Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38555/Gau-9728.inp -scrdir=/home/scan-user-1/run/38555/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 9729. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5157254.cx1/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ exo_ts ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28637 0.71669 0.08239 C 1.2864 -0.73101 0.08242 C 0.13229 -1.4159 0.08235 C 0.13223 1.40153 0.08233 H 2.26218 1.22438 0.08238 H 2.26222 -1.23867 0.08245 H 0.1195 -2.51693 0.08228 H 0.1194 2.50256 0.08221 C -1.20037 -0.76809 0.08236 H -1.76661 -1.13459 -0.81863 H -1.76661 -1.13465 0.98333 C -1.2004 0.75367 0.08243 H -1.76653 1.12012 0.98352 H -1.76679 1.12024 -0.81844 O -2.12861 -0.16089 -2.15541 C 0.11765 -0.78781 -1.82049 H 0.95325 -1.47648 -1.69116 C 0.09181 0.56053 -1.83893 H 0.90035 1.28389 -1.72836 O -1.88795 2.06762 -2.14518 O -1.80299 -2.37741 -2.08302 C -1.2826 -1.27968 -2.01947 C -1.32608 0.99278 -2.05092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9364 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.342 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.9525 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4818 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1011 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.4818 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1255 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1255 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5218 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.3028 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1255 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1255 calculate D2E/DX2 analytically ! ! R18 R(14,23) 1.3151 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4092 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4092 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.3487 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4974 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4974 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2165 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6853 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.4861 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.8287 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6853 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.4861 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.8287 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.3517 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 123.389 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.2594 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 121.3516 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 123.3889 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 115.2594 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 108.066 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 108.0647 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 115.9258 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.3593 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0061 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.0042 calculate D2E/DX2 analytically ! ! A19 A(9,10,22) 125.9599 calculate D2E/DX2 analytically ! ! A20 A(4,12,9) 115.9258 calculate D2E/DX2 analytically ! ! A21 A(4,12,13) 108.064 calculate D2E/DX2 analytically ! ! A22 A(4,12,14) 108.0668 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 109.0044 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 109.006 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 106.359 calculate D2E/DX2 analytically ! ! A26 A(12,14,23) 123.3623 calculate D2E/DX2 analytically ! ! A27 A(22,15,23) 107.5118 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 130.3639 calculate D2E/DX2 analytically ! ! A29 A(17,16,22) 121.6578 calculate D2E/DX2 analytically ! ! A30 A(18,16,22) 107.9784 calculate D2E/DX2 analytically ! ! A31 A(16,18,19) 130.357 calculate D2E/DX2 analytically ! ! A32 A(16,18,23) 107.979 calculate D2E/DX2 analytically ! ! A33 A(19,18,23) 121.6641 calculate D2E/DX2 analytically ! ! A34 A(10,22,15) 77.1422 calculate D2E/DX2 analytically ! ! A35 A(10,22,16) 100.8561 calculate D2E/DX2 analytically ! ! A36 A(10,22,21) 89.4109 calculate D2E/DX2 analytically ! ! A37 A(15,22,16) 108.2653 calculate D2E/DX2 analytically ! ! A38 A(15,22,21) 117.0362 calculate D2E/DX2 analytically ! ! A39 A(16,22,21) 134.6985 calculate D2E/DX2 analytically ! ! A40 A(14,23,15) 87.5926 calculate D2E/DX2 analytically ! ! A41 A(14,23,18) 102.2761 calculate D2E/DX2 analytically ! ! A42 A(14,23,20) 80.3403 calculate D2E/DX2 analytically ! ! A43 A(15,23,18) 108.2656 calculate D2E/DX2 analytically ! ! A44 A(15,23,20) 117.0358 calculate D2E/DX2 analytically ! ! A45 A(18,23,20) 134.6986 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0015 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.9985 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.996 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.9941 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 0.0071 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0033 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,12) -179.9955 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.9941 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -0.0052 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.0027 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) 179.998 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,10) 122.6474 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,11) -122.643 calculate D2E/DX2 analytically ! ! D15 D(2,3,9,12) 0.0004 calculate D2E/DX2 analytically ! ! D16 D(7,3,9,10) -57.352 calculate D2E/DX2 analytically ! ! D17 D(7,3,9,11) 57.3577 calculate D2E/DX2 analytically ! ! D18 D(7,3,9,12) -179.9989 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,9) -0.0113 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,13) 122.6319 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,14) -122.6587 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 179.9898 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) -57.367 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) 57.3424 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,22) -42.7673 calculate D2E/DX2 analytically ! ! D26 D(11,9,10,22) -158.5961 calculate D2E/DX2 analytically ! ! D27 D(12,9,10,22) 84.0132 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,4) 0.0072 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,13) -122.139 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,14) 122.1585 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,4) -122.143 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 115.7108 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) 0.0083 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,4) 122.1543 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.008 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -115.6945 calculate D2E/DX2 analytically ! ! D37 D(9,10,22,15) -108.5773 calculate D2E/DX2 analytically ! ! D38 D(9,10,22,16) -2.1043 calculate D2E/DX2 analytically ! ! D39 D(9,10,22,21) 133.4783 calculate D2E/DX2 analytically ! ! D40 D(4,12,14,23) 57.2435 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,23) -69.5374 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,23) 173.0719 calculate D2E/DX2 analytically ! ! D43 D(12,14,23,15) 97.0488 calculate D2E/DX2 analytically ! ! D44 D(12,14,23,18) -11.1244 calculate D2E/DX2 analytically ! ! D45 D(12,14,23,20) -145.0046 calculate D2E/DX2 analytically ! ! D46 D(23,15,22,10) 97.3545 calculate D2E/DX2 analytically ! ! D47 D(23,15,22,16) -0.0054 calculate D2E/DX2 analytically ! ! D48 D(23,15,22,21) 179.9817 calculate D2E/DX2 analytically ! ! D49 D(22,15,23,14) -102.139 calculate D2E/DX2 analytically ! ! D50 D(22,15,23,18) -0.0034 calculate D2E/DX2 analytically ! ! D51 D(22,15,23,20) 179.9835 calculate D2E/DX2 analytically ! ! D52 D(17,16,18,19) -0.0377 calculate D2E/DX2 analytically ! ! D53 D(17,16,18,23) 179.9784 calculate D2E/DX2 analytically ! ! D54 D(22,16,18,19) 179.969 calculate D2E/DX2 analytically ! ! D55 D(22,16,18,23) -0.0149 calculate D2E/DX2 analytically ! ! D56 D(17,16,22,10) 100.1162 calculate D2E/DX2 analytically ! ! D57 D(17,16,22,15) -179.9808 calculate D2E/DX2 analytically ! ! D58 D(17,16,22,21) 0.0353 calculate D2E/DX2 analytically ! ! D59 D(18,16,22,10) -79.8898 calculate D2E/DX2 analytically ! ! D60 D(18,16,22,15) 0.0132 calculate D2E/DX2 analytically ! ! D61 D(18,16,22,21) -179.9707 calculate D2E/DX2 analytically ! ! D62 D(16,18,23,14) 91.5333 calculate D2E/DX2 analytically ! ! D63 D(16,18,23,15) 0.0119 calculate D2E/DX2 analytically ! ! D64 D(16,18,23,20) -179.9717 calculate D2E/DX2 analytically ! ! D65 D(19,18,23,14) -88.4522 calculate D2E/DX2 analytically ! ! D66 D(19,18,23,15) -179.9736 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,20) 0.0428 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286371 0.716685 0.082392 2 6 0 1.286399 -0.731011 0.082422 3 6 0 0.132286 -1.415900 0.082354 4 6 0 0.132231 1.401533 0.082327 5 1 0 2.262178 1.224379 0.082382 6 1 0 2.262224 -1.238669 0.082450 7 1 0 0.119500 -2.516926 0.082280 8 1 0 0.119405 2.502558 0.082207 9 6 0 -1.200368 -0.768088 0.082359 10 1 0 -1.766613 -1.134592 -0.818631 11 1 0 -1.766610 -1.134649 0.983332 12 6 0 -1.200397 0.753671 0.082435 13 1 0 -1.766528 1.120123 0.983525 14 1 0 -1.766786 1.120241 -0.818436 15 8 0 -2.128606 -0.160885 -2.155415 16 6 0 0.117652 -0.787809 -1.820492 17 1 0 0.953249 -1.476481 -1.691161 18 6 0 0.091812 0.560528 -1.838934 19 1 0 0.900352 1.283890 -1.728361 20 8 0 -1.887947 2.067616 -2.145182 21 8 0 -1.802986 -2.377411 -2.083023 22 6 0 -1.282599 -1.279681 -2.019475 23 6 0 -1.326078 0.992781 -2.050920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447696 0.000000 3 C 2.424837 1.342032 0.000000 4 C 1.342034 2.424839 2.817433 0.000000 5 H 1.099978 2.185337 3.392273 2.137301 0.000000 6 H 2.185337 1.099978 2.137299 3.392276 2.463048 7 H 3.437707 2.133341 1.101100 3.918479 4.311430 8 H 2.133343 3.437709 3.918479 1.101100 2.495039 9 C 2.896278 2.487043 1.481765 2.546189 3.994891 10 H 3.682361 3.208684 2.120549 3.293822 4.754759 11 H 3.682367 3.208648 2.120535 3.293877 4.754772 12 C 2.487044 2.896279 2.546190 1.481764 3.494424 13 H 3.208581 3.682260 3.293785 2.120527 4.129576 14 H 3.208757 3.682474 3.293920 2.120558 4.129755 15 O 4.176121 4.122525 3.419694 3.544013 5.119149 16 C 2.692652 2.233892 2.003881 2.900716 3.502688 17 H 2.840148 1.952514 1.955251 3.478835 3.486172 18 C 2.267785 2.605133 2.756674 2.097657 2.973658 19 H 1.936378 2.736383 3.340282 1.970391 2.266474 20 O 4.106507 4.782364 4.601972 3.080030 4.785042 21 O 4.879199 4.116319 3.059190 4.765944 5.847002 22 C 3.873361 3.364336 2.537349 3.688932 4.822195 23 C 3.384101 3.787828 3.532624 2.616197 4.180933 6 7 8 9 10 6 H 0.000000 7 H 2.495036 0.000000 8 H 4.311433 5.019484 0.000000 9 C 3.494423 2.191001 3.526887 0.000000 10 H 4.129686 2.505975 4.194930 1.125496 0.000000 11 H 4.129638 2.505992 4.195039 1.125500 1.801963 12 C 3.994892 3.526887 2.191001 1.521759 2.167500 13 H 4.754648 4.194934 2.506041 2.167482 2.886435 14 H 4.754889 4.195038 2.505928 2.167498 2.254833 15 O 5.044705 3.951226 4.141791 2.497589 1.692967 16 C 2.902353 2.571068 3.800892 2.314823 2.162045 17 H 2.217130 2.218728 4.435412 2.878413 2.876778 18 C 3.411673 3.628023 2.731853 2.669516 2.714442 19 H 3.390728 4.281863 2.318013 3.449978 3.713404 20 O 5.754806 5.478089 3.029835 3.670957 3.468227 21 O 4.744675 2.898958 5.674320 2.764407 1.773304 22 C 4.121351 2.813188 4.548408 2.164762 1.302823 23 C 4.733556 4.354110 2.986482 2.768996 2.497663 11 12 13 14 15 11 H 0.000000 12 C 2.167478 0.000000 13 H 2.254772 1.125502 0.000000 14 H 2.886329 1.125495 1.801961 0.000000 15 O 3.306205 2.589586 3.409549 1.886719 0.000000 16 C 3.395905 2.781105 3.879800 2.862844 2.356032 17 H 3.829804 3.571752 4.614486 3.860467 3.382922 18 C 3.780547 2.323524 3.425324 2.192961 2.356025 19 H 4.507249 2.823697 3.807018 2.822830 3.382948 20 O 4.478485 2.676090 3.271283 1.634765 2.241481 21 O 3.308824 3.854347 4.651643 3.719416 2.241485 22 C 3.045021 2.925628 3.874436 2.727005 1.409224 23 C 3.731851 2.150389 3.068886 1.315099 1.409225 16 17 18 19 20 16 C 0.000000 17 H 1.090513 0.000000 18 C 1.348711 2.216600 0.000000 19 H 2.216539 2.761129 1.090512 0.000000 20 O 3.504469 4.564993 2.506900 2.926188 0.000000 21 O 2.506912 2.926101 3.504472 4.564969 4.446273 22 C 1.497409 2.268377 2.303903 3.379633 3.403916 23 C 2.303900 3.379647 1.497395 2.268431 1.216492 21 22 23 21 O 0.000000 22 C 1.216492 0.000000 23 C 3.403919 2.273095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301347 0.350390 -0.339265 2 6 0 2.022435 -1.069793 -0.305933 3 6 0 1.008972 -1.551618 0.430127 4 6 0 1.551792 1.212268 0.365284 5 1 0 3.144439 0.687756 -0.960016 6 1 0 2.669921 -1.728485 -0.903293 7 1 0 0.787009 -2.629601 0.463395 8 1 0 1.754074 2.294488 0.347851 9 6 0 0.115983 -0.696684 1.247004 10 1 0 -0.942191 -0.870464 0.905230 11 1 0 0.167959 -1.055554 2.312490 12 6 0 0.409229 0.796144 1.212051 13 1 0 0.602603 1.156322 2.260685 14 1 0 -0.507729 1.341514 0.853585 15 8 0 -1.854613 0.281607 0.064781 16 6 0 -0.053491 -0.737663 -1.061244 17 1 0 0.531678 -1.564115 -1.465932 18 6 0 0.175217 0.591191 -1.090555 19 1 0 1.000243 1.156313 -1.525510 20 8 0 -1.235105 2.427068 -0.128736 21 8 0 -1.988414 -1.953834 -0.030898 22 6 0 -1.340300 -0.969185 -0.331342 23 6 0 -0.955009 1.270467 -0.381072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957577 1.1300820 0.7744344 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 493.3623254337 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) = 0.289205797354 A.U. after 17 cycles Convg = 0.3313D-08 -V/T = 1.0061 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.11D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=3.13D-02 LinEq1: Iter= 2 NonCon= 69 RMS=7.04D-04 Max=6.05D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.41D-04 Max=1.69D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=2.98D-04 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-06 Max=5.55D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.03D-06 Max=1.22D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.49D-07 Max=2.30D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.69053 -1.48935 -1.47062 -1.38230 -1.24344 Alpha occ. eigenvalues -- -1.21632 -1.20275 -0.99463 -0.90962 -0.87504 Alpha occ. eigenvalues -- -0.83743 -0.83034 -0.73407 -0.68759 -0.66812 Alpha occ. eigenvalues -- -0.65108 -0.64233 -0.60588 -0.58910 -0.58781 Alpha occ. eigenvalues -- -0.57143 -0.55533 -0.54839 -0.53819 -0.48968 Alpha occ. eigenvalues -- -0.47242 -0.46677 -0.45952 -0.44775 -0.43470 Alpha occ. eigenvalues -- -0.43116 -0.42666 -0.36171 -0.34307 Alpha virt. eigenvalues -- -0.03216 -0.02158 0.03297 0.04131 0.05279 Alpha virt. eigenvalues -- 0.05773 0.08044 0.09149 0.10659 0.10726 Alpha virt. eigenvalues -- 0.11278 0.11958 0.12752 0.13044 0.13784 Alpha virt. eigenvalues -- 0.13945 0.14292 0.14861 0.15152 0.15508 Alpha virt. eigenvalues -- 0.15556 0.15977 0.17623 0.17840 0.18377 Alpha virt. eigenvalues -- 0.18776 0.21608 0.21804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166578 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092037 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857298 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857462 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852626 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.209774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885414 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.884524 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826794 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.297489 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204776 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.806061 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244283 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.800800 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.305863 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.294889 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.620626 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.610829 Mulliken atomic charges: 1 1 C -0.166578 2 C -0.155779 3 C -0.109449 4 C -0.092037 5 H 0.142702 6 H 0.142538 7 H 0.148320 8 H 0.147374 9 C -0.209774 10 H 0.160519 11 H 0.114586 12 C -0.225489 13 H 0.115476 14 H 0.173206 15 O -0.297489 16 C -0.204776 17 H 0.193939 18 C -0.244283 19 H 0.199200 20 O -0.305863 21 O -0.294889 22 C 0.379374 23 C 0.389171 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023876 2 C -0.013241 3 C 0.038871 4 C 0.055337 9 C 0.065331 12 C 0.063193 15 O -0.297489 16 C -0.010838 18 C -0.045083 20 O -0.305863 21 O -0.294889 22 C 0.379374 23 C 0.389171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.166578 2 C -0.155779 3 C -0.109449 4 C -0.092037 5 H 0.142702 6 H 0.142538 7 H 0.148320 8 H 0.147374 9 C -0.209774 10 H 0.160519 11 H 0.114586 12 C -0.225489 13 H 0.115476 14 H 0.173206 15 O -0.297489 16 C -0.204776 17 H 0.193939 18 C -0.244283 19 H 0.199200 20 O -0.305863 21 O -0.294889 22 C 0.379374 23 C 0.389171 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023876 2 C -0.013241 3 C 0.038871 4 C 0.055337 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.065331 10 H 0.000000 11 H 0.000000 12 C 0.063193 13 H 0.000000 14 H 0.000000 15 O -0.297489 16 C -0.010838 17 H 0.000000 18 C -0.045083 19 H 0.000000 20 O -0.305863 21 O -0.294889 22 C 0.379374 23 C 0.389171 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9322 Y= -0.8526 Z= -0.6551 Tot= 5.0480 N-N= 4.933623254337D+02 E-N=-8.866676314709D+02 KE=-4.776832458124D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.785 6.365 115.783 -12.058 1.160 47.942 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044092573 -0.029826290 0.057451870 2 6 0.050203680 0.035072894 0.065140080 3 6 -0.018194837 -0.020851608 0.046637319 4 6 -0.017002929 0.020484659 0.042270590 5 1 0.001375762 0.000381649 0.000708266 6 1 0.001633665 -0.000416326 0.001059676 7 1 -0.001021176 -0.003702308 0.003062592 8 1 -0.000839766 0.002534329 0.000470630 9 6 -0.003160543 0.016811085 0.119553918 10 1 -0.041611593 -0.002274926 0.123247901 11 1 -0.001496075 0.000123428 0.000771946 12 6 -0.000197697 -0.013329413 0.113044329 13 1 -0.001290028 -0.000207974 0.000871445 14 1 -0.037822406 0.001115321 0.118455899 15 8 -0.033939400 0.015839909 -0.086499623 16 6 0.011236251 -0.029547318 -0.093914399 17 1 0.007677088 -0.008892400 -0.046156173 18 6 0.005015692 0.026900805 -0.098535806 19 1 0.005454628 0.005609984 -0.043334274 20 8 -0.020767336 0.065428575 -0.067218077 21 8 -0.011120596 -0.054202103 -0.044004507 22 6 0.030136226 -0.015094658 -0.105231744 23 6 0.031638819 -0.011957311 -0.107851859 ------------------------------------------------------------------- Cartesian Forces: Max 0.123247901 RMS 0.046954291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.237949364 RMS 0.039297066 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02642 0.00870 0.01401 0.01550 0.01774 Eigenvalues --- 0.02012 0.02070 0.02352 0.02547 0.02848 Eigenvalues --- 0.03076 0.03454 0.03748 0.04162 0.04379 Eigenvalues --- 0.04891 0.05758 0.05912 0.06067 0.06473 Eigenvalues --- 0.06568 0.08046 0.09719 0.10848 0.11094 Eigenvalues --- 0.11484 0.11707 0.11768 0.12947 0.13373 Eigenvalues --- 0.15077 0.15225 0.17640 0.19306 0.20152 Eigenvalues --- 0.22116 0.23219 0.24477 0.26511 0.27986 Eigenvalues --- 0.29194 0.30720 0.32742 0.34407 0.35264 Eigenvalues --- 0.35957 0.36588 0.36883 0.37495 0.40073 Eigenvalues --- 0.41464 0.42982 0.43224 0.45061 0.45556 Eigenvalues --- 0.52685 0.56476 0.58301 0.72793 0.74776 Eigenvalues --- 0.85726 1.22382 1.24025 Eigenvectors required to have negative eigenvalues: D10 D15 D53 D58 D6 1 -0.27251 0.26517 -0.25042 0.23855 0.22206 D14 D54 D19 D56 D13 1 0.21386 0.21383 -0.20775 0.20185 0.19695 RFO step: Lambda0=2.331812166D-02 Lambda=-2.79527053D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.03311613 RMS(Int)= 0.00082929 Iteration 2 RMS(Cart)= 0.00079528 RMS(Int)= 0.00045384 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00045384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73575 0.02251 0.00000 -0.02112 -0.02117 2.71458 R2 2.53608 0.03185 0.00000 0.02034 0.02036 2.55644 R3 2.07866 0.00140 0.00000 -0.00042 -0.00042 2.07824 R4 3.65922 0.11603 0.00000 0.10495 0.10479 3.76401 R5 2.53607 0.03157 0.00000 0.02208 0.02207 2.55814 R6 2.07866 0.00164 0.00000 -0.00121 -0.00121 2.07744 R7 3.68972 0.11333 0.00000 0.10312 0.10306 3.79278 R8 2.08078 0.00371 0.00000 0.00522 0.00522 2.08600 R9 2.80013 0.01298 0.00000 0.00386 0.00388 2.80401 R10 2.08078 0.00254 0.00000 0.00357 0.00357 2.08435 R11 2.80013 0.00988 0.00000 0.00303 0.00306 2.80319 R12 2.12688 0.10130 0.00000 0.02753 0.02761 2.15449 R13 2.12689 0.00133 0.00000 -0.00375 -0.00375 2.12314 R14 2.87571 0.00488 0.00000 -0.00389 -0.00353 2.87218 R15 2.46198 0.23795 0.00000 0.15391 0.15391 2.61588 R16 2.12689 0.00128 0.00000 -0.00316 -0.00316 2.12373 R17 2.12688 0.10434 0.00000 0.02818 0.02851 2.15539 R18 2.48518 0.23324 0.00000 0.15442 0.15461 2.63979 R19 2.66305 0.05950 0.00000 0.00755 0.00722 2.67027 R20 2.66305 0.04005 0.00000 0.00414 0.00376 2.66681 R21 2.06077 0.00572 0.00000 0.00062 0.00062 2.06139 R22 2.54869 0.00293 0.00000 0.02782 0.02794 2.57663 R23 2.82969 0.03345 0.00000 0.00064 0.00070 2.83039 R24 2.06077 0.00898 0.00000 0.00050 0.00050 2.06126 R25 2.82967 0.02830 0.00000 -0.00499 -0.00506 2.82461 R26 2.29884 0.07261 0.00000 0.00802 0.00802 2.30686 R27 2.29884 0.05597 0.00000 0.00531 0.00531 2.30415 A1 2.10636 0.00063 0.00000 -0.01125 -0.01169 2.09466 A2 2.05052 -0.00062 0.00000 0.01567 0.01574 2.06625 A3 2.12631 -0.00001 0.00000 -0.00442 -0.00436 2.12195 A4 2.10636 -0.00679 0.00000 -0.01915 -0.01967 2.08669 A5 2.05052 0.00299 0.00000 0.01982 0.01980 2.07032 A6 2.12631 0.00379 0.00000 -0.00068 -0.00068 2.12563 A7 2.11799 0.00203 0.00000 -0.01298 -0.01333 2.10466 A8 2.15354 -0.00202 0.00000 0.03000 0.02915 2.18269 A9 2.01166 -0.00001 0.00000 -0.01701 -0.01735 1.99431 A10 2.11799 0.00203 0.00000 -0.01413 -0.01416 2.10383 A11 2.15354 -0.00237 0.00000 0.02616 0.02570 2.17924 A12 2.01166 0.00034 0.00000 -0.01203 -0.01205 1.99961 A13 1.88611 -0.01318 0.00000 -0.02536 -0.02533 1.86078 A14 1.88608 0.00221 0.00000 0.01512 0.01524 1.90132 A15 2.02329 0.00759 0.00000 -0.01346 -0.01411 2.00917 A16 1.85632 0.01668 0.00000 0.01584 0.01576 1.87208 A17 1.90251 -0.01127 0.00000 -0.00189 -0.00225 1.90026 A18 1.90248 -0.00082 0.00000 0.01221 0.01246 1.91494 A19 2.19842 0.02981 0.00000 0.00913 0.00954 2.20796 A20 2.02329 0.00296 0.00000 -0.01231 -0.01289 2.01039 A21 1.88607 0.00888 0.00000 0.01510 0.01540 1.90148 A22 1.88612 -0.02252 0.00000 -0.02497 -0.02514 1.86099 A23 1.90249 -0.00538 0.00000 0.00839 0.00847 1.91096 A24 1.90251 0.00408 0.00000 0.00173 0.00166 1.90417 A25 1.85631 0.01304 0.00000 0.01430 0.01420 1.87052 A26 2.15308 0.03668 0.00000 0.01436 0.01488 2.16796 A27 1.87644 0.00226 0.00000 0.00375 0.00353 1.87997 A28 2.27528 -0.05527 0.00000 -0.04384 -0.04451 2.23077 A29 2.12333 0.04421 0.00000 0.04744 0.04632 2.16965 A30 1.88458 0.01107 0.00000 -0.00361 -0.00401 1.88057 A31 2.27516 -0.05411 0.00000 -0.03783 -0.03813 2.23703 A32 1.88459 0.01191 0.00000 -0.00053 -0.00052 1.88407 A33 2.12344 0.04220 0.00000 0.03837 0.03786 2.16130 A34 1.34639 0.03532 0.00000 0.02121 0.02129 1.36768 A35 1.76027 -0.02675 0.00000 -0.02548 -0.02543 1.73484 A36 1.56051 0.02065 0.00000 0.01074 0.01102 1.57153 A37 1.88959 -0.01618 0.00000 -0.00061 -0.00023 1.88936 A38 2.04267 0.01225 0.00000 -0.00128 -0.00155 2.04112 A39 2.35093 0.00394 0.00000 0.00189 0.00176 2.35270 A40 1.52878 0.01290 0.00000 0.00578 0.00557 1.53435 A41 1.78505 -0.03373 0.00000 -0.02639 -0.02640 1.75866 A42 1.40220 0.04345 0.00000 0.02454 0.02477 1.42697 A43 1.88959 -0.00905 0.00000 0.00100 0.00119 1.89078 A44 2.04266 0.00665 0.00000 -0.00361 -0.00381 2.03885 A45 2.35093 0.00240 0.00000 0.00261 0.00260 2.35353 D1 0.00003 0.00384 0.00000 0.00906 0.00881 0.00884 D2 3.14157 0.00620 0.00000 -0.02579 -0.02602 3.11554 D3 -3.14152 -0.00354 0.00000 0.03545 0.03534 -3.10618 D4 0.00002 -0.00118 0.00000 0.00060 0.00051 0.00052 D5 -3.14149 -0.00074 0.00000 0.02124 0.02105 -3.12044 D6 0.00012 -0.01795 0.00000 0.05744 0.05710 0.05722 D7 0.00006 0.00697 0.00000 -0.00632 -0.00635 -0.00629 D8 -3.14151 -0.01024 0.00000 0.02988 0.02970 -3.11181 D9 3.14149 -0.00514 0.00000 -0.01271 -0.01237 3.12912 D10 -0.00009 0.01300 0.00000 -0.07542 -0.07525 -0.07534 D11 -0.00005 -0.00760 0.00000 0.02368 0.02360 0.02355 D12 3.14156 0.01054 0.00000 -0.03903 -0.03928 3.10228 D13 2.14060 -0.03481 0.00000 0.04009 0.04061 2.18121 D14 -2.14052 -0.02090 0.00000 0.05339 0.05359 -2.08694 D15 0.00001 -0.01494 0.00000 0.07192 0.07198 0.07199 D16 -1.00098 -0.01768 0.00000 -0.01912 -0.01876 -1.01975 D17 1.00108 -0.00377 0.00000 -0.00582 -0.00578 0.99530 D18 -3.14157 0.00219 0.00000 0.01270 0.01261 -3.12897 D19 -0.00020 0.01466 0.00000 -0.05513 -0.05495 -0.05514 D20 2.14033 0.01664 0.00000 -0.04085 -0.04081 2.09952 D21 -2.14080 0.02494 0.00000 -0.02916 -0.02946 -2.17026 D22 3.14141 -0.00159 0.00000 -0.02094 -0.02081 3.12061 D23 -1.00124 0.00039 0.00000 -0.00666 -0.00667 -1.00791 D24 1.00081 0.00869 0.00000 0.00503 0.00468 1.00549 D25 -0.74643 -0.00862 0.00000 0.02267 0.02245 -0.72398 D26 -2.76802 -0.01321 0.00000 0.00944 0.00942 -2.75861 D27 1.46631 -0.01552 0.00000 -0.01249 -0.01277 1.45354 D28 0.00013 0.00144 0.00000 -0.00746 -0.00725 -0.00712 D29 -2.13173 -0.00813 0.00000 -0.02526 -0.02503 -2.15676 D30 2.13207 -0.02296 0.00000 -0.04784 -0.04770 2.08437 D31 -2.13180 0.02236 0.00000 0.03711 0.03714 -2.09466 D32 2.01953 0.01278 0.00000 0.01930 0.01936 2.03889 D33 0.00014 -0.00204 0.00000 -0.00327 -0.00331 -0.00317 D34 2.13199 0.00912 0.00000 0.01258 0.01258 2.14458 D35 0.00014 -0.00046 0.00000 -0.00522 -0.00520 -0.00506 D36 -2.01925 -0.01528 0.00000 -0.02780 -0.02787 -2.04712 D37 -1.89503 -0.00122 0.00000 0.00747 0.00749 -1.88754 D38 -0.03673 -0.00843 0.00000 0.01426 0.01424 -0.02248 D39 2.32964 -0.00375 0.00000 0.01444 0.01436 2.34399 D40 0.99909 -0.00699 0.00000 -0.03072 -0.03070 0.96838 D41 -1.21366 0.00177 0.00000 0.00033 0.00055 -1.21311 D42 3.02067 -0.00103 0.00000 -0.01811 -0.01814 3.00253 D43 1.69382 0.00156 0.00000 -0.00005 -0.00006 1.69376 D44 -0.19416 0.00897 0.00000 -0.00160 -0.00172 -0.19588 D45 -2.53081 -0.00040 0.00000 -0.00837 -0.00820 -2.53901 D46 1.69916 -0.03438 0.00000 -0.01355 -0.01326 1.68590 D47 -0.00009 -0.01952 0.00000 0.00716 0.00734 0.00725 D48 3.14127 0.00518 0.00000 0.01084 0.01137 -3.13054 D49 -1.78266 0.04771 0.00000 0.02203 0.02194 -1.76072 D50 -0.00006 0.01617 0.00000 -0.00384 -0.00400 -0.00406 D51 3.14130 -0.00735 0.00000 -0.00939 -0.00952 3.13179 D52 -0.00066 -0.00354 0.00000 -0.02260 -0.02160 -0.02225 D53 3.14122 0.01855 0.00000 -0.06675 -0.06382 3.07739 D54 3.14105 -0.02773 0.00000 0.04974 0.04781 -3.09432 D55 -0.00026 -0.00564 0.00000 0.00559 0.00558 0.00532 D56 1.74736 -0.03305 0.00000 0.04187 0.04337 1.79072 D57 -3.14126 -0.00580 0.00000 0.05663 0.05818 -3.08308 D58 0.00062 -0.03675 0.00000 0.05202 0.05312 0.05374 D59 -1.39434 -0.01141 0.00000 -0.02290 -0.02302 -1.41736 D60 0.00023 0.01584 0.00000 -0.00814 -0.00821 -0.00798 D61 -3.14108 -0.01511 0.00000 -0.01275 -0.01326 3.12884 D62 1.59756 -0.00582 0.00000 -0.00371 -0.00382 1.59374 D63 0.00021 -0.00634 0.00000 -0.00130 -0.00119 -0.00098 D64 -3.14110 0.02314 0.00000 0.00567 0.00576 -3.13534 D65 -1.54378 0.01398 0.00000 -0.04322 -0.04377 -1.58755 D66 -3.14113 0.01346 0.00000 -0.04081 -0.04114 3.10092 D67 0.00075 0.04293 0.00000 -0.03385 -0.03419 -0.03344 Item Value Threshold Converged? Maximum Force 0.237949 0.000450 NO RMS Force 0.039297 0.000300 NO Maximum Displacement 0.121122 0.001800 NO RMS Displacement 0.033372 0.001200 NO Predicted change in Energy=-9.290972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300193 0.709877 0.106973 2 6 0 1.303808 -0.726607 0.109979 3 6 0 0.128339 -1.397429 0.081707 4 6 0 0.127263 1.383604 0.086390 5 1 0 2.266335 1.235151 0.095999 6 1 0 2.270093 -1.250787 0.101734 7 1 0 0.111553 -2.501117 0.071666 8 1 0 0.114601 2.486288 0.063825 9 6 0 -1.214009 -0.767633 0.138040 10 1 0 -1.786557 -1.138181 -0.775595 11 1 0 -1.756045 -1.145148 1.046868 12 6 0 -1.214168 0.752257 0.135349 13 1 0 -1.761797 1.128755 1.041627 14 1 0 -1.783367 1.123817 -0.780555 15 8 0 -2.128585 -0.159149 -2.206765 16 6 0 0.111910 -0.795749 -1.831660 17 1 0 0.982297 -1.446268 -1.735819 18 6 0 0.085848 0.567236 -1.858379 19 1 0 0.924280 1.259378 -1.770292 20 8 0 -1.891339 2.072413 -2.209277 21 8 0 -1.810203 -2.381539 -2.139000 22 6 0 -1.285971 -1.283672 -2.057951 23 6 0 -1.326338 0.996409 -2.094429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436491 0.000000 3 C 2.411352 1.353710 0.000000 4 C 1.352810 2.416154 2.781037 0.000000 5 H 1.099756 2.185211 3.391417 2.144238 0.000000 6 H 2.187450 1.099336 2.146862 3.395875 2.485947 7 H 3.424119 2.138183 1.103861 3.884780 4.313162 8 H 2.136147 3.426227 3.883782 1.102988 2.489245 9 C 2.916370 2.518307 1.483817 2.535646 4.015682 10 H 3.704358 3.240986 2.114002 3.281025 4.776852 11 H 3.696635 3.227327 2.132154 3.296051 4.769645 12 C 2.514878 2.920254 2.535025 1.483386 3.514062 13 H 3.228749 3.702468 3.297827 2.132129 4.139007 14 H 3.235335 3.707798 3.279450 2.114141 4.144976 15 O 4.226713 4.179788 3.444437 3.567562 5.153844 16 C 2.727127 2.279334 2.005807 2.903228 3.532983 17 H 2.854102 2.007051 2.008739 3.472708 3.492036 18 C 2.314646 2.651771 2.761457 2.109573 3.003369 19 H 1.991829 2.761086 3.334973 2.024336 2.298856 20 O 4.172217 4.839672 4.622501 3.133577 4.827169 21 O 4.927048 4.182555 3.107725 4.783558 5.890146 22 C 3.917828 3.423039 2.567363 3.702673 4.858276 23 C 3.439031 3.840034 3.547127 2.649311 4.214531 6 7 8 9 10 6 H 0.000000 7 H 2.494698 0.000000 8 H 4.314315 4.987412 0.000000 9 C 3.517630 2.183228 3.515497 0.000000 10 H 4.151963 2.485613 4.178015 1.140108 0.000000 11 H 4.136934 2.505513 4.201549 1.123516 1.822732 12 C 4.019127 3.513692 2.185773 1.519893 2.175133 13 H 4.775118 4.198361 2.513933 2.170905 2.905496 14 H 4.779928 4.178175 2.484268 2.178432 2.262005 15 O 5.086177 3.961601 4.145576 2.589365 1.767409 16 C 2.933057 2.555568 3.790071 2.374567 2.199252 17 H 2.252383 2.266695 4.410965 2.965746 2.946778 18 C 3.452271 3.624986 2.716331 2.730786 2.754409 19 H 3.408317 4.265520 2.350504 3.510382 3.753179 20 O 5.805338 5.489213 3.059752 3.746270 3.517718 21 O 4.790438 2.931636 5.679176 2.853953 1.845364 22 C 4.160638 2.823211 4.547102 2.256956 1.384266 23 C 4.775702 4.358002 2.992341 2.847521 2.550999 11 12 13 14 15 11 H 0.000000 12 C 2.173624 0.000000 13 H 2.273917 1.123827 0.000000 14 H 2.913489 1.140581 1.822316 0.000000 15 O 3.420103 2.674382 3.513585 1.949167 0.000000 16 C 3.449240 2.832654 3.933226 2.895104 2.359190 17 H 3.915678 3.627566 4.677072 3.894452 3.399419 18 C 3.842562 2.387305 3.484125 2.228329 2.356421 19 H 4.571901 2.908882 3.890881 2.886054 3.394512 20 O 4.579682 2.774644 3.387573 1.718354 2.244139 21 O 3.417798 3.917728 4.737182 3.759469 2.246102 22 C 3.143256 2.993448 3.956463 2.770405 1.413045 23 C 3.826050 2.245908 3.168909 1.396915 1.411217 16 17 18 19 20 16 C 0.000000 17 H 1.090841 0.000000 18 C 1.363496 2.207451 0.000000 19 H 2.210715 2.706488 1.090774 0.000000 20 O 3.518800 4.567610 2.509573 2.963350 0.000000 21 O 2.510717 2.972430 3.516963 4.568328 4.455245 22 C 1.497781 2.296790 2.312483 3.381577 3.413602 23 C 2.312884 3.380098 1.494717 2.288995 1.220738 21 22 23 21 O 0.000000 22 C 1.219303 0.000000 23 C 3.412717 2.280730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312665 0.414276 -0.376950 2 6 0 2.086784 -1.003994 -0.345390 3 6 0 1.075947 -1.502701 0.404297 4 6 0 1.524417 1.241348 0.347420 5 1 0 3.117474 0.801397 -1.018731 6 1 0 2.725028 -1.652725 -0.962100 7 1 0 0.879784 -2.588647 0.431687 8 1 0 1.677438 2.333160 0.314060 9 6 0 0.202157 -0.702474 1.297516 10 1 0 -0.871468 -0.910565 0.975221 11 1 0 0.313371 -1.079675 2.349961 12 6 0 0.444228 0.797600 1.262140 13 1 0 0.670604 1.165442 2.299653 14 1 0 -0.509232 1.321556 0.919635 15 8 0 -1.885189 0.226453 0.078954 16 6 0 -0.060858 -0.740774 -1.062128 17 1 0 0.551321 -1.510083 -1.534709 18 6 0 0.121194 0.610095 -1.095765 19 1 0 0.919829 1.170760 -1.583234 20 8 0 -1.350029 2.396309 -0.124735 21 8 0 -1.958842 -2.016021 -0.025255 22 6 0 -1.336186 -1.011397 -0.324803 23 6 0 -1.023960 1.247261 -0.376863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818061 1.0920264 0.7618236 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 490.0376726675 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) = 0.195862737419 A.U. after 15 cycles Convg = 0.5138D-08 -V/T = 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030692813 -0.023073139 0.049224043 2 6 0.033971793 0.028389214 0.055223974 3 6 -0.012991591 -0.019534699 0.037787132 4 6 -0.011711865 0.017011195 0.033726631 5 1 0.000923779 0.000264437 0.000698563 6 1 0.001089630 -0.000273469 0.001085111 7 1 -0.000162812 -0.002346466 0.002184265 8 1 -0.000375625 0.001657665 0.000132837 9 6 -0.002826304 0.012392187 0.081034708 10 1 -0.031221232 -0.000431288 0.103397900 11 1 -0.000938328 0.000185984 0.000225585 12 6 -0.000935766 -0.008490919 0.077057541 13 1 -0.000720496 0.000016136 0.000221899 14 1 -0.027984483 -0.002307831 0.099927773 15 8 -0.020676528 0.010639435 -0.064471918 16 6 0.007021595 -0.018919583 -0.073860679 17 1 0.003933674 -0.009264624 -0.041201040 18 6 0.002694885 0.017787995 -0.076463004 19 1 0.002420616 0.005893097 -0.038761916 20 8 -0.011587362 0.041241100 -0.051472396 21 8 -0.006066104 -0.034438752 -0.033461172 22 6 0.022510425 -0.011647433 -0.079994117 23 6 0.022939285 -0.004750241 -0.082241719 ------------------------------------------------------------------- Cartesian Forces: Max 0.103397900 RMS 0.035894410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.183466760 RMS 0.029590777 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 --- -0.02160 0.00869 0.01401 0.01550 0.01774 Eigenvalues --- 0.02011 0.02069 0.02351 0.02546 0.02847 Eigenvalues --- 0.03075 0.03453 0.03747 0.04157 0.04377 Eigenvalues --- 0.04880 0.05722 0.05912 0.06062 0.06472 Eigenvalues --- 0.06564 0.08050 0.09708 0.10829 0.11086 Eigenvalues --- 0.11471 0.11698 0.11754 0.12944 0.13368 Eigenvalues --- 0.15067 0.15212 0.17624 0.19295 0.20178 Eigenvalues --- 0.22022 0.23213 0.24412 0.26505 0.27974 Eigenvalues --- 0.29057 0.30713 0.32740 0.34399 0.35263 Eigenvalues --- 0.35955 0.36562 0.36881 0.37490 0.40065 Eigenvalues --- 0.41449 0.42699 0.43199 0.45042 0.45543 Eigenvalues --- 0.52667 0.56168 0.58014 0.72667 0.74522 Eigenvalues --- 0.85638 1.22327 1.23779 Eigenvectors required to have negative eigenvalues: D10 D15 D58 D53 D6 1 -0.27183 0.26561 0.24556 -0.23378 0.22076 D14 D56 D19 D57 D54 1 0.21564 0.21371 -0.20735 0.20731 0.20317 RFO step: Lambda0=1.591517742D-02 Lambda=-1.95274581D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03176793 RMS(Int)= 0.00072263 Iteration 2 RMS(Cart)= 0.00069778 RMS(Int)= 0.00039599 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00039599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71458 0.01663 0.00000 -0.02076 -0.02079 2.69378 R2 2.55644 0.02071 0.00000 0.01746 0.01748 2.57392 R3 2.07824 0.00093 0.00000 -0.00045 -0.00045 2.07778 R4 3.76401 0.09329 0.00000 0.11333 0.11320 3.87721 R5 2.55814 0.02056 0.00000 0.01943 0.01943 2.57757 R6 2.07744 0.00108 0.00000 -0.00113 -0.00113 2.07631 R7 3.79278 0.09190 0.00000 0.11220 0.11214 3.90492 R8 2.08600 0.00233 0.00000 0.00424 0.00424 2.09024 R9 2.80401 0.00819 0.00000 0.00306 0.00307 2.80708 R10 2.08435 0.00166 0.00000 0.00302 0.00302 2.08737 R11 2.80319 0.00617 0.00000 0.00224 0.00225 2.80544 R12 2.15449 0.06846 0.00000 0.01539 0.01546 2.16995 R13 2.12314 0.00057 0.00000 -0.00369 -0.00369 2.11945 R14 2.87218 0.00341 0.00000 -0.00183 -0.00154 2.87064 R15 2.61588 0.18347 0.00000 0.15667 0.15666 2.77255 R16 2.12373 0.00054 0.00000 -0.00311 -0.00311 2.12062 R17 2.15539 0.07083 0.00000 0.01596 0.01622 2.17161 R18 2.63979 0.18035 0.00000 0.15698 0.15714 2.79693 R19 2.67027 0.03962 0.00000 0.00163 0.00135 2.67162 R20 2.66681 0.02659 0.00000 0.00102 0.00070 2.66751 R21 2.06139 0.00456 0.00000 -0.00037 -0.00036 2.06103 R22 2.57663 0.00081 0.00000 0.02716 0.02728 2.60391 R23 2.83039 0.02133 0.00000 -0.00272 -0.00266 2.82773 R24 2.06126 0.00677 0.00000 -0.00085 -0.00086 2.06041 R25 2.82461 0.01780 0.00000 -0.00764 -0.00770 2.81691 R26 2.30686 0.04656 0.00000 0.00329 0.00329 2.31015 R27 2.30415 0.03584 0.00000 0.00203 0.00203 2.30618 A1 2.09466 0.00117 0.00000 -0.01077 -0.01119 2.08347 A2 2.06625 -0.00069 0.00000 0.01481 0.01487 2.08113 A3 2.12195 -0.00034 0.00000 -0.00466 -0.00460 2.11735 A4 2.08669 -0.00362 0.00000 -0.01662 -0.01711 2.06958 A5 2.07032 0.00161 0.00000 0.01780 0.01778 2.08810 A6 2.12563 0.00208 0.00000 -0.00223 -0.00223 2.12340 A7 2.10466 0.00214 0.00000 -0.01242 -0.01275 2.09190 A8 2.18269 -0.00255 0.00000 0.02363 0.02277 2.20546 A9 1.99431 0.00108 0.00000 -0.01430 -0.01462 1.97969 A10 2.10383 0.00191 0.00000 -0.01294 -0.01297 2.09086 A11 2.17924 -0.00252 0.00000 0.02186 0.02139 2.20063 A12 1.99961 0.00098 0.00000 -0.00997 -0.00999 1.98962 A13 1.86078 -0.00971 0.00000 -0.02190 -0.02186 1.83892 A14 1.90132 0.00111 0.00000 0.01322 0.01334 1.91466 A15 2.00917 0.00611 0.00000 -0.01314 -0.01372 1.99545 A16 1.87208 0.01263 0.00000 0.01353 0.01344 1.88552 A17 1.90026 -0.00907 0.00000 -0.00265 -0.00290 1.89737 A18 1.91494 -0.00061 0.00000 0.01183 0.01204 1.92698 A19 2.20796 0.02218 0.00000 0.00501 0.00537 2.21332 A20 2.01039 0.00263 0.00000 -0.01195 -0.01247 1.99793 A21 1.90148 0.00629 0.00000 0.01346 0.01371 1.91519 A22 1.86099 -0.01658 0.00000 -0.02204 -0.02212 1.83887 A23 1.91096 -0.00407 0.00000 0.00819 0.00827 1.91922 A24 1.90417 0.00249 0.00000 0.00173 0.00169 1.90587 A25 1.87052 0.00970 0.00000 0.01157 0.01148 1.88200 A26 2.16796 0.02802 0.00000 0.01093 0.01137 2.17932 A27 1.87997 0.00159 0.00000 0.00283 0.00264 1.88261 A28 2.23077 -0.03914 0.00000 -0.03903 -0.03958 2.19119 A29 2.16965 0.03224 0.00000 0.03923 0.03795 2.20759 A30 1.88057 0.00804 0.00000 -0.00467 -0.00504 1.87552 A31 2.23703 -0.03849 0.00000 -0.03250 -0.03281 2.20423 A32 1.88407 0.00801 0.00000 -0.00181 -0.00178 1.88228 A33 2.16130 0.03110 0.00000 0.03267 0.03215 2.19344 A34 1.36768 0.02660 0.00000 0.01948 0.01956 1.38724 A35 1.73484 -0.01936 0.00000 -0.02251 -0.02247 1.71237 A36 1.57153 0.01510 0.00000 0.00924 0.00948 1.58101 A37 1.88936 -0.01130 0.00000 0.00148 0.00182 1.89117 A38 2.04112 0.00791 0.00000 -0.00314 -0.00337 2.03775 A39 2.35270 0.00331 0.00000 0.00165 0.00153 2.35422 A40 1.53435 0.00935 0.00000 0.00461 0.00443 1.53878 A41 1.75866 -0.02538 0.00000 -0.02379 -0.02378 1.73488 A42 1.42697 0.03326 0.00000 0.02254 0.02273 1.44970 A43 1.89078 -0.00622 0.00000 0.00210 0.00226 1.89304 A44 2.03885 0.00411 0.00000 -0.00502 -0.00518 2.03368 A45 2.35353 0.00199 0.00000 0.00288 0.00287 2.35640 D1 0.00884 0.00287 0.00000 0.00821 0.00801 0.01685 D2 3.11554 0.00503 0.00000 -0.02542 -0.02566 3.08988 D3 -3.10618 -0.00300 0.00000 0.03425 0.03421 -3.07197 D4 0.00052 -0.00085 0.00000 0.00062 0.00054 0.00106 D5 -3.12044 -0.00076 0.00000 0.02005 0.01992 -3.10052 D6 0.05722 -0.01382 0.00000 0.05766 0.05739 0.11461 D7 -0.00629 0.00530 0.00000 -0.00654 -0.00654 -0.01283 D8 -3.11181 -0.00776 0.00000 0.03106 0.03093 -3.08088 D9 3.12912 -0.00362 0.00000 -0.01119 -0.01096 3.11816 D10 -0.07534 0.01023 0.00000 -0.07513 -0.07499 -0.15033 D11 0.02355 -0.00584 0.00000 0.02314 0.02302 0.04658 D12 3.10228 0.00801 0.00000 -0.04080 -0.04101 3.06127 D13 2.18121 -0.02620 0.00000 0.04455 0.04493 2.22614 D14 -2.08694 -0.01598 0.00000 0.05543 0.05558 -2.03136 D15 0.07199 -0.01148 0.00000 0.07202 0.07202 0.14400 D16 -1.01975 -0.01308 0.00000 -0.01587 -0.01562 -1.03536 D17 0.99530 -0.00286 0.00000 -0.00499 -0.00497 0.99033 D18 -3.12897 0.00164 0.00000 0.01160 0.01147 -3.11749 D19 -0.05514 0.01118 0.00000 -0.05558 -0.05541 -0.11056 D20 2.09952 0.01268 0.00000 -0.04276 -0.04275 2.05677 D21 -2.17026 0.01845 0.00000 -0.03411 -0.03435 -2.20460 D22 3.12061 -0.00121 0.00000 -0.01986 -0.01972 3.10089 D23 -1.00791 0.00029 0.00000 -0.00704 -0.00706 -1.01497 D24 1.00549 0.00606 0.00000 0.00161 0.00134 1.00684 D25 -0.72398 -0.00772 0.00000 0.02041 0.02027 -0.70370 D26 -2.75861 -0.01035 0.00000 0.00939 0.00935 -2.74926 D27 1.45354 -0.01179 0.00000 -0.01080 -0.01104 1.44249 D28 -0.00712 0.00112 0.00000 -0.00675 -0.00659 -0.01372 D29 -2.15676 -0.00591 0.00000 -0.02235 -0.02214 -2.17890 D30 2.08437 -0.01669 0.00000 -0.04193 -0.04180 2.04256 D31 -2.09466 0.01624 0.00000 0.03203 0.03201 -2.06265 D32 2.03889 0.00921 0.00000 0.01643 0.01646 2.05536 D33 -0.00317 -0.00158 0.00000 -0.00315 -0.00320 -0.00636 D34 2.14458 0.00661 0.00000 0.01055 0.01052 2.15509 D35 -0.00506 -0.00042 0.00000 -0.00505 -0.00503 -0.01009 D36 -2.04712 -0.01121 0.00000 -0.02463 -0.02469 -2.07181 D37 -1.88754 -0.00097 0.00000 0.00581 0.00583 -1.88171 D38 -0.02248 -0.00644 0.00000 0.01320 0.01321 -0.00928 D39 2.34399 -0.00274 0.00000 0.01326 0.01320 2.35719 D40 0.96838 -0.00497 0.00000 -0.02909 -0.02912 0.93926 D41 -1.21311 0.00078 0.00000 -0.00163 -0.00145 -1.21455 D42 3.00253 -0.00117 0.00000 -0.01879 -0.01881 2.98372 D43 1.69376 0.00141 0.00000 0.00085 0.00083 1.69459 D44 -0.19588 0.00660 0.00000 -0.00158 -0.00170 -0.19758 D45 -2.53901 0.00001 0.00000 -0.00772 -0.00760 -2.54661 D46 1.68590 -0.02523 0.00000 -0.01119 -0.01094 1.67495 D47 0.00725 -0.01475 0.00000 0.00705 0.00719 0.01443 D48 -3.13054 0.00427 0.00000 0.01064 0.01106 -3.11948 D49 -1.76072 0.03596 0.00000 0.01994 0.01987 -1.74085 D50 -0.00406 0.01215 0.00000 -0.00355 -0.00368 -0.00774 D51 3.13179 -0.00589 0.00000 -0.00853 -0.00861 3.12318 D52 -0.02225 -0.00208 0.00000 -0.02032 -0.01942 -0.04167 D53 3.07739 0.01547 0.00000 -0.06276 -0.06022 3.01718 D54 -3.09432 -0.02178 0.00000 0.04823 0.04654 -3.04778 D55 0.00532 -0.00423 0.00000 0.00579 0.00574 0.01107 D56 1.79072 -0.02436 0.00000 0.04734 0.04857 1.83929 D57 -3.08308 -0.00342 0.00000 0.06122 0.06247 -3.02060 D58 0.05374 -0.02731 0.00000 0.05669 0.05758 0.11132 D59 -1.41736 -0.00901 0.00000 -0.02201 -0.02206 -1.43942 D60 -0.00798 0.01193 0.00000 -0.00813 -0.00815 -0.01613 D61 3.12884 -0.01196 0.00000 -0.01266 -0.01305 3.11579 D62 1.59374 -0.00446 0.00000 -0.00424 -0.00434 1.58940 D63 -0.00098 -0.00472 0.00000 -0.00161 -0.00149 -0.00248 D64 -3.13534 0.01798 0.00000 0.00470 0.00479 -3.13055 D65 -1.58755 0.01012 0.00000 -0.04629 -0.04674 -1.63429 D66 3.10092 0.00985 0.00000 -0.04365 -0.04389 3.05702 D67 -0.03344 0.03256 0.00000 -0.03734 -0.03761 -0.07105 Item Value Threshold Converged? Maximum Force 0.183467 0.000450 NO RMS Force 0.029591 0.000300 NO Maximum Displacement 0.114108 0.001800 NO RMS Displacement 0.032005 0.001200 NO Predicted change in Energy=-6.743364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310567 0.703038 0.131291 2 6 0 1.316557 -0.722424 0.137568 3 6 0 0.122986 -1.380179 0.080841 4 6 0 0.121461 1.365969 0.089268 5 1 0 2.267531 1.244052 0.109891 6 1 0 2.273638 -1.261845 0.122028 7 1 0 0.103967 -2.485962 0.062025 8 1 0 0.109565 2.469595 0.044790 9 6 0 -1.226030 -0.768059 0.190409 10 1 0 -1.804460 -1.139991 -0.729184 11 1 0 -1.743937 -1.155851 1.106539 12 6 0 -1.226380 0.751008 0.184740 13 1 0 -1.755462 1.137424 1.095812 14 1 0 -1.797875 1.125316 -0.739309 15 8 0 -2.125185 -0.157841 -2.254502 16 6 0 0.107648 -0.802566 -1.843296 17 1 0 1.005807 -1.418361 -1.783131 18 6 0 0.081517 0.574664 -1.878640 19 1 0 0.944231 1.238363 -1.815200 20 8 0 -1.892825 2.072383 -2.269661 21 8 0 -1.814365 -2.380644 -2.191773 22 6 0 -1.286535 -1.284651 -2.094252 23 6 0 -1.324280 0.998466 -2.135817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425488 0.000000 3 C 2.398476 1.363992 0.000000 4 C 1.362062 2.406651 2.746161 0.000000 5 H 1.099516 2.184524 3.389175 2.149629 0.000000 6 H 2.188232 1.098736 2.154299 3.396814 2.505934 7 H 3.410337 2.141530 1.106106 3.852066 4.312344 8 H 2.137898 3.413857 3.849966 1.104586 2.482541 9 C 2.932907 2.543546 1.485443 2.525874 4.032375 10 H 3.720291 3.265941 2.104490 3.264793 4.792580 11 H 3.706288 3.239350 2.141911 3.297594 4.779615 12 C 2.537963 2.939346 2.524587 1.484577 3.529321 13 H 3.243382 3.716796 3.301070 2.142010 4.143415 14 H 3.255560 3.725956 3.261880 2.104354 4.154848 15 O 4.270540 4.229225 3.464421 3.586457 5.181855 16 C 2.759140 2.322005 2.009024 2.904744 3.559310 17 H 2.873712 2.066393 2.062819 3.469933 3.501989 18 C 2.359421 2.696824 2.768158 2.121420 3.030016 19 H 2.051732 2.792242 3.335592 2.078517 2.336051 20 O 4.231004 4.889359 4.637730 3.181339 4.863842 21 O 4.966983 4.240071 3.149450 4.794547 5.924353 22 C 3.955867 3.474653 2.593628 3.711603 4.887124 23 C 3.488477 3.886356 3.558947 2.678849 4.243186 6 7 8 9 10 6 H 0.000000 7 H 2.491894 0.000000 8 H 4.314258 4.955589 0.000000 9 C 3.534994 2.176365 3.505342 0.000000 10 H 4.167768 2.465713 4.158321 1.148288 0.000000 11 H 4.137802 2.504985 4.207926 1.121564 1.836790 12 C 4.038024 3.501836 2.181256 1.519078 2.178374 13 H 4.789405 4.201799 2.521439 2.175068 2.918841 14 H 4.797672 4.159383 2.461752 2.185464 2.265339 15 O 5.120192 3.969328 4.145391 2.675525 1.842303 16 C 2.960566 2.542457 3.777818 2.432251 2.238583 17 H 2.293801 2.314669 4.388706 3.049402 3.014282 18 C 3.490105 3.624102 2.700210 2.791693 2.796104 19 H 3.430920 4.254481 2.381630 3.571866 3.793586 20 O 5.847792 5.495675 3.086102 3.816369 3.563738 21 O 4.828784 2.961536 5.677018 2.936215 1.917937 22 C 4.193716 2.833051 4.540810 2.343118 1.467168 23 C 4.811641 4.360234 2.995860 2.922600 2.604263 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.293329 1.122184 0.000000 14 H 2.934926 1.149165 1.835651 0.000000 15 O 3.526752 2.753863 3.610957 2.012320 0.000000 16 C 3.500672 2.882040 3.984106 2.926864 2.360149 17 H 3.997524 3.682572 4.737611 3.926893 3.407963 18 C 3.903621 2.449333 3.540983 2.265702 2.355285 19 H 4.636277 2.991459 3.971464 2.947790 3.400542 20 O 4.673585 2.866055 3.495629 1.802201 2.242347 21 O 3.519083 3.975020 4.815443 3.794955 2.245306 22 C 3.235872 3.056359 4.032722 2.811633 1.413759 23 C 3.915363 2.335767 3.263227 1.480073 1.411588 16 17 18 19 20 16 C 0.000000 17 H 1.090648 0.000000 18 C 1.377931 2.198995 0.000000 19 H 2.205913 2.657630 1.090320 0.000000 20 O 3.528316 4.563340 2.508801 2.991824 0.000000 21 O 2.511155 3.007715 3.525091 4.566056 4.454400 22 C 1.496373 2.317220 2.318427 3.379317 3.415850 23 C 2.319419 3.375611 1.490642 2.303582 1.222479 21 22 23 21 O 0.000000 22 C 1.220375 0.000000 23 C 3.414923 2.283807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322022 0.460426 -0.414076 2 6 0 2.136098 -0.952564 -0.383941 3 6 0 1.125987 -1.461644 0.378284 4 6 0 1.505099 1.257775 0.328948 5 1 0 3.089691 0.887134 -1.075545 6 1 0 2.760297 -1.596409 -1.018810 7 1 0 0.948645 -2.553232 0.399620 8 1 0 1.617574 2.355564 0.280772 9 6 0 0.283708 -0.707509 1.341814 10 1 0 -0.800837 -0.939819 1.044562 11 1 0 0.451258 -1.100528 2.378813 12 6 0 0.486978 0.797492 1.306463 13 1 0 0.748561 1.172949 2.331112 14 1 0 -0.493555 1.303816 0.985885 15 8 0 -1.909071 0.184712 0.095180 16 6 0 -0.074287 -0.743139 -1.063683 17 1 0 0.545782 -1.461499 -1.601257 18 6 0 0.071006 0.626597 -1.101231 19 1 0 0.841586 1.179345 -1.639257 20 8 0 -1.442867 2.367851 -0.116189 21 8 0 -1.941083 -2.057510 -0.018025 22 6 0 -1.336809 -1.040413 -0.317494 23 6 0 -1.080606 1.228355 -0.370689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2714462 1.0586745 0.7513898 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 487.2372998559 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) = 0.127422025761 A.U. after 15 cycles Convg = 0.5376D-08 -V/T = 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020872916 -0.017415294 0.041616525 2 6 0.021928496 0.022651451 0.045875716 3 6 -0.009282503 -0.019785861 0.029326995 4 6 -0.008082905 0.015568685 0.025478755 5 1 0.000665031 0.000142972 0.000799086 6 1 0.000793992 -0.000155042 0.001182229 7 1 0.000495417 -0.001354798 0.001395334 8 1 -0.000043664 0.000998050 -0.000093125 9 6 -0.001394078 0.009580037 0.051697793 10 1 -0.024520926 0.000740699 0.084889763 11 1 -0.000547995 0.000288163 0.000027421 12 6 -0.000266440 -0.005610875 0.049614590 13 1 -0.000286638 0.000178950 -0.000068978 14 1 -0.021700830 -0.003463596 0.082278966 15 8 -0.012722135 0.006555801 -0.046928508 16 6 0.004818624 -0.009521805 -0.055454879 17 1 0.001261875 -0.009928442 -0.036212831 18 6 0.002059223 0.009845163 -0.056223352 19 1 0.000346615 0.006511691 -0.034299902 20 8 -0.006373488 0.025819194 -0.037611270 21 8 -0.003386336 -0.022120748 -0.024446239 22 6 0.017862740 -0.009100578 -0.060580429 23 6 0.017503008 -0.000423817 -0.062263660 ------------------------------------------------------------------- Cartesian Forces: Max 0.084889763 RMS 0.027228926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.138416057 RMS 0.021825603 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.01266 0.00867 0.01400 0.01551 0.01773 Eigenvalues --- 0.02007 0.02068 0.02350 0.02544 0.02849 Eigenvalues --- 0.03075 0.03453 0.03749 0.04139 0.04376 Eigenvalues --- 0.04848 0.05631 0.05911 0.06051 0.06468 Eigenvalues --- 0.06549 0.08054 0.09674 0.10771 0.11061 Eigenvalues --- 0.11428 0.11670 0.11717 0.12935 0.13354 Eigenvalues --- 0.15028 0.15173 0.17576 0.19258 0.20070 Eigenvalues --- 0.21767 0.23190 0.24292 0.26483 0.27938 Eigenvalues --- 0.28718 0.30685 0.32735 0.34373 0.35260 Eigenvalues --- 0.35951 0.36507 0.36875 0.37473 0.40039 Eigenvalues --- 0.41379 0.42036 0.43177 0.45003 0.45502 Eigenvalues --- 0.52615 0.55417 0.57730 0.72404 0.74160 Eigenvalues --- 0.85506 1.22201 1.23431 Eigenvectors required to have negative eigenvalues: D10 D15 D58 D56 D6 1 -0.27310 0.26722 0.25003 0.22442 0.22140 D57 D14 D53 D19 D13 1 0.21659 0.21650 -0.21483 -0.20897 0.20656 RFO step: Lambda0=9.797447095D-03 Lambda=-1.35785180D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03040095 RMS(Int)= 0.00061183 Iteration 2 RMS(Cart)= 0.00056671 RMS(Int)= 0.00034684 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69378 0.01293 0.00000 -0.01916 -0.01916 2.67462 R2 2.57392 0.01327 0.00000 0.01644 0.01648 2.59040 R3 2.07778 0.00063 0.00000 -0.00040 -0.00040 2.07739 R4 3.87721 0.07325 0.00000 0.11929 0.11919 3.99640 R5 2.57757 0.01329 0.00000 0.01890 0.01891 2.59648 R6 2.07631 0.00075 0.00000 -0.00085 -0.00085 2.07546 R7 3.90492 0.07289 0.00000 0.11876 0.11872 4.02364 R8 2.09024 0.00132 0.00000 0.00299 0.00299 2.09322 R9 2.80708 0.00518 0.00000 0.00346 0.00346 2.81054 R10 2.08737 0.00100 0.00000 0.00219 0.00219 2.08956 R11 2.80544 0.00374 0.00000 0.00202 0.00201 2.80746 R12 2.16995 0.04429 0.00000 0.00607 0.00613 2.17608 R13 2.11945 0.00018 0.00000 -0.00338 -0.00338 2.11606 R14 2.87064 0.00311 0.00000 0.00016 0.00033 2.87097 R15 2.77255 0.13842 0.00000 0.16049 0.16048 2.93303 R16 2.12062 0.00014 0.00000 -0.00283 -0.00283 2.11779 R17 2.17161 0.04593 0.00000 0.00655 0.00673 2.17834 R18 2.79693 0.13603 0.00000 0.15958 0.15970 2.95663 R19 2.67162 0.02602 0.00000 -0.00141 -0.00162 2.67000 R20 2.66751 0.01795 0.00000 0.00058 0.00032 2.66783 R21 2.06103 0.00355 0.00000 -0.00128 -0.00128 2.05975 R22 2.60391 -0.00025 0.00000 0.02681 0.02692 2.63084 R23 2.82773 0.01364 0.00000 -0.00354 -0.00347 2.82426 R24 2.06041 0.00500 0.00000 -0.00194 -0.00194 2.05847 R25 2.81691 0.01146 0.00000 -0.00795 -0.00799 2.80891 R26 2.31015 0.02976 0.00000 0.00101 0.00101 2.31116 R27 2.30618 0.02328 0.00000 0.00066 0.00066 2.30684 A1 2.08347 0.00172 0.00000 -0.00907 -0.00953 2.07394 A2 2.08113 -0.00091 0.00000 0.01303 0.01311 2.09424 A3 2.11735 -0.00059 0.00000 -0.00516 -0.00508 2.11227 A4 2.06958 -0.00090 0.00000 -0.01249 -0.01302 2.05656 A5 2.08810 0.00032 0.00000 0.01471 0.01472 2.10282 A6 2.12340 0.00071 0.00000 -0.00420 -0.00415 2.11925 A7 2.09190 0.00242 0.00000 -0.01101 -0.01137 2.08053 A8 2.20546 -0.00387 0.00000 0.01336 0.01235 2.21781 A9 1.97969 0.00241 0.00000 -0.00895 -0.00932 1.97037 A10 2.09086 0.00208 0.00000 -0.01066 -0.01070 2.08016 A11 2.20063 -0.00334 0.00000 0.01447 0.01386 2.21450 A12 1.98962 0.00178 0.00000 -0.00621 -0.00624 1.98338 A13 1.83892 -0.00694 0.00000 -0.01854 -0.01845 1.82047 A14 1.91466 0.00007 0.00000 0.01075 0.01089 1.92555 A15 1.99545 0.00540 0.00000 -0.01072 -0.01128 1.98418 A16 1.88552 0.00910 0.00000 0.01048 0.01040 1.89592 A17 1.89737 -0.00683 0.00000 -0.00289 -0.00301 1.89436 A18 1.92698 -0.00075 0.00000 0.01059 0.01075 1.93773 A19 2.21332 0.01518 0.00000 -0.00358 -0.00332 2.21001 A20 1.99793 0.00277 0.00000 -0.01004 -0.01053 1.98740 A21 1.91519 0.00393 0.00000 0.01095 0.01114 