 0.70958 0.00457 0.00000 -0.01475 -0.01456 0.69502 D73 -0.19193 -0.00194 0.00000 -0.02506 -0.02505 -0.21698 D74 2.78061 0.00527 0.00000 -0.01039 -0.01042 2.77020 D75 1.86843 -0.00096 0.00000 -0.02959 -0.02952 1.83892 D76 -1.44221 0.00625 0.00000 -0.01492 -0.01489 -1.45710 D77 2.14525 0.00297 0.00000 -0.03119 -0.03139 2.11386 D78 -0.79162 -0.00517 0.00000 -0.04066 -0.04084 -0.83247 D79 0.09528 0.00236 0.00000 -0.02661 -0.02657 0.06871 D80 -2.84159 -0.00578 0.00000 -0.03608 -0.03602 -2.87761 D81 -1.98896 0.00151 0.00000 -0.03370 -0.03372 -2.02268 D82 1.35735 -0.00663 0.00000 -0.04317 -0.04317 1.31418 D83 -0.23318 -0.00303 0.00000 0.01204 0.01198 -0.22120 D84 2.70794 0.00840 0.00000 0.02268 0.02254 2.73047 D85 0.27211 0.00293 0.00000 0.00886 0.00888 0.28099 D86 -2.70347 -0.00727 0.00000 -0.00715 -0.00694 -2.71041 Item Value Threshold Converged? Maximum Force 0.027371 0.000450 NO RMS Force 0.008145 0.000300 NO Maximum Displacement 0.150966 0.001800 NO RMS Displacement 0.030953 0.001200 NO Predicted change in Energy=-3.430460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006041 0.401332 -0.058947 2 6 0 -1.328984 1.538447 0.039576 3 6 0 0.154907 1.368364 0.155003 4 6 0 -1.159143 -0.833531 0.023367 5 6 0 -0.426842 -0.754715 1.364466 6 6 0 0.460695 0.496173 1.376826 7 6 0 -0.111660 -0.770732 -1.088931 8 6 0 0.604807 0.574337 -1.072001 9 6 0 2.065079 0.209831 -0.965022 10 6 0 1.001729 -1.765858 -0.864951 11 8 0 2.188649 -1.135767 -1.013266 12 8 0 2.961156 0.954486 -0.667816 13 8 0 0.881228 -2.891018 -0.453977 14 1 0 -3.092911 0.347482 -0.162687 15 1 0 -1.795678 2.526757 0.021433 16 1 0 0.675578 2.341264 0.213186 17 1 0 -1.770466 -1.751063 -0.049726 18 1 0 -1.176916 -0.682699 2.173379 19 1 0 0.194092 -1.655774 1.510357 20 1 0 1.524421 0.188388 1.339858 21 1 0 0.292773 1.067050 2.307947 22 1 0 -0.565087 -0.961233 -2.080828 23 1 0 0.424413 1.145579 -2.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327081 0.000000 3 C 2.377104 1.498060 0.000000 4 C 1.499633 2.378105 2.567566 0.000000 5 C 2.420004 2.797817 2.511712 1.530040 0.000000 6 C 2.855735 2.465263 1.532017 2.494761 1.533816 7 C 2.454238 2.843891 2.488808 1.529174 2.473612 8 C 2.805840 2.429951 1.529193 2.508673 2.960921 9 C 4.175124 3.780754 2.499082 3.530032 3.544931 10 C 3.793815 4.143527 3.403052 2.515494 2.834348 11 O 4.568241 4.542427 3.430982 3.517622 3.555223 12 O 5.034853 4.387107 2.953533 4.544403 4.304657 13 O 4.396810 4.974815 4.363569 2.936703 3.095412 14 H 1.093137 2.137931 3.419276 2.273514 3.264193 15 H 2.137322 1.093111 2.272553 3.420046 3.800724 16 H 3.320915 2.166316 1.104997 3.671724 3.482221 17 H 2.165268 3.320204 3.671485 1.104954 2.190428 18 H 2.616458 3.083784 3.170876 2.155369 1.105503 19 H 3.396320 3.832232 3.314201 2.172203 1.103971 20 H 3.803441 3.413987 2.161433 3.158953 2.167367 21 H 3.365994 2.828041 2.178294 3.307502 2.174127 22 H 2.832125 3.365716 3.308225 2.190170 3.454246 23 H 3.198322 2.718311 