Entering Link 1 = C:\G09W\l1.exe PID= 3932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\Diels Alder\transition state\Exo\Exo_gue ss_TS_AM1_3-21G_opt_frozen_2nd.chk ----------------------------------------------------- # opt=(ts,modredundant,noeigen) am1 geom=connectivity ----------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 2.09724 -0.00019 0.26091 C 1.43818 -1.14103 -0.2364 O 1.90763 -2.21668 0.10121 C 1.43846 1.14086 -0.23632 O 1.90818 2.21635 0.1014 C 0.27979 -0.72134 -1.06883 H 0.00594 -1.31979 -1.9434 C 0.27995 0.72158 -1.06878 H 0.00616 1.32012 -1.94328 C -1.34269 -1.34716 0.10841 C -1.34213 1.34735 0.10905 H -1.2142 2.43755 0.01136 H -1.21513 -2.43734 0.01012 C -0.98897 0.76126 1.43555 H 0.01515 1.14365 1.76599 H -1.7375 1.13388 2.18839 C -0.98946 -0.76187 1.43524 H 0.01434 -1.14502 1.76578 H -1.73842 -1.13433 2.18773 C -2.33964 0.68626 -0.66438 H -3.00083 1.26806 -1.32151 C -2.33991 -0.68527 -0.66473 H -3.00132 -1.26649 -1.32215 The following ModRedundant input section has been read: B 8 11 D B 6 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4083 estimate D2E/DX2 ! ! R2 R(1,4) 1.4083 estimate D2E/DX2 ! ! R3 R(2,3) 1.2212 estimate D2E/DX2 ! ! R4 R(2,6) 1.4869 estimate D2E/DX2 ! ! R5 R(4,5) 1.2212 estimate D2E/DX2 ! ! R6 R(4,8) 1.4869 estimate D2E/DX2 ! ! R7 R(6,7) 1.0945 estimate D2E/DX2 ! ! R8 R(6,8) 1.4429 estimate D2E/DX2 ! ! R9 R(6,10) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R10 R(8,9) 1.0945 estimate D2E/DX2 ! ! R11 R(8,11) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R12 R(10,13) 1.102 estimate D2E/DX2 ! ! R13 R(10,17) 1.4926 estimate D2E/DX2 ! ! R14 R(10,22) 1.4249 estimate D2E/DX2 ! ! R15 R(11,12) 1.102 estimate D2E/DX2 ! ! R16 R(11,14) 1.4926 estimate D2E/DX2 ! ! R17 R(11,20) 1.4249 estimate D2E/DX2 ! ! R18 R(14,15) 1.1241 estimate D2E/DX2 ! ! R19 R(14,16) 1.1251 estimate D2E/DX2 ! ! R20 R(14,17) 1.5231 estimate D2E/DX2 ! ! R21 R(17,18) 1.1241 estimate D2E/DX2 ! ! R22 R(17,19) 1.1251 estimate D2E/DX2 ! ! R23 R(20,21) 1.0989 estimate D2E/DX2 ! ! R24 R(20,22) 1.3715 estimate D2E/DX2 ! ! R25 R(22,23) 1.0989 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.2264 estimate D2E/DX2 ! ! A2 A(1,2,3) 115.85 estimate D2E/DX2 ! ! A3 A(1,2,6) 109.4896 estimate D2E/DX2 ! ! A4 A(3,2,6) 134.6557 estimate D2E/DX2 ! ! A5 A(1,4,5) 115.8481 estimate D2E/DX2 ! ! A6 A(1,4,8) 109.4923 estimate D2E/DX2 ! ! A7 A(5,4,8) 134.6549 estimate D2E/DX2 ! ! A8 A(2,6,7) 119.204 estimate D2E/DX2 ! ! A9 A(2,6,8) 106.3883 estimate D2E/DX2 ! ! A10 A(2,6,10) 101.7681 estimate D2E/DX2 ! ! A11 A(7,6,8) 123.149 estimate D2E/DX2 ! ! A12 A(7,6,10) 95.2605 estimate D2E/DX2 ! ! A13 A(8,6,10) 107.3418 estimate D2E/DX2 ! ! A14 A(4,8,6) 106.3847 estimate D2E/DX2 ! ! A15 A(4,8,9) 119.21 estimate D2E/DX2 ! ! A16 A(4,8,11) 101.7586 estimate D2E/DX2 ! ! A17 A(6,8,9) 123.1476 estimate D2E/DX2 ! ! A18 A(6,8,11) 107.3328 estimate D2E/DX2 ! ! A19 A(9,8,11) 95.276 estimate D2E/DX2 ! ! A20 A(6,10,13) 98.9384 estimate D2E/DX2 ! ! A21 A(6,10,17) 101.457 estimate D2E/DX2 ! ! A22 A(6,10,22) 95.6305 estimate D2E/DX2 ! ! A23 A(13,10,17) 116.0919 estimate D2E/DX2 ! ! A24 A(13,10,22) 119.4823 estimate D2E/DX2 ! ! A25 A(17,10,22) 117.7631 estimate D2E/DX2 ! ! A26 A(8,11,12) 98.9403 estimate D2E/DX2 ! ! A27 A(8,11,14) 101.4606 estimate D2E/DX2 ! ! A28 A(8,11,20) 95.6269 estimate D2E/DX2 ! ! A29 A(12,11,14) 116.089 estimate D2E/DX2 ! ! A30 A(12,11,20) 119.4812 estimate D2E/DX2 ! ! A31 A(14,11,20) 117.7662 estimate D2E/DX2 ! ! A32 A(11,14,15) 109.817 estimate D2E/DX2 ! ! A33 A(11,14,16) 107.8911 estimate D2E/DX2 ! ! A34 A(11,14,17) 113.1045 estimate D2E/DX2 ! ! A35 A(15,14,16) 106.554 estimate D2E/DX2 ! ! A36 A(15,14,17) 109.9077 estimate D2E/DX2 ! ! A37 A(16,14,17) 109.3357 estimate D2E/DX2 ! ! A38 A(10,17,14) 113.1029 estimate D2E/DX2 ! ! A39 A(10,17,18) 109.8192 estimate D2E/DX2 ! ! A40 A(10,17,19) 107.8896 estimate D2E/DX2 ! ! A41 A(14,17,18) 109.9074 estimate D2E/DX2 ! ! A42 A(14,17,19) 109.3363 estimate D2E/DX2 ! ! A43 A(18,17,19) 106.5548 estimate D2E/DX2 ! ! A44 A(11,20,21) 120.0128 estimate D2E/DX2 ! ! A45 A(11,20,22) 117.6611 estimate D2E/DX2 ! ! A46 A(21,20,22) 121.9507 estimate D2E/DX2 ! ! A47 A(10,22,20) 117.6615 estimate D2E/DX2 ! ! A48 A(10,22,23) 120.0115 estimate D2E/DX2 ! ! A49 A(20,22,23) 121.9518 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.3035 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -1.3639 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -179.3048 estimate D2E/DX2 ! ! D4 D(2,1,4,8) 1.3646 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 145.6547 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.8327 estimate D2E/DX2 ! ! D7 D(1,2,6,10) -111.4163 estimate D2E/DX2 ! ! D8 D(3,2,6,7) -35.1896 estimate D2E/DX2 ! ! D9 D(3,2,6,8) 179.9884 estimate D2E/DX2 ! ! D10 D(3,2,6,10) 67.7393 estimate D2E/DX2 ! ! D11 D(1,4,8,6) -0.8343 estimate D2E/DX2 ! ! D12 D(1,4,8,9) -145.6567 estimate D2E/DX2 ! ! D13 D(1,4,8,11) 111.3998 estimate D2E/DX2 ! ! D14 D(5,4,8,6) -179.9874 estimate D2E/DX2 ! ! D15 D(5,4,8,9) 35.1903 estimate D2E/DX2 ! ! D16 D(5,4,8,11) -67.7533 estimate D2E/DX2 ! ! D17 D(2,6,8,4) 0.0009 estimate D2E/DX2 ! ! D18 D(2,6,8,9) 143.0888 estimate D2E/DX2 ! ! D19 D(2,6,8,11) -108.3165 estimate D2E/DX2 ! ! D20 D(7,6,8,4) -143.0833 estimate D2E/DX2 ! ! D21 D(7,6,8,9) 0.0045 estimate D2E/DX2 ! ! D22 D(7,6,8,11) 108.5992 estimate D2E/DX2 ! ! D23 D(10,6,8,4) 108.3344 estimate D2E/DX2 ! ! D24 D(10,6,8,9) -108.5777 estimate D2E/DX2 ! ! D25 D(10,6,8,11) 0.017 estimate D2E/DX2 ! ! D26 D(2,6,10,13) -68.7089 estimate D2E/DX2 ! ! D27 D(2,6,10,17) 50.3788 estimate D2E/DX2 ! ! D28 D(2,6,10,22) 170.2183 estimate D2E/DX2 ! ! D29 D(7,6,10,13) 52.6023 estimate D2E/DX2 ! ! D30 D(7,6,10,17) 171.69 estimate D2E/DX2 ! ! D31 D(7,6,10,22) -68.4705 estimate D2E/DX2 ! ! D32 D(8,6,10,13) 179.7615 estimate D2E/DX2 ! ! D33 D(8,6,10,17) -61.1508 estimate D2E/DX2 ! ! D34 D(8,6,10,22) 58.6887 estimate D2E/DX2 ! ! D35 D(4,8,11,12) 68.6915 estimate D2E/DX2 ! ! D36 D(4,8,11,14) -50.3948 estimate D2E/DX2 ! ! D37 D(4,8,11,20) -170.2374 estimate D2E/DX2 ! ! D38 D(6,8,11,12) -179.79 estimate D2E/DX2 ! ! D39 D(6,8,11,14) 61.1237 estimate D2E/DX2 ! ! D40 D(6,8,11,20) -58.7189 estimate D2E/DX2 ! ! D41 D(9,8,11,12) -52.6284 estimate D2E/DX2 ! ! D42 D(9,8,11,14) -171.7146 estimate D2E/DX2 ! ! D43 D(9,8,11,20) 68.4428 estimate D2E/DX2 ! ! D44 D(6,10,17,14) 65.3432 estimate D2E/DX2 ! ! D45 D(6,10,17,18) -57.8349 estimate D2E/DX2 ! ! D46 D(6,10,17,19) -173.5943 estimate D2E/DX2 ! ! D47 D(13,10,17,14) 171.3513 estimate D2E/DX2 ! ! D48 D(13,10,17,18) 48.1732 estimate D2E/DX2 ! ! D49 D(13,10,17,19) -67.5862 estimate D2E/DX2 ! ! D50 D(22,10,17,14) -37.3553 estimate D2E/DX2 ! ! D51 D(22,10,17,18) -160.5334 estimate D2E/DX2 ! ! D52 D(22,10,17,19) 83.7072 estimate D2E/DX2 ! ! D53 D(6,10,22,20) -67.059 estimate D2E/DX2 ! ! D54 D(6,10,22,23) 106.0461 estimate D2E/DX2 ! ! D55 D(13,10,22,20) -170.6559 estimate D2E/DX2 ! ! D56 D(13,10,22,23) 2.4492 estimate D2E/DX2 ! ! D57 D(17,10,22,20) 39.0497 estimate D2E/DX2 ! ! D58 D(17,10,22,23) -147.8453 estimate D2E/DX2 ! ! D59 D(8,11,14,15) 57.8176 estimate D2E/DX2 ! ! D60 D(8,11,14,16) 173.5757 estimate D2E/DX2 ! ! D61 D(8,11,14,17) -65.3604 estimate D2E/DX2 ! ! D62 D(12,11,14,15) -48.1937 estimate D2E/DX2 ! ! D63 D(12,11,14,16) 67.5644 estimate D2E/DX2 ! ! D64 D(12,11,14,17) -171.3717 estimate D2E/DX2 ! ! D65 D(20,11,14,15) 160.5149 estimate D2E/DX2 ! ! D66 D(20,11,14,16) -83.7269 estimate D2E/DX2 ! ! D67 D(20,11,14,17) 37.3369 estimate D2E/DX2 ! ! D68 D(8,11,20,21) -106.0391 estimate D2E/DX2 ! ! D69 D(8,11,20,22) 67.0645 estimate D2E/DX2 ! ! D70 D(12,11,20,21) -2.4425 estimate D2E/DX2 ! ! D71 D(12,11,20,22) 170.6612 estimate D2E/DX2 ! ! D72 D(14,11,20,21) 147.8494 estimate D2E/DX2 ! ! D73 D(14,11,20,22) -39.047 estimate D2E/DX2 ! ! D74 D(11,14,17,10) 0.0126 estimate D2E/DX2 ! ! D75 D(11,14,17,18) 123.1419 estimate D2E/DX2 ! ! D76 D(11,14,17,19) -120.2276 estimate D2E/DX2 ! ! D77 D(15,14,17,10) -123.1152 estimate D2E/DX2 ! ! D78 D(15,14,17,18) 0.0141 estimate D2E/DX2 ! ! D79 D(15,14,17,19) 116.6446 estimate D2E/DX2 ! ! D80 D(16,14,17,10) 120.2555 estimate D2E/DX2 ! ! D81 D(16,14,17,18) -116.6152 estimate D2E/DX2 ! ! D82 D(16,14,17,19) 0.0152 estimate D2E/DX2 ! ! D83 D(11,20,22,10) 0.0024 estimate D2E/DX2 ! ! D84 D(11,20,22,23) -172.9603 estimate D2E/DX2 ! ! D85 D(21,20,22,10) 172.9639 estimate D2E/DX2 ! ! D86 D(21,20,22,23) 0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.097241 -0.000186 0.260910 2 6 0 1.438180 -1.141031 -0.236399 3 8 0 1.907629 -2.216684 0.101207 4 6 0 1.438457 1.140856 -0.236325 5 8 0 1.908181 2.216354 0.101396 6 6 0 0.279790 -0.721344 -1.068832 7 1 0 0.005938 -1.319792 -1.943400 8 6 0 0.279949 0.721578 -1.068779 9 1 0 0.006158 1.320120 -1.943282 10 6 0 -1.342694 -1.347159 0.108411 11 6 0 -1.342129 1.347348 0.109048 12 1 0 -1.214202 2.437547 0.011360 13 1 0 -1.215129 -2.437342 0.010120 14 6 0 -0.988974 0.761264 1.435551 15 1 0 0.015148 1.143653 1.765989 16 1 0 -1.737502 1.133881 2.188389 17 6 0 -0.989456 -0.761869 1.435245 18 1 0 0.014341 -1.145020 1.765777 19 1 0 -1.738418 -1.134326 2.187733 20 6 0 -2.339641 0.686261 -0.664380 21 1 0 -3.000832 1.268061 -1.321506 22 6 0 -2.339915 -0.685266 -0.664729 23 1 0 -3.001317 -1.266485 -1.322154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408263 0.000000 3 O 2.230319 1.221224 0.000000 4 C 1.408267 2.281887 3.406923 0.000000 5 O 2.230300 3.406911 4.433038 1.221225 0.000000 6 C 2.364616 1.486926 2.500978 2.345926 3.556847 7 H 3.312687 2.235426 2.932791 3.319791 4.506002 8 C 2.364649 2.345990 3.556908 1.486915 2.500960 9 H 3.312748 3.319849 4.506052 2.235468 2.932854 10 C 3.697397 2.809741 3.364628 3.747514 4.823573 11 C 3.697050 3.747197 4.823206 2.809552 3.364483 12 H 4.119523 4.461248 5.604976 2.962997 3.131502 13 H 4.120003 2.963317 3.131869 4.461587 5.605380 14 C 3.388851 3.507880 4.363365 2.971814 3.505819 15 H 2.812249 3.354752 4.200577 2.456640 2.739550 16 H 4.439205 4.597802 5.373043 3.995748 4.338006 17 C 3.389236 2.971797 3.505602 3.508457 4.364088 18 H 2.813137 2.456836 2.739306 3.355853 4.201860 19 H 4.439729 3.995902 4.338058 4.598374 5.373782 20 C 4.584026 4.218305 5.201203 3.829350 4.579475 21 H 5.486606 5.165851 6.185511 4.571771 5.198300 22 C 4.584157 3.829516 4.579686 4.218335 5.201217 23 H 5.486793 4.572060 5.198710 5.165841 6.185454 6 7 8 9 10 6 C 0.000000 7 H 1.094534 0.000000 8 C 1.442923 2.237686 0.000000 9 H 2.237658 2.639912 1.094518 0.000000 10 C 2.100000 2.455501 2.880697 3.625358 0.000000 11 C 2.880541 3.625392 2.100000 2.455744 2.694507 12 H 3.657515 4.407655 2.518677 2.560966 3.788129 13 H 2.518644 2.560500 3.657603 4.407476 1.102013 14 C 3.174874 4.091205 2.807740 3.566388 2.516319 15 H 3.403596 4.452889 2.878224 3.713477 3.285642 16 H 4.256856 5.111925 3.853472 4.488401 3.261555 17 C 2.807673 3.566137 3.175238 4.091499 1.492591 18 H 2.878363 3.713302 3.404326 4.453549 2.151572 19 H 3.853431 4.488143 4.257117 5.112057 2.127316 20 C 3.001059 3.340940 2.650856 2.745932 2.392886 21 H 3.845005 4.015520 3.335572 3.071044 3.410786 22 C 2.650935 2.746024 3.001025 3.340708 1.424885 23 H 3.335718 3.071216 3.844906 4.015126 2.191816 11 12 13 14 15 11 C 0.000000 12 H 1.102017 0.000000 13 H 3.788112 4.874889 0.000000 14 C 1.492589 2.211102 3.509142 0.000000 15 H 2.151545 2.502836 4.173749 1.124132 0.000000 16 H 2.127333 2.590916 4.215609 1.125124 1.802859 17 C 2.516341 3.509162 2.211135 1.523133 2.179366 18 H 3.285827 4.173976 2.502803 2.179359 2.288673 19 H 3.261392 4.215409 2.591077 2.172718 2.905520 20 C 1.424872 2.188662 3.387679 2.497927 3.414812 21 H 2.191819 2.517196 4.323422 3.450476 4.317898 22 C 2.392870 3.387666 2.188683 2.885942 3.847032 23 H 3.410773 4.323412 2.517206 3.970671 4.944134 16 17 18 19 20 16 H 0.000000 17 C 2.172709 0.000000 18 H 2.905330 1.124128 0.000000 19 H 2.268207 1.125125 1.802865 0.000000 20 C 2.949785 2.885915 3.847140 3.436649 0.000000 21 H 3.732744 3.970633 4.944243 4.436204 1.098854 22 C 3.436929 2.497898 3.414857 2.949574 1.371527 23 H 4.436542 3.450431 4.317900 3.732517 2.164185 21 22 23 21 H 0.000000 22 C 2.164175 0.000000 23 H 2.534547 1.098853 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 8 0 -2.097241 0.000186 0.260910 2 6 0 -1.438180 1.141031 -0.236399 3 8 0 -1.907629 2.216684 0.101207 4 6 0 -1.438457 -1.140856 -0.236325 5 8 0 -1.908181 -2.216354 0.101396 6 6 0 -0.279790 0.721344 -1.068832 7 1 0 -0.005938 1.319792 -1.943400 8 6 0 -0.279949 -0.721578 -1.068779 9 1 0 -0.006158 -1.320120 -1.943282 10 6 0 1.342694 1.347159 0.108411 11 6 0 1.342129 -1.347348 0.109048 12 1 0 1.214202 -2.437547 0.011360 13 1 0 1.215129 2.437342 0.010120 14 6 0 0.988974 -0.761264 1.435551 15 1 0 -0.015148 -1.143653 1.765989 16 1 0 1.737502 -1.133881 2.188389 17 6 0 0.989456 0.761869 1.435245 18 1 0 -0.014341 1.145020 1.765777 19 1 0 1.738418 1.134326 2.187733 20 6 0 2.339641 -0.686261 -0.664380 21 1 0 3.000832 -1.268061 -1.321506 22 6 0 2.339915 0.685266 -0.664728 23 1 0 3.001317 1.266485 -1.322154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290698 0.8706525 0.6680325 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8676283541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.543337165435E-01 A.U. after 15 cycles Convg = 0.8060D-08 -V/T = 0.9988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55118 -1.45599 -1.44140 -1.36513 -1.22261 Alpha occ. eigenvalues -- -1.19332 -1.17521 -0.97106 -0.88588 -0.87602 Alpha occ. eigenvalues -- -0.83141 -0.80284 -0.67657 -0.66302 -0.65347 Alpha occ. eigenvalues -- -0.65213 -0.62954 -0.58833 -0.58312 -0.56639 Alpha occ. eigenvalues -- -0.55449 -0.54359 -0.53855 -0.52698 -0.52640 Alpha occ. eigenvalues -- -0.48220 -0.47232 -0.45414 -0.45337 -0.44627 Alpha occ. eigenvalues -- -0.42936 -0.42302 -0.36723 -0.35102 Alpha virt. eigenvalues -- -0.03340 -0.01624 0.03054 0.05598 0.06484 Alpha virt. eigenvalues -- 0.06999 0.09835 0.11039 0.11503 0.11803 Alpha virt. eigenvalues -- 0.12109 0.12486 0.12848 0.13527 0.14389 Alpha virt. eigenvalues -- 0.14461 0.14832 0.15267 0.15502 0.15558 Alpha virt. eigenvalues -- 0.15860 0.16147 0.17063 0.17888 0.18857 Alpha virt. eigenvalues -- 0.19771 0.22899 0.23282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264702 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.680572 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.268268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.680580 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.268270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214372 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.214325 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837989 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.050000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.050010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863619 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863620 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.156126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.890627 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897782 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.156121 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890623 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897791 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150380 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857910 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150401 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857912 Mulliken atomic charges: 1 1 O -0.264702 2 C 0.319428 3 O -0.268268 4 C 0.319420 5 O -0.268270 6 C -0.214372 7 H 0.161999 8 C -0.214325 9 H 0.162011 10 C -0.050000 11 C -0.050010 12 H 0.136381 13 H 0.136380 14 C -0.156126 15 H 0.109373 16 H 0.102218 17 C -0.156121 18 H 0.109377 19 H 0.102209 20 C -0.150380 21 H 0.142090 22 C -0.150401 23 H 0.142088 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264702 2 C 0.319428 3 O -0.268268 4 C 0.319420 5 O -0.268270 6 C -0.052373 8 C -0.052314 10 C 0.086380 11 C 0.086371 14 C 0.055466 17 C 0.055465 20 C -0.008290 22 C -0.008313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6881 Y= -0.0006 Z= -1.6602 Tot= 5.9254 N-N= 4.698676283541D+02 E-N=-8.420161659743D+02 KE=-4.712066458806D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001595 -0.000001260 0.000000648 2 6 -0.000010002 0.000013344 -0.000008211 3 8 0.000000949 0.000003754 0.000001002 4 6 0.000002781 0.000003316 -0.000003510 5 8 0.000001870 -0.000000195 0.000000508 6 6 -0.021906723 -0.008468749 0.015885797 7 1 0.000001735 0.000007655 -0.000000531 8 6 -0.021893342 0.008432275 0.015921355 9 1 -0.000003701 0.000002941 0.000000685 10 6 0.021906652 0.008456423 -0.015893762 11 6 0.021900564 -0.008436564 -0.015902438 12 1 -0.000001170 -0.000000976 -0.000000977 13 1 -0.000003965 0.000000889 0.000001977 14 6 0.000001022 -0.000000056 0.000002201 15 1 -0.000000379 0.000000049 0.000000961 16 1 -0.000000654 0.000000369 -0.000000867 17 6 -0.000001387 -0.000001166 -0.000000444 18 1 0.000000351 -0.000001623 -0.000001747 19 1 0.000000671 0.000000238 0.000000894 20 6 -0.000000011 0.000015283 -0.000003726 21 1 -0.000000227 0.000000635 0.000000255 22 6 0.000007611 -0.000027478 0.000000475 23 1 -0.000001049 0.000000894 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.021906723 RMS 0.006826650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027717318 RMS 0.003134162 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059980 RMS(Int)= 0.00015203 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.096552 -0.000444 0.261301 2 6 0 1.437206 -1.141246 -0.235760 3 8 0 1.906490 -2.216924 0.101994 4 6 0 1.438071 1.140667 -0.236160 5 8 0 1.908046 2.216118 0.101360 6 6 0 0.278830 -0.721532 -1.068223 7 1 0 0.004793 -1.320057 -1.942681 8 6 0 0.279480 0.721487 -1.068521 9 1 0 0.005836 1.319928 -1.943138 10 6 0 -1.341787 -1.346852 0.107836 11 6 0 -1.342236 1.347462 0.109103 12 1 0 -1.214539 2.437700 0.011559 13 1 0 -1.213922 -2.436981 0.009335 14 6 0 -0.988729 0.761382 1.435452 15 1 0 0.015346 1.143908 1.765873 16 1 0 -1.737259 1.133777 2.188398 17 6 0 -0.988738 -0.761704 1.434803 18 1 0 0.015178 -1.144675 1.765182 19 1 0 -1.737553 -1.134487 2.187275 20 6 0 -2.339524 0.686362 -0.664476 21 1 0 -3.000851 1.268083 -1.321535 22 6 0 -2.339317 -0.685112 -0.665073 23 1 0 -3.000569 -1.266443 -1.322552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408275 0.000000 3 O 2.230311 1.221224 0.000000 4 C 1.408262 2.281913 3.406932 0.000000 5 O 2.230306 3.406939 4.433043 1.221225 0.000000 6 C 2.364682 1.486940 2.500977 2.346051 3.556973 7 H 3.312759 2.235477 2.932834 3.319889 4.506108 8 C 2.364606 2.345974 3.556898 1.486899 2.500954 9 H 3.312708 3.319840 4.506038 2.235443 2.932837 10 C 3.695747 2.807691 3.362791 3.746157 4.822469 11 C 3.696658 3.746718 4.822771 2.809284 3.364365 12 H 4.119495 4.461140 5.604866 2.963106 3.131724 13 H 4.118184 2.960993 3.129534 4.460146 5.604149 14 C 3.387915 3.506865 4.362420 2.971111 3.505334 15 H 2.811529 3.354124 4.200013 2.456072 2.739078 16 H 4.438273 4.596683 5.371889 3.995153 4.337676 17 C 3.387571 2.969854 3.503768 3.507212 4.363124 18 H 2.811235 2.454779 2.737330 3.354517 4.200736 19 H 4.437994 3.993775 4.335795 4.597168 5.372894 20 C 4.583398 4.217539 5.200498 3.828847 4.579138 21 H 5.486170 5.165281 6.184959 4.571466 5.198141 22 C 4.582999 3.828119 4.578397 4.217356 5.200447 23 H 5.485617 4.570627 5.197304 5.164876 6.184679 6 7 8 9 10 6 C 0.000000 7 H 1.094534 0.000000 8 C 1.443019 2.237746 0.000000 9 H 2.237758 2.639985 1.094518 0.000000 10 C 2.097746 2.453286 2.879296 3.624127 0.000000 11 C 2.880049 3.624908 2.099668 2.455555 2.694314 12 H 3.657434 4.407557 2.518741 2.561166 3.787915 13 H 2.516387 2.557959 3.656220 4.406170 1.102013 14 C 3.173976 4.090385 2.807103 3.565951 2.516319 15 H 3.403144 4.452483 2.877845 3.713198 3.285542 16 H 4.255862 5.110955 3.852887 4.488053 3.261696 17 C 2.805972 3.564584 3.174092 4.090581 1.492610 18 H 2.876933 3.712023 3.403276 4.452639 2.151517 19 H 3.851571 4.486284 4.255969 5.111152 2.127392 20 C 3.000159 3.339962 2.650221 2.745377 2.392886 21 H 3.844352 4.014747 3.335170 3.070708 3.410789 22 C 2.649254 2.744137 2.999898 3.339667 1.424906 23 H 3.334076 3.069142 3.843841 4.014089 2.191810 11 12 13 14 15 11 C 0.000000 12 H 1.102017 0.000000 13 H 3.787932 4.874682 0.000000 14 C 1.492534 2.210996 3.509137 0.000000 15 H 2.151592 2.502824 4.173642 1.124132 0.000000 16 H 2.127245 2.590768 4.215746 1.125124 1.802846 17 C 2.516152 3.508959 2.211158 1.523086 2.179254 18 H 3.285714 4.173824 2.502746 2.179359 2.288583 19 H 3.261157 4.215187 2.591158 2.172624 2.905395 20 C 1.424802 2.188561 3.387665 2.497993 3.414873 21 H 2.191810 2.517152 4.323406 3.450559 4.317980 22 C 2.392671 3.387464 2.188696 2.885937 3.846979 23 H 3.410601 4.323243 2.517179 3.970661 4.944077 16 17 18 19 20 16 H 0.000000 17 C 2.172795 0.000000 18 H 2.905425 1.124128 0.000000 19 H 2.268265 1.125125 1.802868 0.000000 20 C 2.949881 2.885913 3.847149 3.436618 0.000000 21 H 3.732872 3.970647 4.944255 4.436216 1.098854 22 C 3.437023 2.497881 3.414819 2.949568 1.371474 23 H 4.436640 3.450396 4.317830 3.732493 2.164137 21 22 23 21 H 0.000000 22 C 2.164149 0.000000 23 H 2.534526 1.098853 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 8 0 -2.096811 -0.000021 0.260438 2 6 0 -1.437520 1.140895 -0.236435 3 8 0 -1.907152 2.216492 0.101095 4 6 0 -1.437909 -1.141018 -0.236728 5 8 0 -1.907784 -2.216551 0.100670 6 6 0 -0.278751 0.721383 -1.068453 7 1 0 -0.004518 1.319924 -1.942839 8 6 0 -0.279101 -0.721635 -1.068683 9 1 0 -0.005011 -1.320061 -1.943172 10 6 0 1.341304 1.347097 0.108170 11 6 0 1.342314 -1.347217 0.109565 12 1 0 1.214879 -2.437487 0.012026 13 1 0 1.213248 2.437194 0.009571 14 6 0 0.988198 -0.761148 1.435756 15 1 0 -0.015918 -1.143868 1.765827 16 1 0 1.736529 -1.133352 2.188995 17 6 0 0.987890 0.761938 1.435036 18 1 0 -0.016227 1.144715 1.765028 19 1 0 1.736351 1.134912 2.187764 20 6 0 2.339748 -0.685946 -0.663680 21 1 0 3.001437 -1.267561 -1.320468 22 6 0 2.339256 0.685527 -0.664341 23 1 0 3.000627 1.266965 -1.321605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292091 0.8711265 0.6682813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9133813580 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.544721709261E-01 A.U. after 11 cycles Convg = 0.9380D-08 -V/T = 0.9988 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 8 -0.000005662 -0.000029656 0.000001435 2 6 0.000100615 0.000022282 -0.000039396 3 8 -0.000002983 0.000002183 0.000003198 4 6 0.000013423 -0.000012646 -0.000052903 5 8 0.000003342 -0.000000090 0.000005389 6 6 -0.022021623 -0.008629821 0.015985228 7 1 0.000083949 0.000021288 -0.000082299 8 6 -0.022005029 0.008648722 0.016009569 9 1 0.000026185 -0.000011358 -0.000022800 10 6 0.022194588 0.008453876 -0.015919586 11 6 0.022181427 -0.008337835 -0.015929533 12 1 -0.000001504 0.000011686 -0.000003622 13 1 -0.000055156 -0.000034262 0.000040847 14 6 -0.000029631 0.000003812 0.000049555 15 1 -0.000002555 0.000014248 -0.000000884 16 1 0.000000157 -0.000013472 0.000010642 17 6 -0.000072006 -0.000047340 0.000095526 18 1 -0.000005848 0.000001064 0.000020589 19 1 0.000003423 -0.000004034 0.000002675 20 6 -0.000162894 -0.000165827 -0.000094358 21 1 -0.000010005 0.000003835 0.000014009 22 6 -0.000219044 0.000106310 -0.000102211 23 1 -0.000013169 -0.000002962 0.000008929 ------------------------------------------------------------------- Cartesian Forces: Max 0.022194588 RMS 0.006877035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027775245 RMS 0.003135017 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00059981 RMS(Int)= 0.00015203 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.096553 0.000072 0.261302 2 6 0 1.437794 -1.140842 -0.236235 3 8 0 1.907493 -2.216449 0.101171 4 6 0 1.437483 1.141071 -0.235685 5 8 0 1.907043 2.216594 0.102183 6 6 0 0.279322 -0.721253 -1.068574 7 1 0 0.005615 -1.319601 -1.943257 8 6 0 0.278988 0.721766 -1.068169 9 1 0 0.005014 1.320384 -1.942562 10 6 0 -1.342801 -1.347272 0.108466 11 6 0 -1.341222 1.347042 0.108473 12 1 0 -1.212994 2.437186 0.010575 13 1 0 -1.215467 -2.437495 0.010320 14 6 0 -0.988256 0.761099 1.435109 15 1 0 0.015985 1.143308 1.765394 16 1 0 -1.736637 1.134042 2.187932 17 6 0 -0.989212 -0.761986 1.435145 18 1 0 0.014539 -1.145274 1.765660 19 1 0 -1.738175 -1.134222 2.187741 20 6 0 -2.339044 0.686107 -0.664725 21 1 0 -3.000084 1.268018 -1.321904 22 6 0 -2.339798 -0.685367 -0.664824 23 1 0 -3.001336 -1.266508 -1.322183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408258 0.000000 3 O 2.230325 1.221224 0.000000 4 C 1.408278 2.281913 3.406952 0.000000 5 O 2.230292 3.406919 4.433043 1.221225 0.000000 6 C 2.364573 1.486910 2.500971 2.345909 3.556837 7 H 3.312647 2.235400 2.932773 3.319782 4.505988 8 C 2.364714 2.346115 3.557034 1.486929 2.500959 9 H 3.312820 3.319947 4.506158 2.235520 2.932898 10 C 3.697005 2.809473 3.364511 3.747035 4.823139 11 C 3.695400 3.745840 4.822102 2.807502 3.362646 12 H 4.117704 4.459807 5.603746 2.960673 3.129167 13 H 4.119975 2.963425 3.132091 4.461479 5.605270 14 C 3.387186 3.506635 4.362401 2.969872 3.503985 15 H 2.810346 3.353417 4.199454 2.454583 2.737574 16 H 4.437469 4.596596 5.372155 3.993620 4.335743 17 C 3.388301 2.971094 3.505117 3.507442 4.363143 18 H 2.812418 2.456269 2.738835 3.355224 4.201296 19 H 4.438798 3.995307 4.337728 4.597255 5.372628 20 C 4.582869 4.217327 5.200433 3.827953 4.578187 21 H 5.485429 5.164886 6.184737 4.570338 5.196895 22 C 4.583529 3.829013 4.579349 4.217569 5.200513 23 H 5.486357 4.571755 5.198550 5.165271 6.184901 6 7 8 9 10 6 C 0.000000 7 H 1.094534 0.000000 8 C 1.443019 2.237787 0.000000 9 H 2.237718 2.639985 1.094518 0.000000 10 C 2.099668 2.455312 2.880206 3.624874 0.000000 11 C 2.879140 3.624161 2.097746 2.453530 2.694315 12 H 3.656133 4.406349 2.516419 2.558424 3.787949 13 H 2.518709 2.560701 3.657521 4.407378 1.102013 14 C 3.173728 4.090286 2.806039 3.564835 2.516131 15 H 3.402545 4.451979 2.876795 3.712198 3.285530 16 H 4.255707 5.111020 3.851611 4.486541 3.261320 17 C 2.807036 3.565700 3.174340 4.090680 1.492536 18 H 2.877983 3.713022 3.403874 4.453142 2.151620 19 H 3.852847 4.487796 4.256124 5.111087 2.127228 20 C 2.999932 3.339900 2.649175 2.744045 2.392687 21 H 3.843941 4.014484 3.333930 3.068970 3.410614 22 C 2.650300 2.745469 3.000125 3.339730 1.424815 23 H 3.335316 3.070880 3.844253 4.014352 2.191806 11 12 13 14 15 11 C 0.000000 12 H 1.102017 0.000000 13 H 3.787898 4.874682 0.000000 14 C 1.492608 2.211125 3.508939 0.000000 15 H 2.151489 2.502779 4.173597 1.124132 0.000000 16 H 2.127409 2.590998 4.215388 1.125124 1.802861 17 C 2.516341 3.509157 2.211029 1.523086 2.179365 18 H 3.285726 4.173869 2.502792 2.179248 2.288583 19 H 3.261533 4.215546 2.590928 2.172804 2.905615 20 C 1.424893 2.188675 3.387477 2.497910 3.414773 21 H 2.191814 2.517170 4.323252 3.450441 4.317828 22 C 2.392870 3.387652 2.188582 2.885940 3.847042 23 H 3.410776 4.323396 2.517162 3.970685 4.944145 16 17 18 19 20 16 H 0.000000 17 C 2.172615 0.000000 18 H 2.905205 1.124128 0.000000 19 H 2.268265 1.125125 1.802853 0.000000 20 C 2.949778 2.885910 3.847087 3.436743 0.000000 21 H 3.732719 3.970623 4.944187 4.436303 1.098854 22 C 3.436898 2.497964 3.414918 2.949670 1.371474 23 H 4.436554 3.450514 4.317982 3.732646 2.164159 21 22 23 21 H 0.000000 22 C 2.164127 0.000000 23 H 2.534526 1.098853 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 8 0 -2.096811 0.000392 0.260438 2 6 0 -1.437632 1.141193 -0.236803 3 8 0 -1.907231 2.216881 0.100481 4 6 0 -1.437797 -1.140720 -0.236361 5 8 0 -1.907705 -2.216161 0.101284 6 6 0 -0.278942 0.721401 -1.068737 7 1 0 -0.004790 1.319734 -1.943290 8 6 0 -0.278909 -0.721617 -1.068400 9 1 0 -0.004739 -1.320251 -1.942721 10 6 0 1.342879 1.347027 0.108928 11 6 0 1.340739 -1.347286 0.108807 12 1 0 1.212320 -2.437399 0.010810 13 1 0 1.215808 2.437281 0.010787 14 6 0 0.987408 -0.761333 1.435341 15 1 0 -0.017034 -1.143348 1.765240 16 1 0 1.735435 -1.134467 2.188421 17 6 0 0.988681 0.761753 1.435450 18 1 0 -0.015111 1.145234 1.765615 19 1 0 1.737445 1.133796 2.188339 20 6 0 2.338982 -0.686523 -0.663993 21 1 0 3.000142 -1.268541 -1.320957 22 6 0 2.340021 0.684951 -0.664027 23 1 0 3.001922 1.265985 -1.321116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292092 0.8711264 0.6682813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9133802708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.544721844176E-01 A.U. after 10 cycles Convg = 0.3481D-08 -V/T = 0.9988 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 8 -0.000005641 0.000027104 0.000001436 2 6 0.000000632 0.000029292 -0.000057557 3 8 0.000002421 0.000003644 0.000005878 4 6 0.000113425 -0.000005618 -0.000034743 5 8 -0.000002070 0.000001377 0.000002719 6 6 -0.022018481 -0.008685242 0.015973926 7 1 0.000031633 0.000021952 -0.000024024 8 6 -0.022008164 0.008593400 0.016020824 9 1 0.000078454 -0.000010692 -0.000081036 10 6 0.022187498 0.008357634 -0.015920920 11 6 0.022188479 -0.008434083 -0.015928298 12 1 -0.000052334 0.000034168 0.000037911 13 1 -0.000004304 -0.000011767 -0.000000669 14 6 -0.000069554 0.000046060 0.000098192 15 1 -0.000006590 -0.000002654 0.000023319 16 1 0.000002100 0.000004639 0.000000913 17 6 -0.000032064 -0.000004998 0.000046915 18 1 -0.000001829 -0.000015810 -0.000003608 19 1 0.000001490 0.000014078 0.000012410 20 6 -0.000226743 -0.000118383 -0.000106481 21 1 -0.000012342 0.000004490 0.000009731 22 6 -0.000155181 0.000153719 -0.000090048 23 1 -0.000010836 -0.000002311 0.000013208 ------------------------------------------------------------------- Cartesian Forces: Max 0.022188479 RMS 0.006877040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027772553 RMS 0.003135018 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 -- first step. ITU= 0 Eigenvalues --- -0.05974 0.00684 0.00789 0.01029 0.01049 Eigenvalues --- 0.01257 0.01285 0.01981 0.02130 0.02246 Eigenvalues --- 0.02464 0.03264 0.03666 0.03757 0.03844 Eigenvalues --- 0.04099 0.05037 0.05124 0.05138 0.05392 Eigenvalues --- 0.06527 0.06830 0.07153 0.07250 0.08243 Eigenvalues --- 0.08567 0.08599 0.08718 0.09392 0.10213 Eigenvalues --- 0.11544 0.12487 0.12894 0.15024 0.15881 Eigenvalues --- 0.15901 0.19941 0.22345 0.24998 0.24999 Eigenvalues --- 0.27070 0.30120 0.31050 0.31050 0.31148 Eigenvalues --- 0.31149 0.31276 0.31832 0.32746 0.33463 Eigenvalues --- 0.33476 0.33809 0.33810 0.33873 0.34311 Eigenvalues --- 0.34313 0.37007 0.41063 0.42556 0.43123 Eigenvalues --- 0.47757 0.94843 0.94843 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 -0.62324 -0.58601 0.13009 0.11551 0.11486 D18 D20 D73 D57 D67 1 -0.11353 0.11312 -0.10288 0.10041 0.09964 RFO step: Lambda0=1.560178473D-02 Lambda=-4.41699119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.02911465 RMS(Int)= 0.00218707 Iteration 2 RMS(Cart)= 0.00334798 RMS(Int)= 0.00055996 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00055996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66123 0.00006 0.00000 0.00109 0.00064 2.66188 R2 2.66124 0.00006 0.00000 -0.00041 -0.00093 2.66031 R3 2.30778 0.00000 0.00000 -0.00009 -0.00009 2.30769 R4 2.80988 -0.00003 0.00000 -0.00746 -0.00723 2.80265 R5 2.30778 0.00000 0.00000 -0.00012 -0.00012 2.30766 R6 2.80986 -0.00002 0.00000 -0.00289 -0.00278 2.80709 R7 2.06837 0.00000 0.00000 -0.00581 -0.00581 2.06256 R8 2.72673 0.00206 0.00000 -0.03857 -0.03830 2.68843 R9 3.96843 -0.02771 0.00000 0.22467 0.22442 4.19284 R10 2.06834 0.00000 0.00000 -0.00375 -0.00375 2.06458 R11 3.96843 -0.02772 0.00000 0.11747 0.11752 4.08595 R12 2.08250 0.00000 0.00000 -0.00497 -0.00497 2.07753 R13 2.82059 -0.00039 0.00000 -0.01673 -0.01639 2.80420 R14 2.69264 -0.00053 0.00000 -0.04397 -0.04386 2.64879 R15 2.08251 0.00000 0.00000 -0.00419 -0.00419 2.07832 R16 2.82058 -0.00039 0.00000 -0.01320 -0.01329 2.80729 R17 2.69262 -0.00052 0.00000 -0.04032 -0.04040 2.65221 R18 2.12430 0.00000 0.00000 -0.00039 -0.00039 2.12391 R19 2.12618 0.00000 0.00000 -0.00050 -0.00050 2.12568 R20 2.87830 -0.00100 0.00000 -0.00457 -0.00427 2.87404 R21 2.12429 0.00000 0.00000 -0.00024 -0.00024 2.12405 R22 2.12618 0.00000 0.00000 -0.00038 -0.00038 2.12580 R23 2.07653 0.00000 0.00000 -0.00023 -0.00023 2.07631 R24 2.59181 -0.00111 0.00000 0.01527 0.01530 2.60711 R25 2.07653 0.00000 0.00000 -0.00049 -0.00049 2.07604 A1 1.88891 0.00029 0.00000 -0.00494 -0.00536 1.88355 A2 2.02196 -0.00007 0.00000 0.00166 0.00143 2.02339 A3 1.91095 0.00013 0.00000 -0.00350 -0.00307 1.90788 A4 2.35019 -0.00007 0.00000 0.00192 0.00170 2.35188 A5 2.02193 -0.00006 0.00000 0.00228 0.00215 2.02408 A6 1.91100 0.00012 0.00000 -0.00361 -0.00336 1.90764 A7 2.35017 -0.00006 0.00000 0.00136 0.00124 2.35141 A8 2.08050 0.00026 0.00000 0.02410 0.02138 2.10188 A9 1.85683 -0.00028 0.00000 0.00763 0.00704 1.86386 A10 1.77619 -0.00054 0.00000 -0.03797 -0.03798 1.73821 A11 2.14935 -0.00014 0.00000 0.03011 0.02847 2.17782 A12 1.66261 -0.00053 0.00000 -0.04349 -0.04242 1.62019 A13 1.87347 0.00136 0.00000 -0.01298 -0.01326 1.86021 A14 1.85676 -0.00027 0.00000 0.00510 0.00503 1.86179 A15 2.08061 0.00025 0.00000 0.01971 0.01758 2.09819 A16 1.77602 -0.00054 0.00000 -0.03701 -0.03698 1.73904 A17 2.14933 -0.00014 0.00000 0.02387 0.02304 2.17237 A18 1.87331 0.00137 0.00000 0.00347 0.00327 1.87659 A19 1.66288 -0.00053 0.00000 -0.04064 -0.04009 1.62279 A20 1.72680 0.00087 0.00000 -0.02703 -0.02691 1.69989 A21 1.77076 -0.00055 0.00000 -0.04861 -0.04804 1.72272 A22 1.66907 -0.00051 0.00000 -0.03472 -0.03381 1.63526 A23 2.02619 -0.00043 0.00000 0.01259 0.01027 2.03646 A24 2.08536 -0.00040 0.00000 0.01272 0.01059 2.09595 A25 2.05535 0.00093 0.00000 0.03031 0.02777 2.08312 A26 1.72683 0.00087 0.00000 -0.03424 -0.03445 1.69239 A27 1.77082 -0.00055 0.00000 -0.02995 -0.02959 1.74123 A28 1.66900 -0.00051 0.00000 -0.01820 -0.01734 1.65167 A29 2.02614 -0.00043 0.00000 0.00864 0.00748 2.03362 A30 2.08534 -0.00040 0.00000 0.00868 0.00756 2.09290 A31 2.05541 0.00093 0.00000 0.02423 0.02248 2.07789 A32 1.91667 0.00019 0.00000 -0.00712 -0.00684 1.90983 A33 1.88305 0.00015 0.00000 -0.00501 -0.00482 1.87823 A34 1.97405 -0.00054 0.00000 0.00892 0.00813 1.98217 A35 1.85972 -0.00008 0.00000 0.00590 0.00577 1.86549 A36 1.91825 -0.00023 0.00000 -0.00181 -0.00145 1.91680 A37 1.90827 0.00056 0.00000 -0.00103 -0.00089 1.90738 A38 1.97402 -0.00054 0.00000 0.00795 0.00762 1.98164 A39 1.91671 0.00018 0.00000 -0.00687 -0.00681 1.90990 A40 1.88303 0.00015 0.00000 -0.00612 -0.00599 1.87704 A41 1.91825 -0.00023 0.00000 -0.00288 -0.00269 1.91556 A42 1.90828 0.00056 0.00000 0.00100 0.00103 1.90931 A43 1.85973 -0.00008 0.00000 0.00692 0.00685 1.86659 A44 2.09462 0.00027 0.00000 -0.00609 -0.00588 2.08874 A45 2.05357 -0.00053 0.00000 0.01103 0.01053 2.06411 A46 2.12844 0.00020 0.00000 -0.00657 -0.00637 2.12207 A47 2.05358 -0.00053 0.00000 0.01049 0.01018 2.06376 A48 2.09460 0.00027 0.00000 -0.00509 -0.00502 2.08957 A49 2.12846 0.00020 0.00000 -0.00723 -0.00711 2.12135 D1 3.12944 -0.00046 0.00000 0.02273 0.02286 -3.13089 D2 -0.02380 -0.00032 0.00000 0.02800 0.02810 0.00429 D3 -3.12946 0.00046 0.00000 -0.02028 -0.02046 3.13327 D4 0.02382 0.00032 0.00000 -0.02215 -0.02227 0.00155 D5 2.54215 -0.00011 0.00000 0.07130 0.07168 2.61384 D6 0.01453 0.00019 0.00000 -0.02297 -0.02318 -0.00864 D7 -1.94458 -0.00099 0.00000 0.00396 0.00402 -1.94056 D8 -0.61417 0.00007 0.00000 0.07796 0.07829 -0.53588 D9 3.14139 0.00037 0.00000 -0.01631 -0.01656 3.12483 D10 1.18227 -0.00081 0.00000 0.01061 0.01063 1.19291 D11 -0.01456 -0.00019 0.00000 0.00752 0.00761 -0.00695 D12 -2.54219 0.00011 0.00000 -0.06667 -0.06712 -2.60931 D13 1.94429 0.00100 0.00000 -0.00182 -0.00183 1.94246 D14 -3.14137 -0.00038 0.00000 0.00515 0.00532 -3.13605 D15 0.61419 -0.00007 0.00000 -0.06904 -0.06941 0.54478 D16 -1.18252 0.00081 0.00000 -0.00418 -0.00413 -1.18664 D17 0.00002 0.00000 0.00000 0.00910 0.00919 0.00921 D18 2.49737 -0.00015 0.00000 0.08473 0.08515 2.58252 D19 -1.89048 0.00016 0.00000 0.04718 0.04733 -1.84315 D20 -2.49728 0.00015 0.00000 -0.08672 -0.08730 -2.58457 D21 0.00008 0.00000 0.00000 -0.01110 -0.01134 -0.01126 D22 1.89541 0.00031 0.00000 -0.04865 -0.04916 1.84625 D23 1.89079 -0.00016 0.00000 -0.03577 -0.03588 1.85492 D24 -1.89504 -0.00031 0.00000 0.03986 0.04008 -1.85496 D25 0.00030 0.00000 0.00000 0.00231 0.00226 0.00256 D26 -1.19920 -0.00004 0.00000 -0.01416 -0.01424 -1.21344 D27 0.87928 -0.00038 0.00000 -0.02367 -0.02362 0.85566 D28 2.97087 0.00032 0.00000 -0.01319 -0.01291 2.95796 D29 0.91808 -0.00005 0.00000 -0.01086 -0.01079 0.90729 D30 2.99656 -0.00039 0.00000 -0.02037 -0.02017 2.97639 D31 -1.19504 0.00030 0.00000 -0.00989 -0.00946 -1.20450 D32 3.13743 0.00003 0.00000 -0.00223 -0.00249 3.13494 D33 -1.06728 -0.00032 0.00000 -0.01174 -0.01187 -1.07915 D34 1.02431 0.00038 0.00000 -0.00125 -0.00116 1.02315 D35 1.19889 0.00003 0.00000 0.00807 0.00821 1.20711 D36 -0.87955 0.00037 0.00000 0.01860 0.01813 -0.86143 D37 -2.97120 -0.00032 0.00000 0.00543 0.00572 -2.96548 D38 -3.13793 -0.00002 0.00000 -0.00057 -0.00038 -3.13831 D39 1.06681 0.00032 0.00000 0.00996 0.00953 1.07634 D40 -1.02484 -0.00037 0.00000 -0.00320 -0.00288 -1.02771 D41 -0.91854 0.00006 0.00000 0.00826 0.00797 -0.91057 D42 -2.99699 0.00040 0.00000 0.01879 0.01789 -2.97910 D43 1.19455 -0.00030 0.00000 0.00562 0.00548 1.20003 D44 1.14045 -0.00105 0.00000 0.01526 0.01518 1.15564 D45 -1.00941 -0.00050 0.00000 0.01848 0.01837 -0.99104 D46 -3.02979 -0.00059 0.00000 0.01732 0.01714 -3.01265 D47 2.99064 -0.00050 0.00000 -0.03947 -0.03964 2.95100 D48 0.84078 0.00005 0.00000 -0.03625 -0.03645 0.80433 D49 -1.17960 -0.00004 0.00000 -0.03741 -0.03768 -1.21729 D50 -0.65197 -0.00043 0.00000 0.07468 0.07524 -0.57673 D51 -2.80184 0.00012 0.00000 0.07790 0.07843 -2.72340 D52 1.46097 0.00003 0.00000 0.07673 0.07719 1.53816 D53 -1.17040 0.00112 0.00000 -0.00737 -0.00727 -1.17767 D54 1.85085 0.00061 0.00000 -0.02465 -0.02454 1.82632 D55 -2.97851 0.00050 0.00000 0.04233 0.04245 -2.93606 D56 0.04275 -0.00001 0.00000 0.02505 0.02518 0.06793 D57 0.68155 0.00042 0.00000 -0.07600 -0.07654 0.60501 D58 -2.58039 -0.00009 0.00000 -0.09328 -0.09381 -2.67420 D59 1.00911 0.00051 0.00000 -0.03426 -0.03441 0.97470 D60 3.02947 0.00059 0.00000 -0.03382 -0.03383 2.99564 D61 -1.14075 0.00105 0.00000 -0.03294 -0.03316 -1.17391 D62 -0.84114 -0.00005 0.00000 0.01967 0.01972 -0.82142 D63 1.17922 0.00004 0.00000 0.02011 0.02030 1.19952 D64 -2.99100 0.00050 0.00000 0.02100 0.02097 -2.97003 D65 2.80151 -0.00012 0.00000 -0.06529 -0.06549 2.73603 D66 -1.46131 -0.00004 0.00000 -0.06485 -0.06491 -1.52622 D67 0.65165 0.00043 0.00000 -0.06396 -0.06424 0.58742 D68 -1.85073 -0.00061 0.00000 0.04447 0.04442 -1.80631 D69 1.17050 -0.00112 0.00000 0.02906 0.02918 1.19968 D70 -0.04263 0.00001 0.00000 -0.00465 -0.00475 -0.04738 D71 2.97860 -0.00050 0.00000 -0.02006 -0.01999 2.95861 D72 2.58046 