1.92632 A22 1.83887 -0.01175 0.00000 -0.01882 -0.01875 1.82012 A23 1.91922 -0.00316 0.00000 0.00778 0.00787 1.92709 A24 1.90587 0.00153 0.00000 0.00193 0.00190 1.90776 A25 1.88200 0.00679 0.00000 0.00815 0.00806 1.89006 A26 2.17932 0.01997 0.00000 0.00305 0.00335 2.18267 A27 1.88261 0.00104 0.00000 0.00227 0.00211 1.88472 A28 2.19119 -0.02588 0.00000 -0.03324 -0.03382 2.15737 A29 2.20759 0.02169 0.00000 0.02898 0.02755 2.23514 A30 1.87552 0.00589 0.00000 -0.00508 -0.00542 1.87011 A31 2.20423 -0.02577 0.00000 -0.02740 -0.02775 2.17647 A32 1.88228 0.00522 0.00000 -0.00256 -0.00252 1.87977 A33 2.19344 0.02148 0.00000 0.02645 0.02587 2.21931 A34 1.38724 0.01914 0.00000 0.01597 0.01606 1.40330 A35 1.71237 -0.01335 0.00000 -0.01890 -0.01888 1.69349 A36 1.58101 0.01069 0.00000 0.00743 0.00761 1.58863 A37 1.89117 -0.00773 0.00000 0.00267 0.00297 1.89415 A38 2.03775 0.00495 0.00000 -0.00385 -0.00403 2.03372 A39 2.35422 0.00266 0.00000 0.00116 0.00103 2.35526 A40 1.53878 0.00659 0.00000 0.00405 0.00392 1.54270 A41 1.73488 -0.01819 0.00000 -0.02002 -0.02000 1.71488 A42 1.44970 0.02430 0.00000 0.01707 0.01722 1.46692 A43 1.89304 -0.00424 0.00000 0.00256 0.00269 1.89573 A44 2.03368 0.00244 0.00000 -0.00638 -0.00647 2.02720 A45 2.35640 0.00163 0.00000 0.00379 0.00375 2.36015 D1 0.01685 0.00204 0.00000 0.00752 0.00742 0.02427 D2 3.08988 0.00405 0.00000 -0.02476 -0.02498 3.06490 D3 -3.07197 -0.00255 0.00000 0.03319 0.03324 -3.03873 D4 0.00106 -0.00054 0.00000 0.00091 0.00085 0.00191 D5 -3.10052 -0.00079 0.00000 0.01883 0.01877 -3.08175 D6 0.11461 -0.01013 0.00000 0.06170 0.06151 0.17613 D7 -0.01283 0.00389 0.00000 -0.00682 -0.00677 -0.01960 D8 -3.08088 -0.00545 0.00000 0.03604 0.03598 -3.04491 D9 3.11816 -0.00233 0.00000 -0.00953 -0.00944 3.10872 D10 -0.15033 0.00778 0.00000 -0.07833 -0.07819 -0.22852 D11 0.04658 -0.00437 0.00000 0.02267 0.02251 0.06909 D12 3.06127 0.00574 0.00000 -0.04613 -0.04624 3.01503 D13 2.22614 -0.01860 0.00000 0.05311 0.05331 2.27945 D14 -2.03136 -0.01166 0.00000 0.06062 0.06070 -1.97066 D15 0.14400 -0.00857 0.00000 0.07524 0.07518 0.21919 D16 -1.03536 -0.00902 0.00000 -0.01216 -0.01204 -1.04740 D17 0.99033 -0.00207 0.00000 -0.00465 -0.00465 0.98567 D18 -3.11749 0.00102 0.00000 0.00997 0.00983 -3.10767 D19 -0.11056 0.00816 0.00000 -0.05958 -0.05946 -0.17002 D20 2.05677 0.00914 0.00000 -0.04802 -0.04805 2.00872 D21 -2.20460 0.01269 0.00000 -0.04328 -0.04344 -2.24804 D22 3.10089 -0.00075 0.00000 -0.01864 -0.01851 3.08238 D23 -1.01497 0.00024 0.00000 -0.00709 -0.00710 -1.02207 D24 1.00684 0.00379 0.00000 -0.00235 -0.00248 1.00435 D25 -0.70370 -0.00702 0.00000 0.01971 0.01970 -0.68401 D26 -2.74926 -0.00791 0.00000 0.01171 0.01167 -2.73759 D27 1.44249 -0.00837 0.00000 -0.00540 -0.00562 1.43688 D28 -0.01372 0.00083 0.00000 -0.00619 -0.00613 -0.01985 D29 -2.17890 -0.00394 0.00000 -0.01943 -0.01927 -2.19817 D30 2.04256 -0.01125 0.00000 -0.03507 -0.03499 2.00758 D31 -2.06265 0.01091 0.00000 0.02572 0.02565 -2.03700 D32 2.05536 0.00614 0.00000 0.01248 0.01250 2.06786 D33 -0.00636 -0.00117 0.00000 -0.00317 -0.00321 -0.00958 D34 2.15509 0.00441 0.00000 0.00850 0.00841 2.16351 D35 -0.01009 -0.00036 0.00000 -0.00474 -0.00473 -0.01482 D36 -2.07181 -0.00767 0.00000 -0.02038 -0.02045 -2.09226 D37 -1.88171 -0.00089 0.00000 0.00228 0.00228 -1.87944 D38 -0.00928 -0.00503 0.00000 0.00931 0.00937 0.00009 D39 2.35719 -0.00216 0.00000 0.00905 0.00904 2.36623 D40 0.93926 -0.00304 0.00000 -0.02737 -0.02748 0.91178 D41 -1.21455 -0.00018 0.00000 -0.00517 -0.00501 -1.21956 D42 2.98372 -0.00120 0.00000 -0.02034 -0.02036 2.96336 D43 1.69459 0.00128 0.00000 0.00229 0.00223 1.69682 D44 -0.19758 0.00489 0.00000 -0.00055 -0.00069 -0.19827 D45 -2.54661 0.00037 0.00000 -0.00646 -0.00642 -2.55303 D46 1.67495 -0.01786 0.00000 -0.00907 -0.00888 1.66607 D47 0.01443 -0.01090 0.00000 0.00642 0.00653 0.02097 D48 -3.11948 0.00321 0.00000 0.00862 0.00894 -3.11054 D49 -1.74085 0.02605 0.00000 0.01712 0.01704 -1.72381 D50 -0.00774 0.00897 0.00000 -0.00259 -0.00269 -0.01043 D51 3.12318 -0.00434 0.00000 -0.00481 -0.00488 3.11830 D52 -0.04167 -0.00105 0.00000 -0.01851 -0.01780 -0.05948 D53 3.01718 0.01210 0.00000 -0.06173 -0.05962 2.95755 D54 -3.04778 -0.01620 0.00000 0.04942 0.04796 -2.99983 D55 0.01107 -0.00305 0.00000 0.00621 0.00614 0.01720 D56 1.83929 -0.01713 0.00000 0.05582 0.05673 1.89602 D57 -3.02060 -0.00181 0.00000 0.06703 0.06797 -2.95263 D58 0.11132 -0.01960 0.00000 0.06423 0.06489 0.17621 D59 -1.43942 -0.00657 0.00000 -0.01918 -0.01921 -1.45863 D60 -0.01613 0.00875 0.00000 -0.00796 -0.00796 -0.02409 D61 3.11579 -0.00904 0.00000 -0.01076 -0.01104 3.10475 D62 1.58940 -0.00333 0.00000 -0.00446 -0.00452 1.58488 D63 -0.00248 -0.00350 0.00000 -0.00247 -0.00236 -0.00484 D64 -3.13055 0.01334 0.00000 0.00043 0.00052 -3.13004 D65 -1.63429 0.00689 0.00000 -0.05055 -0.05093 -1.68522 D66 3.05702 0.00672 0.00000 -0.04857 -0.04878 3.00824 D67 -0.07105 0.02356 0.00000 -0.04567 -0.04590 -0.11696 Item Value Threshold Converged? Maximum Force 0.138416 0.000450 NO RMS Force 0.021826 0.000300 NO Maximum Displacement 0.105360 0.001800 NO RMS Displacement 0.030563 0.001200 NO Predicted change in Energy=-4.819744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317210 0.696545 0.155339 2 6 0 1.324064 -0.718755 0.164707 3 6 0 0.115695 -1.366717 0.076055 4 6 0 0.114761 1.351261 0.088226 5 1 0 2.266320 1.250476 0.126635 6 1 0 2.272951 -1.271445 0.145281 7 1 0 0.096771 -2.473928 0.049652 8 1 0 0.104731 2.455028 0.022863 9 6 0 -1.236333 -0.768635 0.238219 10 1 0 -1.823717 -1.139963 -0.679997 11 1 0 -1.728868 -1.165354 1.162294 12 6 0 -1.236638 0.750593 0.229814 13 1 0 -1.745396 1.146472 1.146537 14 1 0 -1.813277 1.126490 -0.694831 15 8 0 -2.118889 -0.157706 -2.299295 16 6 0 0.105887 -0.808485 -1.853519 17 1 0 1.024937 -1.394092 -1.832295 18 6 0 0.079479 0.582740 -1.897744 19 1 0 0.961343 1.221186 -1.862211 20 8 0 -1.894184 2.069328 -2.323129 21 8 0 -1.814552 -2.378239 -2.239902 22 6 0 -1.283946 -1.284572 -2.128003 23 6 0 -1.320208 0.999676 -2.174262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415348 0.000000 3 C 2.388928 1.373998 0.000000 4 C 1.370781 2.398589 2.718006 0.000000 5 H 1.099305 2.183384 3.387838 2.154260 0.000000 6 H 2.187813 1.098285 2.160468 3.397002 2.521998 7 H 3.398903 2.144788 1.107686 3.825426 4.310922 8 H 2.140074 3.402909 3.822131 1.105746 2.476728 9 C 2.945201 2.561937 1.487272 2.518316 4.044482 10 H 3.733092 3.286254 2.093884 3.248702 4.805544 11 H 3.709342 3.242687 2.150087 3.299385 4.782295 12 C 2.555506 2.953035 2.517032 1.485641 3.539950 13 H 3.250303 3.723526 3.305407 2.149918 4.140638 14 H 3.272246 3.739872 3.245193 2.093091 4.163326 15 O 4.308335 4.270832 3.478126 3.600893 5.205590 16 C 2.787101 2.359077 2.008724 2.904300 3.581592 17 H 2.899461 2.129219 2.114064 3.471856 3.517410 18 C 2.400016 2.737989 2.774450 2.129776 3.053891 19 H 2.114804 2.829017 3.342041 2.130218 2.378935 20 O 4.282568 4.931516 4.647806 3.219645 4.897107 21 O 4.999941 4.287999 3.180044 4.801208 5.951603 22 C 3.988044 3.518293 2.612205 3.716944 4.910626 23 C 3.531983 3.926315 3.567290 2.702148 4.268514 6 7 8 9 10 6 H 0.000000 7 H 2.488145 0.000000 8 H 4.313092 4.929035 0.000000 9 C 3.546340 2.172728 3.498118 0.000000 10 H 4.181036 2.449515 4.139671 1.151531 0.000000 11 H 4.130390 2.506650 4.215157 1.119773 1.844905 12 C 4.051295 3.493990 2.178807 1.519251 2.178673 13 H 4.795409 4.207616 2.529413 2.179867 2.927481 14 H 4.811770 4.143132 2.441075 2.189736 2.266525 15 O 5.148264 3.973863 4.142858 2.755198 1.916789 16 C 2.984242 2.529000 3.764482 2.485660 2.282630 17 H 2.341663 2.359928 4.370825 3.129147 3.083375 18 C 3.524666 3.624343 2.682318 2.849546 2.841262 19 H 3.458836 4.249302 2.410323 3.633315 3.837866 20 O 5.883776 5.498651 3.106139 3.879086 3.606161 21 O 4.860223 2.984018 5.671350 3.011020 1.991661 22 C 4.221317 2.839565 4.532025 2.422285 1.552091 23 C 4.842423 4.361140 2.995973 2.992327 2.657894 11 12 13 14 15 11 H 0.000000 12 C 2.186929 0.000000 13 H 2.311938 1.120686 0.000000 14 H 2.951031 1.152726 1.842727 0.000000 15 O 3.626302 2.828385 3.703260 2.077706 0.000000 16 C 3.548070 2.928032 4.031059 2.961397 2.360478 17 H 4.074717 3.737203 4.796108 3.962652 3.410335 18 C 3.961032 2.507357 3.593829 2.307637 2.354215 19 H 4.698983 3.070692 4.047788 3.011688 3.402972 20 O 4.758011 2.947702 3.593381 1.883307 2.238468 21 O 3.612944 4.027786 4.888388 3.830192 2.242079 22 C 3.322382 3.115033 4.104330 2.854364 1.412904 23 C 3.998369 2.418389 3.351125 1.564581 1.411756 16 17 18 19 20 16 C 0.000000 17 H 1.089972 0.000000 18 C 1.392178 2.192268 0.000000 19 H 2.202600 2.616222 1.089293 0.000000 20 O 3.535905 4.556036 2.507238 3.014271 0.000000 21 O 2.510279 3.032719 3.531546 4.561151 4.449058 22 C 1.494536 2.330318 2.323532 3.375025 3.414544 23 C 2.325095 3.368497 1.486413 2.313422 1.223015 21 22 23 21 O 0.000000 22 C 1.220725 0.000000 23 C 3.414526 2.285003 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330305 0.491017 -0.448644 2 6 0 2.172339 -0.915164 -0.418419 3 6 0 1.158239 -1.430361 0.352322 4 6 0 1.490918 1.266845 0.308033 5 1 0 3.065546 0.946931 -1.126902 6 1 0 2.781342 -1.558305 -1.067814 7 1 0 0.994177 -2.525721 0.367809 8 1 0 1.571356 2.367867 0.245149 9 6 0 0.359007 -0.711022 1.379823 10 1 0 -0.733932 -0.958694 1.114931 11 1 0 0.580724 -1.117057 2.399562 12 6 0 0.534807 0.797593 1.343786 13 1 0 0.834577 1.180440 2.353491 14 1 0 -0.465318 1.290980 1.052070 15 8 0 -1.928272 0.154750 0.111001 16 6 0 -0.090166 -0.745820 -1.064668 17 1 0 0.520814 -1.421349 -1.663335 18 6 0 0.027107 0.640775 -1.106620 19 1 0 0.767226 1.183065 -1.693736 20 8 0 -1.515056 2.344260 -0.103567 21 8 0 -1.932860 -2.084122 -0.008766 22 6 0 -1.341310 -1.059617 -0.309812 23 6 0 -1.125746 1.214544 -0.364230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630457 1.0305927 0.7426332 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 484.8653624710 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) = 0.782167890608E-01 A.U. after 15 cycles Convg = 0.3455D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013973859 -0.013664229 0.034925443 2 6 0.013529736 0.018555896 0.037600428 3 6 -0.006664873 -0.019408091 0.020748364 4 6 -0.005669330 0.014396201 0.017272554 5 1 0.000525475 0.000008202 0.000990651 6 1 0.000640834 -0.000035756 0.001338886 7 1 0.000853223 -0.000635784 0.000688533 8 1 0.000146498 0.000499247 -0.000284526 9 6 0.000348787 0.007958133 0.030553339 10 1 -0.020156084 0.001469356 0.068220500 11 1 -0.000253587 0.000449606 0.000092033 12 6 0.001004667 -0.004140189 0.030180392 13 1 0.000044172 0.000199980 -0.000059859 14 1 -0.017701600 -0.003709148 0.066329189 15 8 -0.007594117 0.003749829 -0.033135913 16 6 0.003098206 -0.002400093 -0.038442610 17 1 -0.000326237 -0.010628623 -0.031511860 18 6 0.001636024 0.003862643 -0.037846844 19 1 -0.000870717 0.007247861 -0.030164200 20 8 -0.003336172 0.016194413 -0.026288178 21 8 -0.001888789 -0.014377909 -0.017067039 22 6 0.014831105 -0.007387648 -0.046431688 23 6 0.013828921 0.001796102 -0.047707596 ------------------------------------------------------------------- Cartesian Forces: Max 0.068220500 RMS 0.020572311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101963750 RMS 0.015728467 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00763 0.00865 0.01399 0.01551 0.01771 Eigenvalues --- 0.02002 0.02065 0.02348 0.02540 0.02855 Eigenvalues --- 0.03074 0.03451 0.03754 0.04119 0.04380 Eigenvalues --- 0.04806 0.05539 0.05908 0.06035 0.06463 Eigenvalues --- 0.06535 0.08041 0.09608 0.10678 0.11014 Eigenvalues --- 0.11345 0.11630 0.11661 0.12922 0.13336 Eigenvalues --- 0.14950 0.15112 0.17489 0.19194 0.19625 Eigenvalues --- 0.21493 0.23147 0.24197 0.26447 0.27883 Eigenvalues --- 0.28451 0.30653 0.32728 0.34341 0.35255 Eigenvalues --- 0.35945 0.36462 0.36863 0.37438 0.39992 Eigenvalues --- 0.41171 0.41644 0.43131 0.44948 0.45434 Eigenvalues --- 0.52530 0.54845 0.57619 0.72120 0.73884 Eigenvalues --- 0.85408 1.22059 1.23217 Eigenvectors required to have negative eigenvalues: D10 D15 D58 D56 D6 1 0.27543 -0.26917 -0.25071 -0.23089 -0.22234 D57 D14 D19 D13 D67 1 -0.22114 -0.21634 0.21109 -0.20969 0.19957 RFO step: Lambda0=3.440713513D-03 Lambda=-9.24917712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02869963 RMS(Int)= 0.00038667 Iteration 2 RMS(Cart)= 0.00035385 RMS(Int)= 0.00021019 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67462 0.00940 0.00000 -0.01476 -0.01473 2.65989 R2 2.59040 0.00855 0.00000 0.01376 0.01379 2.60419 R3 2.07739 0.00043 0.00000 -0.00012 -0.00012 2.07727 R4 3.99640 0.05597 0.00000 0.12484 0.12483 4.12123 R5 2.59648 0.00874 0.00000 0.01632 0.01633 2.61281 R6 2.07546 0.00055 0.00000 -0.00020 -0.00020 2.07526 R7 4.02364 0.05630 0.00000 0.12649 0.12649 4.15013 R8 2.09322 0.00060 0.00000 0.00085 0.00085 2.09407 R9 2.81054 0.00336 0.00000 0.00375 0.00374 2.81427 R10 2.08956 0.00051 0.00000 0.00072 0.00072 2.09028 R11 2.80746 0.00224 0.00000 0.00168 0.00167 2.80913 R12 2.17608 0.02721 0.00000 -0.00315 -0.00314 2.17294 R13 2.11606 0.00003 0.00000 -0.00214 -0.00214 2.11392 R14 2.87097 0.00263 0.00000 0.00065 0.00065 2.87162 R15 2.93303 0.10196 0.00000 0.16460 0.16458 3.09761 R16 2.11779 0.00000 0.00000 -0.00179 -0.00179 2.11600 R17 2.17834 0.02824 0.00000 -0.00314 -0.00311 2.17522 R18 2.95663 0.10022 0.00000 0.16283 0.16286 3.11950 R19 2.67000 0.01672 0.00000 -0.00281 -0.00288 2.66712 R20 2.66783 0.01204 0.00000 0.00075 0.00062 2.66845 R21 2.05975 0.00293 0.00000 -0.00116 -0.00116 2.05859 R22 2.63084 -0.00028 0.00000 0.02177 0.02186 2.65270 R23 2.82426 0.00845 0.00000 -0.00338 -0.00333 2.82093 R24 2.05847 0.00379 0.00000 -0.00191 -0.00191 2.05656 R25 2.80891 0.00734 0.00000 -0.00628 -0.00628 2.80263 R26 2.31116 0.01893 0.00000 -0.00057 -0.00057 2.31059 R27 2.30684 0.01527 0.00000 -0.00010 -0.00010 2.30674 A1 2.07394 0.00208 0.00000 -0.00455 -0.00494 2.06899 A2 2.09424 -0.00115 0.00000 0.00822 0.00832 2.10257 A3 2.11227 -0.00068 0.00000 -0.00501 -0.00489 2.10738 A4 2.05656 0.00105 0.00000 -0.00462 -0.00507 2.05150 A5 2.10282 -0.00069 0.00000 0.00824 0.00832 2.11114 A6 2.11925 -0.00020 0.00000 -0.00578 -0.00568 2.11356 A7 2.08053 0.00261 0.00000 -0.00617 -0.00648 2.07406 A8 2.21781 -0.00500 0.00000 -0.00269 -0.00356 2.21425 A9 1.97037 0.00335 0.00000 -0.00050 -0.00085 1.96952 A10 2.08016 0.00226 0.00000 -0.00529 -0.00532 2.07484 A11 2.21450 -0.00411 0.00000 0.00152 0.00090 2.21540 A12 1.98338 0.00237 0.00000 0.00000 -0.00005 1.98333 A13 1.82047 -0.00461 0.00000 -0.01152 -0.01143 1.80904 A14 1.92555 -0.00068 0.00000 0.00520 0.00535 1.93090 A15 1.98418 0.00482 0.00000 -0.00448 -0.00488 1.97930 A16 1.89592 0.00610 0.00000 0.00606 0.00602 1.90194 A17 1.89436 -0.00472 0.00000 -0.00248 -0.00247 1.89189 A18 1.93773 -0.00100 0.00000 0.00646 0.00653 1.94426 A19 2.21001 0.00936 0.00000 -0.01175 -0.01174 2.19827 A20 1.98740 0.00293 0.00000 -0.00495 -0.00531 1.98209 A21 1.92632 0.00199 0.00000 0.00588 0.00597 1.93229 A22 1.82012 -0.00783 0.00000 -0.01230 -0.01215 1.80797 A23 1.92709 -0.00247 0.00000 0.00544 0.00553 1.93262 A24 1.90776 0.00090 0.00000 0.00136 0.00133 1.90910 A25 1.89006 0.00444 0.00000 0.00402 0.00399 1.89404 A26 2.18267 0.01313 0.00000 -0.00409 -0.00411 2.17857 A27 1.88472 0.00078 0.00000 0.00202 0.00193 1.88665 A28 2.15737 -0.01529 0.00000 -0.02005 -0.02064 2.13673 A29 2.23514 0.01281 0.00000 0.01133 0.01032 2.24546 A30 1.87011 0.00427 0.00000 -0.00372 -0.00394 1.86616 A31 2.17647 -0.01560 0.00000 -0.01635 -0.01670 2.15977 A32 1.87977 0.00321 0.00000 -0.00280 -0.00274 1.87702 A33 2.21931 0.01334 0.00000 0.01416 0.01369 2.23300 A34 1.40330 0.01332 0.00000 0.01245 0.01254 1.41583 A35 1.69349 -0.00921 0.00000 -0.01541 -0.01546 1.67803 A36 1.58863 0.00749 0.00000 0.00576 0.00585 1.59448 A37 1.89415 -0.00521 0.00000 0.00229 0.00248 1.89662 A38 2.03372 0.00309 0.00000 -0.00315 -0.00325 2.03048 A39 2.35526 0.00200 0.00000 0.00085 0.00076 2.35601 A40 1.54270 0.00459 0.00000 0.00295 0.00294 1.54564 A41 1.71488 -0.01287 0.00000 -0.01733 -0.01733 1.69755 A42 1.46692 0.01727 0.00000 0.01374 0.01381 1.48072 A43 1.89573 -0.00287 0.00000 0.00205 0.00210 1.89784 A44 2.02720 0.00153 0.00000 -0.00550 -0.00553 2.02168 A45 2.36015 0.00120 0.00000 0.00345 0.00342 2.36357 D1 0.02427 0.00138 0.00000 0.00610 0.00614 0.03040 D2 3.06490 0.00323 0.00000 -0.01814 -0.01824 3.04667 D3 -3.03873 -0.00212 0.00000 0.02555 0.02568 -3.01305 D4 0.00191 -0.00027 0.00000 0.00132 0.00131 0.00321 D5 -3.08175 -0.00075 0.00000 0.01402 0.01404 -3.06772 D6 0.17613 -0.00681 0.00000 0.05644 0.05639 0.23251 D7 -0.01960 0.00276 0.00000 -0.00502 -0.00494 -0.02454 D8 -3.04491 -0.00330 0.00000 0.03739 0.03741 -3.00750 D9 3.10872 -0.00132 0.00000 -0.00610 -0.00617 3.10256 D10 -0.22852 0.00552 0.00000 -0.06887 -0.06877 -0.29729 D11 0.06909 -0.00316 0.00000 0.01752 0.01739 0.08648 D12 3.01503 0.00368 0.00000 -0.04525 -0.04522 2.96981 D13 2.27945 -0.01214 0.00000 0.05305 0.05300 2.33245 D14 -1.97066 -0.00785 0.00000 0.05632 0.05630 -1.91435 D15 0.21919 -0.00603 0.00000 0.06567 0.06557 0.28476 D16 -1.04740 -0.00567 0.00000 -0.00692 -0.00697 -1.05437 D17 0.98567 -0.00137 0.00000 -0.00365 -0.00366 0.98201 D18 -3.10767 0.00045 0.00000 0.00570 0.00561 -3.10206 D19 -0.17002 0.00544 0.00000 -0.05487 -0.05484 -0.22486 D20 2.00872 0.00596 0.00000 -0.04670 -0.04676 1.96196 D21 -2.24804 0.00784 0.00000 -0.04591 -0.04592 -2.29397 D22 3.08238 -0.00036 0.00000 -0.01415 -0.01407 3.06831 D23 -1.02207 0.00016 0.00000 -0.00597 -0.00599 -1.02806 D24 1.00435 0.00204 0.00000 -0.00518 -0.00515 0.99920 D25 -0.68401 -0.00611 0.00000 0.01323 0.01335 -0.67066 D26 -2.73759 -0.00579 0.00000 0.01034 0.01031 -2.72729 D27 1.43688 -0.00539 0.00000 0.00041 0.00028 1.43715 D28 -0.01985 0.00058 0.00000 -0.00430 -0.00436 -0.02421 D29 -2.19817 -0.00233 0.00000 -0.01271 -0.01268 -2.21085 D30 2.00758 -0.00684 0.00000 -0.02180 -0.02181 1.98577 D31 -2.03700 0.00653 0.00000 0.01415 0.01408 -2.02292 D32 2.06786 0.00362 0.00000 0.00575 0.00576 2.07362 D33 -0.00958 -0.00089 0.00000 -0.00334 -0.00337 -0.01295 D34 2.16351 0.00262 0.00000 0.00439 0.00428 2.16779 D35 -0.01482 -0.00030 0.00000 -0.00402 -0.00403 -0.01886 D36 -2.09226 -0.00481 0.00000 -0.01311 -0.01317 -2.10542 D37 -1.87944 -0.00083 0.00000 -0.00115 -0.00111 -1.88055 D38 0.00009 -0.00386 0.00000 0.00425 0.00434 0.00442 D39 2.36623 -0.00176 0.00000 0.00390 0.00392 2.37015 D40 0.91178 -0.00155 0.00000 -0.02190 -0.02206 0.88972 D41 -1.21956 -0.00098 0.00000 -0.00971 -0.00962 -1.22918 D42 2.96336 -0.00118 0.00000 -0.01952 -0.01954 2.94382 D43 1.69682 0.00121 0.00000 0.00475 0.00467 1.70148 D44 -0.19827 0.00370 0.00000 0.00259 0.00246 -0.19582 D45 -2.55303 0.00072 0.00000 -0.00233 -0.00233 -2.55537 D46 1.66607 -0.01238 0.00000 -0.00757 -0.00752 1.65855 D47 0.02097 -0.00764 0.00000 0.00514 0.00520 0.02616 D48 -3.11054 0.00231 0.00000 0.00597 0.00609 -3.10445 D49 -1.72381 0.01835 0.00000 0.01510 0.01505 -1.70876 D50 -0.01043 0.00625 0.00000 -0.00215 -0.00221 -0.01264 D51 3.11830 -0.00311 0.00000 -0.00224 -0.00228 3.11602 D52 -0.05948 -0.00046 0.00000 -0.01438 -0.01414 -0.07362 D53 2.95755 0.00849 0.00000 -0.05347 -0.05253 2.90503 D54 -2.99983 -0.01106 0.00000 0.04379 0.04305 -2.95678 D55 0.01720 -0.00210 0.00000 0.00470 0.00466 0.02186 D56 1.89602 -0.01147 0.00000 0.05193 0.05224 1.94825 D57 -2.95263 -0.00076 0.00000 0.06032 0.06066 -2.89197 D58 0.17621 -0.01334 0.00000 0.05924 0.05949 0.23570 D59 -1.45863 -0.00461 0.00000 -0.01457 -0.01459 -1.47321 D60 -0.02409 0.00610 0.00000 -0.00617 -0.00616 -0.03025 D61 3.10475 -0.00648 0.00000 -0.00725 -0.00733 3.09742 D62 1.58488 -0.00235 0.00000 -0.00419 -0.00416 1.58071 D63 -0.00484 -0.00243 0.00000 -0.00176 -0.00169 -0.00653 D64 -3.13004 0.00951 0.00000 -0.00155 -0.00150 -3.13154 D65 -1.68522 0.00419 0.00000 -0.04738 -0.04755 -1.73277 D66 3.00824 0.00411 0.00000 -0.04495 -0.04507 2.96317 D67 -0.11696 0.01604 0.00000 -0.04474 -0.04488 -0.16184 Item Value Threshold Converged? Maximum Force 0.101964 0.000450 NO RMS Force 0.015728 0.000300 NO Maximum Displacement 0.096335 0.001800 NO RMS Displacement 0.028728 0.001200 NO Predicted change in Energy=-3.556626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318822 0.691454 0.178443 2 6 0 1.324946 -0.716036 0.190565 3 6 0 0.108169 -1.361721 0.071276 4 6 0 0.108504 1.343929 0.086208 5 1 0 2.263506 1.252713 0.148476 6 1 0 2.268860 -1.277043 0.173439 7 1 0 0.091638 -2.469308 0.040545 8 1 0 0.101105 2.447035 0.004848 9 6 0 -1.242090 -0.768853 0.279057 10 1 0 -1.843208 -1.137989 -0.629019 11 1 0 -1.709654 -1.170708 1.212464 12 6 0 -1.242246 0.750708 0.268749 13 1 0 -1.730014 1.153300 1.192768 14 1 0 -1.828754 1.126466 -0.647654 15 8 0 -2.111653 -0.158666 -2.341800 16 6 0 0.105824 -0.812206 -1.867645 17 1 0 1.035602 -1.379643 -1.882835 18 6 0 0.079072 0.590348 -1.919014 19 1 0 0.971766 1.212752 -1.910565 20 8 0 -1.895226 2.065304 -2.371341 21 8 0 -1.811458 -2.376149 -2.283613 22 6 0 -1.279561 -1.284286 -2.161278 23 6 0 -1.315810 1.000504 -2.211639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407556 0.000000 3 C 2.385937 1.382637 0.000000 4 C 1.378079 2.394593 2.705691 0.000000 5 H 1.099244 2.181431 3.389204 2.157830 0.000000 6 H 2.185767 1.098179 2.164762 3.397682 2.529885 7 H 3.393437 2.148841 1.108137 3.813547 4.310696 8 H 2.143603 3.396659 3.809341 1.106127 2.474471 9 C 2.949727 2.569104 1.489250 2.514983 4.048825 10 H 3.741295 3.299539 2.085267 3.237382 4.815086 11 H 3.702501 3.234161 2.154826 3.301143 4.773996 12 C 2.563344 2.957689 2.514949 1.486525 3.543553 13 H 3.246161 3.719087 3.310890 2.154290 4.128999 14 H 3.283125 3.747432 3.234131 2.082981 4.170893 15 O 4.340794 4.305084 3.492547 3.616920 5.228334 16 C 2.814042 2.394104 2.015288 2.909719 3.603363 17 H 2.935733 2.196152 2.163100 3.486328 3.544471 18 C 2.438551 2.776538 2.787951 2.142351 3.079772 19 H 2.180861 2.873970 3.361755 2.179341 2.431015 20 O 4.326543 4.966762 4.660951 3.251901 4.929993 21 O 5.026983 4.326032 3.203050 4.810538 5.974029 22 C 4.016147 3.554930 2.629845 3.726316 4.932002 23 C 3.570615 3.961146 3.580435 2.725199 4.294793 6 7 8 9 10 6 H 0.000000 7 H 2.485851 0.000000 8 H 4.312347 4.916481 0.000000 9 C 3.549111 2.174228 3.495897 0.000000 10 H 4.191942 2.442202 4.127291 1.149872 0.000000 11 H 4.113326 2.510857 4.221996 1.118638 1.846609 12 C 4.055702 3.492824 2.179853 1.519595 2.175849 13 H 4.789217 4.215367 2.537302 2.183485 2.929459 14 H 4.820943 4.134139 2.427759 2.189795 2.264578 15 O 5.173596 3.983607 4.146412 2.827961 1.991170 16 C 3.010120 2.527326 3.758842 2.535169 2.332178 17 H 2.399942 2.403711 4.368077 3.199176 3.149285 18 C 3.558185 3.633390 2.673764 2.902484 2.889013 19 H 3.496370 4.258992 2.439325 3.690848 3.884896 20 O 5.914965 5.507043 3.126872 3.934926 3.646846 21 O 4.888163 3.005355 5.670807 3.078126 2.066816 22 C 4.247617 2.851752 4.530021 2.494456 1.639182 23 C 4.870901 4.369534 3.002151 3.056080 2.712192 11 12 13 14 15 11 H 0.000000 12 C 2.191097 0.000000 13 H 2.324181 1.119737 0.000000 14 H 2.958248 1.151078 1.843264 0.000000 15 O 3.717341 2.897896 3.789469 2.145164 0.000000 16 C 3.593265 2.970550 4.074266 2.998235 2.359903 17 H 4.142579 3.788971 4.850131 4.001348 3.406853 18 C 4.013354 2.560841 3.643199 2.354481 2.353518 19 H 4.756490 3.140819 4.115073 3.073321 3.402091 20 O 4.832171 3.020700 3.682652 1.963908 2.234671 21 O 3.699460 4.076247 4.954682 3.865873 2.238467 22 C 3.402942 3.169799 4.170655 2.899033 1.411377 23 C 4.073543 2.494020 3.432914 1.650766 1.412084 16 17 18 19 20 16 C 0.000000 17 H 1.089359 0.000000 18 C 1.403749 2.190233 0.000000 19 H 2.202760 2.593329 1.088283 0.000000 20 O 3.540900 4.549291 2.505584 3.026351 0.000000 21 O 2.508967 3.042925 3.536543 4.556941 4.443109 22 C 1.492773 2.333795 2.327837 3.371428 3.412173 23 C 2.329225 3.361896 1.483089 2.317045 1.222714 21 22 23 21 O 0.000000 22 C 1.220674 0.000000 23 C 3.413595 2.285632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336085 0.512075 -0.481523 2 6 0 2.197131 -0.888250 -0.449991 3 6 0 1.180983 -1.412550 0.327337 4 6 0 1.483309 1.275873 0.285606 5 1 0 3.046118 0.986288 -1.173845 6 1 0 2.794571 -1.530274 -1.110951 7 1 0 1.028448 -2.510083 0.338270 8 1 0 1.540335 2.378029 0.211320 9 6 0 0.431364 -0.713825 1.407948 10 1 0 -0.667271 -0.970349 1.185680 11 1 0 0.706132 -1.128475 2.409906 12 6 0 0.587898 0.797244 1.371382 13 1 0 0.928517 1.184610 2.365231 14 1 0 -0.425862 1.280325 1.118587 15 8 0 -1.944737 0.132965 0.129491 16 6 0 -0.111434 -0.746607 -1.068214 17 1 0 0.476628 -1.393863 -1.717788 18 6 0 -0.014978 0.653097 -1.113305 19 1 0 0.691502 1.190426 -1.743006 20 8 0 -1.571956 2.325786 -0.085744 21 8 0 -1.930253 -2.101941 0.004112 22 6 0 -1.349907 -1.072336 -0.301103 23 6 0 -1.164375 1.205095 -0.355850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550223 1.0066627 0.7343717 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 482.7274016599 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) = 0.416579918103E-01 A.U. after 15 cycles Convg = 0.2994D-08 -V/T = 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008266073 -0.009898553 0.028572074 2 6 0.007064137 0.013903300 0.029766158 3 6 -0.003649640 -0.016362412 0.014858866 4 6 -0.002952989 0.011877106 0.011179460 5 1 0.000432358 -0.000113786 0.001127548 6 1 0.000537359 0.000077016 0.001416443 7 1 0.000872259 -0.000095756 -0.000097154 8 1 0.000190095 0.000108430 -0.000528528 9 6 0.002153675 0.006422026 0.016517022 10 1 -0.017253394 0.001630611 0.053312091 11 1 -0.000042486 0.000568104 0.000277546 12 6 0.002584760 -0.003137099 0.017513636 13 1 0.000279812 0.000133352 0.000124386 14 1 -0.015265756 -0.003291157 0.051849008 15 8 -0.004620446 0.002136536 -0.022781434 16 6 0.001942405 0.003301021 -0.025396098 17 1 -0.001185411 -0.010592850 -0.026529850 18 6 0.001279505 -0.001390179 -0.023271997 19 1 -0.001506243 0.007472739 -0.025837535 20 8 -0.001809866 0.010604297 -0.017649929 21 8 -0.001157469 -0.009719629 -0.011468276 22 6 0.012636618 -0.005855242 -0.035988940 23 6 0.011204645 0.002222124 -0.036964497 ------------------------------------------------------------------- Cartesian Forces: Max 0.053312091 RMS 0.015484440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073924865 RMS 0.011195113 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00065 0.00868 0.01399 0.01550 0.01770 Eigenvalues --- 0.01996 0.02061 0.02346 0.02537 0.02861 Eigenvalues --- 0.03079 0.03452 0.03767 0.04106 0.04394 Eigenvalues --- 0.04753 0.05418 0.05902 0.06018 0.06457 Eigenvalues --- 0.06511 0.08022 0.09512 0.10580 0.10949 Eigenvalues --- 0.11230 0.11593 0.11600 0.12903 0.13319 Eigenvalues --- 0.14863 0.15040 0.17384 0.18584 0.19171 Eigenvalues --- 0.21362 0.23088 0.24088 0.26403 0.27798 Eigenvalues --- 0.28109 0.30610 0.32720 0.34296 0.35250 Eigenvalues --- 0.35938 0.36406 0.36849 0.37382 0.39873 Eigenvalues --- 0.40617 0.41504 0.43104 0.44891 0.45356 Eigenvalues --- 0.52430 0.54185 0.57548 0.71907 0.73697 Eigenvalues --- 0.85360 1.21891 1.23076 Eigenvectors required to have negative eigenvalues: D10 D15 D58 D56 D57 1 0.28323 -0.27705 -0.24989 -0.23504 -0.22242 D6 D14 D13 D19 D67 1 -0.21773 -0.21765 -0.20948 0.20691 0.18172 RFO step: Lambda0=2.401300227D-03 Lambda=-6.47325948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03044660 RMS(Int)= 0.00079680 Iteration 2 RMS(Cart)= 0.00074560 RMS(Int)= 0.00046857 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00046857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65989 0.00681 0.00000 -0.02491 -0.02483 2.63506 R2 2.60419 0.00444 0.00000 0.02003 0.02011 2.62430 R3 2.07727 0.00028 0.00000 -0.00015 -0.00015 2.07712 R4 4.12123 0.04192 0.00000 0.10855 0.10849 4.22972 R5 2.61281 0.00450 0.00000 0.02329 0.02332 2.63612 R6 2.07526 0.00040 0.00000 -0.00055 -0.00055 2.07471 R7 4.15013 0.04259 0.00000 0.11580 0.11574 4.26587 R8 2.09407 0.00009 0.00000 0.00207 0.00207 2.09615 R9 2.81427 0.00199 0.00000 0.00535 0.00530 2.81957 R10 2.09028 0.00015 0.00000 0.00105 0.00105 2.09133 R11 2.80913 0.00130 0.00000 0.00293 0.00291 2.81203 R12 2.17294 0.01662 0.00000 -0.00177 -0.00172 2.17123 R13 2.11392 0.00005 0.00000 -0.00300 -0.00300 2.11092 R14 2.87162 0.00189 0.00000 -0.00036 -0.00035 2.87127 R15 3.09761 0.07392 0.00000 0.16705 0.16705 3.26466 R16 2.11600 0.00003 0.00000 -0.00238 -0.00238 2.11362 R17 2.17522 0.01717 0.00000 -0.00135 -0.00125 2.17397 R18 3.11950 0.07252 0.00000 0.16427 0.16436 3.28385 R19 2.66712 0.01069 0.00000 -0.00348 -0.00364 2.66348 R20 2.66845 0.00796 0.00000 0.00024 -0.00004 2.66841 R21 2.05859 0.00240 0.00000 0.00007 0.00007 2.05866 R22 2.65270 -0.00131 0.00000 0.03250 0.03267 2.68537 R23 2.82093 0.00516 0.00000 -0.00219 -0.00206 2.81887 R24 2.05656 0.00289 0.00000 -0.00016 -0.00016 2.05640 R25 2.80263 0.00481 0.00000 -0.00754 -0.00761 2.79502 R26 2.31059 0.01240 0.00000 0.00042 0.00042 2.31102 R27 2.30674 0.01035 0.00000 0.00040 0.00040 2.30714 A1 2.06899 0.00216 0.00000 -0.00874 -0.00966 2.05933 A2 2.10257 -0.00130 0.00000 0.01209 0.01235 2.11491 A3 2.10738 -0.00063 0.00000 -0.00587 -0.00559 2.10179 A4 2.05150 0.00199 0.00000 -0.01237 -0.01342 2.03808 A5 2.11114 -0.00123 0.00000 0.01340 0.01357 2.12472 A6 2.11356 -0.00056 0.00000 -0.00518 -0.00495 2.10862 A7 2.07406 0.00246 0.00000 -0.01228 -0.01305 2.06100 A8 2.21425 -0.00513 0.00000 -0.00091 -0.00312 2.21113 A9 1.96952 0.00346 0.00000 -0.00643 -0.00730 1.96223 A10 2.07484 0.00224 0.00000 -0.00911 -0.00921 2.06563 A11 2.21540 -0.00433 0.00000 0.00351 0.00207 2.21747 A12 1.98333 0.00251 0.00000 -0.00241 -0.00254 1.98079 A13 1.80904 -0.00259 0.00000 -0.01706 -0.01674 1.79230 A14 1.93090 -0.00112 0.00000 0.01063 0.01094 1.94184 A15 1.97930 0.00404 0.00000 -0.01150 -0.01245 1.96685 A16 1.90194 0.00380 0.00000 0.00590 0.00579 1.90773 A17 1.89189 -0.00308 0.00000 -0.00140 -0.00149 1.89040 A18 1.94426 -0.00110 0.00000 0.01174 0.01197 1.95624 A19 2.19827 0.00505 0.00000 -0.02345 -0.02321 2.17506 A20 1.98209 0.00272 0.00000 -0.01025 -0.01112 1.97097 A21 1.93229 0.00069 0.00000 0.00976 0.01002 1.94232 A22 1.80797 -0.00475 0.00000 -0.01605 -0.01569 1.79228 A23 1.93262 -0.00190 0.00000 0.01002 0.01024 1.94286 A24 1.90910 0.00051 0.00000 0.00150 0.00145 1.91055 A25 1.89404 0.00269 0.00000 0.00382 0.00370 1.89775 A26 2.17857 0.00788 0.00000 -0.01577 -0.01556 2.16301 A27 1.88665 0.00041 0.00000 0.00246 0.00225 1.88889 A28 2.13673 -0.00800 0.00000 -0.02976 -0.03103 2.10570 A29 2.24546 0.00634 0.00000 0.01303 0.01062 2.25609 A30 1.86616 0.00318 0.00000 -0.00773 -0.00823 1.85793 A31 2.15977 -0.00852 0.00000 -0.02263 -0.02327 2.13650 A32 1.87702 0.00209 0.00000 -0.00295 -0.00281 1.87422 A33 2.23300 0.00720 0.00000 0.01655 0.01562 2.24862 A34 1.41583 0.00907 0.00000 0.00778 0.00786 1.42370 A35 1.67803 -0.00637 0.00000 -0.01907 -0.01903 1.65900 A36 1.59448 0.00512 0.00000 0.00715 0.00727 1.60175 A37 1.89662 -0.00353 0.00000 0.00464 0.00501 1.90164 A38 2.03048 0.00199 0.00000 -0.00407 -0.00422 2.02625 A39 2.35601 0.00145 0.00000 -0.00049 -0.00074 2.35528 A40 1.54564 0.00327 0.00000 0.00379 0.00367 1.54931 A41 1.69755 -0.00898 0.00000 -0.01734 -0.01728 1.68027 A42 1.48072 0.01184 0.00000 0.00663 0.00674 1.48747 A43 1.89784 -0.00201 0.00000 0.00313 0.00323 1.90107 A44 2.02168 0.00106 0.00000 -0.00748 -0.00749 2.01418 A45 2.36357 0.00086 0.00000 0.00446 0.00434 2.36791 D1 0.03040 0.00087 0.00000 0.00976 0.00975 0.04015 D2 3.04667 0.00254 0.00000 -0.02774 -0.02797 3.01869 D3 -3.01305 -0.00177 0.00000 0.03914 0.03931 -2.97374 D4 0.00321 -0.00009 0.00000 0.00163 0.00159 0.00480 D5 -3.06772 -0.00063 0.00000 0.02052 0.02052 -3.04719 D6 0.23251 -0.00433 0.00000 0.08652 0.08634 0.31885 D7 -0.02454 0.00197 0.00000 -0.00790 -0.00775 -0.03230 D8 -3.00750 -0.00173 0.00000 0.05810 0.05806 -2.94944 D9 3.10256 -0.00073 0.00000 -0.00878 -0.00886 3.09370 D10 -0.29729 0.00384 0.00000 -0.10808 -0.10783 -0.40512 D11 0.08648 -0.00236 0.00000 0.02737 0.02708 0.11356 D12 2.96981 0.00221 0.00000 -0.07193 -0.07189 2.89792 D13 2.33245 -0.00748 0.00000 0.08617 0.08610 2.41855 D14 -1.91435 -0.00497 0.00000 0.08866 0.08866 -1.82569 D15 0.28476 -0.00420 0.00000 0.10401 0.10379 0.38854 D16 -1.05437 -0.00317 0.00000 -0.00892 -0.00894 -1.06331 D17 0.98201 -0.00067 0.00000 -0.00643 -0.00638 0.97563 D18 -3.10206 0.00010 0.00000 0.00892 0.00874 -3.09332 D19 -0.22486 0.00343 0.00000 -0.08331 -0.08318 -0.30803 D20 1.96196 0.00353 0.00000 -0.07000 -0.07008 1.89188 D21 -2.29397 0.00440 0.00000 -0.06979 -0.06979 -2.36376 D22 3.06831 -0.00012 0.00000 -0.01969 -0.01952 3.04879 D23 -1.02806 -0.00002 0.00000 -0.00637 -0.00642 -1.03448 D24 0.99920 0.00085 0.00000 -0.00616 -0.00614 0.99306 D25 -0.67066 -0.00506 0.00000 0.03207 0.03241 -0.63825 D26 -2.72729 -0.00417 0.00000 0.02596 0.02589 -2.70139 D27 1.43715 -0.00325 0.00000 0.00900 0.00869 1.44585 D28 -0.02421 0.00046 0.00000 -0.00856 -0.00857 -0.03277 D29 -2.21085 -0.00103 0.00000 -0.02173 -0.02154 -2.23239 D30 1.98577 -0.00350 0.00000 -0.03361 -0.03351 1.95226 D31 -2.02292 0.00330 0.00000 0.01972 0.01957 -2.00335 D32 2.07362 0.00181 0.00000 0.00655 0.00660 2.08022 D33 -0.01295 -0.00066 0.00000 -0.00533 -0.00537 -0.01832 D34 2.16779 0.00126 0.00000 0.00619 0.00598 2.17377 D35 -0.01886 -0.00023 0.00000 -0.00698 -0.00699 -0.02585 D36 -2.10542 -0.00270 0.00000 -0.01886 -0.01896 -2.12438 D37 -1.88055 -0.00082 0.00000 -0.00428 -0.00425 -1.88479 D38 0.00442 -0.00300 0.00000 0.00337 0.00368 0.00811 D39 2.37015 -0.00153 0.00000 0.00140 0.00152 2.37166 D40 0.88972 -0.00062 0.00000 -0.03103 -0.03141 0.85830 D41 -1.22918 -0.00140 0.00000 -0.01078 -0.01053 -1.23971 D42 2.94382 -0.00102 0.00000 -0.02624 -0.02623 2.91760 D43 1.70148 0.00122 0.00000 0.00502 0.00487 1.70635 D44 -0.19582 0.00299 0.00000 0.00168 0.00145 -0.19436 D45 -2.55537 0.00106 0.00000 -0.00341 -0.00353 -2.55889 D46 1.65855 -0.00845 0.00000 -0.00556 -0.00544 1.65311 D47 0.02616 -0.00514 0.00000 0.01281 0.01288 0.03904 D48 -3.10445 0.00154 0.00000 0.00718 0.00742 -3.09702 D49 -1.70876 0.01256 0.00000 0.01000 0.00992 -1.69884 D50 -0.01264 0.00415 0.00000 -0.00698 -0.00704 -0.01968 D51 3.11602 -0.00215 0.00000 0.00016 0.00008 3.11610 D52 -0.07362 -0.00016 0.00000 -0.02430 -0.02370 -0.09731 D53 2.90503 0.00536 0.00000 -0.07667 -0.07482 2.83021 D54 -2.95678 -0.00698 0.00000 0.06145 0.06005 -2.89673 D55 0.02186 -0.00146 0.00000 0.00907 0.00893 0.03079 D56 1.94825 -0.00765 0.00000 0.08571 0.08634 2.03459 D57 -2.89197 -0.00037 0.00000 0.08801 0.08864 -2.80333 D58 0.23570 -0.00884 0.00000 0.09512 0.09554 0.33124 D59 -1.47321 -0.00315 0.00000 -0.01595 -0.01586 -1.48907 D60 -0.03025 0.00413 0.00000 -0.01365 -0.01356 -0.04381 D61 3.09742 -0.00435 0.00000 -0.00654 -0.00666 3.09076 D62 1.58071 -0.00141 0.00000 -0.00314 -0.00318 1.57753 D63 -0.00653 -0.00156 0.00000 -0.00167 -0.00156 -0.00809 D64 -3.13154 0.00652 0.00000 -0.01069 -0.01063 3.14102 D65 -1.73277 0.00246 0.00000 -0.06332 -0.06362 -1.79639 D66 2.96317 0.00231 0.00000 -0.06184 -0.06200 2.90117 D67 -0.16184 0.01039 0.00000 -0.07086 -0.07106 -0.23290 Item Value Threshold Converged? Maximum Force 0.073925 0.000450 NO RMS Force 0.011195 0.000300 NO Maximum Displacement 0.100923 0.001800 NO RMS Displacement 0.030489 0.001200 NO Predicted change in Energy=-2.331888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321568 0.684298 0.202433 2 6 0 1.326886 -0.710045 0.215520 3 6 0 0.096728 -1.344777 0.042932 4 6 0 0.099409 1.330198 0.069432 5 1 0 2.259547 1.256637 0.174489 6 1 0 2.262630 -1.284142 0.202979 7 1 0 0.082010 -2.453204 0.003247 8 1 0 0.095748 2.432109 -0.033156 9 6 0 -1.250959 -0.767121 0.319117 10 1 0 -1.871199 -1.134380 -0.575612 11 1 0 -1.683175 -1.180425 1.262605 12 6 0 -1.250849 0.752252 0.308410 13 1 0 -1.710194 1.165480 1.240741 14 1 0 -1.851108 1.129298 -0.597673 15 8 0 -2.100394 -0.161669 -2.380778 16 6 0 0.106889 -0.821728 -1.861336 17 1 0 1.050350 -1.362329 -1.927821 18 6 0 0.079322 0.597648 -1.924237 19 1 0 0.986502 1.198091 -1.950149 20 8 0 -1.895138 2.058232 -2.413352 21 8 0 -1.806059 -2.375545 -2.325163 22 6 0 -1.272331 -1.285982 -2.188969 23 6 0 -1.308042 0.999009 -2.243225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394414 0.000000 3 C 2.375462 1.394977 0.000000 4 C 1.388722 2.385505 2.675108 0.000000 5 H 1.099162 2.177011 3.385624 2.163942 0.000000 6 H 2.181823 1.097889 2.172653 3.395900 2.540941 7 H 3.379363 2.152529 1.109234 3.784021 4.305103 8 H 2.147784 3.383884 3.777653 1.106682 2.471209 9 C 2.956032 2.580557 1.492054 2.506907 4.054647 10 H 3.755889 3.321701 2.073548 3.220796 4.831426 11 H 3.691834 3.221508 2.163948 3.302196 4.761126 12 C 2.575496 2.965073 2.506786 1.488062 3.548974 13 H 3.240555 3.713829 3.316791 2.161888 4.111453 14 H 3.302130 3.760866 3.213330 2.071209 4.184487 15 O 4.370178 4.334481 3.478715 3.615014 5.248816 16 C 2.828904 2.411264 1.974821 2.891142 3.619133 17 H 2.966516 2.257400 2.189422 3.484682 3.569432 18 C 2.464429 2.800899 2.764611 2.124088 3.097144 19 H 2.238271 2.906366 3.351156 2.209772 2.477530 20 O 4.367748 4.995575 4.645572 3.266874 4.959928 21 O 5.053062 4.363978 3.207952 4.805978 5.997513 22 C 4.040930 3.587366 2.619000 3.718392 4.952273 23 C 3.604876 3.988626 3.562755 2.727450 4.317337 6 7 8 9 10 6 H 0.000000 7 H 2.482278 0.000000 8 H 4.308324 4.885468 0.000000 9 C 3.553323 2.172430 3.488952 0.000000 10 H 4.209177 2.426808 4.108891 1.148964 0.000000 11 H 4.086924 2.514324 4.230126 1.117050 1.848382 12 C 4.062333 3.484908 2.179888 1.519410 2.173870 13 H 4.781310 4.223536 2.547271 2.189803 2.935033 14 H 4.836173 4.114896 2.409615 2.190226 2.263875 15 O 5.193431 3.962019 4.130624 2.894399 2.063328 16 C 3.020338 2.477701 3.732267 2.569262 2.379846 17 H 2.452762 2.420065 4.347272 3.270936 3.227364 18 C 3.582320 3.608725 2.634712 2.943617 2.936536 19 H 3.525045 4.238610 2.447673 3.744043 3.936525 20 O 5.941691 5.486540 3.125499 3.982961 3.683834 21 O 4.912931 2.998721 5.655414 3.144421 2.146080 22 C 4.268180 2.828861 4.510362 2.561282 1.727583 23 C 4.893505 4.347028 2.984762 3.112566 2.765760 11 12 13 14 15 11 H 0.000000 12 C 2.198325 0.000000 13 H 2.346162 1.118479 0.000000 14 H 2.970463 1.150418 1.844162 0.000000 15 O 3.806071 2.964577 3.876724 2.215447 0.000000 16 C 3.618287 3.004773 4.107757 3.039259 2.361693 17 H 4.205243 3.842876 4.904101 4.049192 3.402049 18 C 4.052641 2.603454 3.679931 2.401871 2.352903 19 H 4.806902 3.210234 4.177920 3.144194 3.400488 20 O 4.903722 3.086857 3.766114 2.039988 2.229608 21 O 3.783582 4.126388 5.026303 3.907707 2.234049 22 C 3.477541 3.223625 4.238431 2.949709 1.409453 23 C 4.145057 2.564177 3.511048 1.737739 1.412061 16 17 18 19 20 16 C 0.000000 17 H 1.089398 0.000000 18 C 1.421036 2.187331 0.000000 19 H 2.204830 2.561313 1.088201 0.000000 20 O 3.550634 4.540031 2.504203 3.042737 0.000000 21 O 2.507759 3.056724 3.543343 4.550815 4.435549 22 C 1.491684 2.338562 2.333476 3.366004 3.409106 23 C 2.337296 3.352224 1.479061 2.321736 1.222938 21 22 23 21 O 0.000000 22 C 1.220886 0.000000 23 C 3.412090 2.285914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347718 0.511625 -0.507721 2 6 0 2.215692 -0.876085 -0.472790 3 6 0 1.171171 -1.388766 0.296686 4 6 0 1.470098 1.269287 0.256662 5 1 0 3.039950 0.999880 -1.208135 6 1 0 2.798074 -1.528508 -1.136520 7 1 0 1.017436 -2.487278 0.302852 8 1 0 1.509248 2.371389 0.164013 9 6 0 0.489951 -0.712229 1.438817 10 1 0 -0.615686 -0.969699 1.261635 11 1 0 0.816850 -1.141228 2.417028 12 6 0 0.640449 0.799186 1.399036 13 1 0 1.026514 1.195099 2.371252 14 1 0 -0.381940 1.280733 1.183877 15 8 0 -1.956991 0.124919 0.139121 16 6 0 -0.120818 -0.756437 -1.056401 17 1 0 0.432076 -1.373027 -1.764154 18 6 0 -0.037073 0.661082 -1.110917 19 1 0 0.638100 1.179870 -1.788546 20 8 0 -1.606449 2.316158 -0.077084 21 8 0 -1.942958 -2.105645 0.015185 22 6 0 -1.361510 -1.077279 -0.292945 23 6 0 -1.187252 1.201168 -0.353939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520504 0.9885344 0.7289986 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 481.2858480469 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) = 0.167475306493E-01 A.U. after 15 cycles Convg = 0.4145D-08 -V/T = 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010239367 -0.012513059 0.025006084 2 6 0.008871988 0.016832821 0.025064850 3 6 -0.007123620 -0.016980929 -0.002213636 4 6 -0.006715826 0.011514668 -0.002497000 5 1 0.000335201 -0.000039983 0.001845775 6 1 0.000422797 0.000006514 0.002086348 7 1 0.000991196 -0.000201018 0.000156066 8 1 0.000260446 0.000015069 -0.000521177 9 6 0.002985106 0.005603350 0.006581696 10 1 -0.015407391 0.001925570 0.042564110 11 1 0.000268348 0.000987771 0.000568290 12 6 0.003482930 -0.002222053 0.008912541 13 1 0.000554756 -0.000199631 0.000385338 14 1 -0.013721092 -0.003164203 0.041581539 15 8 -0.002261223 0.000942981 -0.015202079 16 6 0.000034523 -0.000246108 -0.002735623 17 1 -0.001461187 -0.010899073 -0.024792150 18 6 0.000831092 0.003775173 -0.002780105 19 1 -0.001985586 0.007435062 -0.024586630 20 8 -0.000383994 0.006810555 -0.011135437 21 8 -0.000499408 -0.006420650 -0.007053677 22 6 0.010820939 -0.005689051 -0.030303125 23 6 0.009460639 0.002726223 -0.030931997 ------------------------------------------------------------------- Cartesian Forces: Max 0.042564110 RMS 0.012409868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049403697 RMS 0.007404731 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02958 0.00862 0.01397 0.01551 0.01767 Eigenvalues --- 0.01996 0.02059 0.02342 0.02525 0.02877 Eigenvalues --- 0.03059 0.03444 0.03743 0.04063 0.04378 Eigenvalues --- 0.04716 0.05391 0.05892 0.05989 0.06446 Eigenvalues --- 0.06527 0.08008 0.09306 0.10444 0.10758 Eigenvalues --- 0.11032 0.11488 0.11536 0.12891 0.13289 Eigenvalues --- 0.14698 0.14917 0.17162 0.18509 0.19066 Eigenvalues --- 0.21236 0.22971 0.24093 0.26344 0.27727 Eigenvalues --- 0.28209 0.30590 0.32707 0.34285 0.35241 Eigenvalues --- 0.35924 0.36400 0.36821 0.37336 0.39876 Eigenvalues --- 0.40687 0.41467 0.42901 0.44773 0.45214 Eigenvalues --- 0.52282 0.54208 0.57450 0.71502 0.73421 Eigenvalues --- 0.85204 1.21878 1.23067 Eigenvectors required to have negative eigenvalues: D10 D15 D58 D56 D57 1 0.26910 -0.26215 -0.23860 -0.23721 -0.22659 D13 D6 D14 D19 D67 1 -0.22634 -0.22544 -0.21612 0.21458 0.19109 RFO step: Lambda0=4.635629607D-03 Lambda=-3.86213055D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.03244834 RMS(Int)= 0.00111539 Iteration 2 RMS(Cart)= 0.00105225 RMS(Int)= 0.00048937 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00048936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 0.00074 0.00000 0.02736 0.02724 2.66230 R2 2.62430 0.00855 0.00000 -0.01701 -0.01710 2.60720 R3 2.07712 0.00022 0.00000 0.00099 0.00099 2.07810 R4 4.22972 0.02715 0.00000 0.13305 0.13283 4.36255 R5 2.63612 0.01023 0.00000 -0.01775 -0.01764 2.61848 R6 2.07471 0.00033 0.00000 0.00239 0.00239 2.07710 R7 4.26587 0.02763 0.00000 0.13761 0.13742 4.40329 R8 2.09615 0.00018 0.00000 -0.00782 -0.00782 2.08833 R9 2.81957 0.00354 0.00000 -0.00136 -0.00125 2.81832 R10 2.09133 0.00006 0.00000 -0.00464 -0.00464 2.08668 R11 2.81203 0.00156 0.00000 -0.00299 -0.00305 2.80898 R12 2.17123 0.00680 0.00000 -0.02669 -0.02645 2.14478 R13 2.11092 0.00001 0.00000 0.00553 0.00553 2.11645 R14 2.87127 0.00201 0.00000 0.00022 0.00064 2.87191 R15 3.26466 0.04929 0.00000 0.10526 0.10536 3.37002 R16 2.11362 0.00002 0.00000 0.00465 0.00465 2.11827 R17 2.17397 0.00752 0.00000 -0.02925 -0.02893 2.14504 R18 3.28385 0.04940 0.00000 0.10229 0.10255 3.38640 R19 2.66348 0.00637 0.00000 -0.00038 -0.00066 2.66282 R20 2.66841 0.00528 0.00000 0.00320 0.00283 2.67124 R21 2.05866 0.00302 0.00000 -0.00346 -0.00344 2.05523 R22 2.68537 0.00659 0.00000 -0.03135 -0.03124 2.65413 R23 2.81887 0.00268 0.00000 -0.00041 -0.00041 2.81846 R24 2.05640 0.00236 0.00000 -0.00468 -0.00467 2.05173 R25 2.79502 0.00279 0.00000 0.00837 0.00828 2.80330 R26 2.31102 0.00763 0.00000 -0.00465 -0.00465 2.30637 R27 2.30714 0.00674 0.00000 -0.00203 -0.00203 2.30511 A1 2.05933 0.00214 0.00000 0.02203 0.02182 2.08115 A2 2.11491 -0.00138 0.00000 -0.02022 -0.02027 2.09464 A3 2.10179 -0.00058 0.00000 0.00140 0.00129 2.10308 A4 2.03808 0.00320 0.00000 0.03662 0.03655 2.07463 A5 2.12472 -0.00188 0.00000 -0.02601 -0.02635 2.09837 A6 2.10862 -0.00113 0.00000 -0.00510 -0.00534 2.10328 A7 2.06100 0.00275 0.00000 0.02690 0.02655 2.08755 A8 2.21113 -0.00740 0.00000 -0.04571 -0.04623 2.16489 A9 1.96223 0.00435 0.00000 0.03490 0.03466 1.99689 A10 2.06563 0.00230 0.00000 0.02284 0.02269 2.08832 A11 2.21747 -0.00533 0.00000 -0.04025 -0.04019 2.17729 A12 1.98079 0.00285 0.00000 0.02217 0.02209 2.00288 A13 1.79230 -0.00091 0.00000 0.03200 0.03189 1.82419 A14 1.94184 -0.00119 0.00000 -0.02774 -0.02774 1.91410 A15 1.96685 0.00370 0.00000 0.03221 0.03174 1.99859 A16 1.90773 0.00120 0.00000 -0.00867 -0.00882 1.89891 A17 1.89040 -0.00129 0.00000 -0.00015 -0.00102 1.88937 A18 1.95624 -0.00149 0.00000 -0.02323 -0.02289 1.93335 A19 2.17506 -0.00028 0.00000 -0.01569 -0.01454 2.16053 A20 1.97097 0.00319 0.00000 0.02559 0.02521 1.99617 A21 1.94232 -0.00079 0.00000 -0.02294 -0.02250 1.91982 A22 1.79228 -0.00221 0.00000 0.02769 0.02709 1.81937 A23 1.94286 -0.00145 0.00000 -0.01651 -0.01649 1.92637 A24 1.91055 0.00025 0.00000 -0.00156 -0.00178 1.90877 A25 1.89775 0.00096 0.00000 -0.00979 -0.00992 1.88783 A26 2.16301 0.00176 0.00000 -0.00950 -0.00847 2.15453 A27 1.88889 0.00131 0.00000 -0.00010 -0.00020 1.88869 A28 2.10570 -0.00005 0.00000 0.06058 0.06118 2.16688 A29 2.25609 -0.00131 0.00000 -0.05458 -0.05603 2.20006 A30 1.85793 0.00135 0.00000 0.01267 0.01236 1.87029 A31 2.13650 -0.00049 0.00000 0.04703 0.04712 2.18362 A32 1.87422 -0.00012 0.00000 -0.00088 -0.00089 1.87333 A33 2.24862 0.00052 0.00000 -0.04332 -0.04335 2.20527 A34 1.42370 0.00616 0.00000 0.00624 0.00637 1.43006 A35 1.65900 -0.00593 0.00000 0.00754 0.00782 1.66682 A36 1.60175 0.00452 0.00000 -0.00771 -0.00758 1.59417 A37 1.90164 -0.00178 0.00000 -0.00713 -0.00693 1.89471 A38 2.02625 0.00130 0.00000 0.00483 0.00463 2.03089 A39 2.35528 0.00046 0.00000 0.00227 0.00224 2.35752 A40 1.54931 0.00245 0.00000 -0.00321 -0.00373 1.54558 A41 1.68027 -0.00739 0.00000 -0.00294 -0.00269 1.67758 A42 1.48747 0.00907 0.00000 0.01257 0.01261 1.50008 A43 1.90107 -0.00068 0.00000 -0.00373 -0.00368 1.89738 A44 2.01418 0.00075 0.00000 0.00676 0.00667 2.02086 A45 2.36791 -0.00010 0.00000 -0.00309 -0.00308 2.36484 D1 0.04015 0.00062 0.00000 -0.00714 -0.00775 0.03240 D2 3.01869 0.00182 0.00000 0.03047 0.03000 3.04869 D3 -2.97374 -0.00100 0.00000 -0.03588 -0.03622 -3.00996 D4 0.00480 0.00019 0.00000 0.00173 0.00153 0.00633 D5 -3.04719 -0.00056 0.00000 -0.01507 -0.01531 -3.06251 D6 0.31885 0.00005 0.00000 -0.04587 -0.04642 0.27243 D7 -0.03230 0.00099 0.00000 0.01177 0.01166 -0.02064 D8 -2.94944 0.00160 0.00000 -0.01903 -0.01945 -2.96889 D9 3.09370 0.00018 0.00000 0.00594 0.00645 3.10015 D10 -0.40512 0.00013 0.00000 0.07114 0.07127 -0.33386 D11 0.11356 -0.00092 0.00000 -0.02917 -0.02933 0.08423 D12 2.89792 -0.00097 0.00000 0.03603 0.03548 2.93341 D13 2.41855 -0.00080 0.00000 -0.03858 -0.03737 2.38118 D14 -1.82569 -0.00044 0.00000 -0.04352 -0.04314 -1.86883 D15 0.38854 -0.00045 0.00000 -0.07164 -0.07161 0.31693 D16 -1.06331 -0.00097 0.00000 0.02325 0.02406 -1.03925 D17 0.97563 -0.00060 0.00000 0.01831 0.01830 0.99393 D18 -3.09332 -0.00061 0.00000 -0.00981 -0.01018 -3.10349 D19 -0.30803 -0.00042 0.00000 0.04295 0.04342 -0.26462 D20 1.89188 -0.00048 0.00000 0.02248 0.02273 1.91461 D21 -2.36376 -0.00092 0.00000 0.01606 0.01562 -2.34814 D22 3.04879 0.00017 0.00000 0.01287 0.01312 3.06190 D23 -1.03448 0.00010 0.00000 -0.00760 -0.00757 -1.04206 D24 0.99306 -0.00034 0.00000 -0.01402 -0.01468 0.97838 D25 -0.63825 -0.00322 0.00000 -0.05115 -0.05159 -0.68984 D26 -2.70139 -0.00192 0.00000 -0.03203 -0.03213 -2.73352 D27 1.44585 -0.00003 0.00000 0.00183 0.00159 1.44743 D28 -0.03277 -0.00007 0.00000 0.00987 0.01045 -0.02232 D29 -2.23239 -0.00036 0.00000 0.03378 0.03432 -2.19807 D30 1.95226 -0.00080 0.00000 0.05753 0.05797 2.01022 D31 -2.00335 -0.00018 0.00000 -0.04600 -0.04593 -2.04927 D32 2.08022 -0.00047 0.00000 -0.02209 -0.02206 2.05816 D33 -0.01832 -0.00091 0.00000 0.00166 0.00159 -0.01673 D34 2.17377 0.00011 0.00000 -0.02056 -0.02048 2.15329 D35 -0.02585 -0.00017 0.00000 0.00335 0.00339 -0.02246 D36 -2.12438 -0.00061 0.00000 0.02710 0.02703 -2.09735 D37 -1.88479 -0.00049 0.00000 -0.00224 -0.00265 -1.88744 D38 0.00811 -0.00128 0.00000 -0.01014 -0.01030 -0.00219 D39 2.37166 -0.00089 0.00000 -0.00805 -0.00819 2.36347 D40 0.85830 0.00015 0.00000 0.02274 0.02284 0.88114 D41 -1.23971 -0.00247 0.00000 -0.02114 -0.02097 -1.26068 D42 2.91760 -0.00145 0.00000 0.00622 0.00627 2.92387 D43 1.70635 0.00137 0.00000 0.01271 0.01286 1.71921 D44 -0.19436 0.00189 0.00000 0.01685 0.01700 -0.17736 D45 -2.55889 0.00129 0.00000 0.01903 0.01913 -2.53976 D46 1.65311 -0.00622 0.00000 -0.00432 -0.00401 1.64910 D47 0.03904 -0.00222 0.00000 -0.01541 -0.01534 0.02370 D48 -3.09702 0.00171 0.00000 -0.01072 -0.01014 -3.10717 D49 -1.69884 0.00880 0.00000 0.01151 0.01137 -1.68747 D50 -0.01968 0.00182 0.00000 0.00724 0.00722 -0.01246 D51 3.11610 -0.00237 0.00000 -0.00042 -0.00037 3.11573 D52 -0.09731 -0.00054 0.00000 0.01633 0.01792 -0.07939 D53 2.83021 -0.00085 0.00000 0.02192 0.02450 2.85470 D54 -2.89673 -0.00026 0.00000 -0.01798 -0.01914 -2.91587 D55 0.03079 -0.00058 0.00000 -0.01239 -0.01257 0.01822 D56 2.03459 -0.00279 0.00000 -0.06259 -0.06107 1.97352 D57 -2.80333 0.00167 0.00000 -0.05379 -0.05211 -2.85544 D58 0.33124 -0.00331 0.00000 -0.05974 -0.05871 0.27253 D59 -1.48907 -0.00268 0.00000 0.00847 0.00845 -1.48062 D60 -0.04381 0.00178 0.00000 0.01727 0.01741 -0.02640 D61 3.09076 -0.00321 0.00000 0.01131 0.01081 3.10157 D62 1.57753 -0.00073 0.00000 -0.00111 -0.00145 1.57608 D63 -0.00809 -0.00071 0.00000 0.00375 0.00385 -0.00425 D64 3.14102 0.00471 0.00000 0.01359 0.01354 -3.12863 D65 -1.79639 -0.00124 0.00000 0.02029 0.02007 -1.77632 D66 2.90117 -0.00122 0.00000 0.02514 0.02537 2.92654 D67 -0.23290 0.00420 0.00000 0.03499 0.03506 -0.19784 Item Value Threshold Converged? Maximum Force 0.049404 0.000450 NO RMS Force 0.007405 0.000300 NO Maximum Displacement 0.117282 0.001800 NO RMS Displacement 0.032702 0.001200 NO Predicted change in Energy=-1.558638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305013 0.690921 0.215866 2 6 0 1.306688 -0.717811 0.232106 3 6 0 0.103592 -1.389922 0.087770 4 6 0 0.105580 1.362110 0.096024 5 1 0 2.256563 1.242025 0.203816 6 1 0 2.257047 -1.270000 0.238802 7 1 0 0.095338 -2.494618 0.059171 8 1 0 0.101987 2.462732 0.006973 9 6 0 -1.232483 -0.769314 0.320143 10 1 0 -1.869208 -1.131772 -0.546665 11 1 0 -1.668072 -1.158873 1.275577 12 6 0 -1.232482 0.750385 0.307948 13 1 0 -1.690941 1.148192 1.250322 14 1 0 -1.850550 1.119730 -0.569574 15 8 0 -2.104282 -0.160669 -2.407469 16 6 0 0.108866 -0.805270 -1.923398 17 1 0 1.017258 -1.400924 -1.976751 18 6 0 0.082098 0.598080 -1.973609 19 1 0 0.958184 1.238863 -1.999743 20 8 0 -1.895078 2.062813 -2.440503 21 8 0 -1.801601 -2.375145 -2.340923 22 6 0 -1.272563 -1.282651 -2.220444 23 6 0 -1.312815 1.003024 -2.275006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408827 0.000000 3 C 2.406186 1.385642 0.000000 4 C 1.379672 2.405670 2.752045 0.000000 5 H 1.099685 2.178077 3.402337 2.157027 0.000000 6 H 2.179933 1.099155 2.162073 3.402528 2.512269 7 H 3.411089 2.157387 1.105097 3.856917 4.319065 8 H 2.151795 3.408496 3.853502 1.104225 2.484164 9 C 2.929513 2.541218 1.491391 2.526580 4.028952 10 H 3.738896 3.296082 2.088322 3.245347 4.818725 11 H 3.658410 3.183169 2.145475 3.300385 4.723954 12 C 2.539862 2.934064 2.532684 1.486448 3.525051 13 H 3.202333 3.674848 3.318720 2.146078 4.084944 14 H 3.279995 3.739972 3.247942 2.080435 4.181084 15 O 4.385246 4.348848 3.551336 3.670126 5.272886 16 C 2.871552 2.467514 2.094432 2.962366 3.650899 17 H 3.044041 2.330121 2.257688 3.572381 3.643615 18 C 2.509570 2.845411 2.863895 2.206281 3.143905 19 H 2.308561 2.988507 3.463892 2.265913 2.557629 20 O 4.379380 5.012585 4.723159 3.305690 4.990214 21 O 5.058555 4.362189 3.240212 4.852126 6.002358 22 C 4.058879 3.603690 2.689454 3.776250 4.970488 23 C 3.626965 4.013562 3.648988 2.786139 4.352257 6 7 8 9 10 6 H 0.000000 7 H 2.490973 0.000000 8 H 4.316402 4.957630 0.000000 9 C 3.526205 2.192690 3.510699 0.000000 10 H 4.202623 2.466541 4.136735 1.134967 0.000000 11 H 4.061258 2.524574 4.225931 1.119977 1.833509 12 C 4.032809 3.514973 2.191695 1.519747 2.162937 13 H 4.738928 4.228439 2.547258 2.179964 2.908466 14 H 4.820439 4.152747 2.438946 2.177634 2.251696 15 O 5.220590 4.045980 4.192777 2.927516 2.112083 16 C 3.083142 2.604738 3.795552 2.614190 2.432031 17 H 2.542222 2.488189 4.438549 3.276582 3.232534 18 C 3.621448 3.700966 2.720299 2.976438 2.972566 19 H 3.604514 4.350001 2.501567 3.770101 3.965538 20 O 5.960408 5.565995 3.184076 4.010130 3.713848 21 O 4.934465 3.061552 