2.183332 3.243322 3.956814 6 7 8 9 10 6 C 0.000000 7 C 2.830653 0.000000 8 C 2.454309 1.524081 0.000000 9 C 2.853120 2.390617 1.508875 0.000000 10 C 3.230335 1.509992 2.382630 2.245902 0.000000 11 O 3.370697 2.330321 2.331622 1.352122 1.351959 12 O 3.262349 3.549072 2.420797 1.202412 3.358346 13 O 3.873209 2.425820 3.530870 3.358264 1.203912 14 H 3.875606 3.316050 3.814634 5.221834 4.661057 15 H 3.324392 3.865523 3.281749 4.609413 5.199780 16 H 2.191939 3.464069 2.186035 2.803906 4.258780 17 H 3.473211 2.189208 3.477708 4.403893 2.889615 18 H 2.169332 3.432956 3.909881 4.599641 3.892451 19 H 2.172506 2.762803 3.436663 3.620577 2.511271 20 H 1.107977 3.081508 2.609926 2.367539 2.992235 21 H 1.105027 3.883271 3.429896 3.819453 4.312223 22 H 3.889939 1.107134 2.178155 3.087749 2.140255 23 H 3.439039 2.188593 1.104678 2.153809 3.177803 11 12 13 14 15 11 O 0.000000 12 O 2.255052 0.000000 13 O 2.258995 4.377182 0.000000 14 H 5.551431 6.105353 5.134833 0.000000 15 H 5.509951 5.057131 6.061694 2.542824 0.000000 16 H 3.985388 2.814815 5.278653 4.279949 2.485616 17 H 4.120872 5.485460 2.914515 2.483044 4.278486 18 H 4.656931 5.279811 4.001953 3.192101 3.913354 19 H 3.258426 4.383439 2.420040 4.197201 4.865146 20 H 2.780608 2.584931 3.621365 4.858262 4.269576 21 H 4.413299 3.998513 4.862181 4.252607 3.423525 22 H 2.958584 4.254523 2.909045 3.432476 4.254401 23 H 3.048115 2.871704 4.346659 4.047812 3.305033 16 17 18 19 20 16 H 0.000000 17 H 4.774871 0.000000 18 H 4.051968 2.536907 0.000000 19 H 4.229751 2.510463 1.807246 0.000000 20 H 2.573869 4.068009 2.958170 2.280303 0.000000 21 H 2.481570 4.213945 2.289042 2.838953 1.796163 22 H 4.208115 2.490410 4.306993 3.735686 4.169984 23 H 2.528159 4.124581 4.829614 4.497140 3.644430 21 22 23 21 H 0.000000 22 H 4.910316 0.000000 23 H 4.310820 2.329008 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 2.376321 0.394223 -0.651238 2 6 0 2.250528 -0.914839 -0.473266 3 6 0 0.935473 -1.338132 0.106076 4 6 0 1.200706 1.199229 -0.183484 5 6 0 1.026729 0.869545 1.300451 6 6 0 0.733551 -0.628663 1.448818 7 6 0 -0.042780 0.705449 -0.923955 8 6 0 -0.150388 -0.812130 -0.833423 9 6 0 -1.521204 -1.047569 -0.248500 10 6 0 -1.313393 1.188626 -0.266568 11 8 0 -2.152955 0.140162 -0.112779 12 8 0 -1.921566 -2.077234 0.226151 13 8 0 -1.502081 2.279754 0.205915 14 1 0 3.265858 0.867898 -1.074682 15 1 0 3.023562 -1.640886 -0.738151 16 1 0 0.870306 -2.435737 0.215781 17 1 0 1.360692 2.281159 -0.340826 18 1 0 1.965404 1.115838 1.829945 19 1 0 0.193960 1.457710 1.723900 20 1 0 -0.317990 -0.763888 1.770669 21 1 0 1.395011 -1.066773 2.217984 22 1 0 -0.040654 1.036249 -1.980512 23 1 0 -0.076578 -1.287474 -1.827865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3200242 0.9705979 0.7169824 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 849.4332887289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.701590751 A.U. after 14 cycles Convg = 0.6529D-08 -V/T = 2.0016