0.00009 0.00000 0.08348 0.08358 2.66403 D73 -0.68150 -0.00042 0.00000 0.06807 0.06834 -0.61316 D74 0.00022 0.00000 0.00000 -0.00689 -0.00677 -0.00655 D75 2.14923 -0.00032 0.00000 -0.01231 -0.01222 2.13701 D76 -2.09837 -0.00023 0.00000 -0.00502 -0.00488 -2.10325 D77 -2.14877 0.00032 0.00000 -0.00263 -0.00257 -2.15133 D78 0.00025 0.00000 0.00000 -0.00805 -0.00803 -0.00778 D79 2.03583 0.00009 0.00000 -0.00076 -0.00069 2.03515 D80 2.09885 0.00023 0.00000 -0.00813 -0.00819 2.09066 D81 -2.03532 -0.00009 0.00000 -0.01355 -0.01365 -2.04897 D82 0.00027 0.00000 0.00000 -0.00626 -0.00631 -0.00604 D83 0.00004 0.00000 0.00000 0.00438 0.00417 0.00422 D84 -3.01873 0.00052 0.00000 0.02182 0.02159 -2.99714 D85 3.01879 -0.00052 0.00000 -0.01128 -0.01131 3.00748 D86 0.00002 0.00000 0.00000 0.00616 0.00611 0.00613 Item Value Threshold Converged? Maximum Force 0.027717 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.116169 0.001800 NO RMS Displacement 0.029048 0.001200 NO Predicted change in Energy= 6.479684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.078435 0.009977 0.287521 2 6 0 1.430140 -1.130475 -0.225558 3 8 0 1.879242 -2.207423 0.134671 4 6 0 1.421368 1.146835 -0.220063 5 8 0 1.862841 2.226110 0.142573 6 6 0 0.313216 -0.706121 -1.104189 7 1 0 0.008206 -1.326198 -1.949034 8 6 0 0.301150 0.716459 -1.095528 9 1 0 -0.006322 1.337331 -1.940279 10 6 0 -1.404168 -1.361501 0.138369 11 6 0 -1.371696 1.345817 0.121256 12 1 0 -1.220087 2.429049 0.006453 13 1 0 -1.257038 -2.444871 0.023020 14 6 0 -0.972087 0.754568 1.424180 15 1 0 0.049738 1.127962 1.706413 16 1 0 -1.686520 1.136345 2.204658 17 6 0 -0.985752 -0.766226 1.431655 18 1 0 0.031937 -1.153905 1.709839 19 1 0 -1.701698 -1.129513 2.219628 20 6 0 -2.334050 0.687121 -0.659627 21 1 0 -2.962724 1.265612 -1.350520 22 6 0 -2.348371 -0.692407 -0.652513 23 1 0 -2.984956 -1.264127 -1.341574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408604 0.000000 3 O 2.231570 1.221178 0.000000 4 C 1.407774 2.277334 3.403900 0.000000 5 O 2.231309 3.404323 4.433571 1.221162 0.000000 6 C 2.359163 1.483101 2.498223 2.333051 3.543125 7 H 3.327670 2.242894 2.935841 3.332005 4.520330 8 C 2.360230 2.332944 3.543000 1.485446 2.500164 9 H 3.327337 3.330729 4.519519 2.243597 2.936319 10 C 3.745894 2.866900 3.390631 3.795244 4.852249 11 C 3.703447 3.755341 4.816046 2.820869 3.352253 12 H 4.100141 4.443843 5.578455 2.944939 3.092597 13 H 4.149894 3.001726 3.147237 4.487015 5.618363 14 C 3.339475 3.470694 4.308864 2.930194 3.441623 15 H 2.716387 3.276974 4.116097 2.364960 2.634173 16 H 4.372528 4.556094 5.308511 3.941871 4.247087 17 C 3.361663 2.952214 3.459394 3.490301 4.327851 18 H 2.750593 2.387736 2.646430 3.308844 4.151269 19 H 4.395552 3.973330 4.281596 4.570273 5.317923 20 C 4.563512 4.202523 5.173116 3.808900 4.541576 21 H 5.447300 5.128745 6.141042 4.529050 5.141785 22 C 4.579696 3.827707 4.559346 4.216723 5.184999 23 H 5.469480 4.555922 5.170060 5.146475 6.155126 6 7 8 9 10 6 C 0.000000 7 H 1.091462 0.000000 8 C 1.422657 2.233099 0.000000 9 H 2.230884 2.663582 1.092531 0.000000 10 C 2.218757 2.520575 2.957791 3.682179 0.000000 11 C 2.924225 3.651013 2.162191 2.472700 2.707567 12 H 3.662490 4.408459 2.541946 2.540637 3.797310 13 H 2.599913 2.596395 3.697716 4.441158 1.099382 14 C 3.190340 4.082785 2.823387 3.548506 2.513515 15 H 3.366418 4.403058 2.843136 3.653128 3.281774 16 H 4.282767 5.117555 3.875354 4.477048 3.253999 17 C 2.849813 3.567994 3.200176 4.093186 1.483918 18 H 2.863282 3.663005 3.382429 4.419398 2.138928 19 H 3.909846 4.510011 4.290603 5.124885 2.115179 20 C 3.024364 3.346967 2.671171 2.735171 2.387118 21 H 3.831474 3.987746 3.319558 3.015505 3.398178 22 C 2.699675 2.763352 3.033336 3.356095 1.401677 23 H 3.353455 3.054812 3.844704 3.999786 2.167626 11 12 13 14 15 11 C 0.000000 12 H 1.099798 0.000000 13 H 3.793694 4.874088 0.000000 14 C 1.485555 2.208017 3.504406 0.000000 15 H 2.140248 2.489006 4.160122 1.123925 0.000000 16 H 2.117441 2.592441 4.215341 1.124861 1.806353 17 C 2.515318 3.506551 2.208098 1.520874 2.176163 18 H 3.277559 4.160126 2.484635 2.175302 2.281939 19 H 3.261798 4.218229 2.598649 2.171366 2.902949 20 C 1.403491 2.172301 3.381617 2.490331 3.387468 21 H 2.168854 2.496346 4.308556 3.452935 4.294033 22 C 2.388927 3.383895 2.172206 2.881067 3.824815 23 H 3.399159 4.309464 2.498394 3.971922 4.921553 16 17 18 19 20 16 H 0.000000 17 C 2.169881 0.000000 18 H 2.905716 1.123999 0.000000 19 H 2.265958 1.124926 1.807200 0.000000 20 C 2.970728 2.881594 3.821210 3.462678 0.000000 21 H 3.779510 3.972063 4.918116 4.480264 1.098734 22 C 3.456270 2.491171 3.385196 2.976313 1.379621 23 H 4.474814 3.454782 4.292425 3.787747 2.167047 21 22 23 21 H 0.000000 22 C 2.167599 0.000000 23 H 2.529852 1.098594 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 8 0 -2.089478 0.017387 0.265087 2 6 0 -1.424195 1.148559 -0.246787 3 8 0 -1.862961 2.231811 0.107224 4 6 0 -1.442464 -1.128669 -0.234666 5 8 0 -1.899185 -2.201563 0.128021 6 6 0 -0.306368 0.708411 -1.116454 7 1 0 0.011773 1.322326 -1.960956 8 6 0 -0.311231 -0.714180 -1.103609 9 1 0 -0.005343 -1.341150 -1.944421 10 6 0 1.410084 1.347098 0.136044 11 6 0 1.345632 -1.359685 0.126513 12 1 0 1.181983 -2.441382 0.013788 13 1 0 1.276607 2.431786 0.016558 14 6 0 0.944116 -0.759888 1.424935 15 1 0 -0.083981 -1.120322 1.701178 16 1 0 1.648590 -1.147778 2.211427 17 6 0 0.975760 0.760654 1.428119 18 1 0 -0.039149 1.161175 1.698148 19 1 0 1.690530 1.117775 2.219968 20 6 0 2.321074 -0.714744 -0.649600 21 1 0 2.947578 -1.302683 -1.334463 22 6 0 2.351701 0.664533 -0.646364 23 1 0 2.999742 1.226631 -1.332657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250220 0.8744114 0.6713121 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1937704977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.487097933383E-01 A.U. after 15 cycles Convg = 0.3755D-08 -V/T = 0.9990 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 8 0.000657991 0.000239502 0.001028789 2 6 0.000208760 -0.003184241 0.000848394 3 8 0.000543950 -0.000088379 -0.000248882 4 6 0.000809392 0.002836344 0.001718557 5 8 0.000420213 0.000003422 -0.000661785 6 6 -0.005826995 0.008879220 0.002046024 7 1 -0.003179184 -0.001341439 0.002111896 8 6 -0.004477466 -0.009405510 -0.000114552 9 1 -0.002313763 0.001171294 0.001453244 10 6 0.001217020 0.003511865 -0.009979763 11 6 -0.000015489 -0.002824072 -0.008301188 12 1 0.000509957 0.001523248 0.000463678 13 1 0.000813426 -0.001260128 0.000120198 14 6 0.001984449 0.000340474 0.001665464 15 1 -0.000203437 0.000220036 0.002429481 16 1 -0.000022651 0.000272255 0.000541282 17 6 0.002640697 -0.000184302 0.001115856 18 1 -0.000069355 -0.000380024 0.002222676 19 1 0.000040387 -0.000167970 0.000657987 20 6 0.003051574 0.016639984 0.002112486 21 1 -0.000330885 -0.000601656 -0.001699693 22 6 0.003976113 -0.016695602 0.002167487 23 1 -0.000434705 0.000495676 -0.001697637 ------------------------------------------------------------------- Cartesian Forces: Max 0.016695602 RMS 0.003983176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011698831 RMS 0.001771095 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 ITU= 0 0 Eigenvalues --- -0.07239 0.00689 0.00772 0.01013 0.01050 Eigenvalues --- 0.01274 0.01294 0.01939 0.02132 0.02305 Eigenvalues --- 0.02446 0.03148 0.03572 0.03691 0.03763 Eigenvalues --- 0.04102 0.04893 0.05094 0.05140 0.05287 Eigenvalues --- 0.06539 0.06855 0.07247 0.07449 0.08291 Eigenvalues --- 0.08634 0.08654 0.09165 0.09724 0.10523 Eigenvalues --- 0.11705 0.12784 0.12999 0.14911 0.15831 Eigenvalues --- 0.15885 0.20091 0.22236 0.24999 0.25001 Eigenvalues --- 0.27052 0.30191 0.31050 0.31050 0.31149 Eigenvalues --- 0.31149 0.31300 0.31827 0.32765 0.33463 Eigenvalues --- 0.33482 0.33810 0.33810 0.33900 0.34311 Eigenvalues --- 0.34313 0.37220 0.41037 0.42506 0.43107 Eigenvalues --- 0.47697 0.94843 0.94843 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D20 D18 1 -0.58399 -0.57791 0.15154 0.13219 -0.12851 R17 R14 D72 D58 D5 1 0.12570 0.12537 -0.11071 0.11064 -0.10985 RFO step: Lambda0=2.253087918D-04 Lambda=-3.01112905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02768935 RMS(Int)= 0.00043052 Iteration 2 RMS(Cart)= 0.00045554 RMS(Int)= 0.00010762 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66188 0.00067 0.00000 0.00451 0.00443 2.66631 R2 2.66031 0.00027 0.00000 0.00428 0.00421 2.66451 R3 2.30769 0.00020 0.00000 0.00026 0.00026 2.30795 R4 2.80265 0.00249 0.00000 0.00846 0.00848 2.81113 R5 2.30766 -0.00004 0.00000 -0.00003 -0.00003 2.30763 R6 2.80709 0.00275 0.00000 0.00788 0.00792 2.81501 R7 2.06256 0.00002 0.00000 0.00090 0.00090 2.06346 R8 2.68843 -0.00425 0.00000 -0.01697 -0.01685 2.67159 R9 4.19284 -0.00857 0.00000 -0.04244 -0.04246 4.15039 R10 2.06458 0.00019 0.00000 0.00066 0.00066 2.06524 R11 4.08595 -0.00577 0.00000 -0.00275 -0.00271 4.08323 R12 2.07753 0.00134 0.00000 0.00530 0.00530 2.08283 R13 2.80420 0.00510 0.00000 0.01837 0.01837 2.82257 R14 2.64879 -0.00470 0.00000 -0.00561 -0.00567 2.64311 R15 2.07832 0.00152 0.00000 0.00563 0.00563 2.08395 R16 2.80729 0.00517 0.00000 0.01755 0.01755 2.82484 R17 2.65221 -0.00423 0.00000 -0.00569 -0.00566 2.64655 R18 2.12391 0.00050 0.00000 0.00195 0.00195 2.12586 R19 2.12568 0.00048 0.00000 0.00190 0.00190 2.12758 R20 2.87404 0.00267 0.00000 0.00624 0.00625 2.88029 R21 2.12405 0.00062 0.00000 0.00235 0.00235 2.12640 R22 2.12580 0.00049 0.00000 0.00188 0.00188 2.12768 R23 2.07631 0.00094 0.00000 0.00328 0.00328 2.07959 R24 2.60711 0.01170 0.00000 0.03118 0.03113 2.63824 R25 2.07604 0.00106 0.00000 0.00380 0.00380 2.07984 A1 1.88355 -0.00086 0.00000 0.00048 0.00053 1.88408 A2 2.02339 -0.00026 0.00000 0.00128 0.00115 2.02454 A3 1.90788 0.00005 0.00000 -0.00438 -0.00434 1.90354 A4 2.35188 0.00021 0.00000 0.00325 0.00311 2.35500 A5 2.02408 0.00007 0.00000 0.00218 0.00195 2.02603 A6 1.90764 0.00001 0.00000 -0.00359 -0.00359 1.90405 A7 2.35141 -0.00008 0.00000 0.00174 0.00151 2.35292 A8 2.10188 -0.00051 0.00000 0.00613 0.00551 2.10739 A9 1.86386 0.00037 0.00000 0.00412 0.00406 1.86793 A10 1.73821 -0.00050 0.00000 -0.00058 -0.00065 1.73756 A11 2.17782 0.00069 0.00000 0.01259 0.01230 2.19012 A12 1.62019 -0.00237 0.00000 -0.04759 -0.04742 1.57277 A13 1.86021 0.00201 0.00000 0.01110 0.01107 1.87128 A14 1.86179 0.00043 0.00000 0.00338 0.00335 1.86514 A15 2.09819 -0.00059 0.00000 0.00516 0.00472 2.10291 A16 1.73904 -0.00036 0.00000 0.00068 0.00068 1.73973 A17 2.17237 0.00067 0.00000 0.01286 0.01255 2.18492 A18 1.87659 0.00112 0.00000 0.00206 0.00204 1.87863 A19 1.62279 -0.00162 0.00000 -0.03690 -0.03677 1.58602 A20 1.69989 0.00071 0.00000 -0.01026 -0.01019 1.68970 A21 1.72272 0.00090 0.00000 0.00900 0.00905 1.73177 A22 1.63526 -0.00219 0.00000 -0.02578 -0.02580 1.60946 A23 2.03646 -0.00040 0.00000 -0.00261 -0.00268 2.03378 A24 2.09595 -0.00072 0.00000 0.00396 0.00360 2.09955 A25 2.08312 0.00137 0.00000 0.00942 0.00940 2.09252 A26 1.69239 0.00129 0.00000 0.00024 0.00030 1.69269 A27 1.74123 0.00071 0.00000 0.00681 0.00680 1.74803 A28 1.65167 -0.00254 0.00000 -0.03076 -0.03067 1.62099 A29 2.03362 -0.00054 0.00000 -0.00352 -0.00360 2.03002 A30 2.09290 -0.00069 0.00000 0.00418 0.00393 2.09682 A31 2.07789 0.00148 0.00000 0.00955 0.00954 2.08743 A32 1.90983 0.00159 0.00000 0.02113 0.02113 1.93097 A33 1.87823 -0.00013 0.00000 -0.00486 -0.00483 1.87340 A34 1.98217 -0.00071 0.00000 -0.00038 -0.00045 1.98172 A35 1.86549 -0.00078 0.00000 -0.01408 -0.01406 1.85142 A36 1.91680 -0.00088 0.00000 -0.00198 -0.00210 1.91470 A37 1.90738 0.00091 0.00000 -0.00089 -0.00089 1.90649 A38 1.98164 -0.00040 0.00000 0.00074 0.00066 1.98230 A39 1.90990 0.00130 0.00000 0.01796 0.01794 1.92784 A40 1.87704 -0.00009 0.00000 -0.00275 -0.00272 1.87431 A41 1.91556 -0.00069 0.00000 0.00092 0.00080 1.91636 A42 1.90931 0.00058 0.00000 -0.00403 -0.00402 1.90529 A43 1.86659 -0.00071 0.00000 -0.01395 -0.01394 1.85264 A44 2.08874 0.00166 0.00000 0.00814 0.00788 2.09661 A45 2.06411 -0.00092 0.00000 -0.00181 -0.00186 2.06225 A46 2.12207 -0.00082 0.00000 -0.01049 -0.01071 2.11137 A47 2.06376 -0.00060 0.00000 -0.00003 -0.00011 2.06365 A48 2.08957 0.00145 0.00000 0.00690 0.00676 2.09633 A49 2.12135 -0.00091 0.00000 -0.01035 -0.01048 2.11087 D1 -3.13089 -0.00046 0.00000 -0.01789 -0.01782 3.13448 D2 0.00429 -0.00022 0.00000 0.00176 0.00176 0.00606 D3 3.13327 0.00040 0.00000 0.02492 0.02490 -3.12501 D4 0.00155 0.00016 0.00000 -0.00247 -0.00248 -0.00093 D5 2.61384 0.00135 0.00000 0.04190 0.04195 2.65579 D6 -0.00864 0.00018 0.00000 -0.00041 -0.00042 -0.00906 D7 -1.94056 -0.00191 0.00000 -0.01345 -0.01341 -1.95397 D8 -0.53588 0.00165 0.00000 0.06676 0.06679 -0.46909 D9 3.12483 0.00048 0.00000 0.02444 0.02442 -3.13394 D10 1.19291 -0.00162 0.00000 0.01141 0.01144 1.20434 D11 -0.00695 -0.00005 0.00000 0.00219 0.00219 -0.00476 D12 -2.60931 -0.00114 0.00000 -0.03632 -0.03631 -2.64562 D13 1.94246 0.00116 0.00000 0.00571 0.00569 1.94815 D14 -3.13605 -0.00036 0.00000 -0.03247 -0.03247 3.11467 D15 0.54478 -0.00145 0.00000 -0.07098 -0.07097 0.47381 D16 -1.18664 0.00085 0.00000 -0.02895 -0.02897 -1.21561 D17 0.00921 -0.00008 0.00000 -0.00103 -0.00103 0.00818 D18 2.58252 0.00056 0.00000 0.03634 0.03650 2.61902 D19 -1.84315 -0.00031 0.00000 -0.00403 -0.00403 -1.84718 D20 -2.58457 -0.00086 0.00000 -0.04308 -0.04322 -2.62779 D21 -0.01126 -0.00021 0.00000 -0.00570 -0.00569 -0.01695 D22 1.84625 -0.00109 0.00000 -0.04607 -0.04621 1.80004 D23 1.85492 0.00030 0.00000 0.00436 0.00433 1.85925 D24 -1.85496 0.00095 0.00000 0.04173 0.04187 -1.81309 D25 0.00256 0.00007 0.00000 0.00136 0.00134 0.00390 D26 -1.21344 0.00110 0.00000 0.01486 0.01491 -1.19853 D27 0.85566 0.00106 0.00000 0.01171 0.01167 0.86733 D28 2.95796 0.00214 0.00000 0.01729 0.01717 2.97513 D29 0.90729 -0.00005 0.00000 0.01018 0.01035 0.91764 D30 2.97639 -0.00009 0.00000 0.00703 0.00711 2.98350 D31 -1.20450 0.00099 0.00000 0.01262 0.01261 -1.19189 D32 3.13494 0.00029 0.00000 0.00735 0.00746 -3.14079 D33 -1.07915 0.00025 0.00000 0.00420 0.00422 -1.07493 D34 1.02315 0.00134 0.00000 0.00979 0.00972 1.03287 D35 1.20711 -0.00104 0.00000 -0.01436 -0.01443 1.19267 D36 -0.86143 -0.00098 0.00000 -0.01234 -0.01236 -0.87379 D37 -2.96548 -0.00202 0.00000 -0.01593 -0.01597 -2.98145 D38 -3.13831 -0.00038 0.00000 -0.00977 -0.00988 3.13500 D39 1.07634 -0.00032 0.00000 -0.00775 -0.00780 1.06854 D40 -1.02771 -0.00136 0.00000 -0.01134 -0.01141 -1.03913 D41 -0.91057 -0.00001 0.00000 -0.01127 -0.01130 -0.92187 D42 -2.97910 0.00006 0.00000 -0.00925 -0.00923 -2.98833 D43 1.20003 -0.00098 0.00000 -0.01284 -0.01283 1.18719 D44 1.15564 -0.00174 0.00000 -0.00496 -0.00498 1.15065 D45 -0.99104 -0.00154 0.00000 -0.02011 -0.02019 -1.01122 D46 -3.01265 -0.00133 0.00000 -0.01150 -0.01153 -3.02419 D47 2.95100 -0.00055 0.00000 -0.01253 -0.01248 2.93852 D48 0.80433 -0.00035 0.00000 -0.02768 -0.02769 0.77664 D49 -1.21729 -0.00013 0.00000 -0.01907 -0.01903 -1.23632 D50 -0.57673 -0.00005 0.00000 0.01761 0.01763 -0.55911 D51 -2.72340 0.00015 0.00000 0.00246 0.00242 -2.72098 D52 1.53816 0.00036 0.00000 0.01107 0.01108 1.54924 D53 -1.17767 -0.00009 0.00000 -0.01510 -0.01494 -1.19260 D54 1.82632 -0.00067 0.00000 -0.04386 -0.04384 1.78247 D55 -2.93606 0.00053 0.00000 0.01171 0.01187 -2.92418 D56 0.06793 -0.00005 0.00000 -0.01705 -0.01703 0.05089 D57 0.60501 -0.00008 0.00000 -0.01807 -0.01805 0.58696 D58 -2.67420 -0.00065 0.00000 -0.04683 -0.04696 -2.72116 D59 0.97470 0.00187 0.00000 0.03195 0.03200 1.00670 D60 2.99564 0.00171 0.00000 0.02370 0.02370 3.01934 D61 -1.17391 0.00232 0.00000 0.01893 0.01893 -1.15499 D62 -0.82142 0.00015 0.00000 0.02894 0.02897 -0.79245 D63 1.19952 -0.00001 0.00000 0.02070 0.02067 1.22019 D64 -2.97003 0.00060 0.00000 0.01592 0.01590 -2.95413 D65 2.73603 -0.00028 0.00000 0.00248 0.00254 2.73857 D66 -1.52622 -0.00044 0.00000 -0.00576 -0.00576 -1.53198 D67 0.58742 0.00017 0.00000 -0.01054 -0.01053 0.57688 D68 -1.80631 0.00033 0.00000 0.03916 0.03916 -1.76716 D69 1.19968 -0.00044 0.00000 0.00439 0.00420 1.20388 D70 -0.04738 0.00017 0.00000 0.02176 0.02179 -0.02559 D71 2.95861 -0.00059 0.00000 -0.01301 -0.01316 2.94545 D72 2.66403 0.00068 0.00000 0.04734 0.04751 2.71154 D73 -0.61316 -0.00009 0.00000 0.01257 0.01256 -0.60061 D74 -0.00655 -0.00002 0.00000 -0.00335 -0.00336 -0.00991 D75 2.13701 0.00087 0.00000 0.02122 0.02118 2.15819 D76 -2.10325 -0.00005 0.00000 0.00252 0.00251 -2.10074 D77 -2.15133 -0.00093 0.00000 -0.02911 -0.02908 -2.18041 D78 -0.00778 -0.00003 0.00000 -0.00454 -0.00454 -0.01231 D79 2.03515 -0.00095 0.00000 -0.02324 -0.02321 2.01194 D80 2.09066 -0.00001 0.00000 -0.01043 -0.01043 2.08024 D81 -2.04897 0.00089 0.00000 0.01414 0.01412 -2.03485 D82 -0.00604 -0.00003 0.00000 -0.00456 -0.00456 -0.01060 D83 0.00422 0.00004 0.00000 0.00196 0.00194 0.00616 D84 -2.99714 0.00043 0.00000 0.02982 0.02967 -2.96747 D85 3.00748 -0.00054 0.00000 -0.03198 -0.03179 2.97569 D86 0.00613 -0.00014 0.00000 -0.00412 -0.00407 0.00206 Item Value Threshold Converged? Maximum Force 0.011699 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.129478 0.001800 NO RMS Displacement 0.027737 0.001200 NO Predicted change in Energy=-1.479325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.079518 0.007035 0.267706 2 6 0 1.419282 -1.135013 -0.232883 3 8 0 1.881556 -2.212941 0.107687 4 6 0 1.417610 1.146454 -0.233997 5 8 0 1.882730 2.226295 0.095854 6 6 0 0.290144 -0.702684 -1.099519 7 1 0 -0.060311 -1.336053 -1.917048 8 6 0 0.283169 0.711036 -1.095667 9 1 0 -0.061194 1.341352 -1.919380 10 6 0 -1.396403 -1.364467 0.141968 11 6 0 -1.373881 1.354210 0.132898 12 1 0 -1.211199 2.439084 0.020195 13 1 0 -1.230216 -2.447405 0.021764 14 6 0 -0.976676 0.757386 1.444608 15 1 0 0.035245 1.133398 1.761094 16 1 0 -1.704334 1.131994 2.217759 17 6 0 -0.982276 -0.766786 1.446665 18 1 0 0.030329 -1.151252 1.751604 19 1 0 -1.704749 -1.132707 2.228862 20 6 0 -2.315284 0.697245 -0.669314 21 1 0 -2.912820 1.265692 -1.397910 22 6 0 -2.323317 -0.698826 -0.666762 23 1 0 -2.926119 -1.262626 -1.394836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410949 0.000000 3 O 2.234522 1.221317 0.000000 4 C 1.410000 2.281468 3.408449 0.000000 5 O 2.234585 3.408994 4.439252 1.221145 0.000000 6 C 2.361115 1.487588 2.504159 2.332299 3.541774 7 H 3.340045 2.250782 2.939274 3.343613 4.529625 8 C 2.362471 2.333033 3.542957 1.489637 2.504860 9 H 3.338621 3.341925 4.529490 2.250636 2.936517 10 C 3.738831 2.849780 3.386163 3.790085 4.862963 11 C 3.709315 3.759227 4.829397 2.823154 3.371560 12 H 4.099383 4.444958 5.586961 2.940433 3.102161 13 H 4.127845 2.967669 3.121776 4.471266 5.615994 14 C 3.359828 3.483643 4.333554 2.949864 3.486120 15 H 2.770912 3.322227 4.164205 2.427240 2.716735 16 H 4.402928 4.571865 5.338502 3.969617 4.308945 17 C 3.370953 2.953634 3.476458 3.499224 4.357922 18 H 2.782581 2.422322 2.693825 3.338654 4.192937 19 H 4.412009 3.977407 4.304402 4.583599 5.357483 20 C 4.546282 4.182658 5.165887 3.784943 4.532858 21 H 5.411278 5.088003 6.111772 4.485704 5.113843 22 C 4.555922 3.792829 4.535777 4.193671 5.179647 23 H 5.425172 4.499881 5.125858 5.100902 6.125337 6 7 8 9 10 6 C 0.000000 7 H 1.091938 0.000000 8 C 1.413742 2.232312 0.000000 9 H 2.230178 2.677406 1.092880 0.000000 10 C 2.196290 2.454689 2.942859 3.654230 0.000000 11 C 2.918672 3.628397 2.160755 2.436218 2.718786 12 H 3.657663 4.396489 2.542525 2.507883 3.810004 13 H 2.571541 2.522454 3.676239 4.414672 1.102189 14 C 3.195187 4.064842 2.835905 3.534903 2.524936 15 H 3.408706 4.431257 2.898437 3.687605 3.303107 16 H 4.283494 5.088290 3.886665 4.456418 3.261295 17 C 2.847142 3.533928 3.201368 4.077118 1.493639 18 H 2.897865 3.674422 3.411597 4.438195 2.161470 19 H 3.904182 4.464761 4.289953 5.101975 2.122243 20 C 2.988835 3.282689 2.633235 2.656776 2.398579 21 H 3.771276 3.895560 3.257812 2.899901 3.404186 22 C 2.649051 2.662793 2.994234 3.293718 1.398675 23 H 3.277972 2.913924 3.779468 3.906871 2.170754 11 12 13 14 15 11 C 0.000000 12 H 1.102778 0.000000 13 H 3.805951 4.886526 0.000000 14 C 1.494842 2.216318 3.515601 0.000000 15 H 2.164582 2.507822 4.177176 1.124959 0.000000 16 H 2.122551 2.604027 4.226023 1.125868 1.798522 17 C 2.525463 3.516365 2.217272 1.524183 2.178282 18 H 3.296870 4.174887 2.502265 2.179725 2.284674 19 H 3.269143 4.228415 2.612449 2.172003 2.895102 20 C 1.400496 2.174495 3.397614 2.502829 3.409120 21 H 2.172451 2.506668 4.316679 3.476627 4.322950 22 C 2.399134 3.399293 2.174043 2.896874 3.848940 23 H 3.404592 4.318092 2.507298 3.992896 4.946767 16 17 18 19 20 16 H 0.000000 17 C 2.172859 0.000000 18 H 2.905093 1.125243 0.000000 19 H 2.264728 1.125921 1.799615 0.000000 20 C 2.982861 2.897872 3.844436 3.481508 0.000000 21 H 3.814627 3.993691 4.941981 4.512785 1.100470 22 C 3.472103 2.503913 3.404825 2.992577 1.396096 23 H 4.503089 3.478291 4.318921 3.826201 2.177291 21 22 23 21 H 0.000000 22 C 2.177481 0.000000 23 H 2.528355 1.100606 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 8 0 -2.087260 0.018468 0.266609 2 6 0 -1.414871 1.150464 -0.240592 3 8 0 -1.865377 2.235234 0.093972 4 6 0 -1.437843 -1.130857 -0.228781 5 8 0 -1.914504 -2.203725 0.107287 6 6 0 -0.290718 0.701062 -1.105019 7 1 0 0.066324 1.325969 -1.926202 8 6 0 -0.299012 -0.712606 -1.093160 9 1 0 0.038286 -1.351259 -1.913367 10 6 0 1.403236 1.351606 0.132318 11 6 0 1.351347 -1.366677 0.138654 12 1 0 1.176924 -2.450351 0.032135 13 1 0 1.248722 2.435578 0.006019 14 6 0 0.960989 -0.758179 1.447052 15 1 0 -0.054844 -1.121439 1.765891 16 1 0 1.684780 -1.136242 2.222148 17 6 0 0.983052 0.765830 1.440473 18 1 0 -0.025253 1.162933 1.743458 19 1 0 1.709660 1.128348 2.220421 20 6 0 2.299561 -0.724473 -0.667479 21 1 0 2.890712 -1.303458 -1.392979 22 6 0 2.322674 0.671422 -0.672838 23 1 0 2.931322 1.224545 -1.404230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165633 0.8759411 0.6726753 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9322312281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500881999568E-01 A.U. after 14 cycles Convg = 0.7282D-08 -V/T = 0.9989 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 8 -0.001991604 0.000068333 0.000433929 2 6 0.000979307 -0.000306445 -0.001160815 3 8 -0.000891827 0.001454477 -0.000150529 4 6 0.001189148 0.000183679 -0.001119516 5 8 -0.001003616 -0.001323903 0.000060974 6 6 -0.000576893 0.003456593 0.001896500 7 1 -0.000659298 -0.000717333 0.000909739 8 6 0.000667169 -0.004054437 0.000748205 9 1 -0.000486475 0.000701368 0.000839141 10 6 0.000456995 0.005743267 -0.002098754 11 6 -0.001279610 -0.004811954 -0.000814502 12 1 -0.000187063 -0.000631492 0.001031681 13 1 -0.000351290 0.000497465 0.001169891 14 6 -0.000849729 0.000145873 -0.003334466 15 1 -0.000631444 0.000271775 -0.001174109 16 1 -0.000275327 -0.000157797 -0.000309623 17 6 -0.000990936 -0.000320633 -0.003257533 18 1 -0.000785430 -0.000116700 -0.000876160 19 1 -0.000196944 0.000026927 -0.000285307 20 6 0.003965896 0.002505447 0.003466649 21 1 0.000053882 -0.001240170 0.000301768 22 6 0.003754584 -0.002657235 0.003441716 23 1 0.000090505 0.001282896 0.000281122 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743267 RMS 0.001766424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006198261 RMS 0.001101400 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 ITU= 0 0 0 Eigenvalues --- -0.07564 0.00697 0.00770 0.00951 0.01049 Eigenvalues --- 0.01229 0.01309 0.01899 0.02134 0.02290 Eigenvalues --- 0.02457 0.03077 0.03447 0.03670 0.03722 Eigenvalues --- 0.03954 0.04847 0.05059 0.05131 0.05341 Eigenvalues --- 0.06393 0.06999 0.07384 0.07567 0.08272 Eigenvalues --- 0.08702 0.08719 0.09087 0.09743 0.10453 Eigenvalues --- 0.11847 0.12884 0.13039 0.14866 0.15760 Eigenvalues --- 0.15813 0.20107 0.22260 0.24995 0.24998 Eigenvalues --- 0.27267 0.30211 0.31050 0.31050 0.31149 Eigenvalues --- 0.31151 0.31203 0.31836 0.33110 0.33463 Eigenvalues --- 0.33510 0.33810 0.33815 0.34057 0.34311 Eigenvalues --- 0.34313 0.37279 0.41058 0.42874 0.43108 Eigenvalues --- 0.47500 0.94843 0.94856 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.57544 -0.54518 0.16444 0.14901 0.14765 D20 D18 D5 D12 D72 1 0.14656 -0.14024 -0.13200 0.12801 -0.11641 RFO step: Lambda0=1.792759965D-05 Lambda=-9.65887041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01484387 RMS(Int)= 0.00018984 Iteration 2 RMS(Cart)= 0.00017774 RMS(Int)= 0.00008549 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66631 -0.00130 0.00000 -0.00352 -0.00356 2.66275 R2 2.66451 -0.00143 0.00000 -0.00265 -0.00263 2.66188 R3 2.30795 -0.00166 0.00000 -0.00228 -0.00228 2.30567 R4 2.81113 -0.00126 0.00000 -0.00250 -0.00253 2.80860 R5 2.30763 -0.00154 0.00000 -0.00208 -0.00208 2.30555 R6 2.81501 -0.00113 0.00000 -0.00537 -0.00533 2.80968 R7 2.06346 -0.00005 0.00000 0.00168 0.00168 2.06514 R8 2.67159 -0.00365 0.00000 -0.00198 -0.00202 2.66957 R9 4.15039 -0.00258 0.00000 -0.07554 -0.07552 4.07487 R10 2.06524 -0.00007 0.00000 0.00001 0.00001 2.06525 R11 4.08323 -0.00135 0.00000 -0.00604 -0.00610 4.07714 R12 2.08283 -0.00067 0.00000 -0.00126 -0.00126 2.08157 R13 2.82257 -0.00537 0.00000 -0.01732 -0.01731 2.80525 R14 2.64311 -0.00609 0.00000 -0.00848 -0.00843 2.63469 R15 2.08395 -0.00075 0.00000 -0.00220 -0.00220 2.08175 R16 2.82484 -0.00556 0.00000 -0.02016 -0.02018 2.80466 R17 2.64655 -0.00620 0.00000 -0.01140 -0.01139 2.63516 R18 2.12586 -0.00081 0.00000 -0.00324 -0.00324 2.12262 R19 2.12758 -0.00009 0.00000 -0.00021 -0.00021 2.12737 R20 2.88029 -0.00196 0.00000 -0.00928 -0.00929 2.87100 R21 2.12640 -0.00090 0.00000 -0.00376 -0.00376 2.12264 R22 2.12768 -0.00008 0.00000 -0.00028 -0.00028 2.12740 R23 2.07959 -0.00087 0.00000 -0.00337 -0.00337 2.07621 R24 2.63824 -0.00156 0.00000 -0.00899 -0.00892 2.62932 R25 2.07984 -0.00089 0.00000 -0.00326 -0.00326 2.07659 A1 1.88408 -0.00051 0.00000 0.00053 -0.00001 1.88407 A2 2.02454 0.00000 0.00000 0.00056 0.00063 2.02517 A3 1.90354 0.00004 0.00000 -0.00016 -0.00069 1.90285 A4 2.35500 -0.00004 0.00000 0.00001 0.00007 2.35507 A5 2.02603 0.00008 0.00000 0.00029 0.00036 2.02639 A6 1.90405 -0.00003 0.00000 -0.00014 -0.00050 1.90355 A7 2.35292 -0.00003 0.00000 0.00025 0.00032 2.35324 A8 2.10739 -0.00028 0.00000 0.00025 0.00028 2.10767 A9 1.86793 0.00021 0.00000 -0.00063 -0.00079 1.86714 A10 1.73756 -0.00008 0.00000 0.00078 0.00084 1.73840 A11 2.19012 0.00031 0.00000 0.00689 0.00692 2.19705 A12 1.57277 -0.00033 0.00000 -0.01726 -0.01727 1.55550 A13 1.87128 -0.00008 0.00000 0.00520 0.00521 1.87649 A14 1.86514 0.00029 0.00000 0.00072 0.00054 1.86568 A15 2.10291 -0.00031 0.00000 0.00257 0.00246 2.10537 A16 1.73973 -0.00009 0.00000 -0.00192 -0.00183 1.73790 A17 2.18492 0.00035 0.00000 0.01093 0.01081 2.19573 A18 1.87863 -0.00035 0.00000 -0.00550 -0.00552 1.87310 A19 1.58602 -0.00021 0.00000 -0.01784 -0.01778 1.56824 A20 1.68970 0.00006 0.00000 0.00415 0.00415 1.69385 A21 1.73177 0.00016 0.00000 0.01173 0.01181 1.74358 A22 1.60946 0.00022 0.00000 0.00689 0.00688 1.61635 A23 2.03378 -0.00039 0.00000 -0.01052 -0.01061 2.02317 A24 2.09955 0.00043 0.00000 0.00530 0.00521 2.10476 A25 2.09252 -0.00018 0.00000 -0.00278 -0.00289 2.08963 A26 1.69269 0.00021 0.00000 0.00742 0.00743 1.70011 A27 1.74803 -0.00003 0.00000 -0.00013 -0.00013 1.74790 A28 1.62099 0.00009 0.00000 -0.00318 -0.00318 1.61781 A29 2.03002 -0.00036 0.00000 -0.00865 -0.00865 2.02137 A30 2.09682 0.00042 0.00000 0.00741 0.00743 2.10425 A31 2.08743 -0.00015 0.00000 -0.00013 -0.00015 2.08728 A32 1.93097 -0.00076 0.00000 -0.00563 -0.00563 1.92534 A33 1.87340 -0.00004 0.00000 -0.00345 -0.00346 1.86994 A34 1.98172 0.00005 0.00000 -0.00023 -0.00023 1.98149 A35 1.85142 0.00027 0.00000 0.00265 0.00264 1.85406 A36 1.91470 0.00062 0.00000 0.00836 0.00834 1.92304 A37 1.90649 -0.00014 0.00000 -0.00177 -0.00175 1.90474 A38 1.98230 -0.00011 0.00000 -0.00124 -0.00120 1.98110 A39 1.92784 -0.00060 0.00000 -0.00413 -0.00414 1.92369 A40 1.87431 0.00006 0.00000 -0.00083 -0.00084 1.87347 A41 1.91636 0.00060 0.00000 0.00729 0.00725 1.92362 A42 1.90529 -0.00009 0.00000 -0.00112 -0.00110 1.90418 A43 1.85264 0.00015 0.00000 -0.00010 -0.00010 1.85254 A44 2.09661 0.00088 0.00000 0.00808 0.00798 2.10460 A45 2.06225 0.00019 0.00000 -0.00206 -0.00208 2.06017 A46 2.11137 -0.00104 0.00000 -0.00922 -0.00929 2.10208 A47 2.06365 0.00018 0.00000 -0.00210 -0.00209 2.06157 A48 2.09633 0.00090 0.00000 0.00777 0.00765 2.10398 A49 2.11087 -0.00105 0.00000 -0.00867 -0.00874 2.10212 D1 3.13448 0.00015 0.00000 -0.03169 -0.03169 3.10279 D2 0.00606 -0.00041 0.00000 -0.05734 -0.05735 -0.05129 D3 -3.12501 -0.00026 0.00000 0.03166 0.03168 -3.09333 D4 -0.00093 0.00034 0.00000 0.05078 0.05079 0.04986 D5 2.65579 0.00088 0.00000 0.05624 0.05622 2.71200 D6 -0.00906 0.00032 0.00000 0.04209 0.04209 0.03303 D7 -1.95397 0.00038 0.00000 0.03631 0.03633 -1.91764 D8 -0.46909 0.00017 0.00000 0.02367 0.02364 -0.44544 D9 -3.13394 -0.00039 0.00000 0.00952 0.00952 -3.12441 D10 1.20434 -0.00033 0.00000 0.00374 0.00376 1.20810 D11 -0.00476 -0.00014 0.00000 -0.02441 -0.02438 -0.02914 D12 -2.64562 -0.00084 0.00000 -0.05263 -0.05255 -2.69817 D13 1.94815 -0.00046 0.00000 -0.03092 -0.03095 1.91721 D14 3.11467 0.00062 0.00000 -0.00020 -0.00020 3.11447 D15 0.47381 -0.00008 0.00000 -0.02842 -0.02836 0.44544 D16 -1.21561 0.00030 0.00000 -0.00672 -0.00676 -1.22237 D17 0.00818 -0.00011 0.00000 -0.01048 -0.01049 -0.00231 D18 2.61902 0.00039 0.00000 0.01616 0.01625 2.63527 D19 -1.84718 0.00001 0.00000 -0.00637 -0.00641 -1.85359 D20 -2.62779 -0.00049 0.00000 -0.02301 -0.02304 -2.65084 D21 -0.01695 0.00001 0.00000 0.00363 0.00369 -0.01326 D22 1.80004 -0.00037 0.00000 -0.01891 -0.01897 1.78108 D23 1.85925 -0.00015 0.00000 -0.00774 -0.00774 1.85151 D24 -1.81309 0.00035 0.00000 0.01890 0.01900 -1.79409 D25 0.00390 -0.00003 0.00000 -0.00364 -0.00366 0.00024 D26 -1.19853 0.00044 0.00000 0.01245 0.01234 -1.18619 D27 0.86733 0.00009 0.00000 0.00519 0.00507 0.87240 D28 2.97513 -0.00003 0.00000 0.00547 0.00539 2.98052 D29 0.91764 0.00008 0.00000 0.00937 0.00936 0.92700 D30 2.98350 -0.00028 0.00000 0.00211 0.00209 2.98559 D31 -1.19189 -0.00039 0.00000 0.00239 0.00241 -1.18947 D32 -3.14079 0.00027 0.00000 0.01126 0.01128 -3.12951 D33 -1.07493 -0.00009 0.00000 0.00400 0.00401 -1.07092 D34 1.03287 -0.00020 0.00000 0.00428 0.00433 1.03720 D35 1.19267 -0.00043 0.00000 -0.00493 -0.00484 1.18783 D36 -0.87379 -0.00010 0.00000 0.00212 0.00220 -0.87158 D37 -2.98145 0.00004 0.00000 0.00303 0.00314 -2.97832 D38 3.13500 -0.00025 0.00000 -0.00660 -0.00667 3.12833 D39 1.06854 0.00008 0.00000 0.00044 0.00038 1.06892 D40 -1.03913 0.00022 0.00000 0.00135 0.00131 -1.03782 D41 -0.92187 -0.00005 0.00000 -0.00360 -0.00356 -0.92542 D42 -2.98833 0.00028 0.00000 0.00345 0.00349 -2.98484 D43 1.18719 0.00042 0.00000 0.00436 0.00442 1.19161 D44 1.15065 0.00030 0.00000 0.00448 0.00447 1.15512 D45 -1.01122 0.00006 0.00000 -0.00102 -0.00099 -1.01222 D46 -3.02419 0.00016 0.00000 0.00173 0.00176 -3.02243 D47 2.93852 0.00035 0.00000 0.01276 0.01265 2.95117 D48 0.77664 0.00011 0.00000 0.00727 0.00719 0.78383 D49 -1.23632 0.00021 0.00000 0.01002 0.00994 -1.22638 D50 -0.55911 -0.00001 0.00000 -0.01005 -0.01005 -0.56916 D51 -2.72098 -0.00025 0.00000 -0.01554 -0.01551 -2.73649 D52 1.54924 -0.00015 0.00000 -0.01280 -0.01277 1.53647 D53 -1.19260 -0.00021 0.00000 -0.00616 -0.00619 -1.19879 D54 1.78247 -0.00011 0.00000 -0.02713 -0.02719 1.75528 D55 -2.92418 -0.00047 0.00000 -0.01583 -0.01593 -2.94011 D56 0.05089 -0.00037 0.00000 -0.03680 -0.03693 0.01396 D57 0.58696 0.00007 0.00000 0.01116 0.01118 0.59813 D58 -2.72116 0.00018 0.00000 -0.00981 -0.00982 -2.73098 D59 1.00670 0.00013 0.00000 0.01650 0.01650 1.02320 D60 3.01934 0.00004 0.00000 0.01476 0.01477 3.03411 D61 -1.15499 -0.00014 0.00000 0.01000 0.01004 -1.14495 D62 -0.79245 0.00001 0.00000 0.01058 0.01060 -0.78185 D63 1.22019 -0.00008 0.00000 0.00885 0.00887 1.22906 D64 -2.95413 -0.00026 0.00000 0.00408 0.00414 -2.95000 D65 2.73857 0.00018 0.00000 0.01263 0.01263 2.75119 D66 -1.53198 0.00009 0.00000 0.01089 0.01090 -1.52108 D67 0.57688 -0.00009 0.00000 0.00613 0.00616 0.58305 D68 -1.76716 -0.00009 0.00000 0.01486 0.01489 -1.75226 D69 1.20388 0.00000 0.00000 -0.00694 -0.00694 1.19694 D70 -0.02559 0.00027 0.00000 0.02273 0.02279 -0.00280 D71 2.94545 0.00036 0.00000 0.00094 0.00096 2.94641 D72 2.71154 -0.00008 0.00000 0.01693 0.01696 2.72850 D73 -0.60061 0.00001 0.00000 -0.00487 -0.00487 -0.60547 D74 -0.00991 0.00006 0.00000 0.00186 0.00186 -0.00804 D75 2.15819 -0.00035 0.00000 0.00116 0.00114 2.15934 D76 -2.10074 0.00012 0.00000 0.00449 0.00448 -2.09627 D77 -2.18041 0.00053 0.00000 0.00296 0.00298 -2.17744 D78 -0.01231 0.00013 0.00000 0.00226 0.00226 -0.01006 D79 2.01194 0.00060 0.00000 0.00559 0.00559 2.01753 D80 2.08024 -0.00006 0.00000 -0.00392 -0.00390 2.07634 D81 -2.03485 -0.00047 0.00000 -0.00462 -0.00462 -2.03947 D82 -0.01060 0.00000 0.00000 -0.00128 -0.00129 -0.01188 D83 0.00616 -0.00003 0.00000 -0.00399 -0.00403 0.00213 D84 -2.96747 -0.00033 0.00000 0.01552 0.01532 -2.95215 D85 2.97569 0.00026 0.00000 -0.02421 -0.02406 2.95162 D86 0.00206 -0.00004 0.00000 -0.00470 -0.00472 -0.00265 Item Value Threshold Converged? Maximum Force 0.006198 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.064736 0.001800 NO RMS Displacement 0.014858 0.001200 NO Predicted change in Energy=-4.931530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.045261 -0.001898 0.297401 2 6 0 1.409736 -1.140625 -0.236339 3 8 0 1.873559 -2.218615 0.097530 4 6 0 1.411682 1.138183 -0.234542 5 8 0 1.882486 2.215367 0.091853 6 6 0 0.276437 -0.705694 -1.093892 7 1 0 -0.093813 -1.346269 -1.898158 8 6 0 0.278293 0.706978 -1.094843 9 1 0 -0.079939 1.346285 -1.905616 10 6 0 -1.373307 -1.351654 0.135265 11 6 0 -1.372134 1.352326 0.135826 12 1 0 -1.210051 2.437124 0.033387 13 1 0 -1.206440 -2.435071 0.027057 14 6 0 -0.975255 0.759579 1.437315 15 1 0 0.029252 1.150233 1.753594 16 1 0 -1.711436 1.125063 2.206590 17 6 0 -0.969948 -0.759677 1.435472 18 1 0 0.040187 -1.144658 1.740618 19 1 0 -1.694514 -1.131557 2.212693 20 6 0 -2.309179 0.696877 -0.662218 21 1 0 -2.900425 1.253710 -1.402134 22 6 0 -2.308461 -0.694498 -0.663151 23 1 0 -2.901188 -1.251089 -1.402358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409066 0.000000 3 O 2.232322 1.220108 0.000000 4 C 1.408606 2.278810 3.404658 0.000000 5 O 2.232714 3.404979 4.433995 1.220047 0.000000 6 C 2.357915 1.486246 2.501842 2.329624 3.538076 7 H 3.347155 2.250465 2.935015 3.347632 4.533338 8 C 2.358607 2.330414 3.539170 1.486818 2.501383 9 H 3.344750 3.345196 4.531805 2.249606 2.931944 10 C 3.678958 2.815661 3.360830 3.753959 4.829669 11 C 3.679486 3.753945 4.825723 2.816498 3.367391 12 H 4.076222 4.442558 5.584681 2.938114 3.101028 13 H 4.070255 2.930758 3.088399 4.437471 5.583210 14 C 3.317042 3.478516 4.333636 2.938692 3.477969 15 H 2.740839 3.333706 4.182482 2.421558 2.707466 16 H 4.362088 4.565408 5.336712 3.963983 4.310121 17 C 3.310728 2.933082 3.464696 3.473180 4.335041 18 H 2.721965 2.405003 2.685958 3.315663 4.171602 19 H 4.350907 3.954012 4.287978 4.559511 5.338052 20 C 4.513347 4.169906 5.154863 3.771268 4.521558 21 H 5.378176 5.066498 6.090727 4.468879 5.102256 22 C 4.511901 3.769110 4.515624 4.169160 5.157653 23 H 5.377454 4.467199 5.097448 5.066879 6.093645 6 7 8 9 10 6 C 0.000000 7 H 1.092824 0.000000 8 C 1.412674 2.235979 0.000000 9 H 2.235288 2.692599 1.092884 0.000000 10 C 2.156327 2.402487 2.911858 3.621722 0.000000 11 C 2.909542 3.612977 2.157528 2.416048 2.703980 12 H 3.654820 4.392142 2.545874 2.495359 3.793661 13 H 2.538936 2.475860 3.651790 4.393505 1.101521 14 C 3.181315 4.041895 2.825947 3.510128 2.512187 15 H 3.407894 4.425264 2.893457 3.666085 3.293265 16 H 4.265734 5.056989 3.877277 4.429555 3.246358 17 C 2.820296 3.496397 3.179887 4.048464 1.484477 18 H 2.878011 3.646819 3.394862 4.417493 2.148945 19 H 3.872920 4.416723 4.267550 5.070209 2.113604 20 C 2.973038 3.257275 2.623410 2.633872 2.389208 21 H 3.745227 3.857849 3.239999 2.866567 3.388747 22 C 2.620565 2.618151 2.973515 3.267235 1.394215 23 H 3.238812 2.852407 3.746691 3.867695 2.169981 11 12 13 14 15 11 C 0.000000 12 H 1.101613 0.000000 13 H 3.792580 4.872201 0.000000 14 C 1.484161 2.200067 3.499724 0.000000 15 H 2.149860 2.480135 4.166806 1.123244 0.000000 16 H 2.110648 2.587605 4.204752 1.125755 1.798842 17 C 2.512247 3.499003 2.201479 1.519266 2.178843 18 H 3.287086 4.160155 2.481035 2.179274 2.294954 19 H 3.253764 4.209461 2.591210 2.166782 2.896327 20 C 1.394468 2.172650 3.391200 2.488237 3.392630 21 H 2.170419 2.513673 4.303403 3.465965 4.307242 22 C 2.388423 3.390977 2.172656 2.881621 3.835179 23 H 3.388478 4.303978 2.513406 3.976901 4.930908 16 17 18 19 20 16 H 0.000000 17 C 2.167180 0.000000 18 H 2.904642 1.123253 0.000000 19 H 2.256692 1.125773 1.797836 0.000000 20 C 2.961537 2.883642 3.832022 3.462095 0.000000 21 H 3.801727 3.979004 4.927094 4.495630 1.098685 22 C 3.450022 2.489997 3.390707 2.972950 1.391376 23 H 4.481753 3.467629 4.305962 3.812996 2.166300 21 22 23 21 H 0.000000 22 C 2.166110 0.000000 23 H 2.504799 1.098883 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 8 0 -2.055722 0.002066 0.289698 2 6 0 -1.418712 1.140177 -0.243584 3 8 0 -1.883342 2.218555 0.087900 4 6 0 -1.420817 -1.138628 -0.239343 5 8 0 -1.892555 -2.215430 0.086962 6 6 0 -0.283180 0.704251 -1.097671 7 1 0 0.089238 1.343937 -1.901643 8 6 0 -0.285129 -0.708421 -1.097109 9 1 0 0.075201 -1.348621 -1.906245 10 6 0 1.363353 1.351424 0.135148 11 6 0 1.361995 -1.352553 0.138610 12 1 0 1.200110 -2.437450 0.036909 13 1 0 1.196847 2.434736 0.025335 14 6 0 0.961718 -0.758383 1.438408 15 1 0 -0.043647 -1.148631 1.752451 16 1 0 1.695839 -1.123088 2.210018 17 6 0 0.956520 0.760871 1.434919 18 1 0 -0.054392 1.146245 1.736980 19 1 0 1.679054 1.133539 2.213653 20 6 0 2.301191 -0.698024 -0.657658 21 1 0 2.894353 -1.255689 -1.395410 22 6 0 2.300570 0.693350 -0.660088 23 1 0 2.895286 1.249108 -1.398323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230480 0.8866979 0.6791529 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2921666977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502059837905E-01 A.U. after 15 cycles Convg = 0.2417D-08 -V/T = 0.9989 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 8 0.002277313 -0.000067487 -0.000573163 2 6 -0.000934104 0.000099955 0.001364418 3 8 0.000649430 -0.001275632 -0.000070054 4 6 -0.000501529 0.000128672 0.000188614 5 8 0.000462987 0.001304787 0.000489150 6 6 -0.002016847 -0.000926123 -0.000544851 7 1 0.001424303 0.000230374 -0.000844181 8 6 -0.001958786 0.000675328 0.000279916 9 1 0.000718142 -0.000105311 -0.000270964 10 6 0.002866205 -0.002369545 -0.002453847 11 6 0.002481015 0.002820936 -0.002834714 12 1 -0.000296143 0.000829824 -0.000206679 13 1 -0.000632040 -0.000975633 0.000157546 14 6 0.000498743 0.000677459 0.004097051 15 1 0.000753047 0.000001520 0.000221422 16 1 -0.000268800 0.000121282 0.000864109 17 6 0.000160401 -0.000878089 0.004048147 18 1 0.000747087 0.000018535 0.000439208 