5.704500 3.159725 2.184013 22 C 4.301883 2.921756 4.569318 2.592240 1.783336 23 C 4.922376 4.434498 3.056115 3.143634 2.802515 11 12 13 14 15 11 H 0.000000 12 C 2.184333 0.000000 13 H 2.307316 1.120939 0.000000 14 H 2.937671 1.135107 1.827103 0.000000 15 O 3.840771 2.993918 3.906841 2.254254 0.000000 16 C 3.676410 3.032851 4.138577 3.062315 2.355389 17 H 4.224598 3.861257 4.924057 4.069172 3.386408 18 C 4.087443 2.637578 3.720218 2.445110 2.354611 19 H 4.834675 3.219172 4.193925 3.154134 3.391700 20 O 4.923418 3.116967 3.807938 2.095654 2.233547 21 O 3.817882 4.136345 5.032215 3.918447 2.236056 22 C 3.520499 3.244628 4.257964 2.971679 1.409106 23 C 4.172128 2.596523 3.548519 1.792004 1.413558 16 17 18 19 20 16 C 0.000000 17 H 1.087578 0.000000 18 C 1.404503 2.206932 0.000000 19 H 2.214870 2.640548 1.085731 0.000000 20 O 3.536819 4.549092 2.504528 3.002377 0.000000 21 O 2.507732 3.004612 3.538829 4.560030 4.440060 22 C 1.491467 2.305787 2.330919 3.373866 3.409998 23 C 2.326958 3.361125 1.483443 2.299745 1.220480 21 22 23 21 O 0.000000 22 C 1.219811 0.000000 23 C 3.413984 2.286681 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334467 0.548851 -0.529514 2 6 0 2.218121 -0.854766 -0.496118 3 6 0 1.233055 -1.425781 0.293561 4 6 0 1.492995 1.313643 0.251840 5 1 0 3.023585 1.026923 -1.240759 6 1 0 2.818800 -1.476129 -1.175261 7 1 0 1.105252 -2.523452 0.298446 8 1 0 1.526808 2.414684 0.175169 9 6 0 0.550121 -0.720683 1.416364 10 1 0 -0.546629 -0.985683 1.293624 11 1 0 0.912847 -1.128999 2.394145 12 6 0 0.680732 0.793067 1.382662 13 1 0 1.090670 1.171122 2.355046 14 1 0 -0.343951 1.255876 1.226779 15 8 0 -1.970594 0.102203 0.175714 16 6 0 -0.172224 -0.732313 -1.096020 17 1 0 0.352250 -1.390468 -1.784921 18 6 0 -0.098145 0.669713 -1.134271 19 1 0 0.537627 1.243511 -1.801625 20 8 0 -1.648229 2.302150 -0.036524 21 8 0 -1.919546 -2.128994 0.037499 22 6 0 -1.371781 -1.087598 -0.284040 23 6 0 -1.229058 1.194158 -0.330159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388220 0.9732469 0.7183134 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 479.1737430823 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) = -0.326704673091E-02 A.U. after 15 cycles Convg = 0.4714D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003487548 0.001922443 0.016816889 2 6 -0.004675372 -0.001794208 0.015888821 3 6 0.006921237 -0.000290246 0.022455670 4 6 0.006989973 0.001057385 0.014726316 5 1 0.000346533 -0.000344591 0.000458553 6 1 0.000430928 0.000291907 0.000624496 7 1 0.000083358 0.000657256 -0.002121170 8 1 -0.000087460 -0.000417724 -0.001296707 9 6 0.004942143 0.002196050 0.007887133 10 1 -0.014824255 -0.000121280 0.031017357 11 1 -0.000115126 0.000243785 0.000409739 12 6 0.005109153 -0.001245912 0.009822443 13 1 0.000381837 0.000114484 0.000470826 14 1 -0.013982401 -0.000754992 0.029437344 15 8 -0.003413146 0.001976329 -0.012706772 16 6 0.001427734 0.014725226 -0.024944105 17 1 -0.000301014 -0.007088434 -0.014537958 18 6 -0.000150357 -0.015160669 -0.018269459 19 1 -0.000360476 0.005830769 -0.015371370 20 8 -0.001770521 0.007196262 -0.009508709 21 8 -0.001010954 -0.006342353 -0.006494909 22 6 0.009571460 -0.001467474 -0.021967417 23 6 0.007974274 -0.001184014 -0.022797014 ------------------------------------------------------------------- Cartesian Forces: Max 0.031017357 RMS 0.010333234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047499004 RMS 0.007528933 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06851 0.00922 0.01399 0.01541 0.01768 Eigenvalues --- 0.02017 0.02063 0.02357 0.02533 0.02851 Eigenvalues --- 0.03121 0.03457 0.03771 0.04286 0.04562 Eigenvalues --- 0.05087 0.05398 0.05921 0.06015 0.06411 Eigenvalues --- 0.06478 0.08069 0.09390 0.10498 0.10894 Eigenvalues --- 0.11112 0.11535 0.11600 0.12814 0.13316 Eigenvalues --- 0.14961 0.14999 0.15645 0.17335 0.19124 Eigenvalues --- 0.21433 0.23020 0.23787 0.26324 0.27019 Eigenvalues --- 0.27820 0.30519 0.32714 0.34225 0.35246 Eigenvalues --- 0.35927 0.36275 0.36838 0.37314 0.39011 Eigenvalues --- 0.40129 0.41470 0.43041 0.44847 0.45292 Eigenvalues --- 0.52306 0.53062 0.57466 0.71747 0.73574 Eigenvalues --- 0.85261 1.21728 1.22999 Eigenvectors required to have negative eigenvalues: D10 D15 R7 D56 D58 1 0.24650 -0.24270 0.22944 -0.22337 -0.21042 R4 D57 D6 D13 D19 1 0.20736 -0.20565 -0.19877 -0.19298 0.18589 RFO step: Lambda0=2.102810557D-02 Lambda=-3.96337113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.03403318 RMS(Int)= 0.00118304 Iteration 2 RMS(Cart)= 0.00114779 RMS(Int)= 0.00071378 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00071378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66230 0.00747 0.00000 -0.03062 -0.03056 2.63173 R2 2.60720 -0.00728 0.00000 0.02222 0.02230 2.62951 R3 2.07810 0.00012 0.00000 -0.00019 -0.00019 2.07791 R4 4.36255 0.02875 0.00000 0.08106 0.08085 4.44340 R5 2.61848 -0.00982 0.00000 0.02502 0.02508 2.64357 R6 2.07710 0.00023 0.00000 -0.00077 -0.00077 2.07633 R7 4.40329 0.02916 0.00000 0.07860 0.07853 4.48182 R8 2.08833 -0.00060 0.00000 0.00355 0.00355 2.09188 R9 2.81832 -0.00165 0.00000 0.00560 0.00556 2.82388 R10 2.08668 -0.00031 0.00000 0.00154 0.00154 2.08822 R11 2.80898 0.00009 0.00000 0.00421 0.00416 2.81314 R12 2.14478 0.01418 0.00000 0.01027 0.01039 2.15517 R13 2.11645 0.00031 0.00000 -0.00383 -0.00383 2.11262 R14 2.87191 -0.00028 0.00000 -0.00145 -0.00125 2.87065 R15 3.37002 0.04750 0.00000 0.17450 0.17453 3.54455 R16 2.11827 0.00028 0.00000 -0.00330 -0.00330 2.11497 R17 2.14504 0.01421 0.00000 0.01164 0.01193 2.15697 R18 3.38640 0.04517 0.00000 0.16942 0.16963 3.55602 R19 2.66282 0.00617 0.00000 -0.00177 -0.00206 2.66076 R20 2.67124 0.00350 0.00000 -0.00171 -0.00219 2.66905 R21 2.05523 0.00133 0.00000 0.00745 0.00745 2.06268 R22 2.65413 -0.01304 0.00000 0.03489 0.03510 2.68922 R23 2.81846 0.00313 0.00000 -0.00203 -0.00184 2.81662 R24 2.05173 0.00231 0.00000 0.00591 0.00592 2.05766 R25 2.80330 0.00314 0.00000 -0.00879 -0.00895 2.79435 R26 2.30637 0.00838 0.00000 0.00291 0.00291 2.30928 R27 2.30511 0.00676 0.00000 0.00157 0.00157 2.30668 A1 2.08115 0.00099 0.00000 -0.01413 -0.01536 2.06579 A2 2.09464 -0.00085 0.00000 0.01669 0.01709 2.11173 A3 2.10308 0.00002 0.00000 -0.00522 -0.00482 2.09825 A4 2.07463 -0.00001 0.00000 -0.02184 -0.02313 2.05150 A5 2.09837 -0.00037 0.00000 0.01963 0.01987 2.11824 A6 2.10328 0.00053 0.00000 -0.00227 -0.00196 2.10132 A7 2.08755 0.00033 0.00000 -0.01952 -0.02080 2.06675 A8 2.16489 0.00091 0.00000 0.00720 0.00402 2.16892 A9 1.99689 0.00007 0.00000 -0.01558 -0.01689 1.98000 A10 2.08832 0.00074 0.00000 -0.01470 -0.01498 2.07334 A11 2.17729 -0.00067 0.00000 0.00964 0.00764 2.18493 A12 2.00288 0.00058 0.00000 -0.00743 -0.00774 1.99514 A13 1.82419 0.00003 0.00000 -0.02054 -0.02010 1.80409 A14 1.91410 -0.00100 0.00000 0.01729 0.01763 1.93173 A15 1.99859 0.00096 0.00000 -0.01900 -0.02027 1.97832 A16 1.89891 0.00232 0.00000 0.00202 0.00179 1.90069 A17 1.88937 -0.00209 0.00000 0.00146 0.00131 1.89069 A18 1.93335 -0.00010 0.00000 0.01708 0.01746 1.95080 A19 2.16053 0.00327 0.00000 -0.03163 -0.03097 2.12955 A20 1.99617 -0.00003 0.00000 -0.01705 -0.01830 1.97787 A21 1.91982 0.00080 0.00000 0.01496 0.01541 1.93523 A22 1.81937 -0.00149 0.00000 -0.01894 -0.01858 1.80079 A23 1.92637 -0.00088 0.00000 0.01505 0.01534 1.94171 A24 1.90877 0.00027 0.00000 0.00204 0.00204 1.91081 A25 1.88783 0.00141 0.00000 0.00285 0.00262 1.89045 A26 2.15453 0.00489 0.00000 -0.02379 -0.02313 2.13141 A27 1.88869 -0.00190 0.00000 0.00056 0.00020 1.88890 A28 2.16688 -0.00610 0.00000 -0.04609 -0.04731 2.11957 A29 2.20006 0.00512 0.00000 0.02369 0.02005 2.22011 A30 1.87029 0.00286 0.00000 -0.01037 -0.01111 1.85918 A31 2.18362 -0.00680 0.00000 -0.03509 -0.03573 2.14790 A32 1.87333 0.00314 0.00000 -0.00230 -0.00213 1.87119 A33 2.20527 0.00460 0.00000 0.02454 0.02326 2.22853 A34 1.43006 0.00529 0.00000 0.00806 0.00815 1.43821 A35 1.66682 -0.00237 0.00000 -0.02411 -0.02396 1.64286 A36 1.59417 0.00167 0.00000 0.01429 0.01450 1.60867 A37 1.89471 -0.00226 0.00000 0.00667 0.00720 1.90191 A38 2.03089 0.00104 0.00000 -0.00490 -0.00516 2.02572 A39 2.35752 0.00117 0.00000 -0.00174 -0.00201 2.35551 A40 1.54558 0.00239 0.00000 0.00784 0.00755 1.55312 A41 1.67758 -0.00416 0.00000 -0.01921 -0.01912 1.65847 A42 1.50008 0.00506 0.00000 0.00842 0.00861 1.50869 A43 1.89738 -0.00174 0.00000 0.00485 0.00504 1.90242 A44 2.02086 0.00067 0.00000 -0.00654 -0.00658 2.01428 A45 2.36484 0.00102 0.00000 0.00175 0.00159 2.36643 D1 0.03240 0.00018 0.00000 0.01164 0.01145 0.04386 D2 3.04869 0.00166 0.00000 -0.02898 -0.02931 3.01938 D3 -3.00996 -0.00165 0.00000 0.04246 0.04252 -2.96744 D4 0.00633 -0.00017 0.00000 0.00183 0.00175 0.00808 D5 -3.06251 -0.00014 0.00000 0.01951 0.01950 -3.04301 D6 0.27243 -0.00442 0.00000 0.10174 0.10136 0.37379 D7 -0.02064 0.00164 0.00000 -0.01019 -0.01004 -0.03067 D8 -2.96889 -0.00264 0.00000 0.07205 0.07183 -2.89706 D9 3.10015 -0.00114 0.00000 -0.00559 -0.00553 3.09462 D10 -0.33386 0.00440 0.00000 -0.12613 -0.12572 -0.45958 D11 0.08423 -0.00256 0.00000 0.03354 0.03318 0.11740 D12 2.93341 0.00299 0.00000 -0.08700 -0.08701 2.84640 D13 2.38118 -0.00669 0.00000 0.09906 0.09925 2.48043 D14 -1.86883 -0.00444 0.00000 0.09863 0.09870 -1.77012 D15 0.31693 -0.00466 0.00000 0.12102 0.12075 0.43768 D16 -1.03925 -0.00137 0.00000 -0.01673 -0.01649 -1.05574 D17 0.99393 0.00088 0.00000 -0.01716 -0.01704 0.97689 D18 -3.10349 0.00066 0.00000 0.00523 0.00500 -3.09849 D19 -0.26462 0.00379 0.00000 -0.09816 -0.09785 -0.36247 D20 1.91461 0.00324 0.00000 -0.07896 -0.07900 1.83561 D21 -2.34814 0.00446 0.00000 -0.07880 -0.07890 -2.42704 D22 3.06190 -0.00032 0.00000 -0.01866 -0.01839 3.04352 D23 -1.04206 -0.00087 0.00000 0.00053 0.00046 -1.04159 D24 0.97838 0.00035 0.00000 0.00070 0.00057 0.97895 D25 -0.68984 -0.00350 0.00000 0.04249 0.04285 -0.64699 D26 -2.73352 -0.00345 0.00000 0.03218 0.03205 -2.70146 D27 1.44743 -0.00345 0.00000 0.00954 0.00907 1.45650 D28 -0.02232 0.00094 0.00000 -0.00970 -0.00959 -0.03191 D29 -2.19807 0.00060 0.00000 -0.02883 -0.02845 -2.22652 D30 2.01022 -0.00077 0.00000 -0.04271 -0.04245 1.96777 D31 -2.04927 0.00174 0.00000 0.02619 0.02602 -2.02326 D32 2.05816 0.00140 0.00000 0.00706 0.00715 2.06531 D33 -0.01673 0.00003 0.00000 -0.00681 -0.00685 -0.02358 D34 2.15329 0.00026 0.00000 0.01275 0.01249 2.16578 D35 -0.02246 -0.00008 0.00000 -0.00638 -0.00638 -0.02884 D36 -2.09735 -0.00145 0.00000 -0.02026 -0.02038 -2.11773 D37 -1.88744 -0.00103 0.00000 -0.00271 -0.00275 -1.89019 D38 -0.00219 -0.00275 0.00000 0.00732 0.00769 0.00550 D39 2.36347 -0.00160 0.00000 0.00470 0.00475 2.36822 D40 0.88114 -0.00090 0.00000 -0.03762 -0.03813 0.84301 D41 -1.26068 -0.00014 0.00000 -0.00751 -0.00713 -1.26781 D42 2.92387 -0.00008 0.00000 -0.02863 -0.02859 2.89528 D43 1.71921 0.00118 0.00000 0.00311 0.00290 1.72211 D44 -0.17736 0.00272 0.00000 -0.00240 -0.00269 -0.18005 D45 -2.53976 0.00131 0.00000 -0.00469 -0.00482 -2.54458 D46 1.64910 -0.00409 0.00000 -0.00514 -0.00486 1.64424 D47 0.02370 -0.00359 0.00000 0.01864 0.01878 0.04248 D48 -3.10717 0.00028 0.00000 0.01583 0.01630 -3.09087 D49 -1.68747 0.00632 0.00000 0.00761 0.00752 -1.67995 D50 -0.01246 0.00272 0.00000 -0.00997 -0.01005 -0.02251 D51 3.11573 -0.00042 0.00000 -0.00603 -0.00610 3.10963 D52 -0.07939 0.00061 0.00000 -0.02716 -0.02598 -0.10538 D53 2.85470 0.00598 0.00000 -0.08590 -0.08257 2.77214 D54 -2.91587 -0.00666 0.00000 0.07244 0.07008 -2.84579 D55 0.01822 -0.00129 0.00000 0.01370 0.01350 0.03172 D56 1.97352 -0.00659 0.00000 0.09658 0.09787 2.07139 D57 -2.85544 -0.00190 0.00000 0.09760 0.09884 -2.75660 D58 0.27253 -0.00682 0.00000 0.10116 0.10199 0.37452 D59 -1.48062 -0.00167 0.00000 -0.02129 -0.02113 -1.50176 D60 -0.02640 0.00302 0.00000 -0.02027 -0.02016 -0.04656 D61 3.10157 -0.00191 0.00000 -0.01671 -0.01702 3.08456 D62 1.57608 0.00012 0.00000 -0.00052 -0.00073 1.57535 D63 -0.00425 -0.00080 0.00000 -0.00286 -0.00271 -0.00696 D64 -3.12863 0.00324 0.00000 -0.00784 -0.00773 -3.13636 D65 -1.77632 0.00384 0.00000 -0.06937 -0.06999 -1.84631 D66 2.92654 0.00291 0.00000 -0.07171 -0.07196 2.85458 D67 -0.19784 0.00695 0.00000 -0.07669 -0.07699 -0.27483 Item Value Threshold Converged? Maximum Force 0.047499 0.000450 NO RMS Force 0.007529 0.000300 NO Maximum Displacement 0.107028 0.001800 NO RMS Displacement 0.034112 0.001200 NO Predicted change in Energy=-1.024332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310688 0.681811 0.235283 2 6 0 1.311924 -0.710743 0.251903 3 6 0 0.090448 -1.361183 0.047229 4 6 0 0.095700 1.339805 0.070814 5 1 0 2.252779 1.248796 0.226587 6 1 0 2.250585 -1.281708 0.264381 7 1 0 0.082144 -2.467579 0.012410 8 1 0 0.096422 2.439455 -0.038200 9 6 0 -1.243168 -0.766286 0.364407 10 1 0 -1.904579 -1.131171 -0.490028 11 1 0 -1.638223 -1.173720 1.327602 12 6 0 -1.242872 0.752757 0.353083 13 1 0 -1.667276 1.165601 1.302838 14 1 0 -1.879879 1.127070 -0.516945 15 8 0 -2.093987 -0.164617 -2.447665 16 6 0 0.107444 -0.816635 -1.902542 17 1 0 1.040611 -1.372716 -2.009300 18 6 0 0.078552 0.604625 -1.968326 19 1 0 0.978190 1.214874 -2.030577 20 8 0 -1.892934 2.055134 -2.488606 21 8 0 -1.792972 -2.375771 -2.392680 22 6 0 -1.265105 -1.284905 -2.246633 23 6 0 -1.306351 0.999012 -2.304600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392654 0.000000 3 C 2.387085 1.398917 0.000000 4 C 1.391474 2.390970 2.701096 0.000000 5 H 1.099584 2.173855 3.394089 2.164611 0.000000 6 H 2.177076 1.098745 2.172479 3.399018 2.530787 7 H 3.387868 2.157820 1.106975 3.807856 4.309173 8 H 2.153729 3.389005 3.801603 1.105041 2.477430 9 C 2.938679 2.558170 1.494334 2.512843 4.037474 10 H 3.761771 3.327629 2.078866 3.228217 4.843699 11 H 3.651333 3.174089 2.159352 3.302092 4.713886 12 C 2.557259 2.946023 2.517942 1.488649 3.532936 13 H 3.200312 3.674338 3.324272 2.157849 4.065965 14 H 3.308144 3.762484 3.223645 2.072107 4.200776 15 O 4.416612 4.380200 3.525340 3.660704 5.295634 16 C 2.874618 2.470550 2.024457 2.923099 3.660828 17 H 3.054861 2.371678 2.265447 3.546477 3.652515 18 C 2.525868 2.860213 2.815494 2.167690 3.155926 19 H 2.351347 3.004845 3.426578 2.282596 2.592396 20 O 4.423661 5.042973 4.694197 3.319185 5.020895 21 O 5.087996 4.405283 3.244968 4.841631 6.030436 22 C 4.081983 3.635027 2.665547 3.756521 4.991189 23 C 3.660672 4.039101 3.612848 2.779295 4.374553 6 7 8 9 10 6 H 0.000000 7 H 2.484334 0.000000 8 H 4.310339 4.907316 0.000000 9 C 3.532983 2.185121 3.497623 0.000000 10 H 4.225776 2.446529 4.117952 1.140467 0.000000 11 H 4.032980 2.522591 4.234318 1.117952 1.837535 12 C 4.043656 3.498898 2.189010 1.519085 2.167459 13 H 4.734696 4.233872 2.555723 2.189225 2.923328 14 H 4.844937 4.129317 2.420189 2.183342 2.258537 15 O 5.241984 4.011379 4.169485 2.998941 2.191449 16 C 3.083001 2.528497 3.752068 2.639270 2.478380 17 H 2.577197 2.490922 4.394243 3.349311 3.322751 18 C 3.641560 3.655376 2.663139 3.011309 3.021782 19 H 3.621980 4.305480 2.499336 3.820389 4.023380 20 O 5.990175 5.532716 3.179580 4.064762 3.761249 21 O 4.960575 3.051057 5.683291 3.239484 2.276307 22 C 4.320332 2.883934 4.538919 2.662138 1.875693 23 C 4.945012 4.394737 3.029722 3.200604 2.861509 11 12 13 14 15 11 H 0.000000 12 C 2.194835 0.000000 13 H 2.339633 1.119193 0.000000 14 H 2.958782 1.141420 1.832565 0.000000 15 O 3.934292 3.067599 4.002229 2.332804 0.000000 16 C 3.688996 3.061730 4.165736 3.106014 2.359786 17 H 4.283767 3.913155 4.974531 4.123750 3.387827 18 C 4.119827 2.675266 3.750083 2.492971 2.354023 19 H 4.881431 3.290670 4.255887 3.235328 3.393410 20 O 5.005379 3.192799 3.900928 2.179201 2.229213 21 O 3.912720 4.198752 5.119958 3.974397 2.232227 22 C 3.595377 3.303193 4.331913 3.031071 1.408015 23 C 4.245444 2.669823 3.629274 1.881766 1.412398 16 17 18 19 20 16 C 0.000000 17 H 1.091523 0.000000 18 C 1.423075 2.199344 0.000000 19 H 2.213961 2.588431 1.088866 0.000000 20 O 3.548527 4.537132 2.502283 3.026413 0.000000 21 O 2.506536 3.030229 3.544776 4.550076 4.433071 22 C 1.490492 2.319560 2.335207 3.365702 3.407137 23 C 2.336032 3.349706 1.478708 2.311020 1.222019 21 22 23 21 O 0.000000 22 C 1.220640 0.000000 23 C 3.410824 2.285025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347537 0.538888 -0.559049 2 6 0 2.233969 -0.848595 -0.520643 3 6 0 1.209177 -1.392354 0.261084 4 6 0 1.475853 1.295206 0.218351 5 1 0 3.020642 1.032298 -1.274982 6 1 0 2.816928 -1.489065 -1.196808 7 1 0 1.077226 -2.491424 0.266281 8 1 0 1.495717 2.395900 0.122463 9 6 0 0.609043 -0.715842 1.450709 10 1 0 -0.497202 -0.982768 1.375621 11 1 0 1.021301 -1.143479 2.397802 12 6 0 0.739058 0.797177 1.412159 13 1 0 1.196434 1.189204 2.355406 14 1 0 -0.295208 1.265221 1.293559 15 8 0 -1.983941 0.099639 0.183795 16 6 0 -0.172554 -0.746223 -1.069991 17 1 0 0.319876 -1.365020 -1.822338 18 6 0 -0.111185 0.674597 -1.121437 19 1 0 0.497934 1.217199 -1.842676 20 8 0 -1.678276 2.296663 -0.037671 21 8 0 -1.943777 -2.127730 0.042183 22 6 0 -1.384623 -1.089600 -0.273407 23 6 0 -1.247225 1.190639 -0.327905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395184 0.9560882 0.7135669 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 477.9992454398 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) = -0.152477273804E-01 A.U. after 15 cycles Convg = 0.4594D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229236 -0.003785085 0.015651281 2 6 0.001159681 0.005779698 0.013974428 3 6 -0.000463212 -0.006136642 0.004156717 4 6 -0.000247862 0.004199858 0.000131544 5 1 0.000215007 -0.000245538 0.001302533 6 1 0.000247528 0.000231244 0.001444623 7 1 0.000317234 0.000340358 -0.002067278 8 1 -0.000040239 -0.000255130 -0.001512186 9 6 0.003779590 0.001962427 -0.001818803 10 1 -0.012034196 0.001366966 0.027021014 11 1 0.000575837 0.000894985 0.000751495 12 6 0.004476855 -0.000361304 0.000892303 13 1 0.000897988 -0.000370149 0.000675948 14 1 -0.011315180 -0.002054437 0.026206965 15 8 -0.001218667 0.000545092 -0.007524273 16 6 0.001127714 0.005703506 -0.001939941 17 1 -0.002957977 -0.007507528 -0.015338830 18 6 0.001223458 -0.004265990 0.002857271 19 1 -0.002902535 0.005456555 -0.016318551 20 8 -0.000122162 0.003483688 -0.004789311 21 8 -0.000251509 -0.003507380 -0.003074263 22 6 0.008304372 -0.003640356 -0.019886205 23 6 0.006999041 0.002165163 -0.020796481 ------------------------------------------------------------------- Cartesian Forces: Max 0.027021014 RMS 0.007679129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028748972 RMS 0.004210392 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07440 0.00908 0.01397 0.01525 0.01764 Eigenvalues --- 0.01973 0.02054 0.02346 0.02519 0.02839 Eigenvalues --- 0.03108 0.03449 0.03734 0.04129 0.04323 Eigenvalues --- 0.04617 0.05069 0.05884 0.05976 0.06410 Eigenvalues --- 0.06457 0.07933 0.09085 0.10363 0.10545 Eigenvalues --- 0.10883 0.11405 0.11532 0.12785 0.13267 Eigenvalues --- 0.14612 0.14797 0.15659 0.17040 0.19005 Eigenvalues --- 0.20995 0.22854 0.23619 0.26247 0.26572 Eigenvalues --- 0.27703 0.30456 0.32697 0.34198 0.35233 Eigenvalues --- 0.35906 0.36249 0.36802 0.37268 0.38942 Eigenvalues --- 0.40073 0.41422 0.42772 0.44669 0.45101 Eigenvalues --- 0.52124 0.52978 0.57323 0.71221 0.73232 Eigenvalues --- 0.85087 1.21697 1.22981 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.25163 -0.24742 -0.23513 -0.21953 -0.21832 D6 D13 D19 D14 R7 1 -0.20911 -0.20842 0.19590 -0.19233 0.18807 RFO step: Lambda0=1.430916384D-03 Lambda=-2.77581212D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02676129 RMS(Int)= 0.00041309 Iteration 2 RMS(Cart)= 0.00048289 RMS(Int)= 0.00015945 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 0.00145 0.00000 -0.00256 -0.00252 2.62921 R2 2.62951 0.00090 0.00000 0.00330 0.00331 2.63282 R3 2.07791 0.00005 0.00000 0.00029 0.00029 2.07821 R4 4.44340 0.01596 0.00000 0.11613 0.11612 4.55952 R5 2.64357 0.00111 0.00000 0.00435 0.00438 2.64795 R6 2.07633 0.00011 0.00000 0.00053 0.00053 2.07686 R7 4.48182 0.01675 0.00000 0.11853 0.11856 4.60038 R8 2.09188 -0.00028 0.00000 -0.00178 -0.00178 2.09010 R9 2.82388 0.00054 0.00000 0.00075 0.00076 2.82464 R10 2.08822 -0.00010 0.00000 -0.00150 -0.00150 2.08672 R11 2.81314 0.00042 0.00000 0.00040 0.00037 2.81351 R12 2.15517 0.00330 0.00000 -0.00914 -0.00913 2.14604 R13 2.11262 0.00012 0.00000 0.00167 0.00167 2.11430 R14 2.87065 0.00061 0.00000 -0.00159 -0.00173 2.86893 R15 3.54455 0.02875 0.00000 0.16899 0.16902 3.71357 R16 2.11497 0.00010 0.00000 0.00141 0.00141 2.11638 R17 2.15697 0.00341 0.00000 -0.01026 -0.01035 2.14662 R18 3.55602 0.02828 0.00000 0.16449 0.16443 3.72045 R19 2.66076 0.00301 0.00000 -0.00042 -0.00037 2.66039 R20 2.66905 0.00238 0.00000 0.00139 0.00141 2.67046 R21 2.06268 0.00049 0.00000 -0.00037 -0.00037 2.06231 R22 2.68922 -0.00019 0.00000 0.00205 0.00210 2.69132 R23 2.81662 0.00082 0.00000 0.00061 0.00062 2.81724 R24 2.05766 0.00055 0.00000 -0.00115 -0.00115 2.05651 R25 2.79435 0.00140 0.00000 0.00224 0.00226 2.79662 R26 2.30928 0.00379 0.00000 -0.00083 -0.00083 2.30845 R27 2.30668 0.00361 0.00000 -0.00010 -0.00010 2.30658 A1 2.06579 0.00122 0.00000 0.00232 0.00199 2.06779 A2 2.11173 -0.00104 0.00000 -0.00249 -0.00235 2.10938 A3 2.09825 -0.00010 0.00000 -0.00071 -0.00057 2.09769 A4 2.05150 0.00189 0.00000 0.00441 0.00411 2.05561 A5 2.11824 -0.00137 0.00000 -0.00376 -0.00362 2.11462 A6 2.10132 -0.00038 0.00000 -0.00139 -0.00124 2.10008 A7 2.06675 0.00136 0.00000 0.00211 0.00212 2.06886 A8 2.16892 -0.00354 0.00000 -0.02362 -0.02407 2.14485 A9 1.98000 0.00221 0.00000 0.01077 0.01070 1.99069 A10 2.07334 0.00145 0.00000 0.00509 0.00508 2.07843 A11 2.18493 -0.00326 0.00000 -0.02104 -0.02155 2.16337 A12 1.99514 0.00166 0.00000 0.00822 0.00818 2.00331 A13 1.80409 0.00097 0.00000 0.01278 0.01294 1.81703 A14 1.93173 -0.00117 0.00000 -0.00658 -0.00652 1.92522 A15 1.97832 0.00164 0.00000 0.00378 0.00355 1.98187 A16 1.90069 0.00006 0.00000 -0.00544 -0.00538 1.89532 A17 1.89069 -0.00055 0.00000 0.00019 -0.00002 1.89066 A18 1.95080 -0.00085 0.00000 -0.00374 -0.00366 1.94715 A19 2.12955 -0.00160 0.00000 -0.03905 -0.03916 2.09039 A20 1.97787 0.00171 0.00000 0.00312 0.00287 1.98074 A21 1.93523 -0.00097 0.00000 -0.00585 -0.00580 1.92943 A22 1.80079 0.00008 0.00000 0.01067 0.01093 1.81172 A23 1.94171 -0.00085 0.00000 -0.00163 -0.00151 1.94020 A24 1.91081 0.00004 0.00000 -0.00142 -0.00169 1.90912 A25 1.89045 0.00003 0.00000 -0.00437 -0.00432 1.88614 A26 2.13141 -0.00059 0.00000 -0.03276 -0.03301 2.09839 A27 1.88890 0.00018 0.00000 0.00075 0.00071 1.88960 A28 2.11957 0.00179 0.00000 0.01217 0.01157 2.13114 A29 2.22011 -0.00291 0.00000 -0.02857 -0.02872 2.19138 A30 1.85918 0.00111 0.00000 0.00112 0.00111 1.86029 A31 2.14790 0.00162 0.00000 0.01180 0.01121 2.15911 A32 1.87119 0.00045 0.00000 -0.00143 -0.00144 1.86975 A33 2.22853 -0.00236 0.00000 -0.02139 -0.02169 2.20684 A34 1.43821 0.00310 0.00000 0.00499 0.00501 1.44322 A35 1.64286 -0.00321 0.00000 -0.00967 -0.00969 1.63317 A36 1.60867 0.00219 0.00000 0.00388 0.00384 1.61251 A37 1.90191 -0.00100 0.00000 -0.00046 -0.00043 1.90148 A38 2.02572 0.00072 0.00000 0.00137 0.00138 2.02711 A39 2.35551 0.00027 0.00000 -0.00089 -0.00093 2.35458 A40 1.55312 0.00154 0.00000 0.00107 0.00093 1.55406 A41 1.65847 -0.00397 0.00000 -0.01250 -0.01246 1.64601 A42 1.50869 0.00419 0.00000 0.00863 0.00863 1.51732 A43 1.90242 -0.00069 0.00000 -0.00007 -0.00004 1.90239 A44 2.01428 0.00043 0.00000 0.00032 0.00036 2.01464 A45 2.36643 0.00024 0.00000 -0.00022 -0.00029 2.36614 D1 0.04386 -0.00007 0.00000 -0.00115 -0.00118 0.04268 D2 3.01938 0.00083 0.00000 -0.00631 -0.00637 3.01301 D3 -2.96744 -0.00080 0.00000 0.00663 0.00665 -2.96079 D4 0.00808 0.00011 0.00000 0.00147 0.00146 0.00955 D5 -3.04301 0.00002 0.00000 0.01293 0.01301 -3.03000 D6 0.37379 0.00036 0.00000 0.04643 0.04646 0.42024 D7 -0.03067 0.00066 0.00000 0.00507 0.00510 -0.02558 D8 -2.89706 0.00101 0.00000 0.03857 0.03854 -2.85852 D9 3.09462 -0.00039 0.00000 -0.01277 -0.01288 3.08174 D10 -0.45958 0.00026 0.00000 -0.04134 -0.04134 -0.50091 D11 0.11740 -0.00118 0.00000 -0.00742 -0.00749 0.10991 D12 2.84640 -0.00054 0.00000 -0.03598 -0.03595 2.81045 D13 2.48043 0.00030 0.00000 0.04881 0.04867 2.52910 D14 -1.77012 0.00037 0.00000 0.04641 0.04641 -1.72372 D15 0.43768 -0.00044 0.00000 0.03900 0.03898 0.47666 D16 -1.05574 0.00082 0.00000 0.02016 0.02002 -1.03572 D17 0.97689 0.00089 0.00000 0.01776 0.01775 0.99464 D18 -3.09849 0.00008 0.00000 0.01035 0.01032 -3.08817 D19 -0.36247 -0.00043 0.00000 -0.04452 -0.04452 -0.40699 D20 1.83561 -0.00102 0.00000 -0.04901 -0.04899 1.78662 D21 -2.42704 -0.00137 0.00000 -0.05095 -0.05074 -2.47778 D22 3.04352 -0.00012 0.00000 -0.01215 -0.01219 3.03133 D23 -1.04159 -0.00070 0.00000 -0.01664 -0.01666 -1.05825 D24 0.97895 -0.00106 0.00000 -0.01858 -0.01841 0.96054 D25 -0.64699 -0.00178 0.00000 0.00351 0.00361 -0.64338 D26 -2.70146 -0.00096 0.00000 0.00696 0.00693 -2.69454 D27 1.45650 0.00037 0.00000 0.01466 0.01459 1.47109 D28 -0.03191 0.00023 0.00000 0.00146 0.00146 -0.03044 D29 -2.22652 0.00088 0.00000 0.00820 0.00822 -2.21830 D30 1.96777 0.00135 0.00000 0.01558 0.01562 1.98339 D31 -2.02326 -0.00153 0.00000 -0.01639 -0.01639 -2.03965 D32 2.06531 -0.00088 0.00000 -0.00965 -0.00963 2.05568 D33 -0.02358 -0.00041 0.00000 -0.00226 -0.00224 -0.02582 D34 2.16578 -0.00073 0.00000 -0.00748 -0.00751 2.15827 D35 -0.02884 -0.00008 0.00000 -0.00074 -0.00074 -0.02958 D36 -2.11773 0.00039 0.00000 0.00664 0.00665 -2.11108 D37 -1.89019 -0.00054 0.00000 -0.00609 -0.00597 -1.89616 D38 0.00550 -0.00108 0.00000 -0.00527 -0.00516 0.00034 D39 2.36822 -0.00091 0.00000 -0.00685 -0.00679 2.36143 D40 0.84301 0.00016 0.00000 -0.01542 -0.01553 0.82748 D41 -1.26781 -0.00189 0.00000 -0.02426 -0.02414 -1.29195 D42 2.89528 -0.00090 0.00000 -0.01871 -0.01864 2.87664 D43 1.72211 0.00132 0.00000 0.01482 0.01465 1.73676 D44 -0.18005 0.00192 0.00000 0.01494 0.01473 -0.16532 D45 -2.54458 0.00143 0.00000 0.01464 0.01453 -2.53005 D46 1.64424 -0.00328 0.00000 -0.00499 -0.00508 1.63916 D47 0.04248 -0.00103 0.00000 0.00355 0.00348 0.04596 D48 -3.09087 0.00060 0.00000 0.00163 0.00151 -3.08935 D49 -1.67995 0.00432 0.00000 0.00804 0.00811 -1.67185 D50 -0.02251 0.00065 0.00000 -0.00481 -0.00475 -0.02726 D51 3.10963 -0.00103 0.00000 -0.00202 -0.00189 3.10774 D52 -0.10538 0.00011 0.00000 -0.00014 -0.00012 -0.10549 D53 2.77214 -0.00136 0.00000 -0.04391 -0.04448 2.72765 D54 -2.84579 0.00091 0.00000 0.04180 0.04237 -2.80342 D55 0.03172 -0.00056 0.00000 -0.00197 -0.00200 0.02972 D56 2.07139 -0.00181 0.00000 0.02919 0.02892 2.10031 D57 -2.75660 0.00035 0.00000 0.03119 0.03094 -2.72567 D58 0.37452 -0.00172 0.00000 0.03366 0.03345 0.40796 D59 -1.50176 -0.00116 0.00000 -0.00292 -0.00287 -1.50463 D60 -0.04656 0.00100 0.00000 -0.00092 -0.00086 -0.04742 D61 3.08456 -0.00106 0.00000 0.00154 0.00165 3.08621 D62 1.57535 0.00019 0.00000 0.00105 0.00089 1.57624 D63 -0.00696 -0.00001 0.00000 0.00423 0.00421 -0.00275 D64 -3.13636 0.00215 0.00000 0.00063 0.00051 -3.13585 D65 -1.84631 -0.00055 0.00000 -0.03855 -0.03838 -1.88468 D66 2.85458 -0.00074 0.00000 -0.03537 -0.03506 2.81951 D67 -0.27483 0.00142 0.00000 -0.03897 -0.03876 -0.31358 Item Value Threshold Converged? Maximum Force 0.028749 0.000450 NO RMS Force 0.004210 0.000300 NO Maximum Displacement 0.099423 0.001800 NO RMS Displacement 0.026765 0.001200 NO Predicted change in Energy=-1.216270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302531 0.681165 0.256235 2 6 0 1.301808 -0.710056 0.272692 3 6 0 0.085132 -1.365249 0.040583 4 6 0 0.092320 1.343818 0.062937 5 1 0 2.246789 1.244868 0.262674 6 1 0 2.241732 -1.278894 0.301455 7 1 0 0.080624 -2.470276 -0.006369 8 1 0 0.094720 2.441364 -0.058494 9 6 0 -1.239153 -0.764644 0.386669 10 1 0 -1.931358 -1.127137 -0.437415 11 1 0 -1.605358 -1.168698 1.363618 12 6 0 -1.238175 0.753488 0.375908 13 1 0 -1.633971 1.164949 1.339399 14 1 0 -1.904310 1.124983 -0.465891 15 8 0 -2.086823 -0.166895 -2.485216 16 6 0 0.109294 -0.816007 -1.916764 17 1 0 1.031420 -1.384064 -2.050882 18 6 0 0.080370 0.606426 -1.981222 19 1 0 0.971116 1.225157 -2.070955 20 8 0 -1.887414 2.053528 -2.527149 21 8 0 -1.782544 -2.378307 -2.428419 22 6 0 -1.258787 -1.286252 -2.277005 23 6 0 -1.301821 0.998642 -2.335955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391319 0.000000 3 C 2.390895 1.401233 0.000000 4 C 1.393228 2.392751 2.709169 0.000000 5 H 1.099739 2.171363 3.396292 2.165970 0.000000 6 H 2.173931 1.099028 2.174037 3.399336 2.524065 7 H 3.390221 2.160449 1.106033 3.814742 4.308938 8 H 2.157814 3.390899 3.807914 1.104245 2.483174 9 C 2.927034 2.544101 1.494735 2.514604 4.025581 10 H 3.769502 3.336400 2.086003 3.232839 4.855249 11 H 3.619960 3.138803 2.155646 3.299488 4.677223 12 C 2.544551 2.933279 2.520443 1.488844 3.521257 13 H 3.167070 3.643117 3.323272 2.154397 4.028154 14 H 3.316966 3.767235 3.227328 2.077035 4.216254 15 O 4.441000 4.402715 3.540212 3.677499 5.322045 16 C 2.896077 2.495402 2.033090 2.929906 3.683210 17 H 3.108289 2.434418 2.295657 3.576518 3.706878 18 C 2.550583 2.881868 2.824043 2.173126 3.183716 19 H 2.412794 3.057301 3.457421 2.310813 2.659615 20 O 4.450433 5.064350 4.708739 3.336402 5.052591 21 O 5.107389 4.426318 3.257372 4.855531 6.050199 22 C 4.104678 3.659180 2.680218 3.770687 5.014538 23 C 3.688209 4.062459 3.627610 2.795971 4.405239 6 7 8 9 10 6 H 0.000000 7 H 2.486873 0.000000 8 H 4.310400 4.911937 0.000000 9 C 3.519698 2.192139 3.500838 0.000000 10 H 4.240712 2.457212 4.121016 1.135634 0.000000 11 H 3.992548 2.532490 4.236179 1.118837 1.830772 12 C 4.030617 3.504001 2.194138 1.518170 2.163042 13 H 4.697954 4.238607 2.563535 2.187899 2.915333 14 H 4.853567 4.132433 2.427952 2.177149 2.252463 15 O 5.266732 4.018466 4.177455 3.053452 2.267096 16 C 3.111600 2.527258 3.750180 2.669597 2.539593 17 H 2.647528 2.502779 4.413719 3.388338 3.383391 18 C 3.665588 3.655973 2.657835 3.037743 3.071747 19 H 3.676012 4.325704 2.509428 3.858044 4.077510 20 O 6.012977 5.540064 3.189598 4.105200 3.805989 21 O 4.985551 3.057152 5.689455 3.289970 2.356197 22 C 4.347659 2.889934 4.544105 2.714335 1.965136 23 C 4.969897 4.401308 3.036215 3.244346 2.918854 11 12 13 14 15 11 H 0.000000 12 C 2.192075 0.000000 13 H 2.333948 1.119941 0.000000 14 H 2.949143 1.135944 1.825856 0.000000 15 O 4.006113 3.123034 4.075115 2.404150 0.000000 16 C 3.718242 3.087933 4.191151 3.150726 2.359537 17 H 4.319467 3.950886 5.009569 4.174449 3.375438 18 C 4.144961 2.704857 3.778550 2.550311 2.355581 19 H 4.915796 3.330252 4.291924 3.294592 3.385323 20 O 5.059680 3.246438 3.975424 2.260811 2.229753 21 O 3.984230 4.238954 5.174281 4.017385 2.232970 22 C 3.658971 3.346477 4.384920 3.083972 1.407819 23 C 4.298411 2.723665 3.694077 1.968780 1.413147 16 17 18 19 20 16 C 0.000000 17 H 1.091326 0.000000 18 C 1.424187 2.207124 0.000000 19 H 2.221005 2.609995 1.088259 0.000000 20 O 3.548753 4.534695 2.502862 3.010898 0.000000 21 O 2.506317 3.008230 3.546698 4.549217 4.434175 22 C 1.490821 2.303420 2.337318 3.364832 3.407620 23 C 2.336647 3.347024 1.479906 2.299516 1.221580 21 22 23 21 O 0.000000 22 C 1.220587 0.000000 23 C 3.412247 2.286060 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350304 0.543057 -0.581725 2 6 0 2.238954 -0.843222 -0.541712 3 6 0 1.214335 -1.393778 0.239632 4 6 0 1.475956 1.302326 0.192944 5 1 0 3.019378 1.034627 -1.302921 6 1 0 2.821680 -1.480371 -1.221663 7 1 0 1.078057 -2.491374 0.235111 8 1 0 1.483189 2.401647 0.089032 9 6 0 0.667138 -0.716805 1.454751 10 1 0 -0.436887 -0.982736 1.446246 11 1 0 1.130018 -1.144587 2.379166 12 6 0 0.794198 0.795533 1.415656 13 1 0 1.299948 1.182781 2.336809 14 1 0 -0.241183 1.259577 1.360712 15 8 0 -1.997576 0.094662 0.203997 16 6 0 -0.197696 -0.743732 -1.070735 17 1 0 0.250659 -1.370068 -1.843828 18 6 0 -0.139074 0.678381 -1.120391 19 1 0 0.427523 1.233839 -1.865200 20 8 0 -1.702708 2.293454 -0.019981 21 8 0 -1.952774 -2.132998 0.056768 22 6 0 -1.401067 -1.092106 -0.262600 23 6 0 -1.271035 1.189633 -0.315775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351807 0.9418590 0.7062429 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 476.5607982702 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) = -0.278465598742E-01 A.U. after 14 cycles Convg = 0.6772D-08 -V/T = 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002384714 -0.003571566 0.012044477 2 6 0.001322072 0.004877066 0.010116868 3 6 0.000285397 -0.002497943 0.001976813 4 6 -0.000187203 0.001143199 -0.001740949 5 1 0.000155848 -0.000196809 0.001229985 6 1 0.000128879 0.000159517 0.001324898 7 1 -0.000122797 0.000334800 -0.002092497 8 1 -0.000168041 -0.000318600 -0.001664851 9 6 0.003172020 0.000032982 -0.003186966 10 1 -0.010404677 0.000681472 0.020232085 11 1 0.000679989 0.000885417 0.000754991 12 6 0.004044197 0.000970197 -0.000624786 13 1 0.000979746 -0.000487281 0.000730672 14 1 -0.010313249 -0.001151857 0.019409246 15 8 -0.000579465 0.000505112 -0.004965946 16 6 0.000246641 0.003875867 0.001888851 17 1 -0.002061349 -0.005851566 -0.011781990 18 6 -0.000340181 -0.002699074 0.006055728 19 1 -0.001967800 0.004330818 -0.013164064 20 8 0.000022725 0.002338886 -0.002750314 21 8 -0.000181480 -0.002141185 -0.001698879 22 6 0.006917527 -0.001719934 -0.015724631 23 6 0.005986487 0.000500484 -0.016368740 ------------------------------------------------------------------- Cartesian Forces: Max 0.020232085 RMS 0.005952152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019897446 RMS 0.002945720 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07549 0.00893 0.01397 0.01494 0.01765 Eigenvalues --- 0.01984 0.02059 0.02337 0.02518 0.02824 Eigenvalues --- 0.03101 0.03446 0.03470 0.03863 0.04272 Eigenvalues --- 0.04600 0.05053 0.05879 0.05965 0.06408 Eigenvalues --- 0.06454 0.07889 0.08885 0.10308 0.10396 Eigenvalues --- 0.10768 0.11360 0.11518 0.12769 0.13256 Eigenvalues --- 0.14565 0.14709 0.15530 0.16915 0.18962 Eigenvalues --- 0.20918 0.22755 0.23554 0.26178 0.26412 Eigenvalues --- 0.27635 0.30409 0.32688 0.34182 0.35227 Eigenvalues --- 0.35894 0.36237 0.36785 0.37186 0.38878 Eigenvalues --- 0.40052 0.41398 0.42607 0.44581 0.45022 Eigenvalues --- 0.52016 0.52893 0.57172 0.71034 0.73126 Eigenvalues --- 0.85010 1.21672 1.22972 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.25186 -0.24718 -0.23307 -0.21786 -0.21684 D6 D13 D19 D14 D53 1 -0.21069 -0.20889 0.19758 -0.19404 0.18643 RFO step: Lambda0=1.075328995D-04 Lambda=-1.96169279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.02612094 RMS(Int)= 0.00036921 Iteration 2 RMS(Cart)= 0.00046343 RMS(Int)= 0.00012596 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 -0.00083 0.00000 0.00081 0.00079 2.63001 R2 2.63282 0.00137 0.00000 -0.00173 -0.00173 2.63109 R3 2.07821 0.00004 0.00000 0.00027 0.00027 2.07847 R4 4.55952 0.01061 0.00000 0.12099 0.12087 4.68039 R5 2.64795 0.00122 0.00000 -0.00257 -0.00256 2.64539 R6 2.07686 0.00006 0.00000 0.00066 0.00066 2.07752 R7 4.60038 0.01084 0.00000 0.11308 0.11314 4.71353 R8 2.09010 -0.00025 0.00000 -0.00192 -0.00192 2.08818 R9 2.82464 0.00070 0.00000 -0.00151 -0.00147 2.82316 R10 2.08672 -0.00013 0.00000 -0.00130 -0.00130 2.08542 R11 2.81351 0.00065 0.00000 -0.00059 -0.00062 2.81289 R12 2.14604 0.00229 0.00000 -0.00838 -0.00833 2.13770 R13 2.11430 0.00012 0.00000 0.00270 0.00270 2.11699 R14 2.86893 0.00065 0.00000 0.00153 0.00151 2.87044 R15 3.71357 0.01990 0.00000 0.16647 0.16653 3.88010 R16 2.11638 0.00010 0.00000 0.00212 0.00212 2.11850 R17 2.14662 0.00260 0.00000 -0.00822 -0.00824 2.13838 R18 3.72045 0.01939 0.00000 0.16065 0.16064 3.88109 R19 2.66039 0.00145 0.00000 -0.00100 -0.00097 2.65942 R20 2.67046 0.00083 0.00000 -0.00098 -0.00099 2.66947 R21 2.06231 0.00094 0.00000 0.00259 0.00257 2.06488 R22 2.69132 0.00045 0.00000 -0.00674 -0.00671 2.68461 R23 2.81724 0.00001 0.00000 -0.00038 -0.00037 2.81687 R24 2.05651 0.00093 0.00000 0.00115 0.00116 2.05767 R25 2.79662 0.00030 0.00000 0.00324 0.00322 2.79983 R26 2.30845 0.00244 0.00000 -0.00088 -0.00088 2.30758 R27 2.30658 0.00220 0.00000 -0.00021 -0.00021 2.30636 A1 2.06779 0.00061 0.00000 0.00196 0.00174 2.06953 A2 2.10938 -0.00072 0.00000 -0.00456 -0.00446 2.10492 A3 2.09769 0.00015 0.00000 0.00203 0.00212 2.09981 A4 2.05561 0.00111 0.00000 0.00521 0.00509 2.06070 A5 2.11462 -0.00092 0.00000 -0.00580 -0.00575 2.10887 A6 2.10008 -0.00011 0.00000 0.00090 0.00097 2.10104 A7 2.06886 0.00085 0.00000 0.00716 0.00720 2.07607 A8 2.14485 -0.00198 0.00000 -0.01794 -0.01806 2.12679 A9 1.99069 0.00096 0.00000 0.00845 0.00849 1.99918 A10 2.07843 0.00073 0.00000 0.00591 0.00592 2.08435 A11 2.16337 -0.00182 0.00000 -0.01782 -0.01806 2.14531 A12 2.00331 0.00080 0.00000 0.00629 0.00628 2.00960 A13 1.81703 0.00176 0.00000 0.02335 0.02342 1.84044 A14 1.92522 -0.00101 0.00000 -0.01126 -0.01129 1.91393 A15 1.98187 0.00066 0.00000 0.00386 0.00372 1.98559 A16 1.89532 -0.00038 0.00000 -0.00766 -0.00760 1.88772 A17 1.89066 -0.00048 0.00000 0.00069 0.00041 1.89108 A18 1.94715 -0.00043 0.00000 -0.00722 -0.00719 1.93996 A19 2.09039 -0.00247 0.00000 -0.04323 -0.04316 2.04724 A20 1.98074 0.00059 0.00000 0.00188 0.00171 1.98245 A21 1.92943 -0.00074 0.00000 -0.00872 -0.00871 1.92072 A22 1.81172 0.00103 0.00000 0.02093 0.02113 1.83284 A23 1.94020 -0.00040 0.00000 -0.00451 -0.00444 1.93576 A24 1.90912 0.00006 0.00000 -0.00141 -0.00175 1.90737 A25 1.88614 -0.00048 0.00000 -0.00697 -0.00690 1.87923 A26 2.09839 -0.00182 0.00000 -0.03954 -0.03962 2.05877 A27 1.88960 -0.00005 0.00000 -0.00125 -0.00128 1.88832 A28 2.13114 0.00235 0.00000 0.02265 0.02245 2.15359 A29 2.19138 -0.00315 0.00000 -0.03289 -0.03288 2.15850 A30 1.86029 0.00033 0.00000 0.00238 0.00239 1.86268 A31 2.15911 0.00210 0.00000 0.01725 0.01677 2.17588 A32 1.86975 0.00013 0.00000 -0.00144 -0.00148 1.86827 A33 2.20684 -0.00283 0.00000 -0.02694 -0.02711 2.17972 A34 1.44322 0.00237 0.00000 0.00479 0.00479 1.44801 A35 1.63317 -0.00257 0.00000 -0.00422 -0.00420 1.62897 A36 1.61251 0.00149 0.00000 -0.00084 -0.00086 1.61166 A37 1.90148 -0.00027 0.00000 -0.00022 -0.00022 1.90126 A38 2.02711 0.00024 0.00000 0.00092 0.00092 2.02802 A39 2.35458 0.00002 0.00000 -0.00068 -0.00068 2.35389 A40 1.55406 0.00132 0.00000 -0.00059 -0.00090 1.55316 A41 1.64601 -0.00311 0.00000 -0.00810 -0.00801 1.63800 A42 1.51732 0.00285 0.00000 0.00703 0.00708 1.52440 A43 1.90239 -0.00012 0.00000 0.00054 0.00058 1.90297 A44 2.01464 0.00019 0.00000 0.00235 0.00239 2.01702 A45 2.36614 -0.00008 0.00000 -0.00288 -0.00296 2.36318 D1 0.04268 -0.00007 0.00000 -0.00527 -0.00537 0.03731 D2 3.01301 0.00041 0.00000 -0.00309 -0.00316 3.00985 D3 -2.96079 -0.00041 0.00000 -0.00072 -0.00075 -2.96154 D4 0.00955 0.00007 0.00000 0.00146 0.00145 0.01100 D5 -3.03000 0.00018 0.00000 0.01488 0.01495 -3.01504 D6 0.42024 0.00115 0.00000 0.03581 0.03585 0.45609 D7 -0.02558 0.00044 0.00000 0.00982 0.00981 -0.01576 D8 -2.85852 0.00142 0.00000 0.03075 0.03071 -2.82781 D9 3.08174 -0.00047 0.00000 -0.01784 -0.01783 3.06391 D10 -0.50091 -0.00066 0.00000 -0.02168 -0.02171 -0.52262 D11 0.10991 -0.00087 0.00000 -0.01932 -0.01933 0.09058 D12 2.81045 -0.00106 0.00000 -0.02315 -0.02321 2.78724 D13 2.52910 0.00122 0.00000 0.03640 0.03647 2.56557 D14 -1.72372 0.00126 0.00000 0.03481 0.03482 -1.68890 D15 0.47666 0.00038 0.00000 0.01903 0.01906 0.49572 D16 -1.03572 0.00106 0.00000 0.03279 0.03282 -1.00290 D17 0.99464 0.00110 0.00000 0.03120 0.03117 1.02581 D18 -3.08817 0.00021 0.00000 0.01542 0.01541 -3.07276 D19 -0.40699 -0.00116 0.00000 -0.03505 -0.03503 -0.44202 D20 1.78662 -0.00184 0.00000 -0.04664 -0.04658 1.74004 D21 -2.47778 -0.00218 0.00000 -0.04750 -0.04736 -2.52513 D22 3.03133 -0.00023 0.00000 -0.01510 -0.01513 3.01620 D23 -1.05825 -0.00091 0.00000 -0.02669 -0.02667 -1.08492 D24 0.96054 -0.00126 0.00000 -0.02754 -0.02745 0.93309 D25 -0.64338 -0.00095 0.00000 -0.00695 -0.00707 -0.65045 D26 -2.69454 -0.00050 0.00000 -0.00240 -0.00245 -2.69698 D27 1.47109 0.00053 0.00000 0.01047 0.01043 1.48152 D28 -0.03044 0.00030 0.00000 0.00691 0.00695 -0.02349 D29 -2.21830 0.00116 0.00000 0.02079 0.02083 -2.19747 D30 1.98339 0.00197 0.00000 0.03312 0.03318 2.01657 D31 -2.03965 -0.00193 0.00000 -0.02447 -0.02446 -2.06411 D32 2.05568 -0.00107 0.00000 -0.01060 -0.01058 2.04510 D33 -0.02582 -0.00026 0.00000 0.00173 0.00177 -0.02405 D34 2.15827 -0.00090 0.00000 -0.01110 -0.01110 2.14717 D35 -0.02958 -0.00004 0.00000 0.00277 0.00278 -0.02680 D36 -2.11108 0.00077 0.00000 0.01510 0.01513 -2.09595 D37 -1.89616 -0.00056 0.00000 -0.00423 -0.00423 -1.90039 D38 0.00034 -0.00048 0.00000 -0.00387 -0.00388 -0.00355 D39 2.36143 -0.00058 0.00000 -0.00518 -0.00519 2.35624 D40 0.82748 -0.00040 0.00000 -0.01448 -0.01443 0.81305 D41 -1.29195 -0.00169 0.00000 -0.02775 -0.02763 -1.31958 D42 2.87664 -0.00095 0.00000 -0.01719 -0.01708 2.85956 D43 1.73676 0.00119 0.00000 0.01619 0.01602 1.75278 D44 -0.16532 0.00124 0.00000 0.01576 0.01555 -0.14977 D45 -2.53005 0.00117 0.00000 0.01828 0.01816 -2.51188 D46 1.63916 -0.00225 0.00000 -0.00104 -0.00110 1.63807 D47 0.04596 -0.00034 0.00000 0.00179 0.00171 0.04766 D48 -3.08935 0.00056 0.00000 0.00025 0.00018 -3.08917 D49 -1.67185 0.00290 0.00000 0.00441 0.00450 -1.66734 D50 -0.02726 0.00007 0.00000 -0.00435 -0.00427 -0.03153 D51 3.10774 -0.00088 0.00000 -0.00299 -0.00281 3.10494 D52 -0.10549 0.00010 0.00000 0.01053 0.01077 -0.09472 D53 2.72765 -0.00238 0.00000 -0.03018 -0.03056 2.69709 D54 -2.80342 0.00205 0.00000 0.03674 0.03736 -2.76606 D55 0.02972 -0.00043 0.00000 -0.00397 -0.00398 0.02574 D56 2.10031 -0.00094 0.00000 0.00646 0.00636 2.10667 D57 -2.72567 0.00068 0.00000 0.01009 0.01000 -2.71566 D58 0.40796 -0.00047 0.00000 0.01205 0.01195 0.41991 D59 -1.50463 -0.00113 0.00000 -0.00225 -0.00220 -1.50683 D60 -0.04742 0.00049 0.00000 0.00139 0.00145 -0.04597 D61 3.08621 -0.00066 0.00000 0.00335 0.00339 3.08960 D62 1.57624 0.00057 0.00000 0.00188 0.00155 1.57779 D63 -0.00275 0.00025 0.00000 0.00526 0.00522 0.00247 D64 -3.13585 0.00147 0.00000 0.00347 0.00330 -3.13254 D65 -1.88468 -0.00084 0.00000 -0.02999 -0.02988 -1.91456 D66 2.81951 -0.00117 0.00000 -0.02661 -0.02621 2.79330 D67 -0.31358 0.00005 0.00000 -0.02840 -0.02812 -0.34171 Item Value Threshold Converged? Maximum Force 0.019897 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 0.096755 0.001800 NO RMS Displacement 0.026076 0.001200 NO Predicted change in Energy=-8.936979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294485 0.680036 0.275646 2 6 0 1.292061 -0.711577 0.294199 3 6 0 0.082758 -1.371544 0.045824 4 6 0 0.091059 1.345234 0.056999 5 1 0 2.241725 1.238649 0.296277 6 1 0 2.234327 -1.276070 0.340104 7 1 0 0.078511 -2.474783 -0.016691 8 1 0 0.094044 2.440179 -0.080563 9 6 0 -1.234608 -0.765218 0.404735 10 1 0 -1.958144 -1.126551 -0.386215 11 1 0 -1.574393 -1.161537 1.395932 12 6 0 -1.232856 0.753706 0.393193 13 1 0 -1.598926 1.161698 1.371110 14 1 0 -1.932585 1.122082 -0.416226 15 8 0 -2.081159 -0.167421 -2.520109 16 6 0 0.112408 -0.809707 -1.937398 17 1 0 1.020346 -1.398684 -2.088140 18 6 0 0.081996 0.609329 -1.997505 19 1 0 0.959705 1.243337 -2.112857 20 8 0 -1.881937 2.053850 -2.562334 21 8 0 -1.770107 -2.377948 -2.461981 22 6 0 -1.251395 -1.284032 -2.307562 23 6 0 -1.299171 0.998879 -2.366005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391739 0.000000 3 C 2.393759 1.399878 0.000000 4 C 1.392310 2.393563 2.716814 0.000000 5 H 1.099881 2.169159 3.396612 2.166559 0.000000 6 H 2.171131 1.099375 2.173699 3.397791 2.515112 7 H 3.393662 2.162927 1.105018 3.820749 4.308947 8 H 2.160103 3.392529 3.813834 1.103556 2.489621 9 C 2.915773 2.529654 1.493954 2.516411 4.013993 10 H 3.779075 3.346490 2.100467 3.241203 4.868148 11 H 3.588439 3.103681 2.147799 3.293991 4.640355 12 C 2.531145 2.920969 2.523528 1.488517 3.509597 13 H 3.131112 3.609252 3.316889 2.148633 3.988958 14 H 3.329875 3.776949 3.239331 2.090185 4.236285 15 O 4.464235 4.426629 3.566015 3.694339 5.347559 16 C 2.917910 2.526111 2.061483 2.936298 3.703924 17 H 3.159701 2.494291 2.331011 3.604758 3.759353 18 C 2.577274 2.908773 2.845884 2.182344 3.212773 19 H 2.476758 3.118665 3.502362 2.339488 2.729015 20 O 4.475617 5.087399 4.732424 3.354960 5.083384 21 O 5.122264 4.444119 3.276438 4.865314 6.064862 22 C 4.124563 3.683209 2.706667 3.782376 5.034459 23 C 3.715780 4.088621 3.653156 2.814897 4.436572 6 7 8 9 10 6 H 0.000000 7 H 2.492340 0.000000 8 H 4.309093 4.915402 0.000000 9 C 3.506944 2.196473 3.503627 0.000000 10 H 4.257547 2.470271 4.126314 1.131224 0.000000 11 H 3.954015 2.540120 4.235101 1.120265 1.823331 12 C 4.017981 3.508680 2.197566 1.518970 2.160761 13 H 4.658274 4.238370 2.570606 2.186233 2.907458 14 H 4.866859 4.140238 2.440753 2.173258 2.248979 15 O 5.294652 4.031773 4.181204 3.103018 2.342769 16 C 3.147547 2.542193 3.742984 2.702225 2.606482 17 H 2.717565 2.517130 4.430041 3.420602 3.441222 18 C 3.694818 3.665431 2.650816 3.064895 3.125973 19 H 3.740200 4.358306 2.512373 3.897123 4.136605 20 O 6.037893 5.552673 3.195769 4.143631 3.854382 21 O 5.010121 3.066954 5.688634 3.332524 2.431081 22 C 4.377266 2.904243 4.543069 2.761522 2.053258 23 C 4.998402 4.414024 3.040006 3.285301 2.978467 11 12 13 14 15 11 H 0.000000 12 C 2.188673 0.000000 13 H 2.323497 1.121064 0.000000 14 H 2.937198 1.131583 1.818644 0.000000 15 O 4.071911 3.171029 4.140131 2.472088 0.000000 16 C 3.752356 3.112178 4.214419 3.198088 2.358775 17 H 4.350594 3.983305 5.038110 4.227216 3.364808 18 C 4.170732 2.732237 3.805020 2.611876 2.357052 19 H 4.951431 3.365613 4.323342 3.355384 3.376824 20 O 5.108931 3.293452 4.043267 2.340201 2.230587 21 O 4.049871 4.271758 5.220247 4.057305 2.233061 22 C 3.719570 3.383312 4.431139 3.135372 1.407304 23 C 4.346874 2.770863 3.752651 2.053784 1.412625 16 17 18 19 20 16 C 0.000000 17 H 1.092688 0.000000 18 C 1.420633 2.218294 0.000000 19 H 2.227933 2.642832 1.088873 0.000000 20 O 3.545125 4.535206 2.502540 2.988961 0.000000 21 O 2.505680 2.980829 3.545398 4.548347 4.434345 22 C 1.490625 2.285190 2.336424 3.363697 3.406457 23 C 2.333932 3.347487 1.481608 2.286124 1.221117 21 22 23 21 O 0.000000 22 C 1.220476 0.000000 23 C 3.410858 2.284158 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349228 0.559209 -0.602647 2 6 0 2.249142 -0.828302 -0.561033 3 6 0 1.236520 -1.392427 0.223837 4 6 0 1.470579 1.313752 0.170120 5 1 0 3.012231 1.051233 -1.329337 6 1 0 2.837361 -1.456383 -1.245239 7 1 0 1.096395 -2.488428 0.209298 8 1 0 1.455589 2.411498 0.058020 9 6 0 0.724214 -0.717552 1.454278 10 1 0 -0.372193 -0.989792 1.512979 11 1 0 1.237342 -1.138842 2.356614 12 6 0 0.839578 0.796524 1.415107 13 1 0 1.390997 1.179160 2.313056 14 1 0 -0.196739 1.250761 1.429069 15 8 0 -2.011260 0.080115 0.225608 16 6 0 -0.222042 -0.736153 -1.076783 17 1 0 0.191373 -1.376571 -1.859676 18 6 0 -0.172506 0.682951 -1.120225 19 1 0 0.348004 1.261522 -1.881782 20 8 0 -1.737058 2.282346 0.000856 21 8 0 -1.948148 -2.146467 0.067772 22 6 0 -1.411309 -1.098867 -0.254564 23 6 0 -1.301509 1.182180 -0.300905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315882 0.9279787 0.6990064 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 475.1760906245 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) = -0.370617054180E-01 A.U. after 15 cycles Convg = 0.2746D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001760693 -0.001204971 0.008585107 2 6 0.000619211 0.001560770 0.006770484 3 6 0.001111157 -0.000287104 0.003167104 4 6 0.000288278 -0.000008088 -0.000970394 5 1 0.000074059 -0.000060471 0.000918197 6 1 0.000020639 0.000037020 0.000936000 7 1 -0.000234606 0.000385046 -0.002188469 8 1 -0.000235201 -0.000295924 -0.001588978 9 6 0.002330900 -0.000296970 -0.002904018 10 1 -0.008301103 -0.000166911 0.014424426 11 1 0.000618219 0.000822677 0.000657709 12 6 0.003139508 0.000824478 -0.001189190 13 1 0.001050220 -0.000544996 0.000688502 14 1 -0.008520397 -0.000376369 0.013917100 15 8 -0.000809109 0.000668538 -0.003638837 16 6 0.000904064 0.002588827 0.000414391 17 1 -0.001855079 -0.003308686 -0.007756176 18 6 -0.000306477 -0.002688212 0.005069327 19 1 -0.001442756 0.002801600 -0.009510671 20 8 -0.000131510 0.001770496 -0.001661828 21 8 -0.000200012 -0.001513120 -0.000979130 22 6 0.005399393 -0.000989450 -0.011243754 23 6 0.004719910 0.000281820 -0.011916902 ------------------------------------------------------------------- Cartesian Forces: Max 0.014424426 RMS 0.004309548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014344368 RMS 0.002101389 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07565 0.00909 0.01397 0.01472 0.01765 Eigenvalues --- 0.01961 0.02061 0.02324 0.02517 0.02712 Eigenvalues --- 0.03081 0.03144 0.03448 0.03845 0.04270 Eigenvalues --- 0.04596 0.05055 0.05875 0.05961 0.06406 Eigenvalues --- 0.06451 0.07862 0.08718 0.10269 0.10348 Eigenvalues --- 0.10679 0.11340 0.11514 0.12753 0.13249 Eigenvalues --- 0.14527 0.14635 0.15422 0.16828 0.18930 Eigenvalues --- 0.20870 0.22674 0.23502 0.26116 0.26327 Eigenvalues --- 0.27575 0.30376 0.32681 0.34157 0.35223 Eigenvalues --- 0.35886 0.36220 0.36772 0.37154 0.38758 Eigenvalues --- 0.40013 0.41386 0.42589 0.44511 0.44972 Eigenvalues --- 0.51920 0.52735 0.57101 0.70891 0.73049 Eigenvalues --- 0.84948 1.21638 1.22960 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.25033 -0.24576 -0.23048 -0.21541 -0.21346 D6 D13 D19 D14 R7 1 -0.20803 -0.20383 0.19490 -0.19110 0.18998 RFO step: Lambda0=1.074940809D-04 Lambda=-1.33924248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.02640580 RMS(Int)= 0.00041498 Iteration 2 RMS(Cart)= 0.00056474 RMS(Int)= 0.00013695 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 0.00028 0.00000 0.00226 0.00223 2.63224 R2 2.63109 0.00090 0.00000 -0.00023 -0.00022 2.63087 R3 2.07847 0.00005 0.00000 -0.00001 -0.00001 2.07847 R4 4.68039 0.00743 0.00000 0.11572 0.11553 4.79593 R5 2.64539 0.00000 0.00000 -0.00279 -0.00279 2.64260 R6 2.07752 0.00004 0.00000 0.00028 0.00028 2.07780 R7 4.71353 0.00744 0.00000 0.10383 0.10393 4.81746 R8 2.08818 -0.00026 0.00000 -0.00135 -0.00135 2.08683 R9 2.82316 0.00037 0.00000 -0.00216 -0.00212 2.82104 R10 2.08542 -0.00010 0.00000 -0.00088 -0.00088 2.08454 R11 2.81289 0.00067 0.00000 0.00004 0.00001 2.81290 R12 2.13770 0.00236 0.00000 -0.00517 -0.00512 2.13259 R13 2.11699 0.00010 0.00000 0.00267 0.00267 2.11967 R14 2.87044 0.00040 0.00000 0.00176 0.00177 2.87220 R15 3.88010 0.01434 0.00000 0.17140 0.17148 4.05157 R16 2.11850 0.00006 0.00000 0.00214 0.00214 2.12064 R17 2.13838 0.00250 0.00000 -0.00519 -0.00519 2.13319 R18 3.88109 0.01372 0.00000 0.16588 0.16587 4.04696 R19 2.65942 0.00141 0.00000 0.00015 0.00018 2.65959 R20 2.66947 0.00057 0.00000 -0.00128 -0.00130 2.66818 R21 2.06488 -0.00010 0.00000 0.00127 0.00125 2.06613 R22 2.68461 -0.00052 0.00000 -0.00626 -0.00625 2.67836 R23 2.81687 0.00005 0.00000 -0.00109 -0.00106 2.81581 R24 2.05767 0.00054 0.00000 0.00181 0.00184 2.05951 R25 2.79983 0.00031 0.00000 0.00333 0.00328 2.80311 R26 2.30758 0.00186 0.00000 -0.00049 -0.00049 2.30709 R27 2.30636 0.00157 0.00000 0.00003 0.00003 2.30639 A1 2.06953 0.00009 0.00000 -0.00125 -0.00151 2.06802 A2 2.10492 -0.00026 0.00000 -0.00209 -0.00198 2.10294 A3 2.09981 0.00019 0.00000 0.00239 0.00249 2.10230 A4 2.06070 0.00035 0.00000 0.00110 0.00095 2.06165 A5 2.10887 -0.00036 0.00000 -0.00303 -0.00296 2.10591 A6 2.10104 0.00006 0.00000 0.00184 0.00192 2.10297 A7 2.07607 0.00029 0.00000 0.00542 0.00548 2.08155 A8 2.12679 -0.00051 0.00000 -0.01167 -0.01181 2.11498 A9 1.99918 0.00024 0.00000 0.00608 0.00614 2.00533 A10 2.08435 0.00034 0.00000 0.00443 0.00445 2.08880 A11 2.14531 -0.00087 0.00000 -0.01473 -0.01500 2.13031 A12 2.00960 0.00033 0.00000 0.00409 0.00409 2.01369 A13 1.84044 0.00162 0.00000 0.02536 0.02543 1.86587 A14 1.91393 -0.00084 0.00000 -0.01136 -0.01142 1.90251 A15 1.98559 0.00019 0.00000 0.00001 -0.00015 1.98544 A16 1.88772 -0.00030 0.00000 -0.00733 -0.00726 1.88046 A17 1.89108 -0.00039 0.00000 0.00199 0.00176 1.89283 A18 1.93996 -0.00020 0.00000 -0.00719 -0.00718 1.93278 A19 2.04724 -0.00200 0.00000 -0.04702 -0.04689 2.00035 A20 1.98245 0.00017 0.00000 -0.00018 -0.00041 1.98204 A21 1.92072 -0.00051 0.00000 -0.01007 -0.01009 1.91062 A22 1.83284 0.00097 0.00000 0.02367 0.02394 1.85679 A23 1.93576 -0.00031 0.00000 -0.00541 -0.00533 1.93043 A24 1.90737 0.00018 0.00000 -0.00048 -0.00087 1.90650 A25 1.87923 -0.00046 0.00000 -0.00632 -0.00625 1.87299 A26 2.05877 -0.00163 0.00000 -0.04617 -0.04619 2.01257 A27 1.88832 -0.00031 0.00000 -0.00185 -0.00190 1.88642 A28 2.15359 0.00133 0.00000 0.01723 0.01706 2.17066 A29 2.15850 -0.00177 0.00000 -0.02653 -0.02653 2.13197 A30 1.86268 0.00019 0.00000 0.00166 0.00167 1.86435 A31 2.17588 0.00115 0.00000 0.01313 0.01259 2.18847 A32 1.86827 0.00039 0.00000 -0.00092 -0.00096 1.86731 A33 2.17972 -0.00205 0.00000 -0.02608 -0.02634 2.15338 A34 1.44801 0.00167 0.00000 0.00573 0.00573 1.45374 A35 1.62897 -0.00160 0.00000 -0.00274 -0.00269 1.62628 A36 1.61166 0.00086 0.00000 -0.00273 -0.00276 1.60889 A37 1.90126 -0.00012 0.00000 0.00056 0.00056 1.90181 A38 2.02802 0.00013 0.00000 0.00030 0.00029 2.02832 A39 2.35389 -0.00001 0.00000 -0.00085 -0.00085 2.35304 A40 1.55316 0.00093 0.00000 -0.00145 -0.00181 1.55135 A41 1.63800 -0.00205 0.00000 -0.00667 -0.00657 1.63144 A42 1.52440 0.00176 0.00000 0.00557 0.00566 1.53006 A43 1.90297 -0.00014 0.00000 0.00056 0.00062 1.90359 A44 2.01702 0.00010 0.00000 0.00212 0.00216 2.01919 A45 2.36318 0.00003 0.00000 -0.00266 -0.00278 2.36040 D1 0.03731 -0.00015 0.00000 -0.00695 -0.00707 0.03024 D2 3.00985 0.00015 0.00000 -0.00738 -0.00746 3.00239 D3 -2.96154 -0.00032 0.00000 0.00047 0.00042 -2.96111 D4 0.01100 -0.00002 0.00000 0.00004 0.00003 0.01103 D5 -3.01504 0.00018 0.00000 0.01808 0.01817 -2.99688 D6 0.45609 0.00084 0.00000 0.03982 0.03987 0.49597 D7 -0.01576 0.00032 0.00000 0.01031 0.01030 -0.00547 D8 -2.82781 0.00097 0.00000 0.03205 0.03200 -2.79581 D9 3.06391 -0.00057 0.00000 -0.02516 -0.02513 3.03878 D10 -0.52262 -0.00047 0.00000 -0.02397 -0.02399 -0.54661 D11 0.09058 -0.00083 0.00000 -0.02424 -0.02425 0.06634 D12 2.78724 -0.00073 0.00000 -0.02304 -0.02310 2.76413 D13 2.56557 0.00098 0.00000 0.04033 0.04042 2.60599 D14 -1.68890 0.00110 0.00000 0.03983 0.03983 -1.64907 D15 0.49572 0.00030 0.00000 0.02135 0.02140 0.51712 D16 -1.00290 0.00110 0.00000 0.04157 0.04161 -0.96130 D17 1.02581 0.00121 0.00000 0.04107 0.04102 1.06683 D18 -3.07276 0.00042 0.00000 0.02258 0.02259 -3.05017 D19 -0.44202 -0.00090 0.00000 -0.03924 -0.03924 -0.48126 D20 1.74004 -0.00159 0.00000 -0.05449 -0.05441 1.68563 D21 -2.52513 -0.00185 0.00000 -0.05398 -0.05382 -2.57896 D22 3.01620 -0.00028 0.00000 -0.01861 -0.01866 2.99754 D23 -1.08492 -0.00097 0.00000 -0.03385 -0.03383 -1.11875 D24 0.93309 -0.00123 0.00000 -0.03334 -0.03324 0.89985 D25 -0.65045 -0.00074 0.00000 -0.00809 -0.00824 -0.65869 D26 -2.69698 -0.00045 0.00000 -0.00440 -0.00445 -2.70143 D27 1.48152 0.00019 0.00000 0.00733 0.00732 1.48884 D28 -0.02349 0.00038 0.00000 0.00859 0.00860 -0.01489 D29 -2.19747 0.00118 0.00000 0.02643 0.02646 -2.17101 D30 2.01657 0.00183 0.00000 0.03778 0.03785 2.05443 D31 -2.06411 -0.00149 0.00000 -0.02430 -0.02430 -2.08841 D32 2.04510 -0.00069 0.00000 -0.00646 -0.00644 2.03865 D33 -0.02405 -0.00005 0.00000 0.00490 0.00495 -0.01909 D34 2.14717 -0.00076 0.00000 -0.01232 -0.01232 2.13485 D35 -0.02680 0.00004 0.00000 0.00552 0.00553 -0.02127 D36 -2.09595 0.00068 0.00000 0.01687 0.01693 -2.07902 D37 -1.90039 -0.00039 0.00000 -0.00100 -0.00101 -1.90140 D38 -0.00355 -0.00030 0.00000 -0.00002 -0.00004 -0.00359 D39 2.35624 -0.00039 0.00000 -0.00153 -0.00153 2.35471 D40 0.81305 -0.00042 0.00000 -0.01701 -0.01694 0.79610 D41 -1.31958 -0.00129 0.00000 -0.03032 -0.03020 -1.34978 D42 2.85956 -0.00074 0.00000 -0.01977 -0.01962 2.83994 D43 1.75278 0.00093 0.00000 0.01638 0.01616 1.76894 D44 -0.14977 0.00101 0.00000 0.01594 0.01566 -0.13411 D45 -2.51188 0.00090 0.00000 0.01835 0.01820 -2.49369 D46 1.63807 -0.00146 0.00000 0.00045 0.00043 1.63849 D47 0.04766 -0.00033 0.00000 0.00148 0.00140 0.04906 D48 -3.08917 0.00031 0.00000 0.00018 0.00012 -3.08905 D49 -1.66734 0.00190 0.00000 0.00298 0.00309 -1.66425 D50 -0.03153 0.00004 0.00000 -0.00457 -0.00448 -0.03601 D51 3.10494 -0.00050 0.00000 -0.00241 -0.00221 3.10272 D52 -0.09472 0.00039 0.00000 0.01672 0.01700 -0.07772 D53 2.69709 -0.00153 0.00000 -0.02865 -0.02893 2.66816 D54 -2.76606 0.00147 0.00000 0.04049 0.04107 -2.72500 D55 0.02574 -0.00045 0.00000 -0.00488 -0.00486 0.02088 D56 2.10667 -0.00069 0.00000 0.00609 0.00602 2.11270 D57 -2.71566 0.00053 0.00000 0.01124 0.01118 -2.70448 D58 0.41991 -0.00029 0.00000 0.01288 0.01280 0.43271 D59 -1.50683 -0.00073 0.00000 -0.00296 -0.00293 -1.50975 D60 -0.04597 0.00050 0.00000 0.00219 0.00223 -0.04374 D61 3.08960 -0.00032 0.00000 0.00383 0.00385 3.09345 D62 1.57779 0.00054 0.00000 0.00221 0.00180 1.57959 D63 0.00247 0.00028 0.00000 0.00601 0.00595 0.00842 D64 -3.13254 0.00097 0.00000 0.00321 0.00302 -3.12952 D65 -1.91456 -0.00057 0.00000 -0.03332 -0.03326 -1.94783 D66 2.79330 -0.00083 0.00000 -0.02952 -0.02911 2.76419 D67 -0.34171 -0.00014 0.00000 -0.03232 -0.03204 -0.37375 Item Value Threshold Converged? Maximum Force 0.014344 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.101520 0.001800 NO RMS Displacement 0.026360 0.001200 NO Predicted change in Energy=-6.378900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287215 0.678810 0.294127 2 6 0 1.283509 -0.713928 0.316362 3 6 0 0.079425 -1.374207 0.052281 4 6 0 0.088392 1.342200 0.047262 5 1 0 2.235562 1.234946 0.326989 6 1 0 2.226400 -1.276225 0.377419 7 1 0 0.074761 -2.475283 -0.031967 8 1 0 0.090801 2.433853 -0.111140 9 6 0 -1.232708 -0.766759 0.423571 10 1 0 -1.987935 -1.129455 -0.332493 11 1 0 -1.542966 -1.154081 1.429498 12 6 0 -1.229715 0.753077 0.409516 13 1 0 -1.560107 1.157863 1.402649 14 1 0 -1.965638 1.119264 -0.364175 15 8 0 -2.074321 -0.166297 -2.554554 16 6 0 0.116556 -0.803624 -1.956166 17 1 0 1.012791 -1.407569 -2.121761 18 6 0 0.084498 0.612285 -2.010848 19 1 0 0.950620 1.258186 -2.153718 20 8 0 -1.874469 2.055647 -2.595471 21 8 0 -1.756936 -2.376193 -2.495349 22 6 0 -1.242698 -1.280696 -2.337108 23 6 0 -1.294899 1.000089 -2.394489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392920 0.000000 3 C 2.394186 1.398401 0.000000 4 C 1.392194 2.393403 2.716426 0.000000 5 H 1.099877 2.169015 3.395890 2.167969 0.000000 6 H 2.170522 1.099522 2.173664 3.396502 2.511694 7 H 3.394803 2.164435 1.104304 3.818329 4.308563 8 H 2.162366 3.393204 3.811582 1.103089 2.495864 9 C 2.907996 2.519054 1.492830 2.516867 4.005627 10 H 3.793295 3.360956 2.117058 3.250296 4.885001 11 H 3.557876 3.069490 2.139471 3.286841 4.604373 12 C 2.520668 2.911542 2.523252 1.488522 3.499593 13 H 3.092823 3.573482 3.304987 2.142102 3.945895 14 H 3.347897 3.792187 3.251633 2.106661 4.259245 15 O 4.486548 4.451638 3.590718 3.704367 5.370462 16 C 2.938004 2.556210 2.088253 2.935826 3.722735 17 H 3.203873 2.549288 2.366166 3.622210 3.804528 18 C 2.600743 2.934685 2.864032 2.183715 3.237324 19 H 2.537896 3.178261 3.543290 2.365335 2.793837 20 O 4.499078 5.110983 4.753124 3.368363 5.109470 21 O 5.136251 4.462416 3.296455 4.867911 6.078319 22 C 4.142888 3.707270 2.732386 3.786371 5.052144 23 C 3.741549 4.115186 3.675966 2.827134 4.463828 6 7 8 9 10 6 H 0.000000 7 H 2.496976 0.000000 8 H 4.308614 4.909801 0.000000 9 C 3.496729 2.199101 3.504498 0.000000 10 H 4.276229 2.481186 4.131259 1.128516 0.000000 11 H 3.915343 2.549214 4.232733 1.121680 1.817475 12 C 4.007970 3.509825 2.199966 1.519904 2.160880 13 H 4.616656 4.234462 2.577829 2.184022 2.902684 14 H 4.884824 4.146608 2.453795 2.171362 2.249053 15 O 5.322087 4.038987 4.173584 3.152475 2.423364 16 C 3.181259 2.549261 3.726398 2.735876 2.677940 17 H 2.781366 2.527281 4.432741 3.454218 3.504738 18 C 3.722638 3.667307 2.631927 3.092441 3.185202 19 H 3.802303 4.382664 2.508707 3.938241 4.201523 20 O 6.062720 5.558811 3.190177 4.182397 3.908813 21 O 5.032861 3.071348 5.677599 3.374194 2.507123 22 C 4.404920 2.911427 4.531118 2.808127 2.143999 23 C 5.026393 4.419919 3.031423 3.326722 3.044188 11 12 13 14 15 11 H 0.000000 12 C 2.185347 0.000000 13 H 2.312164 1.122196 0.000000 14 H 2.926433 1.128837 1.813177 0.000000 15 O 4.138928 3.216258 4.204435 2.542094 0.000000 16 C 3.786760 3.135636 4.235595 3.250764 2.358855 17 H 4.382646 4.013052 5.061888 4.283111 3.355344 18 C 4.195792 2.757741 3.828099 2.677988 2.358454 19 H 4.987629 3.402817 4.354487 3.424372 3.367505 20 O 5.158742 3.338015 4.109720 2.421530 2.231288 21 O 4.116280 4.302155 5.265234 4.099230 2.233357 22 C 3.780676 3.417651 4.475835 3.189814 1.407397 23 C 4.396005 2.815618 3.809656 2.141558 1.411939 16 17 18 19 20 16 C 0.000000 17 H 1.093348 0.000000 18 C 1.417328 2.225723 0.000000 19 H 2.232879 2.666672 1.089847 0.000000 20 O 3.542361 4.533712 2.502524 2.968538 0.000000 21 O 2.504728 2.957903 3.543533 4.544918 4.434529 22 C 1.490063 2.269296 2.334796 3.360089 3.405447 23 C 2.331890 3.346137 1.483343 2.273091 1.220860 21 22 23 21 O 0.000000 22 C 1.220490 0.000000 23 C 3.409242 2.282103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347211 0.578274 -0.622778 2 6 0 2.261665 -0.811343 -0.579510 3 6 0 1.260350 -1.385876 0.209671 4 6 0 1.458218 1.322628 0.147827 5 1 0 3.001746 1.074595 -1.354201 6 1 0 2.854033 -1.431263 -1.267803 7 1 0 1.112150 -2.479835 0.181758 8 1 0 1.414910 2.418160 0.026423 9 6 0 0.779541 -0.718122 1.455251 10 1 0 -0.305708 -1.000818 1.581212 11 1 0 1.344245 -1.130696 2.332211 12 6 0 0.880212 0.797916 1.415220 13 1 0 1.479648 1.177015 2.284867 14 1 0 -0.154163 1.241698 1.501229 15 8 0 -2.024424 0.064037 0.245251 16 6 0 -0.243289 -0.729435 -1.082210 17 1 0 0.140172 -1.377973 -1.874527 18 6 0 -0.203600 0.686880 -1.118189 19 1 0 0.269190 1.285485 -1.896591 20 8 0 -1.771803 2.269630 0.021227 21 8 0 -1.940812 -2.161337 0.076123 22 6 0 -1.418923 -1.106762 -0.248067 23 6 0 -1.331371 1.173338 -0.286445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287126 0.9149168 0.6924796 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 473.9088534133 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) = -0.436129121327E-01 A.U. after 15 cycles Convg = 0.3073D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001486353 -0.000804083 0.005711041 2 6 0.000493224 0.000892652 0.004185662 3 6 0.001019518 -0.000189290 0.002478257 4 6 0.000058323 -0.000091147 -0.001106126 5 1 -0.000008246 -0.000006279 0.000714765 6 1 -0.000057922 -0.000003550 0.000676054 7 1 -0.000282245 0.000330082 -0.001890797 8 1 -0.000239878 -0.000217178 -0.001277255 9 6 0.001508596 -0.000067078 -0.002379686 10 1 -0.005764349 -0.000782152 0.009749397 11 1 0.000440440 0.000725435 0.000500841 12 6 0.002121746 0.000517800 -0.001374396 13 1 0.000965826 -0.000525069 0.000561296 14 1 -0.006208216 0.000153356 0.009526140 15 8 -0.000653044 0.000590213 -0.002709910 16 6 0.001087275 0.000971288 -0.000063766 17 1 -0.001305482 -0.001602285 -0.004438267 18 6 -0.000084367 -0.001321261 0.004117786 19 1 -0.000932374 0.001501508 -0.006369476 20 8 -0.000131510 0.001242111 -0.000957645 21 8 -0.000183668 -0.000918763 -0.000472747 22 6 0.003506282 -0.000725532 -0.007361844 23 6 0.003163719 0.000329220 -0.007819322 ------------------------------------------------------------------- Cartesian Forces: Max 0.009749397 RMS 0.002906093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009378077 RMS 0.001386274 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07570 0.00914 0.01397 0.01449 0.01765 Eigenvalues --- 0.01943 0.02062 0.02298 0.02509 0.02600 Eigenvalues --- 0.02982 0.03108 0.03445 0.03840 0.04269 Eigenvalues --- 0.04592 0.05052 0.05868 0.05954 0.06403 Eigenvalues --- 0.06447 0.07825 0.08535 0.10234 0.10325 Eigenvalues --- 0.10580 0.11322 0.11502 0.12736 0.13236 Eigenvalues --- 0.14459 0.14554 0.15394 0.16723 0.18893 Eigenvalues --- 0.20805 0.22579 0.23446 0.26044 0.26237 Eigenvalues --- 0.27490 0.30338 0.32672 0.34140 0.35218 Eigenvalues --- 0.35876 0.36205 0.36758 0.37128 0.38697 Eigenvalues --- 0.39981 0.41368 0.42560 0.44426 0.44919 Eigenvalues --- 0.51805 0.52613 0.57031 0.70712 0.72942 Eigenvalues --- 0.84881 1.21611 1.22952 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.25008 -0.24555 -0.22842 -0.21392 -0.21131 D6 D13 D19 D53 D14 1 -0.20761 -0.20156 0.19459 0.19302 -0.19103 RFO step: Lambda0=1.965980251D-05 Lambda=-7.86479866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02716683 RMS(Int)= 0.00047629 Iteration 2 RMS(Cart)= 0.00066980 RMS(Int)= 0.00014415 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00013 0.00000 0.00307 0.00302 2.63526 R2 2.63087 0.00100 0.00000 -0.00005 -0.00004 2.63083 R3 2.07847 0.00001 0.00000 -0.00016 -0.00016 2.07831 R4 4.79593 0.00455 0.00000 0.11493 0.11466 4.91059 R5 2.64260 0.00009 0.00000 -0.00391 -0.00393 2.63867 R6 2.07780 -0.00001 0.00000 0.00026 0.00026 2.07806 R7 4.81746 0.00438 0.00000 0.09212 0.09230 4.90975 R8 2.08683 -0.00018 0.00000 -0.00159 -0.00159 2.08524 R9 2.82104 0.00040 0.00000 -0.00196 -0.00189 2.81915 R10 2.08454 -0.00003 0.00000 -0.00082 -0.00082 2.08371 R11 2.81290 0.00054 0.00000 0.00048 0.00043 2.81333 R12 2.13259 0.00172 0.00000 -0.00429 -0.00423 2.12836 R13 2.11967 0.00008 0.00000 0.00306 0.00306 2.12273 R14 2.87220 0.00039 0.00000 0.00230 0.00237 2.87457 R15 4.05157 0.00938 0.00000 0.17361 0.17369 4.22526 R16 2.12064 0.00002 0.00000 0.00238 0.00238 2.12303 R17 2.13319 0.00184 0.00000 -0.00426 -0.00422 2.12897 R18 4.04696 0.00892 0.00000 0.16861 0.16860 4.21556 R19 2.65959 0.00126 0.00000 0.00113 0.00115 2.66074 R20 2.66818 0.00053 0.00000 -0.00131 -0.00135 2.66682 R21 2.06613 -0.00042 0.00000 0.00132 0.00128 2.06741 R22 2.67836 -0.00012 0.00000 -0.00767 -0.00768 2.67068 R23 2.81581 0.00027 0.00000 -0.00134 -0.00129 2.81452 R24 2.05951 0.00027 0.00000 0.00185 0.00190 2.06142 R25 2.80311 0.00039 0.00000 0.00424 0.00415 2.80726 R26 2.30709 0.00129 0.00000 -0.00046 -0.00046 2.30663 R27 2.30639 0.00096 0.00000 0.00005 0.00005 2.30644 A1 2.06802 0.00006 0.00000 -0.00179 -0.00208 2.06594 A2 2.10294 -0.00014 0.00000 -0.00163 -0.00149 2.10145 A3 2.10230 0.00010 0.00000 0.00242 0.00253 2.10483 A4 2.06165 0.00021 0.00000 0.00159 0.00147 2.06312 A5 2.10591 -0.00019 0.00000 -0.00303 -0.00297 2.10294 A6 2.10297 0.00001 0.00000 0.00164 0.00171 2.10467 A7 2.08155 0.00027 0.00000 0.00813 0.00816 2.08970 A8 2.11498 -0.00035 0.00000 -0.01154 -0.01165 2.10334 A9 2.00533 0.00009 0.00000 0.00674 0.00679 2.01211 A10 2.08880 0.00028 0.00000 0.00550 0.00552 2.09433 A11 2.13031 -0.00068 0.00000 -0.01622 -0.01651 2.11381 A12 2.01369 0.00020 0.00000 0.00386 0.00386 2.01755 A13 1.86587 0.00120 0.00000 0.02675 0.02671 1.89258 A14 1.90251 -0.00064 0.00000 -0.01284 -0.01292 1.88959 A15 1.98544 0.00012 0.00000 0.00017 0.00001 1.98545 A16 1.88046 -0.00024 0.00000 -0.00775 -0.00766 1.87280 A17 1.89283 -0.00025 0.00000 0.00430 0.00410 1.89693 A18 1.93278 -0.00016 0.00000 -0.00965 -0.00970 1.92308 A19 2.00035 -0.00155 0.00000 -0.04900 -0.04883 1.95152 A20 1.98204 0.00007 0.00000 -0.00057 -0.00085 1.98120 A21 1.91062 -0.00038 0.00000 -0.01237 -0.01241 1.89822 A22 1.85679 0.00071 0.00000 0.02625 0.02652 1.88331 A23 1.93043 -0.00028 0.00000 -0.00756 -0.00753 1.92290 A24 1.90650 0.00027 0.00000 0.00071 0.00031 1.90681 A25 1.87299 -0.00039 0.00000 -0.00542 -0.00534 1.86765 A26 2.01257 -0.00143 0.00000 -0.05128 -0.05123 1.96135 A27 1.88642 -0.00019 0.00000 -0.00172 -0.00179 1.88463 A28 2.17066 0.00071 0.00000 0.01518 0.01515 2.18581 A29 2.13197 -0.00091 0.00000 -0.02050 -0.02048 2.11148 A30 1.86435 0.00006 0.00000 0.00256 0.00254 1.86689 A31 2.18847 0.00055 0.00000 0.00988 0.00935 2.19783 A32 1.86731 0.00035 0.00000 -0.00100 -0.00104 1.86628 A33 2.15338 -0.00134 0.00000 -0.02472 -0.02502 2.12836 A34 1.45374 0.00116 0.00000 0.00807 0.00810 1.46184 A35 1.62628 -0.00099 0.00000 -0.00088 -0.00083 1.62545 A36 1.60889 0.00046 0.00000 -0.00573 -0.00577 1.60313 A37 1.90181 -0.00008 0.00000 -0.00003 -0.00003 1.90178 A38 2.02832 0.00009 0.00000 -0.00005 -0.00007 2.02825 A39 2.35304 -0.00002 0.00000 0.00009 0.00010 2.35315 A40 1.55135 0.00058 0.00000 -0.00209 -0.00250 1.54885 A41 1.63144 -0.00127 0.00000 -0.00492 -0.00484 1.62660 A42 1.53006 0.00110 0.00000 0.00505 0.00519 1.53524 A43 1.90359 -0.00012 0.00000 0.00028 0.00038 1.90397 A44 2.01919 0.00010 0.00000 0.00286 0.00291 2.02210 A45 2.36040 0.00002 0.00000 -0.00313 -0.00328 2.35712 D1 0.03024 -0.00012 0.00000 -0.00961 -0.00979 0.02045 D2 3.00239 0.00005 0.00000 -0.00818 -0.00827 2.99411 D3 -2.96111 -0.00021 0.00000 -0.00234 -0.00241 -2.96353 D4 0.01103 -0.00005 0.00000 -0.00090 -0.00090 0.01014 D5 -2.99688 0.00012 0.00000 0.01967 0.01976 -2.97712 D6 0.49597 0.00074 0.00000 0.04195 0.04200 0.53796 D7 -0.00547 0.00020 0.00000 0.01204 0.01201 0.00654 D8 -2.79581 0.00081 0.00000 0.03431 0.03425 -2.76156 D9 3.03878 -0.00051 0.00000 -0.03084 -0.03077 3.00801 D10 -0.54661 -0.00045 0.00000 -0.02045 -0.02044 -0.56704 D11 0.06634 -0.00065 0.00000 -0.03180 -0.03181 0.03452 D12 2.76413 -0.00059 0.00000 -0.02141 -0.02148 2.74265 D13 2.60599 0.00090 0.00000 0.04095 0.04114 2.64713 D14 -1.64907 0.00093 0.00000 0.03960 0.03961 -1.60946 D15 0.51712 0.00032 0.00000 0.01730 0.01736 0.53447 D16 -0.96130 0.00100 0.00000 0.05151 0.05163 -0.90967 D17 1.06683 0.00103 0.00000 0.05016 0.05010 1.11694 D18 -3.05017 0.00042 0.00000 0.02786 0.02785 -3.02232 D19 -0.48126 -0.00077 0.00000 -0.04182 -0.04178 -0.52304 D20 1.68563 -0.00137 0.00000 -0.06162 -0.06151 1.62412 D21 -2.57896 -0.00163 0.00000 -0.06010 -0.05995 -2.63891 D22 2.99754 -0.00021 0.00000 -0.02097 -0.02101 2.97653 D23 -1.11875 -0.00081 0.00000 -0.04076 -0.04073 -1.15948 D24 0.89985 -0.00107 0.00000 -0.03924 -0.03918 0.86067 D25 -0.65869 -0.00063 0.00000 -0.01612 -0.01631 -0.67500 D26 -2.70143 -0.00037 0.00000 -0.01101 -0.01101 -2.71244 D27 1.48884 0.00009 0.00000 0.00252 0.00260 1.49144 D28 -0.01489 0.00033 0.00000 0.01213 0.01214 -0.00275 D29 -2.17101 0.00098 0.00000 0.03470 0.03472 -2.13630 D30 2.05443 0.00146 0.00000 0.04539 0.04546 2.09988 D31 -2.08841 -0.00108 0.00000 -0.02457 -0.02456 -2.11297 D32 2.03865 -0.00043 0.00000 -0.00200 -0.00198 2.03667 D33 -0.01909 0.00005 0.00000 0.00868 0.00876 -0.01034 D34 2.13485 -0.00055 0.00000 -0.01215 -0.01214 2.12271 D35 -0.02127 0.00010 0.00000 0.01041 0.01043 -0.01084 D36 -2.07902 0.00058 0.00000 0.02110 0.02117 -2.05784 D37 -1.90140 -0.00012 0.00000 0.00397 0.00389 -1.89751 D38 -0.00359 -0.00008 0.00000 0.00418 0.00411 0.00052 D39 2.35471 -0.00015 0.00000 0.00350 0.00347 2.35818 D40 0.79610 -0.00030 0.00000 -0.01727 -0.01720 0.77891 D41 -1.34978 -0.00097 0.00000 -0.03291 -0.03284 -1.38262 D42 2.83994 -0.00057 0.00000 -0.02108 -0.02093 2.81901 D43 1.76894 0.00059 0.00000 0.01567 0.01541 1.78435 D44 -0.13411 0.00068 0.00000 0.01551 0.01516 -0.11895 D45 -2.49369 0.00061 0.00000 0.01844 0.01824 -2.47545 D46 1.63849 -0.00096 0.00000 0.00104 0.00104 1.63953 D47 0.04906 -0.00031 0.00000 -0.00078 -0.00084 0.04822 D48 -3.08905 0.00012 0.00000 -0.00139 -0.00142 -3.09047 D49 -1.66425 0.00123 0.00000 0.00306 0.00320 -1.66105 D50 -0.03601 0.00008 0.00000 -0.00287 -0.00278 -0.03879 D51 3.10272 -0.00027 0.00000 -0.00142 -0.00122 3.10151 D52 -0.07772 0.00050 0.00000 0.02862 0.02899 -0.04873 D53 2.66816 -0.00094 0.00000 -0.01800 -0.01807 2.65009 D54 -2.72500 0.00108 0.00000 0.04086 0.04134 -2.68365 D55 0.02088 -0.00036 0.00000 -0.00576 -0.00572 0.01516 D56 2.11270 -0.00045 0.00000 -0.00436 -0.00437 2.10832 D57 -2.70448 0.00044 0.00000 0.00387 0.00391 -2.70057 D58 0.43271 -0.00011 0.00000 0.00464 0.00463 0.43734 D59 -1.50975 -0.00046 0.00000 -0.00407 -0.00410 -1.51385 D60 -0.04374 0.00043 0.00000 0.00416 0.00418 -0.03956 D61 3.09345 -0.00012 0.00000 0.00493 0.00490 3.09835 D62 1.57959 0.00036 0.00000 0.00167 0.00118 1.58077 D63 0.00842 0.00019 0.00000 0.00556 0.00548 0.01390 D64 -3.12952 0.00064 0.00000 0.00368 0.00348 -3.12604 D65 -1.94783 -0.00052 0.00000 -0.03420 -0.03421 -1.98204 D66 2.76419 -0.00069 0.00000 -0.03030 -0.02991 2.73428 D67 -0.37375 -0.00024 0.00000 -0.03218 -0.03192 -0.40566 Item Value Threshold Converged? Maximum Force 0.009378 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.105718 0.001800 NO RMS Displacement 0.027154 0.001200 NO Predicted change in Energy=-4.051344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278529 0.676997 0.311276 2 6 0 1.274123 -0.717228 0.339613 3 6 0 0.076438 -1.379229 0.062086 4 6 0 0.084705 1.336747 0.032595 5 1 0 2.227087 1.231660 0.357481 6 1 0 2.217588 -1.276678 0.417991 7 1 0 0.070732 -2.477218 -0.047514 8 1 0 0.085471 2.424128 -0.150289 9 6 0 -1.231338 -0.769936 0.441607 10 1 0 -2.017284 -1.137415 -0.276549 11 1 0 -1.510922 -1.144304 1.463120 12 6 0 -1.227152 0.751103 0.423027 13 1 0 -1.515666 1.151702 1.432203 14 1 0 -2.001159 1.115784 -0.309881 15 8 0 -2.067426 -0.162547 -2.588309 16 6 0 0.121116 -0.795250 -1.977003 17 1 0 1.008166 -1.411844 -2.149775 18 6 0 0.087695 0.616814 -2.024694 19 1 0 0.942999 1.271868 -2.195940 20 8 0 -1.866314 2.060552 -2.625465 21 8 0 -1.744703 -2.372134 -2.527451 22 6 0 -1.233955 -1.275414 -2.366204 23 6 0 -1.290586 1.003747 -2.421491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.394824 1.396322 0.000000 4 C 1.392174 2.393279 2.716148 0.000000 5 H 1.099795 2.169476 3.395481 2.169423 0.000000 6 H 2.170269 1.099661 2.172949 3.395248 2.509086 7 H 3.396554 2.166929 1.103460 3.814831 4.309253 8 H 2.165386 3.394262 3.809293 1.102654 2.503264 9 C 2.900006 2.508090 1.491828 2.517414 3.996770 10 H 3.807888 3.374843 2.134670 3.261196 4.901958 11 H 3.524900 3.033337 2.130210 3.278420 4.565124 12 C 2.509267 2.901608 2.523478 1.488752 3.488123 13 H 3.047843 3.531229 3.289016 2.134088 3.894820 14 H 3.366708 3.809100 3.268005 2.125310 4.282156 15 O 4.506422 4.477314 3.619539 3.707922 5.391134 16 C 2.956914 2.588865 2.121536 2.930055 3.740762 17 H 3.239309 2.598129 2.400315 3.629087 3.841903 18 C 2.622682 2.962638 2.887727 2.179622 3.260336 19 H 2.598574 3.239626 3.588583 2.388985 2.858401 20 O 4.519813 5.135181 4.778002 3.375745 5.132344 21 O 5.147378 4.480187 3.317848 4.863781 6.089768 22 C 4.158531 3.731416 2.761250 3.783713 5.067809 23 C 3.764988 4.142846 3.703442 2.832817 4.488725 6 7 8 9 10 6 H 0.000000 7 H 2.503394 0.000000 8 H 4.308693 4.902446 0.000000 9 C 3.486034 2.202143 3.505192 0.000000 10 H 4.293706 2.491452 4.137887 1.126277 0.000000 11 H 3.874481 2.561308 4.229098 1.123302 1.811877 12 C 3.997269 3.511121 2.202427 1.521159 2.163381 13 H 4.567586 4.227917 2.585921 2.180554 2.900261 14 H 4.904232 4.155866 2.468047 2.171013 2.253503 15 O 5.351679 4.047846 4.155694 3.201306 2.509406 16 C 3.219156 2.560173 3.701696 2.771182 2.753429 17 H 2.841548 2.536396 4.423120 3.484635 3.568981 18 C 3.753460 3.671861 2.603802 3.121789 3.250272 19 H 3.866821 4.408200 2.499549 3.981628 4.272234 20 O 6.089169 5.566806 3.173034 4.221586 3.970792 21 O 5.057213 3.075213 5.657258 3.412607 2.581741 22 C 4.434511 2.919394 4.509742 2.852949 2.235912 23 C 5.056706 4.427874 3.011540 3.368500 3.116639 11 12 13 14 15 11 H 0.000000 12 C 2.180571 0.000000 13 H 2.296220 1.123457 0.000000 14 H 2.914080 1.126602 1.808826 0.000000 15 O 4.205666 3.257140 4.265702 2.613380 0.000000 16 C 3.823589 3.157401 4.253513 3.306871 2.358754 17 H 4.412526 4.036620 5.076619 4.339372 3.348480 18 C 4.221606 2.781761 3.847988 2.748248 2.360002 19 H 5.024772 3.440892 4.384393 3.499949 3.357701 20 O 5.207104 3.378829 4.172964 2.504536 2.232486 21 O 4.181731 4.327562 5.305539 4.141130 2.233859 22 C 3.841565 3.447699 4.516431 3.245750 1.408005 23 C 4.444420 2.856420 3.863096 2.230776 1.411222 16 17 18 19 20 16 C 0.000000 17 H 1.094027 0.000000 18 C 1.413264 2.231225 0.000000 19 H 2.235264 2.684901 1.090855 0.000000 20 O 3.539207 4.532819 2.502690 2.949365 0.000000 21 O 2.504163 2.939911 3.541787 4.540087 4.435437 22 C 1.489379 2.256670 2.333220 3.355110 3.405256 23 C 2.329562 3.345619 1.485538 2.260899 1.220617 21 22 23 21 O 0.000000 22 C 1.220515 0.000000 23 C 3.407935 2.280535 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341746 0.604822 -0.640403 2 6 0 2.277649 -0.787528 -0.596353 3 6 0 1.291250 -1.378083 0.196096 4 6 0 1.436299 1.333288 0.126181 5 1 0 2.987188 1.109367 -1.374151 6 1 0 2.878472 -1.395877 -1.287856 7 1 0 1.134847 -2.469524 0.152294 8 1 0 1.357218 2.425385 -0.003887 9 6 0 0.835387 -0.719036 1.454428 10 1 0 -0.232792 -1.019610 1.647169 11 1 0 1.452994 -1.117135 2.304067 12 6 0 0.914714 0.799524 1.414369 13 1 0 1.563752 1.175790 2.250630 14 1 0 -0.113864 1.229640 1.576420 15 8 0 -2.037061 0.042762 0.264022 16 6 0 -0.262872 -0.720816 -1.089835 17 1 0 0.101205 -1.373943 -1.888439 18 6 0 -0.235991 0.691952 -1.115947 19 1 0 0.186547 1.309517 -1.909698 20 8 0 -1.810752 2.252890 0.044680 21 8 0 -1.925983 -2.180893 0.081948 22 6 0 -1.422332 -1.117843 -0.243505 23 6 0 -1.363383 1.161772 -0.270322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259601 0.9028112 0.6862886 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 472.7129926937 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) = -0.478000754192E-01 A.U. after 15 cycles Convg = 0.3770D-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 6 0.001195611 -0.000468306 0.003065721 2 6 0.000560237 0.000212821 0.002146587 3 6 0.000435216 0.000252096 0.001833988 4 6 -0.000335228 0.000182324 -0.000718168 5 1 -0.000032379 0.000007652 0.000446276 6 1 -0.000075770 -0.000005828 0.000347593 7 1 -0.000228630 0.000287868 -0.001458108 8 1 -0.000181545 -0.000092515 -0.000763820 9 6 0.000859471 0.000223766 -0.001274026 10 1 -0.003277050 -0.001195546 0.005633429 11 1 0.000162209 0.000501876 0.000289956 12 6 0.001208140 -0.000109751 -0.001162359 13 1 0.000693535 -0.000390331 0.000348634 14 1 -0.003811227 0.000572557 0.005717314 15 8 -0.000389740 0.000565234 -0.002073061 16 6 0.001364498 -0.001011641 -0.000858529 17 1 -0.000949281 -0.000224182 -0.001687888 18 6 0.000002743 -0.000173460 0.002343615 19 1 -0.000339069 0.000571112 -0.003448651 20 8 -0.000182611 0.000806353 -0.000562925 21 8 -0.000123933 -0.000423098 -0.000152635 22 6 0.001809203 -0.000345934 -0.003909718 23 6 0.001635603 0.000256932 -0.004103226 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717314 RMS 0.001663004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005350085 RMS 0.000809330 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07575 0.00949 0.01373 0.01398 0.01764 Eigenvalues --- 0.01902 0.02062 0.02266 0.02473 0.02526 Eigenvalues --- 0.02952 0.03102 0.03444 0.03835 0.04268 Eigenvalues --- 0.04589 0.05049 0.05861 0.05947 0.06398 Eigenvalues --- 0.06441 0.07795 0.08372 0.10211 0.10326 Eigenvalues --- 0.10471 0.11308 0.11493 0.12720 0.13219 Eigenvalues --- 0.14389 0.14480 0.15361 0.16613 0.18857 Eigenvalues --- 0.20746 0.22484 0.23389 0.25967 0.26152 Eigenvalues --- 0.27379 0.30297 0.32662 0.34123 0.35212 Eigenvalues --- 0.35866 0.36192 0.36745 0.37100 0.38640 Eigenvalues --- 0.39944 0.41349 0.42526 0.44328 0.44867 Eigenvalues --- 0.51657 0.52528 0.56955 0.70516 0.72838 Eigenvalues --- 0.84819 1.21593 1.22950 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24993 -0.24548 -0.22647 -0.21269 -0.20944 D6 D13 D53 D19 D14 1 -0.20728 -0.19937 0.19623 0.19437 -0.19118 RFO step: Lambda0=2.031904414D-06 Lambda=-3.47272048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.02771057 RMS(Int)= 0.00052169 Iteration 2 RMS(Cart)= 0.00074027 RMS(Int)= 0.00014474 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00014474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 0.00012 0.00000 0.00336 0.00329 2.63855 R2 2.63083 0.00102 0.00000 0.00153 0.00154 2.63237 R3 2.07831 -0.00001 0.00000 -0.00031 -0.00031 2.07800 R4 4.91059 0.00226 0.00000 0.10788 0.10760 5.01819 R5 2.63867 0.00020 0.00000 -0.00420 -0.00424 2.63442 R6 2.07806 -0.00004 0.00000 -0.00005 -0.00005 2.07800 R7 4.90975 0.00219 0.00000 0.08505 0.08528 4.99503 R8 2.08524 -0.00014 0.00000 -0.00122 -0.00122 2.08402 R9 2.81915 0.00014 0.00000 -0.00303 -0.00295 2.81619 R10 2.08371 0.00004 0.00000 -0.00068 -0.00068 2.08303 R11 2.81333 0.00032 0.00000 0.00094 0.00091 2.81424 R12 2.12836 0.00118 0.00000 -0.00316 -0.00309 2.12526 R13 2.12273 0.00006 0.00000 0.00328 0.00328 2.12602 R14 2.87457 0.00022 0.00000 0.00257 0.00277 2.87734 R15 4.22526 0.00534 0.00000 0.17701 0.17711 4.40237 R16 2.12303 0.00000 0.00000 0.00287 0.00287 2.12590 R17 2.12897 0.00127 0.00000 -0.00410 -0.00402 2.12495 R18 4.21556 0.00535 0.00000 0.17247 0.17242 4.38797 R19 2.66074 0.00111 0.00000 0.00124 0.00121 2.66196 R20 2.66682 0.00040 0.00000 -0.00220 -0.00230 2.66452 R21 2.06741 -0.00086 0.00000 -0.00092 -0.00097 2.06645 R22 2.67068 0.00049 0.00000 -0.00672 -0.00678 2.66390 R23 2.81452 0.00029 0.00000 -0.00155 -0.00149 2.81303 R24 2.06142 0.00019 0.00000 0.00307 0.00313 2.06455 R25 2.80726 0.00054 0.00000 0.00420 0.00408 2.81134 R26 2.30663 0.00088 0.00000 -0.00031 -0.00031 2.30633 R27 2.30644 0.00045 0.00000 0.00002 0.00002 2.30646 A1 2.06594 -0.00008 0.00000 -0.00255 -0.00282 2.06312 A2 2.10145 0.00000 0.00000 -0.00078 -0.00065 2.10080 A3 2.10483 0.00009 0.00000 0.00239 0.00250 2.10733 A4 2.06312 -0.00001 0.00000 -0.00070 -0.00080 2.06232 A5 2.10294 -0.00003 0.00000 -0.00185 -0.00180 2.10114 A6 2.10467 0.00005 0.00000 0.00242 0.00248 2.10716 A7 2.08970 0.00005 0.00000 0.00787 0.00782 2.09753 A8 2.10334 0.00009 0.00000 -0.00788 -0.00800 2.09533 A9 2.01211 -0.00009 0.00000 0.00710 0.00710 2.01921 A10 2.09433 0.00018 0.00000 0.00598 0.00598 2.10030 A11 2.11381 -0.00038 0.00000 -0.01649 -0.01673 2.09707 A12 2.01755 0.00009 0.00000 0.00335 0.00335 2.02090 A13 1.89258 0.00066 0.00000 0.02504 0.02483 1.91741 A14 1.88959 -0.00023 0.00000 -0.01122 -0.01129 1.87830 A15 1.98545 -0.00012 0.00000 -0.00261 -0.00275 1.98269 A16 1.87280 -0.00021 0.00000 -0.00931 -0.00921 1.86359 A17 1.89693 -0.00003 0.00000 0.00924 0.00922 1.90615 A18 1.92308 -0.00007 0.00000 -0.01109 -0.01124 1.91184 A19 1.95152 -0.00086 0.00000 -0.04944 -0.04926 1.90225 A20 1.98120 0.00016 0.00000 -0.00024 -0.00056 1.98063 A21 1.89822 -0.00029 0.00000 -0.01483 -0.01486 1.88336 A22 1.88331 0.00027 0.00000 0.02643 0.02660 1.90991 A23 1.92290 -0.00023 0.00000 -0.01032 -0.01038 1.91252 A24 1.90681 0.00026 0.00000 0.00461 0.00430 1.91111 A25 1.86765 -0.00019 0.00000 -0.00526 -0.00517 1.86248 A26 1.96135 -0.00099 0.00000 -0.05609 -0.05589 1.90546 A27 1.88463 -0.00004 0.00000 -0.00168 -0.00178 1.88285 A28 2.18581 0.00022 0.00000 0.01182 0.01182 2.19762 A29 2.11148 -0.00001 0.00000 -0.01170 -0.01167 2.09982 A30 1.86689 -0.00020 0.00000 0.00115 0.00110 1.86799 A31 2.19783 -0.00001 0.00000 0.00624 0.00580 2.20363 A32 1.86628 0.00036 0.00000 -0.00015 -0.00018 1.86610 A33 2.12836 -0.00060 0.00000 -0.02292 -0.02323 2.10512 A34 1.46184 0.00072 0.00000 0.01187 0.01194 1.47378 A35 1.62545 -0.00047 0.00000 0.00098 0.00100 1.62645 A36 1.60313 0.00018 0.00000 -0.00931 -0.00935 1.59377 A37 1.90178 0.00009 0.00000 0.00090 0.00093 1.90271 A38 2.02825 0.00008 0.00000 -0.00070 -0.00073 2.02752 A39 2.35315 -0.00016 0.00000 -0.00020 -0.00020 2.35294 A40 1.54885 0.00034 0.00000 -0.00142 -0.00184 1.54701 A41 1.62660 -0.00051 0.00000 -0.00195 -0.00190 1.62470 A42 1.53524 0.00054 0.00000 0.00373 0.00391 1.53916 A43 1.90397 -0.00018 0.00000 -0.00003 0.00010 1.90407 A44 2.02210 0.00006 0.00000 0.00317 0.00321 2.02531 A45 2.35712 0.00011 0.00000 -0.00315 -0.00331 2.35381 D1 0.02045 -0.00018 0.00000 -0.01036 -0.01055 0.00990 D2 2.99411 -0.00008 0.00000 -0.01102 -0.01109 2.98302 D3 -2.96353 -0.00020 0.00000 -0.00388 -0.00399 -2.96752 D4 0.01014 -0.00010 0.00000 -0.00453 -0.00453 0.00561 D5 -2.97712 0.00006 0.00000 0.01960 0.01964 -2.95748 D6 0.53796 0.00041 0.00000 0.04121 0.04123 0.57919 D7 0.00654 0.00007 0.00000 0.01280 0.01276 0.01930 D8 -2.76156 0.00042 0.00000 0.03442 0.03434 -2.72722 D9 3.00801 -0.00039 0.00000 -0.04142 -0.04132 2.96669 D10 -0.56704 -0.00026 0.00000 -0.02100 -0.02093 -0.58798 D11 0.03452 -0.00047 0.00000 -0.04034 -0.04035 -0.00583 D12 2.74265 -0.00035 0.00000 -0.01991 -0.01996 2.72269 D13 2.64713 0.00063 0.00000 0.04618 0.04643 2.69356 D14 -1.60946 0.00061 0.00000 0.04251 0.04254 -1.56691 D15 0.53447 0.00027 0.00000 0.01823 0.01826 0.55273 D16 -0.90967 0.00079 0.00000 0.06614 0.06632 -0.84334 D17 1.11694 0.00077 0.00000 0.06247 0.06244 1.17937 D18 -3.02232 0.00042 0.00000 0.03819 0.03815 -2.98417 D19 -0.52304 -0.00040 0.00000 -0.04098 -0.04089 -0.56393 D20 1.62412 -0.00080 0.00000 -0.06543 -0.06530 1.55883 D21 -2.63891 -0.00103 0.00000 -0.06529 -0.06524 -2.70414 D22 2.97653 -0.00009 0.00000 -0.02104 -0.02103 2.95550 D23 -1.15948 -0.00049 0.00000 -0.04548 -0.04544 -1.20493 D24 0.86067 -0.00072 0.00000 -0.04534 -0.04538 0.81529 D25 -0.67500 -0.00019 0.00000 -0.02319 -0.02330 -0.69831 D26 -2.71244 -0.00015 0.00000 -0.01802 -0.01785 -2.73029 D27 1.49144 0.00006 0.00000 -0.00467 -0.00432 1.48712 D28 -0.00275 0.00016 0.00000 0.01214 0.01213 0.00937 D29 -2.13630 0.00060 0.00000 0.03930 0.03928 -2.09702 D30 2.09988 0.00080 0.00000 0.04896 0.04904 2.14892 D31 -2.11297 -0.00059 0.00000 -0.02470 -0.02467 -2.13764 D32 2.03667 -0.00015 0.00000 0.00247 0.00248 2.03915 D33 -0.01034 0.00005 0.00000 0.01213 0.01224 0.00190 D34 2.12271 -0.00027 0.00000 -0.01256 -0.01252 2.11019 D35 -0.01084 0.00016 0.00000 0.01460 0.01463 0.00380 D36 -2.05784 0.00036 0.00000 0.02426 0.02439 -2.03345 D37 -1.89751 0.00021 0.00000 0.01341 0.01329 -1.88422 D38 0.00052 0.00035 0.00000 0.01446 0.01440 0.01492 D39 2.35818 0.00016 0.00000 0.01333 0.01330 2.37148 D40 0.77891 0.00006 0.00000 -0.01291 -0.01285 0.76606 D41 -1.38262 -0.00047 0.00000 -0.03233 -0.03244 -1.41506 D42 2.81901 -0.00023 0.00000 -0.01954 -0.01947 2.79954 D43 1.78435 0.00030 0.00000 0.01245 0.01220 1.79654 D44 -0.11895 0.00046 0.00000 0.01255 0.01218 -0.10677 D45 -2.47545 0.00033 0.00000 0.01555 0.01534 -2.46011 D46 1.63953 -0.00062 0.00000 0.00137 0.00138 1.64091 D47 0.04822 -0.00036 0.00000 -0.00364 -0.00368 0.04454 D48 -3.09047 -0.00007 0.00000 -0.00312 -0.00312 -3.09358 D49 -1.66105 0.00067 0.00000 0.00220 0.00237 -1.65868 D50 -0.03879 0.00025 0.00000 -0.00036 -0.00028 -0.03907 D51 3.10151 -0.00009 0.00000 -0.00111 -0.00094 3.10057 D52 -0.04873 0.00052 0.00000 0.03686 0.03720 -0.01153 D53 2.65009 -0.00020 0.00000 -0.00811 -0.00807 2.64202 D54 -2.68365 0.00052 0.00000 0.03855 0.03891 -2.64475 D55 0.01516 -0.00020 0.00000 -0.00642 -0.00636 0.00880 D56 2.10832 -0.00033 0.00000 -0.01295 -0.01297 2.09535 D57 -2.70057 0.00027 0.00000 -0.00003 0.00002 -2.70055 D58 0.43734 -0.00009 0.00000 -0.00070 -0.00069 0.43665 D59 -1.51385 -0.00025 0.00000 -0.00652 -0.00660 -1.52046 D60 -0.03956 0.00036 0.00000 0.00639 0.00639 -0.03317 D61 3.09835 -0.00001 0.00000 0.00572 0.00568 3.10402 D62 1.58077 0.00016 0.00000 0.00227 0.00178 1.58255 D63 0.01390 -0.00002 0.00000 0.00446 0.00438 0.01828 D64 -3.12604 0.00041 0.00000 0.00541 0.00521 -3.12083 D65 -1.98204 -0.00036 0.00000 -0.03179 -0.03187 -2.01391 D66 2.73428 -0.00053 0.00000 -0.02960 -0.02927 2.70501 D67 -0.40566 -0.00010 0.00000 -0.02865 -0.02844 -0.43411 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.112674 0.001800 NO RMS Displacement 0.027727 0.001200 NO Predicted change in Energy=-1.965492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268430 0.676261 0.327037 2 6 0 1.264840 -0.719525 0.363297 3 6 0 0.072960 -1.382164 0.073844 4 6 0 0.078401 1.329882 0.015544 5 1 0 2.215738 1.231462 0.386586 6 1 0 2.208673 -1.275933 0.457015 7 1 0 0.067299 -2.475561 -0.069850 8 1 0 0.075807 2.412192 -0.193372 9 6 0 -1.231711 -0.774585 0.460588 10 1 0 -2.045446 -1.153564 -0.216925 11 1 0 -1.479880 -1.132526 1.497895 12 6 0 -1.226685 0.747813 0.434776 13 1 0 -1.468380 1.143037 1.459937 14 1 0 -2.037723 1.114226 -0.252536 15 8 0 -2.059621 -0.155948 -2.621146 16 6 0 0.126557 -0.789476 -1.999833 17 1 0 1.006304 -1.415276 -2.173609 18 6 0 0.093076 0.619254 -2.039133 19 1 0 0.939810 1.280414 -2.237870 20 8 0 -1.853716 2.067841 -2.652274 21 8 0 -1.736419 -2.365487 -2.558566 22 6 0 -1.226276 -1.268854 -2.394735 23 6 0 -1.283896 1.008425 -2.446234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396262 0.000000 3 C 2.393819 1.394077 0.000000 4 C 1.392988 2.393457 2.712678 0.000000 5 H 1.099630 2.170507 3.394163 2.171535 0.000000 6 H 2.170717 1.099633 2.172412 3.394587 2.508394 7 H 3.396207 2.169190 1.102814 3.806417 4.308845 8 H 2.169477 3.395782 3.803755 1.102292 2.511928 9 C 2.893699 2.499052 1.490265 2.518579 3.989311 10 H 3.824386 3.388664 2.150453 3.276015 4.920392 11 H 3.492253 2.998561 2.121686 3.269412 4.525598 12 C 2.498466 2.892385 2.521141 1.489232 3.476567 13 H 2.998578 3.484573 3.267051 2.124550 3.838310 14 H 3.385021 3.827377 3.285342 2.143912 4.302807 15 O 4.523304 4.502951 3.648901 3.705532 5.408332 16 C 2.977681 2.623922 2.157380 2.925020 3.760833 17 H 3.270545 2.643256 2.433777 3.631705 3.875893 18 C 2.642625 2.989487 2.910455 2.174144 3.280946 19 H 2.655511 3.297192 3.631084 2.412954 2.918589 20 O 4.534378 5.156402 4.800660 3.375636 5.147296 21 O 5.158300 4.500449 3.342209 4.855447 6.101763 22 C 4.173138 3.756883 2.791906 3.776911 5.082793 23 C 3.783613 4.168373 3.729177 2.831879 4.507998 6 7 8 9 10 6 H 0.000000 7 H 2.510414 0.000000 8 H 4.309801 4.889321 0.000000 9 C 3.476723 2.205019 3.506111 0.000000 10 H 4.308909 2.496597 4.149082 1.124640 0.000000 11 H 3.835286 2.579792 4.224402 1.125040 1.805800 12 C 3.987195 3.509869 2.204816 1.522625 2.170326 13 H 4.514198 4.218152 2.593973 2.175312 2.901593 14 H 4.924246 4.165461 2.480972 2.173892 2.268083 15 O 5.380313 4.051359 4.129102 3.250421 2.603021 16 C 3.256984 2.563441 3.676487 2.810478 2.833535 17 H 2.895736 2.536087 4.408705 3.515421 3.634595 18 C 3.781301 3.668327 2.573277 3.153800 3.322138 19 H 3.925217 4.423679 2.491465 4.027431 4.349738 20 O 6.111588 5.567919 3.144493 4.261008 4.042912 21 O 5.083759 3.075586 5.630677 3.449782 2.654720 22 C 4.464460 2.921399 4.482357 2.897793 2.329633 23 C 5.083815 4.428441 2.982405 3.410492 3.197494 11 12 13 14 15 11 H 0.000000 12 C 2.174857 0.000000 13 H 2.275908 1.124977 0.000000 14 H 2.902256 1.124473 1.804867 0.000000 15 O 4.272740 3.293816 4.323444 2.687775 0.000000 16 C 3.864249 3.181484 4.271819 3.370643 2.359399 17 H 4.443084 4.058185 5.086421 4.399431 3.344561 18 C 4.248939 2.806870 3.867296 2.824398 2.360886 19 H 5.062916 3.481437 4.414978 3.582579 3.347629 20 O 5.254142 3.415483 4.232496 2.588819 2.233519 21 O 4.247456 4.348857 5.341343 4.185326 2.233928 22 C 3.903264 3.474633 4.553496 3.305530 1.408646 23 C 4.492018 2.893338 3.912840 2.322015 1.410003 16 17 18 19 20 16 C 0.000000 17 H 1.093516 0.000000 18 C 1.409676 2.234140 0.000000 19 H 2.236624 2.697275 1.092514 0.000000 20 O 3.537149 4.532211 2.502867 2.931819 0.000000 21 O 2.503333 2.928075 3.539144 4.534053 4.435869 22 C 1.488593 2.248277 2.330686 3.348925 3.404929 23 C 2.328326 3.345693 1.487695 2.249947 1.220455 21 22 23 21 O 0.000000 22 C 1.220528 0.000000 23 C 3.405976 2.278590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334716 0.631355 -0.656426 2 6 0 2.293698 -0.763646 -0.613554 3 6 0 1.322435 -1.369183 0.182325 4 6 0 1.410998 1.341015 0.107475 5 1 0 2.970966 1.146488 -1.390599 6 1 0 2.901170 -1.359637 -1.309947 7 1 0 1.150235 -2.456451 0.116027 8 1 0 1.294240 2.428604 -0.028780 9 6 0 0.889981 -0.722887 1.453613 10 1 0 -0.155424 -1.047912 1.711104 11 1 0 1.559560 -1.103111 2.273862 12 6 0 0.946423 0.798178 1.414116 13 1 0 1.646790 1.170283 2.211986 14 1 0 -0.068924 1.217795 1.653762 15 8 0 -2.048368 0.024460 0.281943 16 6 0 -0.284310 -0.714281 -1.099767 17 1 0 0.066722 -1.368643 -1.902490 18 6 0 -0.267071 0.695210 -1.114787 19 1 0 0.107070 1.328254 -1.922786 20 8 0 -1.842981 2.238239 0.068392 21 8 0 -1.914263 -2.197013 0.088270 22 6 0 -1.426796 -1.127112 -0.239416 23 6 0 -1.391325 1.151157 -0.253741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233527 0.8913899 0.6807424 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 471.5973629508 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) = -0.498972324420E-01 A.U. after 15 cycles Convg = 0.2840D-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 6 0.000427965 0.000224128 0.000672683 2 6 0.000415100 0.000006276 0.000353148 3 6 0.000051042 -0.000571963 0.000567362 4 6 -0.000199423 0.000294278 0.000069842 5 1 -0.000033940 0.000006706 0.000121577 6 1 -0.000047234 -0.000013259 0.000064639 7 1 -0.000176638 0.000176098 -0.000519565 8 1 -0.000055277 0.000023297 -0.000171626 9 6 0.000346191 0.000903010 -0.000078367 10 1 -0.001030254 -0.001044421 0.002141804 11 1 -0.000036650 0.000170820 0.000058264 12 6 0.000525395 -0.000747062 -0.000324876 13 1 0.000236796 -0.000136238 0.000069781 14 1 -0.001678281 0.000693232 0.002310139 15 8 -0.000294882 0.000389658 -0.001576863 16 6 0.000795417 -0.001335987 -0.001080322 17 1 -0.000340068 0.000307832 0.000382212 18 6 0.000500969 0.000843151 0.000100456 19 1 -0.000067539 -0.000328668 -0.000643044 20 8 -0.000256557 0.000491555 -0.000281186 21 8 -0.000122831 -0.000197165 0.000050794 22 6 0.000531701 -0.000548437 -0.001139191 23 6 0.000508999 0.000393162 -0.001147660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310139 RMS 0.000678246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002595532 RMS 0.000381662 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07576 0.00959 0.01295 0.01397 0.01762 Eigenvalues --- 0.01855 0.02059 0.02220 0.02427 0.02512 Eigenvalues --- 0.02935 0.03099 0.03440 0.03835 0.04264 Eigenvalues --- 0.04586 0.05043 0.05851 0.05939 0.06391 Eigenvalues --- 0.06434 0.07764 0.08237 0.10186 0.10318 Eigenvalues --- 0.10412 0.11298 0.11482 0.12700 0.13197 Eigenvalues --- 0.14287 0.14419 0.15336 0.16501 0.18821 Eigenvalues --- 0.20686 0.22401 0.23335 0.25886 0.26072 Eigenvalues --- 0.27243 0.30252 0.32651 0.34104 0.35205 Eigenvalues --- 0.35855 0.36179 0.36731 0.37070 0.38592 Eigenvalues --- 0.39908 0.41327 0.42494 0.44214 0.44820 Eigenvalues --- 0.51486 0.52446 0.56867 0.70284 0.72739 Eigenvalues --- 0.84761 1.21574 1.22947 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24935 -0.24503 -0.22526 -0.21189 -0.20815 D6 D53 D13 D19 R7 1 -0.20588 0.19866 -0.19651 0.19319 0.19187 RFO step: Lambda0=1.596680842D-06 Lambda=-6.25534165D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488662 RMS(Int)= 0.00016528 Iteration 2 RMS(Cart)= 0.00022635 RMS(Int)= 0.00004613 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 0.00039 0.00000 0.00182 0.00180 2.64036 R2 2.63237 0.00036 0.00000 0.00188 0.00188 2.63425 R3 2.07800 -0.00002 0.00000 -0.00031 -0.00031 2.07769 R4 5.01819 0.00044 0.00000 0.04844 0.04837 5.06656 R5 2.63442 0.00045 0.00000 -0.00086 -0.00089 2.63354 R6 2.07800 -0.00003 0.00000 -0.00007 -0.00007 2.07793 R7 4.99503 0.00044 0.00000 0.03243 0.03250 5.02754 R8 2.08402 -0.00011 0.00000 -0.00106 -0.00106 2.08295 R9 2.81619 0.00024 0.00000 -0.00044 -0.00043 2.81577 R10 2.08303 0.00006 0.00000 -0.00025 -0.00025 2.08278 R11 2.81424 0.00008 0.00000 0.00069 0.00069 2.81493 R12 2.12526 0.00061 0.00000 -0.00197 -0.00194 2.12332 R13 2.12602 0.00001 0.00000 0.00189 0.00189 2.12790 R14 2.87734 0.00002 0.00000 0.00000 0.00010 2.87744 R15 4.40237 0.00208 0.00000 0.09667 0.09670 4.49907 R16 2.12590 -0.00004 0.00000 0.00174 0.00174 2.12764 R17 2.12495 0.00093 0.00000 -0.00229 -0.00226 2.12268 R18 4.38797 0.00260 0.00000 0.09601 0.09597 4.48395 R19 2.66196 0.00104 0.00000 0.00112 0.00109 2.66305 R20 2.66452 0.00059 0.00000 -0.00070 -0.00075 2.66377 R21 2.06645 -0.00061 0.00000 -0.00044 -0.00046 2.06598 R22 2.66390 0.00078 0.00000 -0.00147 -0.00151 2.66240 R23 2.81303 0.00027 0.00000 -0.00140 -0.00138 2.81166 R24 2.06455 -0.00023 0.00000 0.00120 0.00122 2.06577 R25 2.81134 0.00058 0.00000 0.00147 0.00143 2.81277 R26 2.30633 0.00059 0.00000 -0.00012 -0.00012 2.30620 R27 2.30646 0.00022 0.00000 0.00003 0.00003 2.30650 A1 2.06312 -0.00007 0.00000 -0.00191 -0.00198 2.06114 A2 2.10080 0.00005 0.00000 0.00035 0.00038 2.10118 A3 2.10733 0.00003 0.00000 0.00116 0.00118 2.10851 A4 2.06232 0.00004 0.00000 -0.00020 -0.00022 2.06209 A5 2.10114 0.00001 0.00000 -0.00050 -0.00048 2.10066 A6 2.10716 -0.00003 0.00000 0.00058 0.00060 2.10776 A7 2.09753 0.00017 0.00000 0.00541 0.00540 2.10293 A8 2.09533 -0.00010 0.00000 -0.00550 -0.00553 2.08981 A9 2.01921 -0.00003 0.00000 0.00317 0.00317 2.02238 A10 2.10030 0.00004 0.00000 0.00275 0.00274 2.10304 A11 2.09707 -0.00008 0.00000 -0.00887 -0.00893 2.08815 A12 2.02090 0.00002 0.00000 0.00163 0.00162 2.02252 A13 1.91741 0.00002 0.00000 0.00977 0.00964 1.92705 A14 1.87830 0.00005 0.00000 -0.00561 -0.00561 1.87269 A15 1.98269 0.00000 0.00000 -0.00088 -0.00092 1.98178 A16 1.86359 -0.00012 0.00000 -0.00598 -0.00594 1.85765 A17 1.90615 0.00013 0.00000 0.00867 0.00872 1.91487 A18 1.91184 -0.00009 0.00000 -0.00665 -0.00672 1.90512 A19 1.90225 -0.00014 0.00000 -0.02596 -0.02593 1.87632 A20 1.98063 0.00021 0.00000 -0.00020 -0.00031 1.98032 A21 1.88336 -0.00019 0.00000 -0.00876 -0.00876 1.87460 A22 1.90991 -0.00011 0.00000 0.01288 0.01288 1.92279 A23 1.91252 -0.00014 0.00000 -0.00619 -0.00623 1.90628 A24 1.91111 0.00023 0.00000 0.00543 0.00539 1.91650 A25 1.86248 -0.00002 0.00000 -0.00360 -0.00358 1.85890 A26 1.90546 -0.00039 0.00000 -0.03150 -0.03140 1.87406 A27 1.88285 0.00010 0.00000 0.00009 0.00004 1.88289 A28 2.19762 -0.00015 0.00000 0.00189 0.00187 2.19949 A29 2.09982 0.00034 0.00000 0.00012 0.00015 2.09996 A30 1.86799 -0.00004 0.00000 0.00070 0.00068 1.86866 A31 2.20363 -0.00035 0.00000 -0.00167 -0.00174 2.20188 A32 1.86610 0.00020 0.00000 0.00003 0.00002 1.86612 A33 2.10512 0.00017 0.00000 -0.00740 -0.00751 2.09762 A34 1.47378 0.00042 0.00000 0.01012 0.01015 1.48393 A35 1.62645 -0.00023 0.00000 -0.00062 -0.00064 1.62581 A36 1.59377 0.00000 0.00000 -0.00844 -0.00844 1.58533 A37 1.90271 -0.00004 0.00000 -0.00012 -0.00010 1.90261 A38 2.02752 0.00014 0.00000 -0.00119 -0.00119 2.02633 A39 2.35294 -0.00010 0.00000 0.00132 0.00130 2.35424 A40 1.54701 0.00012 0.00000 0.00002 -0.00009 1.54692 A41 1.62470 -0.00005 0.00000 -0.00060 -0.00060 1.62410 A42 1.53916 0.00021 0.00000 -0.00045 -0.00039 1.53877 A43 1.90407 -0.00021 0.00000 -0.00054 -0.00049 1.90358 A44 2.02531 0.00003 0.00000 0.00041 0.00042 2.02572 A45 2.35381 0.00017 0.00000 0.00013 0.00007 2.35388 D1 0.00990 -0.00011 0.00000 -0.00452 -0.00456 0.00533 D2 2.98302 0.00000 0.00000 -0.00518 -0.00519 2.97783 D3 -2.96752 -0.00014 0.00000 -0.00186 -0.00190 -2.96941 D4 0.00561 -0.00003 0.00000 -0.00253 -0.00252 0.00309 D5 -2.95748 -0.00003 0.00000 0.00823 0.00823 -2.94925 D6 0.57919 0.00002 0.00000 0.02095 0.02094 0.60013 D7 0.01930 0.00000 0.00000 0.00549 0.00547 0.02477 D8 -2.72722 0.00005 0.00000 0.01820 0.01818 -2.70904 D9 2.96669 -0.00003 0.00000 -0.02116 -0.02112 2.94558 D10 -0.58798 0.00009 0.00000 -0.01191 -0.01187 -0.59985 D11 -0.00583 -0.00014 0.00000 -0.02038 -0.02038 -0.02621 D12 2.72269 -0.00002 0.00000 -0.01113 -0.01113 2.71155 D13 2.69356 0.00021 0.00000 0.02852 0.02860 2.72216 D14 -1.56691 0.00011 0.00000 0.02346 0.02348 -1.54343 D15 0.55273 0.00002 0.00000 0.01053 0.01052 0.56325 D16 -0.84334 0.00037 0.00000 0.03800 0.03807 -0.80527 D17 1.17937 0.00027 0.00000 0.03295 0.03295 1.21232 D18 -2.98417 0.00019 0.00000 0.02001 0.01998 -2.96418 D19 -0.56393 0.00002 0.00000 -0.02097 -0.02093 -0.58486 D20 1.55883 -0.00015 0.00000 -0.03516 -0.03513 1.52370 D21 -2.70414 -0.00034 0.00000 -0.03741 -0.03743 -2.74157 D22 2.95550 0.00006 0.00000 -0.00919 -0.00918 2.94632 D23 -1.20493 -0.00011 0.00000 -0.02338 -0.02337 -1.22830 D24 0.81529 -0.00029 0.00000 -0.02563 -0.02567 0.78961 D25 -0.69831 0.00000 0.00000 -0.01748 -0.01745 -0.71575 D26 -2.73029 0.00000 0.00000 -0.01258 -0.01246 -2.74275 D27 1.48712 0.00010 0.00000 -0.00597 -0.00577 1.48135 D28 0.00937 -0.00008 0.00000 0.00554 0.00554 0.01491 D29 -2.09702 0.00012 0.00000 0.02133 0.02132 -2.07570 D30 2.14892 0.00009 0.00000 0.02610 0.02614 2.17506 D31 -2.13764 -0.00020 0.00000 -0.01299 -0.01298 -2.15062 D32 2.03915 -0.00001 0.00000 0.00280 0.00280 2.04195 D33 0.00190 -0.00003 0.00000 0.00758 0.00762 0.00953 D34 2.11019 -0.00008 0.00000 -0.00697 -0.00695 2.10323 D35 0.00380 0.00011 0.00000 0.00881 0.00882 0.01262 D36 -2.03345 0.00008 0.00000 0.01359 0.01365 -2.01980 D37 -1.88422 0.00038 0.00000 0.01374 0.01371 -1.87052 D38 0.01492 0.00037 0.00000 0.01393 0.01393 0.02885 D39 2.37148 0.00025 0.00000 0.01434 0.01436 2.38584 D40 0.76606 0.00031 0.00000 -0.00447 -0.00447 0.76159 D41 -1.41506 -0.00003 0.00000 -0.01664 -0.01675 -1.43180 D42 2.79954 0.00002 0.00000 -0.01016 -0.01018 2.78936 D43 1.79654 0.00004 0.00000 0.00407 0.00400 1.80054 D44 -0.10677 0.00024 0.00000 0.00460 0.00448 -0.10229 D45 -2.46011 0.00005 0.00000 0.00450 0.00443 -2.45568 D46 1.64091 -0.00044 0.00000 -0.00069 -0.00070 1.64021 D47 0.04454 -0.00034 0.00000 -0.00350 -0.00350 0.04103 D48 -3.09358 -0.00025 0.00000 -0.00502 -0.00502 -3.09860 D49 -1.65868 0.00037 0.00000 0.00267 0.00271 -1.65597 D50 -0.03907 0.00036 0.00000 0.00204 0.00205 -0.03702 D51 3.10057 0.00008 0.00000 0.00318 0.00322 3.10378 D52 -0.01153 0.00027 0.00000 0.02392 0.02396 0.01244 D53 2.64202 0.00041 0.00000 0.00298 0.00301 2.64503 D54 -2.64475 -0.00012 0.00000 0.01857 0.01860 -2.62615 D55 0.00880 0.00002 0.00000 -0.00236 -0.00235 0.00645 D56 2.09535 -0.00037 0.00000 -0.01237 -0.01241 2.08294 D57 -2.70055 0.00000 0.00000 -0.00188 -0.00189 -2.70244 D58 0.43665 -0.00012 0.00000 0.00003 0.00003 0.43668 D59 -1.52046 -0.00017 0.00000 -0.00679 -0.00682 -1.52728 D60 -0.03317 0.00020 0.00000 0.00371 0.00370 -0.02947 D61 3.10402 0.00008 0.00000 0.00561 0.00561 3.10964 D62 1.58255 -0.00013 0.00000 0.00009 -0.00004 1.58251 D63 0.01828 -0.00023 0.00000 0.00030 0.00029 0.01857 D64 -3.12083 0.00013 0.00000 -0.00115 -0.00119 -3.12203 D65 -2.01391 -0.00018 0.00000 -0.01766 -0.01772 -2.03163 D66 2.70501 -0.00028 0.00000 -0.01744 -0.01739 2.68762 D67 -0.43411 0.00008 0.00000 -0.01889 -0.01887 -0.45298 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.063546 0.001800 NO RMS Displacement 0.014904 0.001200 NO Predicted change in Energy=-3.246905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262335 0.676567 0.333584 2 6 0 1.259907 -0.720041 0.374781 3 6 0 0.071117 -1.384450 0.079005 4 6 0 0.073236 1.325702 0.005163 5 1 0 2.208104 1.233304 0.399860 6 1 0 2.203884 -1.274665 0.476792 7 1 0 0.064910 -2.474940 -0.081460 8 1 0 0.068094 2.405397 -0.216164 9 6 0 -1.232052 -0.777423 0.470776 10 1 0 -2.058335 -1.167230 -0.183297 11 1 0 -1.462537 -1.125370 1.516611 12 6 0 -1.227643 0.744944 0.440284 13 1 0 -1.442742 1.137013 1.473559 14 1 0 -2.057255 1.114821 -0.220534 15 8 0 -2.054245 -0.150456 -2.640564 16 6 0 0.128645 -0.787382 -2.012058 17 1 0 1.007716 -1.415059 -2.180875 18 6 0 0.096789 0.620690 -2.047530 19 1 0 0.942785 1.279858 -2.259148 20 8 0 -1.846873 2.073179 -2.664173 21 8 0 -1.736008 -2.360289 -2.573934 22 6 0 -1.222973 -1.264914 -2.410596 23 6 0 -1.278716 1.012651 -2.459648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397217 0.000000 3 C 2.394076 1.393608 0.000000 4 C 1.393985 2.393715 2.711160 0.000000 5 H 1.099467 2.171465 3.394451 2.173013 0.000000 6 H 2.171250 1.099594 2.172322 3.394703 2.509152 7 H 3.396776 2.171600 1.102250 3.801639 4.309991 8 H 2.171931 3.396762 3.801325 1.102158 2.516531 9 C 2.890480 2.494468 1.490040 2.518672 3.985314 10 H 3.833223 3.394430 2.156514 3.285395 4.930024 11 H 3.474400 2.979894 2.118001 3.263561 4.503785 12 C 2.493200 2.887624 2.520242 1.489596 3.470517 13 H 2.971363 3.458363 3.254893 2.118958 3.806676 14 H 3.393934 3.837275 3.296369 2.152766 4.311869 15 O 4.530919 4.516674 3.665510 3.702039 5.415403 16 C 2.988384 2.642214 2.175396 2.921879 3.771561 17 H 3.280585 2.660457 2.446470 3.628194 3.887795 18 C 2.651665 3.002998 2.922910 2.170518 3.289782 19 H 2.681107 3.322310 3.650384 2.425968 2.945085 20 O 4.539190 5.166178 4.812371 3.372075 5.151362 21 O 5.163934 4.512299 3.355004 4.848880 6.108468 22 C 4.180506 3.770929 2.808394 3.771915 5.090388 23 C 3.791047 4.181007 3.743381 2.828616 4.514797 6 7 8 9 10 6 H 0.000000 7 H 2.515456 0.000000 8 H 4.310990 4.882197 0.000000 9 C 3.471736 2.206500 3.506081 0.000000 10 H 4.314368 2.495726 4.157696 1.123612 0.000000 11 H 3.813942 2.590031 4.220386 1.126038 1.801782 12 C 3.981900 3.508641 2.206120 1.522678 2.176077 13 H 4.484152 4.211568 2.597420 2.171412 2.904077 14 H 4.934898 4.172446 2.486507 2.177028 2.282354 15 O 5.395686 4.055005 4.112715 3.278647 2.659324 16 C 3.276956 2.564981 3.663705 2.831265 2.876027 17 H 2.917829 2.533728 4.397597 3.529078 3.667752 18 C 3.795316 3.667339 2.557323 3.172129 3.364012 19 H 3.949851 4.428487 2.491125 4.051518 4.393644 20 O 6.122283 5.568726 3.125734 4.281569 4.086527 21 O 5.099830 3.077154 5.614768 3.468385 2.691176 22 C 4.481123 2.923642 4.466941 2.922334 2.380805 23 C 5.097352 4.429944 2.964263 3.434228 3.246760 11 12 13 14 15 11 H 0.000000 12 C 2.170652 0.000000 13 H 2.262880 1.125897 0.000000 14 H 2.896518 1.123275 1.802240 0.000000 15 O 4.310764 3.313102 4.354024 2.730839 0.000000 16 C 3.885563 3.193982 4.280431 3.406772 2.359174 17 H 4.456172 4.066069 5.086522 4.431397 3.344568 18 C 4.264191 2.821131 3.877476 2.867401 2.360784 19 H 5.082032 3.504829 4.432183 3.630899 3.342673 20 O 5.278009 3.432973 4.261520 2.633264 2.233408 21 O 4.281632 4.357341 5.357176 4.209285 2.233624 22 C 3.936981 3.488133 4.572113 3.339991 1.409225 23 C 4.518358 2.912710 3.938590 2.372803 1.409607 16 17 18 19 20 16 C 0.000000 17 H 1.093272 0.000000 18 C 1.408879 2.234243 0.000000 19 H 2.235477 2.696835 1.093158 0.000000 20 O 3.537051 4.533217 2.503556 2.928412 0.000000 21 O 2.503332 2.928476 3.538711 4.530528 4.435771 22 C 1.487864 2.247507 2.330041 3.345042 3.405351 23 C 2.328329 3.346529 1.488451 2.246479 1.220390 21 22 23 21 O 0.000000 22 C 1.220545 0.000000 23 C 3.405715 2.278775 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329556 0.647003 -0.664139 2 6 0 2.302276 -0.749349 -0.623231 3 6 0 1.338882 -1.365055 0.173590 4 6 0 1.395243 1.344516 0.099882 5 1 