19 1 -0.000361082 -0.000181612 0.000615189 20 6 -0.001396872 0.002377653 -0.002777104 21 1 -0.001269322 0.000497083 0.000113683 22 6 -0.002267766 -0.002589178 -0.002403799 23 1 -0.001135384 -0.000414801 0.000100905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097051 RMS 0.001442950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005470828 RMS 0.000942127 Search for a saddle point. Step number 4 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07642 0.00350 0.00712 0.00849 0.01075 Eigenvalues --- 0.01279 0.01396 0.02035 0.02136 0.02319 Eigenvalues --- 0.02473 0.03055 0.03334 0.03675 0.03725 Eigenvalues --- 0.04059 0.04908 0.05088 0.05135 0.05360 Eigenvalues --- 0.06472 0.07064 0.07377 0.07536 0.08264 Eigenvalues --- 0.08703 0.08726 0.09063 0.09746 0.10398 Eigenvalues --- 0.11838 0.12883 0.12992 0.14799 0.15709 Eigenvalues --- 0.15750 0.20095 0.22260 0.25000 0.25001 Eigenvalues --- 0.27306 0.30190 0.31050 0.31058 0.31149 Eigenvalues --- 0.31153 0.31213 0.31829 0.33296 0.33463 Eigenvalues --- 0.33549 0.33810 0.33816 0.34263 0.34311 Eigenvalues --- 0.34314 0.37236 0.41103 0.43101 0.44670 Eigenvalues --- 0.47424 0.94843 0.94913 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R14 R17 1 -0.58675 -0.56820 0.16424 0.14947 0.14872 D20 D18 D57 D73 D50 1 0.12649 -0.12469 0.10986 -0.10680 -0.10511 RFO step: Lambda0=6.774164098D-05 Lambda=-4.44722259D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00724461 RMS(Int)= 0.00003737 Iteration 2 RMS(Cart)= 0.00003322 RMS(Int)= 0.00002011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66275 0.00115 0.00000 0.00182 0.00183 2.66458 R2 2.66188 0.00127 0.00000 0.00197 0.00196 2.66384 R3 2.30567 0.00135 0.00000 0.00109 0.00109 2.30676 R4 2.80860 0.00124 0.00000 0.00235 0.00237 2.81097 R5 2.30555 0.00146 0.00000 0.00114 0.00114 2.30669 R6 2.80968 0.00123 0.00000 0.00204 0.00202 2.81170 R7 2.06514 0.00000 0.00000 -0.00060 -0.00060 2.06454 R8 2.66957 0.00187 0.00000 -0.00308 -0.00308 2.66649 R9 4.07487 0.00078 0.00000 0.02628 0.02628 4.10115 R10 2.06525 -0.00010 0.00000 -0.00082 -0.00082 2.06443 R11 4.07714 -0.00014 0.00000 0.02427 0.02427 4.10141 R12 2.08157 0.00085 0.00000 0.00126 0.00126 2.08283 R13 2.80525 0.00518 0.00000 0.01012 0.01011 2.81537 R14 2.63469 0.00401 0.00000 0.00201 0.00202 2.63670 R15 2.08175 0.00079 0.00000 0.00116 0.00116 2.08291 R16 2.80466 0.00547 0.00000 0.01068 0.01068 2.81533 R17 2.63516 0.00388 0.00000 0.00207 0.00207 2.63724 R18 2.12262 0.00074 0.00000 0.00174 0.00174 2.12436 R19 2.12737 0.00081 0.00000 0.00164 0.00164 2.12901 R20 2.87100 0.00245 0.00000 0.00635 0.00634 2.87734 R21 2.12264 0.00078 0.00000 0.00187 0.00187 2.12451 R22 2.12740 0.00072 0.00000 0.00145 0.00145 2.12885 R23 2.07621 0.00086 0.00000 0.00186 0.00186 2.07807 R24 2.62932 0.00398 0.00000 0.00873 0.00874 2.63806 R25 2.07659 0.00075 0.00000 0.00168 0.00168 2.07827 A1 1.88407 0.00002 0.00000 -0.00058 -0.00067 1.88340 A2 2.02517 0.00015 0.00000 0.00045 0.00037 2.02555 A3 1.90285 0.00013 0.00000 0.00053 0.00041 1.90325 A4 2.35507 -0.00027 0.00000 -0.00066 -0.00073 2.35434 A5 2.02639 -0.00002 0.00000 0.00005 0.00008 2.02647 A6 1.90355 0.00009 0.00000 0.00005 -0.00005 1.90350 A7 2.35324 -0.00007 0.00000 -0.00008 -0.00005 2.35319 A8 2.10767 -0.00013 0.00000 -0.00217 -0.00216 2.10551 A9 1.86714 -0.00012 0.00000 0.00028 0.00026 1.86740 A10 1.73840 -0.00007 0.00000 -0.00211 -0.00210 1.73630 A11 2.19705 -0.00005 0.00000 -0.00022 -0.00022 2.19683 A12 1.55550 0.00034 0.00000 0.00594 0.00593 1.56144 A13 1.87649 0.00030 0.00000 -0.00047 -0.00048 1.87601 A14 1.86568 -0.00010 0.00000 0.00119 0.00116 1.86684 A15 2.10537 -0.00012 0.00000 -0.00147 -0.00146 2.10391 A16 1.73790 -0.00009 0.00000 -0.00183 -0.00181 1.73609 A17 2.19573 -0.00002 0.00000 0.00093 0.00094 2.19667 A18 1.87310 0.00073 0.00000 0.00080 0.00080 1.87391 A19 1.56824 -0.00015 0.00000 -0.00054 -0.00055 1.56769 A20 1.69385 0.00062 0.00000 0.00367 0.00367 1.69752 A21 1.74358 -0.00018 0.00000 -0.00118 -0.00118 1.74240 A22 1.61635 0.00006 0.00000 0.00072 0.00072 1.61706 A23 2.02317 -0.00015 0.00000 0.00080 0.00079 2.02396 A24 2.10476 -0.00034 0.00000 -0.00223 -0.00223 2.10253 A25 2.08963 0.00030 0.00000 0.00017 0.00017 2.08980 A26 1.70011 0.00038 0.00000 -0.00081 -0.00080 1.69931 A27 1.74790 -0.00020 0.00000 -0.00354 -0.00353 1.74437 A28 1.61781 0.00010 0.00000 -0.00018 -0.00018 1.61763 A29 2.02137 -0.00003 0.00000 0.00207 0.00206 2.02343 A30 2.10425 -0.00033 0.00000 -0.00181 -0.00181 2.10244 A31 2.08728 0.00024 0.00000 0.00147 0.00147 2.08875 A32 1.92534 0.00018 0.00000 -0.00067 -0.00068 1.92466 A33 1.86994 0.00028 0.00000 0.00277 0.00277 1.87271 A34 1.98149 -0.00014 0.00000 -0.00031 -0.00031 1.98118 A35 1.85406 -0.00006 0.00000 0.00082 0.00082 1.85488 A36 1.92304 -0.00030 0.00000 -0.00256 -0.00257 1.92047 A37 1.90474 0.00007 0.00000 0.00021 0.00021 1.90495 A38 1.98110 -0.00012 0.00000 -0.00017 -0.00018 1.98092 A39 1.92369 0.00023 0.00000 0.00050 0.00050 1.92419 A40 1.87347 0.00017 0.00000 0.00113 0.00113 1.87461 A41 1.92362 -0.00037 0.00000 -0.00289 -0.00289 1.92073 A42 1.90418 0.00016 0.00000 0.00080 0.00080 1.90498 A43 1.85254 -0.00006 0.00000 0.00083 0.00083 1.85337 A44 2.10460 0.00028 0.00000 0.00077 0.00072 2.10531 A45 2.06017 -0.00030 0.00000 0.00110 0.00108 2.06125 A46 2.10208 0.00007 0.00000 0.00110 0.00104 2.10312 A47 2.06157 -0.00041 0.00000 0.00007 0.00007 2.06163 A48 2.10398 0.00034 0.00000 0.00093 0.00090 2.10487 A49 2.10212 0.00008 0.00000 0.00110 0.00107 2.10319 D1 3.10279 -0.00018 0.00000 0.00376 0.00374 3.10653 D2 -0.05129 0.00045 0.00000 0.02514 0.02514 -0.02615 D3 -3.09333 0.00000 0.00000 -0.01811 -0.01810 -3.11143 D4 0.04986 -0.00039 0.00000 -0.02513 -0.02512 0.02474 D5 2.71200 -0.00093 0.00000 -0.01945 -0.01946 2.69254 D6 0.03303 -0.00034 0.00000 -0.01545 -0.01547 0.01757 D7 -1.91764 -0.00060 0.00000 -0.01419 -0.01419 -1.93183 D8 -0.44544 -0.00012 0.00000 0.00769 0.00769 -0.43775 D9 -3.12441 0.00047 0.00000 0.01170 0.01169 -3.11273 D10 1.20810 0.00021 0.00000 0.01296 0.01296 1.22106 D11 -0.02914 0.00018 0.00000 0.01539 0.01540 -0.01374 D12 -2.69817 0.00064 0.00000 0.01381 0.01382 -2.68435 D13 1.91721 0.00090 0.00000 0.01590 0.01591 1.93311 D14 3.11447 -0.00032 0.00000 0.00650 0.00651 3.12098 D15 0.44544 0.00014 0.00000 0.00492 0.00493 0.45037 D16 -1.22237 0.00041 0.00000 0.00702 0.00702 -1.21535 D17 -0.00231 0.00010 0.00000 0.00005 0.00005 -0.00227 D18 2.63527 -0.00043 0.00000 0.00090 0.00090 2.63617 D19 -1.85359 -0.00006 0.00000 0.00128 0.00128 -1.85230 D20 -2.65084 0.00075 0.00000 0.00497 0.00497 -2.64587 D21 -0.01326 0.00022 0.00000 0.00582 0.00582 -0.00743 D22 1.78108 0.00060 0.00000 0.00620 0.00620 1.78728 D23 1.85151 0.00009 0.00000 -0.00241 -0.00240 1.84911 D24 -1.79409 -0.00044 0.00000 -0.00155 -0.00155 -1.79564 D25 0.00024 -0.00007 0.00000 -0.00117 -0.00117 -0.00093 D26 -1.18619 -0.00004 0.00000 -0.00209 -0.00209 -1.18829 D27 0.87240 -0.00008 0.00000 -0.00057 -0.00058 0.87181 D28 2.98052 0.00021 0.00000 -0.00041 -0.00043 2.98009 D29 0.92700 -0.00011 0.00000 -0.00335 -0.00335 0.92365 D30 2.98559 -0.00015 0.00000 -0.00184 -0.00184 2.98375 D31 -1.18947 0.00014 0.00000 -0.00168 -0.00169 -1.19116 D32 -3.12951 0.00003 0.00000 -0.00140 -0.00139 -3.13090 D33 -1.07092 -0.00001 0.00000 0.00012 0.00012 -1.07080 D34 1.03720 0.00028 0.00000 0.00028 0.00028 1.03748 D35 1.18783 0.00001 0.00000 0.00299 0.00301 1.19084 D36 -0.87158 -0.00001 0.00000 0.00190 0.00193 -0.86966 D37 -2.97832 -0.00025 0.00000 0.00100 0.00102 -2.97730 D38 3.12833 0.00009 0.00000 0.00380 0.00379 3.13212 D39 1.06892 0.00006 0.00000 0.00271 0.00271 1.07162 D40 -1.03782 -0.00018 0.00000 0.00181 0.00180 -1.03602 D41 -0.92542 0.00018 0.00000 0.00477 0.00477 -0.92065 D42 -2.98484 0.00015 0.00000 0.00369 0.00369 -2.98114 D43 1.19161 -0.00009 0.00000 0.00279 0.00279 1.19440 D44 1.15512 -0.00051 0.00000 -0.00159 -0.00159 1.15353 D45 -1.01222 -0.00011 0.00000 0.00196 0.00196 -1.01026 D46 -3.02243 -0.00026 0.00000 0.00009 0.00009 -3.02235 D47 2.95117 0.00007 0.00000 0.00222 0.00222 2.95339 D48 0.78383 0.00046 0.00000 0.00576 0.00577 0.78960 D49 -1.22638 0.00031 0.00000 0.00389 0.00389 -1.22249 D50 -0.56916 -0.00055 0.00000 -0.00176 -0.00177 -0.57092 D51 -2.73649 -0.00015 0.00000 0.00178 0.00178 -2.73471 D52 1.53647 -0.00030 0.00000 -0.00009 -0.00009 1.53638 D53 -1.19879 0.00065 0.00000 0.00226 0.00225 -1.19654 D54 1.75528 0.00077 0.00000 0.01494 0.01494 1.77022 D55 -2.94011 -0.00006 0.00000 -0.00214 -0.00214 -2.94225 D56 0.01396 0.00006 0.00000 0.01054 0.01055 0.02451 D57 0.59813 0.00053 0.00000 0.00134 0.00133 0.59947 D58 -2.73098 0.00065 0.00000 0.01402 0.01402 -2.71696 D59 1.02320 0.00001 0.00000 -0.00817 -0.00817 1.01503 D60 3.03411 0.00018 0.00000 -0.00601 -0.00601 3.02810 D61 -1.14495 0.00037 0.00000 -0.00403 -0.00402 -1.14897 D62 -0.78185 -0.00031 0.00000 -0.00595 -0.00595 -0.78780 D63 1.22906 -0.00014 0.00000 -0.00379 -0.00378 1.22527 D64 -2.95000 0.00005 0.00000 -0.00181 -0.00180 -2.95180 D65 2.75119 0.00007 0.00000 -0.01012 -0.01012 2.74107 D66 -1.52108 0.00025 0.00000 -0.00795 -0.00796 -1.52904 D67 0.58305 0.00044 0.00000 -0.00598 -0.00597 0.57707 D68 -1.75226 -0.00073 0.00000 -0.01619 -0.01619 -1.76845 D69 1.19694 -0.00045 0.00000 0.00125 0.00125 1.19820 D70 -0.00280 -0.00028 0.00000 -0.01752 -0.01752 -0.02032 D71 2.94641 0.00000 0.00000 -0.00008 -0.00008 2.94633 D72 2.72850 -0.00060 0.00000 -0.01223 -0.01224 2.71627 D73 -0.60547 -0.00032 0.00000 0.00521 0.00521 -0.60027 D74 -0.00804 0.00003 0.00000 0.00389 0.00389 -0.00416 D75 2.15934 -0.00004 0.00000 0.00218 0.00218 2.16151 D76 -2.09627 -0.00023 0.00000 0.00201 0.00201 -2.09426 D77 -2.17744 0.00013 0.00000 0.00700 0.00700 -2.17043 D78 -0.01006 0.00007 0.00000 0.00529 0.00529 -0.00476 D79 2.01753 -0.00012 0.00000 0.00512 0.00512 2.02265 D80 2.07634 0.00034 0.00000 0.00734 0.00734 2.08368 D81 -2.03947 0.00027 0.00000 0.00563 0.00563 -2.03384 D82 -0.01188 0.00008 0.00000 0.00546 0.00546 -0.00642 D83 0.00213 -0.00009 0.00000 -0.00293 -0.00293 -0.00080 D84 -2.95215 -0.00024 0.00000 -0.01558 -0.01559 -2.96774 D85 2.95162 0.00021 0.00000 0.01444 0.01445 2.96608 D86 -0.00265 0.00006 0.00000 0.00179 0.00179 -0.00086 Item Value Threshold Converged? Maximum Force 0.005471 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.030585 0.001800 NO RMS Displacement 0.007241 0.001200 NO Predicted change in Energy=-1.900551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.061446 -0.002182 0.286843 2 6 0 1.414748 -1.141324 -0.235022 3 8 0 1.882627 -2.220359 0.091840 4 6 0 1.416195 1.138554 -0.232262 5 8 0 1.881213 2.216916 0.100718 6 6 0 0.284517 -0.705181 -1.098166 7 1 0 -0.077996 -1.344920 -1.906182 8 6 0 0.286324 0.705861 -1.098273 9 1 0 -0.068558 1.346217 -1.909106 10 6 0 -1.378731 -1.355115 0.135166 11 6 0 -1.377615 1.355923 0.134303 12 1 0 -1.216191 2.441133 0.028617 13 1 0 -1.216006 -2.439946 0.028053 14 6 0 -0.977591 0.761878 1.440683 15 1 0 0.031050 1.148558 1.751912 16 1 0 -1.709335 1.130014 2.214184 17 6 0 -0.975142 -0.760742 1.440319 18 1 0 0.036186 -1.144616 1.746548 19 1 0 -1.700653 -1.131600 2.218260 20 6 0 -2.312728 0.698477 -0.666280 21 1 0 -2.913789 1.256384 -1.398901 22 6 0 -2.313438 -0.697525 -0.665280 23 1 0 -2.915729 -1.255985 -1.396626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410037 0.000000 3 O 2.233900 1.220682 0.000000 4 C 1.409644 2.279880 3.406596 0.000000 5 O 2.234171 3.407064 4.437284 1.220648 0.000000 6 C 2.360071 1.487501 2.503164 2.330202 3.539126 7 H 3.345073 2.250002 2.933006 3.346977 4.533522 8 C 2.360282 2.330372 3.539394 1.487887 2.502906 9 H 3.343245 3.345238 4.531156 2.249316 2.932425 10 C 3.699764 2.826000 3.374460 3.763641 4.836096 11 C 3.700656 3.764297 4.839500 2.826126 3.370815 12 H 4.096263 4.452566 5.597872 2.948597 3.106346 13 H 4.092842 2.945589 3.107058 4.449933 5.593246 14 C 3.339293 3.486180 4.346718 2.944629 3.476407 15 H 2.755565 3.332579 4.187335 2.419850 2.700173 16 H 4.383525 4.573563 5.350843 3.969144 4.305825 17 C 3.335683 2.943329 3.480764 3.481858 4.338172 18 H 2.745464 2.413931 2.702706 3.321592 4.172862 19 H 4.377139 3.965402 4.306616 4.568741 5.341002 20 C 4.531309 4.179106 5.166754 3.779802 4.525824 21 H 5.401730 5.083292 6.108654 4.485944 5.115030 22 C 4.530966 3.779081 4.527605 4.179575 5.164864 23 H 5.401700 4.485031 5.115639 5.084793 6.108497 6 7 8 9 10 6 C 0.000000 7 H 1.092506 0.000000 8 C 1.411043 2.234087 0.000000 9 H 2.233948 2.691155 1.092450 0.000000 10 C 2.170235 2.420562 2.922567 3.632189 0.000000 11 C 2.920584 3.625898 2.170372 2.426776 2.711038 12 H 3.663477 4.401492 2.557069 2.504131 3.801220 13 H 2.555259 2.497081 3.663564 4.405026 1.102185 14 C 3.192324 4.055782 2.836708 3.519784 2.519314 15 H 3.409332 4.428428 2.895635 3.667703 3.296927 16 H 4.279609 5.075823 3.890363 4.443018 3.256912 17 C 2.834384 3.513574 3.191655 4.059534 1.489828 18 H 2.889146 3.659999 3.402916 4.424819 2.154727 19 H 3.888626 4.437290 4.280622 5.083155 2.119640 20 C 2.983700 3.272133 2.634718 2.645843 2.394140 21 H 3.763954 3.881474 3.261008 2.892010 3.395540 22 C 2.633785 2.637453 2.985923 3.280773 1.395283 23 H 3.260987 2.884491 3.767093 3.891076 2.172229 11 12 13 14 15 11 C 0.000000 12 H 1.102229 0.000000 13 H 3.800793 4.881079 0.000000 14 C 1.489811 2.206979 3.507711 0.000000 15 H 2.154994 2.489198 4.171833 1.124163 0.000000 16 H 2.118249 2.595944 4.215110 1.126622 1.800827 17 C 2.519510 3.507564 2.207314 1.522621 2.180581 18 H 3.294064 4.168613 2.489796 2.180829 2.293186 19 H 3.261135 4.218253 2.596855 2.170876 2.900929 20 C 1.395566 2.173045 3.396262 2.495175 3.397576 21 H 2.172661 2.514613 4.310629 3.472267 4.314085 22 C 2.394106 3.396560 2.172809 2.889537 3.840243 23 H 3.395821 4.311430 2.514067 3.984780 4.937471 16 17 18 19 20 16 H 0.000000 17 C 2.170913 0.000000 18 H 2.905076 1.124242 0.000000 19 H 2.261634 1.126541 1.799803 0.000000 20 C 2.974454 2.890712 3.838766 3.470503 0.000000 21 H 3.810652 3.986016 4.935687 4.500892 1.099668 22 C 3.463546 2.495712 3.396695 2.979720 1.396003 23 H 4.492920 3.472665 4.313438 3.815663 2.171851 21 22 23 21 H 0.000000 22 C 2.171723 0.000000 23 H 2.512371 1.099772 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 8 0 -2.069750 -0.002421 0.282905 2 6 0 -1.424481 1.138857 -0.236051 3 8 0 -1.894666 2.216436 0.092302 4 6 0 -1.421858 -1.141020 -0.237599 5 8 0 -1.885337 -2.220838 0.092799 6 6 0 -0.292468 0.706365 -1.098696 7 1 0 0.069844 1.348276 -1.905078 8 6 0 -0.291753 -0.704675 -1.101470 9 1 0 0.065216 -1.342863 -1.913096 10 6 0 1.368179 1.356931 0.137805 11 6 0 1.371906 -1.354097 0.131819 12 1 0 1.212544 -2.439392 0.023895 13 1 0 1.203641 2.441671 0.032551 14 6 0 0.969300 -0.763239 1.438850 15 1 0 -0.039011 -1.152305 1.748170 16 1 0 1.700798 -1.131531 2.212509 17 6 0 0.964131 0.759372 1.441360 18 1 0 -0.048236 1.140862 1.747131 19 1 0 1.688071 1.130052 2.220847 20 6 0 2.306776 -0.693472 -0.666427 21 1 0 2.909686 -1.248919 -1.399398 22 6 0 2.304991 0.702525 -0.662789 23 1 0 2.907135 1.263440 -1.392375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194186 0.8809696 0.6756887 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5614418916 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503980496143E-01 A.U. after 14 cycles Convg = 0.3574D-08 -V/T = 0.9989 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 8 -0.000023193 -0.000065002 -0.000238676 2 6 0.000739189 -0.000129855 -0.000195629 3 8 -0.000415893 0.000228905 0.000194043 4 6 0.000280942 0.000201118 -0.000093768 5 8 -0.000178728 -0.000179895 0.000144755 6 6 -0.000475250 0.000865068 0.000050021 7 1 0.000385943 -0.000113658 -0.000101753 8 6 -0.000306892 -0.000996569 0.000338837 9 1 -0.000003855 0.000163834 0.000086792 10 6 -0.000156556 0.000629154 -0.000342842 11 6 -0.000358748 -0.000602573 -0.000666024 12 1 -0.000105659 -0.000016703 0.000130790 13 1 -0.000224938 -0.000054021 0.000254291 14 6 -0.000201572 -0.000122900 0.000044465 15 1 -0.000084884 -0.000083914 -0.000116690 16 1 0.000183387 -0.000114882 -0.000187112 17 6 -0.000174743 0.000070610 0.000093536 18 1 -0.000079875 0.000121477 -0.000097684 19 1 0.000049607 0.000100606 -0.000286803 20 6 0.000879981 0.001060212 0.000367593 21 1 -0.000185677 -0.000194727 0.000194202 22 6 0.000607308 -0.001012833 0.000233514 23 1 -0.000149894 0.000246548 0.000194141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060212 RMS 0.000365072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001022787 RMS 0.000159093 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08327 0.00476 0.00705 0.00828 0.01112 Eigenvalues --- 0.01276 0.01446 0.01953 0.02132 0.02342 Eigenvalues --- 0.02472 0.03058 0.03178 0.03666 0.03725 Eigenvalues --- 0.04042 0.04892 0.05049 0.05134 0.05354 Eigenvalues --- 0.06469 0.07061 0.07289 0.07534 0.08259 Eigenvalues --- 0.08701 0.08711 0.09032 0.09747 0.10421 Eigenvalues --- 0.11832 0.12874 0.12996 0.14833 0.15710 Eigenvalues --- 0.15745 0.20100 0.22261 0.24998 0.25001 Eigenvalues --- 0.27486 0.30202 0.31050 0.31083 0.31149 Eigenvalues --- 0.31149 0.31259 0.31834 0.33356 0.33463 Eigenvalues --- 0.33584 0.33809 0.33817 0.34311 0.34313 Eigenvalues --- 0.34506 0.37261 0.41151 0.43106 0.46224 Eigenvalues --- 0.47468 0.94843 0.94966 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 -0.58182 -0.55364 0.17076 0.15930 0.15804 D18 D20 D57 D73 D67 1 -0.12872 0.12518 0.11052 -0.10879 0.10718 RFO step: Lambda0=1.696986018D-06 Lambda=-3.91149404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404385 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 -0.00023 0.00000 -0.00057 -0.00057 2.66401 R2 2.66384 -0.00011 0.00000 -0.00068 -0.00068 2.66317 R3 2.30676 -0.00031 0.00000 -0.00042 -0.00042 2.30633 R4 2.81097 0.00014 0.00000 -0.00028 -0.00029 2.81068 R5 2.30669 -0.00019 0.00000 -0.00032 -0.00032 2.30637 R6 2.81170 0.00012 0.00000 0.00051 0.00051 2.81221 R7 2.06454 0.00001 0.00000 -0.00008 -0.00008 2.06445 R8 2.66649 -0.00059 0.00000 0.00008 0.00008 2.66656 R9 4.10115 0.00015 0.00000 0.00508 0.00507 4.10622 R10 2.06443 0.00003 0.00000 0.00051 0.00051 2.06494 R11 4.10141 -0.00020 0.00000 -0.01325 -0.01325 4.08816 R12 2.08283 0.00000 0.00000 -0.00035 -0.00035 2.08248 R13 2.81537 -0.00040 0.00000 -0.00255 -0.00256 2.81281 R14 2.63670 -0.00078 0.00000 -0.00145 -0.00145 2.63525 R15 2.08291 -0.00004 0.00000 -0.00024 -0.00024 2.08267 R16 2.81533 -0.00032 0.00000 -0.00181 -0.00181 2.81352 R17 2.63724 -0.00102 0.00000 -0.00135 -0.00135 2.63589 R18 2.12436 -0.00014 0.00000 -0.00065 -0.00065 2.12371 R19 2.12901 -0.00029 0.00000 -0.00156 -0.00156 2.12744 R20 2.87734 -0.00050 0.00000 -0.00262 -0.00262 2.87472 R21 2.12451 -0.00014 0.00000 -0.00062 -0.00062 2.12389 R22 2.12885 -0.00026 0.00000 -0.00140 -0.00140 2.12745 R23 2.07807 -0.00013 0.00000 -0.00060 -0.00060 2.07748 R24 2.63806 0.00032 0.00000 -0.00172 -0.00172 2.63634 R25 2.07827 -0.00017 0.00000 -0.00074 -0.00074 2.07753 A1 1.88340 -0.00006 0.00000 0.00032 0.00026 1.88366 A2 2.02555 0.00008 0.00000 -0.00001 0.00001 2.02556 A3 1.90325 0.00001 0.00000 0.00031 0.00027 1.90352 A4 2.35434 -0.00009 0.00000 -0.00030 -0.00028 2.35406 A5 2.02647 -0.00005 0.00000 -0.00026 -0.00024 2.02623 A6 1.90350 0.00000 0.00000 0.00010 0.00007 1.90358 A7 2.35319 0.00004 0.00000 0.00014 0.00015 2.35335 A8 2.10551 -0.00015 0.00000 -0.00155 -0.00154 2.10397 A9 1.86740 0.00004 0.00000 0.00001 -0.00001 1.86739 A10 1.73630 0.00002 0.00000 0.00108 0.00109 1.73739 A11 2.19683 0.00009 0.00000 0.00047 0.00048 2.19732 A12 1.56144 0.00011 0.00000 0.00280 0.00280 1.56424 A13 1.87601 -0.00012 0.00000 -0.00206 -0.00206 1.87395 A14 1.86684 0.00001 0.00000 -0.00024 -0.00026 1.86658 A15 2.10391 -0.00008 0.00000 -0.00122 -0.00121 2.10270 A16 1.73609 -0.00001 0.00000 0.00112 0.00113 1.73721 A17 2.19667 0.00008 0.00000 -0.00093 -0.00093 2.19574 A18 1.87391 0.00012 0.00000 0.00200 0.00200 1.87591 A19 1.56769 -0.00012 0.00000 0.00148 0.00148 1.56917 A20 1.69752 0.00013 0.00000 0.00216 0.00216 1.69968 A21 1.74240 -0.00004 0.00000 -0.00140 -0.00140 1.74099 A22 1.61706 0.00007 0.00000 -0.00060 -0.00060 1.61646 A23 2.02396 -0.00006 0.00000 0.00037 0.00037 2.02433 A24 2.10253 0.00005 0.00000 0.00011 0.00011 2.10263 A25 2.08980 -0.00005 0.00000 -0.00054 -0.00054 2.08927 A26 1.69931 0.00007 0.00000 0.00077 0.00077 1.70008 A27 1.74437 -0.00007 0.00000 0.00075 0.00075 1.74512 A28 1.61763 0.00010 0.00000 0.00209 0.00209 1.61972 A29 2.02343 -0.00003 0.00000 -0.00004 -0.00005 2.02338 A30 2.10244 0.00002 0.00000 -0.00051 -0.00051 2.10192 A31 2.08875 -0.00002 0.00000 -0.00088 -0.00088 2.08787 A32 1.92466 -0.00001 0.00000 0.00023 0.00023 1.92489 A33 1.87271 -0.00001 0.00000 0.00051 0.00051 1.87322 A34 1.98118 0.00003 0.00000 0.00027 0.00027 1.98145 A35 1.85488 0.00003 0.00000 -0.00028 -0.00028 1.85461 A36 1.92047 -0.00001 0.00000 -0.00097 -0.00097 1.91950 A37 1.90495 -0.00003 0.00000 0.00025 0.00025 1.90520 A38 1.98092 0.00004 0.00000 0.00042 0.00042 1.98135 A39 1.92419 -0.00001 0.00000 0.00069 0.00069 1.92489 A40 1.87461 -0.00006 0.00000 -0.00136 -0.00136 1.87325 A41 1.92073 -0.00003 0.00000 -0.00062 -0.00062 1.92011 A42 1.90498 -0.00001 0.00000 -0.00010 -0.00010 1.90488 A43 1.85337 0.00007 0.00000 0.00099 0.00099 1.85436 A44 2.10531 0.00019 0.00000 0.00050 0.00049 2.10580 A45 2.06125 0.00001 0.00000 0.00009 0.00009 2.06134 A46 2.10312 -0.00019 0.00000 0.00051 0.00050 2.10362 A47 2.06163 -0.00005 0.00000 0.00010 0.00010 2.06173 A48 2.10487 0.00025 0.00000 0.00093 0.00091 2.10579 A49 2.10319 -0.00019 0.00000 0.00023 0.00021 2.10340 D1 3.10653 0.00018 0.00000 0.01801 0.01801 3.12454 D2 -0.02615 0.00004 0.00000 0.01769 0.01769 -0.00847 D3 -3.11143 -0.00008 0.00000 -0.01410 -0.01411 -3.12553 D4 0.02474 -0.00003 0.00000 -0.01584 -0.01584 0.00890 D5 2.69254 -0.00003 0.00000 -0.01463 -0.01463 2.67791 D6 0.01757 -0.00004 0.00000 -0.01281 -0.01281 0.00476 D7 -1.93183 0.00008 0.00000 -0.01100 -0.01100 -1.94283 D8 -0.43775 -0.00021 0.00000 -0.01504 -0.01504 -0.45280 D9 -3.11273 -0.00021 0.00000 -0.01322 -0.01322 -3.12595 D10 1.22106 -0.00010 0.00000 -0.01141 -0.01141 1.20965 D11 -0.01374 0.00001 0.00000 0.00782 0.00782 -0.00592 D12 -2.68435 -0.00003 0.00000 0.01252 0.01252 -2.67183 D13 1.93311 0.00014 0.00000 0.01036 0.01036 1.94347 D14 3.12098 0.00007 0.00000 0.00562 0.00562 3.12660 D15 0.45037 0.00003 0.00000 0.01032 0.01032 0.46069 D16 -1.21535 0.00020 0.00000 0.00816 0.00816 -1.20719 D17 -0.00227 0.00002 0.00000 0.00296 0.00295 0.00069 D18 2.63617 0.00000 0.00000 -0.00215 -0.00215 2.63402 D19 -1.85230 -0.00002 0.00000 0.00099 0.00098 -1.85132 D20 -2.64587 0.00010 0.00000 0.00560 0.00561 -2.64026 D21 -0.00743 0.00008 0.00000 0.00050 0.00050 -0.00693 D22 1.78728 0.00006 0.00000 0.00364 0.00364 1.79091 D23 1.84911 0.00001 0.00000 0.00333 0.00334 1.85244 D24 -1.79564 -0.00001 0.00000 -0.00177 -0.00177 -1.79741 D25 -0.00093 -0.00003 0.00000 0.00137 0.00136 0.00043 D26 -1.18829 0.00008 0.00000 -0.00140 -0.00141 -1.18970 D27 0.87181 0.00005 0.00000 -0.00077 -0.00079 0.87103 D28 2.98009 0.00001 0.00000 -0.00168 -0.00169 2.97840 D29 0.92365 -0.00005 0.00000 -0.00235 -0.00234 0.92130 D30 2.98375 -0.00008 0.00000 -0.00172 -0.00172 2.98203 D31 -1.19116 -0.00013 0.00000 -0.00263 -0.00263 -1.19379 D32 -3.13090 0.00007 0.00000 -0.00122 -0.00121 -3.13211 D33 -1.07080 0.00003 0.00000 -0.00059 -0.00059 -1.07139 D34 1.03748 -0.00001 0.00000 -0.00150 -0.00150 1.03598 D35 1.19084 -0.00007 0.00000 -0.00147 -0.00146 1.18938 D36 -0.86966 -0.00004 0.00000 -0.00181 -0.00180 -0.87146 D37 -2.97730 -0.00003 0.00000 -0.00151 -0.00150 -2.97880 D38 3.13212 -0.00003 0.00000 -0.00068 -0.00069 3.13143 D39 1.07162 0.00001 0.00000 -0.00102 -0.00103 1.07060 D40 -1.03602 0.00002 0.00000 -0.00072 -0.00073 -1.03674 D41 -0.92065 0.00004 0.00000 -0.00062 -0.00062 -0.92127 D42 -2.98114 0.00007 0.00000 -0.00096 -0.00096 -2.98210 D43 1.19440 0.00008 0.00000 -0.00066 -0.00066 1.19374 D44 1.15353 0.00001 0.00000 -0.00274 -0.00274 1.15079 D45 -1.01026 0.00002 0.00000 -0.00278 -0.00278 -1.01303 D46 -3.02235 -0.00003 0.00000 -0.00355 -0.00355 -3.02590 D47 2.95339 0.00011 0.00000 -0.00091 -0.00091 2.95248 D48 0.78960 0.00013 0.00000 -0.00094 -0.00094 0.78866 D49 -1.22249 0.00008 0.00000 -0.00172 -0.00172 -1.22421 D50 -0.57092 -0.00003 0.00000 -0.00104 -0.00104 -0.57197 D51 -2.73471 -0.00002 0.00000 -0.00108 -0.00108 -2.73579 D52 1.53638 -0.00007 0.00000 -0.00186 -0.00186 1.53453 D53 -1.19654 0.00005 0.00000 0.00130 0.00130 -1.19524 D54 1.77022 0.00015 0.00000 0.00937 0.00937 1.77959 D55 -2.94225 -0.00015 0.00000 -0.00088 -0.00088 -2.94313 D56 0.02451 -0.00005 0.00000 0.00719 0.00719 0.03170 D57 0.59947 0.00003 0.00000 -0.00079 -0.00079 0.59868 D58 -2.71696 0.00013 0.00000 0.00728 0.00728 -2.70968 D59 1.01503 -0.00004 0.00000 -0.00382 -0.00382 1.01121 D60 3.02810 -0.00001 0.00000 -0.00374 -0.00374 3.02436 D61 -1.14897 -0.00003 0.00000 -0.00291 -0.00291 -1.15189 D62 -0.78780 -0.00006 0.00000 -0.00510 -0.00510 -0.79290 D63 1.22527 -0.00003 0.00000 -0.00502 -0.00503 1.22025 D64 -2.95180 -0.00006 0.00000 -0.00419 -0.00419 -2.95599 D65 2.74107 0.00003 0.00000 -0.00113 -0.00113 2.73994 D66 -1.52904 0.00006 0.00000 -0.00106 -0.00106 -1.53010 D67 0.57707 0.00003 0.00000 -0.00023 -0.00023 0.57684 D68 -1.76845 -0.00016 0.00000 -0.00670 -0.00670 -1.77515 D69 1.19820 -0.00004 0.00000 0.00044 0.00044 1.19864 D70 -0.02032 -0.00002 0.00000 -0.00461 -0.00461 -0.02493 D71 2.94633 0.00010 0.00000 0.00253 0.00253 2.94886 D72 2.71627 -0.00013 0.00000 -0.00866 -0.00866 2.70761 D73 -0.60027 -0.00001 0.00000 -0.00152 -0.00152 -0.60179 D74 -0.00416 0.00002 0.00000 0.00133 0.00133 -0.00283 D75 2.16151 0.00001 0.00000 0.00208 0.00208 2.16359 D76 -2.09426 0.00007 0.00000 0.00286 0.00286 -2.09140 D77 -2.17043 0.00002 0.00000 0.00159 0.00159 -2.16885 D78 -0.00476 0.00001 0.00000 0.00233 0.00233 -0.00243 D79 2.02265 0.00007 0.00000 0.00311 0.00311 2.02576 D80 2.08368 0.00000 0.00000 0.00233 0.00233 2.08600 D81 -2.03384 -0.00001 0.00000 0.00307 0.00307 -2.03077 D82 -0.00642 0.00006 0.00000 0.00385 0.00385 -0.00257 D83 -0.00080 -0.00001 0.00000 0.00208 0.00208 0.00128 D84 -2.96774 -0.00016 0.00000 -0.00605 -0.00605 -2.97379 D85 2.96608 0.00015 0.00000 0.00921 0.00921 2.97529 D86 -0.00086 0.00000 0.00000 0.00108 0.00108 0.00022 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.019914 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy=-1.876889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.070506 0.000920 0.276305 2 6 0 1.416385 -1.138881 -0.233925 3 8 0 1.879064 -2.217412 0.101063 4 6 0 1.415643 1.140684 -0.231809 5 8 0 1.876198 2.219435 0.105458 6 6 0 0.286127 -0.704450 -1.097635 7 1 0 -0.071863 -1.344558 -1.907313 8 6 0 0.284745 0.706632 -1.096267 9 1 0 -0.069366 1.346371 -1.908285 10 6 0 -1.380464 -1.355969 0.135076 11 6 0 -1.374233 1.353687 0.132240 12 1 0 -1.213766 2.439002 0.027512 13 1 0 -1.219638 -2.440969 0.028722 14 6 0 -0.975745 0.759631 1.437992 15 1 0 0.034089 1.142806 1.748455 16 1 0 -1.704990 1.130237 2.211469 17 6 0 -0.977220 -0.761602 1.438794 18 1 0 0.032482 -1.147085 1.747162 19 1 0 -1.705276 -1.129638 2.214623 20 6 0 -2.310683 0.697624 -0.666670 21 1 0 -2.916837 1.256596 -1.393790 22 6 0 -2.313148 -0.697467 -0.665641 23 1 0 -2.921205 -1.255174 -1.392186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409736 0.000000 3 O 2.233463 1.220458 0.000000 4 C 1.409287 2.279566 3.406226 0.000000 5 O 2.233552 3.406596 4.436850 1.220477 0.000000 6 C 2.359929 1.487349 2.502674 2.330232 3.539048 7 H 3.341892 2.248869 2.932843 3.346104 4.533016 8 C 2.360280 2.330270 3.539136 1.488159 2.503086 9 H 3.340916 3.344759 4.531491 2.249028 2.933022 10 C 3.710833 2.829426 3.371611 3.766443 4.836346 11 C 3.703641 3.759590 4.830907 2.821579 3.363858 12 H 4.097875 4.448290 5.590456 2.943920 3.098735 13 H 4.104773 2.951784 3.107597 4.454304 5.595485 14 C 3.347357 3.481657 4.335907 2.941458 3.469907 15 H 2.760094 3.323653 4.172397 2.414568 2.692942 16 H 4.390283 4.568570 5.339102 3.963341 4.294944 17 C 3.349844 2.944431 3.473797 3.483590 4.336631 18 H 2.763128 2.416601 2.695386 3.326161 4.174678 19 H 4.392239 3.967397 4.300916 4.569412 5.337773 20 C 4.535351 4.177445 5.161475 3.777686 4.521290 21 H 5.407358 5.085312 6.107698 4.487094 5.113510 22 C 4.537778 3.780296 4.524678 4.179819 5.162706 23 H 5.410990 4.491077 5.118425 5.088699 6.109903 6 7 8 9 10 6 C 0.000000 7 H 1.092462 0.000000 8 C 1.411083 2.234355 0.000000 9 H 2.233696 2.690930 1.092719 0.000000 10 C 2.172919 2.425679 2.922918 3.632760 0.000000 11 C 2.916388 3.624427 2.163358 2.422081 2.709664 12 H 3.660181 4.400320 2.551376 2.500161 3.800153 13 H 2.559591 2.503545 3.665537 4.406707 1.101999 14 C 3.188300 4.054094 2.830921 3.516157 2.517370 15 H 3.402367 4.422990 2.888861 3.663862 3.293604 16 H 4.275605 5.075045 3.883247 4.437833 3.255449 17 C 2.834217 3.515101 3.189796 4.058410 1.488475 18 H 2.890178 3.661293 3.403673 4.426058 2.153804 19 H 3.888126 4.438984 4.277156 5.079881 2.116895 20 C 2.982443 3.274449 2.630757 2.643101 2.392770 21 H 3.767279 3.888905 3.262071 2.894971 3.394608 22 C 2.634938 2.642694 2.984289 3.279634 1.394515 23 H 3.267574 2.896911 3.770194 3.894532 2.171767 11 12 13 14 15 11 C 0.000000 12 H 1.102101 0.000000 13 H 3.799215 4.879975 0.000000 14 C 1.488853 2.205990 3.505619 0.000000 15 H 2.154064 2.489760 4.168064 1.123821 0.000000 16 H 2.117197 2.593035 4.213487 1.125795 1.799705 17 C 2.517767 3.505929 2.206205 1.521234 2.178395 18 H 3.292519 4.167775 2.488971 2.178916 2.289892 19 H 3.257731 4.214288 2.594917 2.169034 2.899432 20 C 1.394852 2.171983 3.394808 2.493091 3.395433 21 H 2.172054 2.513690 4.309990 3.468977 4.312147 22 C 2.392782 3.395076 2.172029 2.887395 3.837184 23 H 3.394577 4.310200 2.514045 3.981728 4.934338 16 17 18 19 20 16 H 0.000000 17 C 2.169270 0.000000 18 H 2.901825 1.123916 0.000000 19 H 2.259878 1.125800 1.799619 0.000000 20 C 2.972827 2.887982 3.836660 3.465148 0.000000 21 H 3.805579 3.982307 4.933735 4.492509 1.099352 22 C 3.462387 2.493484 3.394961 2.975265 1.395093 23 H 4.489510 3.469458 4.311782 3.808322 2.170836 21 22 23 21 H 0.000000 22 C 2.170945 0.000000 23 H 2.511774 1.099381 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 8 0 -2.078651 0.002367 0.271127 2 6 0 -1.421949 1.141270 -0.237791 3 8 0 -1.883585 2.220439 0.096585 4 6 0 -1.424627 -1.138294 -0.236055 5 8 0 -1.887375 -2.216408 0.100242 6 6 0 -0.290865 0.705289 -1.099635 7 1 0 0.069471 1.344992 -1.908591 8 6 0 -0.291600 -0.705794 -1.098501 9 1 0 0.062943 -1.345929 -1.910018 10 6 0 1.374585 1.354106 0.136039 11 6 0 1.364299 -1.355537 0.132739 12 1 0 1.202385 -2.440593 0.027555 13 1 0 1.215567 2.439363 0.029592 14 6 0 0.964464 -0.761100 1.437906 15 1 0 -0.046474 -1.142812 1.746573 16 1 0 1.691826 -1.132926 2.212569 17 6 0 0.968217 0.760129 1.438965 18 1 0 -0.041433 1.147074 1.745667 19 1 0 1.695493 1.126946 2.216102 20 6 0 2.303099 -0.700747 -0.664455 21 1 0 2.909660 -1.260507 -1.390629 22 6 0 2.307653 0.694338 -0.663189 23 1 0 2.917789 1.251253 -1.388597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208118 0.8814960 0.6758297 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6570222393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504064466535E-01 A.U. after 14 cycles Convg = 0.3878D-08 -V/T = 0.9989 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 8 -0.000298977 -0.000026336 0.000568907 2 6 0.000706155 -0.000022828 -0.000764408 3 8 -0.000083781 -0.000301027 0.000291088 4 6 0.000566073 0.000076852 -0.000726237 5 8 -0.000060108 0.000233091 0.000208805 6 6 -0.000970655 0.000163892 0.000555297 7 1 0.000164994 -0.000090714 -0.000010664 8 6 -0.000546458 -0.000273786 0.000325596 9 1 0.000143852 0.000100678 0.000026697 10 6 0.000968240 -0.000204788 -0.001127139 11 6 0.000641107 0.000424503 -0.000738035 12 1 -0.000077442 0.000213065 0.000155795 13 1 -0.000124092 -0.000200726 0.000173690 14 6 0.000270374 0.000336939 0.000649196 15 1 0.000167546 0.000157054 0.000036052 16 1 -0.000199982 0.000107592 0.000211432 17 6 0.000198164 -0.000348879 0.000694445 18 1 0.000145331 -0.000102274 -0.000006971 19 1 -0.000211569 -0.000137677 0.000237593 20 6 -0.000606550 0.000932780 -0.000247161 21 1 -0.000130733 -0.000069315 -0.000159785 22 6 -0.000553413 -0.001035325 -0.000187564 23 1 -0.000108079 0.000067229 -0.000166627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127139 RMS 0.000423299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001022074 RMS 0.000204301 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08085 -0.00100 0.00756 0.00846 0.01116 Eigenvalues --- 0.01273 0.01761 0.02130 0.02306 0.02421 Eigenvalues --- 0.02553 0.02995 0.03066 0.03668 0.03731 Eigenvalues --- 0.04073 0.04936 0.05075 0.05140 0.05327 Eigenvalues --- 0.06448 0.07049 0.07125 0.07525 0.08260 Eigenvalues --- 0.08703 0.08716 0.08944 0.09746 0.10430 Eigenvalues --- 0.11827 0.12868 0.13005 0.14854 0.15564 Eigenvalues --- 0.15764 0.20098 0.22261 0.24995 0.25002 Eigenvalues --- 0.27560 0.30198 0.31050 0.31091 0.31114 Eigenvalues --- 0.31149 0.31262 0.31834 0.33369 0.33463 Eigenvalues --- 0.33596 0.33800 0.33810 0.34311 0.34313 Eigenvalues --- 0.34673 0.37258 0.41184 0.43107 0.46635 Eigenvalues --- 0.48120 0.94843 0.95003 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.56661 -0.56645 0.16469 0.14938 0.14762 D20 D18 D8 D58 D15 1 0.13366 -0.12829 -0.11861 0.11706 0.11616 RFO step: Lambda0=6.640384174D-06 Lambda=-1.13945907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04964261 RMS(Int)= 0.00361592 Iteration 2 RMS(Cart)= 0.00324385 RMS(Int)= 0.00104570 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00104543 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00104543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66401 0.00015 0.00000 0.00096 0.00087 2.66489 R2 2.66317 0.00019 0.00000 0.00738 0.00720 2.67037 R3 2.30633 0.00031 0.00000 0.00313 0.00313 2.30946 R4 2.81068 0.00028 0.00000 0.01709 0.01720 2.82789 R5 2.30637 0.00024 0.00000 0.00285 0.00285 2.30922 R6 2.81221 0.00019 0.00000 0.00127 0.00125 2.81346 R7 2.06445 0.00001 0.00000 0.00207 0.00207 2.06653 R8 2.66656 0.00021 0.00000 -0.00534 -0.00527 2.66130 R9 4.10622 -0.00039 0.00000 -0.05075 -0.05086 4.05536 R10 2.06494 -0.00001 0.00000 -0.00324 -0.00324 2.06170 R11 4.08816 -0.00007 0.00000 0.15723 0.15729 4.24544 R12 2.08248 0.00016 0.00000 0.00528 0.00528 2.08775 R13 2.81281 0.00096 0.00000 0.03407 0.03400 2.84681 R14 2.63525 0.00068 0.00000 0.01429 0.01452 2.64978 R15 2.08267 0.00018 0.00000 0.00358 0.00358 2.08625 R16 2.81352 0.00093 0.00000 0.02621 0.02627 2.83979 R17 2.63589 0.00080 0.00000 0.00909 0.00894 2.64483 R18 2.12371 0.00021 0.00000 0.00644 0.00644 2.13016 R19 2.12744 0.00031 0.00000 0.00392 0.00392 2.13136 R20 2.87472 0.00083 0.00000 0.02344 0.02344 2.89815 R21 2.12389 0.00016 0.00000 0.00464 0.00464 2.12854 R22 2.12745 0.00035 0.00000 0.00525 0.00525 2.13270 R23 2.07748 0.00014 0.00000 0.00332 0.00332 2.08079 R24 2.63634 0.00102 0.00000 0.02489 0.02498 2.66133 R25 2.07753 0.00014 0.00000 0.00332 0.00332 2.08085 A1 1.88366 0.00005 0.00000 0.00144 0.00439 1.88805 A2 2.02556 0.00007 0.00000 0.00626 0.00024 2.02580 A3 1.90352 -0.00004 0.00000 -0.00275 -0.00528 1.89824 A4 2.35406 -0.00003 0.00000 -0.00193 -0.00766 2.34640 A5 2.02623 0.00005 0.00000 0.00116 -0.00428 2.02195 A6 1.90358 -0.00002 0.00000 -0.00182 -0.00416 1.89942 A7 2.35335 -0.00003 0.00000 0.00193 -0.00346 2.34989 A8 2.10397 -0.00008 0.00000 -0.02199 -0.02251 2.08145 A9 1.86739 -0.00001 0.00000 -0.00188 -0.00094 1.86645 A10 1.73739 -0.00001 0.00000 -0.00087 -0.00120 1.73619 A11 2.19732 0.00004 0.00000 0.01064 0.01004 2.20736 A12 1.56424 -0.00008 0.00000 0.00699 0.00708 1.57132 A13 1.87395 0.00019 0.00000 0.01748 0.01700 1.89095 A14 1.86658 0.00001 0.00000 0.00523 0.00578 1.87236 A15 2.10270 -0.00009 0.00000 -0.00306 -0.00465 2.09805 A16 1.73721 -0.00001 0.00000 -0.01089 -0.01125 1.72596 A17 2.19574 0.00004 0.00000 0.02790 0.02696 2.22270 A18 1.87591 0.00013 0.00000 -0.01336 -0.01345 1.86245 A19 1.56917 -0.00005 0.00000 -0.03354 -0.03286 1.53632 A20 1.69968 0.00013 0.00000 0.02866 0.02886 1.72854 A21 1.74099 -0.00009 0.00000 0.02082 0.02058 1.76157 A22 1.61646 0.00007 0.00000 0.02367 0.02420 1.64066 A23 2.02433 -0.00009 0.00000 -0.01110 -0.01179 2.01254 A24 2.10263 -0.00005 0.00000 -0.00611 -0.00751 2.09512 A25 2.08927 0.00010 0.00000 -0.01109 -0.01211 2.07716 A26 1.70008 0.00019 0.00000 0.01284 0.01262 1.71271 A27 1.74512 -0.00013 0.00000 -0.05109 -0.05098 1.69414 A28 1.61972 0.00001 0.00000 -0.01272 -0.01210 1.60762 A29 2.02338 -0.00010 0.00000 -0.00266 -0.00276 2.02063 A30 2.10192 -0.00003 0.00000 0.00339 0.00312 2.10505 A31 2.08787 0.00010 0.00000 0.01945 0.01828 2.10614 A32 1.92489 -0.00003 0.00000 -0.01194 -0.01173 1.91316 A33 1.87322 0.00002 0.00000 0.00857 0.00892 1.88214 A34 1.98145 -0.00007 0.00000 -0.00199 -0.00310 1.97834 A35 1.85461 -0.00002 0.00000 0.00312 0.00302 1.85763 A36 1.91950 0.00004 0.00000 -0.00616 -0.00590 1.91360 A37 1.90520 0.00007 0.00000 0.00944 0.00968 1.91488 A38 1.98135 -0.00004 0.00000 0.00009 -0.00108 1.98026 A39 1.92489 -0.00005 0.00000 0.00028 0.00069 1.92558 A40 1.87325 0.00002 0.00000 -0.00842 -0.00812 1.86513 A41 1.92011 0.00002 0.00000 -0.00454 -0.00420 1.91591 A42 1.90488 0.00006 0.00000 0.00460 0.00494 1.90981 A43 1.85436 -0.00001 0.00000 0.00863 0.00846 1.86282 A44 2.10580 0.00022 0.00000 0.01275 0.01199 2.11779 A45 2.06134 -0.00010 0.00000 0.00505 0.00476 2.06611 A46 2.10362 -0.00013 0.00000 -0.00828 -0.00908 2.09454 A47 2.06173 -0.00008 0.00000 -0.00232 -0.00206 2.05967 A48 2.10579 0.00020 0.00000 0.01445 0.01367 2.11946 A49 2.10340 -0.00013 0.00000 -0.00391 -0.00476 2.09864 D1 3.12454 -0.00007 0.00000 0.16924 0.17005 -2.98859 D2 -0.00847 -0.00028 0.00000 0.01528 0.01554 0.00707 D3 -3.12553 0.00009 0.00000 -0.17482 -0.17458 2.98307 D4 0.00890 0.00028 0.00000 -0.02637 -0.02656 -0.01766 D5 2.67791 0.00010 0.00000 -0.01876 -0.01840 2.65951 D6 0.00476 0.00017 0.00000 0.00217 0.00196 0.00672 D7 -1.94283 -0.00002 0.00000 -0.01594 -0.01578 -1.95861 D8 -0.45280 -0.00016 0.00000 -0.21400 -0.21325 -0.66605 D9 -3.12595 -0.00008 0.00000 -0.19307 -0.19289 2.96434 D10 1.20965 -0.00028 0.00000 -0.21118 -0.21064 0.99901 D11 -0.00592 -0.00017 0.00000 0.02778 0.02788 0.02196 D12 -2.67183 -0.00011 0.00000 -0.03643 -0.03583 -2.70766 D13 1.94347 -0.00003 0.00000 0.01053 0.01054 1.95401 D14 3.12660 0.00007 0.00000 0.21578 0.21546 -2.94113 D15 0.46069 0.00013 0.00000 0.15157 0.15175 0.61244 D16 -1.20719 0.00021 0.00000 0.19852 0.19812 -1.00908 D17 0.00069 0.00000 0.00000 -0.01771 -0.01770 -0.01701 D18 2.63402 -0.00011 0.00000 0.03952 0.04019 2.67421 D19 -1.85132 -0.00005 0.00000 -0.00218 -0.00196 -1.85328 D20 -2.64026 0.00012 0.00000 0.01624 0.01619 -2.62407 D21 -0.00693 0.00001 0.00000 0.07347 0.07408 0.06714 D22 1.79091 0.00007 0.00000 0.03177 0.03193 1.82284 D23 1.85244 0.00005 0.00000 -0.01233 -0.01245 1.83999 D24 -1.79741 -0.00005 0.00000 0.04489 0.04543 -1.75198 D25 0.00043 0.00001 0.00000 0.00320 0.00329 