0 2.960321 1.169725 -1.397437 6 1 0 2.913806 -1.337872 -1.322358 7 1 0 1.159073 -2.449778 0.096125 8 1 0 1.258793 2.429581 -0.037109 9 6 0 0.919208 -0.726072 1.452570 10 1 0 -0.110526 -1.069469 1.742792 11 1 0 1.616443 -1.095425 2.255941 12 6 0 0.961649 0.795551 1.414998 13 1 0 1.689094 1.165347 2.190703 14 1 0 -0.043284 1.211412 1.695916 15 8 0 -2.054813 0.015374 0.288533 16 6 0 -0.295391 -0.711611 -1.104890 17 1 0 0.055751 -1.363324 -1.909386 18 6 0 -0.283053 0.697179 -1.114788 19 1 0 0.068639 1.333392 -1.931206 20 8 0 -1.858284 2.230617 0.083130 21 8 0 -1.908318 -2.204861 0.093168 22 6 0 -1.429365 -1.132282 -0.238357 23 6 0 -1.405135 1.146350 -0.246073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218422 0.8856543 0.6779881 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 471.0244895069 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) = -0.502662194036E-01 A.U. after 14 cycles Convg = 0.6839D-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 6 -0.000291777 0.000148167 -0.000499852 2 6 0.000196032 -0.000009125 -0.000600323 3 6 -0.000161890 -0.000081557 0.000050195 4 6 0.000149225 0.000274003 0.000383140 5 1 -0.000009452 -0.000018515 -0.000034536 6 1 -0.000007830 0.000017728 -0.000072849 7 1 -0.000035342 0.000021574 -0.000057958 8 1 0.000012809 0.000064468 0.000105137 9 6 0.000396199 0.000537200 0.000590457 10 1 -0.000275556 -0.000628913 0.000404942 11 1 -0.000085998 -0.000052268 -0.000046616 12 6 0.000449094 -0.000672531 0.000280738 13 1 -0.000059509 0.000028304 -0.000041115 14 1 -0.000804686 0.000525328 0.000587177 15 8 -0.000173959 0.000240753 -0.001351130 16 6 0.000721350 -0.000944164 -0.000643567 17 1 -0.000338924 0.000311879 0.000946827 18 6 0.000706624 0.000602072 -0.000676266 19 1 -0.000027874 -0.000407464 0.000624552 20 8 -0.000130165 0.000448509 -0.000203776 21 8 0.000015193 -0.000143494 0.000077577 22 6 -0.000107979 -0.000369143 0.000098071 23 6 -0.000135584 0.000107190 0.000079176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351130 RMS 0.000412076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001335008 RMS 0.000244751 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07571 0.00994 0.01163 0.01396 0.01761 Eigenvalues --- 0.01813 0.02057 0.02193 0.02415 0.02508 Eigenvalues --- 0.02931 0.03097 0.03437 0.03836 0.04261 Eigenvalues --- 0.04585 0.05037 0.05843 0.05934 0.06386 Eigenvalues --- 0.06429 0.07742 0.08192 0.10157 0.10272 Eigenvalues --- 0.10420 0.11293 0.11477 0.12688 0.13180 Eigenvalues --- 0.14220 0.14392 0.15306 0.16440 0.18800 Eigenvalues --- 0.20652 0.22362 0.23307 0.25846 0.26036 Eigenvalues --- 0.27157 0.30226 0.32645 0.34093 0.35201 Eigenvalues --- 0.35849 0.36172 0.36725 0.37053 0.38557 Eigenvalues --- 0.39887 0.41317 0.42476 0.44145 0.44792 Eigenvalues --- 0.51361 0.52386 0.56813 0.70144 0.72686 Eigenvalues --- 0.84731 1.21557 1.22945 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24855 -0.24436 -0.22554 -0.21186 -0.20812 D6 D53 D13 R7 D19 1 -0.20431 0.19916 -0.19412 0.19376 0.19179 RFO step: Lambda0=5.884467605D-07 Lambda=-6.30693091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432377 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00003 0.00000 0.00020 0.00020 2.64056 R2 2.63425 -0.00021 0.00000 0.00079 0.00080 2.63505 R3 2.07769 -0.00002 0.00000 -0.00002 -0.00002 2.07767 R4 5.06656 -0.00050 0.00000 0.00229 0.00229 5.06884 R5 2.63354 0.00018 0.00000 0.00028 0.00028 2.63382 R6 2.07793 -0.00002 0.00000 -0.00016 -0.00016 2.07777 R7 5.02754 -0.00034 0.00000 0.00591 0.00591 5.03345 R8 2.08295 -0.00001 0.00000 -0.00002 -0.00002 2.08293 R9 2.81577 0.00003 0.00000 -0.00021 -0.00021 2.81556 R10 2.08278 0.00004 0.00000 -0.00008 -0.00008 2.08270 R11 2.81493 -0.00002 0.00000 0.00037 0.00038 2.81530 R12 2.12332 0.00049 0.00000 -0.00011 -0.00011 2.12321 R13 2.12790 -0.00001 0.00000 0.00037 0.00037 2.12827 R14 2.87744 0.00004 0.00000 -0.00075 -0.00074 2.87671 R15 4.49907 0.00057 0.00000 0.02691 0.02691 4.52598 R16 2.12764 -0.00002 0.00000 0.00066 0.00066 2.12830 R17 2.12268 0.00083 0.00000 -0.00025 -0.00024 2.12244 R18 4.48395 0.00134 0.00000 0.02789 0.02789 4.51183 R19 2.66305 0.00075 0.00000 0.00052 0.00051 2.66356 R20 2.66377 0.00047 0.00000 0.00020 0.00020 2.66397 R21 2.06598 -0.00052 0.00000 -0.00150 -0.00150 2.06448 R22 2.66240 0.00057 0.00000 0.00056 0.00055 2.66295 R23 2.81166 0.00018 0.00000 0.00009 0.00009 2.81175 R24 2.06577 -0.00027 0.00000 0.00054 0.00054 2.06631 R25 2.81277 0.00057 0.00000 -0.00007 -0.00007 2.81270 R26 2.30620 0.00048 0.00000 0.00012 0.00012 2.30632 R27 2.30650 0.00011 0.00000 0.00001 0.00001 2.30650 A1 2.06114 0.00000 0.00000 0.00016 0.00016 2.06130 A2 2.10118 0.00000 0.00000 -0.00004 -0.00004 2.10114 A3 2.10851 -0.00001 0.00000 -0.00008 -0.00008 2.10843 A4 2.06209 0.00002 0.00000 -0.00103 -0.00103 2.06107 A5 2.10066 -0.00001 0.00000 0.00031 0.00031 2.10097 A6 2.10776 0.00000 0.00000 0.00048 0.00048 2.10824 A7 2.10293 0.00000 0.00000 0.00064 0.00064 2.10357 A8 2.08981 0.00006 0.00000 -0.00107 -0.00108 2.08873 A9 2.02238 -0.00002 0.00000 0.00049 0.00049 2.02288 A10 2.10304 0.00000 0.00000 0.00080 0.00080 2.10384 A11 2.08815 0.00005 0.00000 -0.00213 -0.00213 2.08601 A12 2.02252 -0.00001 0.00000 0.00042 0.00042 2.02294 A13 1.92705 -0.00011 0.00000 0.00105 0.00104 1.92810 A14 1.87269 0.00022 0.00000 -0.00073 -0.00072 1.87197 A15 1.98178 -0.00016 0.00000 -0.00084 -0.00084 1.98094 A16 1.85765 -0.00010 0.00000 -0.00181 -0.00181 1.85583 A17 1.91487 0.00016 0.00000 0.00305 0.00306 1.91793 A18 1.90512 -0.00001 0.00000 -0.00094 -0.00095 1.90417 A19 1.87632 0.00010 0.00000 -0.00680 -0.00680 1.86952 A20 1.98032 0.00017 0.00000 0.00061 0.00060 1.98093 A21 1.87460 -0.00011 0.00000 -0.00243 -0.00243 1.87218 A22 1.92279 -0.00024 0.00000 0.00280 0.00279 1.92558 A23 1.90628 -0.00005 0.00000 -0.00185 -0.00185 1.90443 A24 1.91650 0.00015 0.00000 0.00317 0.00317 1.91967 A25 1.85890 0.00007 0.00000 -0.00273 -0.00273 1.85617 A26 1.87406 -0.00016 0.00000 -0.00975 -0.00974 1.86432 A27 1.88289 0.00003 0.00000 0.00018 0.00017 1.88307 A28 2.19949 0.00000 0.00000 -0.00052 -0.00052 2.19897 A29 2.09996 0.00012 0.00000 0.00160 0.00160 2.10156 A30 1.86866 -0.00002 0.00000 -0.00060 -0.00060 1.86806 A31 2.20188 -0.00018 0.00000 -0.00096 -0.00096 2.20093 A32 1.86612 0.00010 0.00000 0.00071 0.00071 1.86683 A33 2.09762 0.00018 0.00000 -0.00009 -0.00009 2.09753 A34 1.48393 0.00034 0.00000 0.00558 0.00558 1.48951 A35 1.62581 -0.00015 0.00000 -0.00057 -0.00057 1.62524 A36 1.58533 -0.00004 0.00000 -0.00396 -0.00396 1.58137 A37 1.90261 0.00004 0.00000 0.00028 0.00028 1.90289 A38 2.02633 0.00017 0.00000 0.00007 0.00007 2.02641 A39 2.35424 -0.00021 0.00000 -0.00035 -0.00035 2.35389 A40 1.54692 0.00012 0.00000 0.00136 0.00135 1.54827 A41 1.62410 0.00012 0.00000 0.00131 0.00131 1.62541 A42 1.53877 0.00007 0.00000 -0.00139 -0.00138 1.53738 A43 1.90358 -0.00013 0.00000 -0.00038 -0.00038 1.90320 A44 2.02572 0.00009 0.00000 0.00069 0.00069 2.02641 A45 2.35388 0.00004 0.00000 -0.00031 -0.00031 2.35357 D1 0.00533 -0.00015 0.00000 -0.00014 -0.00014 0.00519 D2 2.97783 -0.00006 0.00000 -0.00162 -0.00162 2.97622 D3 -2.96941 -0.00011 0.00000 -0.00041 -0.00041 -2.96983 D4 0.00309 -0.00001 0.00000 -0.00189 -0.00189 0.00120 D5 -2.94925 0.00001 0.00000 0.00062 0.00062 -2.94863 D6 0.60013 -0.00009 0.00000 0.00309 0.00309 0.60322 D7 0.02477 -0.00004 0.00000 0.00089 0.00089 0.02566 D8 -2.70904 -0.00014 0.00000 0.00337 0.00337 -2.70567 D9 2.94558 0.00007 0.00000 -0.00496 -0.00496 2.94062 D10 -0.59985 0.00018 0.00000 -0.00468 -0.00468 -0.60453 D11 -0.02621 -0.00003 0.00000 -0.00346 -0.00346 -0.02966 D12 2.71155 0.00008 0.00000 -0.00318 -0.00318 2.70837 D13 2.72216 -0.00004 0.00000 0.00981 0.00981 2.73197 D14 -1.54343 -0.00009 0.00000 0.00779 0.00780 -1.53564 D15 0.56325 -0.00005 0.00000 0.00559 0.00559 0.56884 D16 -0.80527 0.00007 0.00000 0.01013 0.01013 -0.79514 D17 1.21232 0.00002 0.00000 0.00811 0.00812 1.22043 D18 -2.96418 0.00007 0.00000 0.00591 0.00591 -2.95827 D19 -0.58486 0.00021 0.00000 -0.00200 -0.00199 -0.58685 D20 1.52370 0.00019 0.00000 -0.00562 -0.00562 1.51808 D21 -2.74157 0.00008 0.00000 -0.00874 -0.00875 -2.75032 D22 2.94632 0.00012 0.00000 0.00024 0.00025 2.94657 D23 -1.22830 0.00009 0.00000 -0.00338 -0.00338 -1.23168 D24 0.78961 -0.00002 0.00000 -0.00650 -0.00651 0.78310 D25 -0.71575 0.00030 0.00000 -0.00391 -0.00390 -0.71966 D26 -2.74275 0.00015 0.00000 -0.00258 -0.00257 -2.74532 D27 1.48135 0.00013 0.00000 -0.00205 -0.00203 1.47933 D28 0.01491 -0.00018 0.00000 -0.00179 -0.00180 0.01312 D29 -2.07570 -0.00012 0.00000 0.00218 0.00218 -2.07351 D30 2.17506 -0.00026 0.00000 0.00474 0.00474 2.17980 D31 -2.15062 -0.00004 0.00000 -0.00491 -0.00491 -2.15553 D32 2.04195 0.00002 0.00000 -0.00093 -0.00093 2.04102 D33 0.00953 -0.00012 0.00000 0.00162 0.00162 0.01115 D34 2.10323 -0.00001 0.00000 -0.00391 -0.00391 2.09932 D35 0.01262 0.00005 0.00000 0.00006 0.00006 0.01269 D36 -2.01980 -0.00008 0.00000 0.00262 0.00262 -2.01718 D37 -1.87052 0.00033 0.00000 0.00649 0.00649 -1.86403 D38 0.02885 0.00039 0.00000 0.00697 0.00697 0.03582 D39 2.38584 0.00016 0.00000 0.00621 0.00622 2.39206 D40 0.76159 0.00037 0.00000 0.00114 0.00114 0.76273 D41 -1.43180 0.00022 0.00000 -0.00388 -0.00389 -1.43570 D42 2.78936 0.00016 0.00000 -0.00181 -0.00182 2.78754 D43 1.80054 0.00003 0.00000 0.00131 0.00131 1.80185 D44 -0.10229 0.00016 0.00000 0.00164 0.00163 -0.10065 D45 -2.45568 0.00011 0.00000 0.00200 0.00199 -2.45369 D46 1.64021 -0.00036 0.00000 -0.00297 -0.00298 1.63723 D47 0.04103 -0.00032 0.00000 -0.00426 -0.00426 0.03677 D48 -3.09860 -0.00025 0.00000 -0.00466 -0.00467 -3.10327 D49 -1.65597 0.00023 0.00000 0.00242 0.00242 -1.65355 D50 -0.03702 0.00039 0.00000 0.00428 0.00428 -0.03275 D51 3.10378 0.00010 0.00000 0.00333 0.00333 3.10711 D52 0.01244 0.00006 0.00000 0.00203 0.00203 0.01447 D53 2.64503 0.00034 0.00000 0.00142 0.00142 2.64646 D54 -2.62615 -0.00017 0.00000 0.00060 0.00060 -2.62555 D55 0.00645 0.00011 0.00000 -0.00001 -0.00001 0.00644 D56 2.08294 -0.00036 0.00000 -0.00373 -0.00373 2.07921 D57 -2.70244 -0.00005 0.00000 0.00198 0.00198 -2.70045 D58 0.43668 -0.00014 0.00000 0.00250 0.00250 0.43917 D59 -1.52728 -0.00018 0.00000 -0.00308 -0.00308 -1.53036 D60 -0.02947 0.00013 0.00000 0.00263 0.00263 -0.02684 D61 3.10964 0.00004 0.00000 0.00315 0.00315 3.11278 D62 1.58251 -0.00016 0.00000 -0.00075 -0.00076 1.58175 D63 0.01857 -0.00031 0.00000 -0.00263 -0.00263 0.01594 D64 -3.12203 0.00006 0.00000 -0.00143 -0.00143 -3.12345 D65 -2.03163 -0.00003 0.00000 -0.00164 -0.00164 -2.03327 D66 2.68762 -0.00018 0.00000 -0.00351 -0.00351 2.68411 D67 -0.45298 0.00020 0.00000 -0.00231 -0.00231 -0.45529 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.019288 0.001800 NO RMS Displacement 0.004325 0.001200 NO Predicted change in Energy=-3.133197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259981 0.677936 0.334313 2 6 0 1.258960 -0.718772 0.375736 3 6 0 0.070492 -1.383287 0.078209 4 6 0 0.070439 1.326164 0.003921 5 1 0 2.205055 1.235639 0.402178 6 1 0 2.203260 -1.272687 0.477714 7 1 0 0.064634 -2.473045 -0.087082 8 1 0 0.063893 2.405638 -0.218239 9 6 0 -1.232112 -0.778031 0.474164 10 1 0 -2.061545 -1.172340 -0.173091 11 1 0 -1.456454 -1.124056 1.522180 12 6 0 -1.229006 0.743914 0.442005 13 1 0 -1.438610 1.135116 1.477120 14 1 0 -2.063301 1.115829 -0.211516 15 8 0 -2.051680 -0.148472 -2.648224 16 6 0 0.129092 -0.789835 -2.015035 17 1 0 1.007386 -1.417665 -2.182181 18 6 0 0.099120 0.618581 -2.050113 19 1 0 0.946853 1.276013 -2.261660 20 8 0 -1.841224 2.075551 -2.666078 21 8 0 -1.738605 -2.359165 -2.576205 22 6 0 -1.223207 -1.264620 -2.414722 23 6 0 -1.275281 1.013498 -2.462959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397323 0.000000 3 C 2.393556 1.393757 0.000000 4 C 1.394406 2.394283 2.710469 0.000000 5 H 1.099456 2.171525 3.394126 2.173335 0.000000 6 H 2.171467 1.099511 2.172680 3.395207 2.509464 7 H 3.396337 2.172116 1.102238 3.800303 4.309886 8 H 2.172762 3.397489 3.800510 1.102117 2.517615 9 C 2.889624 2.493720 1.489930 2.519009 3.984240 10 H 3.835820 3.395981 2.157135 3.289258 4.932867 11 H 3.469469 2.975241 2.117503 3.261915 4.497689 12 C 2.492188 2.886835 2.519132 1.489795 3.469315 13 H 2.966044 3.453525 3.252183 2.117556 3.800250 14 H 3.396156 3.840318 3.298877 2.154878 4.313911 15 O 4.532722 4.519946 3.669035 3.702947 5.416688 16 C 2.992105 2.645267 2.176532 2.925248 3.775591 17 H 3.284522 2.663584 2.447103 3.631186 3.892730 18 C 2.652660 3.003080 2.921994 2.172683 3.290813 19 H 2.682316 3.321512 3.648955 2.429707 2.946309 20 O 4.535762 5.164496 4.811375 3.368224 5.147039 21 O 5.165909 4.515556 3.357244 4.848850 6.111124 22 C 4.182934 3.774355 2.811128 3.772999 5.093054 23 C 3.790103 4.181068 3.743423 2.827405 4.513434 6 7 8 9 10 6 H 0.000000 7 H 2.516659 0.000000 8 H 4.311765 4.880446 0.000000 9 C 3.470804 2.206722 3.506395 0.000000 10 H 4.315343 2.493967 4.161906 1.123556 0.000000 11 H 3.808741 2.592915 4.218916 1.126233 1.800670 12 C 3.981005 3.507458 2.206544 1.522288 2.177957 13 H 4.478789 4.210142 2.597304 2.169953 2.904410 14 H 4.937974 4.174159 2.487691 2.178931 2.288493 15 O 5.398135 4.054858 4.111442 3.288973 2.678561 16 C 3.278584 2.560147 3.666575 2.837099 2.887553 17 H 2.919961 2.528250 4.400556 3.532797 3.676271 18 C 3.793970 3.662353 2.559409 3.177212 3.376253 19 H 3.946974 4.422956 2.496245 4.056072 4.405340 20 O 6.119802 5.565361 3.119350 4.286615 4.100283 21 O 5.103446 3.075772 5.613587 3.472934 2.699593 22 C 4.484075 2.921768 4.466762 2.929592 2.395044 23 C 5.096513 4.426753 2.961454 3.440659 3.261839 11 12 13 14 15 11 H 0.000000 12 C 2.169752 0.000000 13 H 2.259691 1.126249 0.000000 14 H 2.896731 1.123147 1.800584 0.000000 15 O 4.324157 3.320039 4.363704 2.745203 0.000000 16 C 3.890701 3.199041 4.284656 3.419185 2.359670 17 H 4.458588 4.069425 5.088229 4.441985 3.344537 18 C 4.268239 2.826707 3.882369 2.881624 2.360518 19 H 5.084650 3.511025 4.437202 3.645514 3.342124 20 O 5.284604 3.436313 4.267623 2.644855 2.234030 21 O 4.289740 4.358714 5.359985 4.215776 2.233913 22 C 3.946310 3.492153 4.577288 3.350584 1.409496 23 C 4.525847 2.917813 3.945338 2.387560 1.409714 16 17 18 19 20 16 C 0.000000 17 H 1.092478 0.000000 18 C 1.409172 2.233537 0.000000 19 H 2.235461 2.695530 1.093445 0.000000 20 O 3.537858 4.533353 2.503419 2.928513 0.000000 21 O 2.503199 2.929530 3.538500 4.530469 4.436814 22 C 1.487913 2.247897 2.329793 3.344758 3.406152 23 C 2.329143 3.346633 1.488414 2.246623 1.220453 21 22 23 21 O 0.000000 22 C 1.220549 0.000000 23 C 3.406222 2.279224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328399 0.647249 -0.666137 2 6 0 2.301286 -0.749284 -0.627804 3 6 0 1.338329 -1.365344 0.169531 4 6 0 1.394665 1.343657 0.100365 5 1 0 2.958520 1.171351 -1.398987 6 1 0 2.910778 -1.336697 -1.329510 7 1 0 1.153907 -2.448993 0.088157 8 1 0 1.257084 2.428824 -0.034338 9 6 0 0.926085 -0.729495 1.452357 10 1 0 -0.099616 -1.077137 1.751455 11 1 0 1.630606 -1.098604 2.249733 12 6 0 0.967322 0.791814 1.416547 13 1 0 1.701705 1.159108 2.187400 14 1 0 -0.033314 1.209994 1.708628 15 8 0 -2.057794 0.018143 0.288379 16 6 0 -0.300145 -0.712886 -1.106004 17 1 0 0.049346 -1.364064 -1.910573 18 6 0 -0.285450 0.696176 -1.115584 19 1 0 0.065526 1.331320 -1.933526 20 8 0 -1.853827 2.233610 0.085915 21 8 0 -1.911983 -2.202808 0.097371 22 6 0 -1.433339 -1.131014 -0.237142 23 6 0 -1.404770 1.148018 -0.244756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209340 0.8844974 0.6774892 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 470.8769104220 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) = -0.503088454757E-01 A.U. after 12 cycles Convg = 0.8807D-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 6 -0.000545788 0.000416937 -0.000671082 2 6 -0.000080522 0.000054573 -0.000924336 3 6 0.000026582 -0.000413005 0.000061962 4 6 0.000399776 -0.000217717 0.000541679 5 1 -0.000005994 -0.000019820 -0.000087111 6 1 0.000005472 0.000010142 -0.000065752 7 1 -0.000016814 -0.000016737 0.000146109 8 1 0.000035435 -0.000010639 0.000026627 9 6 0.000354138 0.000298336 0.000424133 10 1 -0.000108583 -0.000385901 0.000051720 11 1 -0.000055100 -0.000077707 -0.000050587 12 6 0.000351457 -0.000160881 0.000554321 13 1 -0.000071096 0.000053247 -0.000040383 14 1 -0.000522595 0.000288164 0.000100218 15 8 -0.000034323 0.000195867 -0.001063584 16 6 0.000065843 0.000222457 -0.000351687 17 1 -0.000004748 -0.000049881 0.000893337 18 6 0.000808694 0.000436175 -0.000651900 19 1 -0.000209270 -0.000470230 0.000840610 20 8 -0.000126708 0.000211641 -0.000132135 21 8 0.000005315 -0.000053983 0.000053656 22 6 -0.000179813 -0.000235169 0.000284165 23 6 -0.000091357 -0.000075868 0.000060018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063584 RMS 0.000352211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832180 RMS 0.000185550 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07571 0.00745 0.01192 0.01396 0.01760 Eigenvalues --- 0.01795 0.02057 0.02163 0.02420 0.02540 Eigenvalues --- 0.02928 0.03106 0.03478 0.03863 0.04263 Eigenvalues --- 0.04577 0.05034 0.05742 0.05931 0.06374 Eigenvalues --- 0.06417 0.07683 0.08199 0.10146 0.10259 Eigenvalues --- 0.10416 0.11291 0.11475 0.12678 0.13152 Eigenvalues --- 0.14158 0.14387 0.15133 0.16443 0.18788 Eigenvalues --- 0.20609 0.22369 0.23297 0.25842 0.26029 Eigenvalues --- 0.27143 0.30221 0.32644 0.34090 0.35199 Eigenvalues --- 0.35844 0.36156 0.36723 0.37049 0.38479 Eigenvalues --- 0.39880 0.41306 0.42475 0.44108 0.44782 Eigenvalues --- 0.51219 0.52271 0.56799 0.70026 0.72664 Eigenvalues --- 0.84713 1.21525 1.22945 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24272 -0.23789 -0.23135 -0.20922 -0.20665 R7 D53 D6 D19 R4 1 0.20164 0.20056 -0.19894 0.18757 0.18146 RFO step: Lambda0=1.752635309D-06 Lambda=-5.05965595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00502010 RMS(Int)= 0.00002103 Iteration 2 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64056 0.00004 0.00000 -0.00042 -0.00042 2.64014 R2 2.63505 -0.00059 0.00000 0.00032 0.00033 2.63537 R3 2.07767 -0.00002 0.00000 -0.00016 -0.00016 2.07751 R4 5.06884 -0.00060 0.00000 -0.00102 -0.00103 5.06781 R5 2.63382 0.00003 0.00000 0.00160 0.00160 2.63541 R6 2.07777 -0.00001 0.00000 0.00005 0.00005 2.07783 R7 5.03345 -0.00056 0.00000 -0.01159 -0.01158 5.02186 R8 2.08293 -0.00001 0.00000 -0.00035 -0.00035 2.08258 R9 2.81556 0.00007 0.00000 0.00099 0.00099 2.81655 R10 2.08270 -0.00002 0.00000 0.00021 0.00021 2.08291 R11 2.81530 -0.00009 0.00000 -0.00027 -0.00027 2.81503 R12 2.12321 0.00038 0.00000 -0.00015 -0.00015 2.12307 R13 2.12827 -0.00001 0.00000 0.00041 0.00041 2.12868 R14 2.87671 0.00015 0.00000 -0.00041 -0.00040 2.87631 R15 4.52598 0.00031 0.00000 0.02556 0.02557 4.55154 R16 2.12830 -0.00001 0.00000 0.00026 0.00026 2.12856 R17 2.12244 0.00076 0.00000 0.00018 0.00018 2.12262 R18 4.51183 0.00083 0.00000 0.02944 0.02943 4.54127 R19 2.66356 0.00037 0.00000 -0.00013 -0.00013 2.66343 R20 2.66397 0.00021 0.00000 -0.00011 -0.00012 2.66386 R21 2.06448 0.00001 0.00000 0.00134 0.00134 2.06582 R22 2.66295 0.00011 0.00000 0.00112 0.00112 2.66407 R23 2.81175 0.00010 0.00000 -0.00089 -0.00088 2.81086 R24 2.06631 -0.00047 0.00000 -0.00164 -0.00164 2.06467 R25 2.81270 0.00033 0.00000 -0.00010 -0.00011 2.81259 R26 2.30632 0.00026 0.00000 -0.00008 -0.00008 2.30624 R27 2.30650 0.00004 0.00000 0.00011 0.00011 2.30661 A1 2.06130 0.00002 0.00000 -0.00183 -0.00183 2.05947 A2 2.10114 -0.00001 0.00000 0.00087 0.00087 2.10200 A3 2.10843 -0.00002 0.00000 0.00048 0.00048 2.10891 A4 2.06107 0.00008 0.00000 0.00030 0.00030 2.06137 A5 2.10097 -0.00003 0.00000 0.00022 0.00022 2.10119 A6 2.10824 -0.00004 0.00000 -0.00044 -0.00044 2.10780 A7 2.10357 0.00009 0.00000 0.00117 0.00117 2.10474 A8 2.08873 -0.00009 0.00000 -0.00190 -0.00190 2.08683 A9 2.02288 0.00003 0.00000 0.00031 0.00031 2.02319 A10 2.10384 -0.00009 0.00000 -0.00064 -0.00064 2.10320 A11 2.08601 0.00020 0.00000 -0.00015 -0.00016 2.08585 A12 2.02294 -0.00006 0.00000 -0.00005 -0.00005 2.02288 A13 1.92810 -0.00011 0.00000 -0.00094 -0.00096 1.92713 A14 1.87197 0.00010 0.00000 -0.00115 -0.00115 1.87082 A15 1.98094 -0.00001 0.00000 0.00072 0.00072 1.98166 A16 1.85583 -0.00001 0.00000 -0.00202 -0.00202 1.85382 A17 1.91793 0.00004 0.00000 0.00460 0.00461 1.92254 A18 1.90417 -0.00001 0.00000 -0.00159 -0.00159 1.90258 A19 1.86952 0.00009 0.00000 -0.00659 -0.00660 1.86292 A20 1.98093 -0.00004 0.00000 -0.00187 -0.00188 1.97905 A21 1.87218 0.00000 0.00000 -0.00103 -0.00103 1.87114 A22 1.92558 -0.00011 0.00000 0.00228 0.00229 1.92787 A23 1.90443 0.00002 0.00000 -0.00029 -0.00030 1.90413 A24 1.91967 0.00009 0.00000 0.00214 0.00214 1.92181 A25 1.85617 0.00005 0.00000 -0.00132 -0.00132 1.85485 A26 1.86432 -0.00001 0.00000 -0.00844 -0.00843 1.85590 A27 1.88307 -0.00003 0.00000 0.00056 0.00055 1.88362 A28 2.19897 0.00004 0.00000 -0.00134 -0.00134 2.19762 A29 2.10156 -0.00012 0.00000 0.00203 0.00204 2.10360 A30 1.86806 0.00015 0.00000 0.00109 0.00109 1.86915 A31 2.20093 -0.00003 0.00000 -0.00424 -0.00424 2.19669 A32 1.86683 -0.00008 0.00000 -0.00115 -0.00115 1.86568 A33 2.09753 0.00019 0.00000 0.00364 0.00363 2.10116 A34 1.48951 0.00040 0.00000 0.00937 0.00937 1.49888 A35 1.62524 -0.00015 0.00000 -0.00170 -0.00171 1.62353 A36 1.58137 -0.00009 0.00000 -0.00596 -0.00595 1.57542 A37 1.90289 -0.00006 0.00000 -0.00066 -0.00066 1.90223 A38 2.02641 0.00010 0.00000 -0.00038 -0.00037 2.02603 A39 2.35389 -0.00004 0.00000 0.00104 0.00103 2.35492 A40 1.54827 0.00010 0.00000 0.00105 0.00104 1.54931 A41 1.62541 -0.00005 0.00000 -0.00061 -0.00061 1.62480 A42 1.53738 0.00012 0.00000 -0.00294 -0.00293 1.53445 A43 1.90320 0.00003 0.00000 0.00037 0.00037 1.90357 A44 2.02641 -0.00004 0.00000 -0.00128 -0.00127 2.02514 A45 2.35357 0.00001 0.00000 0.00091 0.00090 2.35447 D1 0.00519 -0.00005 0.00000 -0.00251 -0.00251 0.00269 D2 2.97622 0.00001 0.00000 -0.00196 -0.00196 2.97426 D3 -2.96983 0.00000 0.00000 0.00070 0.00070 -2.96913 D4 0.00120 0.00006 0.00000 0.00124 0.00125 0.00244 D5 -2.94863 0.00006 0.00000 0.00510 0.00510 -2.94353 D6 0.60322 -0.00006 0.00000 0.00746 0.00746 0.61068 D7 0.02566 0.00002 0.00000 0.00192 0.00192 0.02759 D8 -2.70567 -0.00011 0.00000 0.00428 0.00428 -2.70139 D9 2.94062 0.00009 0.00000 -0.00015 -0.00014 2.94048 D10 -0.60453 0.00021 0.00000 -0.00127 -0.00126 -0.60579 D11 -0.02966 0.00003 0.00000 -0.00076 -0.00076 -0.03042 D12 2.70837 0.00015 0.00000 -0.00188 -0.00188 2.70650 D13 2.73197 -0.00020 0.00000 0.00750 0.00750 2.73947 D14 -1.53564 -0.00021 0.00000 0.00396 0.00396 -1.53168 D15 0.56884 -0.00016 0.00000 0.00163 0.00162 0.57046 D16 -0.79514 -0.00007 0.00000 0.00665 0.00666 -0.78848 D17 1.22043 -0.00008 0.00000 0.00312 0.00312 1.22356 D18 -2.95827 -0.00003 0.00000 0.00078 0.00078 -2.95749 D19 -0.58685 0.00015 0.00000 -0.00682 -0.00682 -0.59367 D20 1.51808 0.00015 0.00000 -0.00906 -0.00906 1.50902 D21 -2.75032 0.00015 0.00000 -0.01001 -0.01001 -2.76034 D22 2.94657 0.00003 0.00000 -0.00443 -0.00443 2.94214 D23 -1.23168 0.00003 0.00000 -0.00667 -0.00667 -1.23835 D24 0.78310 0.00004 0.00000 -0.00763 -0.00763 0.77548 D25 -0.71966 0.00004 0.00000 -0.00841 -0.00839 -0.72805 D26 -2.74532 -0.00002 0.00000 -0.00545 -0.00543 -2.75075 D27 1.47933 -0.00003 0.00000 -0.00483 -0.00481 1.47452 D28 0.01312 -0.00012 0.00000 0.00160 0.00160 0.01472 D29 -2.07351 -0.00011 0.00000 0.00433 0.00432 -2.06919 D30 2.17980 -0.00023 0.00000 0.00487 0.00488 2.18468 D31 -2.15553 0.00000 0.00000 -0.00124 -0.00124 -2.15677 D32 2.04102 0.00002 0.00000 0.00148 0.00148 2.04250 D33 0.01115 -0.00010 0.00000 0.00203 0.00204 0.01319 D34 2.09932 -0.00001 0.00000 -0.00049 -0.00049 2.09883 D35 0.01269 0.00001 0.00000 0.00223 0.00223 0.01492 D36 -2.01718 -0.00011 0.00000 0.00278 0.00278 -2.01440 D37 -1.86403 0.00014 0.00000 0.00849 0.00848 -1.85555 D38 0.03582 0.00010 0.00000 0.00822 0.00821 0.04404 D39 2.39206 0.00004 0.00000 0.00863 0.00864 2.40070 D40 0.76273 0.00007 0.00000 -0.00483 -0.00483 0.75789 D41 -1.43570 0.00014 0.00000 -0.00560 -0.00561 -1.44131 D42 2.78754 0.00004 0.00000 -0.00563 -0.00563 2.78191 D43 1.80185 0.00003 0.00000 0.00226 0.00224 1.80409 D44 -0.10065 -0.00001 0.00000 0.00183 0.00181 -0.09884 D45 -2.45369 -0.00002 0.00000 0.00105 0.00104 -2.45265 D46 1.63723 -0.00025 0.00000 -0.00367 -0.00368 1.63355 D47 0.03677 -0.00024 0.00000 -0.00512 -0.00512 0.03165 D48 -3.10327 -0.00017 0.00000 -0.00568 -0.00568 -3.10895 D49 -1.65355 0.00029 0.00000 0.00594 0.00594 -1.64761 D50 -0.03275 0.00027 0.00000 0.00565 0.00565 -0.02709 D51 3.10711 0.00011 0.00000 0.00864 0.00864 3.11575 D52 0.01447 -0.00004 0.00000 0.00743 0.00742 0.02189 D53 2.64646 0.00017 0.00000 0.00524 0.00524 2.65170 D54 -2.62555 -0.00015 0.00000 0.00307 0.00306 -2.62248 D55 0.00644 0.00006 0.00000 0.00088 0.00088 0.00733 D56 2.07921 -0.00041 0.00000 -0.00965 -0.00966 2.06955 D57 -2.70045 -0.00005 0.00000 -0.00034 -0.00035 -2.70080 D58 0.43917 -0.00013 0.00000 0.00036 0.00036 0.43953 D59 -1.53036 -0.00026 0.00000 -0.00673 -0.00674 -1.53710 D60 -0.02684 0.00011 0.00000 0.00258 0.00258 -0.02426 D61 3.11278 0.00002 0.00000 0.00328 0.00328 3.11607 D62 1.58175 -0.00012 0.00000 -0.00314 -0.00315 1.57860 D63 0.01594 -0.00020 0.00000 -0.00406 -0.00406 0.01188 D64 -3.12345 0.00001 0.00000 -0.00784 -0.00784 -3.13130 D65 -2.03327 0.00001 0.00000 -0.00781 -0.00783 -2.04110 D66 2.68411 -0.00008 0.00000 -0.00874 -0.00874 2.67536 D67 -0.45529 0.00013 0.00000 -0.01252 -0.01253 -0.46782 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.019399 0.001800 NO RMS Displacement 0.005027 0.001200 NO Predicted change in Energy=-2.453616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257831 0.677993 0.333302 2 6 0 1.258177 -0.718467 0.375628 3 6 0 0.069671 -1.385094 0.079021 4 6 0 0.066970 1.322585 -0.000164 5 1 0 2.201904 1.237406 0.399591 6 1 0 2.202915 -1.271616 0.477998 7 1 0 0.063845 -2.474738 -0.085783 8 1 0 0.059297 2.400952 -0.228139 9 6 0 -1.232496 -0.779535 0.477908 10 1 0 -2.063692 -1.180024 -0.163128 11 1 0 -1.451651 -1.123134 1.528053 12 6 0 -1.230960 0.742169 0.444307 13 1 0 -1.433682 1.133898 1.480742 14 1 0 -2.069920 1.115046 -0.202830 15 8 0 -2.047560 -0.144271 -2.658490 16 6 0 0.128626 -0.787801 -2.015509 17 1 0 1.008331 -1.416548 -2.176298 18 6 0 0.101523 0.621243 -2.051443 19 1 0 0.952620 1.272581 -2.263852 20 8 0 -1.839041 2.079018 -2.666313 21 8 0 -1.740395 -2.355236 -2.578213 22 6 0 -1.222529 -1.261522 -2.418572 23 6 0 -1.271642 1.017000 -2.467381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397101 0.000000 3 C 2.394308 1.394601 0.000000 4 C 1.394578 2.392924 2.708838 0.000000 5 H 1.099369 2.171781 3.395098 2.173708 0.000000 6 H 2.171427 1.099538 2.173198 3.394227 2.510247 7 H 3.397197 2.173434 1.102052 3.798289 4.311252 8 H 2.172623 3.395972 3.798500 1.102229 2.517668 9 C 2.889122 2.493520 1.490454 2.517155 3.983627 10 H 3.838122 3.396778 2.156833 3.290794 4.935173 11 H 3.465945 2.972373 2.117248 3.259324 4.493777 12 C 2.492091 2.886863 2.519985 1.489650 3.468691 13 H 2.961200 3.449440 3.251187 2.116752 3.794349 14 H 3.398879 3.843516 3.302725 2.156489 4.315827 15 O 4.533491 4.523656 3.676449 3.699946 5.414687 16 C 2.990078 2.645416 2.178828 2.918758 3.772619 17 H 3.278329 2.657454 2.443058 3.622784 3.886295 18 C 2.650901 3.003888 2.926650 2.168138 3.286158 19 H 2.681771 3.320314 3.651286 2.431288 2.942087 20 O 4.533341 5.164503 4.814574 3.363543 5.141724 21 O 5.163986 4.516151 3.358334 4.841412 6.108692 22 C 4.181712 3.775760 2.814787 3.766844 5.090524 23 C 3.789061 4.182646 3.748778 2.823548 4.509283 6 7 8 9 10 6 H 0.000000 7 H 2.518128 0.000000 8 H 4.310625 4.877770 0.000000 9 C 3.470474 2.207252 3.504673 0.000000 10 H 4.315479 2.491722 4.163496 1.123479 0.000000 11 H 3.805326 2.593844 4.217387 1.126451 1.799423 12 C 3.980950 3.507992 2.206469 1.522076 2.181111 13 H 4.474017 4.209375 2.598978 2.169649 2.907483 14 H 4.941336 4.177703 2.487521 2.180394 2.295422 15 O 5.401389 4.062995 4.101660 3.302254 2.701828 16 C 3.279380 2.563942 3.656179 2.840748 2.896793 17 H 2.914331 2.526277 4.389680 3.531558 3.680505 18 C 3.794317 3.667470 2.548252 3.184243 3.390937 19 H 3.943846 4.424512 2.493065 4.062408 4.418874 20 O 6.119710 5.569274 3.106770 4.292476 4.115551 21 O 5.105326 3.079249 5.602059 3.475726 2.705232 22 C 4.485966 2.927211 4.455872 2.936326 2.408573 23 C 5.097604 4.432580 2.949734 3.450188 3.280829 11 12 13 14 15 11 H 0.000000 12 C 2.168540 0.000000 13 H 2.257599 1.126386 0.000000 14 H 2.896146 1.123244 1.799880 0.000000 15 O 4.340555 3.328657 4.375363 2.759827 0.000000 16 C 3.894426 3.199997 4.284566 3.426403 2.358674 17 H 4.456435 4.067192 5.083516 4.447378 3.345096 18 C 4.274107 2.831766 3.885357 2.894197 2.360736 19 H 5.089057 3.519017 4.442482 3.661745 3.341300 20 O 5.291177 3.439896 4.272661 2.655428 2.233060 21 O 4.296843 4.357645 5.361272 4.218280 2.233643 22 C 3.955692 3.494413 4.581187 3.357925 1.409427 23 C 4.536085 2.924913 3.953176 2.403134 1.409653 16 17 18 19 20 16 C 0.000000 17 H 1.093186 0.000000 18 C 1.409763 2.233938 0.000000 19 H 2.232894 2.691130 1.092577 0.000000 20 O 3.537501 4.535044 2.503789 2.933545 0.000000 21 O 2.503343 2.932263 3.539713 4.529040 4.436226 22 C 1.487445 2.249326 2.330815 3.343185 3.405975 23 C 2.328571 3.347410 1.488358 2.248129 1.220410 21 22 23 21 O 0.000000 22 C 1.220606 0.000000 23 C 3.406462 2.279573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323076 0.657140 -0.668257 2 6 0 2.303302 -0.739379 -0.633135 3 6 0 1.345399 -1.363036 0.165857 4 6 0 1.384903 1.344740 0.101085 5 1 0 2.947524 1.186998 -1.401693 6 1 0 2.914140 -1.322206 -1.337530 7 1 0 1.165638 -2.447173 0.083090 8 1 0 1.237144 2.428676 -0.033668 9 6 0 0.936231 -0.731123 1.452217 10 1 0 -0.083544 -1.089827 1.758153 11 1 0 1.648971 -1.096654 2.244227 12 6 0 0.969066 0.790250 1.419675 13 1 0 1.708849 1.159365 2.184672 14 1 0 -0.030066 1.204693 1.722410 15 8 0 -2.061963 0.012467 0.284830 16 6 0 -0.299421 -0.710990 -1.105636 17 1 0 0.056785 -1.360321 -1.909715 18 6 0 -0.289516 0.698704 -1.115378 19 1 0 0.057950 1.330679 -1.936109 20 8 0 -1.860539 2.228184 0.093564 21 8 0 -1.904254 -2.207824 0.098824 22 6 0 -1.430883 -1.134293 -0.237823 23 6 0 -1.410380 1.145180 -0.243868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204655 0.8836113 0.6772793 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 470.7837112877 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) = -0.503313602419E-01 A.U. after 14 cycles Convg = 0.3669D-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 6 -0.000312333 -0.000348406 -0.000839104 2 6 -0.000274317 -0.000226108 -0.000841784 3 6 0.000093046 0.000674218 -0.000015516 4 6 0.000115417 0.000853660 -0.000141545 5 1 0.000004065 -0.000015708 -0.000014765 6 1 -0.000022105 0.000018651 -0.000063061 7 1 0.000042823 0.000003648 0.000064141 8 1 0.000007278 0.000111965 0.000313645 9 6 0.000474758 -0.000414946 0.000581325 10 1 -0.000046288 0.000015860 -0.000279042 11 1 -0.000038552 -0.000108400 -0.000048994 12 6 0.000293307 -0.000335864 0.000388382 13 1 -0.000092671 0.000029300 -0.000041187 14 1 -0.000213986 0.000088248 -0.000189055 15 8 -0.000141364 0.000177991 -0.000850064 16 6 0.000730646 -0.000578064 0.000235063 17 1 -0.000503324 0.000192076 0.000614996 18 6 0.000177958 -0.000573327 0.000022093 19 1 0.000052349 0.000180710 0.000730829 20 8 -0.000009960 0.000432307 -0.000221018 21 8 0.000103946 -0.000019370 0.000070673 22 6 -0.000151310 -0.000142782 0.000326759 23 6 -0.000289382 -0.000015658 0.000197230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853660 RMS 0.000344914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000886408 RMS 0.000211314 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07558 0.00571 0.01209 0.01396 0.01762 Eigenvalues --- 0.01865 0.02054 0.02153 0.02430 0.02515 Eigenvalues --- 0.02927 0.03114 0.03470 0.03826 0.04260 Eigenvalues --- 0.04533 0.05024 0.05507 0.05927 0.06373 Eigenvalues --- 0.06414 0.07632 0.08243 0.10129 0.10253 Eigenvalues --- 0.10411 0.11286 0.11472 0.12671 0.13124 Eigenvalues --- 0.14060 0.14381 0.14924 0.16515 0.18782 Eigenvalues --- 0.20554 0.22383 0.23293 0.25837 0.26063 Eigenvalues --- 0.27124 0.30206 0.32646 0.34087 0.35197 Eigenvalues --- 0.35838 0.36128 0.36722 0.37049 0.38389 Eigenvalues --- 0.39876 0.41300 0.42476 0.44072 0.44772 Eigenvalues --- 0.51038 0.52174 0.56776 0.69931 0.72643 Eigenvalues --- 0.84683 1.21485 1.22945 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24355 -0.23928 -0.22751 -0.20949 -0.20706 R7 D6 D53 D19 D13 1 0.20238 -0.20196 0.19918 0.18982 -0.18454 RFO step: Lambda0=3.399404117D-07 Lambda=-4.96787557D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00619318 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 -0.00018 0.00000 0.00087 0.00087 2.64101 R2 2.63537 0.00001 0.00000 0.00059 0.00060 2.63597 R3 2.07751 -0.00001 0.00000 0.00025 0.00025 2.07775 R4 5.06781 -0.00089 0.00000 -0.01679 -0.01679 5.05102 R5 2.63541 -0.00040 0.00000 -0.00127 -0.00128 2.63414 R6 2.07783 -0.00003 0.00000 -0.00025 -0.00025 2.07758 R7 5.02186 -0.00059 0.00000 0.00363 0.00363 5.02549 R8 2.08258 -0.00001 0.00000 0.00029 0.00029 2.08287 R9 2.81655 -0.00022 0.00000 -0.00130 -0.00130 2.81525 R10 2.08291 0.00004 0.00000 -0.00056 -0.00056 2.08235 R11 2.81503 0.00012 0.00000 0.00129 0.00129 2.81632 R12 2.12307 0.00030 0.00000 -0.00034 -0.00034 2.12273 R13 2.12868 -0.00001 0.00000 0.00015 0.00015 2.12883 R14 2.87631 0.00019 0.00000 -0.00030 -0.00029 2.87602 R15 4.55154 -0.00023 0.00000 0.02458 0.02458 4.57613 R16 2.12856 -0.00001 0.00000 0.00086 0.00086 2.12942 R17 2.12262 0.00049 0.00000 -0.00099 -0.00098 2.12164 R18 4.54127 0.00046 0.00000 0.02806 0.02806 4.56932 R19 2.66343 0.00042 0.00000 0.00027 0.00027 2.66370 R20 2.66386 0.00015 0.00000 0.00061 0.00061 2.66447 R21 2.06582 -0.00048 0.00000 -0.00286 -0.00286 2.06296 R22 2.66407 0.00027 0.00000 -0.00048 -0.00049 2.66358 R23 2.81086 -0.00003 0.00000 0.00062 0.00062 2.81148 R24 2.06467 0.00021 0.00000 0.00239 0.00239 2.06706 R25 2.81259 0.00039 0.00000 -0.00041 -0.00041 2.81218 R26 2.30624 0.00042 0.00000 0.00008 0.00008 2.30632 R27 2.30661 -0.00004 0.00000 -0.00008 -0.00008 2.30653 A1 2.05947 0.00011 0.00000 0.00308 0.00308 2.06255 A2 2.10200 -0.00005 0.00000 -0.00152 -0.00153 2.10048 A3 2.10891 -0.00007 0.00000 -0.00086 -0.00087 2.10804 A4 2.06137 0.00011 0.00000 -0.00106 -0.00107 2.06030 A5 2.10119 -0.00006 0.00000 -0.00010 -0.00010 2.10110 A6 2.10780 -0.00004 0.00000 0.00110 0.00110 2.10891 A7 2.10474 -0.00012 0.00000 -0.00005 -0.00005 2.10469 A8 2.08683 0.00018 0.00000 -0.00058 -0.00058 2.08624 A9 2.02319 -0.00005 0.00000 0.00068 0.00068 2.02387 A10 2.10320 0.00021 0.00000 0.00281 0.00281 2.10602 A11 2.08585 -0.00033 0.00000 -0.00436 -0.00436 2.08149 A12 2.02288 0.00012 0.00000 0.00114 0.00114 2.02403 A13 1.92713 0.00012 0.00000 0.00182 0.00182 1.92895 A14 1.87082 0.00020 0.00000 -0.00038 -0.00038 1.87044 A15 1.98166 -0.00028 0.00000 -0.00144 -0.00144 1.98023 A16 1.85382 -0.00009 0.00000 -0.00013 -0.00012 1.85369 A17 1.92254 0.00000 0.00000 0.00060 0.00059 1.92313 A18 1.90258 0.00007 0.00000 -0.00046 -0.00046 1.90212 A19 1.86292 0.00009 0.00000 -0.00512 -0.00513 1.85779 A20 1.97905 0.00029 0.00000 0.00362 0.00361 1.98265 A21 1.87114 -0.00012 0.00000 -0.00378 -0.00377 1.86737 A22 1.92787 -0.00028 0.00000 0.00325 0.00324 1.93111 A23 1.90413 -0.00007 0.00000 -0.00325 -0.00324 1.90089 A24 1.92181 0.00004 0.00000 0.00141 0.00138 1.92319 A25 1.85485 0.00014 0.00000 -0.00186 -0.00186 1.85299 A26 1.85590 -0.00010 0.00000 -0.00954 -0.00954 1.84636 A27 1.88362 -0.00006 0.00000 0.00021 0.00019 1.88381 A28 2.19762 0.00034 0.00000 -0.00019 -0.00019 2.19743 A29 2.10360 -0.00020 0.00000 0.00129 0.00129 2.10490 A30 1.86915 -0.00019 0.00000 -0.00200 -0.00201 1.86714 A31 2.19669 0.00021 0.00000 0.00193 0.00193 2.19863 A32 1.86568 0.00018 0.00000 0.00255 0.00254 1.86822 A33 2.10116 -0.00039 0.00000 -0.00188 -0.00189 2.09927 A34 1.49888 0.00028 0.00000 0.00978 0.00977 1.50865 A35 1.62353 -0.00029 0.00000 -0.00297 -0.00297 1.62056 A36 1.57542 0.00009 0.00000 -0.00605 -0.00604 1.56937 A37 1.90223 0.00020 0.00000 0.00099 0.00099 1.90322 A38 2.02603 0.00006 0.00000 -0.00038 -0.00037 2.02567 A39 2.35492 -0.00027 0.00000 -0.00061 -0.00062 2.35430 A40 1.54931 0.00016 0.00000 0.00131 0.00130 1.55062 A41 1.62480 -0.00008 0.00000 0.00068 0.00067 1.62547 A42 1.53445 0.00012 0.00000 -0.00278 -0.00276 1.53169 A43 1.90357 -0.00013 0.00000 -0.00148 -0.00148 1.90209 A44 2.02514 0.00011 0.00000 0.00122 0.00122 2.02637 A45 2.35447 0.00003 0.00000 0.00026 0.00026 2.35473 D1 0.00269 -0.00021 0.00000 0.00070 0.00071 0.00339 D2 2.97426 -0.00012 0.00000 0.00038 0.00039 2.97464 D3 -2.96913 -0.00016 0.00000 -0.00378 -0.00378 -2.97291 D4 0.00244 -0.00007 0.00000 -0.00411 -0.00410 -0.00166 D5 -2.94353 -0.00006 0.00000 -0.00398 -0.00398 -2.94751 D6 0.61068 -0.00009 0.00000 -0.00311 -0.00311 0.60757 D7 0.02759 -0.00011 0.00000 0.00046 0.00046 0.02805 D8 -2.70139 -0.00014 0.00000 0.00133 0.00134 -2.70005 D9 2.94048 0.00004 0.00000 -0.00407 -0.00408 2.93640 D10 -0.60579 0.00004 0.00000 -0.00379 -0.00379 -0.60957 D11 -0.03042 -0.00004 0.00000 -0.00363 -0.00363 -0.03405 D12 2.70650 -0.00005 0.00000 -0.00334 -0.00334 2.70316 D13 2.73947 -0.00007 0.00000 0.00714 0.00713 2.74660 D14 -1.53168 0.00000 0.00000 0.00772 0.00772 -1.52396 D15 0.57046 0.00005 0.00000 0.00600 0.00600 0.57647 D16 -0.78848 -0.00009 0.00000 0.00726 0.00726 -0.78122 D17 1.22356 -0.00002 0.00000 0.00785 0.00785 1.23140 D18 -2.95749 0.00002 0.00000 0.00613 0.00613 -2.95136 D19 -0.59367 0.00024 0.00000 0.00544 0.00544 -0.58824 D20 1.50902 0.00024 0.00000 0.00100 0.00100 1.51002 D21 -2.76034 0.00019 0.00000 -0.00163 -0.00164 -2.76198 D22 2.94214 0.00019 0.00000 0.00580 0.00580 2.94794 D23 -1.23835 0.00019 0.00000 0.00137 0.00137 -1.23698 D24 0.77548 0.00014 0.00000 -0.00127 -0.00127 0.77420 D25 -0.72805 0.00049 0.00000 -0.00145 -0.00144 -0.72949 D26 -2.75075 0.00024 0.00000 -0.00185 -0.00185 -2.75259 D27 1.47452 0.00022 0.00000 -0.00154 -0.00154 1.47298 D28 0.01472 -0.00009 0.00000 -0.00516 -0.00518 0.00955 D29 -2.06919 -0.00007 0.00000 -0.00046 -0.00047 -2.06966 D30 2.18468 -0.00022 0.00000 0.00287 0.00287 2.18755 D31 -2.15677 -0.00005 0.00000 -0.00696 -0.00697 -2.16374 D32 2.04250 -0.00003 0.00000 -0.00226 -0.00226 2.04024 D33 0.01319 -0.00017 0.00000 0.00107 0.00108 0.01427 D34 2.09883 0.00002 0.00000 -0.00688 -0.00689 2.09194 D35 0.01492 0.00004 0.00000 -0.00218 -0.00218 0.01274 D36 -2.01440 -0.00010 0.00000 0.00115 0.00116 -2.01324 D37 -1.85555 0.00012 0.00000 0.00696 0.00697 -1.84858 D38 0.04404 0.00035 0.00000 0.00843 0.00843 0.05246 D39 2.40070 0.00007 0.00000 0.00716 0.00719 2.40790 D40 0.75789 0.00045 0.00000 0.00159 0.00160 0.75949 D41 -1.44131 0.00026 0.00000 -0.00645 -0.00645 -1.44775 D42 2.78191 0.00025 0.00000 -0.00226 -0.00226 2.77966 D43 1.80409 0.00017 0.00000 0.00704 0.00703 1.81112 D44 -0.09884 0.00030 0.00000 0.00846 0.00845 -0.09039 D45 -2.45265 0.00027 0.00000 0.00831 0.00831 -2.44434 D46 1.63355 -0.00035 0.00000 -0.00771 -0.00771 1.62584 D47 0.03165 -0.00013 0.00000 -0.00785 -0.00785 0.02380 D48 -3.10895 -0.00011 0.00000 -0.00962 -0.00963 -3.11858 D49 -1.64761 0.00020 0.00000 0.00666 0.00667 -1.64093 D50 -0.02709 0.00017 0.00000 0.00784 0.00784 -0.01925 D51 3.11575 0.00000 0.00000 0.00917 0.00917 3.12492 D52 0.02189 0.00000 0.00000 -0.00620 -0.00620 0.01569 D53 2.65170 -0.00013 0.00000 -0.00164 -0.00163 2.65007 D54 -2.62248 0.00018 0.00000 -0.00465 -0.00466 -2.62714 D55 0.00733 0.00006 0.00000 -0.00009 -0.00009 0.00724 D56 2.06955 -0.00018 0.00000 -0.00258 -0.00257 2.06698 D57 -2.70080 0.00003 0.00000 0.00678 0.00678 -2.69402 D58 0.43953 0.00001 0.00000 0.00903 0.00903 0.44856 D59 -1.53710 -0.00016 0.00000 -0.00446 -0.00445 -1.54155 D60 -0.02426 0.00004 0.00000 0.00490 0.00490 -0.01936 D61 3.11607 0.00003 0.00000 0.00715 0.00715 3.12322 D62 1.57860 -0.00001 0.00000 -0.00322 -0.00323 1.57537 D63 0.01188 -0.00014 0.00000 -0.00476 -0.00477 0.00712 D64 -3.13130 0.00008 0.00000 -0.00644 -0.00645 -3.13775 D65 -2.04110 0.00008 0.00000 0.00228 0.00227 -2.03883 D66 2.67536 -0.00006 0.00000 0.00074 0.00074 2.67610 D67 -0.46782 0.00016 0.00000 -0.00094 -0.00095 -0.46876 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.023209 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-2.474667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254014 0.681640 0.331706 2 6 0 1.257430 -0.715292 0.373453 3 6 0 0.070160 -1.382757 0.076962 4 6 0 0.063071 1.327751 0.000158 5 1 0 2.197532 1.241814 0.401552 6 1 0 2.203384 -1.266267 0.474897 7 1 0 0.066200 -2.471867 -0.092390 8 1 0 0.052383 2.406741 -0.223280 9 6 0 -1.231289 -0.780922 0.481217 10 1 0 -2.065750 -1.184483 -0.153305 11 1 0 -1.443016 -1.122532 1.533615 12 6 0 -1.232501 0.740566 0.444904 13 1 0 -1.431637 1.130531 1.483189 14 1 0 -2.076229 1.112214 -0.195805 15 8 0 -2.043600 -0.141010 -2.670771 16 6 0 0.127644 -0.794634 -2.016899 17 1 0 1.004429 -1.425017 -2.176952 18 6 0 0.104812 0.614220 -2.053096 19 1 0 0.958916 1.265557 -2.259872 20 8 0 -1.828176 2.082801 -2.665988 21 8 0 -1.749266 -2.353066 -2.578108 22 6 0 -1.225279 -1.261662 -2.423043 23 6 0 -1.265090 1.017579 -2.471707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397560 0.000000 3 C 2.393353 1.393925 0.000000 4 C 1.394894 2.395802 2.711604 0.000000 5 H 1.099500 2.171370 3.394031 2.173575 0.000000 6 H 2.171670 1.099406 2.173147 3.396358 2.509161 7 H 3.396375 2.172923 1.102206 3.800746 4.310219 8 H 2.174374 3.399312 3.801415 1.101935 2.519749 9 C 2.887590 2.491916 1.489764 2.520573 3.981787 10 H 3.839073 3.397225 2.157416 3.296475 4.936634 11 H 3.460288 2.967192 2.116426 3.259398 4.486123 12 C 2.489788 2.885201 2.518096 1.490333 3.466736 13 H 2.956373 3.445238 3.247997 2.114812 3.788561 14 H 3.399145 3.844102 3.302463 2.159042 4.317253 15 O 4.534963 4.527019 3.682384 3.705292 5.416510 16 C 2.994000 2.645088 2.175648 2.928687 3.778950 17 H 3.285371 2.659377 2.440240 3.633689 3.896687 18 C 2.648112 2.997378 2.919977 2.174103 3.286130 19 H 2.672886 3.308667 3.642011 2.431901 2.935628 20 O 4.522093 5.156403 4.810150 3.354885 5.130633 21 O 5.166832 4.520424 3.361726 4.845661 6.113817 22 C 4.184729 3.779253 2.818306 3.773170 5.095230 23 C 3.783896 4.178623 3.747028 2.823179 4.505070 6 7 8 9 10 6 H 0.000000 7 H 2.518499 0.000000 8 H 4.313380 4.880384 0.000000 9 C 3.468801 2.207215 3.507895 0.000000 10 H 4.315881 2.491240 4.169925 1.123300 0.000000 11 H 3.799707 2.596600 4.216476 1.126530 1.799260 12 C 3.979144 3.506428 2.207609 1.521922 2.181277 13 H 4.469304 4.207522 2.596741 2.167428 2.905082 14 H 4.941872 4.176881 2.491495 2.180882 2.297114 15 O 5.403546 4.065982 4.107845 3.317283 2.725245 16 C 3.277221 2.553550 3.670359 2.843847 2.904469 17 H 2.914618 2.514273 4.405179 3.532585 3.684969 18 C 3.785629 3.656473 2.562051 3.186586 3.399393 19 H 3.929096 4.411718 2.504358 4.061852 4.425937 20 O 6.110229 5.563908 3.099720 4.296752 4.128578 21 O 5.111302 3.080394 5.607755 3.478419 2.710243 22 C 4.489299 2.926510 4.464142 2.943785 2.421582 23 C 5.092027 4.428286 2.953123 3.457674 3.296228 11 12 13 14 15 11 H 0.000000 12 C 2.168120 0.000000 13 H 2.253656 1.126839 0.000000 14 H 2.895850 1.122723 1.798571 0.000000 15 O 4.359009 3.338037 4.387107 2.774363 0.000000 16 C 3.896234 3.204264 4.288151 3.436496 2.359889 17 H 4.455311 4.070348 5.085458 4.455663 3.344101 18 C 4.275112 2.836260 3.890060 2.907657 2.359570 19 H 5.085547 3.520474 4.443364 3.673689 3.341014 20 O 5.297091 3.440068 4.275481 2.665590 2.234225 21 O 4.302821 4.356169 5.360081 4.217871 2.233476 22 C 3.965087 3.497727 4.585175 3.364520 1.409568 23 C 4.544705 2.929918 3.960013 2.417981 1.409976 16 17 18 19 20 16 C 0.000000 17 H 1.091674 0.000000 18 C 1.409504 2.232295 0.000000 19 H 2.234824 2.692236 1.093842 0.000000 20 O 3.539235 4.535151 2.503759 2.932695 0.000000 21 O 2.503289 2.933434 3.538083 4.531000 4.437439 22 C 1.487773 2.249186 2.329149 3.344274 3.407043 23 C 2.330381 3.347219 1.488141 2.247793 1.220454 21 22 23 21 O 0.000000 22 C 1.220562 0.000000 23 C 3.406904 2.280108 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321555 0.653456 -0.669012 2 6 0 2.298063 -0.743605 -0.639980 3 6 0 1.340614 -1.366543 0.158936 4 6 0 1.389349 1.344095 0.105414 5 1 0 2.948750 1.183443 -1.400204 6 1 0 2.905098 -1.324811 -1.348783 7 1 0 1.154102 -2.449197 0.069882 8 1 0 1.247188 2.429446 -0.021328 9 6 0 0.941511 -0.740114 1.450330 10 1 0 -0.075536 -1.099009 1.764361 11 1 0 1.661061 -1.108417 2.234976 12 6 0 0.976005 0.781153 1.421976 13 1 0 1.722496 1.143829 2.184197 14 1 0 -0.018452 1.197218 1.735748 15 8 0 -2.067683 0.022209 0.280723 16 6 0 -0.305604 -0.714637 -1.105354 17 1 0 0.045112 -1.364922 -1.909021 18 6 0 -0.288333 0.694725 -1.115415 19 1 0 0.065764 1.327113 -1.934678 20 8 0 -1.844365 2.237548 0.095893 21 8 0 -1.915917 -2.199300 0.106721 22 6 0 -1.439734 -1.129044 -0.236169 23 6 0 -1.405401 1.150790 -0.244365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195120 0.8830311 0.6768920 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 470.6682214739 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) = -0.503380383129E-01 A.U. after 14 cycles Convg = 0.3929D-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 6 -0.000345338 0.000427861 -0.000605724 2 6 -0.000150722 0.000582707 -0.000915091 3 6 0.000054468 -0.000606260 -0.000022970 4 6 0.000274172 -0.001411281 0.000622165 5 1 -0.000001124 -0.000025524 -0.000199637 6 1 0.000029840 0.000003567 -0.000097028 7 1 -0.000003413 -0.000053934 0.000374344 8 1 0.000065546 -0.000071594 -0.000079646 9 6 0.000380120 -0.000018819 0.000273321 10 1 0.000038477 0.000003929 -0.000526672 11 1 -0.000075787 -0.000146183 -0.000062658 12 6 0.000271972 0.000462563 0.001066977 13 1 -0.000175648 0.000129202 -0.000081515 14 1 -0.000078029 0.000104298 -0.000763442 15 8 -0.000035762 0.000309664 -0.000510916 16 6 -0.000461992 0.001212449 0.000105154 17 1 0.000278226 -0.000490267 0.000488763 18 6 0.000968436 0.000797537 -0.000471186 19 1 -0.000543703 -0.000495272 0.000876886 20 8 0.000012723 0.000120588 -0.000295121 21 8 0.000113373 -0.000080515 -0.000054027 22 6 -0.000386563 -0.000162337 0.000533846 23 6 -0.000229271 -0.000592379 0.000344177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411281 RMS 0.000455805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000778470 RMS 0.000238478 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07559 0.00103 0.01251 0.01396 0.01761 Eigenvalues --- 0.01830 0.02060 0.02155 0.02439 0.02532 Eigenvalues --- 0.02942 0.03181 0.03572 0.03747 0.04286 Eigenvalues --- 0.04484 0.05013 0.05253 0.05927 0.06365 Eigenvalues --- 0.06413 0.07601 0.08332 0.10137 0.10235 Eigenvalues --- 0.10405 0.11289 0.11478 0.12612 0.13035 Eigenvalues --- 0.14008 0.14391 0.14800 0.16762 0.18756 Eigenvalues --- 0.20447 0.22532 0.23295 0.25840 0.25968 Eigenvalues --- 0.27201 0.30184 0.32659 0.34085 0.35195 Eigenvalues --- 0.35832 0.36095 0.36722 0.37056 0.38315 Eigenvalues --- 0.39864 0.41365 0.42472 0.44048 0.44760 Eigenvalues --- 0.50735 0.52173 0.56778 0.69887 0.72643 Eigenvalues --- 0.84642 1.21432 1.22944 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24258 -0.23776 -0.22990 -0.20693 -0.20544 R7 D6 D53 D19 D13 1 0.20195 -0.20169 0.19904 0.19010 -0.18157 RFO step: Lambda0=1.413679358D-07 Lambda=-7.11037387D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01454089 RMS(Int)= 0.00016308 Iteration 2 RMS(Cart)= 0.00020717 RMS(Int)= 0.00004821 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 -0.00041 0.00000 -0.00191 -0.00189 2.63911 R2 2.63597 -0.00075 0.00000 -0.00033 -0.00030 2.63567 R3 2.07775 -0.00003 0.00000 -0.00047 -0.00047 2.07728 R4 5.05102 -0.00048 0.00000 -0.02763 -0.02767 5.02336 R5 2.63414 0.00011 0.00000 0.00212 0.00209 2.63623 R6 2.07758 0.00001 0.00000 0.00016 0.00016 2.07773 R7 5.02549 -0.00061 0.00000 -0.03011 -0.03003 4.99546 R8 2.08287 0.00000 0.00000 -0.00046 -0.00046 2.08240 R9 2.81525 0.00013 0.00000 0.00125 0.00124 2.81648 R10 2.08235 -0.00005 0.00000 0.00116 0.00116 2.08351 R11 2.81632 -0.00032 0.00000 -0.00260 -0.00259 2.81373 R12 2.12273 0.00032 0.00000 -0.00037 -0.00036 2.12237 R13 2.12883 0.00000 0.00000 0.00105 0.00105 2.12988 R14 2.87602 0.00014 0.00000 0.00045 0.00047 2.87649 R15 4.57613 -0.00008 0.00000 0.05759 0.05763 4.63376 R16 2.12942 0.00000 0.00000 0.00024 0.00024 2.12966 R17 2.12164 0.00075 0.00000 0.00222 0.00222 2.12386 R18 4.56932 -0.00004 0.00000 0.06503 0.06495 4.63428 R19 2.66370 0.00012 0.00000 -0.00150 -0.00149 2.66221 R20 2.66447 -0.00010 0.00000 -0.00119 -0.00121 2.66326 R21 2.06296 0.00057 0.00000 0.00364 0.00363 2.06659 R22 2.66358 -0.00009 0.00000 0.00058 0.00055 2.66413 R23 2.81148 0.00012 0.00000 -0.00075 -0.00072 2.81077 R24 2.06706 -0.00078 0.00000 -0.00491 -0.00490 2.06216 R25 2.81218 0.00000 0.00000 -0.00036 -0.00039 2.81179 R26 2.30632 0.00015 0.00000 -0.00006 -0.00006 2.30626 R27 2.30653 0.00003 0.00000 0.00043 0.00043 2.30696 A1 2.06255 -0.00015 0.00000 -0.00563 -0.00563 2.05692 A2 2.10048 0.00006 0.00000 0.00275 0.00273 2.10321 A3 2.10804 0.00008 0.00000 0.00170 0.00169 2.10973 A4 2.06030 0.00000 0.00000 0.00044 0.00044 2.06074 A5 2.10110 0.00002 0.00000 0.00070 0.00070 2.10180 A6 2.10891 -0.00003 0.00000 -0.00113 -0.00113 2.10777 A7 2.10469 0.00008 0.00000 0.00239 0.00238 2.10708 A8 2.08624 0.00001 0.00000 -0.00026 -0.00025 2.08599 A9 2.02387 -0.00004 0.00000 0.00004 0.00003 2.02391 A10 2.10602 -0.00041 0.00000 -0.00431 -0.00430 2.10171 A11 2.08149 0.00078 0.00000 0.00683 0.00682 2.08831 A12 2.02403 -0.00030 0.00000 -0.00145 -0.00145 2.02257 A13 1.92895 -0.00007 0.00000 -0.00399 -0.00412 1.92483 A14 1.87044 -0.00002 0.00000 -0.00274 -0.00272 1.86772 A15 1.98023 0.00008 0.00000 0.00225 0.00227 1.98250 A16 1.85369 0.00008 0.00000 -0.00286 -0.00283 1.85086 A17 1.92313 -0.00011 0.00000 0.01112 0.01117 1.93430 A18 1.90212 0.00005 0.00000 -0.00463 -0.00466 1.89746 A19 1.85779 0.00012 0.00000 -0.01365 -0.01381 1.84399 A20 1.98265 -0.00052 0.00000 -0.00731 -0.00733 1.97532 A21 1.86737 0.00025 0.00000 0.00077 0.00077 1.86814 A22 1.93111 0.00008 0.00000 0.00866 0.00875 1.93986 A23 1.90089 0.00019 0.00000 0.00270 0.00272 1.90361 A24 1.92319 0.00011 0.00000 0.00110 0.00104 1.92423 A25 1.85299 -0.00007 0.00000 -0.00599 -0.00600 1.84699 A26 1.84636 0.00028 0.00000 -0.01683 -0.01686 1.82950 A27 1.88381 -0.00014 0.00000 -0.00027 -0.00039 1.88342 A28 2.19743 0.00013 0.00000 0.00167 0.00166 2.19910 A29 2.10490 -0.00044 0.00000 -0.00169 -0.00163 2.10327 A30 1.86714 0.00031 0.00000 0.00257 0.00252 1.86966 A31 2.19863 0.00019 0.00000 -0.00443 -0.00439 2.19423 A32 1.86822 -0.00036 0.00000 -0.00364 -0.00365 1.86457 A33 2.09927 0.00016 0.00000 0.00810 0.00808 2.10736 A34 1.50865 0.00042 0.00000 0.03354 0.03361 1.54226 A35 1.62056 -0.00013 0.00000 -0.00540 -0.00547 1.61508 A36 1.56937 -0.00009 0.00000 -0.02028 -0.02028 1.54910 A37 1.90322 -0.00017 0.00000 -0.00086 -0.00088 1.90234 A38 2.02567 0.00012 0.00000 0.00024 0.00035 2.02602 A39 2.35430 0.00005 0.00000 0.00062 0.00053 2.35483 A40 1.55062 0.00004 0.00000 -0.00003 -0.00015 1.55047 A41 1.62547 -0.00028 0.00000 -0.00121 -0.00122 1.62425 A42 1.53169 0.00030 0.00000 -0.00407 -0.00401 1.52768 A43 1.90209 0.00036 0.00000 0.00268 0.00266 1.90475 A44 2.02637 -0.00011 0.00000 0.00045 0.00049 2.02685 A45 2.35473 -0.00025 0.00000 -0.00316 -0.00319 2.35154 D1 0.00339 0.00016 0.00000 -0.00546 -0.00545 -0.00206 D2 2.97464 0.00007 0.00000 -0.00552 -0.00551 2.96914 D3 -2.97291 0.00023 0.00000 0.00240 0.00242 -2.97049 D4 -0.00166 0.00014 0.00000 0.00234 0.00236 0.00070 D5 -2.94751 0.00014 0.00000 0.01386 0.01388 -2.93363 D6 0.60757 0.00000 0.00000 0.01120 0.01123 0.61881 D7 0.02805 0.00007 0.00000 0.00606 0.00608 0.03413 D8 -2.70005 -0.00007 0.00000 0.00341 0.00343 -2.69662 D9 2.93640 0.00004 0.00000 -0.00310 -0.00310 2.93330 D10 -0.60957 0.00019 0.00000 0.00304 0.00308 -0.60649 D11 -0.03405 0.00012 0.00000 -0.00323 -0.00323 -0.03728 D12 2.70316 0.00027 0.00000 0.00292 0.00295 2.70611 D13 2.74660 -0.00042 0.00000 0.01278 0.01275 2.75935 D14 -1.52396 -0.00038 0.00000 0.00577 0.00577 -1.51819 D15 0.57647 -0.00027 0.00000 -0.00051 -0.00053 0.57594 D16 -0.78122 -0.00025 0.00000 0.01918 0.01918 -0.76205 D17 1.23140 -0.00021 0.00000 0.01218 0.01220 1.24360 D18 -2.95136 -0.00010 0.00000 0.00590 0.00590 -2.94546 D19 -0.58824 -0.00003 0.00000 -0.00856 -0.00858 -0.59681 D20 1.51002 0.00006 0.00000 -0.00910 -0.00910 1.50092 D21 -2.76198 0.00016 0.00000 -0.01132 -0.01127 -2.77325 D22 2.94794 -0.00012 0.00000 -0.01031 -0.01033 2.93762 D23 -1.23698 -0.00003 0.00000 -0.01086 -0.01085 -1.24783 D24 0.77420 0.00007 0.00000 -0.01307 -0.01303 0.76118 D25 -0.72949 -0.00024 0.00000 -0.02638 -0.02627 -0.75576 D26 -2.75259 -0.00023 0.00000 -0.01952 -0.01944 -2.77203 D27 1.47298 -0.00027 0.00000 -0.01822 -0.01812 1.45486 D28 0.00955 -0.00002 0.00000 