0.00372 D26 -1.18970 0.00008 0.00000 -0.00072 -0.00009 -1.18978 D27 0.87103 0.00000 0.00000 0.00025 0.00110 0.87213 D28 2.97840 0.00010 0.00000 -0.00252 -0.00182 2.97658 D29 0.92130 -0.00002 0.00000 -0.02184 -0.02176 0.89954 D30 2.98203 -0.00010 0.00000 -0.02088 -0.02057 2.96145 D31 -1.19379 0.00000 0.00000 -0.02365 -0.02349 -1.21728 D32 -3.13211 0.00004 0.00000 -0.00360 -0.00377 -3.13588 D33 -1.07139 -0.00005 0.00000 -0.00264 -0.00258 -1.07397 D34 1.03598 0.00005 0.00000 -0.00541 -0.00550 1.03048 D35 1.18938 -0.00008 0.00000 0.00276 0.00224 1.19162 D36 -0.87146 0.00001 0.00000 0.01441 0.01394 -0.85751 D37 -2.97880 -0.00008 0.00000 0.00565 0.00485 -2.97394 D38 3.13143 -0.00003 0.00000 0.00003 0.00016 3.13159 D39 1.07060 0.00006 0.00000 0.01168 0.01186 1.08246 D40 -1.03674 -0.00003 0.00000 0.00292 0.00277 -1.03398 D41 -0.92127 0.00002 0.00000 0.01349 0.01365 -0.90762 D42 -2.98210 0.00011 0.00000 0.02514 0.02535 -2.95675 D43 1.19374 0.00002 0.00000 0.01638 0.01626 1.21000 D44 1.15079 -0.00008 0.00000 -0.03180 -0.03176 1.11903 D45 -1.01303 -0.00003 0.00000 -0.02610 -0.02597 -1.03900 D46 -3.02590 -0.00001 0.00000 -0.03180 -0.03183 -3.05773 D47 2.95248 0.00000 0.00000 0.00919 0.00899 2.96147 D48 0.78866 0.00005 0.00000 0.01489 0.01479 0.80344 D49 -1.22421 0.00007 0.00000 0.00919 0.00892 -1.21529 D50 -0.57197 -0.00013 0.00000 -0.06942 -0.06934 -0.64130 D51 -2.73579 -0.00008 0.00000 -0.06371 -0.06354 -2.79933 D52 1.53453 -0.00006 0.00000 -0.06941 -0.06940 1.46512 D53 -1.19524 0.00015 0.00000 -0.01561 -0.01552 -1.21077 D54 1.77959 0.00007 0.00000 0.03944 0.03983 1.81941 D55 -2.94313 -0.00004 0.00000 -0.06256 -0.06269 -3.00582 D56 0.03170 -0.00013 0.00000 -0.00751 -0.00734 0.02436 D57 0.59868 0.00010 0.00000 0.02078 0.02041 0.61909 D58 -2.70968 0.00002 0.00000 0.07582 0.07576 -2.63392 D59 1.01121 0.00010 0.00000 -0.06344 -0.06330 0.94791 D60 3.02436 0.00007 0.00000 -0.06117 -0.06093 2.96343 D61 -1.15189 0.00013 0.00000 -0.04462 -0.04446 -1.19635 D62 -0.79290 -0.00002 0.00000 -0.04976 -0.04988 -0.84278 D63 1.22025 -0.00004 0.00000 -0.04749 -0.04751 1.17274 D64 -2.95599 0.00001 0.00000 -0.03094 -0.03104 -2.98703 D65 2.73994 0.00006 0.00000 -0.10409 -0.10431 2.63563 D66 -1.53010 0.00003 0.00000 -0.10183 -0.10194 -1.63204 D67 0.57684 0.00008 0.00000 -0.08528 -0.08547 0.49137 D68 -1.77515 -0.00013 0.00000 -0.09052 -0.09078 -1.86594 D69 1.19864 -0.00022 0.00000 -0.02761 -0.02754 1.17110 D70 -0.02493 0.00009 0.00000 -0.08266 -0.08288 -0.10781 D71 2.94886 0.00000 0.00000 -0.01976 -0.01964 2.92922 D72 2.70761 0.00000 0.00000 -0.02699 -0.02691 2.68070 D73 -0.60179 -0.00009 0.00000 0.03591 0.03634 -0.56545 D74 -0.00283 0.00002 0.00000 0.09662 0.09652 0.09369 D75 2.16359 -0.00006 0.00000 0.09354 0.09341 2.25700 D76 -2.09140 -0.00003 0.00000 0.10403 0.10408 -1.98732 D77 -2.16885 0.00008 0.00000 0.11853 0.11853 -2.05032 D78 -0.00243 0.00000 0.00000 0.11545 0.11542 0.11298 D79 2.02576 0.00003 0.00000 0.12593 0.12609 2.15185 D80 2.08600 0.00004 0.00000 0.11281 0.11267 2.19867 D81 -2.03077 -0.00004 0.00000 0.10973 0.10956 -1.92121 D82 -0.00257 0.00000 0.00000 0.12021 0.12023 0.11766 D83 0.00128 -0.00001 0.00000 -0.00707 -0.00692 -0.00564 D84 -2.97379 0.00004 0.00000 -0.06386 -0.06342 -3.03720 D85 2.97529 -0.00006 0.00000 0.05786 0.05754 3.03283 D86 0.00022 -0.00001 0.00000 0.00106 0.00104 0.00127 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.258657 0.001800 NO RMS Displacement 0.050343 0.001200 NO Predicted change in Energy=-5.843906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.095680 0.000643 0.251636 2 6 0 1.437341 -1.144697 -0.241761 3 8 0 1.786285 -2.213196 0.237939 4 6 0 1.434343 1.141922 -0.255279 5 8 0 1.780585 2.213238 0.219745 6 6 0 0.303563 -0.709037 -1.115900 7 1 0 -0.031404 -1.365665 -1.923680 8 6 0 0.315699 0.699113 -1.132282 9 1 0 -0.056646 1.355136 -1.920500 10 6 0 -1.345414 -1.356182 0.095467 11 6 0 -1.409724 1.374810 0.137963 12 1 0 -1.261338 2.464051 0.036264 13 1 0 -1.207028 -2.448747 0.007629 14 6 0 -0.937122 0.768730 1.429311 15 1 0 0.108188 1.125437 1.654553 16 1 0 -1.594123 1.163086 2.256910 17 6 0 -0.969731 -0.764560 1.428992 18 1 0 0.025835 -1.166943 1.769070 19 1 0 -1.737164 -1.123801 2.174432 20 6 0 -2.334498 0.703062 -0.669740 21 1 0 -3.004556 1.250807 -1.350504 22 6 0 -2.306250 -0.704805 -0.691090 23 1 0 -2.951718 -1.261981 -1.387822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410197 0.000000 3 O 2.235396 1.222114 0.000000 4 C 1.413098 2.286661 3.409391 0.000000 5 O 2.235147 3.406837 4.426475 1.221986 0.000000 6 C 2.363362 1.496452 2.508752 2.333534 3.536274 7 H 3.335158 2.243856 2.948711 3.349622 4.548200 8 C 2.360385 2.334682 3.538597 1.488818 2.503287 9 H 3.344448 3.361447 4.559413 2.245322 2.948289 10 C 3.702227 2.811080 3.249971 3.753744 4.746375 11 C 3.766843 3.820718 4.806064 2.880554 3.299654 12 H 4.169452 4.514779 5.586172 3.016574 3.057755 13 H 4.119093 2.958958 3.011387 4.465296 5.541203 14 C 3.342868 3.477321 4.210486 2.932740 3.306900 15 H 2.680198 3.242864 3.996158 2.325170 2.457417 16 H 4.357413 4.556205 5.186780 3.934864 4.079402 17 C 3.371712 2.954643 3.333583 3.500145 4.230106 18 H 2.819596 2.456886 2.556989 3.378275 4.111591 19 H 4.433081 3.989474 4.165510 4.592979 5.227924 20 C 4.579170 4.221865 5.129258 3.816876 4.472776 21 H 5.490188 5.167030 6.121652 4.573314 5.127332 22 C 4.556684 3.796034 4.459504 4.194326 5.103608 23 H 5.455113 4.537736 5.098684 5.128249 6.087373 6 7 8 9 10 6 C 0.000000 7 H 1.093560 0.000000 8 C 1.408297 2.238325 0.000000 9 H 2.244536 2.720920 1.091007 0.000000 10 C 2.146004 2.409080 2.913915 3.616115 0.000000 11 C 2.974885 3.695990 2.246591 2.463427 2.732079 12 H 3.720871 4.474466 2.639612 2.551450 3.821616 13 H 2.563357 2.507013 3.677923 4.417079 1.104792 14 C 3.193931 4.076581 2.852397 3.512883 2.541868 15 H 3.328494 4.362204 2.826882 3.586214 3.271413 16 H 4.299059 5.129718 3.917821 4.455499 3.328724 17 C 2.846196 3.533015 3.217886 4.067669 1.506467 18 H 2.934257 3.698536 3.461795 4.469968 2.171884 19 H 3.893954 4.445519 4.297862 5.073237 2.128277 20 C 3.025301 3.340096 2.690261 2.679218 2.409214 21 H 3.852231 4.001761 3.372845 3.004323 3.411740 22 C 2.644164 2.670382 3.006701 3.288696 1.402201 23 H 3.313087 2.970880 3.819320 3.938843 2.188431 11 12 13 14 15 11 C 0.000000 12 H 1.103996 0.000000 13 H 3.831144 4.913182 0.000000 14 C 1.502753 2.218064 3.527915 0.000000 15 H 2.160159 2.507258 4.149331 1.127230 0.000000 16 H 2.137468 2.595096 4.272523 1.127869 1.806133 17 C 2.537174 3.528265 2.216544 1.533636 2.187436 18 H 3.343927 4.224162 2.503127 2.188504 2.296716 19 H 3.239981 4.203671 2.594525 2.185622 2.955447 20 C 1.399584 2.179724 3.415248 2.522496 3.398154 21 H 2.185040 2.536513 4.331551 3.497721 4.328424 22 C 2.411615 3.415045 2.176656 2.922656 3.831623 23 H 3.414445 4.332288 2.529751 4.014800 4.931413 16 17 18 19 20 16 H 0.000000 17 C 2.188866 0.000000 18 H 2.879460 1.126373 0.000000 19 H 2.292840 1.128578 1.809515 0.000000 20 C 3.053696 2.901927 3.875033 3.432718 0.000000 21 H 3.874332 3.990966 4.975995 4.435112 1.101109 22 C 3.561860 2.506911 3.421195 2.951378 1.408313 23 H 4.583458 3.479963 4.340601 3.766150 2.181283 21 22 23 21 H 0.000000 22 C 2.178733 0.000000 23 H 2.513620 1.101140 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 8 0 -2.114598 -0.021897 0.188972 2 6 0 -1.455621 1.131449 -0.284523 3 8 0 -1.827190 2.194946 0.189263 4 6 0 -1.429337 -1.154975 -0.304381 5 8 0 -1.776613 -2.231135 0.158791 6 6 0 -0.295963 0.709781 -1.131140 7 1 0 0.052549 1.372181 -1.928409 8 6 0 -0.293551 -0.698363 -1.151775 9 1 0 0.105009 -1.348231 -1.932234 10 6 0 1.315540 1.369613 0.123058 11 6 0 1.406168 -1.360719 0.159488 12 1 0 1.271318 -2.451068 0.051038 13 1 0 1.168442 2.461010 0.034842 14 6 0 0.895272 -0.763330 1.440260 15 1 0 -0.151725 -1.131121 1.638183 16 1 0 1.535237 -1.153651 2.282983 17 6 0 0.912489 0.770202 1.445064 18 1 0 -0.095280 1.161605 1.761168 19 1 0 1.657342 1.134789 2.210543 20 6 0 2.344119 -0.677325 -0.622853 21 1 0 3.036502 -1.216282 -1.288113 22 6 0 2.302287 0.730250 -0.640952 23 1 0 2.959400 1.295957 -1.319692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2121693 0.8889212 0.6813488 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4431605148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.461739171287E-01 A.U. after 16 cycles Convg = 0.3796D-08 -V/T = 0.9990 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 8 0.002930148 -0.000203426 -0.004646446 2 6 -0.011089979 0.003681527 0.011834482 3 8 0.003940932 0.002256028 -0.006866460 4 6 -0.009248154 -0.003586901 0.008947398 5 8 0.004732711 -0.001035282 -0.006201022 6 6 0.007709797 0.000354805 -0.003977310 7 1 -0.001466598 0.001050838 0.000037464 8 6 0.003268040 -0.000460000 -0.000561586 9 1 -0.001488435 -0.001066966 0.000233561 10 6 -0.008094760 0.007754593 0.006453771 11 6 -0.003302097 -0.011209794 0.000474017 12 1 -0.000121587 -0.002404925 0.000178533 13 1 0.001458864 0.002426719 -0.000530759 14 6 -0.003212593 -0.004558560 -0.009977696 15 1 -0.003232647 -0.000434771 0.001521499 16 1 0.000824372 -0.001570220 -0.002511129 17 6 -0.002357527 0.004410854 -0.009386212 18 1 -0.002332141 0.000807786 -0.001234248 19 1 0.001829914 0.001268990 -0.001771252 20 6 0.007101967 -0.005348834 0.009943823 21 1 0.003325900 -0.000301646 -0.000282071 22 6 0.005559986 0.007397598 0.008513978 23 1 0.003263887 0.000771588 -0.000192334 ------------------------------------------------------------------- Cartesian Forces: Max 0.011834482 RMS 0.004915072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015310241 RMS 0.002926744 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08120 0.00146 0.00790 0.00917 0.01183 Eigenvalues --- 0.01375 0.02024 0.02118 0.02327 0.02433 Eigenvalues --- 0.02879 0.03064 0.03105 0.03671 0.03752 Eigenvalues --- 0.04165 0.04982 0.05061 0.05150 0.05340 Eigenvalues --- 0.06435 0.07049 0.07125 0.07504 0.08267 Eigenvalues --- 0.08644 0.08699 0.08965 0.09850 0.10507 Eigenvalues --- 0.11760 0.12898 0.13091 0.14928 0.15672 Eigenvalues --- 0.15890 0.20089 0.22320 0.24581 0.24638 Eigenvalues --- 0.27630 0.30216 0.31050 0.31097 0.31145 Eigenvalues --- 0.31150 0.31321 0.31845 0.33369 0.33463 Eigenvalues --- 0.33603 0.33804 0.33810 0.34311 0.34313 Eigenvalues --- 0.34718 0.37341 0.41220 0.43116 0.46827 Eigenvalues --- 0.49356 0.94844 0.95031 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.57894 0.56001 -0.16504 -0.14939 -0.14684 D18 D20 D72 D73 D67 1 0.13384 -0.13186 0.11322 0.11314 -0.11239 RFO step: Lambda0=2.923340836D-04 Lambda=-7.14633357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03493254 RMS(Int)= 0.00151047 Iteration 2 RMS(Cart)= 0.00135373 RMS(Int)= 0.00056331 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00056331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66489 -0.00305 0.00000 -0.00429 -0.00438 2.66051 R2 2.67037 -0.00294 0.00000 -0.00638 -0.00636 2.66401 R3 2.30946 -0.00354 0.00000 -0.00339 -0.00339 2.30607 R4 2.82789 -0.00340 0.00000 -0.01139 -0.01146 2.81643 R5 2.30922 -0.00198 0.00000 -0.00248 -0.00248 2.30674 R6 2.81346 -0.00243 0.00000 -0.00473 -0.00464 2.80882 R7 2.06653 -0.00021 0.00000 -0.00033 -0.00033 2.06620 R8 2.66130 -0.00626 0.00000 -0.00019 -0.00017 2.66113 R9 4.05536 0.00008 0.00000 -0.01235 -0.01237 4.04298 R10 2.06170 -0.00030 0.00000 0.00135 0.00135 2.06305 R11 4.24544 -0.00178 0.00000 -0.08299 -0.08297 4.16247 R12 2.08775 -0.00217 0.00000 -0.00506 -0.00506 2.08269 R13 2.84681 -0.01348 0.00000 -0.03434 -0.03434 2.81247 R14 2.64978 -0.01274 0.00000 -0.01680 -0.01679 2.63299 R15 2.08625 -0.00241 0.00000 -0.00477 -0.00477 2.08148 R16 2.83979 -0.01237 0.00000 -0.03029 -0.03021 2.80958 R17 2.64483 -0.01531 0.00000 -0.01781 -0.01790 2.62693 R18 2.13016 -0.00283 0.00000 -0.00704 -0.00704 2.12311 R19 2.13136 -0.00287 0.00000 -0.00571 -0.00571 2.12565 R20 2.89815 -0.01029 0.00000 -0.02654 -0.02645 2.87171 R21 2.12854 -0.00272 0.00000 -0.00649 -0.00649 2.12204 R22 2.13270 -0.00282 0.00000 -0.00590 -0.00590 2.12681 R23 2.08079 -0.00200 0.00000 -0.00472 -0.00472 2.07607 R24 2.66133 -0.01203 0.00000 -0.02608 -0.02616 2.63517 R25 2.08085 -0.00218 0.00000 -0.00496 -0.00496 2.07590 A1 1.88805 -0.00220 0.00000 -0.00761 -0.00617 1.88188 A2 2.02580 -0.00142 0.00000 0.00276 -0.00039 2.02541 A3 1.89824 0.00141 0.00000 0.00736 0.00557 1.90381 A4 2.34640 0.00081 0.00000 0.01014 0.00702 2.35341 A5 2.02195 -0.00156 0.00000 0.00413 0.00099 2.02294 A6 1.89942 0.00088 0.00000 0.00567 0.00421 1.90363 A7 2.34989 0.00133 0.00000 0.00939 0.00625 2.35614 A8 2.08145 0.00046 0.00000 0.01097 0.01068 2.09214 A9 1.86645 -0.00011 0.00000 -0.00210 -0.00171 1.86474 A10 1.73619 0.00162 0.00000 0.01296 0.01281 1.74901 A11 2.20736 -0.00036 0.00000 -0.01247 -0.01254 2.19482 A12 1.57132 0.00015 0.00000 0.00131 0.00130 1.57262 A13 1.89095 -0.00153 0.00000 -0.00492 -0.00507 1.88588 A14 1.87236 0.00000 0.00000 -0.00344 -0.00321 1.86915 A15 2.09805 0.00005 0.00000 0.00141 0.00044 2.09849 A16 1.72596 0.00253 0.00000 0.02250 0.02227 1.74823 A17 2.22270 -0.00041 0.00000 -0.01786 -0.01822 2.20448 A18 1.86245 -0.00177 0.00000 0.00165 0.00161 1.86406 A19 1.53632 0.00026 0.00000 0.02068 0.02092 1.55723 A20 1.72854 -0.00171 0.00000 -0.01870 -0.01862 1.70992 A21 1.76157 0.00267 0.00000 0.00385 0.00367 1.76524 A22 1.64066 -0.00143 0.00000 -0.01223 -0.01208 1.62858 A23 2.01254 0.00061 0.00000 0.00735 0.00736 2.01990 A24 2.09512 0.00100 0.00000 0.00651 0.00611 2.10123 A25 2.07716 -0.00137 0.00000 -0.00119 -0.00121 2.07595 A26 1.71271 -0.00142 0.00000 -0.00599 -0.00607 1.70664 A27 1.69414 0.00279 0.00000 0.02603 0.02601 1.72015 A28 1.60762 -0.00087 0.00000 -0.00138 -0.00123 1.60638 A29 2.02063 0.00076 0.00000 0.00383 0.00380 2.02443 A30 2.10505 0.00029 0.00000 -0.00116 -0.00130 2.10375 A31 2.10614 -0.00122 0.00000 -0.00902 -0.00907 2.09707 A32 1.91316 0.00066 0.00000 0.00846 0.00843 1.92159 A33 1.88214 -0.00015 0.00000 -0.00395 -0.00394 1.87820 A34 1.97834 0.00010 0.00000 0.00314 0.00311 1.98145 A35 1.85763 -0.00026 0.00000 -0.00604 -0.00603 1.85160 A36 1.91360 0.00012 0.00000 0.00296 0.00292 1.91653 A37 1.91488 -0.00049 0.00000 -0.00529 -0.00531 1.90957 A38 1.98026 0.00019 0.00000 0.00117 0.00107 1.98134 A39 1.92558 0.00011 0.00000 0.00158 0.00160 1.92718 A40 1.86513 -0.00030 0.00000 0.00055 0.00058 1.86571 A41 1.91591 0.00021 0.00000 0.00339 0.00343 1.91933 A42 1.90981 -0.00039 0.00000 -0.00349 -0.00348 1.90634 A43 1.86282 0.00017 0.00000 -0.00370 -0.00371 1.85912 A44 2.11779 -0.00174 0.00000 -0.00812 -0.00854 2.10925 A45 2.06611 0.00141 0.00000 -0.00087 -0.00096 2.06514 A46 2.09454 0.00029 0.00000 0.00468 0.00421 2.09875 A47 2.05967 0.00090 0.00000 0.00056 0.00064 2.06031 A48 2.11946 -0.00120 0.00000 -0.00739 -0.00777 2.11169 A49 2.09864 0.00023 0.00000 0.00286 0.00243 2.10107 D1 -2.98859 -0.00179 0.00000 -0.06949 -0.06904 -3.05763 D2 0.00707 0.00285 0.00000 0.04650 0.04645 0.05352 D3 2.98307 0.00162 0.00000 0.08126 0.08104 3.06412 D4 -0.01766 -0.00236 0.00000 -0.03195 -0.03179 -0.04946 D5 2.65951 -0.00243 0.00000 -0.05452 -0.05453 2.60498 D6 0.00672 -0.00227 0.00000 -0.04390 -0.04394 -0.03722 D7 -1.95861 -0.00121 0.00000 -0.04307 -0.04301 -2.00162 D8 -0.66605 0.00318 0.00000 0.09073 0.09086 -0.57519 D9 2.96434 0.00334 0.00000 0.10135 0.10145 3.06579 D10 0.99901 0.00439 0.00000 0.10218 0.10239 1.10140 D11 0.02196 0.00095 0.00000 0.00420 0.00420 0.02616 D12 -2.70766 0.00182 0.00000 0.05163 0.05176 -2.65590 D13 1.95401 0.00002 0.00000 0.01383 0.01380 1.96781 D14 -2.94113 -0.00374 0.00000 -0.13854 -0.13866 -3.07978 D15 0.61244 -0.00286 0.00000 -0.09111 -0.09110 0.52134 D16 -1.00908 -0.00466 0.00000 -0.12891 -0.12906 -1.13814 D17 -0.01701 0.00080 0.00000 0.02358 0.02352 0.00651 D18 2.67421 0.00000 0.00000 -0.02191 -0.02166 2.65255 D19 -1.85328 -0.00132 0.00000 -0.00092 -0.00081 -1.85409 D20 -2.62407 0.00066 0.00000 0.02630 0.02616 -2.59791 D21 0.06714 -0.00014 0.00000 -0.01919 -0.01901 0.04813 D22 1.82284 -0.00146 0.00000 0.00181 0.00183 1.82468 D23 1.83999 0.00195 0.00000 0.03529 0.03517 1.87516 D24 -1.75198 0.00115 0.00000 -0.01020 -0.01001 -1.76199 D25 0.00372 -0.00017 0.00000 0.01080 0.01084 0.01456 D26 -1.18978 -0.00008 0.00000 -0.00485 -0.00454 -1.19432 D27 0.87213 0.00080 0.00000 -0.00168 -0.00138 0.87075 D28 2.97658 -0.00048 0.00000 -0.00541 -0.00513 2.97145 D29 0.89954 0.00057 0.00000 0.00782 0.00793 0.90746 D30 2.96145 0.00145 0.00000 0.01099 0.01108 2.97253 D31 -1.21728 0.00018 0.00000 0.00726 0.00734 -1.20995 D32 -3.13588 -0.00017 0.00000 -0.00648 -0.00646 3.14084 D33 -1.07397 0.00072 0.00000 -0.00331 -0.00330 -1.07727 D34 1.03048 -0.00056 0.00000 -0.00704 -0.00705 1.02343 D35 1.19162 -0.00022 0.00000 -0.01622 -0.01641 1.17521 D36 -0.85751 -0.00133 0.00000 -0.02475 -0.02493 -0.88244 D37 -2.97394 -0.00027 0.00000 -0.01844 -0.01873 -2.99267 D38 3.13159 0.00024 0.00000 -0.01086 -0.01076 3.12083 D39 1.08246 -0.00086 0.00000 -0.01939 -0.01929 1.06317 D40 -1.03398 0.00019 0.00000 -0.01309 -0.01309 -1.04706 D41 -0.90762 -0.00045 0.00000 -0.02213 -0.02221 -0.92983 D42 -2.95675 -0.00156 0.00000 -0.03066 -0.03073 -2.98748 D43 1.21000 -0.00050 0.00000 -0.02436 -0.02453 1.18547 D44 1.11903 0.00032 0.00000 -0.00358 -0.00352 1.11550 D45 -1.03900 -0.00018 0.00000 -0.01011 -0.01006 -1.04906 D46 -3.05773 -0.00026 0.00000 -0.00685 -0.00682 -3.06455 D47 2.96147 0.00000 0.00000 -0.02065 -0.02062 2.94085 D48 0.80344 -0.00049 0.00000 -0.02717 -0.02716 0.77629 D49 -1.21529 -0.00058 0.00000 -0.02391 -0.02391 -1.23920 D50 -0.64130 0.00082 0.00000 0.00892 0.00892 -0.63238 D51 -2.79933 0.00032 0.00000 0.00240 0.00238 -2.79695 D52 1.46512 0.00024 0.00000 0.00566 0.00563 1.47075 D53 -1.21077 -0.00209 0.00000 -0.00029 -0.00023 -1.21100 D54 1.81941 -0.00271 0.00000 -0.04076 -0.04063 1.77879 D55 -3.00582 0.00059 0.00000 0.02777 0.02781 -2.97801 D56 0.02436 -0.00003 0.00000 -0.01270 -0.01259 0.01177 D57 0.61909 -0.00012 0.00000 -0.00330 -0.00334 0.61574 D58 -2.63392 -0.00074 0.00000 -0.04378 -0.04374 -2.67766 D59 0.94791 0.00030 0.00000 0.02226 0.02233 0.97023 D60 2.96343 0.00026 0.00000 0.01739 0.01743 2.98086 D61 -1.19635 -0.00041 0.00000 0.00992 0.00994 -1.18641 D62 -0.84278 0.00028 0.00000 0.01456 0.01453 -0.82825 D63 1.17274 0.00024 0.00000 0.00969 0.00963 1.18238 D64 -2.98703 -0.00042 0.00000 0.00222 0.00214 -2.98490 D65 2.63563 0.00074 0.00000 0.03480 0.03479 2.67042 D66 -1.63204 0.00070 0.00000 0.02993 0.02989 -1.60214 D67 0.49137 0.00003 0.00000 0.02246 0.02240 0.51377 D68 -1.86594 0.00294 0.00000 0.05862 0.05852 -1.80742 D69 1.17110 0.00251 0.00000 0.01166 0.01166 1.18275 D70 -0.10781 0.00079 0.00000 0.05058 0.05048 -0.05733 D71 2.92922 0.00036 0.00000 0.00362 0.00362 2.93284 D72 2.68070 0.00038 0.00000 0.03021 0.03017 2.71087 D73 -0.56545 -0.00005 0.00000 -0.01675 -0.01669 -0.58214 D74 0.09369 -0.00027 0.00000 -0.01729 -0.01729 0.07641 D75 2.25700 0.00017 0.00000 -0.01178 -0.01177 2.24523 D76 -1.98732 0.00026 0.00000 -0.01632 -0.01630 -2.00362 D77 -2.05032 -0.00128 0.00000 -0.03266 -0.03268 -2.08300 D78 0.11298 -0.00084 0.00000 -0.02716 -0.02716 0.08582 D79 2.15185 -0.00075 0.00000 -0.03170 -0.03169 2.12016 D80 2.19867 -0.00074 0.00000 -0.02401 -0.02403 2.17465 D81 -1.92121 -0.00031 0.00000 -0.01850 -0.01851 -1.93972 D82 0.11766 -0.00021 0.00000 -0.02304 -0.02304 0.09462 D83 -0.00564 0.00001 0.00000 0.00818 0.00825 0.00261 D84 -3.03720 0.00072 0.00000 0.04883 0.04907 -2.98814 D85 3.03283 -0.00053 0.00000 -0.03892 -0.03910 2.99372 D86 0.00127 0.00017 0.00000 0.00173 0.00171 0.00298 Item Value Threshold Converged? Maximum Force 0.015310 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.215872 0.001800 NO RMS Displacement 0.034823 0.001200 NO Predicted change in Energy=-3.953383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.118845 0.014309 0.216472 2 6 0 1.427119 -1.129194 -0.226299 3 8 0 1.844361 -2.200133 0.183798 4 6 0 1.431995 1.147425 -0.264806 5 8 0 1.861309 2.228441 0.105510 6 6 0 0.287690 -0.705841 -1.088703 7 1 0 -0.049915 -1.354041 -1.901937 8 6 0 0.290135 0.702261 -1.105792 9 1 0 -0.081153 1.339614 -1.910641 10 6 0 -1.359147 -1.351433 0.114796 11 6 0 -1.396506 1.357233 0.150426 12 1 0 -1.242876 2.443481 0.051899 13 1 0 -1.205428 -2.438100 0.013918 14 6 0 -0.962245 0.751837 1.437044 15 1 0 0.069347 1.108738 1.702934 16 1 0 -1.643885 1.140204 2.243155 17 6 0 -0.996950 -0.767407 1.434926 18 1 0 -0.010831 -1.174034 1.785940 19 1 0 -1.769873 -1.121467 2.172412 20 6 0 -2.317460 0.698180 -0.655739 21 1 0 -2.944750 1.254655 -1.365517 22 6 0 -2.299503 -0.696007 -0.677341 23 1 0 -2.909476 -1.248301 -1.405107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407881 0.000000 3 O 2.231628 1.220320 0.000000 4 C 1.409732 2.276949 3.402563 0.000000 5 O 2.231820 3.401813 4.429299 1.220672 0.000000 6 C 2.361191 1.490391 2.505072 2.328698 3.537292 7 H 3.326192 2.244983 2.941844 3.336703 4.529547 8 C 2.359203 2.328189 3.535895 1.486362 2.503011 9 H 3.334821 3.347671 4.541375 2.243953 2.937352 10 C 3.737916 2.815850 3.314742 3.765482 4.815280 11 C 3.763708 3.781150 4.812399 2.866505 3.372592 12 H 4.150798 4.468811 5.577775 2.989146 3.112086 13 H 4.135955 2.949786 3.063772 4.459783 5.584789 14 C 3.395123 3.466128 4.261665 2.963978 3.453375 15 H 2.758222 3.251741 4.050565 2.393806 2.648891 16 H 4.419641 4.547464 5.250396 3.968747 4.247372 17 C 3.435679 2.960856 3.419221 3.529227 4.348804 18 H 2.900157 2.473624 2.657344 3.417086 4.231499 19 H 4.498646 3.996828 4.263894 4.619508 5.355319 20 C 4.572662 4.188745 5.140602 3.796454 4.514788 21 H 5.448040 5.108208 6.105040 4.514306 5.119607 22 C 4.563468 3.778729 4.491721 4.182403 5.145639 23 H 5.432100 4.495534 5.101918 5.088040 6.093446 6 7 8 9 10 6 C 0.000000 7 H 1.093385 0.000000 8 C 1.408208 2.231111 0.000000 9 H 2.235065 2.693850 1.091721 0.000000 10 C 2.139455 2.404434 2.903037 3.602415 0.000000 11 C 2.937385 3.657390 2.202687 2.445089 2.709158 12 H 3.682639 4.434162 2.592724 2.533710 3.797215 13 H 2.538876 2.486140 3.654083 4.386233 1.102112 14 C 3.172784 4.051649 2.834947 3.511239 2.515873 15 H 3.336706 4.367447 2.846561 3.624069 3.258100 16 H 4.270848 5.093504 3.892001 4.442513 3.289261 17 C 2.832454 3.517907 3.204959 4.058453 1.488293 18 H 2.927779 3.692475 3.460228 4.470803 2.154565 19 H 3.878296 4.428619 4.279747 5.057669 2.110774 20 C 2.990910 3.302481 2.646152 2.643348 2.390188 21 H 3.790626 3.933587 3.291972 2.916259 3.390746 22 C 2.619710 2.644482 2.974046 3.253592 1.393317 23 H 3.258258 2.904326 3.759228 3.866818 2.173537 11 12 13 14 15 11 C 0.000000 12 H 1.101473 0.000000 13 H 3.802591 4.881872 0.000000 14 C 1.486766 2.204323 3.501446 0.000000 15 H 2.149594 2.495873 4.130118 1.123502 0.000000 16 H 2.118446 2.580880 4.238631 1.124845 1.796662 17 C 2.514693 3.504718 2.203166 1.519642 2.174566 18 H 3.316974 4.196575 2.482939 2.176211 2.285687 19 H 3.220525 4.181286 2.590602 2.168478 2.928643 20 C 1.390111 2.168308 3.394305 2.493838 3.380642 21 H 2.169254 2.513712 4.308657 3.469510 4.303657 22 C 2.390898 3.391848 2.170190 2.890525 3.812382 23 H 3.390806 4.304611 2.516552 3.983727 4.908048 16 17 18 19 20 16 H 0.000000 17 C 2.170424 0.000000 18 H 2.869078 1.122937 0.000000 19 H 2.266281 1.125457 1.801764 0.000000 20 C 3.008766 2.874469 3.845454 3.407257 0.000000 21 H 3.837689 3.965494 4.943490 4.420773 1.098609 22 C 3.511523 2.482622 3.396216 2.929610 1.394469 23 H 4.540539 3.457572 4.311664 3.756784 2.168138 21 22 23 21 H 0.000000 22 C 2.166798 0.000000 23 H 2.503517 1.098517 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 8 0 -2.124999 0.017176 0.212770 2 6 0 -1.419707 1.145446 -0.247339 3 8 0 -1.824919 2.227505 0.145257 4 6 0 -1.450852 -1.131290 -0.249718 5 8 0 -1.892961 -2.201263 0.137240 6 6 0 -0.284468 0.695332 -1.101677 7 1 0 0.061339 1.326596 -1.924728 8 6 0 -0.303166 -0.712742 -1.096421 9 1 0 0.061460 -1.367038 -1.890651 10 6 0 1.368631 1.340911 0.093213 11 6 0 1.374660 -1.367098 0.171864 12 1 0 1.208579 -2.452929 0.090421 13 1 0 1.227568 2.427540 -0.025064 14 6 0 0.946260 -0.736376 1.448241 15 1 0 -0.089626 -1.077083 1.718640 16 1 0 1.622639 -1.119730 2.261153 17 6 0 0.998518 0.782142 1.422051 18 1 0 0.016846 1.205642 1.765496 19 1 0 1.774813 1.138927 2.154665 20 6 0 2.303895 -0.731600 -0.643656 21 1 0 2.925354 -1.306478 -1.343832 22 6 0 2.302066 0.662182 -0.687400 23 1 0 2.919037 1.195773 -1.423176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238245 0.8800059 0.6754499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6107894342 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497721466278E-01 A.U. after 15 cycles Convg = 0.8191D-08 -V/T = 0.9989 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 8 -0.000608004 0.000002931 0.001426451 2 6 -0.001080564 -0.000487106 0.001888489 3 8 0.001176345 -0.000912907 -0.001532608 4 6 -0.000992679 0.001109809 0.001696714 5 8 0.001003718 0.000436980 -0.001531297 6 6 0.001007012 -0.002621212 -0.001088784 7 1 -0.000421509 -0.000070738 -0.000081544 8 6 -0.000377616 0.003037137 -0.000159233 9 1 -0.000677948 0.000010837 0.000026108 10 6 0.000236771 -0.002855063 0.000784298 11 6 0.003477510 0.001575556 -0.000832690 12 1 0.000170105 0.000481225 0.000026641 13 1 0.000605608 -0.000391444 -0.000321330 14 6 0.001127091 0.000705704 0.001110440 15 1 0.000568802 0.000686162 0.000576351 16 1 -0.000803353 0.000026086 0.000447913 17 6 0.000941228 -0.000578033 0.001421467 18 1 0.000666087 -0.000361649 -0.000159455 19 1 -0.000123628 -0.000192488 0.000891133 20 6 -0.002955689 0.001071719 -0.001344129 21 1 0.000041067 0.000623121 -0.000960688 22 6 -0.003119385 -0.000796031 -0.001402032 23 1 0.000139031 -0.000500595 -0.000882213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477510 RMS 0.001208143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004017827 RMS 0.000769798 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08313 0.00349 0.00588 0.00803 0.01179 Eigenvalues --- 0.01331 0.01906 0.02124 0.02313 0.02467 Eigenvalues --- 0.02916 0.03066 0.03160 0.03700 0.03736 Eigenvalues --- 0.04085 0.04973 0.05085 0.05159 0.05309 Eigenvalues --- 0.06416 0.07001 0.07137 0.07491 0.08263 Eigenvalues --- 0.08692 0.08714 0.09038 0.09678 0.10426 Eigenvalues --- 0.11824 0.13042 0.13108 0.14928 0.15597 Eigenvalues --- 0.15807 0.20086 0.22347 0.24983 0.25008 Eigenvalues --- 0.27623 0.30184 0.31045 0.31051 0.31103 Eigenvalues --- 0.31150 0.31289 0.31821 0.33365 0.33463 Eigenvalues --- 0.33594 0.33805 0.33811 0.34311 0.34313 Eigenvalues --- 0.34710 0.37262 0.41252 0.43090 0.46909 Eigenvalues --- 0.51037 0.94845 0.95049 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.58163 0.56805 -0.16580 -0.15030 -0.14836 D20 D18 D73 D5 D57 1 -0.13308 0.12650 0.11103 0.10721 -0.10682 RFO step: Lambda0=6.453047751D-05 Lambda=-1.81712305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02970838 RMS(Int)= 0.00129977 Iteration 2 RMS(Cart)= 0.00178603 RMS(Int)= 0.00024251 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00024248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66051 0.00110 0.00000 0.00641 0.00641 2.66692 R2 2.66401 0.00116 0.00000 0.00222 0.00214 2.66614 R3 2.30607 0.00069 0.00000 0.00073 0.00073 2.30681 R4 2.81643 0.00045 0.00000 -0.00387 -0.00378 2.81265 R5 2.30674 0.00028 0.00000 -0.00026 -0.00026 2.30647 R6 2.80882 0.00039 0.00000 0.00478 0.00472 2.81354 R7 2.06620 0.00023 0.00000 -0.00127 -0.00127 2.06493 R8 2.66113 0.00298 0.00000 0.00476 0.00475 2.66587 R9 4.04298 0.00027 0.00000 0.07526 0.07526 4.11824 R10 2.06305 0.00022 0.00000 0.00212 0.00212 2.06517 R11 4.16247 -0.00142 0.00000 -0.06101 -0.06104 4.10143 R12 2.08269 0.00050 0.00000 0.00164 0.00164 2.08433 R13 2.81247 0.00283 0.00000 0.00783 0.00777 2.82024 R14 2.63299 0.00402 0.00000 0.00617 0.00629 2.63928 R15 2.08148 0.00050 0.00000 0.00280 0.00280 2.08429 R16 2.80958 0.00255 0.00000 0.01116 0.01106 2.82064 R17 2.62693 0.00394 0.00000 0.01205 0.01218 2.63911 R18 2.12311 0.00088 0.00000 0.00334 0.00334 2.12645 R19 2.12565 0.00082 0.00000 0.00509 0.00509 2.13074 R20 2.87171 0.00253 0.00000 0.01104 0.01084 2.88255 R21 2.12204 0.00067 0.00000 0.00381 0.00381 2.12585 R22 2.12681 0.00073 0.00000 0.00356 0.00356 2.13037 R23 2.07607 0.00091 0.00000 0.00428 0.00428 2.08035 R24 2.63517 0.00295 0.00000 0.01494 0.01520 2.65036 R25 2.07590 0.00076 0.00000 0.00387 0.00387 2.07977 A1 1.88188 0.00082 0.00000 0.00538 0.00383 1.88571 A2 2.02541 0.00057 0.00000 0.00347 0.00346 2.02887 A3 1.90381 -0.00038 0.00000 -0.00158 -0.00289 1.90092 A4 2.35341 -0.00017 0.00000 -0.00017 -0.00018 2.35323 A5 2.02294 0.00047 0.00000 0.00610 0.00626 2.02920 A6 1.90363 -0.00037 0.00000 -0.00197 -0.00343 1.90020 A7 2.35614 -0.00009 0.00000 -0.00267 -0.00251 2.35363 A8 2.09214 0.00018 0.00000 0.01312 0.01293 2.10506 A9 1.86474 -0.00002 0.00000 0.00395 0.00334 1.86808 A10 1.74901 -0.00023 0.00000 -0.01460 -0.01435 1.73466 A11 2.19482 -0.00018 0.00000 0.00611 0.00584 2.20066 A12 1.57262 0.00012 0.00000 -0.01699 -0.01691 1.55571 A13 1.88588 0.00014 0.00000 -0.01036 -0.01043 1.87545 A14 1.86915 -0.00003 0.00000 -0.00010 -0.00042 1.86873 A15 2.09849 0.00021 0.00000 0.00786 0.00800 2.10649 A16 1.74823 -0.00040 0.00000 -0.01934 -0.01910 1.72913 A17 2.20448 -0.00020 0.00000 -0.00358 -0.00345 2.20103 A18 1.86406 0.00049 0.00000 0.01210 0.01200 1.87606 A19 1.55723 -0.00006 0.00000 -0.00191 -0.00191 1.55533 A20 1.70992 0.00016 0.00000 -0.00919 -0.00923 1.70069 A21 1.76524 -0.00087 0.00000 -0.02506 -0.02488 1.74037 A22 1.62858 0.00011 0.00000 -0.01190 -0.01176 1.61682 A23 2.01990 0.00004 0.00000 0.00091 0.00037 2.02027 A24 2.10123 -0.00018 0.00000 0.00449 0.00422 2.10545 A25 2.07595 0.00039 0.00000 0.01479 0.01436 2.09031 A26 1.70664 0.00007 0.00000 -0.00746 -0.00743 1.69921 A27 1.72015 -0.00047 0.00000 0.01712 0.01719 1.73734 A28 1.60638 0.00031 0.00000 0.00938 0.00937 1.61575 A29 2.02443 -0.00004 0.00000 -0.00577 -0.00578 2.01865 A30 2.10375 -0.00026 0.00000 0.00124 0.00129 2.10504 A31 2.09707 0.00033 0.00000 -0.00230 -0.00257 2.09451 A32 1.92159 -0.00026 0.00000 -0.00167 -0.00156 1.92003 A33 1.87820 0.00014 0.00000 -0.00319 -0.00317 1.87503 A34 1.98145 0.00013 0.00000 0.00119 0.00089 1.98234 A35 1.85160 -0.00002 0.00000 0.00332 0.00329 1.85489 A36 1.91653 0.00019 0.00000 0.00776 0.00779 1.92432 A37 1.90957 -0.00019 0.00000 -0.00759 -0.00746 1.90212 A38 1.98134 0.00004 0.00000 -0.00079 -0.00102 1.98031 A39 1.92718 -0.00014 0.00000 -0.00163 -0.00160 1.92558 A40 1.86571 0.00015 0.00000 0.00557 0.00567 1.87138 A41 1.91933 0.00003 0.00000 0.00461 0.00467 1.92401 A42 1.90634 -0.00003 0.00000 -0.00370 -0.00362 1.90272 A43 1.85912 -0.00005 0.00000 -0.00439 -0.00442 1.85470 A44 2.10925 -0.00015 0.00000 -0.00192 -0.00220 2.10705 A45 2.06514 -0.00027 0.00000 -0.00400 -0.00406 2.06109 A46 2.09875 0.00037 0.00000 0.00089 0.00059 2.09935 A47 2.06031 -0.00042 0.00000 0.00009 0.00006 2.06037 A48 2.11169 -0.00003 0.00000 -0.00335 -0.00364 2.10805 A49 2.10107 0.00039 0.00000 -0.00164 -0.00191 2.09917 D1 -3.05763 -0.00091 0.00000 -0.14124 -0.14137 3.08419 D2 0.05352 -0.00041 0.00000 -0.09429 -0.09430 -0.04078 D3 3.06412 0.00091 0.00000 0.13898 0.13919 -3.07988 D4 -0.04946 0.00044 0.00000 0.09558 0.09554 0.04608 D5 2.60498 0.00016 0.00000 0.09839 0.09841 2.70339 D6 -0.03722 0.00025 0.00000 0.05689 0.05671 0.01949 D7 -2.00162 0.00020 0.00000 0.07283 0.07277 -1.92885 D8 -0.57519 0.00080 0.00000 0.15795 0.15801 -0.41718 D9 3.06579 0.00090 0.00000 0.11646 0.11632 -3.10108 D10 1.10140 0.00084 0.00000 0.13239 0.13237 1.23377 D11 0.02616 -0.00030 0.00000 -0.06013 -0.06004 -0.03388 D12 -2.65590 -0.00020 0.00000 -0.06675 -0.06671 -2.72261 D13 1.96781 0.00007 0.00000 -0.05468 -0.05467 1.91314 D14 -3.07978 -0.00092 0.00000 -0.11555 -0.11546 3.08794 D15 0.52134 -0.00081 0.00000 -0.12217 -0.12213 0.39921 D16 -1.13814 -0.00055 0.00000 -0.11011 -0.11008 -1.24822 D17 0.00651 0.00003 0.00000 0.00201 0.00202 0.00853 D18 2.65255 0.00006 0.00000 0.01314 0.01313 2.66568 D19 -1.85409 0.00028 0.00000 0.01879 0.01874 -1.83535 D20 -2.59791 0.00000 0.00000 -0.04516 -0.04517 -2.64308 D21 0.04813 0.00003 0.00000 -0.03404 -0.03406 0.01407 D22 1.82468 0.00025 0.00000 -0.02838 -0.02845 1.79622 D23 1.87516 -0.00018 0.00000 -0.01712 -0.01705 1.85811 D24 -1.76199 -0.00015 0.00000 -0.00599 -0.00594 -1.76793 D25 0.01456 0.00007 0.00000 -0.00033 -0.00033 0.01423 D26 -1.19432 -0.00003 0.00000 -0.00232 -0.00259 -1.19691 D27 0.87075 -0.00017 0.00000 -0.01075 -0.01105 0.85970 D28 2.97145 0.00011 0.00000 -0.00313 -0.00333 2.96812 D29 0.90746 0.00015 0.00000 0.00594 0.00590 0.91336 D30 2.97253 0.00001 0.00000 -0.00249 -0.00256 2.96997 D31 -1.20995 0.00029 0.00000 0.00513 0.00515 -1.20479 D32 3.14084 0.00004 0.00000 0.00285 0.00291 -3.13944 D33 -1.07727 -0.00010 0.00000 -0.00559 -0.00555 -1.08283 D34 1.02343 0.00018 0.00000 0.00203 0.00217 1.02559 D35 1.17521 -0.00002 0.00000 -0.00073 -0.00044 1.17477 D36 -0.88244 0.00012 0.00000 0.00305 0.00340 -0.87904 D37 -2.99267 -0.00022 0.00000 0.00130 0.00161 -2.99107 D38 3.12083 -0.00005 0.00000 -0.00472 -0.00486 3.11597 D39 1.06317 0.00009 0.00000 -0.00093 -0.00102 1.06215 D40 -1.04706 -0.00025 0.00000 -0.00268 -0.00281 -1.04987 D41 -0.92983 -0.00018 0.00000 -0.00661 -0.00662 -0.93645 D42 -2.98748 -0.00005 0.00000 -0.00283 -0.00278 -2.99026 D43 1.18547 -0.00038 0.00000 -0.00458 -0.00457 1.18090 D44 1.11550 -0.00009 0.00000 0.01979 0.01965 1.13515 D45 -1.04906 -0.00005 0.00000 0.01556 0.01548 -1.03358 D46 -3.06455 -0.00001 0.00000 0.01850 0.01838 -3.04617 D47 2.94085 -0.00037 0.00000 -0.00431 -0.00436 2.93649 D48 0.77629 -0.00033 0.00000 -0.00854 -0.00853 0.76776 D49 -1.23920 -0.00028 0.00000 -0.00560 -0.00563 -1.24483 D50 -0.63238 0.00019 0.00000 0.04439 0.04446 -0.58792 D51 -2.79695 0.00023 0.00000 0.04016 0.04030 -2.75665 D52 1.47075 0.00027 0.00000 0.04309 0.04319 1.51394 D53 -1.21100 0.00063 0.00000 0.01504 0.01498 -1.19602 D54 1.77879 0.00017 0.00000 -0.02159 -0.02160 1.75719 D55 -2.97801 0.00040 0.00000 0.03228 0.03227 -2.94574 D56 0.01177 -0.00006 0.00000 -0.00436 -0.00430 0.00747 D57 0.61574 -0.00024 0.00000 -0.01800 -0.01817 0.59757 D58 -2.67766 -0.00070 0.00000 -0.05464 -0.05475 -2.73241 D59 0.97023 0.00010 0.00000 0.02598 0.02600 0.99623 D60 2.98086 0.00001 0.00000 0.02728 0.02734 3.00820 D61 -1.18641 -0.00005 0.00000 0.01622 0.01630 -1.17011 D62 -0.82825 0.00028 0.00000 0.02690 0.02692 -0.80133 D63 1.18238 0.00020 0.00000 0.02820 0.02826 1.21064 D64 -2.98490 0.00014 0.00000 0.01714 0.01723 -2.96767 D65 2.67042 0.00026 0.00000 0.04688 0.04687 2.71729 D66 -1.60214 0.00017 0.00000 0.04818 0.04821 -1.55393 D67 0.51377 0.00011 0.00000 0.03712 0.03718 0.55095 D68 -1.80742 0.00013 0.00000 0.05318 0.05315 -1.75427 D69 1.18275 -0.00018 0.00000 0.01552 0.01561 1.19836 D70 -0.05733 0.00037 0.00000 0.05032 0.05033 -0.00701 D71 2.93284 0.00005 0.00000 0.01266 0.01279 2.94563 D72 2.71087 0.00045 0.00000 0.02794 0.02788 2.73876 D73 -0.58214 0.00014 0.00000 -0.00972 -0.00966 -0.59180 D74 0.07641 -0.00021 0.00000 -0.05197 -0.05190 0.02451 D75 2.24523 -0.00034 0.00000 -0.05114 -0.05113 2.19409 D76 -2.00362 -0.00040 0.00000 -0.05595 -0.05591 -2.05953 D77 -2.08300 -0.00011 0.00000 -0.05658 -0.05650 -2.13950 D78 0.08582 -0.00024 0.00000 -0.05574 -0.05574 0.03008 D79 2.12016 -0.00030 0.00000 -0.06056 -0.06052 2.05964 D80 2.17465 -0.00008 0.00000 -0.06064 -0.06059 2.11406 D81 -1.93972 -0.00021 0.00000 -0.05980 -0.05982 -1.99954 D82 0.09462 -0.00027 0.00000 -0.06461 -0.06460 0.03002 D83 0.00261 -0.00001 0.00000 0.00241 0.00235 0.00496 D84 -2.98814 0.00049 0.00000 0.03898 0.03889 -2.94924 D85 2.99372 -0.00037 0.00000 -0.03526 -0.03527 2.95846 D86 0.00298 0.00013 0.00000 0.00130 0.00128 0.00426 Item Value Threshold Converged? Maximum Force 0.004018 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.166415 0.001800 NO RMS Displacement 0.029559 0.001200 NO Predicted change in Energy=-1.113631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.046229 0.017338 0.304535 2 6 0 1.414847 -1.130661 -0.220014 3 8 0 1.891622 -2.205835 0.106814 4 6 0 1.409891 1.153035 -0.239339 5 8 0 1.884313 2.235606 0.065070 6 6 0 0.289624 -0.704592 -1.096166 7 1 0 -0.066289 -1.353656 -1.899946 8 6 0 0.281899 0.706093 -1.102230 9 1 0 -0.092319 1.344649 -1.906288 10 6 0 -1.386077 -1.362206 0.132180 11 6 0 -1.376245 1.354668 0.138930 12 1 0 -1.210332 2.440588 0.040124 13 1 0 -1.223833 -2.447979 0.025702 14 6 0 -0.961195 0.753189 1.440417 15 1 0 0.059820 1.127646 1.729455 16 1 0 -1.671865 1.132106 2.229540 17 6 0 -0.984520 -0.772011 1.442789 18 1 0 0.015253 -1.175980 1.763386 19 1 0 -1.729506 -1.126822 2.210904 20 6 0 -2.314524 0.702686 -0.664137 21 1 0 -2.907847 1.262410 -1.403460 22 6 0 -2.317762 -0.699809 -0.670201 23 1 0 -2.910380 -1.250043 -1.416718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.411274 0.000000 3 O 2.237296 1.220709 0.000000 4 C 1.410862 2.283783 3.410849 0.000000 5 O 2.237024 3.410780 4.441643 1.220533 0.000000 6 C 2.359833 1.488390 2.503456 2.332366 3.540660 7 H 3.346952 2.250703 2.930309 3.349660 4.533093 8 C 2.359286 2.331425 3.540102 1.488860 2.503942 9 H 3.350057 3.352943 4.538120 2.252126 2.930380 10 C 3.703184 2.832460 3.384622 3.779140 4.862531 11 C 3.678207 3.754450 4.832925 2.818919 3.378276 12 H 4.067831 4.439939 5.587111 2.932825 3.101527 13 H 4.104734 2.959448 3.125903 4.469234 5.621218 14 C 3.297925 3.457094 4.321213 2.933174 3.490854 15 H 2.684959 3.276656 4.135282 2.387360 2.706757 16 H 4.332733 4.544031 5.324120 3.948800 4.306860 17 C 3.332286 2.941174 3.480355 3.502650 4.378821 18 H 2.770762 2.427919 2.706583 3.373460 4.244595 19 H 4.381726 3.974460 4.324816 4.588819 5.382399 20 C 4.519314 4.179308 5.171608 3.775518 4.528998 21 H 5.386123 5.080652 6.111020 4.473255 5.105731 22 C 4.528667 3.784267 4.537707 4.184982 5.178293 23 H 5.397865 4.489315 5.127760 5.081905 6.110199 6 7 8 9 10 6 C 0.000000 7 H 1.092711 0.000000 8 C 1.410720 2.236102 0.000000 9 H 2.236418 2.698438 1.092841 0.000000 10 C 2.179280 2.423107 2.929808 3.627151 0.000000 11 C 2.922522 3.634284 2.170385 2.414847 2.716900 12 H 3.665131 4.412368 2.557381 2.497910 3.807965 13 H 2.566814 2.499114 3.672551 4.404195 1.102980 14 C 3.181813 4.049404 2.830646 3.507877 2.523273 15 H 3.375506 4.398330 2.871492 3.645389 3.292608 16 H 4.275655 5.080309 3.885791 4.432292 3.271420 17 C 2.841528 3.515016 3.204018 4.061107 1.492406 18 H 2.911104 3.668544 3.438758 4.453274 2.158527 19 H 3.897676 4.440364 4.287445 5.073443 2.120010 20 C 2.991433 3.287906 2.633126 2.625500 2.399982 21 H 3.766610 3.894195 3.251878 2.861258 3.400380 22 C 2.641955 2.647436 2.986880 3.265014 1.396647 23 H 3.261947 2.886711 3.757130 3.861810 2.176044 11 12 13 14 15 11 C 0.000000 12 H 1.102956 0.000000 13 H 3.807384 4.888607 0.000000 14 C 1.492619 2.206854 3.509683 0.000000 15 H 2.154900 2.488161 4.163608 1.125270 0.000000 16 H 2.123105 2.592042 4.227841 1.127539 1.802453 17 C 2.525126 3.512727 2.207776 1.525380 2.186668 18 H 3.313503 4.189422 2.484524 2.186196 2.304307 19 H 3.252024 4.208116 2.603127 2.172187 2.918237 20 C 1.396554 2.176126 3.404729 2.502638 3.398144 21 H 2.175611 2.520634 4.318032 3.483733 4.317449 22 C 2.400421 3.404858 2.176479 2.899343 3.840682 23 H 3.399725 4.316632 2.521918 3.996935 4.936993 16 17 18 19 20 16 H 0.000000 17 C 2.171884 0.000000 18 H 2.896709 1.124952 0.000000 19 H 2.259740 1.127341 1.801908 0.000000 20 C 2.995126 2.895303 3.853585 3.457630 0.000000 21 H 3.839704 3.992392 4.951684 4.490050 1.100873 22 C 3.490215 2.499496 3.404709 2.971389 1.402512 23 H 4.528108 3.480551 4.321791 3.816974 2.175908 21 22 23 21 H 0.000000 22 C 2.176275 0.000000 23 H 2.512490 1.100564 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 8 0 -2.055674 0.019077 0.297952 2 6 0 -1.406813 1.151532 -0.238909 3 8 0 -1.868978 2.237262 0.073699 4 6 0 -1.434329 -1.132070 -0.230559 5 8 0 -1.924811 -2.204013 0.085772 6 6 0 -0.285771 0.698907 -1.107068 7 1 0 0.081183 1.333037 -1.917773 8 6 0 -0.298119 -0.711715 -1.096025 9 1 0 0.068807 -1.365243 -1.891367 10 6 0 1.396311 1.347515 0.117338 11 6 0 1.347782 -1.368662 0.156972 12 1 0 1.166651 -2.453235 0.070919 13 1 0 1.249786 2.434111 -0.002681 14 6 0 0.938364 -0.745583 1.450054 15 1 0 -0.088537 -1.101955 1.741096 16 1 0 1.641761 -1.124946 2.245453 17 6 0 0.983397 0.779048 1.434009 18 1 0 -0.011253 1.201047 1.747231 19 1 0 1.731602 1.132542 2.199599 20 6 0 2.297082 -0.739881 -0.651624 21 1 0 2.884064 -1.316917 -1.382653 22 6 0 2.320302 0.662250 -0.674668 23 1 0 2.922399 1.194900 -1.426336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161551 0.8807376 0.6750676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3644770713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.501894778842E-01 A.U. after 15 cycles Convg = 0.6622D-08 -V/T = 0.9989 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 8 0.000348986 -0.000202881 -0.000698824 2 6 0.000413855 0.001553273 -0.000905125 3 8 -0.000616307 0.001114087 0.000597941 4 6 0.000102865 -0.002018097 -0.001062716 5 8 -0.000538325 -0.000737089 0.000602991 6 6 0.000675659 0.002937859 -0.000075557 7 1 0.000140368 0.000177288 0.000279616 8 6 0.001107216 -0.002787889 -0.000593316 9 1 0.000784551 -0.000282504 -0.000125005 10 6 -0.003503077 0.002831413 0.000234982 11 6 -0.003636561 -0.002890500 0.000652806 12 1 -0.000461584 -0.000581039 -0.000060866 13 1 -0.000299964 0.000786918 -0.000149732 14 6 -0.001232573 -0.000955485 -0.001353792 15 1 -0.000967959 -0.000800108 0.000190391 16 1 0.000622736 -0.000276848 -0.000896362 17 6 -0.000903789 0.001347839 -0.001795479 18 1 -0.000647731 0.000738205 -0.000598551 19 1 0.000556919 0.000213262 -0.000586003 20 6 0.003604640 -0.002586602 0.001941160 21 1 0.000149185 -0.000631977 0.001241642 22 6 0.004241575 0.002547669 0.002003203 23 1 0.000059317 0.000503206 0.001156597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241575 RMS 0.001454085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005520184 RMS 0.001027068 Search for a saddle point. Step number 9 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 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08897 0.00174 0.00672 0.00838 0.01183 Eigenvalues --- 0.01362 0.01991 0.02132 0.02325 0.02485 Eigenvalues --- 0.02887 0.03041 0.03184 0.03713 0.03738 Eigenvalues --- 0.04159 0.04944 0.05096 0.05149 0.05348 Eigenvalues --- 0.06525 0.07101 0.07193 0.07543 0.08254 Eigenvalues --- 0.08714 0.08721 0.09077 0.09793 0.10466 Eigenvalues --- 0.11836 0.12983 0.13069 0.14794 0.15519 Eigenvalues --- 0.15708 0.20114 0.22405 0.24996 0.25023 Eigenvalues --- 0.27668 0.30219 0.31050 0.31103 0.31136 Eigenvalues --- 0.31151 0.31346 0.31841 0.33376 0.33463 Eigenvalues --- 0.33603 0.33804 0.33811 0.34311 0.34314 Eigenvalues --- 0.34738 0.37302 0.41187 0.43109 0.46883 Eigenvalues --- 0.52284 0.94845 0.95073 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.57254 0.55761 -0.16757 -0.15281 -0.15165 D18 D20 D12 D5 D8 1 0.13915 -0.13790 -0.12424 0.12258 0.11700 RFO step: Lambda0=1.478523838D-04 Lambda=-5.97753712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01502791 RMS(Int)= 0.00015709 Iteration 2 RMS(Cart)= 0.00020275 RMS(Int)= 0.00002899 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66692 -0.00173 0.00000 -0.00265 -0.00265 2.66427 R2 2.66614 -0.00150 0.00000 -0.00219 -0.00221 2.66393 R3 2.30681 -0.00106 0.00000 -0.00019 -0.00019 2.30661 R4 2.81265 -0.00063 0.00000 -0.00069 -0.00067 2.81198 R5 2.30647 -0.00071 0.00000 0.00014 0.00014 2.30661 R6 2.81354 -0.00091 0.00000 -0.00130 -0.00131 2.81223 R7 2.06493 -0.00036 0.00000 -0.00038 -0.00038 2.06454 R8 2.66587 -0.00408 0.00000 -0.00143 -0.00144 2.66443 R9 4.11824 0.00085 0.00000 -0.01261 -0.01260 4.10564 R10 2.06517 -0.00034 0.00000 -0.00064 -0.00064 2.06453 R11 4.10143 0.00200 0.00000 0.00228 0.00226 4.10370 R12 2.08433 -0.00080 0.00000 -0.00136 -0.00136 2.08297 R13 2.82024 -0.00335 0.00000 -0.00455 -0.00455 2.81569 R14 2.63928 -0.00552 0.00000 -0.00392 -0.00390 2.63538 R15 2.08429 -0.00064 0.00000 -0.00126 -0.00126 2.08303 R16 2.82064 -0.00305 0.00000 -0.00480 -0.00481 2.81583 R17 2.63911 -0.00515 0.00000 -0.00370 -0.00370 2.63540 R18 2.12645 -0.00110 0.00000 -0.00205 -0.00205 2.12440 R19 2.13074 -0.00111 0.00000 -0.00233 -0.00233 2.12841 R20 2.88255 -0.00377 0.00000 -0.00528 -0.00529 2.87726 R21 2.12585 -0.00101 0.00000 -0.00155 -0.00155 2.12430 R22 2.13037 -0.00083 0.00000 -0.00183 -0.00183 2.12854 R23 2.08035 -0.00124 0.00000 -0.00239 -0.00239 2.07796 R24 2.65036 -0.00487 0.00000 -0.01025 -0.01022 2.64014 R25 2.07977 -0.00107 0.00000 -0.00183 -0.00183 2.07793 A1 1.88571 -0.00133 0.00000 -0.00210 -0.00223 1.88348 A2 2.02887 -0.00085 0.00000 -0.00273 -0.00275 2.02612 A3 1.90092 0.00068 0.00000 0.00233 0.00224 1.90316 A4 2.35323 0.00017 0.00000 0.00069 0.00067 2.35391 A5 2.02920 -0.00072 0.00000 -0.00277 -0.00276 2.02645 A6 1.90020 0.00073 0.00000 0.00311 0.00297 1.90317 A7 2.35363 -0.00001 0.00000 -0.00008 -0.00007 2.35357 A8 2.10506 0.00001 0.00000 -0.00234 -0.00237 2.10269 A9 1.86808 -0.00004 0.00000 -0.00061 -0.00064 1.86744 A10 1.73466 0.00043 0.00000 0.00244 0.00247 1.73713 A11 2.20066 0.00002 0.00000 -0.00214 -0.00213 2.19853 A12 1.55571 -0.00006 0.00000 0.00730 0.00732 1.56303 A13 1.87545 -0.00031 0.00000 -0.00001 -0.00005 1.87540 A14 1.86873 -0.00002 0.00000 -0.00128 -0.00135 1.86738 A15 2.10649 -0.00002 0.00000 -0.00414 -0.00422 2.10227 A16 1.72913 0.00050 0.00000 0.00761 0.00765 1.73678 A17 2.20103 -0.00002 0.00000 -0.00274 -0.00275 2.19828 A18 1.87606 -0.00073 0.00000 -0.00124 -0.00128 1.87478 A19 1.55533 0.00037 0.00000 0.00983 0.00987 1.56519 A20 1.70069 -0.00043 0.00000 0.00046 0.00046 1.70115 A21 1.74037 0.00086 0.00000 0.00182 0.00181 1.74218 A22 1.61682 -0.00017 0.00000 0.00119 0.00120 1.61802 A23 2.02027 0.00011 0.00000 0.00242 0.00243 2.02270 A24 2.10545 0.00026 0.00000 -0.00257 -0.00257 2.10288 A25 2.09031 -0.00047 0.00000 -0.00126 -0.00127 2.08903 A26 1.69921 -0.00021 0.00000 0.00220 0.00220 1.70141 A27 1.73734 0.00089 0.00000 0.00493 0.00492 1.74226 A28 1.61575 -0.00032 0.00000 0.00232 0.00235 1.61810 A29 2.01865 0.00004 0.00000 0.00379 0.00378 2.02242 A30 2.10504 0.00026 0.00000 -0.00239 -0.00240 2.10264 A31 2.09451 -0.00043 0.00000 -0.00508 -0.00512 2.08939 A32 1.92003 0.00056 0.00000 0.00408 0.00410 1.92413 A33 1.87503 0.00002 0.00000 -0.00181 -0.00178 1.87325 A34 1.98234 -0.00044 0.00000 -0.00102 -0.00110 1.98124 A35 1.85489 -0.00009 0.00000 -0.00013 -0.00014 1.85475 A36 1.92432 -0.00015 0.00000 -0.00388 -0.00385 1.92047 A37 1.90212 0.00013 0.00000 0.00288 0.00290 1.90501 A38 1.98031 0.00007 0.00000 0.00092 0.00084 1.98116 A39 1.92558 0.00012 0.00000 -0.00154 -0.00152 1.92406 A40 1.87138 -0.00014 0.00000 0.00160 0.00161 1.87299 A41 1.92401 -0.00011 0.00000 -0.00356 -0.00354 1.92047 A42 1.90272 -0.00009 0.00000 0.00237 0.00239 1.90510 A43 1.85470 0.00015 0.00000 0.00042 0.00042 1.85512 A44 2.10705 -0.00014 0.00000 0.00022 0.00016 2.10720 A45 2.06109 0.00054 0.00000 0.00053 0.00049 2.06158 A46 2.09935 -0.00033 0.00000 0.00253 0.00247 2.10181 A47 2.06037 0.00058 0.00000 0.00113 0.00112 2.06148 A48 2.10805 -0.00020 0.00000 -0.00072 -0.00079 2.10725 A49 2.09917 -0.00029 0.00000 0.00271 0.00264 2.10181 D1 3.08419 0.00047 0.00000 0.03939 0.03936 3.12355 D2 -0.04078 0.00024 0.00000 0.02483 0.02483 -0.01595 D3 -3.07988 -0.00050 0.00000 -0.04389 -0.04389 -3.12378 D4 0.04608 -0.00026 0.00000 -0.02975 -0.02977 0.01631 D5 2.70339 -0.00012 0.00000 -0.02042 -0.02042 2.68297 D6 0.01949 -0.00011 0.00000 -0.01004 -0.01005 0.00943 D7 -1.92885 0.00007 0.00000 -0.01081 -0.01079 -1.93964 D8 -0.41718 -0.00039 0.00000 -0.03879 -0.03879 -0.45597 D9 -3.10108 -0.00038 0.00000 -0.02840 -0.02843 -3.12951 D10 1.23377 -0.00020 0.00000 -0.02918 -0.02916 1.20461 D11 -0.03388 0.00016 0.00000 0.02343 0.02347 -0.01041 D12 -2.72261 0.00028 0.00000 0.04009 0.04008 -2.68253 D13 1.91314 -0.00045 0.00000 0.02470 0.02469 1.93783 D14 3.08794 0.00045 0.00000 0.04129 0.04133 3.12927 D15 0.39921 0.00058 0.00000 0.05795 0.05794 0.45715 D16 -1.24822 -0.00015 0.00000 0.04257 0.04255 -1.20567 D17 0.00853 -0.00004 0.00000 -0.00796 -0.00795 0.00058 D18 2.66568 -0.00017 0.00000 -0.02622 -0.02620 2.63948 D19 -1.83535 -0.00029 0.00000 -0.01548 -0.01548 -1.85082 D20 -2.64308 -0.00002 0.00000 0.00320 0.00319 -2.63989 D21 0.01407 -0.00016 0.00000 -0.01506 -0.01507 -0.00100 D22 1.79622 -0.00027 0.00000 -0.00433 -0.00434 1.79189 D23 1.85811 0.00030 0.00000 -0.00546 -0.00546 1.85265 D24 -1.76793 0.00016 0.00000 -0.02372 -0.02371 -1.79164 D25 0.01423 0.00005 0.00000 -0.01299 -0.01298 0.00124 D26 -1.19691 -0.00017 0.00000 0.00762 0.00761 -1.18930 D27 0.85970 0.00003 0.00000 0.01070 0.01070 0.87039 D28 2.96812 -0.00035 0.00000 0.00996 0.00995 2.97806 D29 0.91336 -0.00014 0.00000 0.00678 0.00678 0.92014 D30 2.96997 0.00007 0.00000 0.00986 0.00987 2.97984 D31 -1.20479 -0.00032 0.00000 0.00912 0.00912 -1.19567 D32 -3.13944 -0.00021 0.00000 0.00731 0.00733 -3.13210 D33 -1.08283 0.00000 0.00000 0.01038 0.01042 -1.07241 D34 1.02559 -0.00039 0.00000 0.00964 0.00967 1.03526 D35 1.17477 0.00024 0.00000 0.01292 0.01296 1.18773 D36 -0.87904 0.00004 0.00000 0.00726 0.00728 -0.87176 D37 -2.99107 0.00042 0.00000 0.01119 0.01123 -2.97983 D38 3.11597 0.00020 0.00000 0.01421 0.01418 3.13015 D39 1.06215 0.00000 0.00000 0.00855 0.00850 1.07065 D40 -1.04987 0.00038 0.00000 0.01248 0.01245 -1.03742 D41 -0.93645 0.00016 0.00000 0.01480 0.01478 -0.92167 D42 -2.99026 -0.00004 0.00000 0.00914 0.00910 -2.98116 D43 1.18090 0.00034 0.00000 0.01307 0.01305 1.19395 D44 1.13515 0.00031 0.00000 0.01490 0.01491 1.15006 D45 -1.03358 0.00030 0.00000 0.02012 0.02013 -1.01345 D46 -3.04617 0.00014 0.00000 0.01953 0.01953 -3.02664 D47 2.93649 0.00030 0.00000 0.01710 0.01711 2.95360 D48 0.76776 0.00030 0.00000 0.02232 0.02233 0.79009 D49 -1.24483 0.00014 0.00000 0.02173 0.02173 -1.22310 D50 -0.58792 0.00011 0.00000 0.01272 0.01273 -0.57520 D51 -2.75665 0.00011 0.00000 0.01794 0.01795 -2.73870 D52 1.51394 -0.00006 0.00000 0.01735 0.01734 1.53129 D53 -1.19602 -0.00069 0.00000 -0.00030 -0.00029 -1.19631 D54 1.75719 -0.00022 0.00000 0.01864 0.01863 1.77582 D55 -2.94574 -0.00012 0.00000 -0.00117 -0.00116 -2.94690 D56 0.00747 0.00035 0.00000 0.01777 0.01776 0.02523 D57 0.59757 0.00013 0.00000 0.00231 0.00231 0.59988 D58 -2.73241 0.00060 0.00000 0.02124 0.02123 -2.71118 D59 0.99623 -0.00015 0.00000 0.01407 0.01408 1.01031 D60 3.00820 0.00004 0.00000 0.01504 0.01506 3.02326 D61 -1.17011 -0.00006 0.00000 0.01677 0.01678 -1.15333 D62 -0.80133 -0.00039 0.00000 0.00786 0.00784 -0.79349 D63 1.21064 -0.00020 0.00000 0.00882 0.00882 1.21946 D64 -2.96767 -0.00030 0.00000 0.01055 0.01054 -2.95713 D65 2.71729 -0.00010 0.00000 0.01853 0.01851 2.73580 D66 -1.55393 0.00009 0.00000 0.01949 0.01949 -1.53444 D67 0.55095 -0.00001 0.00000 0.02122 0.02121 0.57216 D68 -1.75427 0.00012 0.00000 -0.02094 -0.02095 -1.77523 D69 1.19836 0.00052 0.00000 -0.00110 -0.00112 1.19724 D70 -0.00701 -0.00029 0.00000 -0.01731 -0.01732 -0.02433 D71 2.94563 0.00011 0.00000 0.00253 0.00251 2.94814 D72 2.73876 -0.00066 0.00000 -0.02722 -0.02719 2.71156 D73 -0.59180 -0.00026 0.00000 -0.00737 -0.00736 -0.59916 D74 0.02451 -0.00007 0.00000 -0.02256 -0.02256 0.00195 D75 2.19409 0.00006 0.00000 -0.02668 -0.02668 2.16741 D76 -2.05953 0.00012 0.00000 -0.02681 -0.02680 -2.08633 D77 -2.13950 -0.00036 0.00000 -0.02417 -0.02417 -2.16368 D78 0.03008 -0.00023 0.00000 -0.02830 -0.02830 0.00178 D79 2.05964 -0.00017 0.00000 -0.02842 -0.02842 2.03122 D80 2.11406 -0.00024 0.00000 -0.02349 -0.02350 2.09056 D81 -1.99954 -0.00011 0.00000 -0.02762 -0.02763 -2.02717 D82 0.03002 -0.00005 0.00000 -0.02774 -0.02775 0.00227 D83 0.00496 0.00001 0.00000 -0.00474 -0.00474 0.00022 D84 -2.94924 -0.00047 0.00000 -0.02319 -0.02321 -2.97246 D85 2.95846 0.00043 0.00000 0.01475 0.01477 2.97323 D86 0.00426 -0.00005 0.00000 -0.00370 -0.00370 0.00055 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.070948 0.001800 NO RMS Displacement 0.015051 0.001200 NO Predicted change in Energy=-2.356991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068574 0.001192 0.279937 2 6 0 1.417700 -1.139049 -0.233824 3 8 0 1.877451 -2.217817 0.104952 4 6 0 1.417896 1.140802 -0.234982 5 8 0 1.877324 2.220079 0.102614 6 6 0 0.287497 -0.704517 -1.098737 7 1 0 -0.070115 -1.346433 -1.907212 8 6 0 0.287236 0.705440 -1.099103 9 1 0 -0.069869 1.346579 -1.908410 10 6 0 -1.379310 -1.356109 0.133100 11 6 0 -1.377816 1.355461 0.134124 12 1 0 -1.217792 2.441160 0.030715 13 1 0 -1.219260 -2.441627 0.028166 14 6 0 -0.975048 0.760171 1.439391 15 1 0 0.036081 1.143771 1.746414 16 1 0 -1.702143 1.130644 2.215697 17 6 0 -0.977321 -0.762411 1.439249 18 1 0 0.032062 -1.149060 1.747988 19 1 0 -1.707298 -1.130974 2.213853 20 6 0 -2.312642 0.699007 -0.665918 21 1 0 -2.919104 1.256503 -1.394298 22 6 0 -2.313343 -0.698097 -0.666568 23 1 0 -2.919955 -1.254295 -1.395798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409871 0.000000 3 O 2.234088 1.220608 0.000000 4 C 1.409693 2.279851 3.406915 0.000000 5 O 2.234162 3.407078 4.437897 1.220608 0.000000 6 C 2.360297 1.488036 2.503378 2.330038 3.538934 7 H 3.342709 2.248739 2.932768 3.346172 4.533424 8 C 2.360271 2.329978 3.538922 1.488166 2.503325 9 H 3.342434 3.345959 4.533278 2.248588 2.932367 10 C 3.708332 2.829313 3.368950 3.767547 4.836912 11 C 3.705793 3.764687 4.833831 2.828130 3.368158 12 H 4.100702 4.453503 5.593935 2.950996 3.103835 13 H 4.103731 2.952779 3.105738 4.456191 5.596953 14 C 3.344251 3.483091 4.334269 2.945265 3.471935 15 H 2.754464 3.322872 4.169570 2.415647 2.692712 16 H 4.386472 4.570020 5.336753 3.967440 4.297043 17 C 3.347323 2.945701 3.471063 3.487454 4.339451 18 H 2.761455 2.418196 2.692075 3.331092 4.178917 19 H 4.390790 3.969484 4.298734 4.574341 5.341947 20 C 4.536148 4.180981 5.163234 3.781243 4.523286 21 H 5.408863 5.088539 6.109467 4.490764 5.116145 22 C 4.537187 3.781849 4.524107 4.182099 5.164211 23 H 5.410153 4.492072 5.118176 5.089296 6.109861 6 7 8 9 10 6 C 0.000000 7 H 1.092509 0.000000 8 C 1.409957 2.234038 0.000000 9 H 2.233892 2.693012 1.092502 0.000000 10 C 2.172611 2.424244 2.923300 3.631380 0.000000 11 C 2.921766 3.630064 2.171582 2.425437 2.711570 12 H 3.665629 4.406652 2.560140 2.505202 3.802081 13 H 2.560816 2.503133 3.666647 4.407032 1.102259 14 C 3.190834 4.056654 2.835544 3.517242 2.519616 15 H 3.402096 4.422825 2.890014 3.661979 3.294770 16 H 4.279247 5.079154 3.889258 4.440631 3.259658 17 C 2.836281 3.516093 3.193262 4.059326 1.489999 18 H 2.892526 3.661951 3.407376 4.428075 2.154693 19 H 3.890286 4.439591 4.280918 5.080599 2.118441 20 C 2.986291 3.279263 2.635727 2.644460 2.394377 21 H 3.770310 3.892954 3.266714 2.896647 3.395534 22 C 2.636508 2.644165 2.986638 3.279640 1.394586 23 H 3.267759 2.896829 3.770234 3.892339 2.172898 11 12 13 14 15 11 C 0.000000 12 H 1.102290 0.000000 13 H 3.801873 4.882788 0.000000 14 C 1.490072 2.206585 3.507521 0.000000 15 H 2.154854 2.489787 4.169332 1.124186 0.000000 16 H 2.118650 2.593491 4.216585 1.126308 1.800506 17 C 2.519748 3.507800 2.206685 1.522583 2.180564 18 H 3.296200 4.171431 2.488840 2.180519 2.292834 19 H 3.258249 4.214955 2.594845 2.170808 2.903847 20 C 1.394596 2.172347 3.397178 2.495040 3.396124 21 H 2.172886 2.515658 4.311500 3.472102 4.313919 22 C 2.394455 3.397258 2.172457 2.890094 3.838587 23 H 3.395538 4.311460 2.515908 3.984850 4.935824 16 17 18 19 20 16 H 0.000000 17 C 2.170690 0.000000 18 H 2.902287 1.124131 0.000000 19 H 2.261624 1.126373 1.800759 0.000000 20 C 2.977032 2.889732 3.839262 3.465306 0.000000 21 H 3.811679 3.984410 4.936606 4.493024 1.099607 22 C 3.467753 2.494706 3.396230 2.975147 1.397103 23 H 4.495987 3.471782 4.313800 3.809898 2.171852 21 22 23 21 H 0.000000 22 C 2.171864 0.000000 23 H 2.510799 1.099596 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 8 0 -2.076753 0.002153 0.274470 2 6 0 -1.423400 1.141070 -0.239081 3 8 0 -1.882308 2.220751 0.097928 4 6 0 -1.426679 -1.138779 -0.238280 5 8 0 -1.888183 -2.217142 0.099404 6 6 0 -0.292210 0.704265 -1.101555 7 1 0 0.067745 1.345000 -1.909928 8 6 0 -0.293856 -0.705691 -1.100709 9 1 0 0.063857 -1.348009 -1.908811 10 6 0 1.373226 1.354666 0.132763 11 6 0 1.368061 -1.356898 0.136114 12 1 0 1.206757 -2.442468 0.033347 13 1 0 1.214838 2.440308 0.026604 14 6 0 0.963718 -0.759939 1.440132 15 1 0 -0.048487 -1.141907 1.745637 16 1 0 1.688894 -1.130726 2.218082 17 6 0 0.968052 0.762637 1.438686 18 1 0 -0.041369 1.150916 1.745248 19 1 0 1.697113 1.130880 2.214303 20 6 0 2.305233 -0.702398 -0.662783 21 1 0 2.912268 -1.261341 -1.389575 22 6 0 2.307826 0.694702 -0.664633 23 1 0 2.916519 1.249451 -1.393232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194628 0.8808289 0.6754686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5257509252 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504188577481E-01 A.U. after 15 cycles Convg = 0.2615D-08 -V/T = 0.9989 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 8 -0.000077769 -0.000042544 -0.000098580 2 6 0.000128302 -0.000021631 0.000136375 3 8 -0.000068522 0.000162231 -0.000066641 4 6 0.000017818 0.000053238 0.000148283 5 8 -0.000030785 -0.000163613 -0.000073838 6 6 0.000113500 0.000327556 -0.000097016 7 1 -0.000004799 -0.000064979 0.000042056 8 6 0.000197644 -0.000381087 -0.000130971 9 1 -0.000070305 0.000085809 0.000059707 10 6 -0.000509614 0.000362302 -0.000009570 11 6 -0.000478869 -0.000307433 0.000020336 12 1 -0.000013434 -0.000053094 0.000050233 13 1 -0.000032812 0.000047105 0.000060335 14 6 -0.000034749 -0.000182810 -0.000204285 15 1 -0.000105861 -0.000075042 -0.000049277 16 1 0.000049822 -0.000045303 -0.000115647 17 6 -0.000014519 0.000188774 -0.000213069 18 1 -0.000078266 0.000069024 -0.000039977 19 1 0.000094905 0.000058069 -0.000121697 20 6 0.000379245 0.000158964 0.000339099 21 1 0.000047062 -0.000114081 0.000033518 22 6 0.000453401 -0.000172382 0.000296804 23 1 0.000038605 0.000110927 0.000033824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509614 RMS 0.000174487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000629247 RMS 0.000103380 Search for a saddle point. Step number 10 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 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07899 0.00182 0.00685 0.00819 0.01179 Eigenvalues --- 0.01392 0.02007 0.02128 0.02331 0.02485 Eigenvalues --- 0.02850 0.03065 0.03124 0.03721 0.03765 Eigenvalues --- 0.04087 0.04986 0.05113 0.05160 0.05348 Eigenvalues --- 0.06340 0.07060 0.07070 0.07522 0.08265 Eigenvalues --- 0.08708 0.08722 0.09038 0.09764 0.10437 Eigenvalues --- 0.11825 0.13006 0.13016 0.14846 0.15457 Eigenvalues --- 0.15759 0.20103 0.22404 0.25002 0.25024 Eigenvalues --- 0.27731 0.30210 0.31052 0.31108 0.31120 Eigenvalues --- 0.31150 0.31369 0.31836 0.33383 0.33463 Eigenvalues --- 0.33610 0.33795 0.33811 0.34312 0.34315 Eigenvalues --- 0.34836 0.37278 0.41218 0.43106 0.46759 Eigenvalues --- 0.54632 0.94845 0.95191 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.57963 0.57532 -0.16119 -0.14430 -0.14254 D18 D20 D12 D15 D5 1 0.12987 -0.12624 -0.11368 -0.11036 0.11019 RFO step: Lambda0=2.217518754D-06 Lambda=-3.89201147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115024 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66427 -0.00017 0.00000 -0.00032 -0.00032 2.66395 R2 2.66393 -0.00011 0.00000 -0.00013 -0.00013 2.66381 R3 2.30661 -0.00019 0.00000 -0.00015 -0.00015 2.30646 R4 2.81198 0.00001 0.00000 0.00027 0.00027 2.81225 R5 2.30661 -0.00018 0.00000 -0.00014 -0.00014 2.30648 R6 2.81223 -0.00001 0.00000 0.00011 0.00011 2.81233 R7 2.06454 0.00001 0.00000 0.00015 0.00015 2.06469 R8 2.66443 -0.00031 0.00000 0.00047 0.00047 2.66490 R9 4.10564 0.00009 0.00000 -0.00445 -0.00445 4.10119 R10 2.06453 0.00003 0.00000 0.00015 0.00015 2.06468 R11 4.10370 0.00010 0.00000 -0.00189 -0.00189 4.10181 R12 2.08297 -0.00006 0.00000 -0.00001 -0.00001 2.08296 R13 2.81569 -0.00037 0.00000 -0.00039 -0.00039 2.81530 R14 2.63538 -0.00063 0.00000 -0.00033 -0.00033 2.63506 R15 2.08303 -0.00006 0.00000 -0.00005 -0.00005 2.08297 R16 2.81583 -0.00040 0.00000 -0.00063 -0.00063 2.81520 R17 2.63540 -0.00061 0.00000 -0.00035 -0.00035 2.63506 R18 2.12440 -0.00013 0.00000 -0.00034 -0.00034 2.12406 R19 2.12841 -0.00013 0.00000 -0.00032 -0.00032 2.12809 R20 2.87726 -0.00043 0.00000 -0.00111 -0.00111 2.87615 R21 2.12430 -0.00010 0.00000 -0.00024 -0.00024 2.12406 R22 2.12854 -0.00016 0.00000 -0.00047 -0.00047 2.12807 R23 2.07796 -0.00011 0.00000 -0.00025 -0.00025 2.07771 R24 2.64014 -0.00018 0.00000 -0.00066 -0.00066 2.63949 R25 2.07793 -0.00010 0.00000 -0.00023 -0.00023 2.07770 A1 1.88348 -0.00004 0.00000 0.00008 0.00008 1.88356 A2 2.02612 0.00000 0.00000 0.00007 0.00007 2.02619 A3 1.90316 0.00002 0.00000 0.00010 0.00010 1.90325 A4 2.35391 -0.00002 0.00000 -0.00017 -0.00017 2.35374 A5 2.02645 -0.00003 0.00000 -0.00011 -0.00011 2.02633 A6 1.90317 0.00002 0.00000 0.00012 0.00012 1.90329 A7 2.35357 0.00001 0.00000 -0.00001 -0.00001 2.35355 A8 2.10269 -0.00003 0.00000 -0.00078 -0.00078 2.10192 A9 1.86744 0.00001 0.00000 -0.00015 -0.00015 1.86729 A10 1.73713 0.00004 0.00000 0.00051 0.00051 1.73763 A11 2.19853 0.00004 0.00000 0.00026 0.00026 2.19878 A12 1.56303 0.00000 0.00000 0.00080 0.00080 1.56383 A13 1.87540 -0.00006 0.00000 -0.00007 -0.00007 1.87533 A14 1.86738 0.00000 0.00000 -0.00015 -0.00015 1.86723 A15 2.10227 -0.00002 0.00000 -0.00032 -0.00032 2.10195 A16 1.73678 0.00003 0.00000 0.00043 0.00043 1.73721 A17 2.19828 0.00004 0.00000 0.00053 0.00053 2.19880 A18 1.87478 -0.00003 0.00000 0.00008 0.00008 1.87486 A19 1.56519 -0.00003 0.00000 -0.00055 -0.00055 1.56464 A20 1.70115 -0.00002 0.00000 0.00117 0.00117 1.70231 A21 1.74218 0.00000 0.00000 0.00020 0.00020 1.74238 A22 1.61802 0.00002 0.00000 0.00057 0.00057 1.61859 A23 2.02270 0.00000 0.00000 -0.00053 -0.00053 2.02218 A24 2.10288 0.00004 0.00000 -0.00006 -0.00006 2.10282 A25 2.08903 -0.00003 0.00000 -0.00017 -0.00017 2.08886 A26 1.70141 -0.00001 0.00000 0.00081 0.00081 1.70221 A27 1.74226 0.00000 0.00000 -0.00010 -0.00010 1.74216 A28 1.61810 0.00000 0.00000 0.00038 0.00038 1.61847 A29 2.02242 -0.00001 0.00000 -0.00026 -0.00026 2.02216 A30 2.10264 0.00004 0.00000 0.00017 0.00017 2.10281 A31 2.08939 -0.00003 0.00000 -0.00033 -0.00033 2.08906 A32 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A33 1.87325 -0.00003 0.00000 -0.00009 -0.00009 1.87316 A34 1.98124 0.00003 0.00000 -0.00003 -0.00003 1.98121 A35 1.85475 0.00002 0.00000 0.00033 0.00033 1.85509 A36 1.92047 -0.00001 0.00000 -0.00022 -0.00022 1.92025 A37 1.90501 -0.00002 0.00000 0.00003 0.00003 1.90504 A38 1.98116 0.00002 0.00000 0.00008 0.00008 1.98124 A39 1.92406 0.00001 0.00000 0.00017 0.00017 1.92422 A40 1.87299 -0.00002 0.00000 0.00004 0.00004 1.87304 A41 1.92047 0.00000 0.00000 -0.00024 -0.00024 1.92022 A42 1.90510 -0.00003 0.00000 -0.00010 -0.00010 1.90500 A43 1.85512 0.00002 0.00000 0.00006 0.00006 1.85518 A44 2.10720 0.00006 0.00000 0.00058 0.00058 2.10778 A45 2.06158 0.00003 0.00000 -0.00008 -0.00008 2.06150 A46 2.10181 -0.00008 0.00000 -0.00042 -0.00042 2.10140 A47 2.06148 0.00003 0.00000 -0.00010 -0.00010 2.06138 A48 2.10725 0.00005 0.00000 0.00057 0.00057 2.10782 A49 2.10181 -0.00008 0.00000 -0.00037 -0.00037 2.10143 D1 3.12355 0.00003 0.00000 -0.00027 -0.00027 3.12328 D2 -0.01595 0.00003 0.00000 -0.00025 -0.00025 -0.01620 D3 -3.12378 -0.00001 0.00000 0.00067 0.00067 -3.12311 D4 0.01631 -0.00003 0.00000 -0.00050 -0.00050 0.01581 D5 2.68297 0.00002 0.00000 -0.00022 -0.00022 2.68275 D6 0.00943 -0.00001 0.00000 0.00094 0.00094 0.01037 D7 -1.93964 0.00004 0.00000 0.00085 0.00085 -1.93878 D8 -0.45597 0.00002 0.00000 -0.00019 -0.00019 -0.45616 D9 -3.12951 -0.00001 0.00000 0.00097 0.00097 -3.12854 D10 1.20461 0.00004 0.00000 0.00089 0.00089 1.20549 D11 -0.01041 0.00002 0.00000 0.00109 0.00109 -0.00932 D12 -2.68253 -0.00003 0.00000 0.00084 0.00084 -2.68169 D13 1.93783 0.00000 0.00000 0.00130 0.00130 1.93913 D14 3.12927 0.00000 0.00000 -0.00039 -0.00039 3.12888 D15 0.45715 -0.00005 0.00000 -0.00064 -0.00064 0.45651 D16 -1.20567 -0.00003 0.00000 -0.00018 -0.00018 -1.20585 D17 0.00058 0.00000 0.00000 -0.00120 -0.00120 -0.00062 D18 2.63948 0.00003 0.00000 -0.00124 -0.00124 2.63824 D19 -1.85082 -0.00002 0.00000 -0.00165 -0.00165 -1.85248 D20 -2.63989 -0.00002 0.00000 0.00040 0.00041 -2.63949 D21 -0.00100 0.00001 0.00000 0.00037 0.00037 -0.00063 D22 1.79189 -0.00003 0.00000 -0.00005 -0.00005 1.79184 D23 1.85265 0.00002 0.00000 -0.00072 -0.00072 1.85193 D24 -1.79164 0.00005 0.00000 -0.00076 -0.00076 -1.79240 D25 0.00124 0.00000 0.00000 -0.00117 -0.00117 0.00007 D26 -1.18930 0.00002 0.00000 0.00116 0.00116 -1.18814 D27 0.87039 0.00002 0.00000 0.00097 0.00097 0.87137 D28 2.97806 -0.00001 0.00000 0.00096 0.00096 2.97902 D29 0.92014 -0.00001 0.00000 0.00057 0.00057 0.92071 D30 2.97984 -0.00001 0.00000 0.00038 0.00038 2.98022 D31 -1.19567 -0.00004 0.00000 0.00037 0.00037 -1.19531 D32 -3.13210 0.00001 0.00000 0.00114 0.00114 -3.13096 D33 -1.07241 0.00001 0.00000 0.00095 0.00095 -1.07145 D34 1.03526 -0.00002 0.00000 0.00094 0.00094 1.03620 D35 1.18773 -0.00001 0.00000 0.00074 0.00074 1.18847 D36 -0.87176 0.00000 0.00000 0.00082 0.00082 -0.87094 D37 -2.97983 0.00003 0.00000 0.00109 0.00109 -2.97874 D38 3.13015 -0.00002 0.00000 0.00077 0.00077 3.13091 D39 1.07065 -0.00001 0.00000 0.00085 0.00085 1.07150 D40 -1.03742 0.00003 0.00000 0.00112 0.00112 -1.03630 D41 -0.92167 0.00001 0.00000 0.00113 0.00113 -0.92054 D42 -2.98116 0.00001 0.00000 0.00121 0.00121 -2.97995 D43 1.19395 0.00005 0.00000 0.00148 0.00148 1.19544 D44 1.15006 0.00006 0.00000 0.00118 0.00118 1.15124 D45 -1.01345 0.00003 0.00000 0.00132 0.00132 -1.01214 D46 -3.02664 0.00002 0.00000 0.00113 0.00113 -3.02551 D47 2.95360 0.00004 0.00000 0.00248 0.00248 2.95608 D48 0.79009 0.00001 0.00000 0.00261 0.00261 0.79270 D49 -1.22310 0.00000 0.00000 0.00243 0.00243 -1.22067 D50 -0.57520 0.00005 0.00000 0.00044 0.00044 -0.57476 D51 -2.73870 0.00003 0.00000 0.00057 0.00057 -2.73814 D52 1.53129 0.00001 0.00000 0.00039 0.00039 1.53167 D53 -1.19631 -0.00005 0.00000 -0.00008 -0.00008 -1.19639 D54 1.77582 -0.00003 0.00000 0.00051 0.00051 1.77633 D55 -2.94690 -0.00005 0.00000 -0.00178 -0.00178 -2.94868 D56 0.02523 -0.00002 0.00000 -0.00119 -0.00119 0.02404 D57 0.59988 -0.00005 0.00000 0.00047 0.00047 0.60035 D58 -2.71118 -0.00002 0.00000 0.00106 0.00106 -2.71012 D59 1.01031 -0.00002 0.00000 0.00096 0.00096 1.01127 D60 3.02326 -0.00001 0.00000 0.00131 0.00131 3.02457 D61 -1.15333 -0.00003 0.00000 0.00127 0.00127 -1.15206 D62 -0.79349 -0.00001 0.00000 0.00017 0.00017 -0.79332 D63 1.21946 0.00001 0.00000 0.00052 0.00052 1.21997 D64 -2.95713 -0.00002 0.00000 0.00048 0.00048 -2.95665 D65 2.73580 -0.00003 0.00000 0.00126 0.00126 2.73706 D66 -1.53444 -0.00001 0.00000 0.00161 0.00161 -1.53283 D67 0.57216 -0.00004 0.00000 0.00157 0.00157 0.57373 D68 -1.77523 0.00002 0.00000 -0.00113 -0.00113 -1.77636 D69 1.19724 0.00003 0.00000 -0.00060 -0.00060 1.19664 D70 -0.02433 0.00002 0.00000 0.00007 0.00007 -0.02426 D71 2.94814 0.00003 0.00000 0.00059 0.00059 2.94873 D72 2.71156 0.00002 0.00000 -0.00118 -0.00118 2.71039 D73 -0.59916 0.00004 0.00000 -0.00065 -0.00065 -0.59981 D74 0.00195 -0.00001 0.00000 -0.00136 -0.00136 0.00059 D75 2.16741 0.00002 0.00000 -0.00127 -0.00127 2.16614 D76 -2.08633 0.00002 0.00000 -0.00139 -0.00139 -2.08773 D77 -2.16368 -0.00003 0.00000 -0.00118 -0.00118 -2.16485 D78 0.00178 0.00000 0.00000 -0.00109 -0.00109 0.00070 D79 2.03122 0.00000 0.00000 -0.00121 -0.00121 2.03001 D80 2.09056 -0.00004 0.00000 -0.00147 -0.00147 2.08909 D81 -2.02717 -0.00001 0.00000 -0.00138 -0.00138 -2.02855 D82 0.00227 -0.00001 0.00000 -0.00150 -0.00150 0.00077 D83 0.00022 0.00000 0.00000 -0.00039 -0.00039 -0.00017 D84 -2.97246 -0.00004 0.00000 -0.00108 -0.00108 -2.97353 D85 2.97323 0.00003 0.00000 0.00023 0.00023 2.97346 D86 0.00055 -0.00001 0.00000 -0.00045 -0.00045 0.00010 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004768 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-8.371733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068551 -0.000344 0.280038 2 6 0 1.417604 -1.140008 -0.234441 3 8 0 1.877667 -2.219028 0.102817 4 6 0 1.417678 1.139720 -0.233441 5 8 0 1.877771 2.218525 0.104493 6 6 0 0.286636 -0.704839 -1.098281 7 1 0 -0.070652 -1.346573 -1.907151 8 6 0 0.286982 0.705367 -1.098122 9 1 0 -0.069475 1.347472 -1.907056 10 6 0 -1.378146 -1.355328 0.132729 11 6 0 -1.377893 1.355506 0.133524 12 1 0 -1.218464 2.441293 0.030433 13 1 0 -1.218948 -2.441094 0.029121 14 6 0 -0.975731 0.760711 1.438824 15 1 0 0.034664 1.145110 1.746594 16 1 0 -1.703914 1.130273 2.214300 17 6 0 -0.976302 -0.761284 1.438532 18 1 0 0.033596 -1.146536 1.746861 19 1 0 -1.705360 -1.130548 2.213309 20 6 0 -2.312567 0.698751 -0.666128 21 1 0 -2.919885 1.255425 -1.394224 22 6 0 -2.312798 -0.698006 -0.666480 23 1 0 -2.920210 -1.254146 -1.394902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409700 0.000000 3 O 2.233921 1.220527 0.000000 4 C 1.409625 2.279727 3.406735 0.000000 5 O 2.233964 3.406812 4.437553 1.220535 0.000000 6 C 2.360359 1.488179 2.503354 2.330150 3.538987 7 H 3.342502 2.248452 2.932081 3.346354 4.533541 8 C 2.360369 2.330163 3.539014 1.488224 2.503305 9 H 3.342326 3.346132 4.533307 2.248504 2.932035 10 C 3.706400 2.827966 3.368558 3.765100 4.834689 11 C 3.706450 3.765340 4.834967 2.827799 3.368233 12 H 4.102239 4.454742 5.595521 2.951774 3.105121 13 H 4.102179 2.951897 3.105442 4.454544 5.595301 14 C 3.345092 3.484335 4.336547 2.944236 3.471042 15 H 2.756728 3.325475 4.173259 2.415222 2.691795 16 H 4.387614 4.571037 5.338905 3.966845 4.296981 17 C 3.345485 2.945005 3.471929 3.484315 4.336433 18 H 2.757964 2.416832 2.693272 3.326296 4.173966 19 H 4.388314 3.967930 4.298494 4.571003 5.338747 20 C 4.536316 4.181095 5.163600 3.781058 4.523550 21 H 5.409677 5.088910 6.109784 4.491688 5.117735 22 C 4.536392 3.781259 4.523861 4.181054 5.163470 23 H 5.409730 4.491806 5.117986 5.088896 6.109685 6 7 8 9 10 6 C 0.000000 7 H 1.092589 0.000000 8 C 1.410206 2.234478 0.000000 9 H 2.234483 2.694046 1.092582 0.000000 10 C 2.170258 2.422958 2.921320 3.630217 0.000000 11 C 2.921133 3.629665 2.170585 2.424043 2.710834 12 H 3.665715 4.406772 2.559969 2.504093 3.801355 13 H 2.559766 2.503140 3.665886 4.407187 1.102254 14 C 3.190346 4.056521 2.834360 3.515750 2.519016 15 H 3.402810 4.423736 2.889541 3.660731 3.294357 16 H 4.278214 5.078255 3.887974 4.438934 3.258416 17 C 2.834364 3.515162 3.190856 4.057357 1.489794 18 H 2.890321 3.660968 3.404067 4.425133 2.154537 19 H 3.887918 4.438145 4.278502 5.078790 2.118115 20 C 2.985411 3.278669 2.635207 2.644278 2.393858 21 H 3.769880 3.892508 3.267144 2.897638 3.394787 22 C 2.635063 2.643316 2.985737 3.279559 1.394412 23 H 3.267046 2.896709 3.770126 3.893252 2.172983 11 12 13 14 15 11 C 0.000000 12 H 1.102261 0.000000 13 H 3.801359 4.882387 0.000000 14 C 1.489740 2.206092 3.506846 0.000000 15 H 2.154433 2.489102 4.169187 1.124003 0.000000 16 H 2.118171 2.593011 4.214838 1.126139 1.800450 17 C 2.518952 3.506834 2.206145 1.521995 2.179746 18 H 3.294749 4.169688 2.489051 2.179729 2.291647 19 H 3.257792 4.214269 2.593223 2.170033 2.902434 20 C 1.394412 2.172260 3.396762 2.494352 3.395579 21 H 2.172963 2.516102 4.310841 3.471403 4.313499 22 C 2.393943 3.396830 2.172263 2.889275 3.838044 23 H 3.394865 4.310892 2.516144 3.983798 4.935251 16 17 18 19 20 16 H 0.000000 17 C 2.170074 0.000000 18 H 2.901948 1.124002 0.000000 19 H 2.260822 1.126126 1.800499 0.000000 20 C 2.975488 2.889099 3.838239 3.464995 0.000000 21 H 3.809947 3.983608 4.935472 4.492465 1.099476 22 C 3.465867 2.494253 3.395726 2.974771 1.396756 23 H 4.493458 3.471316 4.313609 3.809242 2.171208 21 22 23 21 H 0.000000 22 C 2.171188 0.000000 23 H 2.509571 1.099472 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 8 0 -2.076712 -0.000079 0.274127 2 6 0 -1.424872 1.139872 -0.238581 3 8 0 -1.885776 2.218699 0.098149 4 6 0 -1.424630 -1.139855 -0.238458 5 8 0 -1.885262 -2.218854 0.098120 6 6 0 -0.292080 0.705194 -1.100273 7 1 0 0.066773 1.347289 -1.908164 8 6 0 -0.292228 -0.705013 -1.100656 9 1 0 0.065973 -1.346757 -1.909106 10 6 0 1.370089 1.355441 0.134390 11 6 0 1.370215 -1.355393 0.134142 12 1 0 1.211149 -2.441163 0.030309 13 1 0 1.210952 2.441224 0.030873 14 6 0 0.965300 -0.761156 1.438846 15 1 0 -0.045668 -1.145814 1.744401 16 1 0 1.691947 -1.130915 2.215667 17 6 0 0.965659 0.760839 1.439139 18 1 0 -0.044921 1.145832 1.745550 19 1 0 1.693079 1.129906 2.215548 20 6 0 2.306431 -0.698200 -0.663343 21 1 0 2.915315 -1.254510 -1.390410 22 6 0 2.306467 0.698556 -0.663159 23 1 0 2.915290 1.255061 -1.390122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199908 0.8810787 0.6755813 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5744641334 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504195971956E-01 A.U. after 13 cycles Convg = 0.3965D-08 -V/T = 0.9989 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 8 -0.000029325 -0.000018363 -0.000006852 2 6 -0.000000777 0.000070040 0.000012945 3 8 -0.000004836 -0.000014804 -0.000011775 4 6 0.000036821 -0.000036224 -0.000126372 5 8 -0.000006611 0.000009346 0.000017389 6 6 0.000000953 0.000092950 0.000012999 7 1 0.000050645 0.000011552 -0.000011597 8 6 -0.000028085 -0.000120501 0.000112242 9 1 0.000011091 -0.000003962 0.000025539 10 6 -0.000036946 -0.000015431 0.000020940 11 6 -0.000026909 0.000024385 -0.000065172 12 1 -0.000011662 -0.000005880 0.000011102 13 1 -0.000008137 0.000002557 0.000012899 14 6 0.000018749 0.000035543 -0.000019165 15 1 0.000005212 0.000017314 0.000019026 16 1 -0.000011178 0.000024217 0.000001018 17 6 0.000027198 -0.000048980 -0.000040767 18 1 0.000007314 -0.000017263 -0.000002862 19 1 -0.000010423 -0.000031470 0.000011757 20 6 -0.000011722 0.000012416 0.000043942 21 1 0.000011503 -0.000003449 -0.000018477 22 6 0.000008449 0.000011257 0.000018314 23 1 0.000008674 0.000004752 -0.000017072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126372 RMS 0.000035644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098931 RMS 0.000016729 Search for a saddle point. Step number 11 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 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07804 0.00006 0.00685 0.00955 0.01196 Eigenvalues --- 0.01273 0.02024 0.02128 0.02319 0.02486 Eigenvalues --- 0.02809 0.03089 0.03130 0.03728 0.03849 Eigenvalues --- 0.04033 0.04935 0.05124 0.05169 0.05368 Eigenvalues --- 0.06282 0.06964 0.07059 0.07517 0.08270 Eigenvalues --- 0.08698 0.08744 0.08957 0.09764 0.10414 Eigenvalues --- 0.11823 0.12970 0.13008 0.14843 0.15367 Eigenvalues --- 0.15760 0.20105 0.22403 0.25000 0.25020 Eigenvalues --- 0.27850 0.30213 0.31052 0.31104 0.31118 Eigenvalues --- 0.31150 0.31477 0.31834 0.33389 0.33463 Eigenvalues --- 0.33615 0.33796 0.33811 0.34312 0.34326 Eigenvalues --- 0.34869 0.37282 0.41233 0.43101 0.46703 Eigenvalues --- 0.55971 0.94845 0.95282 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.58838 0.57013 -0.15416 -0.14256 -0.14192 D18 D20 D15 D12 D5 1 0.12992 -0.12942 -0.12002 -0.11270 0.11167 RFO step: Lambda0=3.704213686D-09 Lambda=-6.37851906D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02805674 RMS(Int)= 0.00042211 Iteration 2 RMS(Cart)= 0.00051580 RMS(Int)= 0.00009269 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66395 -0.00005 0.00000 -0.00040 -0.00043 2.66352 R2 2.66381 -0.00002 0.00000 -0.00082 -0.00083 2.66297 R3 2.30646 0.00001 0.00000 0.00043 0.00043 2.30689 R4 2.81225 -0.00003 0.00000 -0.00266 -0.00266 2.80959 R5 2.30648 0.00001 0.00000 0.00047 0.00047 2.30695 R6 2.81233 -0.00004 0.00000 -0.00052 -0.00050 2.81183 R7 2.06469 -0.00001 0.00000 -0.00100 -0.00100 2.06369 R8 2.66490 -0.00010 0.00000 -0.00436 -0.00437 2.66054 R9 4.10119 0.00002 0.00000 0.01528 0.01524 4.11644 R10 2.06468 -0.00002 0.00000 -0.00063 -0.00063 2.06405 R11 4.10181 0.00000 0.00000 -0.01138 -0.01137 4.09044 R12 2.08296 0.00000 0.00000 -0.00006 -0.00006 2.08290 R13 2.81530 -0.00003 0.00000 -0.00223 -0.00225 2.81306 R14 2.63506 0.00000 0.00000 0.00001 0.00004 2.63510 R15 2.08297 -0.00001 0.00000 -0.00039 -0.00039 2.08258 R16 2.81520 0.00001 0.00000 -0.00095 -0.00095 2.81425 R17 2.63506 -0.00003 0.00000 0.00036 0.00039 2.63545 R18 2.12406 0.00002 0.00000 0.00050 0.00050 2.12455 R19 2.12809 0.00002 0.00000 0.00124 0.00124 2.12934 R20 2.87615 0.00008 0.00000 0.00656 0.00652 2.88268 R21 2.12406 0.00001 0.00000 0.00138 0.00138 2.12543 R22 2.12807 0.00003 0.00000 0.00073 0.00073 2.12881 R23 2.07771 0.00000 0.00000 0.00035 0.00035 2.07806 R24 2.63949 0.00000 0.00000 0.00188 0.00195 2.64144 R25 2.07770 0.00000 0.00000 0.00065 0.00065 2.07835 A1 1.88356 -0.00002 0.00000 0.00027 0.00026 1.88382 A2 2.02619 0.00002 0.00000 0.00168 0.00167 2.02785 A3 1.90325 0.00001 0.00000 -0.00078 -0.00079 1.90246 A4 2.35374 -0.00002 0.00000 -0.00092 -0.00093 2.35281 A5 2.02633 0.00000 0.00000 0.00109 0.00102 2.02735 A6 1.90329 0.00001 0.00000 -0.00111 -0.00112 1.90217 A7 2.35355 0.00000 0.00000 0.00008 0.00001 2.35357 A8 2.10192 -0.00001 0.00000 -0.00136 -0.00141 2.10051 A9 1.86729 0.00001 0.00000 0.00125 0.00126 1.86854 A10 1.73763 0.00000 0.00000 -0.00540 -0.00534 1.73229 A11 2.19878 -0.00001 0.00000 0.00372 0.00375 2.20253 A12 1.56383 0.00001 0.00000 0.00335 0.00346 1.56728 A13 1.87533 0.00000 0.00000 -0.00604 -0.00624 1.86909 A14 1.86723 0.00000 0.00000 0.00050 0.00046 1.86769 A15 2.10195 -0.00001 0.00000 -0.00688 -0.00690 2.09504 A16 1.73721 0.00003 0.00000 0.00877 0.00882 1.74603 A17 2.19880 0.00000 0.00000 0.00149 0.00152 2.20032 A18 1.87486 0.00002 0.00000 0.00832 0.00811 1.88297 A19 1.56464 -0.00002 0.00000 -0.00678 -0.00669 1.55795 A20 1.70231 0.00001 0.00000 0.00640 0.00644 1.70875 A21 1.74238 -0.00001 0.00000 -0.01112 -0.01122 1.73116 A22 1.61859 -0.00001 0.00000 -0.00631 -0.00623 1.61236 A23 2.02218 -0.00001 0.00000 -0.00373 -0.00363 2.01855 A24 2.10282 0.00000 0.00000 0.00094 0.00098 2.10380 A25 2.08886 0.00001 0.00000 0.00722 0.00702 2.09588 A26 1.70221 0.00001 