0.00129 0.00128 0.01082 D29 -2.06966 -0.00013 0.00000 0.00310 0.00309 -2.06657 D30 2.18755 -0.00022 0.00000 0.00814 0.00816 2.19571 D31 -2.16374 0.00010 0.00000 -0.00379 -0.00377 -2.16751 D32 2.04024 -0.00001 0.00000 -0.00199 -0.00196 2.03828 D33 0.01427 -0.00010 0.00000 0.00305 0.00311 0.01738 D34 2.09194 0.00005 0.00000 -0.00393 -0.00393 2.08801 D35 0.01274 -0.00006 0.00000 -0.00213 -0.00212 0.01062 D36 -2.01324 -0.00015 0.00000 0.00291 0.00295 -2.01029 D37 -1.84858 -0.00010 0.00000 0.02640 0.02633 -1.82225 D38 0.05246 -0.00025 0.00000 0.02685 0.02677 0.07923 D39 2.40790 -0.00021 0.00000 0.02581 0.02601 2.43391 D40 0.75949 -0.00048 0.00000 -0.02221 -0.02218 0.73731 D41 -1.44775 0.00005 0.00000 -0.01991 -0.01989 -1.46764 D42 2.77966 -0.00019 0.00000 -0.02028 -0.02025 2.75940 D43 1.81112 -0.00004 0.00000 0.01688 0.01677 1.82790 D44 -0.09039 -0.00040 0.00000 0.01419 0.01411 -0.07627 D45 -2.44434 -0.00016 0.00000 0.01751 0.01744 -2.42690 D46 1.62584 -0.00007 0.00000 -0.01372 -0.01376 1.61208 D47 0.02380 -0.00009 0.00000 -0.01957 -0.01953 0.00426 D48 -3.11858 0.00003 0.00000 -0.01990 -0.01988 -3.13845 D49 -1.64093 0.00033 0.00000 0.02204 0.02209 -1.61884 D50 -0.01925 0.00005 0.00000 0.02074 0.02074 0.00149 D51 3.12492 -0.00003 0.00000 0.02662 0.02666 -3.13161 D52 0.01569 -0.00017 0.00000 0.00407 0.00410 0.01979 D53 2.65007 -0.00016 0.00000 0.00666 0.00669 2.65676 D54 -2.62714 -0.00006 0.00000 -0.00062 -0.00064 -2.62779 D55 0.00724 -0.00005 0.00000 0.00197 0.00195 0.00919 D56 2.06698 -0.00039 0.00000 -0.02834 -0.02840 2.03858 D57 -2.69402 0.00001 0.00000 0.00527 0.00526 -2.68876 D58 0.44856 -0.00013 0.00000 0.00569 0.00570 0.45426 D59 -1.54155 -0.00031 0.00000 -0.02288 -0.02293 -1.56448 D60 -0.01936 0.00009 0.00000 0.01073 0.01073 -0.00863 D61 3.12322 -0.00006 0.00000 0.01115 0.01117 3.13439 D62 1.57537 -0.00003 0.00000 -0.01435 -0.01446 1.56091 D63 0.00712 0.00000 0.00000 -0.01404 -0.01403 -0.00691 D64 -3.13775 0.00010 0.00000 -0.02148 -0.02149 3.12395 D65 -2.03883 0.00000 0.00000 -0.01603 -0.01613 -2.05496 D66 2.67610 0.00004 0.00000 -0.01572 -0.01569 2.66041 D67 -0.46876 0.00013 0.00000 -0.02316 -0.02316 -0.49193 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.057563 0.001800 NO RMS Displacement 0.014614 0.001200 NO Predicted change in Energy=-3.676991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249265 0.681542 0.324547 2 6 0 1.257720 -0.714237 0.370457 3 6 0 0.069925 -1.387672 0.084542 4 6 0 0.052027 1.315364 -0.007381 5 1 0 2.189810 1.247474 0.383288 6 1 0 2.205944 -1.262421 0.466586 7 1 0 0.066729 -2.476572 -0.084583 8 1 0 0.037929 2.391308 -0.247704 9 6 0 -1.231441 -0.787052 0.493259 10 1 0 -2.067047 -1.209143 -0.127206 11 1 0 -1.430368 -1.119911 1.551538 12 6 0 -1.240428 0.734476 0.449937 13 1 0 -1.432101 1.131215 1.487200 14 1 0 -2.095351 1.100631 -0.181078 15 8 0 -2.031019 -0.125938 -2.701233 16 6 0 0.125699 -0.787973 -2.014654 17 1 0 1.000460 -1.427541 -2.161938 18 6 0 0.113361 0.621207 -2.054478 19 1 0 0.974667 1.260451 -2.255323 20 8 0 -1.812274 2.097017 -2.665531 21 8 0 -1.757325 -2.338833 -2.576897 22 6 0 -1.225807 -1.249675 -2.430110 23 6 0 -1.252235 1.028189 -2.482804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396559 0.000000 3 C 2.393761 1.395033 0.000000 4 C 1.394735 2.390761 2.704658 0.000000 5 H 1.099251 2.171927 3.395166 2.174246 0.000000 6 H 2.171267 1.099489 2.173528 3.392489 2.511329 7 H 3.396978 2.175166 1.101961 3.792750 4.312180 8 H 2.172120 3.393290 3.793691 1.102546 2.517359 9 C 2.887756 2.493252 1.490419 2.513580 3.982003 10 H 3.844047 3.398040 2.154846 3.298177 4.941295 11 H 3.454153 2.964007 2.115337 3.249352 4.480514 12 C 2.493411 2.888915 2.520724 1.488964 3.469026 13 H 2.956974 3.447890 3.250895 2.114313 3.788189 14 H 3.408482 3.852404 3.309173 2.165067 4.324659 15 O 4.535155 4.538412 3.710321 3.697739 5.405176 16 C 2.982237 2.641148 2.183889 2.908367 3.762143 17 H 3.269976 2.643485 2.431904 3.614577 3.879231 18 C 2.636983 2.995543 2.934772 2.162458 3.262905 19 H 2.658245 3.297610 3.647750 2.430539 2.904997 20 O 4.507456 5.152207 4.821684 3.339516 5.102323 21 O 5.155641 4.518485 3.365533 4.819681 6.099522 22 C 4.176568 3.781240 2.832215 3.752586 5.081082 23 C 3.776094 4.180553 3.765071 2.812701 4.484444 6 7 8 9 10 6 H 0.000000 7 H 2.520752 0.000000 8 H 4.308159 4.870697 0.000000 9 C 3.470203 2.207629 3.501756 0.000000 10 H 4.314381 2.482175 4.172372 1.123109 0.000000 11 H 3.797393 2.599754 4.209729 1.127085 1.797638 12 C 3.983134 3.507877 2.205900 1.522171 2.189531 13 H 4.472865 4.211071 2.599753 2.169777 2.913201 14 H 4.950214 4.180943 2.494227 2.182754 2.310576 15 O 5.410964 4.095471 4.078832 3.358745 2.792892 16 C 3.272472 2.565154 3.638357 2.851570 2.923692 17 H 2.896479 2.507533 4.378854 3.527276 3.687470 18 C 3.779249 3.671361 2.530490 3.206657 3.437839 19 H 3.910206 4.416085 2.487337 4.076013 4.458677 20 O 6.102627 5.577603 3.058716 4.316616 4.175967 21 O 5.111649 3.091566 5.569767 3.480005 2.715348 22 C 4.490872 2.945747 4.429072 2.959753 2.452080 23 C 5.089676 4.446851 2.918610 3.486041 3.349391 11 12 13 14 15 11 H 0.000000 12 C 2.165260 0.000000 13 H 2.252045 1.126967 0.000000 14 H 2.893953 1.123896 1.795547 0.000000 15 O 4.408494 3.360836 4.413854 2.803531 0.000000 16 C 3.905028 3.202867 4.286374 3.444109 2.358201 17 H 4.448984 4.064208 5.077479 4.460886 3.342885 18 C 4.291612 2.849152 3.897697 2.935623 2.361119 19 H 5.093378 3.535778 4.451484 3.708509 3.339919 20 O 5.317720 3.448140 4.280477 2.691733 2.233976 21 O 4.317019 4.344437 5.353867 4.205249 2.233220 22 C 3.989010 3.497390 4.588737 3.367222 1.408779 23 C 4.574055 2.947436 3.975412 2.452353 1.409335 16 17 18 19 20 16 C 0.000000 17 H 1.093594 0.000000 18 C 1.409797 2.235142 0.000000 19 H 2.230406 2.689737 1.091247 0.000000 20 O 3.535894 4.537355 2.501894 2.938563 0.000000 21 O 2.503410 2.933944 3.540370 4.530125 4.437075 22 C 1.487394 2.249404 2.331237 3.342659 3.405835 23 C 2.327297 3.347865 1.487935 2.250508 1.220420 21 22 23 21 O 0.000000 22 C 1.220788 0.000000 23 C 3.405995 2.278626 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300519 -0.689619 -0.674489 2 6 0 -2.303896 0.706855 -0.659404 3 6 0 -1.368621 1.356924 0.146069 4 6 0 -1.358739 -1.347552 0.116371 5 1 0 -2.904893 -1.241176 -1.408567 6 1 0 -2.912108 1.269999 -1.381777 7 1 0 -1.198005 2.441175 0.048045 8 1 0 -1.184163 -2.429193 -0.006854 9 6 0 -0.971850 0.749060 1.447769 10 1 0 0.027633 1.144382 1.773540 11 1 0 -1.713798 1.105228 2.217820 12 6 0 -0.973801 -0.773056 1.435003 13 1 0 -1.723131 -1.146618 2.189332 14 1 0 0.023370 -1.166190 1.772993 15 8 0 2.081952 -0.001457 0.267859 16 6 0 0.299504 0.706390 -1.104346 17 1 0 -0.064847 1.353881 -1.906812 18 6 0 0.299760 -0.703382 -1.112713 19 1 0 -0.048811 -1.335700 -1.930937 20 8 0 1.864882 -2.219696 0.116374 21 8 0 1.884855 2.217327 0.108418 22 6 0 1.428891 1.139402 -0.238710 23 6 0 1.423478 -1.139218 -0.240215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181242 0.8815817 0.6770320 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 470.5204622318 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) = -0.502181476191E-01 A.U. after 19 cycles Convg = 0.4471D-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 6 -0.000337970 -0.000433686 -0.000407942 2 6 -0.000472412 -0.001259462 -0.000388513 3 6 0.000352992 0.001319616 -0.000239719 4 6 0.000030671 0.003011145 -0.000889719 5 1 0.000005043 0.000021510 -0.000011567 6 1 -0.000016270 0.000007033 -0.000045118 7 1 0.000138979 0.000046156 0.000276037 8 1 -0.000084008 0.000310743 0.000825575 9 6 0.000671888 -0.001223085 0.001242584 10 1 -0.000009390 0.000983060 -0.001061642 11 1 -0.000125064 -0.000284918 -0.000136475 12 6 -0.000436948 -0.001064659 0.000317677 13 1 0.000068153 -0.000151423 0.000015879 14 1 0.001222013 -0.000162766 -0.001230248 15 8 -0.000645004 0.000732788 0.000181982 16 6 0.000988176 -0.001486021 0.000088192 17 1 -0.000731527 0.000464161 0.000156334 18 6 -0.000931896 -0.002369578 0.000798031 19 1 0.000463016 0.000985404 0.000274015 20 8 -0.000189579 0.000324632 -0.000664957 21 8 0.000276263 0.000218316 -0.000065152 22 6 0.000215833 -0.000778426 0.000613816 23 6 -0.000452960 0.000789461 0.000350929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011145 RMS 0.000773770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001401540 RMS 0.000447587 Search for a saddle point. Step number 18 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 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07554 0.00448 0.01265 0.01395 0.01759 Eigenvalues --- 0.01859 0.02057 0.02152 0.02417 0.02513 Eigenvalues --- 0.02939 0.03190 0.03504 0.03727 0.04266 Eigenvalues --- 0.04426 0.04989 0.05129 0.05927 0.06361 Eigenvalues --- 0.06412 0.07594 0.08384 0.10111 0.10267 Eigenvalues --- 0.10428 0.11288 0.11469 0.12527 0.13038 Eigenvalues --- 0.13922 0.14404 0.14674 0.16803 0.18755 Eigenvalues --- 0.20413 0.22545 0.23273 0.25809 0.25966 Eigenvalues --- 0.27176 0.30151 0.32661 0.34081 0.35193 Eigenvalues --- 0.35822 0.36075 0.36722 0.37050 0.38259 Eigenvalues --- 0.39857 0.41343 0.42467 0.44030 0.44739 Eigenvalues --- 0.50650 0.52133 0.56727 0.69833 0.72630 Eigenvalues --- 0.84616 1.21410 1.22943 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24197 -0.23732 -0.23095 -0.20536 -0.20414 D6 D53 R7 D19 D13 1 -0.20209 0.19984 0.19951 0.19044 -0.18082 RFO step: Lambda0=2.262590394D-07 Lambda=-2.82725192D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01409950 RMS(Int)= 0.00015755 Iteration 2 RMS(Cart)= 0.00020349 RMS(Int)= 0.00004607 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63911 0.00081 0.00000 0.00098 0.00099 2.64010 R2 2.63567 0.00050 0.00000 -0.00029 -0.00027 2.63540 R3 2.07728 0.00001 0.00000 0.00031 0.00031 2.07759 R4 5.02336 -0.00065 0.00000 0.02131 0.02127 5.04462 R5 2.63623 -0.00082 0.00000 -0.00120 -0.00123 2.63500 R6 2.07773 -0.00002 0.00000 -0.00002 -0.00002 2.07771 R7 4.99546 0.00008 0.00000 0.01966 0.01973 5.01520 R8 2.08240 -0.00009 0.00000 0.00034 0.00034 2.08275 R9 2.81648 -0.00023 0.00000 -0.00044 -0.00045 2.81603 R10 2.08351 0.00012 0.00000 -0.00065 -0.00065 2.08286 R11 2.81373 0.00044 0.00000 0.00129 0.00130 2.81503 R12 2.12237 0.00028 0.00000 0.00049 0.00050 2.12287 R13 2.12988 -0.00002 0.00000 -0.00108 -0.00108 2.12880 R14 2.87649 0.00025 0.00000 -0.00039 -0.00035 2.87614 R15 4.63376 -0.00112 0.00000 -0.06632 -0.06627 4.56749 R16 2.12966 -0.00005 0.00000 -0.00072 -0.00072 2.12894 R17 2.12386 -0.00009 0.00000 -0.00107 -0.00107 2.12279 R18 4.63428 -0.00033 0.00000 -0.07361 -0.07368 4.56060 R19 2.66221 0.00098 0.00000 0.00088 0.00088 2.66309 R20 2.66326 -0.00008 0.00000 0.00085 0.00083 2.66408 R21 2.06659 -0.00089 0.00000 -0.00177 -0.00179 2.06480 R22 2.66413 0.00024 0.00000 -0.00019 -0.00023 2.66390 R23 2.81077 -0.00038 0.00000 0.00057 0.00060 2.81137 R24 2.06216 0.00104 0.00000 0.00289 0.00290 2.06506 R25 2.81179 0.00052 0.00000 0.00025 0.00021 2.81200 R26 2.30626 0.00047 0.00000 0.00004 0.00004 2.30630 R27 2.30696 -0.00031 0.00000 -0.00030 -0.00030 2.30666 A1 2.05692 0.00034 0.00000 0.00354 0.00353 2.06045 A2 2.10321 -0.00008 0.00000 -0.00162 -0.00162 2.10158 A3 2.10973 -0.00026 0.00000 -0.00110 -0.00110 2.10863 A4 2.06074 0.00024 0.00000 0.00017 0.00017 2.06091 A5 2.10180 -0.00013 0.00000 -0.00052 -0.00051 2.10128 A6 2.10777 -0.00006 0.00000 0.00034 0.00034 2.10812 A7 2.10708 -0.00021 0.00000 -0.00245 -0.00246 2.10462 A8 2.08599 0.00019 0.00000 0.00121 0.00121 2.08720 A9 2.02391 -0.00002 0.00000 -0.00090 -0.00090 2.02301 A10 2.10171 0.00082 0.00000 0.00179 0.00180 2.10352 A11 2.08831 -0.00137 0.00000 -0.00217 -0.00218 2.08613 A12 2.02257 0.00048 0.00000 0.00052 0.00052 2.02309 A13 1.92483 0.00054 0.00000 0.00169 0.00157 1.92641 A14 1.86772 0.00033 0.00000 0.00270 0.00271 1.87044 A15 1.98250 -0.00058 0.00000 -0.00100 -0.00098 1.98151 A16 1.85086 -0.00022 0.00000 0.00308 0.00312 1.85398 A17 1.93430 -0.00024 0.00000 -0.01030 -0.01026 1.92404 A18 1.89746 0.00020 0.00000 0.00472 0.00468 1.90214 A19 1.84399 0.00041 0.00000 0.01618 0.01605 1.86003 A20 1.97532 0.00122 0.00000 0.00447 0.00443 1.97975 A21 1.86814 -0.00048 0.00000 0.00208 0.00207 1.87021 A22 1.93986 -0.00086 0.00000 -0.00927 -0.00919 1.93067 A23 1.90361 -0.00039 0.00000 0.00013 0.00013 1.90374 A24 1.92423 -0.00008 0.00000 -0.00231 -0.00237 1.92186 A25 1.84699 0.00052 0.00000 0.00531 0.00531 1.85230 A26 1.82950 0.00040 0.00000 0.02089 0.02088 1.85038 A27 1.88342 0.00004 0.00000 0.00035 0.00023 1.88364 A28 2.19910 0.00031 0.00000 -0.00116 -0.00117 2.19793 A29 2.10327 0.00023 0.00000 0.00018 0.00024 2.10350 A30 1.86966 -0.00059 0.00000 -0.00132 -0.00137 1.86829 A31 2.19423 0.00014 0.00000 0.00335 0.00339 2.19762 A32 1.86457 0.00078 0.00000 0.00203 0.00202 1.86659 A33 2.10736 -0.00094 0.00000 -0.00483 -0.00485 2.10250 A34 1.54226 0.00003 0.00000 -0.03118 -0.03112 1.51114 A35 1.61508 -0.00062 0.00000 0.00559 0.00552 1.62060 A36 1.54910 0.00042 0.00000 0.01900 0.01901 1.56811 A37 1.90234 0.00037 0.00000 0.00039 0.00038 1.90271 A38 2.02602 -0.00002 0.00000 -0.00012 -0.00002 2.02600 A39 2.35483 -0.00035 0.00000 -0.00027 -0.00035 2.35447 A40 1.55047 0.00011 0.00000 -0.00040 -0.00051 1.54996 A41 1.62425 -0.00048 0.00000 0.00085 0.00083 1.62508 A42 1.52768 0.00039 0.00000 0.00436 0.00444 1.53211 A43 1.90475 -0.00059 0.00000 -0.00147 -0.00148 1.90327 A44 2.02685 -0.00004 0.00000 -0.00076 -0.00072 2.02613 A45 2.35154 0.00064 0.00000 0.00228 0.00224 2.35378 D1 -0.00206 -0.00051 0.00000 0.00499 0.00499 0.00293 D2 2.96914 -0.00023 0.00000 0.00503 0.00504 2.97418 D3 -2.97049 -0.00048 0.00000 -0.00018 -0.00017 -2.97066 D4 0.00070 -0.00020 0.00000 -0.00013 -0.00012 0.00058 D5 -2.93363 -0.00036 0.00000 -0.01076 -0.01073 -2.94436 D6 0.61881 -0.00028 0.00000 -0.01124 -0.01121 0.60759 D7 0.03413 -0.00037 0.00000 -0.00562 -0.00561 0.02852 D8 -2.69662 -0.00030 0.00000 -0.00610 -0.00609 -2.70271 D9 2.93330 0.00016 0.00000 0.00707 0.00709 2.94039 D10 -0.60649 0.00002 0.00000 0.00072 0.00075 -0.60574 D11 -0.03728 -0.00011 0.00000 0.00712 0.00712 -0.03016 D12 2.70611 -0.00025 0.00000 0.00077 0.00079 2.70690 D13 2.75935 -0.00013 0.00000 -0.01650 -0.01651 2.74285 D14 -1.51819 0.00007 0.00000 -0.01051 -0.01050 -1.52869 D15 0.57594 0.00019 0.00000 -0.00339 -0.00340 0.57253 D16 -0.76205 -0.00032 0.00000 -0.02293 -0.02293 -0.78497 D17 1.24360 -0.00011 0.00000 -0.01694 -0.01692 1.22667 D18 -2.94546 0.00001 0.00000 -0.00982 -0.00982 -2.95528 D19 -0.59681 0.00048 0.00000 0.00821 0.00821 -0.58860 D20 1.50092 0.00042 0.00000 0.01247 0.01248 1.51340 D21 -2.77325 0.00033 0.00000 0.01516 0.01520 -2.75805 D22 2.93762 0.00045 0.00000 0.00742 0.00741 2.94503 D23 -1.24783 0.00039 0.00000 0.01168 0.01169 -1.23615 D24 0.76118 0.00029 0.00000 0.01438 0.01441 0.77558 D25 -0.75576 0.00107 0.00000 0.02296 0.02306 -0.73270 D26 -2.77203 0.00053 0.00000 0.01727 0.01736 -2.75467 D27 1.45486 0.00054 0.00000 0.01527 0.01538 1.47024 D28 0.01082 -0.00010 0.00000 -0.00007 -0.00008 0.01074 D29 -2.06657 -0.00001 0.00000 -0.00560 -0.00561 -2.07218 D30 2.19571 -0.00037 0.00000 -0.01078 -0.01075 2.18496 D31 -2.16751 -0.00019 0.00000 0.00664 0.00666 -2.16085 D32 2.03828 -0.00009 0.00000 0.00111 0.00113 2.03942 D33 0.01738 -0.00046 0.00000 -0.00407 -0.00401 0.01337 D34 2.08801 0.00009 0.00000 0.00594 0.00595 2.09396 D35 0.01062 0.00018 0.00000 0.00041 0.00042 0.01104 D36 -2.01029 -0.00018 0.00000 -0.00477 -0.00472 -2.01501 D37 -1.82225 0.00005 0.00000 -0.02495 -0.02500 -1.84725 D38 0.07923 0.00042 0.00000 -0.02579 -0.02587 0.05336 D39 2.43391 0.00008 0.00000 -0.02521 -0.02502 2.40889 D40 0.73731 0.00140 0.00000 0.01695 0.01698 0.75428 D41 -1.46764 0.00050 0.00000 0.01974 0.01974 -1.44790 D42 2.75940 0.00070 0.00000 0.01777 0.01780 2.77720 D43 1.82790 0.00034 0.00000 -0.01547 -0.01558 1.81231 D44 -0.07627 0.00093 0.00000 -0.01398 -0.01407 -0.09034 D45 -2.42690 0.00027 0.00000 -0.01640 -0.01647 -2.44337 D46 1.61208 -0.00039 0.00000 0.01366 0.01363 1.62571 D47 0.00426 0.00026 0.00000 0.01846 0.01848 0.02274 D48 -3.13845 0.00010 0.00000 0.01953 0.01954 -3.11892 D49 -1.61884 0.00020 0.00000 -0.02005 -0.01999 -1.63883 D50 0.00149 -0.00027 0.00000 -0.01928 -0.01928 -0.01779 D51 -3.13161 -0.00029 0.00000 -0.02475 -0.02472 3.12686 D52 0.01979 0.00020 0.00000 -0.00545 -0.00543 0.01436 D53 2.65676 -0.00009 0.00000 -0.00593 -0.00590 2.65087 D54 -2.62779 0.00029 0.00000 -0.00079 -0.00080 -2.62859 D55 0.00919 0.00000 0.00000 -0.00126 -0.00127 0.00792 D56 2.03858 0.00005 0.00000 0.02531 0.02526 2.06384 D57 -2.68876 -0.00012 0.00000 -0.00575 -0.00577 -2.69453 D58 0.45426 0.00009 0.00000 -0.00711 -0.00711 0.44715 D59 -1.56448 0.00001 0.00000 0.02053 0.02050 -1.54398 D60 -0.00863 -0.00016 0.00000 -0.01053 -0.01053 -0.01916 D61 3.13439 0.00005 0.00000 -0.01189 -0.01188 3.12251 D62 1.56091 0.00009 0.00000 0.01247 0.01235 1.57326 D63 -0.00691 0.00017 0.00000 0.01267 0.01268 0.00578 D64 3.12395 0.00019 0.00000 0.01956 0.01954 -3.13970 D65 -2.05496 0.00015 0.00000 0.01474 0.01464 -2.04032 D66 2.66041 0.00023 0.00000 0.01494 0.01497 2.67538 D67 -0.49193 0.00026 0.00000 0.02183 0.02183 -0.47010 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.057718 0.001800 NO RMS Displacement 0.014053 0.001200 NO Predicted change in Energy=-1.449837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255437 0.680150 0.329874 2 6 0 1.258501 -0.716287 0.372212 3 6 0 0.070277 -1.384464 0.079008 4 6 0 0.062953 1.323753 0.000265 5 1 0 2.198808 1.240983 0.394905 6 1 0 2.204483 -1.267743 0.471537 7 1 0 0.065668 -2.474178 -0.085966 8 1 0 0.053132 2.402287 -0.226709 9 6 0 -1.231624 -0.781303 0.481363 10 1 0 -2.063731 -1.186242 -0.155496 11 1 0 -1.445462 -1.123040 1.533278 12 6 0 -1.233480 0.740249 0.445064 13 1 0 -1.436583 1.133026 1.481244 14 1 0 -2.075739 1.110265 -0.199576 15 8 0 -2.043138 -0.139758 -2.670690 16 6 0 0.127378 -0.790855 -2.014525 17 1 0 1.004651 -1.422543 -2.173391 18 6 0 0.104845 0.618142 -2.051916 19 1 0 0.959317 1.267663 -2.257282 20 8 0 -1.829540 2.083872 -2.664824 21 8 0 -1.747717 -2.351586 -2.575854 22 6 0 -1.224785 -1.259560 -2.421049 23 6 0 -1.265511 1.019074 -2.471038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397083 0.000000 3 C 2.393777 1.394383 0.000000 4 C 1.394592 2.393626 2.709371 0.000000 5 H 1.099414 2.171543 3.394614 2.173585 0.000000 6 H 2.171415 1.099477 2.173140 3.394716 2.509902 7 H 3.396802 2.173237 1.102141 3.798911 4.310910 8 H 2.172804 3.396635 3.799110 1.102203 2.517729 9 C 2.888644 2.493364 1.490181 2.517666 3.983087 10 H 3.838734 3.396551 2.155986 3.293496 4.935950 11 H 3.463312 2.970680 2.116769 3.257643 4.490568 12 C 2.492306 2.887348 2.519561 1.489651 3.468985 13 H 2.962722 3.451578 3.251868 2.116195 3.795768 14 H 3.400302 3.844528 3.302525 2.158591 4.317667 15 O 4.533898 4.526860 3.684651 3.702902 5.412802 16 C 2.988742 2.642256 2.176813 2.921489 3.771544 17 H 3.278803 2.653928 2.438812 3.626806 3.887998 18 C 2.645871 2.998003 2.924459 2.170504 3.280175 19 H 2.669500 3.307538 3.644505 2.429637 2.927652 20 O 4.522802 5.157565 4.813239 3.355892 5.128352 21 O 5.162713 4.516928 3.359868 4.839734 6.107947 22 C 4.181095 3.776793 2.818345 3.767564 5.089529 23 C 3.783538 4.179257 3.750208 2.822230 4.501598 6 7 8 9 10 6 H 0.000000 7 H 2.518100 0.000000 8 H 4.311030 4.878512 0.000000 9 C 3.470382 2.206956 3.505312 0.000000 10 H 4.314796 2.489569 4.166980 1.123373 0.000000 11 H 3.803989 2.594425 4.215598 1.126515 1.799502 12 C 3.981498 3.507467 2.206586 1.521986 2.182053 13 H 4.476668 4.210086 2.597572 2.169430 2.907100 14 H 4.942228 4.176933 2.490412 2.180422 2.296961 15 O 5.402613 4.071532 4.102364 3.317464 2.724289 16 C 3.274492 2.560611 3.660322 2.841907 2.900566 17 H 2.908472 2.518922 4.395940 3.529849 3.680042 18 C 3.785877 3.664552 2.552886 3.187805 3.399255 19 H 3.927489 4.417533 2.496351 4.061854 4.424701 20 O 6.110927 5.569393 3.096813 4.297118 4.128585 21 O 5.106975 3.082683 5.600075 3.475444 2.704815 22 C 4.486313 2.931412 4.456156 2.941559 2.417010 23 C 5.092067 4.434345 2.947730 3.458205 3.295802 11 12 13 14 15 11 H 0.000000 12 C 2.168177 0.000000 13 H 2.256683 1.126585 0.000000 14 H 2.896150 1.123331 1.798387 0.000000 15 O 4.358601 3.337346 4.384797 2.769480 0.000000 16 C 3.895007 3.200905 4.285755 3.429580 2.359156 17 H 4.453331 4.067335 5.083986 4.449704 3.343929 18 C 4.276539 2.835654 3.889000 2.903152 2.360323 19 H 5.085938 3.519830 4.442414 3.670217 3.341628 20 O 5.296778 3.439769 4.271815 2.661948 2.233873 21 O 4.299494 4.353140 5.357179 4.211734 2.233483 22 C 3.962832 3.494841 4.582272 3.357847 1.409247 23 C 4.544841 2.929577 3.957624 2.413364 1.409772 16 17 18 19 20 16 C 0.000000 17 H 1.092647 0.000000 18 C 1.409673 2.233564 0.000000 19 H 2.233506 2.691896 1.092784 0.000000 20 O 3.537862 4.535316 2.503171 2.934283 0.000000 21 O 2.503387 2.932682 3.539178 4.530837 4.437104 22 C 1.487713 2.249063 2.330224 3.344246 3.406419 23 C 2.329031 3.347197 1.488047 2.248855 1.220441 21 22 23 21 O 0.000000 22 C 1.220631 0.000000 23 C 3.406590 2.279546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318333 0.660747 -0.669287 2 6 0 2.300364 -0.735925 -0.640559 3 6 0 1.346756 -1.363761 0.159915 4 6 0 1.383542 1.344849 0.107280 5 1 0 2.940103 1.194367 -1.402337 6 1 0 2.908386 -1.314800 -1.350533 7 1 0 1.167543 -2.447762 0.073085 8 1 0 1.235008 2.429364 -0.021616 9 6 0 0.942574 -0.738292 1.450676 10 1 0 -0.073943 -1.102583 1.760439 11 1 0 1.661290 -1.104461 2.237062 12 6 0 0.971013 0.783192 1.423875 13 1 0 1.711658 1.151145 2.188890 14 1 0 -0.027646 1.193756 1.733698 15 8 0 -2.068110 0.015100 0.278603 16 6 0 -0.300692 -0.711732 -1.104714 17 1 0 0.054269 -1.361518 -1.908243 18 6 0 -0.289500 0.697861 -1.114778 19 1 0 0.064124 1.330248 -1.932832 20 8 0 -1.853163 2.231221 0.097506 21 8 0 -1.905459 -2.205571 0.103638 22 6 0 -1.433843 -1.132653 -0.237486 23 6 0 -1.409702 1.146756 -0.244189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196656 0.8835321 0.6773365 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 470.7360931132 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) = -0.503670801167E-01 A.U. after 19 cycles Convg = 0.4252D-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 6 -0.000396416 0.000089631 -0.000498387 2 6 -0.000267217 -0.000223541 -0.000708320 3 6 0.000177806 0.000233565 0.000094867 4 6 0.000234478 0.000409264 0.000049466 5 1 -0.000003271 -0.000007354 -0.000079504 6 1 0.000002835 0.000006087 -0.000055043 7 1 0.000038853 0.000001072 0.000142022 8 1 -0.000004475 0.000057919 0.000207969 9 6 0.000494815 -0.000383236 0.000557184 10 1 -0.000093563 0.000132334 -0.000392151 11 1 -0.000079762 -0.000130265 -0.000066093 12 6 0.000078753 -0.000177543 0.000574145 13 1 -0.000019195 -0.000011280 -0.000014339 14 1 0.000101355 0.000090441 -0.000502255 15 8 -0.000227233 0.000403209 -0.000492701 16 6 0.000256866 0.000000679 -0.000055807 17 1 -0.000191769 -0.000029995 0.000473418 18 6 0.000316856 -0.000418747 0.000017592 19 1 -0.000134618 0.000039422 0.000545836 20 8 -0.000071583 0.000252520 -0.000351676 21 8 0.000140699 0.000017085 -0.000014095 22 6 -0.000117512 -0.000325346 0.000383246 23 6 -0.000236700 -0.000025921 0.000184625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708320 RMS 0.000267433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535243 RMS 0.000155146 Search for a saddle point. Step number 19 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 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07564 0.00346 0.00907 0.01232 0.01403 Eigenvalues --- 0.01763 0.02026 0.02099 0.02237 0.02488 Eigenvalues --- 0.02923 0.03062 0.03245 0.03732 0.04157 Eigenvalues --- 0.04353 0.04868 0.05048 0.05935 0.06370 Eigenvalues --- 0.06414 0.07585 0.08549 0.10059 0.10338 Eigenvalues --- 0.10407 0.11292 0.11477 0.12166 0.12961 Eigenvalues --- 0.13849 0.14416 0.14589 0.17215 0.18842 Eigenvalues --- 0.20359 0.22716 0.23271 0.25708 0.25928 Eigenvalues --- 0.27336 0.30124 0.32679 0.34097 0.35190 Eigenvalues --- 0.35817 0.36014 0.36724 0.37020 0.38087 Eigenvalues --- 0.39894 0.41305 0.42464 0.44041 0.44750 Eigenvalues --- 0.50276 0.52154 0.56698 0.69822 0.72658 Eigenvalues --- 0.84567 1.21324 1.22944 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 D58 1 0.24977 -0.24377 -0.23482 -0.20699 -0.20394 D57 D53 D19 D13 D14 1 -0.20224 0.20037 0.19580 -0.18884 -0.18795 RFO step: Lambda0=5.806358290D-07 Lambda=-1.28075067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01642917 RMS(Int)= 0.00015458 Iteration 2 RMS(Cart)= 0.00018192 RMS(Int)= 0.00004502 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 0.00008 0.00000 0.00051 0.00052 2.64063 R2 2.63540 -0.00026 0.00000 -0.00035 -0.00035 2.63505 R3 2.07759 -0.00001 0.00000 0.00020 0.00020 2.07779 R4 5.04462 -0.00054 0.00000 -0.08441 -0.08441 4.96022 R5 2.63500 -0.00030 0.00000 0.00069 0.00069 2.63569 R6 2.07771 -0.00001 0.00000 0.00004 0.00004 2.07775 R7 5.01520 -0.00034 0.00000 -0.04427 -0.04424 4.97096 R8 2.08275 -0.00002 0.00000 0.00020 0.00020 2.08295 R9 2.81603 -0.00006 0.00000 0.00034 0.00034 2.81637 R10 2.08286 0.00001 0.00000 -0.00017 -0.00017 2.08269 R11 2.81503 0.00000 0.00000 0.00015 0.00014 2.81518 R12 2.12287 0.00034 0.00000 0.00226 0.00223 2.12509 R13 2.12880 -0.00001 0.00000 -0.00069 -0.00069 2.12812 R14 2.87614 0.00020 0.00000 -0.00070 -0.00070 2.87544 R15 4.56749 -0.00020 0.00000 -0.01237 -0.01244 4.55505 R16 2.12894 -0.00001 0.00000 -0.00076 -0.00076 2.12818 R17 2.12279 0.00048 0.00000 -0.00163 -0.00161 2.12118 R18 4.56060 0.00023 0.00000 -0.00123 -0.00119 4.55940 R19 2.66309 0.00047 0.00000 -0.00014 -0.00015 2.66294 R20 2.66408 0.00000 0.00000 0.00042 0.00044 2.66452 R21 2.06480 -0.00013 0.00000 -0.00100 -0.00101 2.06380 R22 2.66390 0.00005 0.00000 0.00245 0.00243 2.66632 R23 2.81137 -0.00003 0.00000 -0.00052 -0.00053 2.81084 R24 2.06506 -0.00006 0.00000 0.00036 0.00036 2.06542 R25 2.81200 0.00028 0.00000 -0.00099 -0.00098 2.81102 R26 2.30630 0.00031 0.00000 0.00000 0.00000 2.30630 R27 2.30666 -0.00007 0.00000 0.00001 0.00001 2.30667 A1 2.06045 0.00007 0.00000 0.00277 0.00273 2.06318 A2 2.10158 -0.00001 0.00000 -0.00043 -0.00041 2.10117 A3 2.10863 -0.00006 0.00000 -0.00250 -0.00248 2.10615 A4 2.06091 0.00009 0.00000 0.00166 0.00162 2.06254 A5 2.10128 -0.00004 0.00000 -0.00068 -0.00067 2.10062 A6 2.10812 -0.00004 0.00000 -0.00076 -0.00074 2.10737 A7 2.10462 -0.00004 0.00000 -0.00412 -0.00412 2.10050 A8 2.08720 0.00008 0.00000 0.00349 0.00347 2.09067 A9 2.02301 -0.00002 0.00000 -0.00260 -0.00261 2.02040 A10 2.10352 0.00011 0.00000 0.00196 0.00198 2.10550 A11 2.08613 -0.00014 0.00000 0.00158 0.00153 2.08766 A12 2.02309 0.00004 0.00000 -0.00057 -0.00057 2.02252 A13 1.92641 0.00014 0.00000 -0.00544 -0.00541 1.92099 A14 1.87044 0.00013 0.00000 0.00428 0.00428 1.87472 A15 1.98151 -0.00019 0.00000 -0.00086 -0.00089 1.98063 A16 1.85398 -0.00005 0.00000 -0.00156 -0.00154 1.85244 A17 1.92404 -0.00009 0.00000 0.00055 0.00049 1.92452 A18 1.90214 0.00008 0.00000 0.00323 0.00325 1.90538 A19 1.86003 0.00015 0.00000 0.00847 0.00832 1.86835 A20 1.97975 0.00019 0.00000 0.00532 0.00529 1.98504 A21 1.87021 -0.00007 0.00000 0.00166 0.00165 1.87186 A22 1.93067 -0.00028 0.00000 -0.00683 -0.00681 1.92386 A23 1.90374 -0.00006 0.00000 0.00214 0.00212 1.90586 A24 1.92186 0.00005 0.00000 -0.00566 -0.00569 1.91618 A25 1.85230 0.00016 0.00000 0.00368 0.00372 1.85602 A26 1.85038 0.00017 0.00000 0.01153 0.01139 1.86176 A27 1.88364 -0.00007 0.00000 0.00114 0.00104 1.88468 A28 2.19793 0.00019 0.00000 -0.00601 -0.00598 2.19195 A29 2.10350 -0.00014 0.00000 0.00525 0.00524 2.10874 A30 1.86829 -0.00005 0.00000 -0.00302 -0.00306 1.86522 A31 2.19762 0.00014 0.00000 -0.00084 -0.00090 2.19672 A32 1.86659 0.00011 0.00000 0.00302 0.00302 1.86960 A33 2.10250 -0.00025 0.00000 0.00421 0.00419 2.10669 A34 1.51114 0.00029 0.00000 0.03340 0.03334 1.54448 A35 1.62060 -0.00027 0.00000 -0.01287 -0.01291 1.60770 A36 1.56811 0.00007 0.00000 -0.01454 -0.01448 1.55363 A37 1.90271 0.00006 0.00000 0.00149 0.00151 1.90422 A38 2.02600 0.00008 0.00000 -0.00187 -0.00178 2.02422 A39 2.35447 -0.00014 0.00000 0.00038 0.00027 2.35474 A40 1.54996 0.00009 0.00000 -0.00225 -0.00225 1.54772 A41 1.62508 -0.00024 0.00000 -0.00913 -0.00920 1.61588 A42 1.53211 0.00025 0.00000 -0.00442 -0.00433 1.52778 A43 1.90327 -0.00005 0.00000 -0.00223 -0.00227 1.90101 A44 2.02613 -0.00004 0.00000 -0.00305 -0.00308 2.02305 A45 2.35378 0.00009 0.00000 0.00522 0.00512 2.35890 D1 0.00293 -0.00014 0.00000 -0.00276 -0.00276 0.00017 D2 2.97418 -0.00007 0.00000 -0.00141 -0.00141 2.97276 D3 -2.97066 -0.00008 0.00000 -0.00147 -0.00145 -2.97212 D4 0.00058 -0.00001 0.00000 -0.00011 -0.00011 0.00048 D5 -2.94436 -0.00003 0.00000 -0.00545 -0.00542 -2.94978 D6 0.60759 -0.00008 0.00000 -0.01357 -0.01355 0.59404 D7 0.02852 -0.00009 0.00000 -0.00654 -0.00652 0.02200 D8 -2.70271 -0.00013 0.00000 -0.01466 -0.01465 -2.71736 D9 2.94039 0.00004 0.00000 0.02204 0.02203 2.96241 D10 -0.60574 0.00011 0.00000 0.01235 0.01236 -0.59338 D11 -0.03016 -0.00003 0.00000 0.02067 0.02066 -0.00950 D12 2.70690 0.00004 0.00000 0.01098 0.01100 2.71789 D13 2.74285 -0.00022 0.00000 -0.01161 -0.01166 2.73118 D14 -1.52869 -0.00013 0.00000 -0.01389 -0.01392 -1.54261 D15 0.57253 -0.00006 0.00000 -0.00744 -0.00744 0.56509 D16 -0.78497 -0.00016 0.00000 -0.02129 -0.02133 -0.80630 D17 1.22667 -0.00008 0.00000 -0.02357 -0.02358 1.20309 D18 -2.95528 0.00000 0.00000 -0.01712 -0.01711 -2.97239 D19 -0.58860 0.00017 0.00000 0.01731 0.01731 -0.57129 D20 1.51340 0.00016 0.00000 0.02438 0.02438 1.53778 D21 -2.75805 0.00017 0.00000 0.02614 0.02619 -2.73187 D22 2.94503 0.00011 0.00000 0.00900 0.00900 2.95403 D23 -1.23615 0.00010 0.00000 0.01607 0.01607 -1.22008 D24 0.77558 0.00011 0.00000 0.01783 0.01787 0.79346 D25 -0.73270 0.00028 0.00000 -0.00886 -0.00887 -0.74157 D26 -2.75467 0.00009 0.00000 -0.01030 -0.01035 -2.76502 D27 1.47024 0.00007 0.00000 -0.01354 -0.01358 1.45666 D28 0.01074 -0.00006 0.00000 -0.00628 -0.00630 0.00445 D29 -2.07218 -0.00005 0.00000 -0.01326 -0.01329 -2.08547 D30 2.18496 -0.00024 0.00000 -0.01574 -0.01578 2.16918 D31 -2.16085 -0.00003 0.00000 0.00112 0.00112 -2.15973 D32 2.03942 -0.00002 0.00000 -0.00586 -0.00587 2.03354 D33 0.01337 -0.00021 0.00000 -0.00833 -0.00836 0.00501 D34 2.09396 0.00004 0.00000 0.00082 0.00082 2.09478 D35 0.01104 0.00005 0.00000 -0.00616 -0.00617 0.00487 D36 -2.01501 -0.00014 0.00000 -0.00864 -0.00866 -2.02367 D37 -1.84725 0.00003 0.00000 0.01977 0.01986 -1.82739 D38 0.05336 0.00012 0.00000 0.02294 0.02280 0.07616 D39 2.40889 -0.00003 0.00000 0.02174 0.02194 2.43083 D40 0.75428 0.00030 0.00000 -0.01286 -0.01289 0.74140 D41 -1.44790 0.00022 0.00000 -0.01062 -0.01066 -1.45856 D42 2.77720 0.00017 0.00000 -0.01229 -0.01231 2.76489 D43 1.81231 0.00012 0.00000 0.02443 0.02438 1.83670 D44 -0.09034 0.00016 0.00000 0.02675 0.02670 -0.06365 D45 -2.44337 0.00007 0.00000 0.02168 0.02162 -2.42175 D46 1.62571 -0.00023 0.00000 -0.01946 -0.01946 1.60625 D47 0.02274 -0.00003 0.00000 -0.01721 -0.01723 0.00551 D48 -3.11892 -0.00001 0.00000 -0.01912 -0.01916 -3.13807 D49 -1.63883 0.00025 0.00000 0.02792 0.02798 -1.61085 D50 -0.01779 0.00003 0.00000 0.01749 0.01749 -0.00030 D51 3.12686 -0.00007 0.00000 0.03381 0.03375 -3.12257 D52 0.01436 0.00002 0.00000 -0.01977 -0.01973 -0.00537 D53 2.65087 -0.00006 0.00000 -0.00555 -0.00547 2.64540 D54 -2.62859 0.00008 0.00000 -0.01387 -0.01386 -2.64245 D55 0.00792 -0.00001 0.00000 0.00036 0.00039 0.00831 D56 2.06384 -0.00025 0.00000 -0.01139 -0.01132 2.05252 D57 -2.69453 -0.00003 0.00000 0.01959 0.01958 -2.67495 D58 0.44715 -0.00005 0.00000 0.02201 0.02203 0.46917 D59 -1.54398 -0.00019 0.00000 -0.02060 -0.02054 -1.56452 D60 -0.01916 0.00003 0.00000 0.01038 0.01036 -0.00880 D61 3.12251 0.00000 0.00000 0.01281 0.01281 3.13532 D62 1.57326 -0.00001 0.00000 -0.01665 -0.01667 1.55660 D63 0.00578 -0.00001 0.00000 -0.01099 -0.01102 -0.00524 D64 -3.13970 0.00011 0.00000 -0.03170 -0.03178 3.11170 D65 -2.04032 0.00004 0.00000 -0.00509 -0.00504 -2.04536 D66 2.67538 0.00004 0.00000 0.00056 0.00061 2.67598 D67 -0.47010 0.00016 0.00000 -0.02014 -0.02016 -0.49026 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.054445 0.001800 NO RMS Displacement 0.016412 0.001200 NO Predicted change in Energy=-6.568250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252800 0.688430 0.318979 2 6 0 1.264052 -0.708328 0.358371 3 6 0 0.076387 -1.384575 0.080044 4 6 0 0.055178 1.329358 0.003881 5 1 0 2.194108 1.253999 0.373875 6 1 0 2.214567 -1.254129 0.445085 7 1 0 0.078565 -2.477161 -0.065559 8 1 0 0.036899 2.409299 -0.215322 9 6 0 -1.227817 -0.787687 0.484947 10 1 0 -2.055765 -1.199172 -0.155206 11 1 0 -1.444085 -1.131294 1.535365 12 6 0 -1.236937 0.733377 0.444939 13 1 0 -1.452544 1.129687 1.476804 14 1 0 -2.073746 1.091238 -0.212061 15 8 0 -2.034359 -0.123803 -2.696914 16 6 0 0.116830 -0.801242 -2.001460 17 1 0 0.991231 -1.437459 -2.154310 18 6 0 0.109906 0.609051 -2.044183 19 1 0 0.976652 1.248278 -2.230545 20 8 0 -1.810626 2.096539 -2.656978 21 8 0 -1.776528 -2.337350 -2.568846 22 6 0 -1.236804 -1.252463 -2.421617 23 6 0 -1.249824 1.027313 -2.478852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397359 0.000000 3 C 2.395494 1.394749 0.000000 4 C 1.394409 2.395664 2.715084 0.000000 5 H 1.099519 2.171629 3.396049 2.172003 0.000000 6 H 2.171275 1.099498 2.173036 3.395885 2.509222 7 H 3.398186 2.171144 1.102247 3.807224 4.311633 8 H 2.173771 3.399210 3.805559 1.102114 2.517026 9 C 2.891355 2.496344 1.490360 2.521782 3.986275 10 H 3.838554 3.394978 2.153088 3.297704 4.935523 11 H 3.473353 2.982989 2.119893 3.263134 4.502791 12 C 2.493327 2.888071 2.518668 1.489727 3.471047 13 H 2.975593 3.465413 3.257312 2.117213 3.811820 14 H 3.392664 3.834675 3.292119 2.153056 4.310962 15 O 4.534396 4.533867 3.708947 3.711082 5.404444 16 C 2.982279 2.625558 2.162075 2.926542 3.765808 17 H 3.271847 2.630519 2.414968 3.631703 3.883630 18 C 2.626222 2.973182 2.913418 2.171728 3.256818 19 H 2.624835 3.257820 3.616796 2.418336 2.874932 20 O 4.497073 5.139383 4.813550 3.339155 5.092527 21 O 5.164466 4.524096 3.370118 4.839300 6.109284 22 C 4.180438 3.778717 2.828468 3.770684 5.086087 23 C 3.769062 4.169156 3.758190 2.821032 4.477734 6 7 8 9 10 6 H 0.000000 7 H 2.513775 0.000000 8 H 4.312665 4.888932 0.000000 9 C 3.474071 2.205451 3.508647 0.000000 10 H 4.312668 2.489308 4.171800 1.124550 0.000000 11 H 3.819625 2.587040 4.218295 1.126150 1.799108 12 C 3.982846 3.506951 2.206200 1.521618 2.182979 13 H 4.493854 4.211001 2.592129 2.170393 2.907046 14 H 4.931756 4.169818 2.488397 2.175265 2.291186 15 O 5.403995 4.114216 4.106704 3.348954 2.759919 16 C 3.254410 2.560836 3.674813 2.826744 2.878744 17 H 2.878718 2.505359 4.412253 3.508854 3.652038 18 C 3.754663 3.666148 2.567286 3.183847 3.395295 19 H 3.866972 4.401434 2.508432 4.047066 4.415042 20 O 6.087031 5.585985 3.077800 4.304663 4.144957 21 O 5.117225 3.118873 5.599846 3.468169 2.683110 22 C 4.486641 2.963291 4.460780 2.943504 2.410426 23 C 5.075076 4.457571 2.947730 3.475460 3.317546 11 12 13 14 15 11 H 0.000000 12 C 2.170008 0.000000 13 H 2.261755 1.126185 0.000000 14 H 2.896484 1.122481 1.799899 0.000000 15 O 4.390404 3.352891 4.396551 2.766291 0.000000 16 C 3.880015 3.189452 4.276650 3.403241 2.360126 17 H 4.431501 4.053808 5.074176 4.422751 3.342799 18 C 4.272804 2.832873 3.887114 2.890935 2.358178 19 H 5.069952 3.510458 4.433902 3.661129 3.341600 20 O 5.303678 3.436454 4.260420 2.656592 2.231943 21 O 4.290646 4.336292 5.337846 4.171090 2.232190 22 C 3.964260 3.487220 4.573715 3.327994 1.409168 23 C 4.561936 2.938557 3.962170 2.412732 1.410005 16 17 18 19 20 16 C 0.000000 17 H 1.092114 0.000000 18 C 1.410957 2.230934 0.000000 19 H 2.234347 2.686859 1.092974 0.000000 20 O 3.541458 4.537865 2.505310 2.944539 0.000000 21 O 2.503270 2.939750 3.537681 4.533341 4.434897 22 C 1.487434 2.251626 2.328372 3.345086 3.405948 23 C 2.332223 3.347052 1.487530 2.251150 1.220439 21 22 23 21 O 0.000000 22 C 1.220639 0.000000 23 C 3.406828 2.280532 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309139 0.674008 -0.664574 2 6 0 2.294637 -0.723256 -0.657126 3 6 0 1.352906 -1.367799 0.144766 4 6 0 1.381769 1.347091 0.129983 5 1 0 2.921902 1.219984 -1.396265 6 1 0 2.896395 -1.289072 -1.382823 7 1 0 1.194251 -2.454743 0.053487 8 1 0 1.233928 2.433929 0.022361 9 6 0 0.947489 -0.760907 1.444185 10 1 0 -0.069533 -1.135373 1.744276 11 1 0 1.663063 -1.135505 2.228942 12 6 0 0.967450 0.760553 1.435203 13 1 0 1.696435 1.125940 2.211970 14 1 0 -0.039186 1.155598 1.736178 15 8 0 -2.083209 0.024052 0.254982 16 6 0 -0.294163 -0.715834 -1.094860 17 1 0 0.065141 -1.362564 -1.898199 18 6 0 -0.279343 0.694987 -1.107704 19 1 0 0.096725 1.324032 -1.918548 20 8 0 -1.836445 2.237309 0.106073 21 8 0 -1.913440 -2.196918 0.109586 22 6 0 -1.439064 -1.127702 -0.239276 23 6 0 -1.406548 1.152564 -0.251681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199726 0.8843903 0.6775712 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 470.8225449511 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) = -0.503297107618E-01 A.U. after 14 cycles Convg = 0.7565D-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 6 0.000402968 -0.000770559 0.000252754 2 6 0.000013984 0.001293858 0.000523970 3 6 -0.000244009 0.000312486 0.000345637 4 6 -0.000061247 -0.001561359 -0.000133279 5 1 0.000061481 -0.000080905 0.000113385 6 1 -0.000041016 0.000006249 0.000140812 7 1 -0.000037482 -0.000037264 -0.000382914 8 1 0.000078439 -0.000056522 -0.000089158 9 6 0.000704005 -0.000673474 0.000222143 10 1 0.000051497 0.000509545 0.000144614 11 1 0.000159793 0.000045313 0.000049783 12 6 -0.000109477 -0.000034870 0.000481132 13 1 -0.000043138 -0.000051747 0.000067300 14 1 -0.000838033 0.000676076 -0.000467246 15 8 -0.000205459 0.000091744 -0.000015828 16 6 0.000273021 0.001126906 0.000004551 17 1 -0.000052566 -0.000678451 -0.000584787 18 6 0.000447102 0.001335551 0.000097996 19 1 -0.000429525 -0.000119966 -0.000518567 20 8 0.000603740 0.000569101 -0.001008587 21 8 0.000267804 -0.000217971 -0.000146972 22 6 -0.000570510 -0.000723357 -0.000245647 23 6 -0.000431373 -0.000960384 0.001148907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561359 RMS 0.000517867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001346053 RMS 0.000303563 Search for a saddle point. Step number 20 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 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07575 0.00626 0.01026 0.01265 0.01403 Eigenvalues --- 0.01768 0.02038 0.02110 0.02245 0.02548 Eigenvalues --- 0.02926 0.03063 0.03310 0.03730 0.04165 Eigenvalues --- 0.04353 0.04870 0.05071 0.05937 0.06372 Eigenvalues --- 0.06415 0.07585 0.08612 0.10068 0.10372 Eigenvalues --- 0.10390 0.11292 0.11479 0.12186 0.12954 Eigenvalues --- 0.13863 0.14434 0.14623 0.17312 0.18860 Eigenvalues --- 0.20371 0.22782 0.23261 0.25733 0.25931 Eigenvalues --- 0.27535 0.30121 0.32694 0.34104 0.35194 Eigenvalues --- 0.35811 0.36013 0.36731 0.37024 0.38100 Eigenvalues --- 0.39888 0.41320 0.42513 0.44094 0.44773 Eigenvalues --- 0.50337 0.52291 0.56711 0.69914 0.72678 Eigenvalues --- 0.84585 1.21327 1.22944 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24795 -0.24288 -0.23389 -0.20769 -0.20615 D6 D53 D19 D13 D14 1 -0.20500 0.19988 0.19279 -0.18810 -0.18583 RFO step: Lambda0=1.617026542D-06 Lambda=-1.43626780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862320 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00005369 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 -0.00135 0.00000 -0.00115 -0.00115 2.63948 R2 2.63505 -0.00002 0.00000 0.00013 0.00013 2.63518 R3 2.07779 0.00002 0.00000 -0.00007 -0.00007 2.07771 R4 4.96022 0.00066 0.00000 0.04500 0.04500 5.00522 R5 2.63569 -0.00004 0.00000 -0.00084 -0.00084 2.63485 R6 2.07775 -0.00003 0.00000 -0.00005 -0.00005 2.07770 R7 4.97096 0.00031 0.00000 0.02622 0.02623 4.99719 R8 2.08295 0.00009 0.00000 0.00013 0.00013 2.08308 R9 2.81637 -0.00033 0.00000 -0.00082 -0.00082 2.81555 R10 2.08269 -0.00004 0.00000 0.00025 0.00025 2.08294 R11 2.81518 0.00000 0.00000 -0.00005 -0.00005 2.81513 R12 2.12509 -0.00011 0.00000 -0.00140 -0.00141 2.12368 R13 2.12812 0.00000 0.00000 0.00019 0.00019 2.12830 R14 2.87544 -0.00011 0.00000 0.00061 0.00061 2.87605 R15 4.55505 0.00030 0.00000 0.00368 0.00366 4.55870 R16 2.12818 0.00005 0.00000 0.00016 0.00016 2.12834 R17 2.12118 0.00116 0.00000 0.00337 0.00338 2.12456 R18 4.55940 0.00001 0.00000 -0.00519 -0.00517 4.55423 R19 2.66294 0.00027 0.00000 0.00038 0.00038 2.66332 R20 2.66452 0.00026 0.00000 -0.00027 -0.00026 2.66427 R21 2.06380 0.00037 0.00000 0.00059 0.00058 2.06438 R22 2.66632 0.00019 0.00000 -0.00152 -0.00153 2.66479 R23 2.81084 0.00051 0.00000 0.00137 0.00136 2.81220 R24 2.06542 -0.00046 0.00000 -0.00118 -0.00118 2.06424 R25 2.81102 -0.00024 0.00000 0.00070 0.00071 2.81173 R26 2.30630 0.00037 0.00000 0.00026 0.00026 2.30655 R27 2.30667 0.00009 0.00000 -0.00007 -0.00007 2.30661 A1 2.06318 -0.00016 0.00000 -0.00171 -0.00172 2.06146 A2 2.10117 -0.00006 0.00000 0.00022 0.00023 2.10140 A3 2.10615 0.00023 0.00000 0.00157 0.00157 2.10772 A4 2.06254 -0.00012 0.00000 -0.00154 -0.00155 2.06098 A5 2.10062 0.00004 0.00000 0.00079 0.00080 2.10142 A6 2.10737 0.00005 0.00000 0.00057 0.00057 2.10794 A7 2.10050 -0.00004 0.00000 0.00216 0.00216 2.10266 A8 2.09067 0.00020 0.00000 -0.00127 -0.00127 2.08939 A9 2.02040 -0.00012 0.00000 0.00092 0.00092 2.02131 A10 2.10550 -0.00045 0.00000 -0.00249 -0.00248 2.10301 A11 2.08766 0.00070 0.00000 0.00112 0.00111 2.08877 A12 2.02252 -0.00026 0.00000 -0.00030 -0.00030 2.02222 A13 1.92099 0.00003 0.00000 0.00211 0.00212 1.92312 A14 1.87472 -0.00016 0.00000 -0.00228 -0.00228 1.87244 A15 1.98063 0.00020 0.00000 0.00107 0.00106 1.98169 A16 1.85244 0.00015 0.00000 0.00216 0.00217 1.85461 A17 1.92452 -0.00031 0.00000 -0.00217 -0.00218 1.92234 A18 1.90538 0.00008 0.00000 -0.00084 -0.00084 1.90455 A19 1.86835 0.00015 0.00000 -0.00267 -0.00272 1.86564 A20 1.98504 -0.00089 0.00000 -0.00469 -0.00469 1.98035 A21 1.87186 0.00037 0.00000 0.00079 0.00079 1.87265 A22 1.92386 0.00017 0.00000 0.00315 0.00315 1.92701 A23 1.90586 0.00009 0.00000 -0.00037 -0.00037 1.90549 A24 1.91618 0.00050 0.00000 0.00404 0.00403 1.92021 A25 1.85602 -0.00022 0.00000 -0.00299 -0.00297 1.85305 A26 1.86176 -0.00012 0.00000 -0.00470 -0.00475 1.85702 A27 1.88468 -0.00012 0.00000 -0.00127 -0.00128 1.88340 A28 2.19195 0.00025 0.00000 0.00558 0.00559 2.19754 A29 2.10874 -0.00061 0.00000 -0.00578 -0.00578 2.10296 A30 1.86522 0.00034 0.00000 0.00232 0.00231 1.86754 A31 2.19672 0.00008 0.00000 0.00179 0.00177 2.19849 A32 1.86960 -0.00035 0.00000 -0.00269 -0.00268 1.86693 A33 2.10669 0.00013 0.00000 -0.00240 -0.00241 2.10429 A34 1.54448 0.00027 0.00000 -0.01689 -0.01690 1.52758 A35 1.60770 -0.00015 0.00000 0.00703 0.00703 1.61473 A36 1.55363 0.00008 0.00000 0.00790 0.00793 1.56156 A37 1.90422 -0.00032 0.00000 -0.00099 -0.00099 1.90323 A38 2.02422 0.00029 0.00000 0.00189 0.00191 2.02614 A39 2.35474 0.00003 0.00000 -0.00089 -0.00093 2.35382 A40 1.54772 -0.00011 0.00000 0.00182 0.00182 1.54953 A41 1.61588 -0.00001 0.00000 0.00614 0.00613 1.62201 A42 1.52778 0.00049 0.00000 0.00607 0.00612 1.53390 A43 1.90101 0.00045 0.00000 0.00260 0.00258 1.90359 A44 2.02305 0.00033 0.00000 0.00401 0.00397 2.02702 A45 2.35890 -0.00077 0.00000 -0.00627 -0.00634 2.35256 D1 0.00017 0.00026 0.00000 0.00176 0.00176 0.00193 D2 2.97276 0.00009 0.00000 0.00061 0.00061 2.97337 D3 -2.97212 0.00015 0.00000 0.00109 0.00110 -2.97102 D4 0.00048 -0.00002 0.00000 -0.00006 -0.00006 0.00042 D5 -2.94978 0.00002 0.00000 0.00202 0.00202 -2.94776 D6 0.59404 0.00012 0.00000 0.00681 0.00681 0.60085 D7 0.02200 0.00010 0.00000 0.00255 0.00256 0.02455 D8 -2.71736 0.00020 0.00000 0.00734 0.00735 -2.71002 D9 2.96241 -0.00031 0.00000 -0.01228 -0.01229 2.95013 D10 -0.59338 -0.00022 0.00000 -0.00709 -0.00709 -0.60047 D11 -0.00950 -0.00013 0.00000 -0.01114 -0.01115 -0.02064 D12 2.71789 -0.00004 0.00000 -0.00595 -0.00595 2.71194 D13 2.73118 -0.00012 0.00000 0.00525 0.00524 2.73642 D14 -1.54261 -0.00001 0.00000 0.00766 0.00765 -1.53497 D15 0.56509 0.00011 0.00000 0.00568 0.00568 0.57077 D16 -0.80630 -0.00002 0.00000 0.01053 0.01052 -0.79578 D17 1.20309 0.00009 0.00000 0.01293 0.01293 1.21602 D18 -2.97239 0.00021 0.00000 0.01096 0.01097 -2.96143 D19 -0.57129 -0.00011 0.00000 -0.00756 -0.00756 -0.57885 D20 1.53778 -0.00029 0.00000 -0.01040 -0.01040 1.52739 D21 -2.73187 -0.00025 0.00000 -0.01186 -0.01185 -2.74371 D22 2.95403 0.00004 0.00000 -0.00247 -0.00248 2.95156 D23 -1.22008 -0.00013 0.00000 -0.00531 -0.00531 -1.22539 D24 0.79346 -0.00010 0.00000 -0.00678 -0.00676 0.78670 D25 -0.74157 -0.00022 0.00000 0.00620 0.00620 -0.73538 D26 -2.76502 -0.00014 0.00000 0.00664 0.00663 -2.75840 D27 1.45666 -0.00016 0.00000 0.00754 0.00752 1.46418 D28 0.00445 -0.00003 0.00000 0.00121 0.00120 0.00565 D29 -2.08547 0.00001 0.00000 0.00351 0.00351 -2.08196 D30 2.16918 -0.00006 0.00000 0.00504 0.00502 2.17420 D31 -2.15973 0.00002 0.00000 -0.00069 -0.00069 -2.16042 D32 2.03354 0.00006 0.00000 0.00162 0.00161 2.03516 D33 0.00501 -0.00001 0.00000 0.00314 0.00313 0.00813 D34 2.09478 -0.00004 0.00000 -0.00158 -0.00158 2.09320 D35 0.00487 0.00000 0.00000 0.00073 0.00072 0.00559 D36 -2.02367 -0.00007 0.00000 0.00225 0.00224 -2.02144 D37 -1.82739 -0.00011 0.00000 -0.01159 -0.01157 -1.83895 D38 0.07616 -0.00042 0.00000 -0.01319 -0.01323 0.06292 D39 2.43083 -0.00039 0.00000 -0.01372 -0.01366 2.41717 D40 0.74140 -0.00064 0.00000 0.00600 0.00599 0.74739 D41 -1.45856 0.00002 0.00000 0.00687 0.00686 -1.45171 D42 2.76489 -0.00023 0.00000 0.00688 0.00687 2.77176 D43 1.83670 -0.00023 0.00000 -0.01247 -0.01248 1.82422 D44 -0.06365 -0.00067 0.00000 -0.01509 -0.01510 -0.07875 D45 -2.42175 0.00008 0.00000 -0.00884 -0.00887 -2.43062 D46 1.60625 -0.00010 0.00000 0.00869 0.00868 1.61493 D47 0.00551 -0.00004 0.00000 0.00707 0.00705 0.01256 D48 -3.13807 0.00012 0.00000 0.00916 0.00914 -3.12893 D49 -1.61085 -0.00001 0.00000 -0.01459 -0.01458 -1.62543 D50 -0.00030 -0.00006 0.00000 -0.00749 -0.00748 -0.00779 D51 -3.12257 -0.00048 0.00000 -0.02202 -0.02209 3.13852 D52 -0.00537 -0.00009 0.00000 0.00931 0.00933 0.00396 D53 2.64540 -0.00038 0.00000 0.00157 0.00161 2.64700 D54 -2.64245 0.00013 0.00000 0.00705 0.00704 -2.63541 D55 0.00831 -0.00016 0.00000 -0.00069 -0.00068 0.00763 D56 2.05252 -0.00018 0.00000 0.00564 0.00566 2.05818 D57 -2.67495 0.00005 0.00000 -0.00985 -0.00984 -2.68479 D58 0.46917 -0.00015 0.00000 -0.01251 -0.01250 0.45668 D59 -1.56452 -0.00010 0.00000 0.01158 0.01159 -1.55293 D60 -0.00880 0.00012 0.00000 -0.00391 -0.00391 -0.01271 D61 3.13532 -0.00008 0.00000 -0.00657 -0.00656 3.12875 D62 1.55660 0.00004 0.00000 0.00920 0.00920 1.56580 D63 -0.00524 0.00014 0.00000 0.00506 0.00505 -0.00019 D64 3.11170 0.00070 0.00000 0.02380 0.02373 3.13544 D65 -2.04536 -0.00023 0.00000 0.00337 0.00340 -2.04196 D66 2.67598 -0.00013 0.00000 -0.00077 -0.00075 2.67523 D67 -0.49026 0.00043 0.00000 0.01797 0.01793 -0.47232 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.030249 0.001800 NO RMS Displacement 0.008625 0.001200 NO Predicted change in Energy=-7.162548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254471 0.683456 0.324693 2 6 0 1.261749 -0.712685 0.365346 3 6 0 0.073544 -1.383916 0.079518 4 6 0 0.058988 1.325238 0.002981 5 1 0 2.196816 1.246741 0.384283 6 1 0 2.209844 -1.261704 0.457719 7 1 0 0.071659 -2.475012 -0.077352 8 1 0 0.045885 2.404780 -0.219189 9 6 0 -1.229052 -0.784407 0.484131 10 1 0 -2.058673 -1.191703 -0.155224 11 1 0 -1.443303 -1.127710 1.535167 12 6 0 -1.236196 0.737024 0.445373 13 1 0 -1.448024 1.132432 1.478457 14 1 0 -2.075695 1.101465 -0.207622 15 8 0 -2.039818 -0.132447 -2.682997 16 6 0 0.122562 -0.794905 -2.008373 17 1 0 0.996686 -1.430913 -2.165809 18 6 0 0.107406 0.614610 -2.047763 19 1 0 0.966399 1.260155 -2.244310 20 8 0 -1.816894 2.091014 -2.664180 21 8 0 -1.760521 -2.345726 -2.570651 22 6 0 -1.230984 -1.256306 -2.420228 23 6 0 -1.258709 1.022423 -2.473534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.393475 1.394303 0.000000 4 C 1.394476 2.393966 2.710273 0.000000 5 H 1.099479 2.171188 3.394336 2.172985 0.000000 6 H 2.171194 1.099472 2.172959 3.394884 2.509553 7 H 3.396558 2.172117 1.102317 3.801120 4.310550 8 H 2.172428 3.396851 3.800553 1.102244 2.516295 9 C 2.889278 2.494663 1.489926 2.518164 3.983980 10 H 3.837117 3.394946 2.153694 3.293100 4.934193 11 H 3.467499 2.976245 2.117872 3.259052 4.495888 12 C 2.494164 2.889255 2.519456 1.489700 3.471183 13 H 2.972579 3.462130 3.256410 2.117850 3.807249 14 H 3.398249 3.841610 3.298302 2.156687 4.315763 15 O 4.534780 4.530940 3.696479 3.707331 5.409198 16 C 2.984957 2.634208 2.169937 2.923113 3.767711 17 H 3.277135 2.644400 2.428146 3.630329 3.887558 18 C 2.636105 2.986188 2.919003 2.170918 3.268037 19 H 2.648650 3.284758 3.631594 2.424448 2.902345 20 O 4.510861 5.149447 4.814226 3.349491 5.110361 21 O 5.162280 4.518962 3.363371 4.838405 6.107205 22 C 4.180282 3.777389 2.822553 3.768333 5.087272 23 C 3.776380 4.174032 3.752790 2.821550 4.489775 6 7 8 9 10 6 H 0.000000 7 H 2.515999 0.000000 8 H 4.310920 4.881921 0.000000 9 C 3.471962 2.205733 3.505857 0.000000 10 H 4.312869 2.488224 4.167487 1.123805 0.000000 11 H 3.811080 2.590473 4.215914 1.126249 1.800055 12 C 3.983750 3.507265 2.206079 1.521942 2.181095 13 H 4.489298 4.212319 2.594733 2.170461 2.905754 14 H 4.938936 4.173642 2.489953 2.179871 2.293830 15 O 5.403605 4.090884 4.105852 3.333631 2.740806 16 C 3.264393 2.560116 3.666748 2.835410 2.889532 17 H 2.895390 2.511467 4.405212 3.520521 3.665364 18 C 3.770708 3.664637 2.559722 3.186512 3.396524 19 H 3.899601 4.409959 2.501725 4.055198 4.418932 20 O 6.099311 5.577356 3.089721 4.304122 4.138786 21 O 5.109787 3.096794 5.599980 3.471581 2.693502 22 C 4.485745 2.944689 4.458533 2.942447 2.412361 23 C 5.083339 4.443379 2.948719 3.466020 3.304067 11 12 13 14 15 11 H 0.000000 12 C 2.169741 0.000000 13 H 2.260858 1.126268 0.000000 14 H 2.899388 1.124268 1.799387 0.000000 15 O 4.374847 3.344919 4.389514 2.766099 0.000000 16 C 3.888363 3.195919 4.282447 3.416322 2.360053 17 H 4.443276 4.062510 5.082127 4.436999 3.342731 18 C 4.275251 2.834781 3.888668 2.896391 2.360548 19 H 5.078682 3.515607 4.439004 3.664372 3.342024 20 O 5.304175 3.440904 4.268066 2.660989 2.234687 21 O 4.294407 4.344498 5.347009 4.191224 2.233659 22 C 3.963176 3.490711 4.577436 3.341892 1.409368 23 C 4.552673 2.932913 3.958052 2.409994 1.409869 16 17 18 19 20 16 C 0.000000 17 H 1.092422 0.000000 18 C 1.410146 2.233588 0.000000 19 H 2.234054 2.692383 1.092350 0.000000 20 O 3.538375 4.535259 2.502533 2.934849 0.000000 21 O 2.503438 2.933082 3.539230 4.532656 4.438084 22 C 1.488154 2.248940 2.330310 3.345447 3.406956 23 C 2.329584 3.346693 1.487905 2.249481 1.220575 21 22 23 21 O 0.000000 22 C 1.220603 0.000000 23 C 3.406710 2.279521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313202 0.668588 -0.667135 2 6 0 2.297819 -0.727975 -0.650062 3 6 0 1.350596 -1.364261 0.151181 4 6 0 1.382105 1.345647 0.119765 5 1 0 2.929640 1.209312 -1.399580 6 1 0 2.902296 -1.299901 -1.368634 7 1 0 1.180696 -2.449681 0.061175 8 1 0 1.234473 2.431584 0.001918 9 6 0 0.946729 -0.749632 1.446943 10 1 0 -0.070146 -1.118952 1.751091 11 1 0 1.664639 -1.120626 2.231421 12 6 0 0.968458 0.772070 1.430914 13 1 0 1.701042 1.139763 2.203315 14 1 0 -0.036125 1.174572 1.735517 15 8 0 -2.075926 0.017438 0.268701 16 6 0 -0.297525 -0.712057 -1.100598 17 1 0 0.057502 -1.361578 -1.904006 18 6 0 -0.285180 0.698001 -1.110520 19 1 0 0.077603 1.330657 -1.923762 20 8 0 -1.847388 2.233926 0.099071 21 8 0 -1.905999 -2.203766 0.105560 22 6 0 -1.435293 -1.131195 -0.237806 23 6 0 -1.408763 1.148159 -0.245199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195165 0.8839884 0.6774401 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 470.7710272266 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) = -0.504017306144E-01 A.U. after 14 cycles Convg = 0.3919D-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 6 -0.000062974 0.000108385 -0.000046962 2 6 0.000068914 0.000104929 -0.000110296 3 6 0.000002680 -0.000227186 0.000115219 4 6 0.000066553 0.000041706 -0.000002445 5 1 -0.000001410 -0.000000952 0.000012765 6 1 -0.000001694 -0.000003856 0.000046484 7 1 0.000017677 0.000018859 -0.000070535 8 1 -0.000004102 0.000010770 0.000026065 9 6 0.000205550 -0.000230002 0.000249275 10 1 -0.000177687 0.000138425 -0.000059514 11 1 -0.000014867 -0.000007145 -0.000006056 12 6 -0.000178817 -0.000067658 0.000076392 13 1 0.000069949 -0.000048131 0.000029705 14 1 0.000256160 0.000010639 -0.000004867 15 8 -0.000042010 0.000438298 0.000037025 16 6 -0.000023841 0.000104704 -0.000065126 17 1 -0.000005486 -0.000148945 0.000053148 18 6 -0.000196958 -0.000262384 0.000257264 19 1 0.000003103 0.000125909 -0.000001353 20 8 -0.000080184 -0.000060989 -0.000464556 21 8 0.000108147 0.000040642 -0.000081218 22 6 