0.00000 0.00054 0.00056 1.70277 A27 1.74216 -0.00002 0.00000 0.00595 0.00591 1.74807 A28 1.61847 0.00000 0.00000 0.00458 0.00462 1.62309 A29 2.02216 0.00000 0.00000 0.00076 0.00084 2.02301 A30 2.10281 0.00000 0.00000 0.00114 0.00116 2.10397 A31 2.08906 0.00001 0.00000 -0.00628 -0.00645 2.08261 A32 1.92414 0.00001 0.00000 0.00043 0.00059 1.92473 A33 1.87316 -0.00001 0.00000 -0.00762 -0.00745 1.86571 A34 1.98121 -0.00001 0.00000 -0.00058 -0.00111 1.98010 A35 1.85509 -0.00001 0.00000 0.00215 0.00206 1.85715 A36 1.92025 0.00001 0.00000 0.00273 0.00290 1.92314 A37 1.90504 0.00002 0.00000 0.00285 0.00298 1.90802 A38 1.98124 -0.00001 0.00000 0.00077 0.00023 1.98146 A39 1.92422 0.00000 0.00000 -0.00388 -0.00370 1.92052 A40 1.87304 -0.00001 0.00000 -0.00002 0.00012 1.87316 A41 1.92022 0.00001 0.00000 0.00096 0.00109 1.92132 A42 1.90500 0.00002 0.00000 0.00505 0.00523 1.91024 A43 1.85518 -0.00001 0.00000 -0.00304 -0.00313 1.85204 A44 2.10778 0.00000 0.00000 0.00157 0.00163 2.10942 A45 2.06150 0.00000 0.00000 -0.00069 -0.00081 2.06069 A46 2.10140 -0.00001 0.00000 -0.00138 -0.00133 2.10007 A47 2.06138 0.00001 0.00000 0.00227 0.00215 2.06353 A48 2.10782 0.00000 0.00000 0.00005 0.00011 2.10793 A49 2.10143 -0.00001 0.00000 -0.00269 -0.00263 2.09881 D1 3.12328 -0.00002 0.00000 -0.00308 -0.00302 3.12026 D2 -0.01620 -0.00001 0.00000 0.00466 0.00472 -0.01147 D3 -3.12311 0.00001 0.00000 -0.02447 -0.02455 3.13553 D4 0.01581 0.00002 0.00000 -0.00944 -0.00949 0.00632 D5 2.68275 -0.00003 0.00000 0.01006 0.01006 2.69280 D6 0.01037 -0.00001 0.00000 0.00211 0.00207 0.01244 D7 -1.93878 -0.00002 0.00000 0.01044 0.01059 -1.92819 D8 -0.45616 -0.00001 0.00000 0.01986 0.01984 -0.43632 D9 -3.12854 0.00001 0.00000 0.01191 0.01186 -3.11668 D10 1.20549 0.00000 0.00000 0.02025 0.02038 1.22587 D11 -0.00932 -0.00003 0.00000 0.01078 0.01081 0.00149 D12 -2.68169 0.00000 0.00000 0.01923 0.01917 -2.66252 D13 1.93913 0.00001 0.00000 0.02345 0.02332 1.96245 D14 3.12888 -0.00001 0.00000 0.02982 0.02988 -3.12442 D15 0.45651 0.00002 0.00000 0.03827 0.03825 0.49476 D16 -1.20585 0.00003 0.00000 0.04249 0.04240 -1.16346 D17 -0.00062 0.00002 0.00000 -0.00763 -0.00763 -0.00825 D18 2.63824 -0.00001 0.00000 -0.01960 -0.01959 2.61865 D19 -1.85248 -0.00002 0.00000 -0.02110 -0.02112 -1.87360 D20 -2.63949 0.00004 0.00000 -0.01433 -0.01436 -2.65385 D21 -0.00063 0.00001 0.00000 -0.02630 -0.02632 -0.02695 D22 1.79184 0.00000 0.00000 -0.02779 -0.02785 1.76399 D23 1.85193 0.00003 0.00000 -0.01565 -0.01566 1.83627 D24 -1.79240 0.00000 0.00000 -0.02763 -0.02762 -1.82002 D25 0.00007 -0.00001 0.00000 -0.02912 -0.02915 -0.02908 D26 -1.18814 0.00001 0.00000 0.02165 0.02168 -1.16646 D27 0.87137 0.00000 0.00000 0.01678 0.01687 0.88823 D28 2.97902 0.00000 0.00000 0.02098 0.02098 3.00000 D29 0.92071 0.00000 0.00000 0.02041 0.02041 0.94112 D30 2.98022 -0.00001 0.00000 0.01554 0.01559 2.99582 D31 -1.19531 0.00000 0.00000 0.01974 0.01970 -1.17560 D32 -3.13096 0.00000 0.00000 0.02429 0.02430 -3.10666 D33 -1.07145 -0.00001 0.00000 0.01942 0.01949 -1.05197 D34 1.03620 -0.00001 0.00000 0.02362 0.02360 1.05980 D35 1.18847 -0.00001 0.00000 0.01652 0.01647 1.20494 D36 -0.87094 -0.00001 0.00000 0.01414 0.01400 -0.85694 D37 -2.97874 -0.00001 0.00000 0.01860 0.01859 -2.96015 D38 3.13091 0.00001 0.00000 0.02311 0.02311 -3.12916 D39 1.07150 0.00001 0.00000 0.02073 0.02064 1.09214 D40 -1.03630 0.00001 0.00000 0.02519 0.02523 -1.01107 D41 -0.92054 0.00000 0.00000 0.02401 0.02401 -0.89653 D42 -2.97995 0.00001 0.00000 0.02163 0.02153 -2.95841 D43 1.19544 0.00000 0.00000 0.02609 0.02613 1.22156 D44 1.15124 0.00000 0.00000 0.03659 0.03648 1.18772 D45 -1.01214 -0.00001 0.00000 0.03776 0.03772 -0.97441 D46 -3.02551 0.00000 0.00000 0.04339 0.04328 -2.98223 D47 2.95608 0.00000 0.00000 0.03685 0.03681 2.99289 D48 0.79270 0.00000 0.00000 0.03802 0.03805 0.83076 D49 -1.22067 0.00001 0.00000 0.04366 0.04361 -1.17706 D50 -0.57476 0.00001 0.00000 0.04885 0.04884 -0.52592 D51 -2.73814 0.00000 0.00000 0.05001 0.05009 -2.68805 D52 1.53167 0.00002 0.00000 0.05565 0.05565 1.58732 D53 -1.19639 0.00001 0.00000 0.00344 0.00350 -1.19288 D54 1.77633 0.00000 0.00000 0.00073 0.00081 1.77714 D55 -2.94868 0.00000 0.00000 -0.00038 -0.00040 -2.94908 D56 0.02404 -0.00001 0.00000 -0.00308 -0.00310 0.02094 D57 0.60035 0.00000 0.00000 -0.01198 -0.01210 0.58825 D58 -2.71012 -0.00001 0.00000 -0.01468 -0.01479 -2.72491 D59 1.01127 0.00001 0.00000 0.03992 0.03992 1.05119 D60 3.02457 0.00000 0.00000 0.03847 0.03853 3.06310 D61 -1.15206 0.00001 0.00000 0.03642 0.03646 -1.11559 D62 -0.79332 0.00001 0.00000 0.03587 0.03582 -0.75750 D63 1.21997 -0.00001 0.00000 0.03441 0.03444 1.25442 D64 -2.95665 0.00000 0.00000 0.03236 0.03237 -2.92428 D65 2.73706 0.00000 0.00000 0.04727 0.04718 2.78424 D66 -1.53283 -0.00001 0.00000 0.04581 0.04580 -1.48703 D67 0.57373 0.00000 0.00000 0.04377 0.04373 0.61746 D68 -1.77636 0.00000 0.00000 0.00487 0.00481 -1.77155 D69 1.19664 -0.00002 0.00000 0.00140 0.00134 1.19798 D70 -0.02426 0.00001 0.00000 0.00846 0.00846 -0.01580 D71 2.94873 0.00000 0.00000 0.00499 0.00500 2.95373 D72 2.71039 0.00001 0.00000 -0.00367 -0.00362 2.70676 D73 -0.59981 0.00000 0.00000 -0.00714 -0.00708 -0.60689 D74 0.00059 0.00000 0.00000 -0.06052 -0.06053 -0.05993 D75 2.16614 0.00000 0.00000 -0.06432 -0.06438 2.10176 D76 -2.08773 0.00001 0.00000 -0.06453 -0.06450 -2.15223 D77 -2.16485 -0.00001 0.00000 -0.06277 -0.06272 -2.22758 D78 0.00070 -0.00001 0.00000 -0.06657 -0.06658 -0.06588 D79 2.03001 0.00000 0.00000 -0.06678 -0.06670 1.96331 D80 2.08909 -0.00001 0.00000 -0.06856 -0.06861 2.02048 D81 -2.02855 -0.00001 0.00000 -0.07236 -0.07246 -2.10101 D82 0.00077 0.00000 0.00000 -0.07257 -0.07259 -0.07182 D83 -0.00017 0.00000 0.00000 -0.00783 -0.00785 -0.00802 D84 -2.97353 0.00001 0.00000 -0.00541 -0.00545 -2.97898 D85 2.97346 -0.00001 0.00000 -0.01099 -0.01100 2.96246 D86 0.00010 0.00000 0.00000 -0.00857 -0.00859 -0.00849 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.120792 0.001800 NO RMS Displacement 0.028061 0.001200 NO Predicted change in Energy=-2.826577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.073327 -0.032134 0.272818 2 6 0 1.413908 -1.159862 -0.256345 3 8 0 1.873760 -2.247433 0.053437 4 6 0 1.422395 1.119125 -0.213687 5 8 0 1.872353 2.190467 0.160580 6 6 0 0.282213 -0.704404 -1.106235 7 1 0 -0.087838 -1.335520 -1.917004 8 6 0 0.291103 0.703321 -1.086212 9 1 0 -0.049691 1.360048 -1.889689 10 6 0 -1.378691 -1.351986 0.145616 11 6 0 -1.379490 1.361558 0.122589 12 1 0 -1.219987 2.446385 0.011979 13 1 0 -1.222595 -2.439248 0.054037 14 6 0 -0.997301 0.778478 1.438558 15 1 0 -0.009420 1.194921 1.777139 16 1 0 -1.763564 1.128575 2.186853 17 6 0 -0.953144 -0.746329 1.437141 18 1 0 0.078341 -1.103092 1.708762 19 1 0 -1.641439 -1.142244 2.236226 20 6 0 -2.311942 0.697350 -0.673857 21 1 0 -2.913475 1.244833 -1.413910 22 6 0 -2.314041 -0.700341 -0.657455 23 1 0 -2.923978 -1.262050 -1.379990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409474 0.000000 3 O 2.235062 1.220754 0.000000 4 C 1.409184 2.279402 3.407169 0.000000 5 O 2.234490 3.407155 4.439194 1.220783 0.000000 6 C 2.358352 1.486771 2.501759 2.328501 3.537463 7 H 3.341373 2.245859 2.926105 3.347742 4.537763 8 C 2.358852 2.328265 3.537026 1.487957 2.503287 9 H 3.334939 3.340640 4.526513 2.243672 2.930436 10 C 3.697921 2.827913 3.374724 3.752542 4.808169 11 C 3.726512 3.782092 4.859346 2.832387 3.356042 12 H 4.130014 4.473747 5.621825 2.965590 3.106468 13 H 4.087195 2.946915 3.102291 4.441809 5.569948 14 C 3.383016 3.527575 4.395190 2.949726 3.444105 15 H 2.847188 3.421392 4.285711 2.453411 2.673096 16 H 4.442129 4.615462 5.401761 3.989112 4.295729 17 C 3.320428 2.939700 3.487024 3.442141 4.270575 18 H 2.681204 2.376680 2.696878 3.231183 4.057447 19 H 4.345895 3.943142 4.282830 4.528018 5.268966 20 C 4.545209 4.183958 5.169217 3.786149 4.520399 21 H 5.417001 5.084167 6.104642 4.500679 5.126148 22 C 4.534413 3.777518 4.520679 4.179514 5.152848 23 H 5.405324 4.482217 5.103331 5.091288 6.107211 6 7 8 9 10 6 C 0.000000 7 H 1.092059 0.000000 8 C 1.407895 2.233984 0.000000 9 H 2.232918 2.695976 1.092248 0.000000 10 C 2.178324 2.433306 2.920599 3.641955 0.000000 11 C 2.922236 3.619743 2.164569 2.411976 2.713642 12 H 3.665307 4.393807 2.554934 2.483155 3.804033 13 H 2.573006 2.528021 3.669766 4.425880 1.102221 14 C 3.211240 4.068895 2.835507 3.509047 2.521117 15 H 3.465015 4.478390 2.920747 3.670765 3.320167 16 H 4.288291 5.071634 3.887860 4.428220 3.235422 17 C 2.827830 3.513714 3.164956 4.039906 1.488606 18 H 2.850390 3.637008 3.334708 4.362602 2.151353 19 H 3.881260 4.438508 4.263733 5.081171 2.117469 20 C 2.980185 3.259542 2.635511 2.652394 2.396304 21 H 3.755877 3.859475 3.266488 2.905322 3.395755 22 C 2.634758 2.635507 2.990129 3.300133 1.394433 23 H 3.265819 2.887468 3.779647 3.923864 2.173355 11 12 13 14 15 11 C 0.000000 12 H 1.102055 0.000000 13 H 3.804660 4.885814 0.000000 14 C 1.489236 2.206044 3.510187 0.000000 15 H 2.154622 2.479400 4.200959 1.124265 0.000000 16 H 2.112577 2.600419 4.191767 1.126797 1.802578 17 C 2.520517 3.506524 2.202624 1.525447 2.185101 18 H 3.273487 4.142887 2.493164 2.184107 2.300704 19 H 3.287112 4.243012 2.572858 2.177237 2.887316 20 C 1.394620 2.172984 3.399228 2.489409 3.399496 21 H 2.174296 2.518887 4.311194 3.467821 4.314954 22 C 2.394427 3.398084 2.172848 2.883397 3.851044 23 H 3.395071 4.312036 2.517326 3.977442 4.949628 16 17 18 19 20 16 H 0.000000 17 C 2.175802 0.000000 18 H 2.932835 1.124730 0.000000 19 H 2.274637 1.126515 1.799276 0.000000 20 C 2.944544 2.896007 3.825169 3.507458 0.000000 21 H 3.781707 3.992006 4.920853 4.543094 1.099662 22 C 3.426083 2.498296 3.388906 3.003507 1.397789 23 H 4.447923 3.476547 4.310404 3.838786 2.170820 21 22 23 21 H 0.000000 22 C 2.171462 0.000000 23 H 2.507134 1.099817 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 8 0 -2.081622 -0.038326 0.266870 2 6 0 -1.452242 1.120619 -0.230468 3 8 0 -1.941924 2.186646 0.107225 4 6 0 -1.398929 -1.158087 -0.248752 5 8 0 -1.820217 -2.250864 0.095727 6 6 0 -0.307290 0.718911 -1.089656 7 1 0 0.046743 1.381306 -1.882428 8 6 0 -0.277996 -0.688569 -1.107284 9 1 0 0.081740 -1.314071 -1.927249 10 6 0 1.333489 1.377502 0.182820 11 6 0 1.407982 -1.333434 0.087281 12 1 0 1.278156 -2.418833 -0.052643 13 1 0 1.148079 2.462198 0.119977 14 6 0 1.008076 -0.796371 1.417493 15 1 0 0.031341 -1.248343 1.742581 16 1 0 1.782404 -1.145490 2.157901 17 6 0 0.922546 0.726171 1.456728 18 1 0 -0.118660 1.047455 1.735446 19 1 0 1.598607 1.119050 2.267668 20 6 0 2.323289 -0.623118 -0.689011 21 1 0 2.940603 -1.134088 -1.442064 22 6 0 2.287421 0.773176 -0.635255 23 1 0 2.883001 1.370351 -1.341134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201095 0.8815170 0.6753884 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5876797427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502738358773E-01 A.U. after 15 cycles Convg = 0.4619D-08 -V/T = 0.9989 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 8 0.000782949 -0.000013991 0.000688027 2 6 0.001276314 -0.000908034 -0.000577145 3 8 -0.000176867 0.000485704 0.000293776 4 6 -0.000521440 0.000617672 0.002014247 5 8 0.000385359 -0.000548608 -0.000748599 6 6 -0.000561229 -0.001468200 -0.000366101 7 1 -0.000291314 -0.000074688 -0.000193541 8 6 0.000390936 0.001896570 -0.001411179 9 1 -0.000503746 0.000095039 -0.000511745 10 6 -0.001021591 0.000677309 -0.001180168 11 6 -0.001210983 -0.000397584 -0.000097856 12 1 0.000052445 0.000088288 -0.000070397 13 1 0.000039126 -0.000011146 -0.000416938 14 6 0.000229595 -0.001993605 0.000571800 15 1 -0.000139770 -0.000652879 -0.000289903 16 1 0.000500654 -0.000620064 0.000236906 17 6 -0.000068694 0.002084002 0.000872351 18 1 -0.000449858 0.000453010 0.000548008 19 1 0.000039061 0.000899447 -0.000105544 20 6 0.000513436 -0.000559426 -0.000214818 21 1 0.000035438 -0.000028648 0.000228756 22 6 0.000571617 0.000009819 0.000499246 23 1 0.000128564 -0.000029988 0.000230815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084002 RMS 0.000734289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003025765 RMS 0.000411711 Search for a saddle point. Step number 12 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 2 3 4 5 6 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07899 0.00134 0.00674 0.00917 0.01187 Eigenvalues --- 0.01352 0.02025 0.02128 0.02302 0.02480 Eigenvalues --- 0.02827 0.03052 0.03141 0.03729 0.03800 Eigenvalues --- 0.04019 0.04916 0.05109 0.05188 0.05371 Eigenvalues --- 0.06332 0.06955 0.07055 0.07509 0.08271 Eigenvalues --- 0.08695 0.08766 0.08913 0.09785 0.10425 Eigenvalues --- 0.11818 0.12942 0.13033 0.14845 0.15367 Eigenvalues --- 0.15754 0.20098 0.22416 0.24997 0.25018 Eigenvalues --- 0.27940 0.30208 0.31052 0.31111 0.31130 Eigenvalues --- 0.31150 0.31591 0.31835 0.33390 0.33463 Eigenvalues --- 0.33616 0.33796 0.33811 0.34312 0.34331 Eigenvalues --- 0.34839 0.37296 0.41257 0.43101 0.46718 Eigenvalues --- 0.56185 0.94845 0.95295 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.58823 -0.56753 0.15382 0.14343 0.14307 D20 D18 D15 D8 D5 1 0.13150 -0.12996 0.11959 -0.11229 -0.11209 RFO step: Lambda0=3.465209901D-06 Lambda=-2.74963597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02326710 RMS(Int)= 0.00029705 Iteration 2 RMS(Cart)= 0.00036106 RMS(Int)= 0.00006536 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66352 0.00054 0.00000 0.00041 0.00039 2.66391 R2 2.66297 0.00054 0.00000 0.00083 0.00082 2.66379 R3 2.30689 -0.00042 0.00000 -0.00042 -0.00042 2.30647 R4 2.80959 0.00121 0.00000 0.00267 0.00267 2.81226 R5 2.30695 -0.00057 0.00000 -0.00047 -0.00047 2.30647 R6 2.81183 0.00107 0.00000 0.00077 0.00078 2.81261 R7 2.06369 0.00029 0.00000 0.00094 0.00094 2.06463 R8 2.66054 0.00127 0.00000 0.00432 0.00431 2.66485 R9 4.11644 0.00038 0.00000 -0.01362 -0.01365 4.10279 R10 2.06405 0.00059 0.00000 0.00072 0.00072 2.06477 R11 4.09044 0.00040 0.00000 0.00904 0.00906 4.09950 R12 2.08290 0.00005 0.00000 0.00006 0.00006 2.08296 R13 2.81306 0.00122 0.00000 0.00245 0.00244 2.81549 R14 2.63510 -0.00118 0.00000 -0.00034 -0.00032 2.63478 R15 2.08258 0.00010 0.00000 0.00035 0.00035 2.08293 R16 2.81425 0.00067 0.00000 0.00120 0.00120 2.81545 R17 2.63545 -0.00043 0.00000 -0.00035 -0.00033 2.63512 R18 2.12455 -0.00045 0.00000 -0.00060 -0.00060 2.12396 R19 2.12934 -0.00038 0.00000 -0.00117 -0.00117 2.12817 R20 2.88268 -0.00303 0.00000 -0.00683 -0.00685 2.87582 R21 2.12543 -0.00042 0.00000 -0.00133 -0.00133 2.12410 R22 2.12881 -0.00041 0.00000 -0.00073 -0.00073 2.12807 R23 2.07806 -0.00019 0.00000 -0.00037 -0.00037 2.07769 R24 2.64144 -0.00065 0.00000 -0.00219 -0.00214 2.63929 R25 2.07835 -0.00021 0.00000 -0.00063 -0.00063 2.07772 A1 1.88382 -0.00006 0.00000 -0.00040 -0.00041 1.88341 A2 2.02785 -0.00039 0.00000 -0.00159 -0.00161 2.02624 A3 1.90246 0.00019 0.00000 0.00088 0.00087 1.90334 A4 2.35281 0.00020 0.00000 0.00081 0.00079 2.35360 A5 2.02735 -0.00031 0.00000 -0.00106 -0.00112 2.02623 A6 1.90217 0.00030 0.00000 0.00131 0.00129 1.90346 A7 2.35357 0.00002 0.00000 -0.00002 -0.00009 2.35348 A8 2.10051 0.00007 0.00000 0.00122 0.00118 2.10169 A9 1.86854 -0.00018 0.00000 -0.00116 -0.00116 1.86739 A10 1.73229 0.00046 0.00000 0.00509 0.00512 1.73741 A11 2.20253 0.00008 0.00000 -0.00350 -0.00348 2.19905 A12 1.56728 0.00004 0.00000 -0.00253 -0.00245 1.56483 A13 1.86909 -0.00039 0.00000 0.00519 0.00505 1.87414 A14 1.86769 -0.00025 0.00000 -0.00066 -0.00068 1.86701 A15 2.09504 0.00031 0.00000 0.00631 0.00629 2.10134 A16 1.74603 0.00015 0.00000 -0.00721 -0.00718 1.73886 A17 2.20032 0.00000 0.00000 -0.00158 -0.00156 2.19876 A18 1.88297 -0.00035 0.00000 -0.00681 -0.00695 1.87602 A19 1.55795 0.00013 0.00000 0.00572 0.00578 1.56373 A20 1.70875 -0.00030 0.00000 -0.00556 -0.00554 1.70322 A21 1.73116 0.00033 0.00000 0.01004 0.00996 1.74113 A22 1.61236 0.00006 0.00000 0.00528 0.00535 1.61770 A23 2.01855 0.00025 0.00000 0.00323 0.00330 2.02185 A24 2.10380 -0.00013 0.00000 -0.00130 -0.00128 2.10252 A25 2.09588 -0.00015 0.00000 -0.00575 -0.00590 2.08998 A26 1.70277 -0.00027 0.00000 -0.00064 -0.00063 1.70214 A27 1.74807 0.00031 0.00000 -0.00480 -0.00483 1.74324 A28 1.62309 -0.00007 0.00000 -0.00370 -0.00367 1.61942 A29 2.02301 0.00008 0.00000 -0.00072 -0.00066 2.02234 A30 2.10397 0.00007 0.00000 -0.00116 -0.00114 2.10283 A31 2.08261 -0.00014 0.00000 0.00559 0.00547 2.08807 A32 1.92473 0.00016 0.00000 -0.00016 -0.00005 1.92468 A33 1.86571 0.00034 0.00000 0.00678 0.00690 1.87261 A34 1.98010 0.00022 0.00000 0.00132 0.00095 1.98106 A35 1.85715 0.00011 0.00000 -0.00167 -0.00174 1.85541 A36 1.92314 -0.00027 0.00000 -0.00294 -0.00283 1.92032 A37 1.90802 -0.00057 0.00000 -0.00328 -0.00320 1.90482 A38 1.98146 0.00012 0.00000 0.00022 -0.00016 1.98130 A39 1.92052 0.00030 0.00000 0.00363 0.00376 1.92428 A40 1.87316 0.00044 0.00000 0.00054 0.00063 1.87378 A41 1.92132 -0.00031 0.00000 -0.00145 -0.00136 1.91996 A42 1.91024 -0.00057 0.00000 -0.00524 -0.00511 1.90512 A43 1.85204 0.00003 0.00000 0.00243 0.00236 1.85441 A44 2.10942 -0.00003 0.00000 -0.00149 -0.00145 2.10797 A45 2.06069 -0.00006 0.00000 0.00064 0.00056 2.06125 A46 2.10007 0.00012 0.00000 0.00127 0.00131 2.10138 A47 2.06353 0.00006 0.00000 -0.00183 -0.00191 2.06162 A48 2.10793 -0.00018 0.00000 -0.00033 -0.00030 2.10763 A49 2.09881 0.00015 0.00000 0.00242 0.00246 2.10127 D1 3.12026 0.00029 0.00000 0.00175 0.00178 3.12205 D2 -0.01147 -0.00001 0.00000 -0.00626 -0.00622 -0.01770 D3 3.13553 0.00023 0.00000 0.02480 0.02475 -3.12291 D4 0.00632 -0.00016 0.00000 0.00941 0.00938 0.01570 D5 2.69280 0.00013 0.00000 -0.00710 -0.00710 2.68571 D6 0.01244 0.00017 0.00000 0.00056 0.00053 0.01297 D7 -1.92819 0.00047 0.00000 -0.00674 -0.00664 -1.93483 D8 -0.43632 -0.00023 0.00000 -0.01721 -0.01722 -0.45355 D9 -3.11668 -0.00019 0.00000 -0.00955 -0.00959 -3.12628 D10 1.22587 0.00011 0.00000 -0.01685 -0.01676 1.20911 D11 0.00149 0.00027 0.00000 -0.00908 -0.00906 -0.00757 D12 -2.66252 0.00018 0.00000 -0.01575 -0.01579 -2.67831 D13 1.96245 -0.00013 0.00000 -0.01964 -0.01972 1.94273 D14 -3.12442 -0.00022 0.00000 -0.02856 -0.02852 3.13024 D15 0.49476 -0.00031 0.00000 -0.03523 -0.03525 0.45951 D16 -1.16346 -0.00062 0.00000 -0.03912 -0.03918 -1.20264 D17 -0.00825 -0.00026 0.00000 0.00505 0.00505 -0.00319 D18 2.61865 -0.00006 0.00000 0.01506 0.01506 2.63371 D19 -1.87360 -0.00018 0.00000 0.01633 0.01631 -1.85729 D20 -2.65385 -0.00020 0.00000 0.01161 0.01159 -2.64226 D21 -0.02695 -0.00001 0.00000 0.02162 0.02160 -0.00535 D22 1.76399 -0.00012 0.00000 0.02289 0.02285 1.78683 D23 1.83627 0.00003 0.00000 0.01239 0.01239 1.84866 D24 -1.82002 0.00023 0.00000 0.02240 0.02240 -1.79762 D25 -0.02908 0.00011 0.00000 0.02367 0.02365 -0.00543 D26 -1.16646 -0.00019 0.00000 -0.01773 -0.01771 -1.18417 D27 0.88823 0.00006 0.00000 -0.01336 -0.01330 0.87493 D28 3.00000 -0.00003 0.00000 -0.01666 -0.01665 2.98334 D29 0.94112 -0.00008 0.00000 -0.01649 -0.01649 0.92463 D30 2.99582 0.00018 0.00000 -0.01212 -0.01209 2.98373 D31 -1.17560 0.00009 0.00000 -0.01542 -0.01544 -1.19105 D32 -3.10666 -0.00007 0.00000 -0.02000 -0.01999 -3.12665 D33 -1.05197 0.00019 0.00000 -0.01563 -0.01558 -1.06755 D34 1.05980 0.00009 0.00000 -0.01892 -0.01894 1.04086 D35 1.20494 0.00022 0.00000 -0.01273 -0.01277 1.19218 D36 -0.85694 0.00013 0.00000 -0.01062 -0.01072 -0.86767 D37 -2.96015 0.00024 0.00000 -0.01469 -0.01470 -2.97485 D38 -3.12916 -0.00011 0.00000 -0.01863 -0.01863 3.13540 D39 1.09214 -0.00020 0.00000 -0.01652 -0.01659 1.07555 D40 -1.01107 -0.00009 0.00000 -0.02059 -0.02056 -1.03163 D41 -0.89653 -0.00014 0.00000 -0.01965 -0.01966 -0.91618 D42 -2.95841 -0.00023 0.00000 -0.01754 -0.01761 -2.97603 D43 1.22156 -0.00012 0.00000 -0.02161 -0.02159 1.19998 D44 1.18772 0.00011 0.00000 -0.03050 -0.03057 1.15715 D45 -0.97441 0.00020 0.00000 -0.03154 -0.03156 -1.00597 D46 -2.98223 -0.00023 0.00000 -0.03657 -0.03665 -3.01888 D47 2.99289 0.00001 0.00000 -0.03061 -0.03063 2.96225 D48 0.83076 0.00010 0.00000 -0.03165 -0.03163 0.79913 D49 -1.17706 -0.00033 0.00000 -0.03668 -0.03672 -1.21378 D50 -0.52592 -0.00012 0.00000 -0.04143 -0.04143 -0.56734 D51 -2.68805 -0.00003 0.00000 -0.04247 -0.04242 -2.73047 D52 1.58732 -0.00046 0.00000 -0.04751 -0.04751 1.53981 D53 -1.19288 -0.00044 0.00000 -0.00310 -0.00305 -1.19594 D54 1.77714 -0.00025 0.00000 -0.00121 -0.00116 1.77598 D55 -2.94908 -0.00010 0.00000 0.00040 0.00038 -2.94870 D56 0.02094 0.00009 0.00000 0.00229 0.00227 0.02321 D57 0.58825 -0.00005 0.00000 0.01084 0.01075 0.59901 D58 -2.72491 0.00015 0.00000 0.01273 0.01265 -2.71226 D59 1.05119 -0.00033 0.00000 -0.03373 -0.03374 1.01745 D60 3.06310 0.00007 0.00000 -0.03204 -0.03200 3.03110 D61 -1.11559 -0.00027 0.00000 -0.03071 -0.03068 -1.14627 D62 -0.75750 -0.00022 0.00000 -0.03017 -0.03021 -0.78770 D63 1.25442 0.00018 0.00000 -0.02849 -0.02847 1.22595 D64 -2.92428 -0.00015 0.00000 -0.02715 -0.02715 -2.95142 D65 2.78424 -0.00026 0.00000 -0.03944 -0.03950 2.74474 D66 -1.48703 0.00014 0.00000 -0.03775 -0.03776 -1.52479 D67 0.61746 -0.00020 0.00000 -0.03642 -0.03644 0.58102 D68 -1.77155 0.00022 0.00000 -0.00378 -0.00382 -1.77537 D69 1.19798 0.00043 0.00000 -0.00089 -0.00092 1.19706 D70 -0.01580 -0.00013 0.00000 -0.00697 -0.00698 -0.02278 D71 2.95373 0.00009 0.00000 -0.00408 -0.00408 2.94965 D72 2.70676 -0.00008 0.00000 0.00293 0.00296 2.70972 D73 -0.60689 0.00013 0.00000 0.00582 0.00586 -0.60103 D74 -0.05993 0.00016 0.00000 0.05081 0.05079 -0.00914 D75 2.10176 0.00040 0.00000 0.05461 0.05457 2.15633 D76 -2.15223 -0.00007 0.00000 0.05367 0.05368 -2.09855 D77 -2.22758 -0.00001 0.00000 0.05232 0.05234 -2.17523 D78 -0.06588 0.00024 0.00000 0.05612 0.05612 -0.00976 D79 1.96331 -0.00024 0.00000 0.05518 0.05524 2.01855 D80 2.02048 0.00035 0.00000 0.05796 0.05792 2.07840 D81 -2.10101 0.00059 0.00000 0.06177 0.06170 -2.03931 D82 -0.07182 0.00011 0.00000 0.06083 0.06082 -0.01100 D83 -0.00802 0.00000 0.00000 0.00626 0.00624 -0.00178 D84 -2.97898 -0.00016 0.00000 0.00466 0.00464 -2.97434 D85 2.96246 0.00019 0.00000 0.00886 0.00885 2.97131 D86 -0.00849 0.00003 0.00000 0.00726 0.00724 -0.00125 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.101775 0.001800 NO RMS Displacement 0.023260 0.001200 NO Predicted change in Energy=-1.448705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068995 -0.006307 0.279829 2 6 0 1.417701 -1.143648 -0.239274 3 8 0 1.878155 -2.224192 0.092545 4 6 0 1.418405 1.135908 -0.229188 5 8 0 1.878929 2.213211 0.112916 6 6 0 0.285615 -0.704759 -1.099764 7 1 0 -0.074046 -1.344162 -1.909382 8 6 0 0.287587 0.705413 -1.095890 9 1 0 -0.066047 1.350044 -1.904118 10 6 0 -1.377960 -1.354369 0.134823 11 6 0 -1.378535 1.356290 0.131515 12 1 0 -1.219370 2.441956 0.026997 13 1 0 -1.219317 -2.440392 0.033086 14 6 0 -0.979735 0.763653 1.438975 15 1 0 0.026943 1.153128 1.752295 16 1 0 -1.714341 1.129356 2.210270 17 6 0 -0.972731 -0.758152 1.438702 18 1 0 0.040701 -1.138087 1.742088 19 1 0 -1.695296 -1.131143 2.217766 20 6 0 -2.312655 0.698113 -0.667676 21 1 0 -2.918900 1.253193 -1.397865 22 6 0 -2.312934 -0.698538 -0.664980 23 1 0 -2.920359 -1.256096 -1.392323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409680 0.000000 3 O 2.233946 1.220532 0.000000 4 C 1.409617 2.279578 3.406634 0.000000 5 O 2.233885 3.406651 4.437450 1.220532 0.000000 6 C 2.360415 1.488182 2.503290 2.330058 3.538897 7 H 3.342922 2.248283 2.931425 3.346821 4.534171 8 C 2.360628 2.330231 3.539049 1.488371 2.503405 9 H 3.341813 3.345402 4.532300 2.248298 2.931964 10 C 3.704025 2.828440 3.370559 3.762133 4.830677 11 C 3.710005 3.769100 4.840187 2.828702 3.368343 12 H 4.107464 4.458879 5.601063 2.954531 3.107920 13 H 4.098616 2.951202 3.105577 4.451549 5.591201 14 C 3.351300 3.493138 4.348290 2.944897 3.468661 15 H 2.771718 3.343013 4.193811 2.421309 2.690946 16 H 4.396586 4.580011 5.351362 3.970529 4.299445 17 C 3.340712 2.945908 3.476919 3.476615 4.326508 18 H 2.744650 2.412873 2.697565 3.309841 4.155055 19 H 4.380725 3.965849 4.298939 4.563139 5.328244 20 C 4.537932 4.182244 5.165336 3.782162 4.524845 21 H 5.411108 5.088545 6.109441 4.493527 5.120865 22 C 4.535764 3.781136 4.524013 4.180670 5.162860 23 H 5.408486 4.490093 5.115445 5.089150 6.110238 6 7 8 9 10 6 C 0.000000 7 H 1.092554 0.000000 8 C 1.410178 2.234571 0.000000 9 H 2.234472 2.694224 1.092629 0.000000 10 C 2.171101 2.424680 2.920857 3.632114 0.000000 11 C 2.921193 3.627588 2.169362 2.422079 2.710662 12 H 3.665568 4.404092 2.558785 2.500327 3.801166 13 H 2.561366 2.507299 3.666257 4.410238 1.102254 14 C 3.194141 4.058897 2.834614 3.514961 2.519010 15 H 3.413634 4.433344 2.894917 3.662893 3.298108 16 H 4.280201 5.077440 3.888205 4.437766 3.254155 17 C 2.833742 3.515780 3.186625 4.054752 1.489895 18 H 2.885113 3.659080 3.393164 4.415541 2.154687 19 H 3.887392 4.439277 4.276106 5.079436 2.118769 20 C 2.984251 3.274766 2.635276 2.645950 2.393814 21 H 3.767141 3.886013 3.266927 2.899042 3.394556 22 C 2.634679 2.641588 2.986549 3.283391 1.394265 23 H 3.266165 2.894236 3.771778 3.898846 2.172746 11 12 13 14 15 11 C 0.000000 12 H 1.102238 0.000000 13 H 3.801294 4.882352 0.000000 14 C 1.489869 2.206311 3.507111 0.000000 15 H 2.154895 2.488178 4.173995 1.123950 0.000000 16 H 2.117897 2.595110 4.210496 1.126180 1.800660 17 C 2.518786 3.506342 2.206013 1.521821 2.179606 18 H 3.290910 4.164856 2.490850 2.179399 2.291279 19 H 3.261917 4.218176 2.591045 2.169976 2.898391 20 C 1.394447 2.172287 3.396568 2.493782 3.396619 21 H 2.173098 2.516305 4.310310 3.470975 4.314107 22 C 2.393705 3.396678 2.171946 2.888260 3.840171 23 H 3.394682 4.310850 2.515530 3.982669 4.937568 16 17 18 19 20 16 H 0.000000 17 C 2.169790 0.000000 18 H 2.905282 1.124027 0.000000 19 H 2.260592 1.126128 1.800001 0.000000 20 C 2.970947 2.890145 3.836258 3.471756 0.000000 21 H 3.805908 3.984871 4.933230 4.500561 1.099464 22 C 3.459273 2.495031 3.395111 2.979739 1.396654 23 H 4.485927 3.472162 4.313506 3.814332 2.171026 21 22 23 21 H 0.000000 22 C 2.171076 0.000000 23 H 2.509296 1.099483 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 8 0 -2.076971 -0.006673 0.274509 2 6 0 -1.430363 1.136572 -0.237435 3 8 0 -1.896744 2.213079 0.099196 4 6 0 -1.419832 -1.142981 -0.239292 5 8 0 -1.875649 -2.224320 0.096319 6 6 0 -0.294572 0.707788 -1.098137 7 1 0 0.063390 1.353196 -1.903734 8 6 0 -0.289589 -0.702377 -1.101654 9 1 0 0.068681 -1.341008 -1.912599 10 6 0 1.363544 1.359100 0.142882 11 6 0 1.377506 -1.351469 0.125375 12 1 0 1.223892 -2.437343 0.014879 13 1 0 1.199725 2.444847 0.046545 14 6 0 0.973424 -0.767673 1.435188 15 1 0 -0.031883 -1.163743 1.744620 16 1 0 1.708432 -1.133795 2.205902 17 6 0 0.958908 0.754059 1.442875 18 1 0 -0.056933 1.127398 1.746390 19 1 0 1.678215 1.126512 2.225205 20 6 0 2.309807 -0.684513 -0.668645 21 1 0 2.920103 -1.232760 -1.400620 22 6 0 2.303187 0.712089 -0.658631 23 1 0 2.909165 1.276443 -1.381930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200903 0.8807949 0.6754314 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578636148 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504172538635E-01 A.U. after 15 cycles Convg = 0.3907D-08 -V/T = 0.9989 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 8 -0.000056230 0.000007981 -0.000066321 2 6 -0.000107033 0.000018222 0.000082887 3 8 -0.000003680 -0.000004127 -0.000014161 4 6 0.000049582 -0.000012632 -0.000120688 5 8 -0.000022129 0.000016445 0.000022478 6 6 0.000048295 0.000001768 0.000033624 7 1 0.000035385 0.000016604 -0.000017750 8 6 -0.000001504 -0.000010103 0.000139737 9 1 -0.000006178 -0.000017014 0.000017850 10 6 0.000154059 -0.000074788 0.000154213 11 6 0.000022806 0.000048228 0.000074810 12 1 -0.000003122 0.000003250 0.000020543 13 1 0.000029415 -0.000003149 -0.000005310 14 6 -0.000020568 0.000144763 -0.000073267 15 1 0.000033204 0.000026936 -0.000064389 16 1 0.000021557 0.000056811 0.000016255 17 6 -0.000024769 -0.000179509 -0.000053317 18 1 0.000008510 -0.000059947 -0.000008929 19 1 -0.000058584 -0.000022011 -0.000042929 20 6 -0.000006984 0.000052932 -0.000032736 21 1 -0.000013929 0.000010873 0.000005060 22 6 -0.000060970 -0.000011547 -0.000063139 23 1 -0.000017134 -0.000009986 -0.000004523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179509 RMS 0.000057461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231237 RMS 0.000033620 Search for a saddle point. Step number 13 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 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07790 0.00117 0.00713 0.00933 0.01161 Eigenvalues --- 0.01352 0.01991 0.02128 0.02304 0.02490 Eigenvalues --- 0.02800 0.03011 0.03120 0.03715 0.03794 Eigenvalues --- 0.04005 0.04859 0.05114 0.05201 0.05377 Eigenvalues --- 0.06272 0.06935 0.07057 0.07513 0.08269 Eigenvalues --- 0.08698 0.08823 0.08918 0.09749 0.10392 Eigenvalues --- 0.11822 0.12900 0.13010 0.14839 0.15343 Eigenvalues --- 0.15759 0.20102 0.22415 0.24995 0.25019 Eigenvalues --- 0.27971 0.30214 0.31053 0.31111 0.31127 Eigenvalues --- 0.31150 0.31615 0.31833 0.33395 0.33463 Eigenvalues --- 0.33620 0.33804 0.33812 0.34312 0.34336 Eigenvalues --- 0.34947 0.37295 0.41265 0.43096 0.46684 Eigenvalues --- 0.57065 0.94845 0.95349 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.58544 -0.57633 0.16039 0.14130 0.13834 D18 D20 D15 D73 D12 1 -0.13081 0.11993 0.11501 -0.11004 0.10962 RFO step: Lambda0=3.509257100D-08 Lambda=-1.15305143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00954977 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 -0.00002 0.00000 -0.00022 -0.00022 2.66369 R2 2.66379 -0.00003 0.00000 -0.00013 -0.00013 2.66366 R3 2.30647 0.00000 0.00000 -0.00001 -0.00001 2.30646 R4 2.81226 -0.00009 0.00000 -0.00035 -0.00036 2.81190 R5 2.30647 0.00001 0.00000 0.00003 0.00003 2.30650 R6 2.81261 -0.00008 0.00000 -0.00101 -0.00101 2.81160 R7 2.06463 -0.00001 0.00000 0.00006 0.00006 2.06468 R8 2.66485 0.00000 0.00000 -0.00038 -0.00039 2.66446 R9 4.10279 -0.00005 0.00000 -0.00407 -0.00407 4.09871 R10 2.06477 -0.00002 0.00000 -0.00034 -0.00034 2.06443 R11 4.09950 -0.00003 0.00000 0.00389 0.00389 4.10339 R12 2.08296 0.00001 0.00000 0.00003 0.00003 2.08299 R13 2.81549 -0.00013 0.00000 -0.00085 -0.00085 2.81464 R14 2.63478 0.00013 0.00000 0.00094 0.00095 2.63572 R15 2.08293 0.00000 0.00000 0.00006 0.00006 2.08299 R16 2.81545 -0.00009 0.00000 -0.00067 -0.00067 2.81477 R17 2.63512 0.00004 0.00000 -0.00008 -0.00007 2.63505 R18 2.12396 0.00002 0.00000 0.00034 0.00034 2.12430 R19 2.12817 0.00002 0.00000 0.00000 0.00000 2.12817 R20 2.87582 0.00023 0.00000 0.00205 0.00205 2.87787 R21 2.12410 0.00003 0.00000 0.00005 0.00005 2.12415 R22 2.12807 0.00002 0.00000 0.00019 0.00019 2.12826 R23 2.07769 0.00001 0.00000 0.00008 0.00008 2.07777 R24 2.63929 0.00009 0.00000 0.00061 0.00062 2.63991 R25 2.07772 0.00002 0.00000 0.00002 0.00002 2.07775 A1 1.88341 0.00003 0.00000 0.00033 0.00033 1.88374 A2 2.02624 0.00003 0.00000 0.00015 0.00015 2.02640 A3 1.90334 -0.00003 0.00000 -0.00020 -0.00021 1.90313 A4 2.35360 0.00000 0.00000 0.00004 0.00005 2.35365 A5 2.02623 0.00003 0.00000 0.00031 0.00031 2.02654 A6 1.90346 -0.00003 0.00000 -0.00046 -0.00047 1.90299 A7 2.35348 0.00000 0.00000 0.00017 0.00017 2.35365 A8 2.10169 0.00001 0.00000 0.00023 0.00023 2.10192 A9 1.86739 0.00001 0.00000 -0.00019 -0.00020 1.86719 A10 1.73741 -0.00005 0.00000 -0.00004 -0.00002 1.73739 A11 2.19905 -0.00001 0.00000 -0.00025 -0.00024 2.19881 A12 1.56483 0.00001 0.00000 -0.00157 -0.00156 1.56327 A13 1.87414 0.00003 0.00000 0.00220 0.00218 1.87632 A14 1.86701 0.00001 0.00000 0.00059 0.00058 1.86759 A15 2.10134 -0.00001 0.00000 0.00038 0.00038 2.10172 A16 1.73886 0.00000 0.00000 -0.00167 -0.00166 1.73720 A17 2.19876 -0.00001 0.00000 0.00044 0.00044 2.19920 A18 1.87602 0.00002 0.00000 -0.00166 -0.00169 1.87434 A19 1.56373 0.00000 0.00000 0.00039 0.00040 1.56413 A20 1.70322 0.00001 0.00000 -0.00093 -0.00092 1.70230 A21 1.74113 -0.00003 0.00000 0.00169 0.00169 1.74281 A22 1.61770 0.00001 0.00000 0.00186 0.00186 1.61957 A23 2.02185 0.00000 0.00000 0.00006 0.00006 2.02191 A24 2.10252 0.00001 0.00000 0.00081 0.00082 2.10334 A25 2.08998 0.00000 0.00000 -0.00191 -0.00192 2.08806 A26 1.70214 0.00002 0.00000 0.00068 0.00069 1.70283 A27 1.74324 -0.00005 0.00000 -0.00269 -0.00270 1.74055 A28 1.61942 0.00002 0.00000 -0.00174 -0.00174 1.61768 A29 2.02234 0.00000 0.00000 -0.00055 -0.00054 2.02180 A30 2.10283 0.00000 0.00000 0.00009 0.00009 2.10292 A31 2.08807 0.00001 0.00000 0.00196 0.00194 2.09001 A32 1.92468 -0.00004 0.00000 -0.00138 -0.00136 1.92332 A33 1.87261 -0.00002 0.00000 0.00062 0.00063 1.87324 A34 1.98106 0.00001 0.00000 0.00025 0.00020 1.98126 A35 1.85541 0.00000 0.00000 -0.00103 -0.00104 1.85437 A36 1.92032 0.00002 0.00000 0.00040 0.00041 1.92072 A37 1.90482 0.00003 0.00000 0.00110 0.00112 1.90595 A38 1.98130 0.00000 0.00000 -0.00014 -0.00018 1.98112 A39 1.92428 -0.00005 0.00000 -0.00075 -0.00074 1.92354 A40 1.87378 -0.00002 0.00000 -0.00203 -0.00202 1.87177 A41 1.91996 0.00003 0.00000 0.00100 0.00102 1.92098 A42 1.90512 0.00003 0.00000 0.00061 0.00063 1.90575 A43 1.85441 0.00001 0.00000 0.00136 0.00135 1.85575 A44 2.10797 0.00000 0.00000 -0.00023 -0.00023 2.10774 A45 2.06125 0.00000 0.00000 0.00050 0.00049 2.06174 A46 2.10138 0.00000 0.00000 -0.00029 -0.00028 2.10109 A47 2.06162 0.00000 0.00000 -0.00029 -0.00030 2.06132 A48 2.10763 0.00000 0.00000 0.00052 0.00053 2.10816 A49 2.10127 0.00000 0.00000 -0.00008 -0.00008 2.10119 D1 3.12205 -0.00002 0.00000 0.00192 0.00193 3.12398 D2 -0.01770 0.00001 0.00000 0.00414 0.00415 -0.01355 D3 -3.12291 -0.00001 0.00000 -0.00283 -0.00284 -3.12575 D4 0.01570 0.00001 0.00000 0.00067 0.00066 0.01636 D5 2.68571 -0.00003 0.00000 -0.00806 -0.00806 2.67765 D6 0.01297 -0.00003 0.00000 -0.00757 -0.00757 0.00540 D7 -1.93483 -0.00005 0.00000 -0.00989 -0.00987 -1.94470 D8 -0.45355 0.00001 0.00000 -0.00525 -0.00525 -0.45880 D9 -3.12628 0.00000 0.00000 -0.00476 -0.00477 -3.13104 D10 1.20911 -0.00001 0.00000 -0.00708 -0.00706 1.20204 D11 -0.00757 -0.00003 0.00000 -0.00543 -0.00542 -0.01300 D12 -2.67831 -0.00002 0.00000 -0.00818 -0.00818 -2.68649 D13 1.94273 -0.00001 0.00000 -0.00772 -0.00774 1.93499 D14 3.13024 0.00000 0.00000 -0.00100 -0.00099 3.12925 D15 0.45951 0.00002 0.00000 -0.00375 -0.00375 0.45576 D16 -1.20264 0.00002 0.00000 -0.00329 -0.00330 -1.20594 D17 -0.00319 0.00004 0.00000 0.00769 0.00769 0.00449 D18 2.63371 0.00002 0.00000 0.01062 0.01063 2.64434 D19 -1.85729 0.00003 0.00000 0.01001 0.01000 -1.84728 D20 -2.64226 0.00003 0.00000 0.00805 0.00805 -2.63422 D21 -0.00535 0.00001 0.00000 0.01098 0.01098 0.00563 D22 1.78683 0.00002 0.00000 0.01036 0.01036 1.79719 D23 1.84866 0.00000 0.00000 0.00846 0.00847 1.85713 D24 -1.79762 -0.00001 0.00000 0.01140 0.01140 -1.78621 D25 -0.00543 -0.00001 0.00000 0.01078 0.01078 0.00535 D26 -1.18417 0.00000 0.00000 -0.00790 -0.00790 -1.19207 D27 0.87493 -0.00001 0.00000 -0.00767 -0.00767 0.86726 D28 2.98334 -0.00001 0.00000 -0.00894 -0.00895 2.97439 D29 0.92463 0.00000 0.00000 -0.00797 -0.00797 0.91666 D30 2.98373 0.00000 0.00000 -0.00775 -0.00774 2.97599 D31 -1.19105 -0.00001 0.00000 -0.00901 -0.00902 -1.20006 D32 -3.12665 0.00000 0.00000 -0.00833 -0.00833 -3.13498 D33 -1.06755 -0.00001 0.00000 -0.00811 -0.00810 -1.07565 D34 1.04086 -0.00002 0.00000 -0.00938 -0.00938 1.03148 D35 1.19218 -0.00002 0.00000 -0.00833 -0.00833 1.18385 D36 -0.86767 -0.00001 0.00000 -0.00729 -0.00729 -0.87496 D37 -2.97485 -0.00001 0.00000 -0.00847 -0.00846 -2.98331 D38 3.13540 0.00000 0.00000 -0.00887 -0.00887 3.12652 D39 1.07555 0.00000 0.00000 -0.00783 -0.00784 1.06771 D40 -1.03163 0.00000 0.00000 -0.00901 -0.00901 -1.04063 D41 -0.91618 -0.00001 0.00000 -0.00864 -0.00864 -0.92482 D42 -2.97603 0.00000 0.00000 -0.00760 -0.00760 -2.98363 D43 1.19998 0.00000 0.00000 -0.00877 -0.00877 1.19121 D44 1.15715 -0.00002 0.00000 -0.01054 -0.01055 1.14660 D45 -1.00597 -0.00003 0.00000 -0.01118 -0.01118 -1.01716 D46 -3.01888 0.00000 0.00000 -0.01127 -0.01128 -3.03016 D47 2.96225 -0.00002 0.00000 -0.01068 -0.01068 2.95157 D48 0.79913 -0.00003 0.00000 -0.01132 -0.01131 0.78782 D49 -1.21378 0.00000 0.00000 -0.01140 -0.01141 -1.22519 D50 -0.56734 -0.00001 0.00000 -0.01327 -0.01326 -0.58061 D51 -2.73047 -0.00001 0.00000 -0.01391 -0.01390 -2.74436 D52 1.53981 0.00001 0.00000 -0.01399 -0.01399 1.52582 D53 -1.19594 0.00003 0.00000 -0.00100 -0.00099 -1.19693 D54 1.77598 0.00003 0.00000 0.00000 0.00001 1.77598 D55 -2.94870 0.00001 0.00000 -0.00117 -0.00117 -2.94987 D56 0.02321 0.00001 0.00000 -0.00017 -0.00017 0.02304 D57 0.59901 -0.00001 0.00000 0.00175 0.00174 0.60075 D58 -2.71226 -0.00001 0.00000 0.00274 0.00274 -2.70952 D59 1.01745 0.00000 0.00000 -0.01092 -0.01091 1.00654 D60 3.03110 -0.00003 0.00000 -0.01252 -0.01250 3.01860 D61 -1.14627 -0.00001 0.00000 -0.01055 -0.01054 -1.15681 D62 -0.78770 0.00001 0.00000 -0.01009 -0.01009 -0.79780 D63 1.22595 -0.00002 0.00000 -0.01169 -0.01168 1.21427 D64 -2.95142 0.00000 0.00000 -0.00973 -0.00972 -2.96114 D65 2.74474 -0.00001 0.00000 -0.01407 -0.01408 2.73066 D66 -1.52479 -0.00004 0.00000 -0.01567 -0.01567 -1.54046 D67 0.58102 -0.00001 0.00000 -0.01371 -0.01371 0.56731 D68 -1.77537 -0.00004 0.00000 -0.00152 -0.00153 -1.77690 D69 1.19706 -0.00004 0.00000 -0.00167 -0.00168 1.19538 D70 -0.02278 0.00000 0.00000 -0.00176 -0.00176 -0.02454 D71 2.94965 -0.00001 0.00000 -0.00192 -0.00191 2.94774 D72 2.70972 0.00001 0.00000 0.00229 0.00230 2.71202 D73 -0.60103 0.00001 0.00000 0.00214 0.00215 -0.59889 D74 -0.00914 0.00002 0.00000 0.01809 0.01809 0.00895 D75 2.15633 -0.00001 0.00000 0.01777 0.01777 2.17410 D76 -2.09855 0.00003 0.00000 0.02033 0.02033 -2.07821 D77 -2.17523 0.00005 0.00000 0.01942 0.01942 -2.15581 D78 -0.00976 0.00001 0.00000 0.01910 0.01910 0.00934 D79 2.01855 0.00006 0.00000 0.02166 0.02166 2.04021 D80 2.07840 0.00002 0.00000 0.01980 0.01980 2.09820 D81 -2.03931 -0.00002 0.00000 0.01948 0.01947 -2.01984 D82 -0.01100 0.00003 0.00000 0.02204 0.02204 0.01104 D83 -0.00178 0.00001 0.00000 0.00357 0.00357 0.00179 D84 -2.97434 0.00001 0.00000 0.00252 0.00252 -2.97182 D85 2.97131 0.00000 0.00000 0.00342 0.00342 2.97474 D86 -0.00125 0.00000 0.00000 0.00237 0.00237 0.00113 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.041294 0.001800 NO RMS Displacement 0.009549 0.001200 NO Predicted change in Energy=-5.791800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.068428 0.005345 0.279744 2 6 0 1.416555 -1.136478 -0.228367 3 8 0 1.875756 -2.214127 0.114397 4 6 0 1.417838 1.143201 -0.238759 5 8 0 1.876949 2.223546 0.095614 6 6 0 0.287492 -0.704984 -1.096211 7 1 0 -0.066648 -1.349094 -1.904572 8 6 0 0.286044 0.704982 -1.099374 9 1 0 -0.073820 1.345000 -1.908277 10 6 0 -1.378377 -1.356347 0.130547 11 6 0 -1.377509 1.355090 0.135543 12 1 0 -1.217863 2.441011 0.034096 13 1 0 -1.219223 -2.442021 0.025752 14 6 0 -0.971947 0.758186 1.438567 15 1 0 0.041625 1.138734 1.741091 16 1 0 -1.694183 1.131546 2.217834 17 6 0 -0.978989 -0.764703 1.437794 18 1 0 0.027987 -1.155145 1.749312 19 1 0 -1.713284 -1.131924 2.208734 20 6 0 -2.312824 0.699726 -0.664493 21 1 0 -2.920703 1.257711 -1.391163 22 6 0 -2.312766 -0.697251 -0.668128 23 1 0 -2.919736 -1.251585 -1.398328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409565 0.000000 3 O 2.233947 1.220524 0.000000 4 C 1.409549 2.279703 3.406767 0.000000 5 O 2.234052 3.406859 4.437713 1.220547 0.000000 6 C 2.359990 1.487994 2.503131 2.329956 3.538801 7 H 3.341301 2.248280 2.932141 3.345171 4.532337 8 C 2.359736 2.329740 3.538591 1.487835 2.503001 9 H 3.342355 3.346797 4.534252 2.247901 2.931369 10 C 3.709033 2.826448 3.365327 3.768679 4.838802 11 C 3.703659 3.761268 4.829440 2.828244 3.368576 12 H 4.097868 4.450559 5.589923 2.950539 3.103053 13 H 4.106429 2.952345 3.104623 4.458461 5.599882 14 C 3.339689 3.474674 4.324059 2.944951 3.473761 15 H 2.743727 3.308442 4.153535 2.411181 2.693108 16 H 4.379700 4.561198 5.325640 3.964803 4.295261 17 C 3.349747 2.941588 3.464359 3.492236 4.345971 18 H 2.769434 2.416544 2.684892 3.341632 4.191531 19 H 4.394967 3.966784 4.294022 4.579339 5.349227 20 C 4.535319 4.179727 5.161532 3.780973 4.522609 21 H 5.408492 5.088816 6.109533 4.490444 5.114764 22 C 4.537286 3.780760 4.522938 4.181988 5.164114 23 H 5.410876 4.492826 5.119723 5.088629 6.108731 6 7 8 9 10 6 C 0.000000 7 H 1.092584 0.000000 8 C 1.409971 2.234271 0.000000 9 H 2.234375 2.694107 1.092451 0.000000 10 C 2.168946 2.421238 2.920973 3.627113 0.000000 11 C 2.921190 3.632222 2.171421 2.424233 2.711442 12 H 3.666193 4.410060 2.561306 2.506569 3.801972 13 H 2.558571 2.499814 3.665429 4.403855 1.102270 14 C 3.186244 4.054229 2.833111 3.514591 2.519395 15 H 3.392644 4.414960 2.883770 3.657016 3.291760 16 H 4.275836 5.079043 3.886789 4.438010 3.262838 17 C 2.833500 3.513587 3.193354 4.057878 1.489446 18 H 2.892575 3.660252 3.411991 4.431597 2.153774 19 H 3.886907 4.435974 4.279617 5.076690 2.116930 20 C 2.986844 3.283408 2.635008 2.641310 2.394309 21 H 3.772491 3.899315 3.267090 2.894783 3.395243 22 C 2.635271 2.645513 2.984300 3.274391 1.394766 23 H 3.267470 2.899294 3.767566 3.886070 2.173528 11 12 13 14 15 11 C 0.000000 12 H 1.102271 0.000000 13 H 3.801994 4.883039 0.000000 14 C 1.489512 2.205655 3.506923 0.000000 15 H 2.153726 2.489190 4.165805 1.124129 0.000000 16 H 2.118063 2.590423 4.219145 1.126180 1.800102 17 C 2.519563 3.507710 2.205668 1.522905 2.180989 18 H 3.298628 4.174500 2.486412 2.181115 2.293934 19 H 3.255166 4.211931 2.593426 2.171463 2.907625 20 C 1.394408 2.172335 3.397495 2.494840 3.394553 21 H 2.172962 2.516193 4.311694 3.471966 4.312837 22 C 2.394305 3.397149 2.172907 2.890373 3.836448 23 H 3.394993 4.310856 2.517318 3.985101 4.933481 16 17 18 19 20 16 H 0.000000 17 C 2.171572 0.000000 18 H 2.900748 1.124051 0.000000 19 H 2.263569 1.126228 1.801009 0.000000 20 C 2.979428 2.888473 3.840104 3.459743 0.000000 21 H 3.813808 3.982890 4.937533 4.486366 1.099506 22 C 3.472164 2.493676 3.395999 2.970632 1.396982 23 H 4.500880 3.470899 4.313469 3.805357 2.171283 21 22 23 21 H 0.000000 22 C 2.171232 0.000000 23 H 2.509307 1.099496 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 8 0 -2.076907 0.006873 0.272745 2 6 0 -1.418462 1.143131 -0.239349 3 8 0 -1.873467 2.224582 0.096976 4 6 0 -1.430364 -1.136540 -0.238547 5 8 0 -1.895335 -2.213076 0.099990 6 6 0 -0.289297 0.702116 -1.102260 7 1 0 0.069833 1.340582 -1.912894 8 6 0 -0.294425 -0.707840 -1.098494 9 1 0 0.064434 -1.353502 -1.903347 10 6 0 1.376575 1.351746 0.125412 11 6 0 1.363034 -1.359600 0.143725 12 1 0 1.198569 -2.445252 0.047218 13 1 0 1.222750 2.437620 0.014892 14 6 0 0.957063 -0.754405 1.442791 15 1 0 -0.059016 -1.128735 1.744666 16 1 0 1.675630 -1.127283 2.225673 17 6 0 0.971217 0.768412 1.434556 18 1 0 -0.034688 1.165068 1.741653 19 1 0 1.705322 1.136001 2.205502 20 6 0 2.303363 -0.712546 -0.657197 21 1 0 2.910414 -1.276928 -1.379607 22 6 0 2.309836 0.684381 -0.667695 23 1 0 2.921182 1.232280 -1.399101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200329 0.8815252 0.6757246 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6065724628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504145260432E-01 A.U. after 13 cycles Convg = 0.8525D-08 -V/T = 0.9989 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 8 0.000195967 -0.000037798 0.000182080 2 6 0.000391432 -0.000039513 -0.000294593 3 8 -0.000006262 -0.000047120 0.000080665 4 6 -0.000163582 0.000089481 0.000329920 5 8 0.000105511 -0.000013731 -0.000090950 6 6 -0.000319134 -0.000117601 0.000024900 7 1 0.000020444 -0.000010048 -0.000032102 8 6 -0.000075438 0.000142889 -0.000248013 9 1 0.000019603 0.000010476 -0.000108488 10 6 -0.000397426 0.000172450 -0.000405922 11 6 -0.000092346 -0.000091866 -0.000207126 12 1 -0.000023545 -0.000003213 -0.000024104 13 1 -0.000051006 0.000013700 -0.000043722 14 6 0.000046436 -0.000494155 0.000174018 15 1 -0.000044381 -0.000119662 0.000080720 16 1 -0.000016894 -0.000149978 -0.000018045 17 6 0.000052826 0.000557496 0.000168005 18 1 -0.000045125 0.000142756 0.000085483 19 1 0.000089225 0.000127821 0.000071308 20 6 0.000067424 -0.000231188 0.000050627 21 1 0.000019060 -0.000005364 0.000006321 22 6 0.000192628 0.000103241 0.000188607 23 1 0.000034582 0.000000924 0.000030410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557496 RMS 0.000169925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000726612 RMS 0.000098565 Search for a saddle point. Step number 14 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 4 5 6 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07761 0.00166 0.00679 0.00914 0.01131 Eigenvalues --- 0.01412 0.01970 0.02129 0.02313 0.02488 Eigenvalues --- 0.02774 0.02972 0.03108 0.03699 0.03790 Eigenvalues --- 0.04106 0.04835 0.05114 0.05226 0.05382 Eigenvalues --- 0.06315 0.06927 0.07063 0.07513 0.08268 Eigenvalues --- 0.08695 0.08875 0.08960 0.09749 0.10400 Eigenvalues --- 0.11820 0.12876 0.13011 0.14836 0.15339 Eigenvalues --- 0.15760 0.20101 0.22448 0.24993 0.25020 Eigenvalues --- 0.28090 0.30223 0.31053 0.31113 0.31138 Eigenvalues --- 0.31151 0.31776 0.31834 0.33410 0.33464 Eigenvalues --- 0.33626 0.33809 0.33822 0.34312 0.34349 Eigenvalues --- 0.35023 0.37316 0.41324 0.43096 0.46710 Eigenvalues --- 0.57549 0.94845 0.95394 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.58557 0.57715 -0.16070 -0.14156 -0.13923 D18 D15 D20 D12 D8 1 0.13374 -0.11825 -0.11655 -0.11184 0.11148 RFO step: Lambda0=6.287324271D-08 Lambda=-1.09361014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448315 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 0.00010 0.00000 0.00017 0.00017 2.66386 R2 2.66366 0.00015 0.00000 0.00019 0.00020 2.66386 R3 2.30646 0.00006 0.00000 0.00004 0.00004 2.30649 R4 2.81190 0.00029 0.00000 0.00044 0.00044 2.81234 R5 2.30650 0.00000 0.00000 0.00000 0.00000 2.30649 R6 2.81160 0.00024 0.00000 0.00066 0.00066 2.81226 R7 2.06468 0.00002 0.00000 -0.00001 -0.00001 2.06467 R8 2.66446 0.00008 0.00000 0.00028 0.00027 2.66473 R9 4.09871 0.00012 0.00000 0.00203 0.00203 4.10074 R10 2.06443 0.00008 0.00000 0.00021 0.00021 2.06465 R11 4.10339 0.00004 0.00000 -0.00135 -0.00135 4.10204 R12 2.08299 -0.00002 0.00000 -0.00004 -0.00004 2.08295 R13 2.81464 0.00036 0.00000 0.00072 0.00072 2.81536 R14 2.63572 -0.00036 0.00000 -0.00075 -0.00075 2.63498 R15 2.08299 0.00000 0.00000 -0.00005 -0.00005 2.08294 R16 2.81477 0.00021 0.00000 0.00050 0.00050 2.81527 R17 2.63505 -0.00013 0.00000 -0.00010 -0.00010 2.63495 R18 2.12430 -0.00006 0.00000 -0.00021 -0.00021 2.12409 R19 2.12817 -0.00005 0.00000 -0.00006 -0.00006 2.12812 R20 2.87787 -0.00073 0.00000 -0.00177 -0.00178 2.87610 R21 2.12415 -0.00007 0.00000 -0.00008 -0.00008 2.12407 R22 2.12826 -0.00005 0.00000 -0.00014 -0.00014 2.12812 R23 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07772 R24 2.63991 -0.00029 0.00000 -0.00056 -0.00056 2.63935 R25 2.07775 -0.00004 0.00000 -0.00004 -0.00004 2.07770 A1 1.88374 -0.00007 0.00000 -0.00025 -0.00025 1.88349 A2 2.02640 -0.00005 0.00000 -0.00011 -0.00011 2.02629 A3 1.90313 0.00006 0.00000 0.00018 0.00018 1.90331 A4 2.35365 -0.00001 0.00000 -0.00006 -0.00006 2.35359 A5 2.02654 -0.00007 0.00000 -0.00023 -0.00024 2.02631 A6 1.90299 0.00007 0.00000 0.00032 0.00031 1.90331 A7 2.35365 0.00000 0.00000 -0.00008 -0.00008 2.35357 A8 2.10192 -0.00004 0.00000 -0.00044 -0.00044 2.10148 A9 1.86719 -0.00003 0.00000 0.00005 0.00005 1.86723 A10 1.73739 0.00017 0.00000 0.00074 0.00074 1.73813 A11 2.19881 0.00002 0.00000 -0.00010 -0.00010 2.19871 A12 1.56327 0.00002 0.00000 0.00118 0.00118 1.56445 A13 1.87632 -0.00010 0.00000 -0.00102 -0.00103 1.87529 A14 1.86759 -0.00003 0.00000 -0.00030 -0.00030 1.86729 A15 2.10172 0.00003 0.00000 0.00002 0.00002 2.10174 A16 1.73720 0.00004 0.00000 0.00071 0.00071 1.73791 A17 2.19920 0.00000 0.00000 -0.00035 -0.00035 2.19884 A18 1.87434 -0.00005 0.00000 0.00063 0.00062 1.87496 A19 1.56413 0.00002 0.00000 -0.00001 -0.00001 1.56412 A20 1.70230 -0.00005 0.00000 0.00043 0.00043 1.70273 A21 1.74281 0.00008 0.00000 -0.00051 -0.00051 1.74230 A22 1.61957 -0.00001 0.00000 -0.00084 -0.00084 1.61872 A23 2.02191 0.00004 0.00000 0.00019 0.00020 2.02211 A24 2.10334 -0.00003 0.00000 -0.00063 -0.00063 2.10271 A25 2.08806 -0.00002 0.00000 0.00079 0.00079 2.08885 A26 1.70283 -0.00005 0.00000 -0.00030 -0.00030 1.70254 A27 1.74055 0.00012 0.00000 0.00126 0.00125 1.74180 A28 1.61768 -0.00004 0.00000 0.00074 0.00074 1.61842 A29 2.02180 0.00002 0.00000 0.00032 0.00033 2.02213 A30 2.10292 0.00001 0.00000 -0.00014 -0.00014 2.10279 A31 2.09001 -0.00004 0.00000 -0.00086 -0.00086 2.08915 A32 1.92332 0.00008 0.00000 0.00091 0.00091 1.92423 A33 1.87324 0.00005 0.00000 -0.00009 -0.00009 1.87315 A34 1.98126 0.00002 0.00000 -0.00002 -0.00003 1.98123 A35 1.85437 0.00002 0.00000 0.00061 0.00061 1.85498 A36 1.92072 -0.00007 0.00000 -0.00050 -0.00050 1.92023 A37 1.90595 -0.00010 0.00000 -0.00088 -0.00087 1.90507 A38 1.98112 0.00000 0.00000 0.00010 0.00009 1.98121 A39 1.92354 0.00012 0.00000 0.00080 0.00081 1.92435 A40 1.87177 0.00008 0.00000 0.00123 0.00123 1.87300 A41 1.92098 -0.00009 0.00000 -0.00077 -0.00077 1.92021 A42 1.90575 -0.00010 0.00000 -0.00070 -0.00070 1.90505 A43 1.85575 -0.00002 0.00000 -0.00069 -0.00069 1.85507 A44 2.10774 -0.00001 0.00000 0.00004 0.00005 2.10779 A45 2.06174 0.00000 0.00000 -0.00022 -0.00023 2.06151 A46 2.10109 0.00001 0.00000 0.00024 0.00024 2.10134 A47 2.06132 0.00003 0.00000 0.00014 0.00014 2.06146 A48 2.10816 -0.00004 0.00000 -0.00036 -0.00036 2.10780 A49 2.10119 0.00001 0.00000 0.00016 0.00016 2.10135 D1 3.12398 0.00005 0.00000 -0.00091 -0.00091 3.12307 D2 -0.01355 -0.00004 0.00000 -0.00278 -0.00277 -0.01632 D3 -3.12575 0.00007 0.00000 0.00300 0.00300 -3.12276 D4 0.01636 -0.00003 0.00000 -0.00008 -0.00008 0.01628 D5 2.67765 0.00002 0.00000 0.00376 0.00376 2.68140 D6 0.00540 0.00009 0.00000 0.00469 0.00469 0.01009 D7 -1.94470 0.00014 0.00000 0.00550 0.00550 -1.93919 D8 -0.45880 -0.00009 0.00000 0.00140 0.00140 -0.45740 D9 -3.13104 -0.00002 0.00000 0.00233 0.00233 -3.12871 D10 1.20204 0.00003 0.00000 0.00314 0.00314 1.20519 D11 -0.01300 0.00009 0.00000 0.00303 0.00303 -0.00997 D12 -2.68649 0.00009 0.00000 0.00432 0.00432 -2.68217 D13 1.93499 0.00004 0.00000 0.00390 0.00390 1.93889 D14 3.12925 -0.00004 0.00000 -0.00087 -0.00087 3.12838 D15 0.45576 -0.00004 0.00000 0.00042 0.00042 0.45618 D16 -1.20594 -0.00009 0.00000 0.00000 0.00000 -1.20595 D17 0.00449 -0.00011 0.00000 -0.00457 -0.00457 -0.00007 D18 2.64434 -0.00010 0.00000 -0.00582 -0.00582 2.63852 D19 -1.84728 -0.00012 0.00000 -0.00550 -0.00550 -1.85278 D20 -2.63422 -0.00001 0.00000 -0.00345 -0.00345 -2.63767 D21 0.00563 0.00000 0.00000 -0.00471 -0.00471 0.00092 D22 1.79719 -0.00002 0.00000 -0.00438 -0.00438 1.79281 D23 1.85713 0.00003 0.00000 -0.00414 -0.00414 1.85299 D24 -1.78621 0.00004 0.00000 -0.00539 -0.00539 -1.79160 D25 0.00535 0.00002 0.00000 -0.00507 -0.00507 0.00029 D26 -1.19207 -0.00001 0.00000 0.00376 0.00376 -1.18831 D27 0.86726 0.00004 0.00000 0.00396 0.00396 0.87122 D28 2.97439 0.00003 0.00000 0.00450 0.00449 2.97889 D29 0.91666 -0.00003 0.00000 0.00361 0.00361 0.92027 D30 2.97599 0.00002 0.00000 0.00380 0.00381 2.97979 D31 -1.20006 0.00001 0.00000 0.00434 0.00434 -1.19572 D32 -3.13498 -0.00002 0.00000 0.00372 0.00373 -3.13126 D33 -1.07565 0.00003 0.00000 0.00392 0.00392 -1.07173 D34 1.03148 0.00002 0.00000 0.00446 0.00446 1.03594 D35 1.18385 0.00004 0.00000 0.00411 0.00411 1.18796 D36 -0.87496 0.00000 0.00000 0.00354 0.00355 -0.87142 D37 -2.98331 0.00003 0.00000 0.00406 0.00407 -2.97924 D38 3.12652 0.00001 0.00000 0.00426 0.00426 3.13078 D39 1.06771 -0.00003 0.00000 0.00369 0.00369 1.07141 D40 -1.04063 0.00000 0.00000 0.00421 0.00421 -1.03642 D41 -0.92482 0.00000 0.00000 0.00402 0.00402 -0.92080 D42 -2.98363 -0.00003 0.00000 0.00346 0.00346 -2.98018 D43 1.19121 0.00000 0.00000 0.00398 0.00398 1.19518 D44 1.14660 0.00003 0.00000 0.00461 0.00461 1.15121 D45 -1.01716 0.00006 0.00000 0.00493 0.00493 -1.01223 D46 -3.03016 -0.00003 0.00000 0.00464 0.00464 -3.02552 D47 2.95157 0.00003 0.00000 0.00489 0.00489 2.95646 D48 0.78782 0.00006 0.00000 0.00520 0.00521 0.79302 D49 -1.22519 -0.00003 0.00000 0.00492 0.00492 -1.22027 D50 -0.58061 0.00000 0.00000 0.00571 0.00571 -0.57490 D51 -2.74436 0.00002 0.00000 0.00602 0.00602 -2.73834 D52 1.52582 -0.00007 0.00000 0.00574 0.00574 1.53156 D53 -1.19693 -0.00009 0.00000 0.00040 0.00040 -1.19653 D54 1.77598 -0.00006 0.00000 0.00002 0.00002 1.77601 D55 -2.94987 -0.00002 0.00000 0.00050 0.00050 -2.94937 D56 0.02304 0.00000 0.00000 0.00013 0.00013 0.02317 D57 0.60075 0.00000 0.00000 -0.00056 -0.00056 0.60019 D58 -2.70952 0.00003 0.00000 -0.00093 -0.00094 -2.71046 D59 1.00654 -0.00004 0.00000 0.00458 0.00458 1.01111 D60 3.01860 0.00006 0.00000 0.00572 0.00572 3.02432 D61 -1.15681 -0.00002 0.00000 0.00454 0.00455 -1.15227 D62 -0.79780 -0.00005 0.00000 0.00415 0.00414 -0.79365 D63 1.21427 0.00005 0.00000 0.00529 0.00529 1.21956 D64 -2.96114 -0.00003 0.00000 0.00411 0.00411 -2.95703 D65 2.73066 -0.00002 0.00000 0.00599 0.00598 2.73665 D66 -1.54046 0.00008 0.00000 0.00713 0.00713 -1.53333 D67 0.56731 0.00000 0.00000 0.00595 0.00595 0.57327 D68 -1.77690 0.00008 0.00000 0.00053 0.00053 -1.77637 D69 1.19538 0.00011 0.00000 0.00098 0.00098 1.19635 D70 -0.02454 0.00000 0.00000 0.00062 0.00062 -0.02392 D71 2.94774 0.00003 0.00000 0.00106 0.00106 2.94880 D72 2.71202 -0.00004 0.00000 -0.00122 -0.00122 2.71081 D73 -0.59889 -0.00001 0.00000 -0.00077 -0.00077 -0.59966 D74 0.00895 -0.00002 0.00000 -0.00792 -0.00792 0.00103 D75 2.17410 0.00007 0.00000 -0.00737 -0.00738 2.16672 D76 -2.07821 -0.00006 0.00000 -0.00905 -0.00905 -2.08726 D77 -2.15581 -0.00008 0.00000 -0.00871 -0.00871 -2.16452 D78 0.00934 0.00001 0.00000 -0.00817 -0.00817 0.00116 D79 2.04021 -0.00012 0.00000 -0.00985 -0.00985 2.03037 D80 2.09820 -0.00001 0.00000 -0.00866 -0.00866 2.08954 D81 -2.01984 0.00008 0.00000 -0.00812 -0.00812 -2.02796 D82 0.01104 -0.00005 0.00000 -0.00979 -0.00979 0.00124 D83 0.00179 -0.00001 0.00000 -0.00181 -0.00181 -0.00002 D84 -2.97182 -0.00003 0.00000 -0.00138 -0.00138 -2.97320 D85 2.97474 0.00002 0.00000 -0.00139 -0.00139 2.97335 D86 0.00113 0.00000 0.00000 -0.00096 -0.00096 0.00017 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.021356 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy=-5.446609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.069045 -0.000134 0.279768 2 6 0 1.417880 -1.139853 -0.234187 3 8 0 1.877939 -2.218887 0.103095 4 6 0 1.418129 1.139797 -0.234030 5 8 0 1.878615 2.218691 0.103117 6 6 0 0.286632 -0.704895 -1.097850 7 1 0 -0.069767 -1.346635 -1.907091 8 6 0 0.286859 0.705221 -1.097777 9 1 0 -0.070040 1.347274 -1.906534 10 6 0 -1.378303 -1.355287 0.132584 11 6 0 -1.378217 1.355540 0.133719 12 1 0 -1.218985 2.441359 0.030837 13 1 0 -1.219576 -2.441128 0.029128 14 6 0 -0.975780 0.760574 1.438901 15 1 0 0.034745 1.144791 1.746534 16 1 0 -1.703686 1.130234 2.214606 17 6 0 -0.976575 -0.761391 1.438524 18 1 0 0.033182 -1.146796 1.747141 19 1 0 -1.705840 -1.130654 2.213149 20 6 0 -2.312749 0.698826 -0.666031 21 1 0 -2.919944 1.255502 -1.394239 22 6 0 -2.312821 -0.697860 -0.666624 23 1 0 -2.919940 -1.253868 -1.395392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409654 0.000000 3 O 2.233965 1.220544 0.000000 4 C 1.409653 2.279650 3.406734 0.000000 5 O 2.233978 3.406739 4.437578 1.220544 0.000000 6 C 2.360406 1.488228 2.503337 2.330099 3.538939 7 H 3.342146 2.248213 2.931763 3.345940 4.533066 8 C 2.360370 2.330084 3.538932 1.488183 2.503283 9 H 3.342321 3.346109 4.533291 2.248325 2.931778 10 C 3.707063 2.828351 3.368945 3.765618 4.835463 11 C 3.707128 3.765700 4.835289 2.828664 3.369410 12 H 4.102925 4.455151 5.595896 2.952726 3.106434 13 H 4.103206 2.952766 3.106358 4.455308 5.596265 14 C 3.345628 3.484315 4.336505 2.945048 3.472463 15 H 2.756925 3.325044 4.172839 2.415866 2.693314 16 H 4.388033 4.571001 5.338832 3.967573 4.298373 17 C 3.346346 2.945269 3.472163 3.485192 4.337778 18 H 2.759122 2.417250 2.693584 3.327405 4.175517 19 H 4.389282 3.968269 4.298843 4.571960 5.340287 20 C 4.536872 4.181485 5.163959 3.781605 4.524281 21 H 5.410078 5.089220 6.110080 4.492033 5.118201 22 C 4.536875 3.781598 4.524208 4.181401 5.164002 23 H 5.409989 4.492001 5.118239 5.088933 6.109856 6 7 8 9 10 6 C 0.000000 7 H 1.092576 0.000000 8 C 1.410116 2.234343 0.000000 9 H 2.234409 2.693909 1.092564 0.000000 10 C 2.170020 2.423348 2.921000 3.629516 0.000000 11 C 2.921280 3.630248 2.170708 2.423639 2.710827 12 H 3.666024 4.407399 2.560373 2.504097 3.801348 13 H 2.559931 2.503781 3.665894 4.406837 1.102248 14 C 3.190045 4.056705 2.834088 3.515184 2.518999 15 H 3.402250 4.423472 2.889098 3.660175 3.294227 16 H 4.278017 5.078677 3.887774 4.438434 3.258604 17 C 2.834092 3.515388 3.190618 4.056808 1.489825 18 H 2.890240 3.661141 3.404097 4.424972 2.154659 19 H 3.887664 4.438441 4.278261 5.078164 2.118134 20 C 2.985579 3.279498 2.635224 2.643686 2.393815 21 H 3.770032 3.893282 3.267153 2.897037 3.394711 22 C 2.634988 2.644042 2.985442 3.278721 1.394369 23 H 3.266804 2.897227 3.769637 3.892189 2.172933 11 12 13 14 15 11 C 0.000000 12 H 1.102244 0.000000 13 H 3.801420 4.882487 0.000000 14 C 1.489779 2.206089 3.506821 0.000000 15 H 2.154542 2.489285 4.169127 1.124020 0.000000 16 H 2.118203 2.592842 4.214891 1.126150 1.800401 17 C 2.518974 3.506844 2.206119 1.521965 2.179718 18 H 3.294976 4.169949 2.489231 2.179696 2.291588 19 H 3.257687 4.214117 2.593018 2.170067 2.902588 20 C 1.394354 2.172181 3.396702 2.494402 3.395598 21 H 2.172921 2.516021 4.310720 3.471514 4.313572 22 C 2.393843 3.396708 2.172151 2.889281 3.837938 23 H 3.394717 4.310694 2.515966 3.983836 4.935122 16 17 18 19 20 16 H 0.000000 17 C 2.170078 0.000000 18 H 2.901740 1.124007 0.000000 19 H 2.260889 1.126155 1.800451 0.000000 20 C 2.975759 2.889074 3.838374 3.464825 0.000000 21 H 3.810347 3.983603 4.935612 4.492331 1.099482 22 C 3.466189 2.494241 3.395812 2.974698 1.396686 23 H 4.493919 3.471352 4.313689 3.809303 2.171097 21 22 23 21 H 0.000000 22 C 2.171094 0.000000 23 H 2.509371 1.099473 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 8 0 -2.077066 0.000258 0.274239 2 6 0 -1.424865 1.139949 -0.238461 3 8 0 -1.885505 2.219003 0.097964 4 6 0 -1.425239 -1.139700 -0.238341 5 8 0 -1.886422 -2.218575 0.097915 6 6 0 -0.292005 0.704944 -1.099983 7 1 0 0.065964 1.346677 -1.908537 8 6 0 -0.292308 -0.705172 -1.099933 9 1 0 0.066090 -1.347232 -1.908022 10 6 0 1.370629 1.355226 0.133616 11 6 0 1.370393 -1.355601 0.134709 12 1 0 1.211298 -2.441409 0.031508 13 1 0 1.212157 2.441078 0.029877 14 6 0 0.965513 -0.760633 1.439134 15 1 0 -0.045614 -1.144801 1.744844 16 1 0 1.691926 -1.130345 2.216213 17 6 0 0.966392 0.761332 1.438783 18 1 0 -0.043929 1.146786 1.745490 19 1 0 1.694206 1.130543 2.214796 20 6 0 2.306476 -0.698925 -0.663257 21 1 0 2.915022 -1.255623 -1.390320 22 6 0 2.306625 0.697761 -0.663828 23 1 0 2.915156 1.253748 -1.391434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200647 0.8808670 0.6754418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5609801970 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504197549608E-01 A.U. after 13 cycles Convg = 0.3637D-08 -V/T = 0.9989 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 8 -0.000025049 -0.000006266 -0.000022820 2 6 0.000001892 0.000002837 0.000031323 3 8 -0.000011924 0.000023148 -0.000012447 4 6 0.000023438 0.000003269 -0.000032998 5 8 -0.000015202 -0.000016916 0.000006910 6 6 0.000021370 -0.000012235 0.000018399 7 1 -0.000005555 -0.000005069 -0.000004573 8 6 -0.000031061 0.000009618 0.000060574 9 1 0.000013437 0.000001731 -0.000003329 10 6 0.000024167 -0.000046400 0.000072964 11 6 0.000045382 0.000029463 0.000015766 12 1 -0.000000277 0.000003008 0.000006080 13 1 0.000015405 -0.000001544 0.000001991 14 6 0.000006541 0.000068031 -0.000017874 15 1 0.000000122 0.000017926 -0.000004400 16 1 -0.000012077 0.000019498 -0.000003512 17 6 0.000011082 -0.000070549 -0.000031446 18 1 0.000006453 -0.000019623 -0.000022968 19 1 -0.000004821 -0.000021450 0.000000797 20 6 -0.000033195 0.000053962 -0.000004615 21 1 0.000003982 0.000003106 -0.000010512 22 6 -0.000030046 -0.000031095 -0.000032097 23 1 -0.000004065 -0.000004450 -0.000011213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072964 RMS 0.000025058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109797 RMS 0.000015360 Search for a saddle point. Step number 15 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 4 5 6 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07850 0.00091 0.00632 0.00837 0.00990 Eigenvalues --- 0.01452 0.01915 0.02132 0.02274 0.02500 Eigenvalues --- 0.02829 0.02974 0.03150 0.03671 0.03826 Eigenvalues --- 0.04109 0.04699 0.05118 0.05244 0.05380 Eigenvalues --- 0.06252 0.06914 0.07057 0.07504 0.08263 Eigenvalues --- 0.08599 0.08770 0.09045 0.09722 0.10311 Eigenvalues --- 0.11825 0.12860 0.13032 0.14831 0.15330 Eigenvalues --- 0.15759 0.20091 0.22462 0.24977 0.25020 Eigenvalues --- 0.28160 0.30223 0.31053 0.31114 0.31139 Eigenvalues --- 0.31151 0.31829 0.31893 0.33428 0.33463 Eigenvalues --- 0.33639 0.33810 0.33849 0.34312 0.34369 Eigenvalues --- 0.35238 0.37331 0.41360 0.43081 0.46658 Eigenvalues --- 0.58180 0.94845 0.95437 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.58777 0.57407 -0.16147 -0.14206 -0.14069 D18 D20 D8 D15 D12 1 0.13643 -0.12764 0.12044 -0.11845 -0.11281 RFO step: Lambda0=1.189117923D-08 Lambda=-4.57721742D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173857 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66386 -0.00002 0.00000 -0.00009 -0.00009 2.66377 R2 2.66386 -0.00002 0.00000 -0.00005 -0.00005 2.66381 R3 2.30649 -0.00003 0.00000 -0.00006 -0.00006 2.30644 R4 2.81234 -0.00002 0.00000 -0.00006 -0.00006 2.81228 R5 2.30649 -0.00002 0.00000 -0.00004 -0.00004 2.30645 R6 2.81226 -0.00002 0.00000 -0.00004 -0.00004 2.81222 R7 2.06467 0.00001 0.00000 0.00004 0.00004 2.06471 R8 2.66473 0.00002 0.00000 0.00000 0.00000 2.66473 R9 4.10074 -0.00002 0.00000 0.00042 0.00042 4.10116 R10 2.06465 0.00000 0.00000 0.00003 0.00003 2.06468 R11 4.10204 -0.00002 0.00000 0.00007 0.00007 4.10211 R12 2.08295 0.00000 0.00000 0.00003 0.00003 2.08298 R13 2.81536 -0.00004 0.00000 -0.00027 -0.00027 2.81509 R14 2.63498 0.00006 0.00000 0.00012 0.00012 2.63510 R15 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R16 2.81527 -0.00002 0.00000 -0.00022 -0.00022 2.81506 R17 2.63495 0.00004 0.00000 0.00005 0.00005 2.63500 R18 2.12409 0.00001 0.00000 -0.00002 -0.00002 2.12407 R19 2.12812 0.00001 0.00000 0.00008 0.00008 2.12820 R20 2.87610 0.00011 0.00000 0.00057 0.00057 2.87667 R21 2.12407 0.00001 0.00000 0.00005 0.00005 2.12411 R22 2.12812 0.00001 0.00000 0.00003 0.00003 2.12816 R23 2.07772 0.00001 0.00000 0.00003 0.00003 2.07775 R24 2.63935 0.00007 0.00000 0.00039 0.00039 2.63975 R25 2.07770 0.00001 0.00000 0.00008 0.00008 2.07778 A1 1.88349 0.00001 0.00000 0.00008 0.00008 1.88357 A2 2.02629 0.00001 0.00000 0.00009 0.00009 2.02638 A3 1.90331 0.00000 0.00000 -0.00005 -0.00005 1.90326 A4 2.35359 0.00000 0.00000 -0.00004 -0.00004 2.35355 A5 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A6 1.90331 0.00000 0.00000 -0.00004 -0.00004 1.90327 A7 2.35357 0.00000 0.00000 0.00003 0.00003 2.35360 A8 2.10148 0.00000 0.00000 -0.00007 -0.00007 2.10141 A9 1.86723 0.00000 0.00000 0.00003 0.00003 1.86726 A10 1.73813 -0.00001 0.00000 -0.00032 -0.00032 1.73781 A11 2.19871 0.00000 0.00000 0.00016 0.00016 2.19887 A12 1.56445 -0.00001 0.00000 0.00027 0.00027 1.56472 A13 1.87529 0.00001 0.00000 -0.00026 -0.00026 1.87503 A14 1.86729 0.00000 0.00000 -0.00001 -0.00001 1.86728 A15 2.10174 0.00000 0.00000 -0.00036 -0.00036 2.10138 A16 1.73791 0.00000 0.00000 0.00071 0.00071 1.73862 A17 2.19884 0.00000 0.00000 0.00014 0.00014 2.19899 A18 1.87496 0.00001 0.00000 0.00044 0.00043 1.87539 A19 1.56412 0.00000 0.00000 -0.00061 -0.00061 1.56351 A20 1.70273 0.00001 0.00000 0.00033 0.00033 1.70305 A21 1.74230 -0.00002 0.00000 -0.00082 -0.00082 1.74149 A22 1.61872 0.00000 0.00000 -0.00040 -0.00039 1.61833 A23 2.02211 0.00000 0.00000 -0.00026 -0.00026 2.02185 A24 2.10271 0.00000 0.00000 0.00013 0.00013 2.10284 A25 2.08885 0.00000 0.00000 0.00048 0.00048 2.08934 A26 1.70254 0.00001 0.00000 0.00011 0.00011 1.70265 A27 1.74180 -0.00002 0.00000 -0.00014 -0.00014 1.74166 A28 1.61842 0.00001 0.00000 0.00016 0.00016 1.61858 A29 2.02213 0.00000 0.00000 0.00003 0.00003 2.02215 A30 2.10279 0.00000 0.00000 0.00016 0.00016 2.10295 A31 2.08915 0.00000 0.00000 -0.00024 -0.00024 2.08891 A32 1.92423 -0.00001 0.00000 -0.00022 -0.00022 1.92401 A33 1.87315 -0.00001 0.00000 -0.00042 -0.00042 1.87273 A34 1.98123 0.00000 0.00000 0.00004 0.00003 1.98127 A35 1.85498 0.00000 0.00000 0.00015 0.00015 1.85513 A36 1.92023 0.00001 0.00000 0.00022 0.00022 1.92045 A37 1.90507 0.00001 0.00000 0.00023 0.00023 1.90530 A38 1.98121 0.00001 0.00000 0.00015 0.00014 1.98136 A39 1.92435 -0.00002 0.00000 -0.00051 -0.00051 1.92384 A40 1.87300 -0.00001 0.00000 0.00002 0.00002 1.87302 A41 1.92021 0.00001 0.00000 0.00014 0.00014 1.92035 A42 1.90505 0.00001 0.00000 0.00035 0.00035 1.90540 A43 1.85507 0.00000 0.00000 -0.00015 -0.00015 1.85491 A44 2.10779 0.00000 0.00000 0.00005 0.00005 2.10785 A45 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A46 2.10134 0.00000 0.00000 -0.00011 -0.00011 2.10122 A47 2.06146 -0.00001 0.00000 0.00015 0.00015 2.06161 A48 2.10780 0.00000 0.00000 -0.00002 -0.00002 2.10778 A49 2.10135 0.00000 0.00000 -0.00016 -0.00016 2.10119 D1 3.12307 -0.00001 0.00000 0.00067 0.00067 3.12374 D2 -0.01632 0.00000 0.00000 0.00059 0.00059 -0.01574 D3 -3.12276 0.00000 0.00000 -0.00092 -0.00092 -3.12368 D4 0.01628 0.00001 0.00000 -0.00093 -0.00093 0.01535 D5 2.68140 0.00000 0.00000 0.00028 0.00028 2.68169 D6 0.01009 -0.00001 0.00000 -0.00001 -0.00001 0.01008 D7 -1.93919 -0.00001 0.00000 0.00039 0.00039 -1.93880 D8 -0.45740 0.00000 0.00000 0.00017 0.00017 -0.45723 D9 -3.12871 0.00000 0.00000 -0.00012 -0.00012 -3.12883 D10 1.20519 -0.00001 0.00000 0.00028 0.00028 1.20547 D11 -0.00997 -0.00001 0.00000 0.00093 0.00093 -0.00904 D12 -2.68217 0.00000 0.00000 0.00130 0.00130 -2.68087 D13 1.93889 0.00000 0.00000 0.00168 0.00168 1.94056 D14 3.12838 0.00000 0.00000 0.00092 0.00092 3.12930 D15 0.45618 0.00001 0.00000 0.00130 0.00130 0.45748 D16 -1.20595 0.00001 0.00000 0.00167 0.00167 -1.20428 D17 -0.00007 0.00001 0.00000 -0.00054 -0.00054 -0.00062 D18 2.63852 0.00000 0.00000 -0.00113 -0.00113 2.63739 D19 -1.85278 0.00000 0.00000 -0.00151 -0.00151 -1.85429 D20 -2.63767 0.00000 0.00000 -0.00077 -0.00077 -2.63844 D21 0.00092 -0.00001 0.00000 -0.00135 -0.00135 -0.00043 D22 1.79281 0.00000 0.00000 -0.00174 -0.00174 1.79107 D23 1.85299 0.00000 0.00000 -0.00100 -0.00100 1.85200 D24 -1.79160 -0.00001 0.00000 -0.00158 -0.00158 -1.79318 D25 0.00029 0.00000 0.00000 -0.00196 -0.00196 -0.00168 D26 -1.18831 0.00000 0.00000 0.00153 0.00153 -1.18678 D27 0.87122 -0.00001 0.00000 0.00115 0.00115 0.87236 D28 2.97889 -0.00001 0.00000 0.00142 0.00142 2.98031 D29 0.92027 0.00000 0.00000 0.00148 0.00148 0.92175 D30 2.97979 0.00000 0.00000 0.00110 0.00110 2.98090 D31 -1.19572 0.00000 0.00000 0.00138 0.00138 -1.19434 D32 -3.13126 0.00000 0.00000 0.00170 0.00170 -3.12955 D33 -1.07173 0.00000 0.00000 0.00132 0.00132 -1.07041 D34 1.03594 0.00000 0.00000 0.00160 0.00160 1.03754 D35 1.18796 0.00000 0.00000 0.00111 0.00111 1.18906 D36 -0.87142 0.00000 0.00000 0.00108 0.00108 -0.87033 D37 -2.97924 0.00000 0.00000 0.00132 0.00132 -2.97792 D38 3.13078 0.00000 0.00000 0.00151 0.00151 3.13229 D39 1.07141 0.00000 0.00000 0.00148 0.00148 1.07289 D40 -1.03642 0.00000 0.00000 0.00172 0.00172 -1.03470 D41 -0.92080 0.00000 0.00000 0.00152 0.00152 -0.91928 D42 -2.98018 0.00000 0.00000 0.00150 0.00150 -2.97868 D43 1.19518 0.00000 0.00000 0.00173 0.00173 1.19692 D44 1.15121 0.00000 0.00000 0.00233 0.00233 1.15354 D45 -1.01223 -0.00001 0.00000 0.00244 0.00244 -1.00979 D46 -3.02552 0.00001 0.00000 0.00287 0.00287 -3.02265 D47 2.95646 -0.00001 0.00000 0.00219 0.00219 2.95865 D48 0.79302 -0.00001 0.00000 0.00230 0.00230 0.79532 D49 -1.22027 0.00000 0.00000 0.00273 0.00273 -1.21754 D50 -0.57490 0.00001 0.00000 0.00317 0.00317 -0.57174 D51 -2.73834 0.00000 0.00000 0.00327 0.00327 -2.73507 D52 1.53156 0.00002 0.00000 0.00370 0.00370 1.53526 D53 -1.19653 0.00001 0.00000 0.00002 0.00002 -1.19651 D54 1.77601 0.00001 0.00000 -0.00024 -0.00024 1.77577 D55 -2.94937 0.00001 0.00000 -0.00014 -0.00014 -2.94951 D56 0.02317 0.00000 0.00000 -0.00040 -0.00040 0.02277 D57 0.60019 -0.00001 0.00000 -0.00108 -0.00108 0.59911 D58 -2.71046 -0.00001 0.00000 -0.00133 -0.00133 -2.71179 D59 1.01111 0.00001 0.00000 0.00223 0.00223 1.01335 D60 3.02432 0.00000 0.00000 0.00206 0.00206 3.02638 D61 -1.15227 0.00001 0.00000 0.00208 0.00208 -1.15018 D62 -0.79365 0.00001 0.00000 0.00217 0.00217 -0.79148 D63 1.21956 0.00000 0.00000 0.00200 0.00200 1.22156 D64 -2.95703 0.00001 0.00000 0.00202 0.00202 -2.95501 D65 2.73665 0.00000 0.00000 0.00227 0.00227 2.73892 D66 -1.53333 -0.00001 0.00000 0.00210 0.00210 -1.53123 D67 0.57327 0.00000 0.00000 0.00212 0.00212 0.57539 D68 -1.77637 -0.00001 0.00000 0.00025 0.00025 -1.77612 D69 1.19635 -0.00002 0.00000 -0.00009 -0.00009 1.19626 D70 -0.02392 0.00001 0.00000 0.00050 0.00050 -0.02342 D71 2.94880 0.00000 0.00000 0.00016 0.00016 2.94896 D72 2.71081 0.00001 0.00000 0.00036 0.00036 2.71116 D73 -0.59966 0.00000 0.00000 0.00002 0.00002 -0.59964 D74 0.00103 0.00000 0.00000 -0.00345 -0.00345 -0.00242 D75 2.16672 -0.00002 0.00000 -0.00391 -0.00391 2.16281 D76 -2.08726 0.00000 0.00000 -0.00382 -0.00382 -2.09108 D77 -2.16452 0.00001 0.00000 -0.00336 -0.00336 -2.16788 D78 0.00116 -0.00001 0.00000 -0.00381 -0.00381 -0.00265 D79 2.03037 0.00001 0.00000 -0.00372 -0.00372 2.02665 D80 2.08954 -0.00001 0.00000 -0.00380 -0.00380 2.08574 D81 -2.02796 -0.00002 0.00000 -0.00426 -0.00426 -2.03221 D82 0.00124 0.00000 0.00000 -0.00416 -0.00416 -0.00292 D83 -0.00002 0.00000 0.00000 -0.00048 -0.00048 -0.00050 D84 -2.97320 0.00001 0.00000 -0.00024 -0.00024 -2.97344 D85 2.97335 -0.00001 0.00000 -0.00080 -0.00081 2.97255 D86 0.00017 0.00000 0.00000 -0.00056 -0.00056 -0.00040 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007936 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-2.229382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.069445 -0.002267 0.279300 2 6 0 1.417576 -1.141193 -0.235382 3 8 0 1.877130 -2.220762 0.100771 4 6 0 1.418445 1.138460 -0.232545 5 8 0 1.878930 2.216800 0.106291 6 6 0 0.286224 -0.704901 -1.098177 7 1 0 -0.070945 -1.345906 -1.907692 8 6 0 0.287109 0.705214 -1.096839 9 1 0 -0.068870 1.348295 -1.905210 10 6 0 -1.378275 -1.355156 0.133312 11 6 0 -1.378836 1.356119 0.133234 12 1 0 -1.219673 2.441910 0.029967 13 1 0 -1.219545 -2.441088 0.030621 14 6 0 -0.977121 0.761785 1.438795 15 1 0 0.032186 1.148117 1.747742 16 1 0 -1.707039 1.130251 2.213238 17 6 0 -0.975037 -0.760482 1.438271 18 1 0 0.036196 -1.144156 1.744296 19 1 0 -1.701640 -1.131570 2.214547 20 6 0 -2.312965 0.698772 -0.666515 21 1 0 -2.919725 1.254822 -1.395584 22 6 0 -2.312881 -0.698122 -0.666231 23 1 0 -2.919884 -1.254521 -1.394859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409604 0.000000 3 O 2.233960 1.220515 0.000000 4 C 1.409626 2.279655 3.406738 0.000000 5 O 2.233940 3.406715 4.437565 1.220522 0.000000 6 C 2.360299 1.488195 2.503256 2.330069 3.538897 7 H 3.342090 2.248160 2.931602 3.346113 4.533323 8 C 2.360299 2.330083 3.538894 1.488162 2.503260 9 H 3.341929 3.345952 4.533104 2.248097 2.931614 10 C 3.706533 2.828161 3.368678 3.764785 4.834147 11 C 3.709068 3.767275 4.836987 2.829478 3.369649 12 H 4.105419 4.456919 5.597831 2.954245 3.107707 13 H 4.102090 2.952099 3.105296 4.454370 5.594836 14 C 3.348099 3.486942 4.339659 2.945165 3.471263 15 H 2.762269 3.330620 4.179196 2.417301 2.692009 16 H 4.391417 4.573665 5.342103 3.968699 4.298719 17 C 3.344693 2.944597 3.472200 3.482293 4.333994 18 H 2.753947 2.413989 2.692451 3.320971 4.168303 19 H 4.386523 3.966327 4.296741 4.569051 5.336366 20 C 4.537790 4.181899 5.164233 3.782205 4.524779 21 H 5.410853 5.089120 6.109712 4.492874 5.119387 22 C 4.536851 3.781303 4.523595 4.181376 5.163801 23 H 5.409653 4.491190 5.116822 5.089050 6.110003 6 7 8 9 10 6 C 0.000000 7 H 1.092599 0.000000 8 C 1.410116 2.234453 0.000000 9 H 2.234503 2.694203 1.092582 0.000000 10 C 2.170242 2.423818 2.920941 3.630255 0.000000 11 C 2.921746 3.629999 2.170743 2.423081 2.711274 12 H 3.666450 4.407001 2.560507 2.503048 3.801782 13 H 2.560443 2.505147 3.666113 4.408051 1.102266 14 C 3.191149 4.057399 2.833887 3.514439 2.519255 15 H 3.405505 4.426397 2.890120 3.659828 3.295779 16 H 4.278591 5.078407 3.887659 4.437651 3.257518 17 C 2.833273 3.515049 3.188739 4.055483 1.489683 18 H 2.887059 3.659126 3.399291 4.420661 2.154187 19 H 3.886874 4.438238 4.277169 5.078194 2.118040 20 C 2.985366 3.278397 2.635451 2.644278 2.394157 21 H 3.769228 3.891220 3.267278 2.897556 3.394934 22 C 2.634761 2.643317 2.985753 3.280011 1.394435 23 H 3.266378 2.896170 3.770170 3.894019 2.173014 11 12 13 14 15 11 C 0.000000 12 H 1.102243 0.000000 13 H 3.801931 4.882998 0.000000 14 C 1.489664 2.206003 3.507152 0.000000 15 H 2.154271 2.488334 4.171059 1.124011 0.000000 16 H 2.117817 2.593192 4.213779 1.126192 1.800530 17 C 2.519162 3.506920 2.205833 1.522268 2.180142 18 H 3.293814 4.168454 2.489097 2.180081 2.292279 19 H 3.259549 4.215974 2.591676 2.170601 2.901901 20 C 1.394381 2.172304 3.397099 2.494149 3.395626 21 H 2.172990 2.516257 4.310966 3.471383 4.313429 22 C 2.394053 3.396998 2.172306 2.889068 3.838646 23 H 3.394899 4.310969 2.516165 3.983643 4.935922 16 17 18 19 20 16 H 0.000000 17 C 2.170547 0.000000 18 H 2.903740 1.124032 0.000000 19 H 2.261828 1.126172 1.800380 0.000000 20 C 2.974272 2.889567 3.837571 3.467619 0.000000 21 H 3.809163 3.984219 4.934716 4.495736 1.099497 22 C 3.464294 2.494523 3.395254 2.976638 1.396894 23 H 4.491826 3.471762 4.313338 3.811436 2.171219 21 22 23 21 H 0.000000 22 C 2.171223 0.000000 23 H 2.509344 1.099514 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 8 0 -2.077544 -0.001781 0.273487 2 6 0 -1.426404 1.138922 -0.238171 3 8 0 -1.888293 2.217273 0.098686 4 6 0 -1.423763 -1.140731 -0.238771 5 8 0 -1.883262 -2.220289 0.097518 6 6 0 -0.292656 0.705674 -1.099355 7 1 0 0.065142 1.348450 -1.907187 8 6 0 -0.291369 -0.704441 -1.100143 9 1 0 0.067217 -1.345752 -1.908766 10 6 0 1.368371 1.356630 0.136443 11 6 0 1.373112 -1.354637 0.132282 12 1 0 1.215831 -2.440515 0.027062 13 1 0 1.208173 2.442471 0.035070 14 6 0 0.967870 -0.762893 1.437930 15 1 0 -0.041456 -1.151244 1.744273 16 1 0 1.696805 -1.131405 2.213277 17 6 0 0.963440 0.759368 1.439695 18 1 0 -0.048994 1.141023 1.744272 19 1 0 1.687916 1.130401 2.217983 20 6 0 2.307825 -0.694647 -0.664602 21 1 0 2.916900 -1.248662 -1.393292 22 6 0 2.305586 0.702243 -0.662215 23 1 0 2.913187 1.260675 -1.388787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200812 0.8808829 0.6753926 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5598808288 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504194970356E-01 A.U. after 12 cycles Convg = 0.6977D-08 -V/T = 0.9989 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 8 0.000020778 0.000000798 0.000047410 2 6 -0.000020991 0.000032627 -0.000011384 3 8 0.000028463 -0.000037631 0.000002721 4 6 0.000011471 -0.000023078 -0.000035697 5 8 0.000009418 0.000026424 0.000014770 6 6 0.000032057 0.000045439 -0.000053117 7 1 -0.000009376 0.000014945 0.000011321 8 6 -0.000017250 -0.000025499 -0.000028678 9 1 -0.000008010 -0.000017016 -0.000003820 10 6 -0.000121530 0.000056640 -0.000097092 11 6 -0.000075272 -0.000055288 -0.000077973 12 1 -0.000006426 -0.000003159 -0.000007328 13 1 0.000004270 0.000009378 -0.000027217 14 6 0.000009697 -0.000124413 0.000049069 15 1 0.000005623 -0.000031294 0.000010724 16 1 0.000019270 -0.000033505 0.000011057 17 6 0.000002648 0.000123740 0.000058708 18 1 -0.000007535 0.000022267 0.000042881 19 1 -0.000001286 0.000044550 -0.000000517 20 6 0.000054781 -0.000088568 0.000013047 21 1 0.000002568 -0.000007345 0.000011519 22 6 0.000056989 0.000060784 0.000049189 23 1 0.000009642 0.000009206 0.000020408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124413 RMS 0.000042762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185692 RMS 0.000026887 Search for a saddle point. Step number 16 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 4 5 6 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07838 0.00099 0.00741 0.00881 0.01036 Eigenvalues --- 0.01406 0.01862 0.02132 0.02271 0.02498 Eigenvalues --- 0.02796 0.02824 0.03105 0.03651 0.03819 Eigenvalues --- 0.04101 0.04707 0.05121 0.05258 0.05382 Eigenvalues --- 0.06302 0.06889 0.07056 0.07502 0.08266 Eigenvalues --- 0.08623 0.08780 0.09113 0.09708 0.10304 Eigenvalues --- 0.11825 0.12828 0.13039 0.14830 0.15274 Eigenvalues --- 0.15758 0.20088 0.22479 0.24974 0.25020 Eigenvalues --- 0.28200 0.30225 0.31053 0.31115 0.31133 Eigenvalues --- 0.31151 0.31830 0.31938 0.33445 0.33464 Eigenvalues --- 0.33671 0.33811 0.33861 0.34312 0.34374 Eigenvalues --- 0.35344 0.37346 0.41393 0.43078 0.46707 Eigenvalues --- 0.58688 0.94845 0.95466 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 -0.59279 -0.56780 0.16206 0.14238 0.13970 D18 D20 D15 D12 D8 1 -0.13641 0.12099 0.11959 0.11612 -0.11198 RFO step: Lambda0=3.272953702D-08 Lambda=-7.34477174D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141117 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66377 0.00002 0.00000 0.00006 0.00006 2.66383 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R3 2.30644 0.00004 0.00000 0.00003 0.00003 2.30647 R4 2.81228 0.00002 0.00000 -0.00001 -0.00001 2.81227 R5 2.30645 0.00003 0.00000 0.00003 0.00003 2.30648 R6 2.81222 0.00003 0.00000 0.00003 0.00003 2.81225 R7 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06468 R8 2.66473 -0.00007 0.00000 0.00000 0.00000 2.66473 R9 4.10116 0.00004 0.00000 0.00023 0.00022 4.10139 R10 