0.000057645 -0.000231255 0.000065581 23 6 -0.000066347 0.000145236 -0.000055993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464556 RMS 0.000132709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000373904 RMS 0.000095259 Search for a saddle point. Step number 21 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 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07591 0.00638 0.00916 0.01235 0.01402 Eigenvalues --- 0.01759 0.02028 0.02101 0.02261 0.02615 Eigenvalues --- 0.02924 0.03063 0.03363 0.03720 0.04169 Eigenvalues --- 0.04345 0.04886 0.05033 0.05938 0.06382 Eigenvalues --- 0.06418 0.07579 0.08582 0.10082 0.10366 Eigenvalues --- 0.10395 0.11292 0.11477 0.12112 0.12975 Eigenvalues --- 0.13862 0.14441 0.14701 0.17297 0.18863 Eigenvalues --- 0.20375 0.22813 0.23257 0.25726 0.25925 Eigenvalues --- 0.27555 0.30120 0.32694 0.34109 0.35198 Eigenvalues --- 0.35814 0.36009 0.36727 0.37014 0.38084 Eigenvalues --- 0.39905 0.41310 0.42498 0.44077 0.44768 Eigenvalues --- 0.50301 0.52295 0.56692 0.69860 0.72671 Eigenvalues --- 0.84591 1.21328 1.22946 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D58 D57 1 0.24628 -0.24096 -0.23317 -0.20737 -0.20524 D6 D53 D19 R7 D13 1 -0.20403 0.20060 0.19236 0.18879 -0.18595 RFO step: Lambda0=5.771264484D-08 Lambda=-8.08898206D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183187 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00007 0.00000 0.00006 0.00006 2.63954 R2 2.63518 -0.00009 0.00000 -0.00020 -0.00020 2.63498 R3 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R4 5.00522 -0.00002 0.00000 0.00604 0.00604 5.01126 R5 2.63485 0.00015 0.00000 0.00043 0.00043 2.63528 R6 2.07770 0.00000 0.00000 0.00005 0.00005 2.07775 R7 4.99719 -0.00002 0.00000 0.00224 0.00224 4.99943 R8 2.08308 -0.00001 0.00000 -0.00014 -0.00014 2.08293 R9 2.81555 0.00012 0.00000 0.00038 0.00038 2.81593 R10 2.08294 0.00001 0.00000 -0.00002 -0.00002 2.08292 R11 2.81513 0.00000 0.00000 0.00005 0.00005 2.81518 R12 2.12368 0.00020 0.00000 0.00055 0.00055 2.12424 R13 2.12830 0.00000 0.00000 -0.00010 -0.00010 2.12821 R14 2.87605 0.00009 0.00000 0.00054 0.00054 2.87659 R15 4.55870 0.00003 0.00000 -0.00116 -0.00116 4.55754 R16 2.12834 0.00000 0.00000 -0.00004 -0.00004 2.12830 R17 2.12456 0.00010 0.00000 -0.00092 -0.00092 2.12364 R18 4.55423 0.00016 0.00000 -0.00173 -0.00173 4.55249 R19 2.66332 0.00027 0.00000 0.00015 0.00015 2.66347 R20 2.66427 -0.00023 0.00000 -0.00055 -0.00055 2.66372 R21 2.06438 0.00008 0.00000 0.00027 0.00027 2.06465 R22 2.66479 0.00005 0.00000 0.00008 0.00008 2.66487 R23 2.81220 -0.00012 0.00000 -0.00041 -0.00040 2.81180 R24 2.06424 0.00008 0.00000 0.00046 0.00046 2.06470 R25 2.81173 0.00002 0.00000 0.00044 0.00044 2.81217 R26 2.30655 0.00006 0.00000 -0.00017 -0.00017 2.30638 R27 2.30661 -0.00007 0.00000 -0.00010 -0.00010 2.30650 A1 2.06146 0.00002 0.00000 -0.00012 -0.00012 2.06134 A2 2.10140 -0.00001 0.00000 -0.00002 -0.00002 2.10138 A3 2.10772 -0.00001 0.00000 0.00017 0.00017 2.10789 A4 2.06098 0.00005 0.00000 0.00060 0.00060 2.06159 A5 2.10142 -0.00003 0.00000 -0.00019 -0.00019 2.10122 A6 2.10794 -0.00002 0.00000 -0.00020 -0.00020 2.10774 A7 2.10266 0.00004 0.00000 0.00039 0.00039 2.10305 A8 2.08939 -0.00008 0.00000 -0.00069 -0.00069 2.08870 A9 2.02131 0.00006 0.00000 0.00080 0.00080 2.02211 A10 2.10301 0.00001 0.00000 0.00009 0.00009 2.10310 A11 2.08877 -0.00003 0.00000 -0.00066 -0.00066 2.08811 A12 2.02222 0.00001 0.00000 0.00015 0.00015 2.02237 A13 1.92312 0.00014 0.00000 0.00090 0.00090 1.92401 A14 1.87244 0.00001 0.00000 0.00012 0.00012 1.87256 A15 1.98169 -0.00005 0.00000 -0.00023 -0.00023 1.98146 A16 1.85461 0.00000 0.00000 0.00023 0.00023 1.85484 A17 1.92234 -0.00013 0.00000 -0.00086 -0.00086 1.92148 A18 1.90455 0.00004 0.00000 -0.00011 -0.00011 1.90444 A19 1.86564 0.00004 0.00000 0.00004 0.00004 1.86567 A20 1.98035 0.00009 0.00000 0.00045 0.00045 1.98080 A21 1.87265 -0.00006 0.00000 -0.00015 -0.00015 1.87250 A22 1.92701 -0.00009 0.00000 -0.00185 -0.00185 1.92516 A23 1.90549 -0.00005 0.00000 -0.00066 -0.00066 1.90483 A24 1.92021 0.00003 0.00000 0.00106 0.00106 1.92126 A25 1.85305 0.00007 0.00000 0.00118 0.00118 1.85423 A26 1.85702 0.00021 0.00000 0.00255 0.00255 1.85957 A27 1.88340 0.00005 0.00000 0.00023 0.00022 1.88362 A28 2.19754 0.00010 0.00000 0.00046 0.00046 2.19800 A29 2.10296 -0.00005 0.00000 -0.00049 -0.00049 2.10247 A30 1.86754 -0.00006 0.00000 0.00000 0.00000 1.86754 A31 2.19849 0.00001 0.00000 -0.00089 -0.00089 2.19760 A32 1.86693 0.00009 0.00000 -0.00002 -0.00002 1.86691 A33 2.10429 -0.00014 0.00000 -0.00042 -0.00042 2.10386 A34 1.52758 0.00018 0.00000 -0.00250 -0.00250 1.52508 A35 1.61473 -0.00020 0.00000 0.00017 0.00017 1.61489 A36 1.56156 0.00007 0.00000 0.00219 0.00219 1.56375 A37 1.90323 -0.00003 0.00000 -0.00003 -0.00004 1.90320 A38 2.02614 0.00004 0.00000 0.00014 0.00014 2.02627 A39 2.35382 -0.00001 0.00000 -0.00010 -0.00010 2.35371 A40 1.54953 0.00003 0.00000 0.00042 0.00042 1.54995 A41 1.62201 -0.00037 0.00000 -0.00247 -0.00247 1.61955 A42 1.53390 0.00037 0.00000 0.00211 0.00211 1.53601 A43 1.90359 -0.00004 0.00000 -0.00020 -0.00020 1.90338 A44 2.02702 -0.00015 0.00000 -0.00183 -0.00183 2.02519 A45 2.35256 0.00020 0.00000 0.00204 0.00204 2.35460 D1 0.00193 -0.00001 0.00000 -0.00053 -0.00053 0.00141 D2 2.97337 0.00001 0.00000 0.00081 0.00081 2.97418 D3 -2.97102 -0.00002 0.00000 -0.00072 -0.00072 -2.97173 D4 0.00042 0.00000 0.00000 0.00061 0.00061 0.00103 D5 -2.94776 -0.00003 0.00000 -0.00011 -0.00011 -2.94787 D6 0.60085 0.00000 0.00000 0.00101 0.00101 0.60187 D7 0.02455 -0.00002 0.00000 0.00006 0.00006 0.02462 D8 -2.71002 0.00001 0.00000 0.00118 0.00118 -2.70883 D9 2.95013 -0.00005 0.00000 -0.00160 -0.00160 2.94853 D10 -0.60047 0.00001 0.00000 -0.00003 -0.00003 -0.60050 D11 -0.02064 -0.00007 0.00000 -0.00294 -0.00294 -0.02359 D12 2.71194 -0.00001 0.00000 -0.00137 -0.00137 2.71057 D13 2.73642 -0.00013 0.00000 -0.00070 -0.00070 2.73573 D14 -1.53497 -0.00005 0.00000 0.00011 0.00011 -1.53486 D15 0.57077 -0.00002 0.00000 -0.00009 -0.00009 0.57068 D16 -0.79578 -0.00007 0.00000 0.00073 0.00073 -0.79505 D17 1.21602 0.00001 0.00000 0.00154 0.00154 1.21755 D18 -2.96143 0.00004 0.00000 0.00134 0.00134 -2.96009 D19 -0.57885 0.00000 0.00000 -0.00098 -0.00098 -0.57983 D20 1.52739 -0.00004 0.00000 -0.00163 -0.00163 1.52576 D21 -2.74371 -0.00003 0.00000 -0.00127 -0.00127 -2.74498 D22 2.95156 0.00003 0.00000 0.00010 0.00010 2.95166 D23 -1.22539 -0.00001 0.00000 -0.00055 -0.00055 -1.22594 D24 0.78670 -0.00001 0.00000 -0.00020 -0.00019 0.78650 D25 -0.73538 0.00004 0.00000 0.00170 0.00170 -0.73368 D26 -2.75840 -0.00005 0.00000 0.00098 0.00098 -2.75742 D27 1.46418 -0.00002 0.00000 0.00144 0.00143 1.46562 D28 0.00565 -0.00002 0.00000 0.00034 0.00034 0.00599 D29 -2.08196 0.00002 0.00000 0.00071 0.00071 -2.08125 D30 2.17420 -0.00005 0.00000 -0.00094 -0.00094 2.17326 D31 -2.16042 -0.00006 0.00000 0.00000 0.00000 -2.16042 D32 2.03516 -0.00002 0.00000 0.00036 0.00036 2.03552 D33 0.00813 -0.00009 0.00000 -0.00129 -0.00129 0.00685 D34 2.09320 -0.00001 0.00000 0.00027 0.00027 2.09347 D35 0.00559 0.00003 0.00000 0.00063 0.00063 0.00622 D36 -2.02144 -0.00004 0.00000 -0.00101 -0.00101 -2.02245 D37 -1.83895 -0.00004 0.00000 -0.00281 -0.00281 -1.84177 D38 0.06292 -0.00006 0.00000 -0.00293 -0.00293 0.05999 D39 2.41717 -0.00007 0.00000 -0.00291 -0.00291 2.41426 D40 0.74739 0.00009 0.00000 0.00276 0.00276 0.75015 D41 -1.45171 0.00001 0.00000 0.00275 0.00275 -1.44896 D42 2.77176 0.00002 0.00000 0.00231 0.00231 2.77407 D43 1.82422 0.00001 0.00000 -0.00373 -0.00373 1.82049 D44 -0.07875 0.00005 0.00000 -0.00356 -0.00356 -0.08230 D45 -2.43062 -0.00015 0.00000 -0.00568 -0.00568 -2.43630 D46 1.61493 -0.00007 0.00000 0.00207 0.00207 1.61701 D47 0.01256 0.00008 0.00000 0.00275 0.00275 0.01531 D48 -3.12893 0.00009 0.00000 0.00328 0.00328 -3.12565 D49 -1.62543 0.00026 0.00000 -0.00108 -0.00108 -1.62650 D50 -0.00779 -0.00012 0.00000 -0.00354 -0.00354 -0.01133 D51 3.13852 -0.00017 0.00000 -0.00372 -0.00372 3.13480 D52 0.00396 0.00001 0.00000 0.00128 0.00128 0.00524 D53 2.64700 -0.00010 0.00000 -0.00148 -0.00148 2.64552 D54 -2.63541 0.00005 0.00000 0.00151 0.00151 -2.63390 D55 0.00763 -0.00006 0.00000 -0.00126 -0.00126 0.00637 D56 2.05818 -0.00015 0.00000 0.00161 0.00161 2.05979 D57 -2.68479 -0.00002 0.00000 -0.00098 -0.00098 -2.68577 D58 0.45668 -0.00004 0.00000 -0.00164 -0.00164 0.45503 D59 -1.55293 -0.00013 0.00000 0.00172 0.00172 -1.55121 D60 -0.01271 -0.00001 0.00000 -0.00087 -0.00087 -0.01358 D61 3.12875 -0.00002 0.00000 -0.00153 -0.00153 3.12722 D62 1.56580 0.00002 0.00000 0.00259 0.00258 1.56838 D63 -0.00019 0.00012 0.00000 0.00300 0.00300 0.00281 D64 3.13544 0.00018 0.00000 0.00322 0.00321 3.13865 D65 -2.04196 -0.00005 0.00000 -0.00017 -0.00018 -2.04214 D66 2.67523 0.00006 0.00000 0.00024 0.00024 2.67547 D67 -0.47232 0.00011 0.00000 0.00046 0.00045 -0.47187 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008433 0.001800 NO RMS Displacement 0.001832 0.001200 NO Predicted change in Energy=-4.015313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255178 0.683162 0.326343 2 6 0 1.261737 -0.713037 0.366284 3 6 0 0.073596 -1.384379 0.079347 4 6 0 0.060416 1.325487 0.003499 5 1 0 2.197711 1.245945 0.387566 6 1 0 2.209522 -1.262365 0.460307 7 1 0 0.071731 -2.475117 -0.079466 8 1 0 0.047864 2.405148 -0.218070 9 6 0 -1.229009 -0.784269 0.483775 10 1 0 -2.059395 -1.189909 -0.156155 11 1 0 -1.443846 -1.127659 1.534608 12 6 0 -1.235000 0.737467 0.445561 13 1 0 -1.446239 1.131959 1.479092 14 1 0 -2.072686 1.103719 -0.207910 15 8 0 -2.041151 -0.133489 -2.681236 16 6 0 0.122166 -0.794287 -2.008496 17 1 0 0.996648 -1.429913 -2.166489 18 6 0 0.105665 0.615268 -2.047422 19 1 0 0.964490 1.261010 -2.245403 20 8 0 -1.820922 2.088679 -2.668643 21 8 0 -1.758860 -2.346665 -2.572010 22 6 0 -1.230843 -1.256771 -2.420126 23 6 0 -1.260632 1.021921 -2.474521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.394132 1.394530 0.000000 4 C 1.394370 2.393818 2.710959 0.000000 5 H 1.099473 2.171200 3.394918 2.172986 0.000000 6 H 2.171127 1.099498 2.173062 3.394747 2.509392 7 H 3.397051 2.172496 1.102241 3.801527 4.310941 8 H 2.172379 3.396768 3.801268 1.102234 2.516424 9 C 2.889519 2.494533 1.490125 2.518799 3.984148 10 H 3.837654 3.395625 2.154745 3.293372 4.934771 11 H 3.467522 2.976084 2.118094 3.259604 4.495624 12 C 2.493621 2.888588 2.519676 1.489727 3.470651 13 H 2.971179 3.460562 3.255940 2.117743 3.805627 14 H 3.396612 3.840401 3.298435 2.154993 4.314060 15 O 4.536324 4.531261 3.695632 3.708503 5.411870 16 C 2.986309 2.635299 2.170174 2.923248 3.769820 17 H 3.278130 2.645585 2.428555 3.630098 3.889211 18 C 2.638323 2.987787 2.919377 2.170884 3.271632 19 H 2.651846 3.287267 3.632663 2.424680 2.907505 20 O 4.517500 5.153948 4.816926 3.355926 5.118596 21 O 5.163790 4.519548 3.363567 4.840218 6.109042 22 C 4.181714 3.777921 2.822270 3.769531 5.089372 23 C 3.780066 4.176434 3.754023 2.824519 4.494649 6 7 8 9 10 6 H 0.000000 7 H 2.516401 0.000000 8 H 4.310871 4.882292 0.000000 9 C 3.471688 2.206385 3.506476 0.000000 10 H 4.313806 2.489847 4.167590 1.124098 0.000000 11 H 3.810428 2.591882 4.216373 1.126198 1.800405 12 C 3.982998 3.507691 2.206197 1.522228 2.180933 13 H 4.487237 4.212403 2.594941 2.170201 2.905351 14 H 4.937830 4.174098 2.488082 2.180532 2.294250 15 O 5.404801 4.088607 4.108022 3.331724 2.737223 16 C 3.266671 2.559080 3.667087 2.834993 2.889098 17 H 2.898136 2.510695 4.405022 3.520555 3.665848 18 C 3.773648 3.663944 2.559988 3.185438 3.394560 19 H 3.903638 4.409870 2.501866 4.054999 4.417674 20 O 6.104449 5.578011 3.098035 4.306034 4.137463 21 O 5.110646 3.095212 5.602233 3.472700 2.695322 22 C 4.486985 2.942747 4.460246 2.942092 2.411749 23 C 5.086565 4.443058 2.952465 3.466243 3.302277 11 12 13 14 15 11 H 0.000000 12 C 2.169870 0.000000 13 H 2.260301 1.126247 0.000000 14 H 2.900148 1.123781 1.799781 0.000000 15 O 4.372469 3.344443 4.389033 2.765686 0.000000 16 C 3.888073 3.195397 4.281774 3.414954 2.359910 17 H 4.443590 4.062092 5.081451 4.435779 3.342739 18 C 4.274309 2.833245 3.887374 2.892681 2.360334 19 H 5.078810 3.514704 4.438484 3.660677 3.341924 20 O 5.306066 3.444901 4.273103 2.662468 2.233090 21 O 4.295291 4.346497 5.348830 4.194354 2.233779 22 C 3.962571 3.491299 4.577809 3.342830 1.409447 23 C 4.552734 2.934016 3.959497 2.409076 1.409579 16 17 18 19 20 16 C 0.000000 17 H 1.092567 0.000000 18 C 1.410189 2.234008 0.000000 19 H 2.233804 2.692272 1.092593 0.000000 20 O 3.538768 4.535565 2.503716 2.936442 0.000000 21 O 2.503135 2.932184 3.539024 4.531956 4.436830 22 C 1.487940 2.248561 2.330170 3.345032 3.406169 23 C 2.329790 3.346893 1.488136 2.249629 1.220483 21 22 23 21 O 0.000000 22 C 1.220549 0.000000 23 C 3.406627 2.279536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315093 0.669074 -0.667019 2 6 0 2.299273 -0.727504 -0.648948 3 6 0 1.351346 -1.363778 0.151866 4 6 0 1.383151 1.346785 0.118130 5 1 0 2.932817 1.209059 -1.398918 6 1 0 2.905214 -1.299964 -1.365901 7 1 0 1.180339 -2.448903 0.061339 8 1 0 1.235907 2.432681 -0.000478 9 6 0 0.946948 -0.747939 1.447118 10 1 0 -0.070663 -1.115799 1.751655 11 1 0 1.664409 -1.118246 2.232257 12 6 0 0.969188 0.774025 1.429567 13 1 0 1.702206 1.141530 2.201615 14 1 0 -0.034859 1.178088 1.732065 15 8 0 -2.075001 0.016000 0.270425 16 6 0 -0.297075 -0.711891 -1.100095 17 1 0 0.058074 -1.361354 -1.903693 18 6 0 -0.285700 0.698220 -1.109486 19 1 0 0.075665 1.330785 -1.923756 20 8 0 -1.854013 2.231436 0.098090 21 8 0 -1.904957 -2.205098 0.104369 22 6 0 -1.434319 -1.132079 -0.237493 23 6 0 -1.410794 1.147323 -0.245182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200366 0.8832336 0.6769377 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 470.7336483185 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) = -0.504059908545E-01 A.U. after 12 cycles Convg = 0.4918D-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 6 0.000041525 -0.000120544 -0.000144022 2 6 -0.000030156 0.000009788 -0.000092580 3 6 -0.000022026 0.000168197 0.000001456 4 6 -0.000038728 -0.000008185 -0.000049705 5 1 0.000006968 -0.000007562 -0.000002145 6 1 -0.000008370 -0.000002566 -0.000004286 7 1 0.000002211 0.000003190 0.000018655 8 1 -0.000005660 -0.000000506 0.000012051 9 6 0.000173029 -0.000102269 0.000056799 10 1 0.000024016 0.000127351 0.000052723 11 1 -0.000015324 -0.000021685 -0.000016660 12 6 0.000062604 -0.000181656 0.000202425 13 1 0.000007828 -0.000010422 0.000011877 14 1 -0.000096223 -0.000022381 -0.000057197 15 8 -0.000105529 -0.000057690 -0.000109570 16 6 0.000107176 0.000080005 0.000073047 17 1 -0.000044620 -0.000043579 0.000094371 18 6 0.000014545 0.000011196 0.000125717 19 1 -0.000121852 0.000076400 0.000083268 20 8 0.000091104 0.000321290 -0.000390659 21 8 0.000024201 -0.000061644 -0.000065986 22 6 -0.000071278 -0.000150887 0.000039686 23 6 0.000004559 -0.000005842 0.000160735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390659 RMS 0.000098540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301134 RMS 0.000077825 Search for a saddle point. Step number 22 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 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07661 0.00555 0.00983 0.01234 0.01396 Eigenvalues --- 0.01747 0.01996 0.02103 0.02264 0.02708 Eigenvalues --- 0.02913 0.03053 0.03608 0.03711 0.04155 Eigenvalues --- 0.04332 0.04879 0.04910 0.05947 0.06375 Eigenvalues --- 0.06419 0.07593 0.08519 0.10057 0.10354 Eigenvalues --- 0.10388 0.11188 0.11409 0.11527 0.12752 Eigenvalues --- 0.13855 0.14360 0.14696 0.17250 0.18657 Eigenvalues --- 0.20377 0.22836 0.23137 0.25609 0.25911 Eigenvalues --- 0.27683 0.30127 0.32696 0.34093 0.35190 Eigenvalues --- 0.35822 0.35975 0.36727 0.36944 0.37998 Eigenvalues --- 0.39793 0.41265 0.42469 0.44075 0.44765 Eigenvalues --- 0.50205 0.52295 0.56526 0.69837 0.72658 Eigenvalues --- 0.84587 1.21283 1.22945 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 D53 1 0.24576 -0.23958 -0.23746 -0.20579 0.20409 D57 D58 D19 D54 R7 1 -0.20022 -0.19931 0.19486 -0.18886 0.18273 RFO step: Lambda0=1.426877801D-07 Lambda=-6.38644518D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166438 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63954 -0.00013 0.00000 0.00014 0.00014 2.63968 R2 2.63498 0.00006 0.00000 -0.00011 -0.00011 2.63486 R3 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R4 5.01126 -0.00007 0.00000 0.00517 0.00517 5.01643 R5 2.63528 -0.00006 0.00000 -0.00042 -0.00042 2.63486 R6 2.07775 -0.00001 0.00000 -0.00004 -0.00004 2.07771 R7 4.99943 -0.00019 0.00000 0.00193 0.00194 5.00137 R8 2.08293 -0.00001 0.00000 0.00001 0.00001 2.08294 R9 2.81593 -0.00008 0.00000 -0.00053 -0.00053 2.81540 R10 2.08292 0.00000 0.00000 -0.00002 -0.00002 2.08290 R11 2.81518 0.00002 0.00000 0.00018 0.00018 2.81536 R12 2.12424 0.00001 0.00000 -0.00062 -0.00062 2.12362 R13 2.12821 -0.00001 0.00000 -0.00007 -0.00007 2.12814 R14 2.87659 -0.00010 0.00000 -0.00043 -0.00043 2.87617 R15 4.55754 0.00004 0.00000 -0.00336 -0.00336 4.55419 R16 2.12830 0.00001 0.00000 -0.00013 -0.00013 2.12817 R17 2.12364 0.00027 0.00000 0.00088 0.00088 2.12452 R18 4.55249 0.00013 0.00000 -0.00606 -0.00606 4.54643 R19 2.66347 0.00014 0.00000 0.00023 0.00023 2.66370 R20 2.66372 0.00017 0.00000 0.00058 0.00058 2.66429 R21 2.06465 0.00002 0.00000 0.00029 0.00029 2.06494 R22 2.66487 0.00011 0.00000 -0.00040 -0.00040 2.66447 R23 2.81180 0.00006 0.00000 0.00039 0.00039 2.81219 R24 2.06470 -0.00005 0.00000 -0.00037 -0.00037 2.06434 R25 2.81217 -0.00005 0.00000 0.00029 0.00029 2.81246 R26 2.30638 0.00030 0.00000 0.00007 0.00007 2.30645 R27 2.30650 0.00005 0.00000 -0.00006 -0.00006 2.30644 A1 2.06134 0.00000 0.00000 0.00021 0.00021 2.06156 A2 2.10138 0.00000 0.00000 -0.00024 -0.00024 2.10114 A3 2.10789 0.00001 0.00000 0.00007 0.00007 2.10796 A4 2.06159 -0.00004 0.00000 -0.00031 -0.00031 2.06128 A5 2.10122 0.00002 0.00000 0.00022 0.00022 2.10144 A6 2.10774 0.00001 0.00000 0.00018 0.00018 2.10792 A7 2.10305 -0.00003 0.00000 0.00012 0.00012 2.10317 A8 2.08870 0.00008 0.00000 0.00023 0.00023 2.08893 A9 2.02211 -0.00005 0.00000 -0.00009 -0.00009 2.02202 A10 2.10310 -0.00001 0.00000 -0.00021 -0.00021 2.10290 A11 2.08811 0.00002 0.00000 0.00024 0.00024 2.08836 A12 2.02237 -0.00001 0.00000 0.00013 0.00013 2.02250 A13 1.92401 0.00006 0.00000 0.00073 0.00072 1.92474 A14 1.87256 -0.00001 0.00000 -0.00009 -0.00009 1.87247 A15 1.98146 -0.00001 0.00000 0.00038 0.00038 1.98184 A16 1.85484 -0.00001 0.00000 0.00066 0.00066 1.85550 A17 1.92148 -0.00007 0.00000 -0.00221 -0.00221 1.91928 A18 1.90444 0.00003 0.00000 0.00063 0.00063 1.90506 A19 1.86567 0.00006 0.00000 0.00144 0.00144 1.86711 A20 1.98080 -0.00004 0.00000 -0.00029 -0.00029 1.98052 A21 1.87250 0.00004 0.00000 0.00070 0.00070 1.87321 A22 1.92516 -0.00006 0.00000 -0.00119 -0.00119 1.92397 A23 1.90483 -0.00002 0.00000 0.00018 0.00018 1.90501 A24 1.92126 0.00007 0.00000 0.00024 0.00024 1.92151 A25 1.85423 0.00000 0.00000 0.00043 0.00043 1.85466 A26 1.85957 0.00006 0.00000 0.00292 0.00292 1.86248 A27 1.88362 0.00000 0.00000 -0.00021 -0.00021 1.88341 A28 2.19800 0.00008 0.00000 0.00118 0.00118 2.19918 A29 2.10247 -0.00012 0.00000 -0.00126 -0.00126 2.10121 A30 1.86754 0.00002 0.00000 0.00051 0.00051 1.86805 A31 2.19760 0.00009 0.00000 0.00142 0.00142 2.19902 A32 1.86691 0.00003 0.00000 -0.00032 -0.00032 1.86660 A33 2.10386 -0.00016 0.00000 -0.00195 -0.00195 2.10191 A34 1.52508 0.00016 0.00000 -0.00220 -0.00220 1.52288 A35 1.61489 -0.00017 0.00000 0.00014 0.00014 1.61503 A36 1.56375 0.00008 0.00000 0.00214 0.00214 1.56589 A37 1.90320 -0.00004 0.00000 -0.00023 -0.00023 1.90297 A38 2.02627 0.00003 0.00000 0.00030 0.00030 2.02657 A39 2.35371 0.00001 0.00000 -0.00007 -0.00007 2.35364 A40 1.54995 -0.00002 0.00000 -0.00008 -0.00008 1.54987 A41 1.61955 -0.00020 0.00000 -0.00098 -0.00098 1.61856 A42 1.53601 0.00028 0.00000 0.00538 0.00539 1.54140 A43 1.90338 -0.00001 0.00000 0.00023 0.00023 1.90361 A44 2.02519 0.00011 0.00000 0.00145 0.00145 2.02663 A45 2.35460 -0.00011 0.00000 -0.00165 -0.00166 2.35294 D1 0.00141 0.00003 0.00000 0.00035 0.00035 0.00175 D2 2.97418 0.00000 0.00000 0.00093 0.00093 2.97511 D3 -2.97173 0.00001 0.00000 0.00006 0.00006 -2.97167 D4 0.00103 -0.00002 0.00000 0.00065 0.00065 0.00168 D5 -2.94787 -0.00003 0.00000 -0.00033 -0.00033 -2.94820 D6 0.60187 -0.00003 0.00000 -0.00083 -0.00083 0.60104 D7 0.02462 -0.00001 0.00000 -0.00008 -0.00008 0.02454 D8 -2.70883 -0.00001 0.00000 -0.00057 -0.00057 -2.70941 D9 2.94853 -0.00003 0.00000 -0.00068 -0.00068 2.94784 D10 -0.60050 -0.00004 0.00000 0.00003 0.00003 -0.60047 D11 -0.02359 0.00000 0.00000 -0.00128 -0.00128 -0.02486 D12 2.71057 -0.00001 0.00000 -0.00056 -0.00056 2.71001 D13 2.73573 -0.00003 0.00000 -0.00190 -0.00190 2.73383 D14 -1.53486 -0.00001 0.00000 -0.00079 -0.00079 -1.53564 D15 0.57068 0.00002 0.00000 0.00017 0.00017 0.57085 D16 -0.79505 -0.00004 0.00000 -0.00117 -0.00117 -0.79622 D17 1.21755 -0.00002 0.00000 -0.00006 -0.00006 1.21749 D18 -2.96009 0.00001 0.00000 0.00089 0.00089 -2.95919 D19 -0.57983 0.00001 0.00000 0.00093 0.00093 -0.57890 D20 1.52576 -0.00001 0.00000 0.00146 0.00146 1.52722 D21 -2.74498 -0.00002 0.00000 0.00174 0.00174 -2.74324 D22 2.95166 0.00001 0.00000 0.00053 0.00053 2.95219 D23 -1.22594 -0.00001 0.00000 0.00106 0.00106 -1.22488 D24 0.78650 -0.00002 0.00000 0.00135 0.00135 0.78785 D25 -0.73368 0.00000 0.00000 0.00242 0.00242 -0.73125 D26 -2.75742 -0.00001 0.00000 0.00180 0.00180 -2.75562 D27 1.46562 -0.00001 0.00000 0.00184 0.00184 1.46746 D28 0.00599 0.00002 0.00000 -0.00047 -0.00047 0.00552 D29 -2.08125 0.00001 0.00000 -0.00130 -0.00130 -2.08256 D30 2.17326 -0.00002 0.00000 -0.00207 -0.00207 2.17120 D31 -2.16042 0.00000 0.00000 0.00000 0.00000 -2.16042 D32 2.03552 -0.00001 0.00000 -0.00083 -0.00083 2.03469 D33 0.00685 -0.00005 0.00000 -0.00159 -0.00159 0.00526 D34 2.09347 0.00002 0.00000 0.00009 0.00009 2.09356 D35 0.00622 0.00001 0.00000 -0.00074 -0.00074 0.00548 D36 -2.02245 -0.00002 0.00000 -0.00150 -0.00150 -2.02395 D37 -1.84177 -0.00003 0.00000 -0.00356 -0.00356 -1.84533 D38 0.05999 -0.00006 0.00000 -0.00387 -0.00387 0.05612 D39 2.41426 -0.00005 0.00000 -0.00381 -0.00381 2.41045 D40 0.75015 -0.00006 0.00000 0.00076 0.00076 0.75092 D41 -1.44896 -0.00002 0.00000 0.00181 0.00181 -1.44714 D42 2.77407 -0.00004 0.00000 0.00123 0.00123 2.77530 D43 1.82049 -0.00002 0.00000 -0.00154 -0.00154 1.81895 D44 -0.08230 -0.00002 0.00000 -0.00177 -0.00177 -0.08407 D45 -2.43630 0.00008 0.00000 -0.00030 -0.00030 -2.43660 D46 1.61701 -0.00011 0.00000 0.00057 0.00057 1.61758 D47 0.01531 0.00001 0.00000 0.00117 0.00117 0.01648 D48 -3.12565 0.00005 0.00000 0.00186 0.00186 -3.12379 D49 -1.62650 0.00017 0.00000 -0.00084 -0.00084 -1.62734 D50 -0.01133 -0.00005 0.00000 -0.00191 -0.00191 -0.01323 D51 3.13480 -0.00014 0.00000 -0.00673 -0.00674 3.12806 D52 0.00524 -0.00001 0.00000 0.00166 0.00167 0.00691 D53 2.64552 -0.00014 0.00000 -0.00072 -0.00072 2.64480 D54 -2.63390 0.00006 0.00000 0.00121 0.00121 -2.63269 D55 0.00637 -0.00007 0.00000 -0.00117 -0.00117 0.00520 D56 2.05979 -0.00007 0.00000 0.00110 0.00110 2.06089 D57 -2.68577 0.00004 0.00000 -0.00119 -0.00119 -2.68695 D58 0.45503 -0.00001 0.00000 -0.00206 -0.00206 0.45297 D59 -1.55121 -0.00007 0.00000 0.00233 0.00233 -1.54889 D60 -0.01358 0.00004 0.00000 0.00004 0.00004 -0.01354 D61 3.12722 -0.00001 0.00000 -0.00084 -0.00084 3.12638 D62 1.56838 -0.00001 0.00000 0.00153 0.00153 1.56991 D63 0.00281 0.00008 0.00000 0.00194 0.00194 0.00475 D64 3.13865 0.00019 0.00000 0.00807 0.00807 -3.13647 D65 -2.04214 -0.00005 0.00000 0.00043 0.00043 -2.04171 D66 2.67547 0.00004 0.00000 0.00084 0.00084 2.67632 D67 -0.47187 0.00015 0.00000 0.00697 0.00697 -0.46490 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010242 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-3.121782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255888 0.682387 0.327101 2 6 0 1.262142 -0.713889 0.366902 3 6 0 0.073886 -1.384464 0.079734 4 6 0 0.061385 1.325249 0.004628 5 1 0 2.198686 1.244739 0.388459 6 1 0 2.209614 -1.263613 0.461537 7 1 0 0.071456 -2.475084 -0.079927 8 1 0 0.049427 2.405010 -0.216430 9 6 0 -1.228386 -0.784120 0.483850 10 1 0 -2.058748 -1.187327 -0.157071 11 1 0 -1.443910 -1.128332 1.534234 12 6 0 -1.234506 0.737395 0.445839 13 1 0 -1.447299 1.131882 1.478977 14 1 0 -2.071049 1.104028 -0.209680 15 8 0 -2.042839 -0.134751 -2.679230 16 6 0 0.121999 -0.793119 -2.008745 17 1 0 0.996354 -1.429032 -2.167358 18 6 0 0.104250 0.616230 -2.046873 19 1 0 0.961053 1.263925 -2.246162 20 8 0 -1.820377 2.088528 -2.674063 21 8 0 -1.757348 -2.347894 -2.571817 22 6 0 -1.230961 -1.257333 -2.419335 23 6 0 -1.262578 1.021494 -2.474136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396857 0.000000 3 C 2.393782 1.394306 0.000000 4 C 1.394310 2.393982 2.710783 0.000000 5 H 1.099487 2.171129 3.394524 2.172985 0.000000 6 H 2.171309 1.099479 2.172950 3.394976 2.509440 7 H 3.396788 2.172371 1.102247 3.801287 4.310634 8 H 2.172189 3.396835 3.801109 1.102222 2.516234 9 C 2.889088 2.494262 1.489844 2.518452 3.983741 10 H 3.836283 3.395144 2.154778 3.291527 4.933385 11 H 3.467677 2.976096 2.117754 3.259704 4.495861 12 C 2.493830 2.888894 2.519565 1.489823 3.470950 13 H 2.972555 3.461886 3.256361 2.118307 3.807252 14 H 3.396237 3.840239 3.298045 2.154563 4.313723 15 O 4.537328 4.531802 3.695158 3.709778 5.413339 16 C 2.986470 2.636267 2.171117 2.923154 3.769892 17 H 3.278379 2.646610 2.429476 3.630118 3.889325 18 C 2.639394 2.989355 2.919958 2.170991 3.273000 19 H 2.654580 3.290973 3.634669 2.424710 2.910899 20 O 4.521905 5.157803 4.820094 3.361399 5.122879 21 O 5.163906 4.519222 3.363382 4.841264 6.109047 22 C 4.182086 3.778096 2.822080 3.770343 5.089848 23 C 3.782142 4.178189 3.754600 2.826555 4.497181 6 7 8 9 10 6 H 0.000000 7 H 2.516459 0.000000 8 H 4.311014 4.882052 0.000000 9 C 3.471348 2.206081 3.506245 0.000000 10 H 4.313631 2.490389 4.165671 1.123769 0.000000 11 H 3.810147 2.591446 4.216562 1.126161 1.800561 12 C 3.983245 3.507418 2.206360 1.522002 2.178860 13 H 4.488496 4.212719 2.595275 2.170084 2.903318 14 H 4.937645 4.173392 2.487774 2.180865 2.291992 15 O 5.405748 4.087025 4.110152 3.330179 2.733031 16 C 3.268302 2.559667 3.666837 2.834899 2.887864 17 H 2.900078 2.511379 4.404846 3.520552 3.665150 18 C 3.776041 3.664174 2.559934 3.184566 3.391568 19 H 3.908834 4.411818 2.500590 4.054763 4.414990 20 O 6.108164 5.579885 3.104237 4.309870 4.138030 21 O 5.110156 3.093577 5.603783 3.473081 2.696063 22 C 4.487429 2.941434 4.461496 2.941500 2.409973 23 C 5.088812 4.442739 2.955116 3.465703 3.298722 11 12 13 14 15 11 H 0.000000 12 C 2.170113 0.000000 13 H 2.260892 1.126177 0.000000 14 H 2.901374 1.124247 1.800390 0.000000 15 O 4.370263 3.343665 4.387449 2.762977 0.000000 16 C 3.888077 3.194928 4.281651 3.412516 2.359984 17 H 4.443770 4.061889 5.081878 4.433718 3.342735 18 C 4.273714 2.832060 3.886492 2.888798 2.360898 19 H 5.079187 3.513486 4.437821 3.656018 3.341738 20 O 5.310337 3.450013 4.278095 2.665569 2.234387 21 O 4.294792 4.347255 5.349197 4.194504 2.234065 22 C 3.961401 3.491157 4.577334 3.341309 1.409568 23 C 4.552106 2.933897 3.958966 2.405867 1.409884 16 17 18 19 20 16 C 0.000000 17 H 1.092721 0.000000 18 C 1.409976 2.234605 0.000000 19 H 2.234236 2.694341 1.092399 0.000000 20 O 3.538271 4.534749 2.503042 2.932477 0.000000 21 O 2.503262 2.931002 3.539371 4.532217 4.438048 22 C 1.488147 2.248090 2.330612 3.345394 3.406917 23 C 2.329477 3.346933 1.488291 2.248395 1.220522 21 22 23 21 O 0.000000 22 C 1.220515 0.000000 23 C 3.406921 2.279705 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315414 0.671018 -0.666934 2 6 0 2.300637 -0.725650 -0.649333 3 6 0 1.353125 -1.362420 0.151187 4 6 0 1.383326 1.347999 0.118565 5 1 0 2.932839 1.211488 -1.398747 6 1 0 2.907399 -1.297609 -1.365962 7 1 0 1.182138 -2.447510 0.060139 8 1 0 1.235803 2.433880 0.000274 9 6 0 0.948137 -0.747323 1.446285 10 1 0 -0.069812 -1.113836 1.750100 11 1 0 1.665190 -1.118097 2.231524 12 6 0 0.969003 0.774445 1.429651 13 1 0 1.700477 1.142338 2.202874 14 1 0 -0.036408 1.177827 1.730253 15 8 0 -2.074410 0.012842 0.273062 16 6 0 -0.296707 -0.710259 -1.100408 17 1 0 0.058444 -1.359279 -1.904572 18 6 0 -0.286764 0.699664 -1.107675 19 1 0 0.071797 1.334980 -1.920783 20 8 0 -1.860254 2.229851 0.095601 21 8 0 -1.901864 -2.207997 0.102327 22 6 0 -1.432701 -1.133689 -0.237388 23 6 0 -1.412744 1.145922 -0.242786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200479 0.8828259 0.6765443 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 470.7028745457 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) = -0.504082564124E-01 A.U. after 12 cycles Convg = 0.9748D-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 6 0.000001984 0.000020362 -0.000156944 2 6 -0.000042728 0.000003308 -0.000111366 3 6 0.000063510 -0.000047040 0.000011381 4 6 0.000016292 -0.000000416 0.000104467 5 1 -0.000002604 0.000001489 -0.000012613 6 1 0.000008447 0.000008466 -0.000042309 7 1 0.000010921 -0.000007629 0.000023639 8 1 -0.000018466 0.000002203 0.000019956 9 6 0.000008221 0.000023855 0.000087544 10 1 -0.000126786 -0.000159515 -0.000009432 11 1 -0.000035146 -0.000005117 0.000001842 12 6 0.000088176 0.000141936 0.000022434 13 1 0.000017709 0.000019502 -0.000005636 14 1 0.000024071 -0.000132976 0.000199833 15 8 0.000057484 0.000256076 -0.000027737 16 6 0.000122871 -0.000106924 -0.000027293 17 1 -0.000074089 0.000096029 0.000173024 18 6 -0.000207181 -0.000243504 -0.000008747 19 1 0.000083437 0.000074629 0.000153461 20 8 -0.000091384 0.000012756 -0.000196325 21 8 -0.000009065 -0.000036331 -0.000051131 22 6 0.000049833 0.000135284 0.000060802 23 6 0.000054490 -0.000056441 -0.000208849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256076 RMS 0.000093578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255082 RMS 0.000059700 Search for a saddle point. Step number 23 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 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07706 0.00650 0.00935 0.01178 0.01398 Eigenvalues --- 0.01692 0.02040 0.02101 0.02260 0.02738 Eigenvalues --- 0.02840 0.02995 0.03501 0.03689 0.04005 Eigenvalues --- 0.04327 0.04612 0.04948 0.05919 0.06356 Eigenvalues --- 0.06422 0.07522 0.08116 0.09096 0.10302 Eigenvalues --- 0.10376 0.10492 0.11315 0.11489 0.12765 Eigenvalues --- 0.13754 0.14308 0.14723 0.17164 0.18397 Eigenvalues --- 0.20383 0.22809 0.22960 0.25424 0.25886 Eigenvalues --- 0.27650 0.30134 0.32694 0.34050 0.35183 Eigenvalues --- 0.35829 0.35916 0.36725 0.36846 0.37800 Eigenvalues --- 0.39698 0.41241 0.42390 0.44078 0.44670 Eigenvalues --- 0.50001 0.52208 0.56227 0.69826 0.72622 Eigenvalues --- 0.84584 1.20879 1.22945 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D53 D57 1 0.24382 -0.24045 -0.23071 0.20571 -0.20567 D58 D6 D19 R7 D54 1 -0.20552 -0.20544 0.19189 0.19078 -0.18725 RFO step: Lambda0=2.919806407D-08 Lambda=-6.50357968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211354 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63968 0.00000 0.00000 -0.00016 -0.00016 2.63952 R2 2.63486 -0.00004 0.00000 -0.00005 -0.00005 2.63481 R3 2.07773 0.00000 0.00000 0.00002 0.00002 2.07775 R4 5.01643 -0.00009 0.00000 -0.00778 -0.00778 5.00865 R5 2.63486 0.00004 0.00000 0.00013 0.00013 2.63499 R6 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R7 5.00137 -0.00016 0.00000 -0.00258 -0.00257 4.99879 R8 2.08294 0.00000 0.00000 0.00001 0.00001 2.08296 R9 2.81540 0.00008 0.00000 0.00008 0.00008 2.81548 R10 2.08290 0.00000 0.00000 0.00001 0.00001 2.08291 R11 2.81536 -0.00004 0.00000 -0.00010 -0.00010 2.81525 R12 2.12362 0.00020 0.00000 0.00029 0.00029 2.12391 R13 2.12814 0.00001 0.00000 -0.00002 -0.00002 2.12812 R14 2.87617 0.00008 0.00000 0.00041 0.00041 2.87658 R15 4.55419 0.00008 0.00000 0.00548 0.00548 4.55967 R16 2.12817 0.00000 0.00000 -0.00003 -0.00003 2.12814 R17 2.12452 0.00001 0.00000 -0.00026 -0.00026 2.12426 R18 4.54643 0.00026 0.00000 0.00459 0.00459 4.55102 R19 2.66370 0.00007 0.00000 -0.00039 -0.00039 2.66331 R20 2.66429 -0.00021 0.00000 -0.00030 -0.00030 2.66400 R21 2.06494 -0.00011 0.00000 -0.00013 -0.00014 2.06481 R22 2.66447 -0.00003 0.00000 0.00011 0.00011 2.66458 R23 2.81219 -0.00007 0.00000 0.00009 0.00009 2.81227 R24 2.06434 0.00010 0.00000 0.00018 0.00018 2.06452 R25 2.81246 0.00000 0.00000 -0.00012 -0.00012 2.81235 R26 2.30645 0.00009 0.00000 -0.00006 -0.00006 2.30639 R27 2.30644 0.00004 0.00000 0.00000 0.00000 2.30644 A1 2.06156 -0.00002 0.00000 0.00018 0.00018 2.06174 A2 2.10114 0.00002 0.00000 -0.00005 -0.00005 2.10108 A3 2.10796 0.00000 0.00000 -0.00010 -0.00010 2.10786 A4 2.06128 0.00003 0.00000 0.00007 0.00007 2.06135 A5 2.10144 -0.00002 0.00000 0.00003 0.00003 2.10147 A6 2.10792 -0.00001 0.00000 -0.00003 -0.00003 2.10789 A7 2.10317 -0.00001 0.00000 0.00000 0.00000 2.10316 A8 2.08893 0.00001 0.00000 0.00001 0.00001 2.08895 A9 2.02202 0.00000 0.00000 -0.00003 -0.00003 2.02200 A10 2.10290 0.00001 0.00000 -0.00028 -0.00028 2.10261 A11 2.08836 0.00003 0.00000 0.00064 0.00063 2.08899 A12 2.02250 -0.00003 0.00000 -0.00019 -0.00019 2.02231 A13 1.92474 0.00005 0.00000 -0.00059 -0.00059 1.92414 A14 1.87247 0.00003 0.00000 -0.00016 -0.00016 1.87230 A15 1.98184 -0.00008 0.00000 -0.00005 -0.00005 1.98179 A16 1.85550 -0.00002 0.00000 0.00046 0.00046 1.85597 A17 1.91928 0.00001 0.00000 0.00056 0.00056 1.91984 A18 1.90506 0.00002 0.00000 -0.00020 -0.00020 1.90486 A19 1.86711 -0.00001 0.00000 -0.00086 -0.00086 1.86625 A20 1.98052 0.00005 0.00000 0.00008 0.00008 1.98060 A21 1.87321 -0.00003 0.00000 0.00049 0.00049 1.87369 A22 1.92397 0.00001 0.00000 -0.00041 -0.00041 1.92356 A23 1.90501 0.00001 0.00000 0.00014 0.00014 1.90515 A24 1.92151 -0.00006 0.00000 0.00032 0.00032 1.92183 A25 1.85466 0.00003 0.00000 -0.00066 -0.00066 1.85401 A26 1.86248 0.00009 0.00000 0.00125 0.00125 1.86373 A27 1.88341 0.00001 0.00000 0.00000 0.00000 1.88341 A28 2.19918 0.00002 0.00000 0.00018 0.00018 2.19936 A29 2.10121 0.00005 0.00000 -0.00045 -0.00045 2.10076 A30 1.86805 -0.00008 0.00000 -0.00028 -0.00028 1.86777 A31 2.19902 -0.00002 0.00000 -0.00037 -0.00037 2.19865 A32 1.86660 0.00006 0.00000 0.00004 0.00004 1.86663 A33 2.10191 -0.00004 0.00000 0.00050 0.00050 2.10241 A34 1.52288 0.00011 0.00000 0.00515 0.00515 1.52803 A35 1.61503 -0.00007 0.00000 -0.00156 -0.00156 1.61347 A36 1.56589 0.00000 0.00000 -0.00226 -0.00226 1.56362 A37 1.90297 0.00002 0.00000 0.00021 0.00021 1.90318 A38 2.02657 0.00000 0.00000 0.00008 0.00008 2.02666 A39 2.35364 -0.00002 0.00000 -0.00029 -0.00030 2.35335 A40 1.54987 0.00004 0.00000 -0.00006 -0.00006 1.54981 A41 1.61856 -0.00020 0.00000 -0.00243 -0.00243 1.61614 A42 1.54140 0.00016 0.00000 0.00265 0.00265 1.54405 A43 1.90361 -0.00002 0.00000 0.00007 0.00007 1.90368 A44 2.02663 -0.00010 0.00000 -0.00055 -0.00055 2.02608 A45 2.35294 0.00012 0.00000 0.00048 0.00048 2.35343 D1 0.00175 0.00001 0.00000 -0.00020 -0.00020 0.00155 D2 2.97511 -0.00001 0.00000 0.00025 0.00025 2.97536 D3 -2.97167 0.00001 0.00000 -0.00041 -0.00041 -2.97208 D4 0.00168 -0.00001 0.00000 0.00004 0.00004 0.00173 D5 -2.94820 -0.00001 0.00000 -0.00087 -0.00087 -2.94907 D6 0.60104 -0.00003 0.00000 -0.00128 -0.00128 0.59976 D7 0.02454 -0.00001 0.00000 -0.00066 -0.00066 0.02388 D8 -2.70941 -0.00002 0.00000 -0.00107 -0.00107 -2.71047 D9 2.94784 -0.00001 0.00000 0.00042 0.00042 2.94826 D10 -0.60047 0.00001 0.00000 0.00037 0.00037 -0.60010 D11 -0.02486 0.00001 0.00000 -0.00004 -0.00004 -0.02490 D12 2.71001 0.00004 0.00000 -0.00009 -0.00009 2.70992 D13 2.73383 -0.00004 0.00000 0.00128 0.00128 2.73511 D14 -1.53564 -0.00003 0.00000 0.00143 0.00143 -1.53421 D15 0.57085 -0.00004 0.00000 0.00104 0.00104 0.57189 D16 -0.79622 -0.00002 0.00000 0.00124 0.00124 -0.79498 D17 1.21749 -0.00001 0.00000 0.00139 0.00139 1.21888 D18 -2.95919 -0.00002 0.00000 0.00099 0.00099 -2.95820 D19 -0.57890 0.00001 0.00000 0.00267 0.00267 -0.57623 D20 1.52722 0.00003 0.00000 0.00323 0.00323 1.53045 D21 -2.74324 0.00005 0.00000 0.00251 0.00251 -2.74073 D22 2.95219 -0.00001 0.00000 0.00231 0.00231 2.95450 D23 -1.22488 0.00001 0.00000 0.00287 0.00287 -1.22200 D24 0.78785 0.00003 0.00000 0.00215 0.00215 0.79001 D25 -0.73125 0.00001 0.00000 -0.00222 -0.00222 -0.73347 D26 -2.75562 -0.00004 0.00000 -0.00198 -0.00198 -2.75760 D27 1.46746 -0.00005 0.00000 -0.00231 -0.00231 1.46515 D28 0.00552 0.00000 0.00000 -0.00242 -0.00242 0.00310 D29 -2.08256 0.00001 0.00000 -0.00318 -0.00318 -2.08574 D30 2.17120 0.00000 0.00000 -0.00265 -0.00265 2.16854 D31 -2.16042 -0.00001 0.00000 -0.00204 -0.00203 -2.16245 D32 2.03469 0.00000 0.00000 -0.00280 -0.00280 2.03189 D33 0.00526 -0.00001 0.00000 -0.00227 -0.00227 0.00299 D34 2.09356 0.00000 0.00000 -0.00280 -0.00280 2.09076 D35 0.00548 0.00000 0.00000 -0.00356 -0.00356 0.00191 D36 -2.02395 0.00000 0.00000 -0.00303 -0.00303 -2.02699 D37 -1.84533 0.00002 0.00000 0.00311 0.00311 -1.84222 D38 0.05612 0.00005 0.00000 0.00353 0.00353 0.05966 D39 2.41045 0.00003 0.00000 0.00305 0.00306 2.41350 D40 0.75092 0.00002 0.00000 -0.00115 -0.00115 0.74976 D41 -1.44714 0.00000 0.00000 -0.00119 -0.00119 -1.44834 D42 2.77530 0.00000 0.00000 -0.00115 -0.00115 2.77415 D43 1.81895 0.00005 0.00000 0.00213 0.00213 1.82107 D44 -0.08407 0.00007 0.00000 0.00204 0.00204 -0.08203 D45 -2.43660 -0.00006 0.00000 0.00147 0.00147 -2.43512 D46 1.61758 -0.00001 0.00000 -0.00202 -0.00202 1.61555 D47 0.01648 0.00003 0.00000 -0.00213 -0.00213 0.01435 D48 -3.12379 0.00005 0.00000 -0.00202 -0.00202 -3.12581 D49 -1.62734 0.00015 0.00000 0.00396 0.00396 -1.62339 D50 -0.01323 -0.00004 0.00000 0.00137 0.00137 -0.01187 D51 3.12806 -0.00005 0.00000 0.00101 0.00101 3.12907 D52 0.00691 -0.00003 0.00000 -0.00300 -0.00300 0.00390 D53 2.64480 -0.00004 0.00000 -0.00250 -0.00250 2.64230 D54 -2.63269 -0.00002 0.00000 -0.00174 -0.00174 -2.63443 D55 0.00520 -0.00003 0.00000 -0.00123 -0.00123 0.00397 D56 2.06089 -0.00008 0.00000 -0.00184 -0.00184 2.05905 D57 -2.68695 0.00002 0.00000 0.00308 0.00308 -2.68387 D58 0.45297 -0.00001 0.00000 0.00294 0.00294 0.45591 D59 -1.54889 -0.00009 0.00000 -0.00280 -0.00280 -1.55169 D60 -0.01354 0.00001 0.00000 0.00212 0.00212 -0.01142 D61 3.12638 -0.00002 0.00000 0.00197 0.00197 3.12836 D62 1.56991 0.00002 0.00000 -0.00094 -0.00094 1.56897 D63 0.00475 0.00005 0.00000 -0.00004 -0.00004 0.00471 D64 -3.13647 0.00006 0.00000 0.00041 0.00041 -3.13605 D65 -2.04171 0.00002 0.00000 -0.00076 -0.00076 -2.04247 D66 2.67632 0.00004 0.00000 0.00014 0.00014 2.67646 D67 -0.46490 0.00005 0.00000 0.00059 0.00059 -0.46430 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.008617 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-3.237196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255645 0.682801 0.326514 2 6 0 1.262751 -0.713405 0.365699 3 6 0 0.074468 -1.384652 0.079881 4 6 0 0.060530 1.325328 0.005760 5 1 0 2.198210 1.245633 0.387201 6 1 0 2.210614 -1.262642 0.459210 7 1 0 0.072454 -2.475269 -0.079842 8 1 0 0.048063 2.405372 -0.213920 9 6 0 -1.227700 -0.785079 0.485631 10 1 0 -2.058462 -1.190133 -0.153876 11 1 0 -1.440870 -1.128382 1.536784 12 6 0 -1.235110 0.736616 0.446379 13 1 0 -1.449862 1.131885 1.478798 14 1 0 -2.071095 1.102285 -0.210158 15 8 0 -2.041895 -0.132959 -2.683625 16 6 0 0.120688 -0.793453 -2.007799 17 1 0 0.994259 -1.430337 -2.166346 18 6 0 0.104271 0.615967 -2.046156 19 1 0 0.962527 1.262624 -2.243084 20 8 0 -1.817813 2.089609 -2.678623 21 8 0 -1.760063 -2.346206 -2.571280 22 6 0 -1.232374 -1.256109 -2.419973 23 6 0 -1.261096 1.022412 -2.476742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396774 0.000000 3 C 2.393818 1.394375 0.000000 4 C 1.394282 2.394018 2.711029 0.000000 5 H 1.099497 2.171031 3.394573 2.172908 0.000000 6 H 2.171249 1.099477 2.172993 3.395007 2.509339 7 H 3.396832 2.172436 1.102253 3.801579 4.310694 8 H 2.171998 3.396792 3.801486 1.102230 2.515845 9 C 2.889116 2.494368 1.489887 2.518657 3.983760 10 H 3.836920 3.395244 2.154500 3.292894 4.934063 11 H 3.466457 2.975435 2.117661 3.258669 4.494484 12 C 2.494218 2.889356 2.519740 1.489768 3.471353 13 H 2.974760 3.464441 3.257838 2.118618 3.809587 14 H 3.395759 3.839644 3.297335 2.154110 4.313276 15 O 4.538741 4.533871 3.699013 3.712087 5.413777 16 C 2.986045 2.635186 2.170267 2.923572 3.769614 17 H 3.278418 2.645247 2.427682 3.630921 3.889848 18 C 2.638122 2.987700 2.919486 2.171513 3.271435 19 H 2.650461 3.286422 3.632201 2.423805 2.906132 20 O 4.522841 5.158940 4.822920 3.364255 5.122501 21 O 5.163970 4.519878 3.364335 4.841060 6.109161 22 C 4.182439 3.778908 2.823762 3.770888 5.089975 23 C 3.782534 4.178796 3.756862 2.828652 4.496532 6 7 8 9 10 6 H 0.000000 7 H 2.516499 0.000000 8 H 4.310923 4.882543 0.000000 9 C 3.471422 2.206105 3.506555 0.000000 10 H 4.313483 2.489549 4.167579 1.123923 0.000000 11 H 3.809531 2.591859 4.215365 1.126153 1.800990 12 C 3.983743 3.507540 2.206191 1.522219 2.179582 13 H 4.491370 4.214067 2.594387 2.170366 2.903065 14 H 4.936999 4.172610 2.487746 2.181188 2.293144 15 O 5.407165 4.091036 4.112237 3.336519 2.741810 16 C 3.267118 2.558876 3.668209 2.834681 2.888439 17 H 2.898480 2.509006 4.406803 3.519438 3.664265 18 C 3.773952 3.663760 2.561683 3.185439 3.394132 19 H 3.903471 4.409500 2.501924 4.054142 4.416693 20 O 6.108339 5.582552 3.107404 4.315619 4.145958 21 O 5.111190 3.095487 5.603924 3.473505 2.696180 22 C 4.488196 2.943661 4.462357 2.943540 2.412876 23 C 5.088620 4.444914 2.957505 3.470417 3.305579 11 12 13 14 15 11 H 0.000000 12 C 2.170146 0.000000 13 H 2.261028 1.126164 0.000000 14 H 2.902562 1.124111 1.799828 0.000000 15 O 4.377665 3.347237 4.390456 2.764909 0.000000 16 C 3.887764 3.194102 4.281344 3.410168 2.360034 17 H 4.442319 4.061047 5.081907 4.431392 3.342005 18 C 4.274070 2.832178 3.886747 2.887838 2.360781 19 H 5.077462 3.512763 4.437242 3.655319 3.341897 20 O 5.316691 3.454819 4.282146 2.670633 2.233842 21 O 4.296647 4.345761 5.347568 4.190911 2.233945 22 C 3.964305 3.490979 4.577143 3.338976 1.409362 23 C 4.557041 2.937174 3.961555 2.408294 1.409727 16 17 18 19 20 16 C 0.000000 17 H 1.092650 0.000000 18 C 1.410037 2.234699 0.000000 19 H 2.234167 2.694240 1.092496 0.000000 20 O 3.538339 4.534335 2.503207 2.933238 0.000000 21 O 2.503154 2.930713 3.539204 4.532534 4.437490 22 C 1.488192 2.247793 2.330456 3.345578 3.406387 23 C 2.329507 3.346483 1.488230 2.248732 1.220491 21 22 23 21 O 0.000000 22 C 1.220517 0.000000 23 C 3.406684 2.279409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313885 0.675492 -0.667140 2 6 0 2.301097 -0.721151 -0.652972 3 6 0 1.356095 -1.361346 0.147904 4 6 0 1.382407 1.349428 0.121646 5 1 0 2.929380 1.218593 -1.398645 6 1 0 2.907510 -1.290509 -1.371961 7 1 0 1.186777 -2.446525 0.054740 8 1 0 1.234100 2.435551 0.006528 9 6 0 0.952481 -0.749864 1.445189 10 1 0 -0.063885 -1.120221 1.750210 11 1 0 1.672617 -1.120121 2.227835 12 6 0 0.969426 0.772199 1.431479 13 1 0 1.699212 1.140646 2.206013 14 1 0 -0.036890 1.172694 1.732407 15 8 0 -2.076722 0.010943 0.271537 16 6 0 -0.295965 -0.709521 -1.099446 17 1 0 0.059122 -1.357617 -1.904287 18 6 0 -0.287439 0.700477 -1.105523 19 1 0 0.072394 1.336557 -1.917601 20 8 0 -1.865052 2.227820 0.096310 21 8 0 -1.899252 -2.209534 0.102723 22 6 0 -1.432063 -1.134434 -0.237215 23 6 0 -1.415278 1.144908 -0.242221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201549 0.8821203 0.6761500 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 470.6535545120 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) = -0.504129841935E-01 A.U. after 11 cycles Convg = 0.8648D-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 6 -0.000001066 0.000058874 -0.000065513 2 6 -0.000067503 -0.000075450 -0.000032169 3 6 0.000057901 0.000012974 -0.000005842 4 6 0.000012764 -0.000033609 0.000102163 5 1 -0.000003155 0.000005262 -0.000010268 6 1 0.000009791 0.000005275 -0.000051683 7 1 0.000012254 -0.000008208 0.000043489 8 1 -0.000022580 -0.000009432 -0.000035441 9 6 0.000024319 0.000117492 0.000008043 10 1 -0.000068412 -0.000054092 0.000054783 11 1 -0.000068879 -0.000012787 -0.000017937 12 6 0.000087124 -0.000014357 0.000020409 13 1 0.000072038 -0.000009832 0.000020606 14 1 -0.000043211 -0.000157468 0.000092343 15 8 -0.000078438 0.000158531 0.000037676 16 6 0.000056437 -0.000039663 -0.000017920 17 1 -0.000004080 0.000077479 0.000135912 18 6 -0.000082119 -0.000171626 -0.000020922 19 1 -0.000006788 0.000059877 0.000079310 20 8 -0.000060387 0.000143833 -0.000168196 21 8 -0.000027358 -0.000067674 -0.000061351 22 6 0.000091194 -0.000039690 0.000063100 23 6 0.000110157 0.000054292 -0.000170592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171626 RMS 0.000071145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181134 RMS 0.000046987 Search for a saddle point. Step number 24 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 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07745 0.00514 0.00953 0.01146 0.01406 Eigenvalues --- 0.01645 0.02023 0.02103 0.02263 0.02737 Eigenvalues --- 0.02770 0.02975 0.03471 0.03683 0.03944 Eigenvalues --- 0.04323 0.04530 0.04985 0.05945 0.06341 Eigenvalues --- 0.06422 0.07369 0.07854 0.08925 0.10271 Eigenvalues --- 0.10380 0.10465 0.11315 0.11488 0.12743 Eigenvalues --- 0.13721 0.14283 0.14754 0.17131 0.18394 Eigenvalues --- 0.20369 0.22800 0.22948 0.25419 0.25890 Eigenvalues --- 0.27709 0.30156 0.32696 0.34044 0.35174 Eigenvalues --- 0.35831 0.35889 0.36723 0.36827 0.37721 Eigenvalues --- 0.39631 0.41237 0.42401 0.44075 0.44675 Eigenvalues --- 0.49955 0.52203 0.56181 0.69819 0.72628 Eigenvalues --- 0.84581 1.20776 1.22943 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 D58 1 0.24259 -0.23660 -0.23178 -0.20710 -0.20196 D53 D57 D19 R7 D54 1 0.20160 -0.20158 0.19608 0.19119 -0.18918 RFO step: Lambda0=3.421597193D-08 Lambda=-6.62479949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311694 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 0.00003 0.00000 0.00007 0.00007 2.63959 R2 2.63481 -0.00005 0.00000 -0.00010 -0.00010 2.63471 R3 2.07775 0.00000 0.00000 0.00001 0.00001 2.07775 R4 5.00865 -0.00001 0.00000 -0.00809 -0.00809 5.00055 R5 2.63499 -0.00002 0.00000 0.00014 0.00014 2.63513 R6 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R7 4.99879 -0.00013 0.00000 -0.00387 -0.00387 4.99492 R8 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R9 2.81548 0.00004 0.00000 0.00000 0.00000 2.81548 R10 2.08291 0.00000 0.00000 0.00003 0.00003 2.08295 R11 2.81525 -0.00005 0.00000 -0.00023 -0.00023 2.81502 R12 2.12391 0.00008 0.00000 0.00001 0.00001 2.12392 R13 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R14 2.87658 -0.00008 0.00000 -0.00054 -0.00054 2.87604 R15 4.55967 0.00008 0.00000 0.00996 0.00995 4.56963 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12426 0.00007 0.00000 -0.00023 -0.00023 2.12404 R18 4.55102 0.00015 0.00000 0.00762 0.00762 4.55864 R19 2.66331 0.00016 0.00000 0.00036 0.00036 2.66367 R20 2.66400 -0.00002 0.00000 0.00033 0.00033 2.66433 R21 2.06481 -0.00004 0.00000 0.00013 0.00013 2.06493 R22 2.66458 0.00000 0.00000 0.00015 0.00015 2.66473 R23 2.81227 -0.00001 0.00000 0.00013 0.00013 2.81240 R24 2.06452 0.00002 0.00000 0.00006 0.00006 2.06458 R25 2.81235 0.00000 0.00000 0.00010 0.00010 2.81245 R26 2.30639 0.00018 0.00000 -0.00002 -0.00002 2.30637 R27 2.30644 0.00008 0.00000 0.00001 0.00001 2.30646 A1 2.06174 -0.00003 0.00000 -0.00002 -0.00002 2.06172 A2 2.10108 0.00002 0.00000 0.00006 0.00006 2.10114 A3 2.10786 0.00000 0.00000 -0.00009 -0.00009 2.10777 A4 2.06135 0.00000 0.00000 -0.00013 -0.00013 2.06122 A5 2.10147 0.00000 0.00000 0.00007 0.00007 2.10154 A6 2.10789 0.00000 0.00000 0.00004 0.00004 2.10792 A7 2.10316 -0.00002 0.00000 -0.00004 -0.00004 2.10313 A8 2.08895 0.00002 0.00000 -0.00024 -0.00024 2.08871 A9 2.02200 0.00000 0.00000 0.00010 0.00010 2.02210 A10 2.10261 0.00000 0.00000 -0.00017 -0.00017 2.10244 A11 2.08899 0.00002 0.00000 0.00049 0.00049 2.08948 A12 2.02231 -0.00002 0.00000 -0.00007 -0.00007 2.02224 A13 1.92414 0.00004 0.00000 0.00019 0.00019 1.92434 A14 1.87230 0.00001 0.00000 -0.00003 -0.00003 1.87228 A15 1.98179 -0.00004 0.00000 -0.00012 -0.00012 1.98167 A16 1.85597 -0.00003 0.00000 -0.00010 -0.00010 1.85587 A17 1.91984 0.00001 0.00000 -0.00015 -0.00015 1.91969 A18 1.90486 0.00001 0.00000 0.00020 0.00020 1.90506 A19 1.86625 0.00000 0.00000 -0.00206 -0.00206 1.86419 A20 1.98060 0.00005 0.00000 0.00026 0.00026 1.98086 A21 1.87369 -0.00002 0.00000 0.00008 0.00008 1.87377 A22 1.92356 -0.00001 0.00000 -0.00016 -0.00016 1.92339 A23 1.90515 -0.00002 0.00000 0.00012 0.00012 1.90527 A24 1.92183 -0.00003 0.00000 -0.00048 -0.00047 1.92135 A25 1.85401 0.00003 0.00000 0.00019 0.00019 1.85420 A26 1.86373 0.00008 0.00000 0.00198 0.00197 1.86571 A27 1.88341 0.00001 0.00000 0.00022 0.00022 1.88362 A28 2.19936 -0.00003 0.00000 -0.00045 -0.00045 2.19891 A29 2.10076 0.00005 0.00000 -0.00007 -0.00007 2.10069 A30 1.86777 -0.00002 0.00000 -0.00009 -0.00009 1.86768 A31 2.19865 0.00000 0.00000 0.00032 0.00031 2.19896 A32 1.86663 0.00008 0.00000 0.00035 0.00035 1.86698 A33 2.10241 -0.00007 0.00000 -0.00070 -0.00070 2.10172 A34 1.52803 0.00006 0.00000 0.00675 0.00675 1.53479 A35 1.61347 -0.00005 0.00000 -0.00210 -0.00210 1.61137 A36 1.56362 0.00002 0.00000 -0.00272 -0.00272 1.56090 A37 1.90318 -0.00003 0.00000 -0.00009 -0.00009 1.90309 A38 2.02666 0.00000 0.00000 0.00007 0.00007 2.02673 A39 2.35335 0.00002 0.00000 0.00002 0.00002 2.35337 A40 1.54981 -0.00004 0.00000 -0.00159 -0.00159 1.54822 A41 1.61614 -0.00016 0.00000 -0.00399 -0.00399 1.61215 A42 1.54405 0.00016 0.00000 0.00633 0.00633 1.55038 A43 1.90368 -0.00004 0.00000 -0.00035 -0.00035 1.90333 A44 2.02608 -0.00001 0.00000 0.00014 0.00014 2.02622 A45 2.35343 0.00005 0.00000 0.00021 0.00021 2.35363 D1 0.00155 0.00003 0.00000 -0.00045 -0.00045 0.00111 D2 2.97536 -0.00001 0.00000 -0.00061 -0.00061 2.97475 D3 -2.97208 0.00002 0.00000 -0.00010 -0.00010 -2.97218 D4 0.00173 -0.00002 0.00000 -0.00027 -0.00027 0.00146 D5 -2.94907 -0.00001 0.00000 -0.00009 -0.00009 -2.94916 D6 0.59976 -0.00003 0.00000 -0.00077 -0.00077 0.59899 D7 0.02388 0.00000 0.00000 -0.00042 -0.00042 0.02346 D8 -2.71047 -0.00002 0.00000 -0.00110 -0.00110 -2.71157 D9 2.94826 -0.00001 0.00000 0.00017 0.00017 2.94843 D10 -0.60010 0.00000 0.00000 -0.00029 -0.00029 -0.60039 D11 -0.02490 0.00003 0.00000 0.00033 0.00033 -0.02457 D12 2.70992 0.00004 0.00000 -0.00013 -0.00013 2.70979 D13 2.73511 -0.00002 0.00000 0.00221 0.00221 2.73732 D14 -1.53421 -0.00002 0.00000 0.00218 0.00218 -1.53203 D15 0.57189 -0.00002 0.00000 0.00234 0.00234 0.57423 D16 -0.79498 -0.00001 0.00000 0.00175 0.00175 -0.79324 D17 1.21888 -0.00002 0.00000 0.00172 0.00172 1.22060 D18 -2.95820 -0.00002 0.00000 0.00188 0.00188 -2.95633 D19 -0.57623 0.00000 0.00000 0.00269 0.00269 -0.57353 D20 1.53045 -0.00001 0.00000 0.00306 0.00306 1.53351 D21 -2.74073 0.00001 0.00000 0.00325 0.00325 -2.73748 D22 2.95450 -0.00003 0.00000 0.00207 0.00207 2.95658 D23 -1.22200 -0.00004 0.00000 0.00244 0.00244 -1.21956 D24 0.79001 -0.00002 0.00000 0.00263 0.00263 0.79264 D25 -0.73347 -0.00001 0.00000 -0.00233 -0.00233 -0.73580 D26 -2.75760 -0.00003 0.00000 -0.00234 -0.00234 -2.75994 D27 1.46515 -0.00003 0.00000 -0.00244 -0.00245 1.46270 D28 0.00310 0.00002 0.00000 -0.00332 -0.00332 -0.00021 D29 -2.08574 0.00003 0.00000 -0.00367 -0.00367 -2.08941 D30 2.16854 0.00002 0.00000 -0.00370 -0.00370 2.16484 D31 -2.16245 -0.00001 0.00000 -0.00337 -0.00337 -2.16582 D32 2.03189 0.00000 0.00000 -0.00373 -0.00373 2.02816 D33 0.00299 -0.00001 0.00000 -0.00376 -0.00376 -0.00077 D34 2.09076 0.00002 0.00000 -0.00329 -0.00328 2.08747 D35 0.00191 0.00003 0.00000 -0.00364 -0.00364 -0.00172 D36 -2.02699 0.00002 0.00000 -0.00367 -0.00367 -2.03066 D37 -1.84222 0.00000 0.00000 0.00328 0.00328 -1.83894 D38 0.05966 -0.00002 0.00000 0.00346 0.00346 0.06311 D39 2.41350 0.00000 0.00000 0.00327 0.00328 2.41678 D40 0.74976 -0.00003 0.00000 -0.00352 -0.00352 0.74624 D41 -1.44834 -0.00006 0.00000 -0.00340 -0.00340 -1.45174 D42 2.77415 -0.00004 0.00000 -0.00340 -0.00340 2.77074 D43 1.82107 0.00002 0.00000 0.00416 0.00416 1.82523 D44 -0.08203 0.00006 0.00000 0.00455 0.00454 -0.07749 D45 -2.43512 0.00001 0.00000 0.00413 0.00413 -2.43099 D46 1.61555 0.00000 0.00000 -0.00228 -0.00228 1.61327 D47 0.01435 0.00003 0.00000 -0.00238 -0.00238 0.01197 D48 -3.12581 0.00005 0.00000 -0.00200 -0.00200 -3.12781 D49 -1.62339 0.00012 0.00000 0.00584 0.00584 -1.61755 D50 -0.01187 -0.00006 0.00000 0.00107 0.00107 -0.01079 D51 3.12907 -0.00004 0.00000 -0.00042 -0.00042 3.12865 D52 0.00390 -0.00002 0.00000 -0.00304 -0.00304 0.00086 D53 2.64230 -0.00002 0.00000 -0.00333 -0.00332 2.63898 D54 -2.63443 -0.00004 0.00000 -0.00181 -0.00181 -2.63624 D55 0.00397 -0.00004 0.00000 -0.00209 -0.00209 0.00188 D56 2.05905 -0.00004 0.00000 -0.00231 -0.00231 2.05674 D57 -2.68387 0.00001 0.00000 0.00411 0.00411 -2.67976 D58 