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R11 4.10211 0.00001 0.00000 -0.00053 -0.00053 4.10158 R12 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R13 2.81509 0.00009 0.00000 0.00014 0.00014 2.81524 R14 2.63510 -0.00011 0.00000 -0.00007 -0.00007 2.63503 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 2.81506 0.00007 0.00000 0.00017 0.00017 2.81523 R17 2.63500 -0.00007 0.00000 0.00001 0.00001 2.63501 R18 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R19 2.12820 -0.00002 0.00000 -0.00004 -0.00004 2.12815 R20 2.87667 -0.00019 0.00000 -0.00032 -0.00032 2.87635 R21 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R22 2.12816 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R23 2.07775 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R24 2.63975 -0.00013 0.00000 -0.00025 -0.00025 2.63950 R25 2.07778 -0.00002 0.00000 -0.00005 -0.00005 2.07773 A1 1.88357 -0.00003 0.00000 -0.00006 -0.00006 1.88351 A2 2.02638 -0.00001 0.00000 -0.00008 -0.00008 2.02629 A3 1.90326 0.00001 0.00000 0.00004 0.00004 1.90329 A4 2.35355 0.00000 0.00000 0.00005 0.00005 2.35359 A5 2.02631 -0.00001 0.00000 0.00000 0.00000 2.02631 A6 1.90327 0.00001 0.00000 0.00003 0.00003 1.90330 A7 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A8 2.10141 0.00000 0.00000 0.00016 0.00016 2.10158 A9 1.86726 0.00001 0.00000 -0.00001 -0.00001 1.86725 A10 1.73781 0.00001 0.00000 0.00019 0.00019 1.73800 A11 2.19887 -0.00001 0.00000 -0.00010 -0.00010 2.19877 A12 1.56472 0.00000 0.00000 -0.00038 -0.00038 1.56433 A13 1.87503 -0.00002 0.00000 0.00015 0.00015 1.87519 A14 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A15 2.10138 0.00000 0.00000 0.00024 0.00024 2.10162 A16 1.73862 0.00001 0.00000 -0.00054 -0.00054 1.73808 A17 2.19899 -0.00001 0.00000 -0.00018 -0.00018 2.19881 A18 1.87539 -0.00001 0.00000 -0.00025 -0.00026 1.87514 A19 1.56351 0.00001 0.00000 0.00061 0.00061 1.56413 A20 1.70305 -0.00001 0.00000 -0.00040 -0.00040 1.70265 A21 1.74149 0.00003 0.00000 0.00044 0.00044 1.74193 A22 1.61833 -0.00001 0.00000 0.00017 0.00017 1.61850 A23 2.02185 0.00001 0.00000 0.00025 0.00025 2.02209 A24 2.10284 -0.00001 0.00000 -0.00004 -0.00004 2.10281 A25 2.08934 0.00000 0.00000 -0.00030 -0.00030 2.08904 A26 1.70265 -0.00002 0.00000 -0.00010 -0.00010 1.70255 A27 1.74166 0.00004 0.00000 0.00019 0.00019 1.74186 A28 1.61858 -0.00001 0.00000 -0.00010 -0.00010 1.61849 A29 2.02215 0.00000 0.00000 -0.00003 -0.00003 2.02212 A30 2.10295 0.00000 0.00000 -0.00014 -0.00014 2.10281 A31 2.08891 0.00000 0.00000 0.00017 0.00017 2.08907 A32 1.92401 0.00003 0.00000 0.00015 0.00015 1.92415 A33 1.87273 0.00002 0.00000 0.00028 0.00028 1.87301 A34 1.98127 -0.00001 0.00000 -0.00001 -0.00002 1.98125 A35 1.85513 0.00000 0.00000 -0.00012 -0.00012 1.85501 A36 1.92045 -0.00001 0.00000 -0.00014 -0.00014 1.92031 A37 1.90530 -0.00002 0.00000 -0.00015 -0.00015 1.90516 A38 1.98136 -0.00001 0.00000 -0.00010 -0.00010 1.98126 A39 1.92384 0.00003 0.00000 0.00032 0.00032 1.92416 A40 1.87302 0.00002 0.00000 -0.00005 -0.00005 1.87297 A41 1.92035 -0.00002 0.00000 -0.00004 -0.00004 1.92030 A42 1.90540 -0.00002 0.00000 -0.00024 -0.00024 1.90515 A43 1.85491 0.00000 0.00000 0.00012 0.00012 1.85504 A44 2.10785 0.00000 0.00000 -0.00008 -0.00008 2.10776 A45 2.06152 0.00001 0.00000 -0.00001 -0.00001 2.06152 A46 2.10122 0.00000 0.00000 0.00010 0.00010 2.10132 A47 2.06161 0.00001 0.00000 -0.00009 -0.00009 2.06152 A48 2.10778 -0.00001 0.00000 -0.00001 -0.00001 2.10777 A49 2.10119 0.00000 0.00000 0.00013 0.00013 2.10132 D1 3.12374 0.00000 0.00000 -0.00051 -0.00051 3.12323 D2 -0.01574 0.00000 0.00000 -0.00033 -0.00033 -0.01607 D3 -3.12368 0.00000 0.00000 0.00047 0.00047 -3.12321 D4 0.01535 0.00001 0.00000 0.00076 0.00076 0.01611 D5 2.68169 0.00000 0.00000 -0.00018 -0.00018 2.68151 D6 0.01008 0.00000 0.00000 -0.00024 -0.00024 0.00984 D7 -1.93880 0.00002 0.00000 -0.00048 -0.00048 -1.93928 D8 -0.45723 0.00000 0.00000 0.00005 0.00005 -0.45718 D9 -3.12883 0.00000 0.00000 -0.00001 -0.00001 -3.12884 D10 1.20547 0.00002 0.00000 -0.00025 -0.00025 1.20522 D11 -0.00904 0.00000 0.00000 -0.00091 -0.00091 -0.00996 D12 -2.68087 0.00000 0.00000 -0.00096 -0.00096 -2.68183 D13 1.94056 -0.00002 0.00000 -0.00141 -0.00141 1.93915 D14 3.12930 0.00001 0.00000 -0.00055 -0.00055 3.12876 D15 0.45748 0.00001 0.00000 -0.00059 -0.00059 0.45689 D16 -1.20428 -0.00001 0.00000 -0.00104 -0.00104 -1.20532 D17 -0.00062 0.00000 0.00000 0.00068 0.00068 0.00007 D18 2.63739 0.00000 0.00000 0.00088 0.00088 2.63828 D19 -1.85429 0.00000 0.00000 0.00140 0.00140 -1.85289 D20 -2.63844 0.00000 0.00000 0.00052 0.00052 -2.63792 D21 -0.00043 0.00000 0.00000 0.00072 0.00072 0.00029 D22 1.79107 -0.00001 0.00000 0.00124 0.00124 1.79231 D23 1.85200 0.00001 0.00000 0.00096 0.00096 1.85295 D24 -1.79318 0.00001 0.00000 0.00115 0.00115 -1.79202 D25 -0.00168 0.00001 0.00000 0.00167 0.00167 0.00000 D26 -1.18678 -0.00001 0.00000 -0.00131 -0.00131 -1.18809 D27 0.87236 0.00000 0.00000 -0.00105 -0.00105 0.87131 D28 2.98031 0.00001 0.00000 -0.00125 -0.00125 2.97906 D29 0.92175 0.00000 0.00000 -0.00120 -0.00120 0.92055 D30 2.98090 0.00001 0.00000 -0.00095 -0.00095 2.97995 D31 -1.19434 0.00001 0.00000 -0.00114 -0.00114 -1.19549 D32 -3.12955 -0.00002 0.00000 -0.00143 -0.00143 -3.13098 D33 -1.07041 -0.00001 0.00000 -0.00117 -0.00117 -1.07158 D34 1.03754 0.00000 0.00000 -0.00137 -0.00137 1.03617 D35 1.18906 0.00000 0.00000 -0.00099 -0.00099 1.18807 D36 -0.87033 0.00000 0.00000 -0.00098 -0.00098 -0.87131 D37 -2.97792 0.00000 0.00000 -0.00116 -0.00116 -2.97908 D38 3.13229 0.00001 0.00000 -0.00129 -0.00129 3.13100 D39 1.07289 0.00000 0.00000 -0.00128 -0.00128 1.07161 D40 -1.03470 0.00000 0.00000 -0.00146 -0.00146 -1.03616 D41 -0.91928 0.00000 0.00000 -0.00130 -0.00130 -0.92058 D42 -2.97868 -0.00001 0.00000 -0.00129 -0.00129 -2.97997 D43 1.19692 -0.00001 0.00000 -0.00147 -0.00147 1.19544 D44 1.15354 0.00000 0.00000 -0.00182 -0.00182 1.15172 D45 -1.00979 0.00001 0.00000 -0.00194 -0.00194 -1.01173 D46 -3.02265 -0.00002 0.00000 -0.00222 -0.00222 -3.02487 D47 2.95865 0.00000 0.00000 -0.00198 -0.00198 2.95668 D48 0.79532 0.00001 0.00000 -0.00209 -0.00209 0.79323 D49 -1.21754 -0.00002 0.00000 -0.00238 -0.00238 -1.21991 D50 -0.57174 -0.00001 0.00000 -0.00221 -0.00221 -0.57395 D51 -2.73507 0.00000 0.00000 -0.00233 -0.00233 -2.73740 D52 1.53526 -0.00003 0.00000 -0.00261 -0.00261 1.53265 D53 -1.19651 -0.00002 0.00000 0.00004 0.00004 -1.19647 D54 1.77577 -0.00001 0.00000 0.00023 0.00023 1.77600 D55 -2.94951 0.00000 0.00000 0.00041 0.00041 -2.94910 D56 0.02277 0.00001 0.00000 0.00060 0.00060 0.02337 D57 0.59911 0.00001 0.00000 0.00060 0.00060 0.59971 D58 -2.71179 0.00001 0.00000 0.00079 0.00079 -2.71101 D59 1.01335 -0.00002 0.00000 -0.00173 -0.00173 1.01162 D60 3.02638 0.00001 0.00000 -0.00164 -0.00164 3.02474 D61 -1.15018 -0.00001 0.00000 -0.00164 -0.00164 -1.15182 D62 -0.79148 -0.00002 0.00000 -0.00171 -0.00171 -0.79319 D63 1.22156 0.00001 0.00000 -0.00162 -0.00162 1.21994 D64 -2.95501 -0.00001 0.00000 -0.00162 -0.00162 -2.95663 D65 2.73892 -0.00001 0.00000 -0.00168 -0.00168 2.73724 D66 -1.53123 0.00002 0.00000 -0.00160 -0.00160 -1.53282 D67 0.57539 -0.00001 0.00000 -0.00159 -0.00159 0.57380 D68 -1.77612 0.00002 0.00000 0.00004 0.00004 -1.77608 D69 1.19626 0.00003 0.00000 0.00014 0.00014 1.19640 D70 -0.02342 -0.00001 0.00000 -0.00016 -0.00016 -0.02358 D71 2.94896 0.00000 0.00000 -0.00006 -0.00006 2.94890 D72 2.71116 -0.00001 0.00000 -0.00016 -0.00016 2.71101 D73 -0.59964 -0.00001 0.00000 -0.00006 -0.00006 -0.59969 D74 -0.00242 0.00001 0.00000 0.00253 0.00253 0.00010 D75 2.16281 0.00003 0.00000 0.00284 0.00284 2.16565 D76 -2.09108 0.00000 0.00000 0.00283 0.00283 -2.08825 D77 -2.16788 -0.00001 0.00000 0.00246 0.00246 -2.16542 D78 -0.00265 0.00001 0.00000 0.00277 0.00277 0.00012 D79 2.02665 -0.00002 0.00000 0.00276 0.00276 2.02940 D80 2.08574 0.00001 0.00000 0.00277 0.00277 2.08851 D81 -2.03221 0.00003 0.00000 0.00309 0.00309 -2.02913 D82 -0.00292 0.00000 0.00000 0.00307 0.00307 0.00015 D83 -0.00050 0.00000 0.00000 0.00052 0.00052 0.00002 D84 -2.97344 0.00000 0.00000 0.00035 0.00035 -2.97310 D85 2.97255 0.00001 0.00000 0.00060 0.00060 2.97315 D86 -0.00040 0.00000 0.00000 0.00043 0.00043 0.00004 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006052 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-3.508735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.069089 -0.000421 0.279652 2 6 0 1.417742 -1.140017 -0.234302 3 8 0 1.877693 -2.219121 0.102862 4 6 0 1.418159 1.139622 -0.233820 5 8 0 1.878503 2.218428 0.103773 6 6 0 0.286576 -0.704864 -1.097908 7 1 0 -0.070083 -1.346499 -1.907123 8 6 0 0.286806 0.705252 -1.097556 9 1 0 -0.069865 1.347440 -1.906320 10 6 0 -1.378522 -1.355379 0.132842 11 6 0 -1.378186 1.355629 0.133589 12 1 0 -1.218924 2.441443 0.030651 13 1 0 -1.219655 -2.441204 0.029413 14 6 0 -0.975975 0.760771 1.438861 15 1 0 0.034295 1.145423 1.746792 16 1 0 -1.704331 1.130266 2.214251 17 6 0 -0.976240 -0.761326 1.438465 18 1 0 0.033857 -1.146485 1.746321 19 1 0 -1.704843 -1.130966 2.213552 20 6 0 -2.312736 0.698847 -0.666140 21 1 0 -2.919685 1.255455 -1.394616 22 6 0 -2.312906 -0.697915 -0.666537 23 1 0 -2.919965 -1.253959 -1.395352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409638 0.000000 3 O 2.233946 1.220533 0.000000 4 C 1.409632 2.279639 3.406711 0.000000 5 O 2.233953 3.406720 4.437549 1.220535 0.000000 6 C 2.360353 1.488191 2.503294 2.330077 3.538912 7 H 3.342150 2.248241 2.931781 3.345984 4.533143 8 C 2.360341 2.330073 3.538910 1.488179 2.503276 9 H 3.342204 3.346052 4.533228 2.248257 2.931762 10 C 3.707220 2.828474 3.368958 3.765753 4.835405 11 C 3.707279 3.765742 4.835342 2.828639 3.369174 12 H 4.103137 4.455229 5.595991 2.952777 3.106306 13 H 4.103155 2.952711 3.106168 4.455297 5.596095 14 C 3.345982 3.484588 4.336827 2.945041 3.472070 15 H 2.757870 3.325943 4.173821 2.416182 2.692945 16 H 4.388602 4.571317 5.339218 3.967756 4.298246 17 C 3.346021 2.944947 3.471878 3.484723 4.337038 18 H 2.758034 2.416206 2.692812 3.326189 4.174125 19 H 4.388697 3.967696 4.298099 4.571471 5.339473 20 C 4.536948 4.181432 5.163875 3.781635 4.524199 21 H 5.410016 5.088998 6.109825 4.491967 5.118114 22 C 4.536921 3.781536 4.524065 4.181463 5.163946 23 H 5.409959 4.491851 5.117978 5.088979 6.109839 6 7 8 9 10 6 C 0.000000 7 H 1.092579 0.000000 8 C 1.410116 2.234379 0.000000 9 H 2.234397 2.693940 1.092574 0.000000 10 C 2.170361 2.423541 2.921197 3.629875 0.000000 11 C 2.921241 3.630033 2.170463 2.423427 2.711008 12 H 3.665982 4.407188 2.560163 2.503804 3.801548 13 H 2.560169 2.504010 3.666016 4.407143 1.102249 14 C 3.190191 4.056703 2.833921 3.515032 2.519091 15 H 3.402870 4.423987 2.889261 3.660175 3.294676 16 H 4.278062 5.078470 3.887587 4.438214 3.258350 17 C 2.833917 3.515183 3.190226 4.056599 1.489758 18 H 2.889384 3.660391 3.403021 4.424049 2.154476 19 H 3.887555 4.438339 4.278060 5.078287 2.118065 20 C 2.985507 3.279173 2.635106 2.643707 2.393945 21 H 3.769748 3.892694 3.266888 2.896856 3.394815 22 C 2.635040 2.643855 2.985491 3.278989 1.394396 23 H 3.266785 2.896947 3.769691 3.892484 2.172950 11 12 13 14 15 11 C 0.000000 12 H 1.102249 0.000000 13 H 3.801570 4.882648 0.000000 14 C 1.489753 2.206068 3.506932 0.000000 15 H 2.154463 2.489049 4.169614 1.124021 0.000000 16 H 2.118092 2.592858 4.214716 1.126170 1.800436 17 C 2.519080 3.506931 2.206053 1.522097 2.179894 18 H 3.294745 4.169677 2.489050 2.179889 2.291908 19 H 3.258237 4.214651 2.592796 2.170269 2.902484 20 C 1.394386 2.172230 3.396843 2.494352 3.395618 21 H 2.172939 2.516057 4.310830 3.471500 4.313531 22 C 2.393940 3.396827 2.172234 2.889264 3.838151 23 H 3.394804 4.310803 2.516060 3.983842 4.935357 16 17 18 19 20 16 H 0.000000 17 C 2.170272 0.000000 18 H 2.902387 1.124019 0.000000 19 H 2.261233 1.126168 1.800451 0.000000 20 C 2.975387 2.889237 3.838192 3.465599 0.000000 21 H 3.810076 3.983809 4.935405 4.493298 1.099489 22 C 3.465768 2.494340 3.395644 2.975263 1.396762 23 H 4.493499 3.471495 4.313552 3.809966 2.171159 21 22 23 21 H 0.000000 22 C 2.171160 0.000000 23 H 2.509415 1.099490 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 8 0 -2.077166 0.000087 0.273971 2 6 0 -1.424945 1.139861 -0.238474 3 8 0 -1.885673 2.218845 0.098015 4 6 0 -1.425108 -1.139777 -0.238465 5 8 0 -1.885989 -2.218704 0.098004 6 6 0 -0.292046 0.705014 -1.099960 7 1 0 0.066121 1.346856 -1.908344 8 6 0 -0.292119 -0.705102 -1.099901 9 1 0 0.066202 -1.347083 -1.908099 10 6 0 1.370573 1.355459 0.134174 11 6 0 1.370539 -1.355550 0.134358 12 1 0 1.211600 -2.441360 0.030884 13 1 0 1.211788 2.441288 0.030659 14 6 0 0.965714 -0.761007 1.438965 15 1 0 -0.045112 -1.145835 1.744843 16 1 0 1.692596 -1.130581 2.215699 17 6 0 0.965810 0.761090 1.438886 18 1 0 -0.044930 1.146073 1.744849 19 1 0 1.692856 1.130651 2.215470 20 6 0 2.306575 -0.698498 -0.663409 21 1 0 2.915008 -1.254887 -1.390813 22 6 0 2.306589 0.698265 -0.663516 23 1 0 2.915008 1.254528 -1.391029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200611 0.8809073 0.6754490 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5631074496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198455897E-01 A.U. after 12 cycles Convg = 0.6432D-08 -V/T = 0.9989 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 8 -0.000001391 -0.000002529 0.000000159 2 6 0.000008548 0.000006292 -0.000005347 3 8 0.000000612 -0.000006284 -0.000000533 4 6 -0.000000115 0.000001381 -0.000000080 5 8 0.000001582 0.000002718 -0.000000770 6 6 0.000002339 0.000008937 0.000004429 7 1 -0.000002083 -0.000000464 0.000003518 8 6 -0.000006507 -0.000010990 0.000002834 9 1 0.000007125 -0.000001004 -0.000003598 10 6 -0.000020484 0.000009869 -0.000014517 11 6 -0.000011681 -0.000007560 -0.000012603 12 1 -0.000003299 0.000000098 0.000003744 13 1 0.000001749 0.000001089 -0.000001160 14 6 0.000002984 -0.000009325 0.000004546 15 1 -0.000000774 -0.000001861 0.000000315 16 1 0.000000154 -0.000003355 -0.000002521 17 6 0.000001788 0.000010531 0.000002933 18 1 -0.000001113 0.000001143 0.000000353 19 1 0.000001356 0.000003033 0.000000789 20 6 0.000007699 0.000005705 0.000008035 21 1 0.000001067 -0.000004228 -0.000000867 22 6 0.000010305 -0.000007107 0.000009563 23 1 0.000000140 0.000003911 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020484 RMS 0.000005881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017253 RMS 0.000002849 Search for a saddle point. Step number 17 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 4 5 6 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07778 0.00118 0.00720 0.00816 0.01092 Eigenvalues --- 0.01423 0.01789 0.02133 0.02265 0.02497 Eigenvalues --- 0.02777 0.02879 0.03104 0.03647 0.03808 Eigenvalues --- 0.04099 0.04682 0.05128 0.05262 0.05373 Eigenvalues --- 0.06215 0.06869 0.07057 0.07500 0.08265 Eigenvalues --- 0.08599 0.08770 0.09203 0.09699 0.10292 Eigenvalues --- 0.11834 0.12835 0.13052 0.14828 0.15264 Eigenvalues --- 0.15758 0.20083 0.22500 0.24970 0.25021 Eigenvalues --- 0.28271 0.30227 0.31053 0.31115 0.31138 Eigenvalues --- 0.31151 0.31830 0.32052 0.33450 0.33464 Eigenvalues --- 0.33679 0.33811 0.33891 0.34312 0.34391 Eigenvalues --- 0.35565 0.37372 0.41447 0.43075 0.46690 Eigenvalues --- 0.59240 0.94846 0.95492 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.58552 0.57580 -0.16001 -0.14091 -0.13924 D18 D20 D15 D12 D8 1 0.13570 -0.11912 -0.11593 -0.11475 0.11125 RFO step: Lambda0=7.949626374D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010549 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 0.00000 0.00000 0.00000 0.00000 2.66383 R2 2.66382 0.00000 0.00000 0.00001 0.00001 2.66382 R3 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R4 2.81227 0.00000 0.00000 0.00000 0.00000 2.81228 R5 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R6 2.81225 0.00000 0.00000 0.00001 0.00001 2.81226 R7 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R8 2.66473 -0.00001 0.00000 -0.00001 -0.00001 2.66472 R9 4.10139 0.00000 0.00000 0.00002 0.00002 4.10141 R10 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R11 4.10158 0.00000 0.00000 -0.00009 -0.00009 4.10149 R12 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R13 2.81524 0.00000 0.00000 0.00002 0.00002 2.81526 R14 2.63503 -0.00002 0.00000 -0.00003 -0.00003 2.63499 R15 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R16 2.81523 0.00000 0.00000 0.00002 0.00002 2.81525 R17 2.63501 -0.00001 0.00000 -0.00002 -0.00002 2.63499 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R20 2.87635 -0.00002 0.00000 -0.00005 -0.00005 2.87629 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R23 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R24 2.63950 -0.00001 0.00000 -0.00003 -0.00003 2.63947 R25 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 A1 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A2 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A3 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A4 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A5 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A6 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A7 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A8 2.10158 0.00000 0.00000 -0.00002 -0.00002 2.10155 A9 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A10 1.73800 0.00001 0.00000 0.00006 0.00006 1.73806 A11 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 A12 1.56433 0.00000 0.00000 0.00001 0.00001 1.56434 A13 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87515 A14 1.86727 0.00000 0.00000 0.00000 0.00000 1.86727 A15 2.10162 0.00000 0.00000 -0.00004 -0.00004 2.10159 A16 1.73808 0.00000 0.00000 0.00007 0.00007 1.73815 A17 2.19881 0.00000 0.00000 -0.00002 -0.00002 2.19879 A18 1.87514 0.00000 0.00000 0.00002 0.00002 1.87516 A19 1.56413 0.00000 0.00000 0.00002 0.00002 1.56415 A20 1.70265 0.00000 0.00000 0.00002 0.00002 1.70267 A21 1.74193 0.00000 0.00000 -0.00005 -0.00005 1.74188 A22 1.61850 0.00000 0.00000 0.00000 0.00000 1.61850 A23 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02209 A24 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10279 A25 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A26 1.70255 0.00000 0.00000 0.00005 0.00005 1.70260 A27 1.74186 0.00000 0.00000 0.00003 0.00003 1.74188 A28 1.61849 0.00000 0.00000 0.00003 0.00003 1.61851 A29 2.02212 0.00000 0.00000 -0.00001 -0.00001 2.02211 A30 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A31 2.08907 0.00000 0.00000 -0.00002 -0.00002 2.08905 A32 1.92415 0.00000 0.00000 0.00002 0.00002 1.92418 A33 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A34 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A35 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A36 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A37 1.90516 0.00000 0.00000 -0.00003 -0.00003 1.90513 A38 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A39 1.92416 0.00000 0.00000 0.00001 0.00001 1.92417 A40 1.87297 0.00000 0.00000 0.00004 0.00004 1.87301 A41 1.92030 0.00000 0.00000 -0.00002 -0.00002 1.92029 A42 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90514 A43 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85502 A44 2.10776 0.00000 0.00000 0.00002 0.00002 2.10779 A45 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A46 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10131 A47 2.06152 0.00000 0.00000 0.00001 0.00001 2.06152 A48 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A49 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 D1 3.12323 0.00000 0.00000 -0.00009 -0.00009 3.12314 D2 -0.01607 0.00000 0.00000 -0.00008 -0.00008 -0.01615 D3 -3.12321 0.00000 0.00000 0.00005 0.00005 -3.12316 D4 0.01611 0.00000 0.00000 0.00005 0.00005 0.01616 D5 2.68151 0.00000 0.00000 0.00005 0.00005 2.68155 D6 0.00984 0.00000 0.00000 0.00008 0.00008 0.00993 D7 -1.93928 0.00000 0.00000 0.00009 0.00009 -1.93919 D8 -0.45718 0.00000 0.00000 0.00006 0.00006 -0.45712 D9 -3.12884 0.00000 0.00000 0.00010 0.00010 -3.12875 D10 1.20522 0.00000 0.00000 0.00010 0.00010 1.20532 D11 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00995 D12 -2.68183 0.00000 0.00000 0.00012 0.00012 -2.68170 D13 1.93915 0.00000 0.00000 0.00006 0.00006 1.93921 D14 3.12876 0.00000 0.00000 0.00000 0.00000 3.12876 D15 0.45689 0.00000 0.00000 0.00012 0.00012 0.45701 D16 -1.20532 0.00000 0.00000 0.00006 0.00006 -1.20526 D17 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D18 2.63828 -0.00001 0.00000 -0.00018 -0.00018 2.63809 D19 -1.85289 0.00000 0.00000 -0.00014 -0.00014 -1.85303 D20 -2.63792 0.00000 0.00000 -0.00001 -0.00001 -2.63792 D21 0.00029 0.00000 0.00000 -0.00014 -0.00014 0.00015 D22 1.79231 0.00000 0.00000 -0.00010 -0.00010 1.79221 D23 1.85295 0.00000 0.00000 0.00001 0.00001 1.85296 D24 -1.79202 0.00000 0.00000 -0.00013 -0.00013 -1.79215 D25 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 D26 -1.18809 0.00000 0.00000 0.00008 0.00008 -1.18801 D27 0.87131 0.00000 0.00000 0.00006 0.00006 0.87137 D28 2.97906 0.00000 0.00000 0.00009 0.00009 2.97915 D29 0.92055 0.00000 0.00000 0.00006 0.00006 0.92061 D30 2.97995 0.00000 0.00000 0.00005 0.00005 2.98000 D31 -1.19549 0.00000 0.00000 0.00008 0.00008 -1.19541 D32 -3.13098 0.00000 0.00000 0.00006 0.00006 -3.13092 D33 -1.07158 0.00000 0.00000 0.00004 0.00004 -1.07154 D34 1.03617 0.00000 0.00000 0.00007 0.00007 1.03624 D35 1.18807 0.00000 0.00000 0.00003 0.00003 1.18811 D36 -0.87131 0.00000 0.00000 0.00003 0.00003 -0.87129 D37 -2.97908 0.00000 0.00000 0.00004 0.00004 -2.97905 D38 3.13100 0.00000 0.00000 0.00007 0.00007 3.13106 D39 1.07161 0.00000 0.00000 0.00006 0.00006 1.07167 D40 -1.03616 0.00000 0.00000 0.00007 0.00007 -1.03609 D41 -0.92058 0.00000 0.00000 0.00006 0.00006 -0.92052 D42 -2.97997 0.00000 0.00000 0.00006 0.00006 -2.97991 D43 1.19544 0.00000 0.00000 0.00007 0.00007 1.19551 D44 1.15172 0.00000 0.00000 0.00015 0.00015 1.15187 D45 -1.01173 0.00000 0.00000 0.00017 0.00017 -1.01156 D46 -3.02487 0.00000 0.00000 0.00015 0.00015 -3.02472 D47 2.95668 0.00000 0.00000 0.00014 0.00014 2.95682 D48 0.79323 0.00000 0.00000 0.00016 0.00016 0.79338 D49 -1.21991 0.00000 0.00000 0.00015 0.00015 -1.21977 D50 -0.57395 0.00000 0.00000 0.00017 0.00017 -0.57378 D51 -2.73740 0.00000 0.00000 0.00019 0.00019 -2.73721 D52 1.53265 0.00000 0.00000 0.00018 0.00018 1.53283 D53 -1.19647 0.00000 0.00000 0.00002 0.00002 -1.19645 D54 1.77600 0.00000 0.00000 0.00001 0.00001 1.77601 D55 -2.94910 0.00000 0.00000 0.00000 0.00000 -2.94910 D56 0.02337 0.00000 0.00000 -0.00001 -0.00001 0.02336 D57 0.59971 0.00000 0.00000 -0.00004 -0.00004 0.59968 D58 -2.71101 0.00000 0.00000 -0.00004 -0.00004 -2.71105 D59 1.01162 0.00000 0.00000 0.00013 0.00013 1.01175 D60 3.02474 0.00000 0.00000 0.00017 0.00017 3.02491 D61 -1.15182 0.00000 0.00000 0.00013 0.00013 -1.15170 D62 -0.79319 0.00000 0.00000 0.00007 0.00007 -0.79312 D63 1.21994 0.00000 0.00000 0.00010 0.00010 1.22004 D64 -2.95663 0.00000 0.00000 0.00006 0.00006 -2.95657 D65 2.73724 0.00000 0.00000 0.00018 0.00018 2.73741 D66 -1.53282 0.00000 0.00000 0.00021 0.00021 -1.53261 D67 0.57380 0.00000 0.00000 0.00017 0.00017 0.57396 D68 -1.77608 0.00000 0.00000 0.00002 0.00002 -1.77605 D69 1.19640 0.00000 0.00000 0.00001 0.00001 1.19642 D70 -0.02358 0.00000 0.00000 0.00010 0.00010 -0.02348 D71 2.94890 0.00000 0.00000 0.00008 0.00008 2.94899 D72 2.71101 0.00000 0.00000 -0.00002 -0.00002 2.71099 D73 -0.59969 0.00000 0.00000 -0.00003 -0.00003 -0.59973 D74 0.00010 0.00000 0.00000 -0.00022 -0.00022 -0.00012 D75 2.16565 0.00000 0.00000 -0.00023 -0.00023 2.16542 D76 -2.08825 0.00000 0.00000 -0.00026 -0.00026 -2.08852 D77 -2.16542 0.00000 0.00000 -0.00025 -0.00025 -2.16568 D78 0.00012 0.00000 0.00000 -0.00026 -0.00026 -0.00013 D79 2.02940 0.00000 0.00000 -0.00029 -0.00029 2.02911 D80 2.08851 0.00000 0.00000 -0.00026 -0.00026 2.08825 D81 -2.02913 0.00000 0.00000 -0.00026 -0.00026 -2.02939 D82 0.00015 0.00000 0.00000 -0.00030 -0.00030 -0.00015 D83 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D84 -2.97310 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D85 2.97315 0.00000 0.00000 -0.00004 -0.00004 2.97311 D86 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-3.887009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4882 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2205 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4882 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R9 R(6,10) 2.1704 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1705 -DE/DX = 0.0 ! ! R12 R(10,13) 1.1022 -DE/DX = 0.0 ! ! R13 R(10,17) 1.4898 -DE/DX = 0.0 ! ! R14 R(10,22) 1.3944 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,20) 1.3944 -DE/DX = 0.0 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.124 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1262 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3968 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.9172 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.0981 -DE/DX = 0.0 ! ! A3 A(1,2,6) 109.0508 -DE/DX = 0.0 ! ! A4 A(3,2,6) 134.8509 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.099 -DE/DX = 0.0 ! ! A6 A(1,4,8) 109.0509 -DE/DX = 0.0 ! ! A7 A(5,4,8) 134.8499 -DE/DX = 0.0 ! ! A8 A(2,6,7) 120.4114 -DE/DX = 0.0 ! ! A9 A(2,6,8) 106.9858 -DE/DX = 0.0 ! ! A10 A(2,6,10) 99.5801 -DE/DX = 0.0 ! ! A11 A(7,6,8) 125.9801 -DE/DX = 0.0 ! ! A12 A(7,6,10) 89.6297 -DE/DX = 0.0 ! ! A13 A(8,6,10) 107.4402 -DE/DX = 0.0 ! ! A14 A(4,8,6) 106.9867 -DE/DX = 0.0 ! ! A15 A(4,8,9) 120.4142 -DE/DX = 0.0 ! ! A16 A(4,8,11) 99.5845 -DE/DX = 0.0 ! ! A17 A(6,8,9) 125.9824 -DE/DX = 0.0 ! ! A18 A(6,8,11) 107.4375 -DE/DX = 0.0 ! ! A19 A(9,8,11) 89.6179 -DE/DX = 0.0 ! ! A20 A(6,10,13) 97.5548 -DE/DX = 0.0 ! ! A21 A(6,10,17) 99.805 -DE/DX = 0.0 ! ! A22 A(6,10,22) 92.7332 -DE/DX = 0.0 ! ! A23 A(13,10,17) 115.8575 -DE/DX = 0.0 ! ! A24 A(13,10,22) 120.4819 -DE/DX = 0.0 ! ! A25 A(17,10,22) 119.6931 -DE/DX = 0.0 ! ! A26 A(8,11,12) 97.5487 -DE/DX = 0.0 ! ! A27 A(8,11,14) 99.801 -DE/DX = 0.0 ! ! A28 A(8,11,20) 92.7325 -DE/DX = 0.0 ! ! A29 A(12,11,14) 115.8592 -DE/DX = 0.0 ! ! A30 A(12,11,20) 120.4824 -DE/DX = 0.0 ! ! A31 A(14,11,20) 119.6951 -DE/DX = 0.0 ! ! A32 A(11,14,15) 110.2458 -DE/DX = 0.0 ! ! A33 A(11,14,16) 107.3155 -DE/DX = 0.0 ! ! A34 A(11,14,17) 113.5172 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2842 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0255 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.1574 -DE/DX = 0.0 ! ! A38 A(10,17,14) 113.5177 -DE/DX = 0.0 ! ! A39 A(10,17,18) 110.2465 -DE/DX = 0.0 ! ! A40 A(10,17,19) 107.3133 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.0252 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.1573 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.2857 -DE/DX = 0.0 ! ! A44 A(11,20,21) 120.766 -DE/DX = 0.0 ! ! A45 A(11,20,22) 118.1163 -DE/DX = 0.0 ! ! A46 A(21,20,22) 120.3969 -DE/DX = 0.0 ! ! A47 A(10,22,20) 118.1161 -DE/DX = 0.0 ! ! A48 A(10,22,23) 120.7662 -DE/DX = 0.0 ! ! A49 A(20,22,23) 120.3967 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 178.9477 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -0.9208 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -178.9466 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 0.9232 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 153.6391 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.5639 -DE/DX = 0.0 ! ! D7 D(1,2,6,10) -111.1128 -DE/DX = 0.0 ! ! D8 D(3,2,6,7) -26.1944 -DE/DX = 0.0 ! ! D9 D(3,2,6,8) -179.2695 -DE/DX = 0.0 ! ! D10 D(3,2,6,10) 69.0538 -DE/DX = 0.0 ! ! D11 D(1,4,8,6) -0.5705 -DE/DX = 0.0 ! ! D12 D(1,4,8,9) -153.6574 -DE/DX = 0.0 ! ! D13 D(1,4,8,11) 111.1053 -DE/DX = 0.0 ! ! D14 D(5,4,8,6) 179.2646 -DE/DX = 0.0 ! ! D15 D(5,4,8,9) 26.1778 -DE/DX = 0.0 ! ! D16 D(5,4,8,11) -69.0596 -DE/DX = 0.0 ! ! D17 D(2,6,8,4) 0.0039 -DE/DX = 0.0 ! ! D18 D(2,6,8,9) 151.1621 -DE/DX = 0.0 ! ! D19 D(2,6,8,11) -106.1628 -DE/DX = 0.0 ! ! D20 D(7,6,8,4) -151.1416 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0166 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 102.6917 -DE/DX = 0.0 ! ! D23 D(10,6,8,4) 106.1665 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) -102.6753 -DE/DX = 0.0 ! ! D25 D(10,6,8,11) -0.0002 -DE/DX = 0.0 ! ! D26 D(2,6,10,13) -68.0726 -DE/DX = 0.0 ! ! D27 D(2,6,10,17) 49.9224 -DE/DX = 0.0 ! ! D28 D(2,6,10,22) 170.6875 -DE/DX = 0.0 ! ! D29 D(7,6,10,13) 52.7436 -DE/DX = 0.0 ! ! D30 D(7,6,10,17) 170.7386 -DE/DX = 0.0 ! ! D31 D(7,6,10,22) -68.4963 -DE/DX = 0.0 ! ! D32 D(8,6,10,13) -179.3919 -DE/DX = 0.0 ! ! D33 D(8,6,10,17) -61.3969 -DE/DX = 0.0 ! ! D34 D(8,6,10,22) 59.3682 -DE/DX = 0.0 ! ! D35 D(4,8,11,12) 68.0717 -DE/DX = 0.0 ! ! D36 D(4,8,11,14) -49.9226 -DE/DX = 0.0 ! ! D37 D(4,8,11,20) -170.6889 -DE/DX = 0.0 ! ! D38 D(6,8,11,12) 179.3928 -DE/DX = 0.0 ! ! D39 D(6,8,11,14) 61.3986 -DE/DX = 0.0 ! ! D40 D(6,8,11,20) -59.3678 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -52.7455 -DE/DX = 0.0 ! ! D42 D(9,8,11,14) -170.7397 -DE/DX = 0.0 ! ! D43 D(9,8,11,20) 68.4939 -DE/DX = 0.0 ! ! D44 D(6,10,17,14) 65.9887 -DE/DX = 0.0 ! ! D45 D(6,10,17,18) -57.9679 -DE/DX = 0.0 ! ! D46 D(6,10,17,19) -173.3122 -DE/DX = 0.0 ! ! D47 D(13,10,17,14) 169.4051 -DE/DX = 0.0 ! ! D48 D(13,10,17,18) 45.4485 -DE/DX = 0.0 ! ! D49 D(13,10,17,19) -69.8959 -DE/DX = 0.0 ! ! D50 D(22,10,17,14) -32.8848 -DE/DX = 0.0 ! ! D51 D(22,10,17,18) -156.8414 -DE/DX = 0.0 ! ! D52 D(22,10,17,19) 87.8142 -DE/DX = 0.0 ! ! D53 D(6,10,22,20) -68.5526 -DE/DX = 0.0 ! ! D54 D(6,10,22,23) 101.7571 -DE/DX = 0.0 ! ! D55 D(13,10,22,20) -168.971 -DE/DX = 0.0 ! ! D56 D(13,10,22,23) 1.3387 -DE/DX = 0.0 ! ! D57 D(17,10,22,20) 34.361 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) -155.3293 -DE/DX = 0.0 ! ! D59 D(8,11,14,15) 57.9614 -DE/DX = 0.0 ! ! D60 D(8,11,14,16) 173.3049 -DE/DX = 0.0 ! ! D61 D(8,11,14,17) -65.9946 -DE/DX = 0.0 ! ! D62 D(12,11,14,15) -45.4463 -DE/DX = 0.0 ! ! D63 D(12,11,14,16) 69.8971 -DE/DX = 0.0 ! ! D64 D(12,11,14,17) -169.4023 -DE/DX = 0.0 ! ! D65 D(20,11,14,15) 156.8322 -DE/DX = 0.0 ! ! D66 D(20,11,14,16) -87.8244 -DE/DX = 0.0 ! ! D67 D(20,11,14,17) 32.8762 -DE/DX = 0.0 ! ! D68 D(8,11,20,21) -101.7618 -DE/DX = 0.0 ! ! D69 D(8,11,20,22) 68.5489 -DE/DX = 0.0 ! ! D70 D(12,11,20,21) -1.351 -DE/DX = 0.0 ! ! D71 D(12,11,20,22) 168.9598 -DE/DX = 0.0 ! ! D72 D(14,11,20,21) 155.3293 -DE/DX = 0.0 ! ! D73 D(14,11,20,22) -34.36 -DE/DX = 0.0 ! ! D74 D(11,14,17,10) 0.006 -DE/DX = 0.0 ! ! D75 D(11,14,17,18) 124.0828 -DE/DX = 0.0 ! ! D76 D(11,14,17,19) -119.6481 -DE/DX = 0.0 ! ! D77 D(15,14,17,10) -124.0697 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 0.0071 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) 116.2762 -DE/DX = 0.0 ! ! D80 D(16,14,17,10) 119.6629 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -116.2603 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) 0.0087 -DE/DX = 0.0 ! ! D83 D(11,20,22,10) 0.001 -DE/DX = 0.0 ! ! D84 D(11,20,22,23) -170.3459 -DE/DX = 0.0 ! ! D85 D(21,20,22,10) 170.349 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.069089 -0.000421 0.279652 2 6 0 1.417742 -1.140017 -0.234302 3 8 0 1.877693 -2.219121 0.102862 4 6 0 1.418159 1.139622 -0.233820 5 8 0 1.878503 2.218428 0.103773 6 6 0 0.286576 -0.704864 -1.097908 7 1 0 -0.070083 -1.346499 -1.907123 8 6 0 0.286806 0.705252 -1.097556 9 1 0 -0.069865 1.347440 -1.906320 10 6 0 -1.378522 -1.355379 0.132842 11 6 0 -1.378186 1.355629 0.133589 12 1 0 -1.218924 2.441443 0.030651 13 1 0 -1.219655 -2.441204 0.029413 14 6 0 -0.975975 0.760771 1.438861 15 1 0 0.034295 1.145423 1.746792 16 1 0 -1.704331 1.130266 2.214251 17 6 0 -0.976240 -0.761326 1.438465 18 1 0 0.033857 -1.146485 1.746321 19 1 0 -1.704843 -1.130966 2.213552 20 6 0 -2.312736 0.698847 -0.666140 21 1 0 -2.919685 1.255455 -1.394616 22 6 0 -2.312906 -0.697915 -0.666537 23 1 0 -2.919965 -1.253959 -1.395352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409638 0.000000 3 O 2.233946 1.220533 0.000000 4 C 1.409632 2.279639 3.406711 0.000000 5 O 2.233953 3.406720 4.437549 1.220535 0.000000 6 C 2.360353 1.488191 2.503294 2.330077 3.538912 7 H 3.342150 2.248241 2.931781 3.345984 4.533143 8 C 2.360341 2.330073 3.538910 1.488179 2.503276 9 H 3.342204 3.346052 4.533228 2.248257 2.931762 10 C 3.707220 2.828474 3.368958 3.765753 4.835405 11 C 3.707279 3.765742 4.835342 2.828639 3.369174 12 H 4.103137 4.455229 5.595991 2.952777 3.106306 13 H 4.103155 2.952711 3.106168 4.455297 5.596095 14 C 3.345982 3.484588 4.336827 2.945041 3.472070 15 H 2.757870 3.325943 4.173821 2.416182 2.692945 16 H 4.388602 4.571317 5.339218 3.967756 4.298246 17 C 3.346021 2.944947 3.471878 3.484723 4.337038 18 H 2.758034 2.416206 2.692812 3.326189 4.174125 19 H 4.388697 3.967696 4.298099 4.571471 5.339473 20 C 4.536948 4.181432 5.163875 3.781635 4.524199 21 H 5.410016 5.088998 6.109825 4.491967 5.118114 22 C 4.536921 3.781536 4.524065 4.181463 5.163946 23 H 5.409959 4.491851 5.117978 5.088979 6.109839 6 7 8 9 10 6 C 0.000000 7 H 1.092579 0.000000 8 C 1.410116 2.234379 0.000000 9 H 2.234397 2.693940 1.092574 0.000000 10 C 2.170361 2.423541 2.921197 3.629875 0.000000 11 C 2.921241 3.630033 2.170463 2.423427 2.711008 12 H 3.665982 4.407188 2.560163 2.503804 3.801548 13 H 2.560169 2.504010 3.666016 4.407143 1.102249 14 C 3.190191 4.056703 2.833921 3.515032 2.519091 15 H 3.402870 4.423987 2.889261 3.660175 3.294676 16 H 4.278062 5.078470 3.887587 4.438214 3.258350 17 C 2.833917 3.515183 3.190226 4.056599 1.489758 18 H 2.889384 3.660391 3.403021 4.424049 2.154476 19 H 3.887555 4.438339 4.278060 5.078287 2.118065 20 C 2.985507 3.279173 2.635106 2.643707 2.393945 21 H 3.769748 3.892694 3.266888 2.896856 3.394815 22 C 2.635040 2.643855 2.985491 3.278989 1.394396 23 H 3.266785 2.896947 3.769691 3.892484 2.172950 11 12 13 14 15 11 C 0.000000 12 H 1.102249 0.000000 13 H 3.801570 4.882648 0.000000 14 C 1.489753 2.206068 3.506932 0.000000 15 H 2.154463 2.489049 4.169614 1.124021 0.000000 16 H 2.118092 2.592858 4.214716 1.126170 1.800436 17 C 2.519080 3.506931 2.206053 1.522097 2.179894 18 H 3.294745 4.169677 2.489050 2.179889 2.291908 19 H 3.258237 4.214651 2.592796 2.170269 2.902484 20 C 1.394386 2.172230 3.396843 2.494352 3.395618 21 H 2.172939 2.516057 4.310830 3.471500 4.313531 22 C 2.393940 3.396827 2.172234 2.889264 3.838151 23 H 3.394804 4.310803 2.516060 3.983842 4.935357 16 17 18 19 20 16 H 0.000000 17 C 2.170272 0.000000 18 H 2.902387 1.124019 0.000000 19 H 2.261233 1.126168 1.800451 0.000000 20 C 2.975387 2.889237 3.838192 3.465599 0.000000 21 H 3.810076 3.983809 4.935405 4.493298 1.099489 22 C 3.465768 2.494340 3.395644 2.975263 1.396762 23 H 4.493499 3.471495 4.313552 3.809966 2.171159 21 22 23 21 H 0.000000 22 C 2.171160 0.000000 23 H 2.509415 1.099490 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 8 0 -2.077166 0.000087 0.273971 2 6 0 -1.424945 1.139861 -0.238474 3 8 0 -1.885673 2.218845 0.098015 4 6 0 -1.425108 -1.139777 -0.238465 5 8 0 -1.885989 -2.218704 0.098004 6 6 0 -0.292046 0.705014 -1.099960 7 1 0 0.066121 1.346856 -1.908344 8 6 0 -0.292119 -0.705102 -1.099901 9 1 0 0.066202 -1.347083 -1.908099 10 6 0 1.370573 1.355459 0.134174 11 6 0 1.370539 -1.355550 0.134358 12 1 0 1.211600 -2.441360 0.030884 13 1 0 1.211788 2.441288 0.030659 14 6 0 0.965714 -0.761007 1.438965 15 1 0 -0.045112 -1.145835 1.744843 16 1 0 1.692596 -1.130581 2.215699 17 6 0 0.965810 0.761090 1.438886 18 1 0 -0.044930 1.146073 1.744849 19 1 0 1.692856 1.130651 2.215470 20 6 0 2.306575 -0.698498 -0.663409 21 1 0 2.915008 -1.254887 -1.390813 22 6 0 2.306589 0.698265 -0.663516 23 1 0 2.915008 1.254528 -1.391029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200611 0.8809073 0.6754490 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264539 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677299 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.263260 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205153 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829377 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205224 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829371 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080733 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080714 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861884 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861884 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151516 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892502 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151518 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892498 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897098 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148980 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859922 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148952 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859923 Mulliken atomic charges: 1 1 O -0.264539 2 C 0.322701 3 O -0.263260 4 C 0.322708 5 O -0.263265 6 C -0.205153 7 H 0.170623 8 C -0.205224 9 H 0.170629 10 C -0.080733 11 C -0.080714 12 H 0.138116 13 H 0.138116 14 C -0.151516 15 H 0.107498 16 H 0.102905 17 C -0.151518 18 H 0.107502 19 H 0.102902 20 C -0.148980 21 H 0.140078 22 C -0.148952 23 H 0.140077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264539 2 C 0.322701 3 O -0.263260 4 C 0.322708 5 O -0.263265 6 C -0.034530 8 C -0.034595 10 C 0.057383 11 C 0.057403 14 C 0.058887 17 C 0.058886 20 C -0.008903 22 C -0.008875 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0001 Z= -1.7789 Tot= 5.5639 N-N= 4.705631074496D+02 E-N=-8.432777286679D+02 KE=-4.715051131692D+01 1|1|UNPC-CHWS-264|FTS|RAM1|ZDO|C10H10O3|HL3010|06-Dec-2012|0||# opt=(t s,modredundant,noeigen) am1 geom=connectivity||Title Card Required||0, 1|O,2.0690891192,-0.0004215,0.2796520453|C,1.4177424465,-1.1400167679, -0.2343018292|O,1.8776927521,-2.2191212957,0.1028624987|C,1.4181594586 ,1.1396218974,-0.2338198629|O,1.8785029481,2.218427522,0.1037725711|C, 0.2865760204,-0.7048638376,-1.09790829|H,-0.0700827279,-1.3464992345,- 1.9071229622|C,0.2868061026,0.7052517218,-1.0975560702|H,-0.0698651284 ,1.347440212,-1.9063196909|C,-1.3785215297,-1.3553788149,0.132842403|C ,-1.3781861513,1.3556293647,0.1335890452|H,-1.2189240959,2.441442992,0 .0306509122|H,-1.2196553866,-2.4412044001,0.0294128528|C,-0.9759752277 ,0.7607712812,1.438860787|H,0.0342946789,1.1454229876,1.7467916713|H,- 1.7043314625,1.130266042,2.2142507122|C,-0.9762403369,-0.761326121,1.4 384652781|H,0.033857151,-1.1464845082,1.7463214758|H,-1.7048428198,-1. 1309664927,2.213551909|C,-2.312736252,0.6988472079,-0.6661401457|H,-2. 9196854092,1.2554554799,-1.3946160209|C,-2.3129056986,-0.697914984,-0. 6665371529|H,-2.9199647307,-1.2539592016,-1.3953524468||Version=EM64W- G09RevC.01|State=1-A|HF=-0.0504198|RMSD=6.432e-009|RMSF=5.881e-006|Dip ole=-2.0727347,0.0004173,-0.7039025|PG=C01 [X(C10H10O3)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:30:43 2012.