0.45591 -0.00001 0.00000 0.00363 0.00363 0.45954 D59 -1.55169 -0.00004 0.00000 -0.00359 -0.00359 -1.55528 D60 -0.01142 0.00001 0.00000 0.00283 0.00283 -0.00859 D61 3.12836 -0.00002 0.00000 0.00235 0.00235 3.13071 D62 1.56897 -0.00003 0.00000 -0.00238 -0.00237 1.56659 D63 0.00471 0.00006 0.00000 0.00070 0.00070 0.00541 D64 -3.13605 0.00004 0.00000 0.00260 0.00260 -3.13345 D65 -2.04247 -0.00001 0.00000 -0.00231 -0.00231 -2.04478 D66 2.67646 0.00008 0.00000 0.00077 0.00077 2.67723 D67 -0.46430 0.00005 0.00000 0.00267 0.00267 -0.46164 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.016286 0.001800 NO RMS Displacement 0.003117 0.001200 NO Predicted change in Energy=-3.295868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255197 0.683158 0.326111 2 6 0 1.263530 -0.713093 0.364710 3 6 0 0.075251 -1.385094 0.080281 4 6 0 0.059253 1.324750 0.006818 5 1 0 2.197339 1.246816 0.385769 6 1 0 2.211957 -1.261644 0.456476 7 1 0 0.073796 -2.475661 -0.079764 8 1 0 0.045802 2.404914 -0.212303 9 6 0 -1.226570 -0.786531 0.488635 10 1 0 -2.058650 -1.193233 -0.148120 11 1 0 -1.436624 -1.128808 1.540755 12 6 0 -1.235743 0.734814 0.447282 13 1 0 -1.452035 1.131380 1.478884 14 1 0 -2.071504 1.098040 -0.210689 15 8 0 -2.040873 -0.130128 -2.689444 16 6 0 0.118751 -0.793391 -2.006433 17 1 0 0.991911 -1.431053 -2.164570 18 6 0 0.104101 0.616113 -2.045259 19 1 0 0.963589 1.262010 -2.239461 20 8 0 -1.813055 2.092307 -2.687241 21 8 0 -1.763826 -2.343855 -2.570482 22 6 0 -1.234330 -1.254429 -2.420600 23 6 0 -1.259127 1.024522 -2.480921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396809 0.000000 3 C 2.393819 1.394451 0.000000 4 C 1.394228 2.393988 2.710887 0.000000 5 H 1.099500 2.171103 3.394633 2.172807 0.000000 6 H 2.171322 1.099474 2.173080 3.394962 2.509500 7 H 3.396848 2.172480 1.102249 3.801425 4.310800 8 H 2.171860 3.396731 3.801399 1.102248 2.515550 9 C 2.888870 2.494264 1.489889 2.518530 3.983495 10 H 3.837619 3.395645 2.154648 3.293897 4.934807 11 H 3.464748 2.974346 2.117648 3.257385 4.492579 12 C 2.494421 2.889571 2.519405 1.489646 3.471596 13 H 2.976390 3.466664 3.259039 2.118575 3.811319 14 H 3.395177 3.838456 3.295326 2.153795 4.312878 15 O 4.540824 4.537266 3.704631 3.714435 5.414365 16 C 2.985376 2.634253 2.169419 2.922883 3.769033 17 H 3.277605 2.643199 2.425228 3.630321 3.889507 18 C 2.636838 2.986473 2.919517 2.171451 3.269455 19 H 2.646179 3.282179 3.630083 2.422298 2.900724 20 O 4.525502 5.162369 4.828788 3.369367 5.122646 21 O 5.164064 4.521020 3.365705 4.839913 6.109269 22 C 4.182871 3.780252 2.826036 3.770661 5.090018 23 C 3.783885 4.180996 3.761192 2.831450 4.496052 6 7 8 9 10 6 H 0.000000 7 H 2.516570 0.000000 8 H 4.310818 4.882455 0.000000 9 C 3.471345 2.206171 3.506503 0.000000 10 H 4.313734 2.489301 4.168873 1.123931 0.000000 11 H 3.808602 2.592579 4.214023 1.126159 1.800935 12 C 3.984039 3.507110 2.206047 1.521934 2.179231 13 H 4.494077 4.215245 2.593361 2.170209 2.901543 14 H 4.935713 4.170227 2.488154 2.180498 2.292164 15 O 5.409594 4.096801 4.113013 3.345764 2.754784 16 C 3.265991 2.558145 3.667885 2.834661 2.890376 17 H 2.896048 2.506104 4.406939 3.518034 3.664499 18 C 3.771964 3.663762 2.561823 3.187274 3.398582 19 H 3.898119 4.407517 2.501586 4.054112 4.419938 20 O 6.110047 5.587976 3.111011 4.326414 4.159595 21 O 5.112779 3.098048 5.602372 3.474493 2.697905 22 C 4.489378 2.946543 4.461626 2.946632 2.418143 23 C 5.089528 4.448991 2.958876 3.478396 3.316570 11 12 13 14 15 11 H 0.000000 12 C 2.170052 0.000000 13 H 2.261087 1.126166 0.000000 14 H 2.903357 1.123991 1.799864 0.000000 15 O 4.388287 3.351926 4.394666 2.766507 0.000000 16 C 3.887704 3.192300 4.280134 3.405793 2.360168 17 H 4.440560 4.058964 5.080718 4.427017 3.341508 18 C 4.275287 2.832319 3.886727 2.886375 2.360669 19 H 5.076127 3.511920 4.436033 3.654394 3.341755 20 O 5.328530 3.464291 4.290724 2.681170 2.234082 21 O 4.299497 4.343268 5.345263 4.184487 2.234165 22 C 3.968507 3.490249 4.576621 3.334469 1.409554 23 C 4.565328 2.942593 3.965941 2.412326 1.409902 16 17 18 19 20 16 C 0.000000 17 H 1.092716 0.000000 18 C 1.410114 2.234576 0.000000 19 H 2.234441 2.694253 1.092528 0.000000 20 O 3.538733 4.533772 2.503353 2.932517 0.000000 21 O 2.503235 2.931222 3.539268 4.533280 4.437972 22 C 1.488260 2.247865 2.330494 3.346061 3.406856 23 C 2.329913 3.346207 1.488284 2.248371 1.220479 21 22 23 21 O 0.000000 22 C 1.220525 0.000000 23 C 3.407155 2.279884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311040 0.684742 -0.667062 2 6 0 2.302946 -0.712019 -0.658708 3 6 0 1.362080 -1.358583 0.142053 4 6 0 1.379072 1.352206 0.126537 5 1 0 2.922847 1.233009 -1.397812 6 1 0 2.909211 -1.276402 -1.381728 7 1 0 1.196165 -2.443941 0.044965 8 1 0 1.227056 2.438332 0.016219 9 6 0 0.960406 -0.753648 1.443007 10 1 0 -0.052973 -1.129929 1.750733 11 1 0 1.685302 -1.123166 2.221606 12 6 0 0.969746 0.768233 1.434388 13 1 0 1.697790 1.137856 2.210004 14 1 0 -0.038586 1.162147 1.736803 15 8 0 -2.079757 0.005803 0.270499 16 6 0 -0.294348 -0.707511 -1.098403 17 1 0 0.061884 -1.352669 -1.905186 18 6 0 -0.289674 0.702592 -1.101669 19 1 0 0.070046 1.341564 -1.911567 20 8 0 -1.875484 2.223788 0.097475 21 8 0 -1.892821 -2.214147 0.102062 22 6 0 -1.429612 -1.137134 -0.237288 23 6 0 -1.420696 1.142731 -0.240243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201238 0.8809821 0.6754189 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 470.5636339800 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) = -0.504167057530E-01 A.U. after 13 cycles Convg = 0.9285D-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 6 0.000088539 -0.000090215 0.000016215 2 6 -0.000047118 0.000029297 0.000004947 3 6 0.000019919 0.000011268 -0.000041176 4 6 -0.000018753 0.000057649 -0.000018087 5 1 -0.000002401 -0.000001395 0.000010247 6 1 0.000003556 0.000009345 -0.000039613 7 1 0.000007281 -0.000012232 0.000057780 8 1 -0.000025008 -0.000006549 -0.000032748 9 6 0.000017183 -0.000067842 -0.000022854 10 1 -0.000020069 -0.000079449 -0.000007696 11 1 -0.000064485 -0.000016343 -0.000011044 12 6 0.000036982 0.000116142 0.000047562 13 1 0.000064341 -0.000005886 0.000023462 14 1 -0.000089906 -0.000079955 0.000009712 15 8 0.000016121 0.000130695 0.000204941 16 6 0.000038209 -0.000038615 0.000001140 17 1 -0.000032288 0.000073894 0.000078508 18 6 -0.000099806 -0.000045620 0.000007007 19 1 0.000008685 0.000010611 -0.000014670 20 8 -0.000048458 0.000066455 -0.000075511 21 8 -0.000012269 0.000017947 -0.000047238 22 6 0.000039754 0.000152355 0.000008191 23 6 0.000119992 -0.000231555 -0.000159076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231555 RMS 0.000066658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182600 RMS 0.000034156 Search for a saddle point. Step number 25 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 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07759 0.00490 0.00902 0.01118 0.01400 Eigenvalues --- 0.01623 0.02061 0.02124 0.02260 0.02709 Eigenvalues --- 0.02774 0.02991 0.03470 0.03679 0.03955 Eigenvalues --- 0.04322 0.04519 0.05014 0.05935 0.06320 Eigenvalues --- 0.06423 0.07310 0.07834 0.08918 0.10261 Eigenvalues --- 0.10386 0.10459 0.11314 0.11487 0.12729 Eigenvalues --- 0.13708 0.14264 0.14767 0.17126 0.18405 Eigenvalues --- 0.20368 0.22802 0.22949 0.25401 0.25886 Eigenvalues --- 0.27727 0.30150 0.32696 0.34048 0.35174 Eigenvalues --- 0.35829 0.35880 0.36724 0.36826 0.37713 Eigenvalues --- 0.39628 0.41236 0.42403 0.44079 0.44676 Eigenvalues --- 0.49950 0.52217 0.56179 0.69818 0.72634 Eigenvalues --- 0.84580 1.20770 1.22942 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 D53 1 0.24180 -0.23656 -0.23115 -0.20609 0.20333 D57 D58 D19 R7 D54 1 -0.20328 -0.20301 0.19441 0.19374 -0.18856 RFO step: Lambda0=7.400776082D-09 Lambda=-1.82047321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118107 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63959 -0.00004 0.00000 -0.00012 -0.00012 2.63947 R2 2.63471 0.00007 0.00000 0.00011 0.00011 2.63482 R3 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07775 R4 5.00055 0.00003 0.00000 -0.00167 -0.00167 4.99888 R5 2.63513 0.00001 0.00000 -0.00003 -0.00003 2.63510 R6 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R7 4.99492 -0.00008 0.00000 -0.00144 -0.00144 4.99348 R8 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81548 0.00000 0.00000 -0.00009 -0.00009 2.81539 R10 2.08295 0.00000 0.00000 -0.00002 -0.00002 2.08292 R11 2.81502 0.00002 0.00000 0.00010 0.00010 2.81512 R12 2.12392 0.00002 0.00000 0.00020 0.00021 2.12413 R13 2.12813 0.00001 0.00000 0.00003 0.00003 2.12816 R14 2.87604 0.00008 0.00000 0.00068 0.00068 2.87672 R15 4.56963 0.00000 0.00000 0.00347 0.00347 4.57310 R16 2.12815 0.00001 0.00000 -0.00002 -0.00002 2.12813 R17 2.12404 0.00006 0.00000 0.00006 0.00006 2.12409 R18 4.55864 0.00005 0.00000 0.00240 0.00240 4.56103 R19 2.66367 -0.00005 0.00000 -0.00032 -0.00032 2.66335 R20 2.66433 -0.00018 0.00000 -0.00053 -0.00053 2.66380 R21 2.06493 -0.00006 0.00000 -0.00019 -0.00019 2.06474 R22 2.66473 -0.00006 0.00000 -0.00004 -0.00004 2.66469 R23 2.81240 -0.00004 0.00000 -0.00011 -0.00011 2.81229 R24 2.06458 0.00001 0.00000 0.00001 0.00001 2.06459 R25 2.81245 -0.00006 0.00000 -0.00014 -0.00014 2.81231 R26 2.30637 0.00009 0.00000 0.00004 0.00004 2.30641 R27 2.30646 0.00000 0.00000 0.00001 0.00001 2.30647 A1 2.06172 -0.00001 0.00000 0.00009 0.00009 2.06181 A2 2.10114 0.00000 0.00000 -0.00001 -0.00001 2.10114 A3 2.10777 0.00001 0.00000 -0.00004 -0.00004 2.10772 A4 2.06122 0.00003 0.00000 0.00017 0.00017 2.06138 A5 2.10154 -0.00002 0.00000 -0.00014 -0.00014 2.10140 A6 2.10792 -0.00001 0.00000 -0.00007 -0.00007 2.10785 A7 2.10313 0.00000 0.00000 -0.00013 -0.00013 2.10299 A8 2.08871 0.00001 0.00000 0.00011 0.00011 2.08883 A9 2.02210 -0.00001 0.00000 -0.00011 -0.00011 2.02199 A10 2.10244 0.00003 0.00000 0.00023 0.00023 2.10267 A11 2.08948 -0.00002 0.00000 0.00001 0.00001 2.08950 A12 2.02224 -0.00001 0.00000 -0.00020 -0.00020 2.02204 A13 1.92434 0.00004 0.00000 -0.00019 -0.00019 1.92414 A14 1.87228 0.00000 0.00000 0.00030 0.00030 1.87258 A15 1.98167 -0.00003 0.00000 -0.00023 -0.00023 1.98144 A16 1.85587 -0.00002 0.00000 -0.00058 -0.00058 1.85529 A17 1.91969 -0.00001 0.00000 0.00088 0.00088 1.92057 A18 1.90506 0.00002 0.00000 -0.00023 -0.00023 1.90484 A19 1.86419 -0.00003 0.00000 -0.00099 -0.00099 1.86320 A20 1.98086 0.00002 0.00000 0.00016 0.00016 1.98102 A21 1.87377 -0.00001 0.00000 -0.00021 -0.00021 1.87357 A22 1.92339 0.00001 0.00000 -0.00011 -0.00011 1.92329 A23 1.90527 0.00000 0.00000 -0.00020 -0.00020 1.90506 A24 1.92135 -0.00003 0.00000 -0.00001 -0.00001 1.92134 A25 1.85420 0.00003 0.00000 0.00038 0.00038 1.85458 A26 1.86571 0.00000 0.00000 0.00048 0.00048 1.86618 A27 1.88362 -0.00001 0.00000 -0.00015 -0.00015 1.88348 A28 2.19891 -0.00001 0.00000 -0.00040 -0.00040 2.19851 A29 2.10069 0.00005 0.00000 0.00049 0.00049 2.10118 A30 1.86768 -0.00004 0.00000 -0.00028 -0.00029 1.86739 A31 2.19896 -0.00001 0.00000 -0.00003 -0.00003 2.19893 A32 1.86698 0.00000 0.00000 -0.00002 -0.00002 1.86697 A33 2.10172 0.00000 0.00000 -0.00021 -0.00021 2.10151 A34 1.53479 0.00003 0.00000 0.00213 0.00213 1.53691 A35 1.61137 0.00001 0.00000 -0.00047 -0.00048 1.61089 A36 1.56090 -0.00003 0.00000 -0.00087 -0.00087 1.56003 A37 1.90309 0.00002 0.00000 0.00027 0.00027 1.90336 A38 2.02673 -0.00003 0.00000 -0.00029 -0.00029 2.02644 A39 2.35337 0.00001 0.00000 0.00002 0.00002 2.35339 A40 1.54822 -0.00004 0.00000 -0.00143 -0.00143 1.54679 A41 1.61215 -0.00003 0.00000 -0.00115 -0.00115 1.61100 A42 1.55038 0.00004 0.00000 0.00247 0.00247 1.55285 A43 1.90333 0.00004 0.00000 0.00017 0.00017 1.90350 A44 2.02622 -0.00005 0.00000 0.00004 0.00004 2.02626 A45 2.35363 0.00001 0.00000 -0.00021 -0.00021 2.35343 D1 0.00111 0.00002 0.00000 -0.00026 -0.00026 0.00085 D2 2.97475 -0.00002 0.00000 -0.00058 -0.00058 2.97417 D3 -2.97218 0.00001 0.00000 -0.00051 -0.00051 -2.97269 D4 0.00146 -0.00002 0.00000 -0.00083 -0.00083 0.00063 D5 -2.94916 0.00000 0.00000 -0.00029 -0.00029 -2.94945 D6 0.59899 -0.00001 0.00000 -0.00036 -0.00036 0.59863 D7 0.02346 0.00001 0.00000 -0.00003 -0.00003 0.02343 D8 -2.71157 0.00000 0.00000 -0.00010 -0.00010 -2.71167 D9 2.94843 -0.00001 0.00000 0.00056 0.00056 2.94899 D10 -0.60039 -0.00002 0.00000 0.00018 0.00018 -0.60021 D11 -0.02457 0.00003 0.00000 0.00089 0.00089 -0.02368 D12 2.70979 0.00001 0.00000 0.00051 0.00051 2.71030 D13 2.73732 -0.00002 0.00000 0.00111 0.00111 2.73843 D14 -1.53203 -0.00002 0.00000 0.00050 0.00050 -1.53154 D15 0.57423 -0.00001 0.00000 0.00028 0.00028 0.57451 D16 -0.79324 -0.00003 0.00000 0.00074 0.00074 -0.79250 D17 1.22060 -0.00003 0.00000 0.00012 0.00012 1.22072 D18 -2.95633 -0.00003 0.00000 -0.00010 -0.00010 -2.95642 D19 -0.57353 -0.00001 0.00000 0.00090 0.00090 -0.57264 D20 1.53351 -0.00001 0.00000 0.00059 0.00059 1.53411 D21 -2.73748 0.00001 0.00000 0.00088 0.00088 -2.73660 D22 2.95658 -0.00003 0.00000 0.00073 0.00073 2.95731 D23 -1.21956 -0.00003 0.00000 0.00043 0.00043 -1.21913 D24 0.79264 0.00000 0.00000 0.00071 0.00071 0.79335 D25 -0.73580 -0.00003 0.00000 -0.00235 -0.00235 -0.73815 D26 -2.75994 -0.00004 0.00000 -0.00229 -0.00228 -2.76223 D27 1.46270 -0.00005 0.00000 -0.00215 -0.00215 1.46055 D28 -0.00021 0.00003 0.00000 -0.00076 -0.00076 -0.00097 D29 -2.08941 0.00003 0.00000 -0.00046 -0.00046 -2.08987 D30 2.16484 0.00002 0.00000 -0.00079 -0.00079 2.16405 D31 -2.16582 0.00001 0.00000 -0.00101 -0.00101 -2.16684 D32 2.02816 0.00001 0.00000 -0.00071 -0.00071 2.02745 D33 -0.00077 0.00000 0.00000 -0.00105 -0.00105 -0.00182 D34 2.08747 0.00002 0.00000 -0.00068 -0.00068 2.08679 D35 -0.00172 0.00003 0.00000 -0.00038 -0.00038 -0.00211 D36 -2.03066 0.00002 0.00000 -0.00072 -0.00072 -2.03138 D37 -1.83894 0.00000 0.00000 0.00236 0.00236 -1.83658 D38 0.06311 0.00002 0.00000 0.00270 0.00270 0.06581 D39 2.41678 0.00003 0.00000 0.00267 0.00267 2.41945 D40 0.74624 -0.00002 0.00000 -0.00111 -0.00111 0.74512 D41 -1.45174 -0.00003 0.00000 -0.00123 -0.00123 -1.45297 D42 2.77074 -0.00002 0.00000 -0.00120 -0.00120 2.76954 D43 1.82523 0.00004 0.00000 0.00140 0.00140 1.82663 D44 -0.07749 0.00001 0.00000 0.00127 0.00127 -0.07622 D45 -2.43099 0.00000 0.00000 0.00140 0.00140 -2.42959 D46 1.61327 0.00008 0.00000 0.00093 0.00092 1.61420 D47 0.01197 0.00005 0.00000 0.00070 0.00070 0.01267 D48 -3.12781 0.00006 0.00000 0.00102 0.00102 -3.12680 D49 -1.61755 -0.00001 0.00000 0.00063 0.00063 -1.61692 D50 -0.01079 -0.00006 0.00000 -0.00109 -0.00109 -0.01188 D51 3.12865 -0.00004 0.00000 -0.00142 -0.00142 3.12722 D52 0.00086 -0.00001 0.00000 -0.00030 -0.00030 0.00056 D53 2.63898 -0.00003 0.00000 -0.00086 -0.00086 2.63812 D54 -2.63624 0.00000 0.00000 -0.00005 -0.00006 -2.63630 D55 0.00188 -0.00002 0.00000 -0.00061 -0.00061 0.00126 D56 2.05674 -0.00003 0.00000 -0.00161 -0.00161 2.05514 D57 -2.67976 0.00001 0.00000 0.00049 0.00049 -2.67927 D58 0.45954 -0.00001 0.00000 0.00009 0.00009 0.45964 D59 -1.55528 -0.00006 0.00000 -0.00213 -0.00213 -1.55740 D60 -0.00859 -0.00002 0.00000 -0.00003 -0.00003 -0.00862 D61 3.13071 -0.00003 0.00000 -0.00043 -0.00043 3.13028 D62 1.56659 0.00000 0.00000 -0.00083 -0.00084 1.56576 D63 0.00541 0.00005 0.00000 0.00107 0.00107 0.00648 D64 -3.13345 0.00003 0.00000 0.00149 0.00149 -3.13196 D65 -2.04478 -0.00002 0.00000 -0.00130 -0.00130 -2.04607 D66 2.67723 0.00003 0.00000 0.00061 0.00061 2.67784 D67 -0.46164 0.00000 0.00000 0.00103 0.00103 -0.46061 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006389 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-9.066527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255048 0.683178 0.325807 2 6 0 1.263734 -0.713003 0.364550 3 6 0 0.075568 -1.385509 0.080927 4 6 0 0.058849 1.324580 0.006840 5 1 0 2.197054 1.247070 0.385329 6 1 0 2.212448 -1.261198 0.455519 7 1 0 0.074517 -2.476181 -0.078410 8 1 0 0.044866 2.404753 -0.212140 9 6 0 -1.226302 -0.787446 0.489676 10 1 0 -2.058577 -1.195756 -0.145986 11 1 0 -1.435760 -1.128911 1.542194 12 6 0 -1.235988 0.734230 0.447390 13 1 0 -1.452322 1.131131 1.478845 14 1 0 -2.071744 1.096770 -0.211017 15 8 0 -2.040865 -0.128786 -2.690164 16 6 0 0.118106 -0.793156 -2.006024 17 1 0 0.991196 -1.430812 -2.163876 18 6 0 0.104082 0.616325 -2.045111 19 1 0 0.963973 1.261798 -2.238965 20 8 0 -1.811123 2.093247 -2.690621 21 8 0 -1.765143 -2.342332 -2.571201 22 6 0 -1.235041 -1.253265 -2.420801 23 6 0 -1.258435 1.025179 -2.482326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396746 0.000000 3 C 2.393869 1.394433 0.000000 4 C 1.394284 2.394045 2.711153 0.000000 5 H 1.099496 2.171038 3.394678 2.172828 0.000000 6 H 2.171184 1.099478 2.173023 3.394930 2.509298 7 H 3.396851 2.172383 1.102250 3.801750 4.310779 8 H 2.172038 3.396853 3.801699 1.102234 2.515773 9 C 2.889064 2.494289 1.489839 2.519007 3.983656 10 H 3.838371 3.395798 2.154546 3.295291 4.935594 11 H 3.464638 2.974406 2.117843 3.257421 4.492323 12 C 2.494524 2.889629 2.519478 1.489698 3.471690 13 H 2.976578 3.466907 3.259157 2.118457 3.811452 14 H 3.395112 3.838224 3.295131 2.153784 4.312871 15 O 4.540750 4.537947 3.706425 3.714149 5.414018 16 C 2.984901 2.634105 2.169805 2.922318 3.768703 17 H 3.276750 2.642436 2.424781 3.629527 3.888907 18 C 2.636369 2.986364 2.920306 2.171215 3.268855 19 H 2.645294 3.281461 3.630344 2.422154 2.899590 20 O 4.526427 5.163706 4.831441 3.371045 5.122789 21 O 5.164099 4.521885 3.367122 4.839369 6.109328 22 C 4.182608 3.780732 2.827335 3.769997 5.089727 23 C 3.784201 4.181785 3.763144 2.832107 4.495897 6 7 8 9 10 6 H 0.000000 7 H 2.516349 0.000000 8 H 4.310844 4.882856 0.000000 9 C 3.471399 2.206055 3.506928 0.000000 10 H 4.313669 2.488804 4.170433 1.124039 0.000000 11 H 3.808909 2.592766 4.213873 1.126173 1.800645 12 C 3.984157 3.507226 2.205949 1.522294 2.180274 13 H 4.494550 4.215327 2.592897 2.170364 2.902072 14 H 4.935441 4.170132 2.488143 2.180828 2.293486 15 O 5.410023 4.099557 4.112140 3.347944 2.758910 16 C 3.265658 2.559330 3.667425 2.834781 2.891328 17 H 2.895074 2.506444 4.406401 3.517464 3.664456 18 C 3.771399 3.665021 2.561594 3.188360 3.401089 19 H 3.896722 4.408131 2.501824 4.054897 4.422210 20 O 6.110616 5.590972 3.112009 4.330670 4.165807 21 O 5.113816 3.101012 5.601439 3.475196 2.698594 22 C 4.489817 2.949112 4.460655 2.947531 2.419979 23 C 5.089744 4.451416 2.958980 3.481299 3.321335 11 12 13 14 15 11 H 0.000000 12 C 2.170208 0.000000 13 H 2.260991 1.126157 0.000000 14 H 2.903770 1.124021 1.800138 0.000000 15 O 4.390815 3.352144 4.394816 2.765703 0.000000 16 C 3.888069 3.191508 4.279420 3.404308 2.360210 17 H 4.440294 4.057889 5.079739 4.425373 3.341503 18 C 4.276181 2.832358 3.886603 2.885991 2.360525 19 H 5.076552 3.512074 4.435952 3.654502 3.341610 20 O 5.332910 3.467683 4.294049 2.685019 2.233878 21 O 4.301268 4.342480 5.344687 4.182331 2.233822 22 C 3.970023 3.489507 4.576002 3.332549 1.409384 23 C 4.568185 2.944214 3.967329 2.413595 1.409620 16 17 18 19 20 16 C 0.000000 17 H 1.092615 0.000000 18 C 1.410092 2.234244 0.000000 19 H 2.234410 2.693794 1.092533 0.000000 20 O 3.538633 4.533149 2.503196 2.931972 0.000000 21 O 2.503197 2.931584 3.538986 4.533013 4.437424 22 C 1.488202 2.248035 2.330184 3.345784 3.406438 23 C 2.329823 3.345765 1.488211 2.248180 1.220499 21 22 23 21 O 0.000000 22 C 1.220530 0.000000 23 C 3.406579 2.279395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309688 0.688689 -0.667005 2 6 0 2.303953 -0.708031 -0.660660 3 6 0 1.365077 -1.357529 0.140033 4 6 0 1.377201 1.353572 0.128248 5 1 0 2.920203 1.239031 -1.397271 6 1 0 2.910257 -1.270219 -1.385361 7 1 0 1.201508 -2.443129 0.041689 8 1 0 1.223367 2.439629 0.019917 9 6 0 0.963357 -0.755373 1.442204 10 1 0 -0.048613 -1.135162 1.750654 11 1 0 1.689815 -1.124051 2.219766 12 6 0 0.969432 0.766894 1.435433 13 1 0 1.697134 1.136912 2.211169 14 1 0 -0.039716 1.158275 1.738524 15 8 0 -2.079925 0.003480 0.271178 16 6 0 -0.293554 -0.706594 -1.098225 17 1 0 0.063463 -1.350189 -1.905771 18 6 0 -0.290784 0.703494 -1.100329 19 1 0 0.068164 1.343598 -1.909681 20 8 0 -1.880020 2.221632 0.097828 21 8 0 -1.890592 -2.215779 0.100869 22 6 0 -1.428331 -1.138036 -0.237478 23 6 0 -1.422920 1.141353 -0.239329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202220 0.8805702 0.6752097 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 470.5376862003 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) = -0.504177082408E-01 A.U. after 11 cycles Convg = 0.9412D-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 6 0.000031171 0.000022002 0.000039484 2 6 -0.000043066 -0.000021694 -0.000013844 3 6 0.000010124 0.000033858 -0.000001139 4 6 -0.000034673 -0.000039410 -0.000009739 5 1 0.000001048 0.000003488 0.000000750 6 1 0.000005085 0.000000934 -0.000021162 7 1 0.000010170 -0.000004600 0.000011144 8 1 -0.000002008 -0.000001437 -0.000029916 9 6 -0.000017423 0.000122466 -0.000045702 10 1 0.000039720 0.000046999 -0.000018774 11 1 -0.000029641 -0.000007410 -0.000010735 12 6 0.000022800 -0.000111624 0.000002792 13 1 0.000037285 -0.000011201 0.000008986 14 1 -0.000065412 -0.000105883 0.000032578 15 8 -0.000131170 0.000106793 0.000137921 16 6 0.000036229 -0.000009021 -0.000003595 17 1 -0.000006587 -0.000006441 0.000059680 18 6 0.000004348 -0.000012701 0.000019882 19 1 0.000019209 0.000013773 -0.000016486 20 8 -0.000051902 0.000083944 -0.000049777 21 8 -0.000006309 -0.000039433 -0.000022385 22 6 0.000053449 -0.000129184 0.000032145 23 6 0.000117552 0.000065782 -0.000102106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137921 RMS 0.000051434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156857 RMS 0.000029685 Search for a saddle point. Step number 26 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07766 0.00180 0.00918 0.01121 0.01397 Eigenvalues --- 0.01584 0.02060 0.02115 0.02267 0.02704 Eigenvalues --- 0.02889 0.03023 0.03386 0.03678 0.03957 Eigenvalues --- 0.04307 0.04503 0.04988 0.05877 0.06285 Eigenvalues --- 0.06435 0.07251 0.07798 0.08911 0.10258 Eigenvalues --- 0.10389 0.10457 0.11314 0.11486 0.12723 Eigenvalues --- 0.13735 0.14234 0.14772 0.17119 0.18422 Eigenvalues --- 0.20366 0.22816 0.22970 0.25396 0.25896 Eigenvalues --- 0.27732 0.30229 0.32697 0.34065 0.35174 Eigenvalues --- 0.35847 0.35920 0.36723 0.36835 0.37705 Eigenvalues --- 0.39600 0.41239 0.42399 0.44079 0.44679 Eigenvalues --- 0.49939 0.52230 0.56184 0.69798 0.72639 Eigenvalues --- 0.84588 1.20758 1.22942 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D53 D6 1 0.24121 -0.23730 -0.22851 0.20572 -0.20530 D57 D58 R7 D19 D54 1 -0.20499 -0.20379 0.19666 0.19221 -0.18839 RFO step: Lambda0=5.643677574D-09 Lambda=-2.94238068D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382189 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 -0.00001 0.00000 0.00011 0.00011 2.63958 R2 2.63482 0.00000 0.00000 0.00019 0.00019 2.63500 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07772 R4 4.99888 0.00001 0.00000 -0.00777 -0.00777 4.99111 R5 2.63510 -0.00002 0.00000 -0.00021 -0.00021 2.63489 R6 2.07771 0.00000 0.00000 0.00004 0.00004 2.07775 R7 4.99348 -0.00003 0.00000 -0.00475 -0.00475 4.98873 R8 2.08295 0.00000 0.00000 0.00009 0.00009 2.08304 R9 2.81539 0.00000 0.00000 -0.00029 -0.00029 2.81509 R10 2.08292 0.00000 0.00000 0.00009 0.00009 2.08301 R11 2.81512 -0.00002 0.00000 -0.00016 -0.00016 2.81496 R12 2.12413 -0.00006 0.00000 -0.00012 -0.00012 2.12400 R13 2.12816 0.00000 0.00000 0.00005 0.00005 2.12821 R14 2.87672 -0.00016 0.00000 -0.00155 -0.00155 2.87517 R15 4.57310 -0.00006 0.00000 0.00876 0.00876 4.58186 R16 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R17 2.12409 0.00001 0.00000 -0.00039 -0.00039 2.12370 R18 4.56103 0.00003 0.00000 0.00728 0.00728 4.56832 R19 2.66335 0.00013 0.00000 0.00111 0.00111 2.66446 R20 2.66380 0.00003 0.00000 0.00088 0.00088 2.66467 R21 2.06474 0.00000 0.00000 0.00002 0.00002 2.06476 R22 2.66469 0.00005 0.00000 0.00015 0.00015 2.66484 R23 2.81229 0.00003 0.00000 0.00031 0.00031 2.81260 R24 2.06459 0.00002 0.00000 0.00046 0.00046 2.06505 R25 2.81231 0.00005 0.00000 0.00014 0.00014 2.81246 R26 2.30641 0.00011 0.00000 -0.00005 -0.00005 2.30636 R27 2.30647 0.00004 0.00000 0.00001 0.00001 2.30647 A1 2.06181 -0.00003 0.00000 -0.00050 -0.00050 2.06130 A2 2.10114 0.00002 0.00000 0.00035 0.00035 2.10149 A3 2.10772 0.00001 0.00000 0.00003 0.00003 2.10776 A4 2.06138 0.00000 0.00000 -0.00017 -0.00017 2.06121 A5 2.10140 0.00000 0.00000 -0.00009 -0.00009 2.10131 A6 2.10785 0.00000 0.00000 0.00008 0.00008 2.10793 A7 2.10299 -0.00001 0.00000 -0.00037 -0.00037 2.10262 A8 2.08883 0.00001 0.00000 0.00001 0.00001 2.08884 A9 2.02199 0.00001 0.00000 0.00041 0.00041 2.02240 A10 2.10267 -0.00001 0.00000 -0.00025 -0.00024 2.10242 A11 2.08950 0.00000 0.00000 0.00023 0.00023 2.08973 A12 2.02204 0.00000 0.00000 -0.00017 -0.00017 2.02187 A13 1.92414 0.00001 0.00000 0.00050 0.00050 1.92464 A14 1.87258 0.00001 0.00000 0.00007 0.00007 1.87265 A15 1.98144 0.00000 0.00000 -0.00019 -0.00019 1.98125 A16 1.85529 -0.00001 0.00000 -0.00019 -0.00019 1.85510 A17 1.92057 0.00000 0.00000 -0.00061 -0.00061 1.91996 A18 1.90484 0.00000 0.00000 0.00044 0.00044 1.90528 A19 1.86320 0.00001 0.00000 -0.00223 -0.00223 1.86096 A20 1.98102 0.00002 0.00000 0.00029 0.00029 1.98130 A21 1.87357 0.00000 0.00000 -0.00031 -0.00030 1.87326 A22 1.92329 -0.00002 0.00000 0.00090 0.00090 1.92419 A23 1.90506 -0.00002 0.00000 0.00055 0.00055 1.90561 A24 1.92134 0.00000 0.00000 -0.00179 -0.00178 1.91956 A25 1.85458 0.00001 0.00000 0.00041 0.00041 1.85499 A26 1.86618 0.00000 0.00000 0.00135 0.00133 1.86751 A27 1.88348 0.00001 0.00000 0.00039 0.00039 1.88387 A28 2.19851 0.00001 0.00000 -0.00002 -0.00002 2.19849 A29 2.10118 -0.00001 0.00000 0.00030 0.00030 2.10148 A30 1.86739 0.00001 0.00000 0.00015 0.00015 1.86755 A31 2.19893 0.00000 0.00000 0.00032 0.00032 2.19926 A32 1.86697 0.00002 0.00000 0.00057 0.00057 1.86753 A33 2.10151 -0.00001 0.00000 -0.00094 -0.00094 2.10057 A34 1.53691 -0.00003 0.00000 0.00587 0.00587 1.54278 A35 1.61089 0.00000 0.00000 -0.00131 -0.00131 1.60958 A36 1.56003 0.00000 0.00000 -0.00248 -0.00248 1.55755 A37 1.90336 -0.00002 0.00000 -0.00050 -0.00050 1.90286 A38 2.02644 0.00002 0.00000 0.00023 0.00023 2.02667 A39 2.35339 0.00001 0.00000 0.00026 0.00026 2.35365 A40 1.54679 -0.00009 0.00000 -0.00656 -0.00655 1.54023 A41 1.61100 0.00000 0.00000 -0.00314 -0.00315 1.60785 A42 1.55285 0.00005 0.00000 0.00807 0.00808 1.56092 A43 1.90350 -0.00001 0.00000 -0.00063 -0.00063 1.90287 A44 2.02626 -0.00002 0.00000 0.00031 0.00032 2.02658 A45 2.35343 0.00003 0.00000 0.00031 0.00031 2.35374 D1 0.00085 0.00000 0.00000 -0.00164 -0.00164 -0.00079 D2 2.97417 -0.00001 0.00000 -0.00281 -0.00281 2.97137 D3 -2.97269 0.00000 0.00000 -0.00086 -0.00086 -2.97354 D4 0.00063 -0.00001 0.00000 -0.00202 -0.00202 -0.00139 D5 -2.94945 0.00000 0.00000 0.00007 0.00007 -2.94937 D6 0.59863 0.00000 0.00000 0.00062 0.00062 0.59925 D7 0.02343 0.00000 0.00000 -0.00068 -0.00068 0.02275 D8 -2.71167 0.00000 0.00000 -0.00014 -0.00014 -2.71181 D9 2.94899 0.00000 0.00000 -0.00018 -0.00018 2.94881 D10 -0.60021 0.00000 0.00000 0.00006 0.00006 -0.60015 D11 -0.02368 0.00001 0.00000 0.00101 0.00101 -0.02267 D12 2.71030 0.00001 0.00000 0.00125 0.00125 2.71155 D13 2.73843 0.00000 0.00000 0.00200 0.00200 2.74043 D14 -1.53154 0.00000 0.00000 0.00207 0.00207 -1.52947 D15 0.57451 0.00000 0.00000 0.00255 0.00255 0.57706 D16 -0.79250 0.00000 0.00000 0.00205 0.00205 -0.79044 D17 1.22072 0.00000 0.00000 0.00213 0.00213 1.22285 D18 -2.95642 0.00000 0.00000 0.00261 0.00261 -2.95381 D19 -0.57264 -0.00002 0.00000 0.00177 0.00177 -0.57087 D20 1.53411 -0.00002 0.00000 0.00242 0.00242 1.53653 D21 -2.73660 -0.00003 0.00000 0.00321 0.00321 -2.73339 D22 2.95731 -0.00001 0.00000 0.00231 0.00231 2.95962 D23 -1.21913 -0.00002 0.00000 0.00297 0.00296 -1.21617 D24 0.79335 -0.00002 0.00000 0.00375 0.00375 0.79710 D25 -0.73815 0.00003 0.00000 -0.00335 -0.00336 -0.74151 D26 -2.76223 0.00002 0.00000 -0.00358 -0.00359 -2.76582 D27 1.46055 0.00003 0.00000 -0.00368 -0.00368 1.45687 D28 -0.00097 0.00001 0.00000 -0.00315 -0.00315 -0.00413 D29 -2.08987 0.00001 0.00000 -0.00334 -0.00334 -2.09321 D30 2.16405 0.00001 0.00000 -0.00313 -0.00314 2.16091 D31 -2.16684 0.00000 0.00000 -0.00320 -0.00320 -2.17003 D32 2.02745 0.00000 0.00000 -0.00338 -0.00338 2.02407 D33 -0.00182 -0.00001 0.00000 -0.00318 -0.00318 -0.00500 D34 2.08679 0.00002 0.00000 -0.00288 -0.00288 2.08391 D35 -0.00211 0.00002 0.00000 -0.00306 -0.00306 -0.00517 D36 -2.03138 0.00001 0.00000 -0.00285 -0.00286 -2.03423 D37 -1.83658 0.00002 0.00000 0.00481 0.00481 -1.83177 D38 0.06581 -0.00001 0.00000 0.00453 0.00452 0.07034 D39 2.41945 0.00000 0.00000 0.00464 0.00465 2.42410 D40 0.74512 -0.00002 0.00000 -0.00732 -0.00732 0.73780 D41 -1.45297 -0.00005 0.00000 -0.00705 -0.00705 -1.46002 D42 2.76954 -0.00003 0.00000 -0.00700 -0.00700 2.76254 D43 1.82663 0.00003 0.00000 0.00775 0.00776 1.83440 D44 -0.07622 0.00004 0.00000 0.00856 0.00855 -0.06767 D45 -2.42959 0.00001 0.00000 0.00798 0.00797 -2.42162 D46 1.61420 0.00003 0.00000 0.00116 0.00116 1.61536 D47 0.01267 0.00004 0.00000 0.00052 0.00052 0.01319 D48 -3.12680 0.00002 0.00000 0.00127 0.00127 -3.12553 D49 -1.61692 -0.00001 0.00000 0.00346 0.00346 -1.61346 D50 -0.01188 -0.00004 0.00000 -0.00212 -0.00212 -0.01400 D51 3.12722 -0.00002 0.00000 -0.00231 -0.00231 3.12492 D52 0.00056 0.00000 0.00000 -0.00121 -0.00121 -0.00065 D53 2.63812 0.00001 0.00000 -0.00159 -0.00159 2.63653 D54 -2.63630 -0.00001 0.00000 -0.00218 -0.00218 -2.63847 D55 0.00126 -0.00001 0.00000 -0.00256 -0.00256 -0.00129 D56 2.05514 -0.00001 0.00000 -0.00519 -0.00518 2.04995 D57 -2.67927 -0.00003 0.00000 0.00056 0.00056 -2.67871 D58 0.45964 -0.00001 0.00000 -0.00039 -0.00039 0.45925 D59 -1.55740 0.00001 0.00000 -0.00439 -0.00439 -1.56180 D60 -0.00862 -0.00002 0.00000 0.00135 0.00135 -0.00727 D61 3.13028 0.00000 0.00000 0.00040 0.00040 3.13069 D62 1.56576 -0.00007 0.00000 -0.00507 -0.00507 1.56069 D63 0.00648 0.00003 0.00000 0.00297 0.00297 0.00945 D64 -3.13196 0.00000 0.00000 0.00321 0.00321 -3.12875 D65 -2.04607 -0.00006 0.00000 -0.00503 -0.00502 -2.05110 D66 2.67784 0.00004 0.00000 0.00302 0.00302 2.68086 D67 -0.46061 0.00001 0.00000 0.00326 0.00326 -0.45734 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016366 0.001800 NO RMS Displacement 0.003822 0.001200 NO Predicted change in Energy=-1.469300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254151 0.683717 0.325218 2 6 0 1.264555 -0.712515 0.363779 3 6 0 0.076689 -1.386129 0.082086 4 6 0 0.056743 1.323115 0.006325 5 1 0 2.195319 1.249061 0.383989 6 1 0 2.214223 -1.259552 0.451967 7 1 0 0.076908 -2.476808 -0.077541 8 1 0 0.041167 2.403308 -0.212681 9 6 0 -1.224970 -0.789493 0.493024 10 1 0 -2.058486 -1.199804 -0.139601 11 1 0 -1.431340 -1.129467 1.546665 12 6 0 -1.237102 0.731252 0.447474 13 1 0 -1.454723 1.130600 1.477716 14 1 0 -2.073518 1.089046 -0.212335 15 8 0 -2.040509 -0.123999 -2.692557 16 6 0 0.116139 -0.792909 -2.004879 17 1 0 0.988258 -1.432326 -2.161042 18 6 0 0.104960 0.616663 -2.044474 19 1 0 0.966648 1.260833 -2.236057 20 8 0 -1.804002 2.097923 -2.699282 21 8 0 -1.770098 -2.338717 -2.570601 22 6 0 -1.237707 -1.250724 -2.420496 23 6 0 -1.255166 1.028829 -2.486262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396803 0.000000 3 C 2.393699 1.394323 0.000000 4 C 1.394384 2.393819 2.710376 0.000000 5 H 1.099484 2.171292 3.394697 2.172929 0.000000 6 H 2.171197 1.099498 2.172991 3.394626 2.509605 7 H 3.396621 2.172096 1.102298 3.800902 4.310774 8 H 2.172017 3.396665 3.801050 1.102281 2.515685 9 C 2.888693 2.494066 1.489684 2.518487 3.983211 10 H 3.838915 3.396092 2.154723 3.295543 4.936186 11 H 3.462865 2.973369 2.117786 3.256102 4.490197 12 C 2.494704 2.889595 2.518503 1.489614 3.471839 13 H 2.977576 3.468775 3.259897 2.118156 3.812227 14 H 3.395090 3.836699 3.291894 2.154208 4.313255 15 O 4.540281 4.539933 3.711353 3.711680 5.412270 16 C 2.984099 2.633603 2.169998 2.919936 3.768199 17 H 3.275642 2.639923 2.421718 3.627348 3.888961 18 C 2.634497 2.985140 2.921341 2.169602 3.266031 19 H 2.641183 3.277498 3.629355 2.420760 2.893858 20 O 4.527679 5.166909 4.838556 3.373872 5.120712 21 O 5.164006 4.523742 3.369687 4.836001 6.109524 22 C 4.182148 3.781954 2.829997 3.766922 5.089177 23 C 3.784203 4.183779 3.768590 2.832083 4.493627 6 7 8 9 10 6 H 0.000000 7 H 2.515990 0.000000 8 H 4.310507 4.882118 0.000000 9 C 3.471410 2.206232 3.506437 0.000000 10 H 4.313880 2.488875 4.170886 1.123974 0.000000 11 H 3.808598 2.593875 4.212372 1.126202 1.800486 12 C 3.984340 3.506268 2.205798 1.521476 2.179060 13 H 4.497350 4.216410 2.591316 2.170060 2.900176 14 H 4.933754 4.166272 2.489814 2.178641 2.290055 15 O 5.411124 4.105785 4.107364 3.354983 2.770427 16 C 3.264323 2.559626 3.665160 2.835156 2.893756 17 H 2.891481 2.502495 4.405131 3.515065 3.663733 18 C 3.768474 3.665948 2.559616 3.191377 3.407138 19 H 3.890277 4.406902 2.501162 4.056465 4.427335 20 O 6.111395 5.598171 3.111445 4.343186 4.182312 21 O 5.116183 3.105776 5.597077 3.476069 2.700010 22 C 4.490762 2.953122 4.456670 2.949829 2.424614 23 C 5.089846 4.457112 2.956152 3.490466 3.334508 11 12 13 14 15 11 H 0.000000 12 C 2.169845 0.000000 13 H 2.261239 1.126160 0.000000 14 H 2.903149 1.123813 1.800251 0.000000 15 O 4.399211 3.352120 4.394125 2.761171 0.000000 16 C 3.888628 3.188788 4.277378 3.398466 2.360397 17 H 4.437710 4.054338 5.077136 4.419191 3.341805 18 C 4.278489 2.832678 3.886201 2.885419 2.360430 19 H 5.076698 3.512593 4.435325 3.656168 3.342027 20 O 5.346306 3.477246 4.301746 2.697290 2.234484 21 O 4.304523 4.337923 5.340832 4.171696 2.234496 22 C 3.973734 3.486184 4.573166 3.324015 1.409971 23 C 4.577530 2.948844 3.970302 2.417450 1.410083 16 17 18 19 20 16 C 0.000000 17 H 1.092626 0.000000 18 C 1.410173 2.234314 0.000000 19 H 2.234874 2.694290 1.092778 0.000000 20 O 3.539216 4.533109 2.503406 2.931177 0.000000 21 O 2.503488 2.932202 3.539339 4.534143 4.438636 22 C 1.488365 2.248381 2.330511 3.346806 3.407616 23 C 2.330437 3.346043 1.488287 2.247862 1.220476 21 22 23 21 O 0.000000 22 C 1.220533 0.000000 23 C 3.407732 2.280568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305366 -0.701542 -0.665501 2 6 0 -2.306794 0.695260 -0.666706 3 6 0 -1.373427 1.353619 0.132996 4 6 0 -1.370033 -1.356754 0.134595 5 1 0 -2.911558 -1.259270 -1.393742 6 1 0 -2.913180 1.250333 -1.396834 7 1 0 -1.215159 2.439520 0.028917 8 1 0 -1.210235 -2.442594 0.032413 9 6 0 -0.972234 0.760413 1.439254 10 1 0 0.035974 1.148181 1.749850 11 1 0 -1.703908 1.127719 2.212604 12 6 0 -0.967320 -0.761055 1.439170 13 1 0 -1.692490 -1.133489 2.216123 14 1 0 0.044914 -1.141850 1.744675 15 8 0 2.080752 0.003285 0.272230 16 6 0 0.291207 0.703960 -1.098193 17 1 0 -0.068635 1.344235 -1.907138 18 6 0 0.293581 -0.706210 -1.096808 19 1 0 -0.064474 -1.350050 -1.903921 20 8 0 1.892266 -2.216496 0.099136 21 8 0 1.882225 2.222128 0.098169 22 6 0 1.424145 1.141929 -0.238038 23 6 0 1.429040 -1.138633 -0.237307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199755 0.8798318 0.6747232 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 470.4745714404 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) = -0.504158825347E-01 A.U. after 19 cycles Convg = 0.4522D-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 6 0.000052291 -0.000135555 0.000076631 2 6 0.000160763 0.000209386 0.000009980 3 6 -0.000055897 -0.000187385 -0.000106538 4 6 -0.000008331 0.000196668 -0.000088843 5 1 -0.000003895 -0.000010139 0.000015334 6 1 -0.000015724 0.000002316 0.000046864 7 1 -0.000029093 0.000019852 0.000021923 8 1 -0.000004134 0.000007208 0.000004163 9 6 -0.000045275 -0.000373838 0.000040372 10 1 0.000052387 -0.000072500 -0.000112177 11 1 -0.000019052 -0.000024420 0.000003980 12 6 -0.000029445 0.000281016 0.000060220 13 1 0.000009249 -0.000005414 0.000021288 14 1 -0.000100758 0.000145670 -0.000097711 15 8 0.000232201 0.000037386 0.000220430 16 6 -0.000131827 -0.000087675 0.000041555 17 1 -0.000026916 0.000001968 -0.000075634 18 6 0.000050611 0.000146030 -0.000027527 19 1 -0.000049840 -0.000133818 -0.000091280 20 8 -0.000025921 -0.000057525 0.000003234 21 8 0.000012195 0.000150629 0.000030242 22 6 0.000023018 0.000474928 -0.000054429 23 6 -0.000046608 -0.000584788 0.000057920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584788 RMS 0.000136327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000400321 RMS 0.000081904 Search for a saddle point. Step number 27 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07775 0.00284 0.00905 0.01100 0.01388 Eigenvalues --- 0.01544 0.02073 0.02142 0.02256 0.02684 Eigenvalues --- 0.02875 0.03090 0.03234 0.03666 0.03977 Eigenvalues --- 0.04298 0.04499 0.04813 0.05839 0.06268 Eigenvalues --- 0.06433 0.07233 0.07800 0.08920 0.10256 Eigenvalues --- 0.10389 0.10456 0.11313 0.11484 0.12713 Eigenvalues --- 0.13731 0.14210 0.14775 0.17076 0.18423 Eigenvalues --- 0.20362 0.22828 0.22989 0.25391 0.25884 Eigenvalues --- 0.27723 0.30231 0.32697 0.34081 0.35174 Eigenvalues --- 0.35855 0.35914 0.36724 0.36829 0.37706 Eigenvalues --- 0.39566 0.41236 0.42399 0.44080 0.44683 Eigenvalues --- 0.49946 0.52251 0.56179 0.69782 0.72653 Eigenvalues --- 0.84595 1.20745 1.22944 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D53 D57 1 0.24087 -0.23967 -0.22467 0.20883 -0.20591 D6 D58 R7 D19 D54 1 -0.20509 -0.20314 0.19927 0.18931 -0.18722 RFO step: Lambda0=8.868487904D-08 Lambda=-5.34004173D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218975 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63958 -0.00002 0.00000 -0.00008 -0.00008 2.63949 R2 2.63500 0.00012 0.00000 -0.00004 -0.00004 2.63496 R3 2.07772 -0.00001 0.00000 0.00001 0.00001 2.07773 R4 4.99111 0.00001 0.00000 0.00519 0.00519 4.99630 R5 2.63489 0.00019 0.00000 0.00009 0.00009 2.63498 R6 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R7 4.98873 0.00008 0.00000 0.00321 0.00321 4.99195 R8 2.08304 -0.00002 0.00000 -0.00008 -0.00008 2.08296 R9 2.81509 0.00005 0.00000 0.00019 0.00019 2.81528 R10 2.08301 0.00001 0.00000 -0.00006 -0.00006 2.08295 R11 2.81496 0.00008 0.00000 0.00018 0.00018 2.81514 R12 2.12400 -0.00006 0.00000 0.00011 0.00010 2.12411 R13 2.12821 0.00001 0.00000 -0.00004 -0.00004 2.12817 R14 2.87517 0.00038 0.00000 0.00130 0.00130 2.87647 R15 4.58186 -0.00014 0.00000 -0.00632 -0.00632 4.57554 R16 2.12813 0.00002 0.00000 -0.00003 -0.00003 2.12811 R17 2.12370 0.00007 0.00000 0.00039 0.00039 2.12409 R18 4.56832 -0.00003 0.00000 -0.00575 -0.00575 4.56257 R19 2.66446 -0.00036 0.00000 -0.00083 -0.00083 2.66363 R20 2.66467 -0.00040 0.00000 -0.00082 -0.00082 2.66385 R21 2.06476 -0.00003 0.00000 -0.00011 -0.00011 2.06465 R22 2.66484 -0.00012 0.00000 -0.00012 -0.00012 2.66472 R23 2.81260 -0.00018 0.00000 -0.00031 -0.00031 2.81229 R24 2.06505 -0.00010 0.00000 -0.00033 -0.00033 2.06472 R25 2.81246 -0.00007 0.00000 -0.00011 -0.00011 2.81234 R26 2.30636 -0.00004 0.00000 0.00007 0.00007 2.30643 R27 2.30647 -0.00014 0.00000 0.00000 0.00000 2.30647 A1 2.06130 0.00006 0.00000 0.00036 0.00036 2.06166 A2 2.10149 -0.00004 0.00000 -0.00024 -0.00024 2.10125 A3 2.10776 -0.00002 0.00000 -0.00003 -0.00003 2.10772 A4 2.06121 0.00006 0.00000 0.00022 0.00022 2.06143 A5 2.10131 -0.00003 0.00000 -0.00001 -0.00001 2.10130 A6 2.10793 -0.00003 0.00000 -0.00008 -0.00008 2.10785 A7 2.10262 0.00007 0.00000 0.00026 0.00026 2.10288 A8 2.08884 -0.00007 0.00000 0.00006 0.00006 2.08889 A9 2.02240 -0.00001 0.00000 -0.00031 -0.00031 2.02209 A10 2.10242 0.00005 0.00000 0.00020 0.00020 2.10262 A11 2.08973 -0.00008 0.00000 -0.00019 -0.00019 2.08954 A12 2.02187 0.00002 0.00000 0.00007 0.00007 2.02194 A13 1.92464 0.00003 0.00000 -0.00041 -0.00041 1.92423 A14 1.87265 0.00001 0.00000 0.00006 0.00006 1.87271 A15 1.98125 -0.00003 0.00000 0.00008 0.00008 1.98133 A16 1.85510 0.00001 0.00000 0.00004 0.00004 1.85514 A17 1.91996 -0.00004 0.00000 0.00053 0.00052 1.92049 A18 1.90528 0.00003 0.00000 -0.00030 -0.00030 1.90498 A19 1.86096 -0.00006 0.00000 0.00145 0.00145 1.86241 A20 1.98130 0.00001 0.00000 -0.00014 -0.00014 1.98117 A21 1.87326 -0.00003 0.00000 0.00017 0.00017 1.87344 A22 1.92419 0.00001 0.00000 -0.00060 -0.00061 1.92358 A23 1.90561 0.00002 0.00000 -0.00038 -0.00038 1.90523 A24 1.91956 -0.00004 0.00000 0.00105 0.00105 1.92060 A25 1.85499 0.00003 0.00000 -0.00013 -0.00013 1.85486 A26 1.86751 -0.00012 0.00000 -0.00070 -0.00070 1.86681 A27 1.88387 -0.00004 0.00000 -0.00037 -0.00037 1.88350 A28 2.19849 0.00002 0.00000 -0.00008 -0.00008 2.19840 A29 2.10148 0.00004 0.00000 0.00008 0.00008 2.10157 A30 1.86755 -0.00009 0.00000 -0.00021 -0.00021 1.86734 A31 2.19926 -0.00002 0.00000 -0.00014 -0.00014 2.19912 A32 1.86753 -0.00009 0.00000 -0.00041 -0.00041 1.86712 A33 2.10057 0.00009 0.00000 0.00051 0.00051 2.10108 A34 1.54278 0.00002 0.00000 -0.00406 -0.00406 1.53873 A35 1.60958 0.00007 0.00000 0.00105 0.00105 1.61063 A36 1.55755 -0.00010 0.00000 0.00170 0.00170 1.55925 A37 1.90286 0.00013 0.00000 0.00047 0.00047 1.90332 A38 2.02667 -0.00009 0.00000 -0.00033 -0.00033 2.02634 A39 2.35365 -0.00004 0.00000 -0.00014 -0.00014 2.35351 A40 1.54023 0.00001 0.00000 0.00270 0.00270 1.54294 A41 1.60785 0.00015 0.00000 0.00230 0.00229 1.61014 A42 1.56092 -0.00010 0.00000 -0.00412 -0.00412 1.55681 A43 1.90287 0.00009 0.00000 0.00051 0.00051 1.90337 A44 2.02658 -0.00008 0.00000 -0.00014 -0.00014 2.02644 A45 2.35374 -0.00001 0.00000 -0.00037 -0.00037 2.35337 D1 -0.00079 -0.00002 0.00000 0.00083 0.00083 0.00004 D2 2.97137 0.00000 0.00000 0.00167 0.00167 2.97304 D3 -2.97354 -0.00001 0.00000 0.00025 0.00025 -2.97329 D4 -0.00139 0.00001 0.00000 0.00109 0.00109 -0.00030 D5 -2.94937 0.00002 0.00000 -0.00020 -0.00020 -2.94957 D6 0.59925 0.00004 0.00000 -0.00043 -0.00043 0.59882 D7 0.02275 0.00001 0.00000 0.00036 0.00036 0.02311 D8 -2.71181 0.00003 0.00000 0.00013 0.00013 -2.71168 D9 2.94881 0.00000 0.00000 0.00030 0.00030 2.94911 D10 -0.60015 -0.00002 0.00000 0.00023 0.00023 -0.59992 D11 -0.02267 -0.00002 0.00000 -0.00055 -0.00055 -0.02323 D12 2.71155 -0.00005 0.00000 -0.00062 -0.00062 2.71093 D13 2.74043 -0.00004 0.00000 -0.00134 -0.00134 2.73909 D14 -1.52947 -0.00002 0.00000 -0.00148 -0.00148 -1.53094 D15 0.57706 0.00001 0.00000 -0.00177 -0.00177 0.57529 D16 -0.79044 -0.00005 0.00000 -0.00128 -0.00128 -0.79172 D17 1.22285 -0.00002 0.00000 -0.00142 -0.00142 1.22143 D18 -2.95381 0.00000 0.00000 -0.00171 -0.00171 -2.95552 D19 -0.57087 -0.00001 0.00000 -0.00093 -0.00093 -0.57180 D20 1.53653 0.00001 0.00000 -0.00136 -0.00136 1.53517 D21 -2.73339 0.00003 0.00000 -0.00174 -0.00174 -2.73513 D22 2.95962 0.00000 0.00000 -0.00118 -0.00118 2.95844 D23 -1.21617 0.00002 0.00000 -0.00162 -0.00162 -1.21778 D24 0.79710 0.00004 0.00000 -0.00199 -0.00199 0.79511 D25 -0.74151 0.00002 0.00000 0.00136 0.00136 -0.74014 D26 -2.76582 -0.00001 0.00000 0.00149 0.00148 -2.76433 D27 1.45687 -0.00002 0.00000 0.00155 0.00154 1.45841 D28 -0.00413 -0.00001 0.00000 0.00193 0.00193 -0.00220 D29 -2.09321 0.00000 0.00000 0.00206 0.00206 -2.09115 D30 2.16091 -0.00002 0.00000 0.00184 0.00184 2.16275 D31 -2.17003 0.00000 0.00000 0.00201 0.00201 -2.16803 D32 2.02407 0.00001 0.00000 0.00214 0.00214 2.02621 D33 -0.00500 -0.00001 0.00000 0.00192 0.00192 -0.00308 D34 2.08391 0.00000 0.00000 0.00184 0.00184 2.08575 D35 -0.00517 0.00002 0.00000 0.00197 0.00197 -0.00320 D36 -2.03423 -0.00001 0.00000 0.00175 0.00175 -2.03248 D37 -1.83177 -0.00002 0.00000 -0.00226 -0.00226 -1.83403 D38 0.07034 0.00010 0.00000 -0.00194 -0.00194 0.06839 D39 2.42410 0.00006 0.00000 -0.00199 -0.00199 2.42211 D40 0.73780 0.00009 0.00000 0.00415 0.00415 0.74195 D41 -1.46002 0.00010 0.00000 0.00401 0.00400 -1.45602 D42 2.76254 0.00008 0.00000 0.00398 0.00398 2.76652 D43 1.83440 0.00005 0.00000 -0.00427 -0.00426 1.83013 D44 -0.06767 -0.00004 0.00000 -0.00481 -0.00481 -0.07248 D45 -2.42162 -0.00003 0.00000 -0.00432 -0.00432 -2.42594 D46 1.61536 0.00012 0.00000 0.00081 0.00081 1.61617 D47 0.01319 0.00003 0.00000 0.00110 0.00110 0.01430 D48 -3.12553 0.00002 0.00000 0.00072 0.00072 -3.12481 D49 -1.61346 -0.00016 0.00000 -0.00347 -0.00347 -1.61693 D50 -0.01400 -0.00001 0.00000 -0.00012 -0.00012 -0.01412 D51 3.12492 -0.00006 0.00000 -0.00021 -0.00021 3.12470 D52 -0.00065 0.00001 0.00000 0.00111 0.00111 0.00046 D53 2.63653 -0.00002 0.00000 0.00118 0.00118 2.63771 D54 -2.63847 0.00007 0.00000 0.00150 0.00150 -2.63697 D55 -0.00129 0.00004 0.00000 0.00158 0.00158 0.00028 D56 2.04995 -0.00004 0.00000 0.00262 0.00263 2.05258 D57 -2.67871 0.00002 0.00000 -0.00129 -0.00129 -2.68000 D58 0.45925 0.00003 0.00000 -0.00081 -0.00081 0.45844 D59 -1.56180 -0.00010 0.00000 0.00221 0.00221 -1.55959 D60 -0.00727 -0.00005 0.00000 -0.00171 -0.00171 -0.00898 D61 3.13069 -0.00003 0.00000 -0.00123 -0.00123 3.12946 D62 1.56069 0.00004 0.00000 0.00271 0.00271 1.56340 D63 0.00945 -0.00002 0.00000 -0.00095 -0.00095 0.00850 D64 -3.12875 0.00004 0.00000 -0.00084 -0.00084 -3.12958 D65 -2.05110 -0.00002 0.00000 0.00258 0.00258 -2.04852 D66 2.68086 -0.00009 0.00000 -0.00109 -0.00109 2.67976 D67 -0.45734 -0.00002 0.00000 -0.00097 -0.00097 -0.45832 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.009032 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-2.625700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254641 0.683464 0.325507 2 6 0 1.264135 -0.712726 0.364280 3 6 0 0.076211 -1.385930 0.081618 4 6 0 0.057923 1.324021 0.006453 5 1 0 2.196264 1.248001 0.384846 6 1 0 2.213311 -1.260309 0.454221 7 1 0 0.075803 -2.476632 -0.077552 8 1 0 0.043201 2.404212 -0.212469 9 6 0 -1.225725 -0.788561 0.490974 10 1 0 -2.058288 -1.198008 -0.143559 11 1 0 -1.434159 -1.129273 1.543947 12 6 0 -1.236529 0.732934 0.447175 13 1 0 -1.453517 1.130875 1.478079 14 1 0 -2.072525 1.093411 -0.212058 15 8 0 -2.041167 -0.126446 -2.689522 16 6 0 0.117272 -0.793100 -2.005616 17 1 0 0.989876 -1.431495 -2.162839 18 6 0 0.104623 0.616403 -2.044916 19 1 0 0.965209 1.261229 -2.238235 20 8 0 -1.807635 2.095346 -2.694502 21 8 0 -1.767456 -2.340355 -2.571407 22 6 0 -1.236322 -1.251871 -2.420403 23 6 0 -1.257005 1.026717 -2.483587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396760 0.000000 3 C 2.393860 1.394369 0.000000 4 C 1.394360 2.394019 2.711054 0.000000 5 H 1.099490 2.171114 3.394726 2.172892 0.000000 6 H 2.171144 1.099486 2.172973 3.394842 2.509327 7 H 3.396810 2.172260 1.102256 3.801623 4.310807 8 H 2.172091 3.396855 3.801677 1.102251 2.515807 9 C 2.889022 2.494234 1.489784 2.519030 3.983573 10 H 3.838679 3.395865 2.154555 3.295677 4.935928 11 H 3.464139 2.974209 2.117899 3.257123 4.491650 12 C 2.494630 2.889658 2.519226 1.489707 3.471778 13 H 2.977031 3.467714 3.259520 2.118357 3.811794 14 H 3.395153 3.837655 3.294001 2.154005 4.313090 15 O 4.539681 4.538111 3.707938 3.711915 5.412639 16 C 2.984624 2.634039 2.170180 2.921325 3.768634 17 H 3.276433 2.641624 2.423726 3.628667 3.889186 18 C 2.635516 2.985847 2.921009 2.170488 3.267663 19 H 2.643928 3.280083 3.630356 2.421927 2.897624 20 O 4.526742 5.164997 4.834770 3.372003 5.121678 21 O 5.164170 4.523050 3.368765 4.837873 6.109567 22 C 4.182157 3.781194 2.828573 3.768278 5.089345 23 C 3.783807 4.182363 3.765449 2.831558 4.494657 6 7 8 9 10 6 H 0.000000 7 H 2.516180 0.000000 8 H 4.310750 4.882817 0.000000 9 C 3.471435 2.206078 3.506965 0.000000 10 H 4.313674 2.488691 4.170971 1.124029 0.000000 11 H 3.809030 2.593187 4.213443 1.126180 1.800538 12 C 3.984277 3.506974 2.205903 1.522163 2.180090 13 H 4.495739 4.215793 2.592200 2.170368 2.901578 14 H 4.934806 4.168766 2.488874 2.180170 2.292487 15 O 5.410115 4.102112 4.109089 3.349462 2.762330 16 C 3.265342 2.559967 3.666560 2.834894 2.892105 17 H 2.893976 2.505248 4.405994 3.516387 3.663784 18 C 3.770185 3.665818 2.560839 3.189747 3.403739 19 H 3.894256 4.408084 2.502046 4.055910 4.424596 20 O 6.110882 5.594529 3.111508 4.336219 4.173287 21 O 5.115411 3.104109 5.599462 3.475588 2.698886 22 C 4.490379 2.951384 4.458598 2.948031 2.421270 23 C 5.089626 4.454081 2.957364 3.484856 3.326739 11 12 13 14 15 11 H 0.000000 12 C 2.170203 0.000000 13 H 2.261191 1.126145 0.000000 14 H 2.903685 1.124020 1.800316 0.000000 15 O 4.392765 3.350350 4.392617 2.761678 0.000000 16 C 3.888361 3.190257 4.278456 3.401615 2.360299 17 H 4.439318 4.056329 5.078601 4.422555 3.341821 18 C 4.277286 2.832453 3.886383 2.885634 2.360457 19 H 5.077043 3.512574 4.436013 3.655322 3.341795 20 O 5.338736 3.471666 4.297212 2.690087 2.234037 21 O 4.302783 4.340372 5.342876 4.177361 2.233889 22 C 3.971176 3.487471 4.574146 3.328118 1.409532 23 C 4.571729 2.945521 3.967904 2.414408 1.409647 16 17 18 19 20 16 C 0.000000 17 H 1.092568 0.000000 18 C 1.410107 2.234158 0.000000 19 H 2.234586 2.693892 1.092602 0.000000 20 O 3.538778 4.532917 2.503191 2.931312 0.000000 21 O 2.503262 2.931866 3.538967 4.533196 4.437590 22 C 1.488199 2.248236 2.330144 3.345982 3.406668 23 C 2.329984 3.345767 1.488228 2.247983 1.220510 21 22 23 21 O 0.000000 22 C 1.220533 0.000000 23 C 3.406676 2.279558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307736 0.694535 -0.666040 2 6 0 2.305353 -0.702220 -0.663101 3 6 0 1.368966 -1.355948 0.136951 4 6 0 1.373748 1.355096 0.131185 5 1 0 2.916539 1.248223 -1.395195 6 1 0 2.912021 -1.261095 -1.390070 7 1 0 1.208094 -2.441726 0.036081 8 1 0 1.217278 2.441072 0.025689 9 6 0 0.966865 -0.757905 1.440837 10 1 0 -0.043507 -1.141539 1.749730 11 1 0 1.695307 -1.125903 2.216873 12 6 0 0.967938 0.764253 1.437114 13 1 0 1.694330 1.135285 2.213575 14 1 0 -0.042783 1.150931 1.740996 15 8 0 -2.079281 0.000513 0.272637 16 6 0 -0.292459 -0.705461 -1.098450 17 1 0 0.065829 -1.347477 -1.906627 18 6 0 -0.291952 0.704646 -1.099008 19 1 0 0.066247 1.346415 -1.907466 20 8 0 -1.885473 2.219258 0.097907 21 8 0 -1.887326 -2.218331 0.099023 22 6 0 -1.426307 -1.139586 -0.237833 23 6 0 -1.425340 1.139972 -0.238342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201571 0.8803521 0.6750842 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 470.5217660622 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) = -0.504186707624E-01 A.U. after 19 cycles Convg = 0.3499D-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 6 -0.000009139 0.000006823 0.000043531 2 6 0.000024972 0.000040845 0.000001926 3 6 -0.000024559 -0.000011363 -0.000019208 4 6 -0.000005777 -0.000009724 -0.000002380 5 1 0.000000034 0.000000165 0.000000394 6 1 -0.000000420 -0.000001039 0.000003451 7 1 0.000000837 0.000002016 0.000000448 8 1 0.000001242 -0.000001460 -0.000020401 9 6 -0.000015722 0.000041200 -0.000022816 10 1 0.000045253 0.000029821 -0.000046099 11 1 -0.000016509 -0.000006653 -0.000006332 12 6 -0.000007232 -0.000060413 -0.000014140 13 1 0.000021707 -0.000012847 0.000008535 14 1 -0.000045813 -0.000031183 0.000027524 15 8 -0.000049031 0.000077063 0.000091614 16 6 -0.000004932 0.000001579 0.000005174 17 1 -0.000001226 -0.000035140 0.000004949 18 6 0.000029042 0.000042345 -0.000006741 19 1 0.000011502 -0.000033824 -0.000029659 20 8 -0.000045574 0.000024819 -0.000012058 21 8 0.000001669 -0.000005913 0.000009985 22 6 0.000025429 -0.000050144 0.000023089 23 6 0.000064248 -0.000006972 -0.000040784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091614 RMS 0.000028922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083959 RMS 0.000020040 Search for a saddle point. Step number 28 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07761 0.00187 0.00875 0.01095 0.01350 Eigenvalues --- 0.01467 0.01869 0.02077 0.02259 0.02651 Eigenvalues --- 0.02870 0.02949 0.03274 0.03653 0.03920 Eigenvalues --- 0.04270 0.04495 0.04684 0.05816 0.06266 Eigenvalues --- 0.06440 0.07215 0.07793 0.08920 0.10261 Eigenvalues --- 0.10391 0.10457 0.11314 0.11485 0.12714 Eigenvalues --- 0.13688 0.14198 0.14781 0.17083 0.18425 Eigenvalues --- 0.20359 0.22819 0.22984 0.25366 0.25899 Eigenvalues --- 0.27726 0.30289 0.32696 0.34081 0.35174 Eigenvalues --- 0.35850 0.35950 0.36723 0.36822 0.37704 Eigenvalues --- 0.39502 0.41226 0.42390 0.44075 0.44673 Eigenvalues --- 0.49939 0.52136 0.56161 0.69762 0.72629 Eigenvalues --- 0.84595 1.20710 1.22940 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D53 D6 1 0.24004 -0.23766 -0.22500 0.20709 -0.20568 D57 R7 D58 D19 D54 1 -0.20205 0.19983 -0.19871 0.19094 -0.18878 RFO step: Lambda0=6.547210163D-09 Lambda=-7.13955095D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114831 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00001 0.00000 -0.00001 -0.00001 2.63948 R2 2.63496 -0.00001 0.00000 -0.00004 -0.00004 2.63492 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.99630 0.00000 0.00000 0.00281 0.00281 4.99911 R5 2.63498 0.00003 0.00000 0.00003 0.00003 2.63500 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 4.99195 0.00002 0.00000 0.00139 0.00139 4.99334 R8 2.08296 0.00000 0.00000 0.00002 0.00002 2.08298 R9 2.81528 0.00000 0.00000 0.00001 0.00001 2.81530 R10 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R11 2.81514 -0.00001 0.00000 -0.00001 -0.00001 2.81512 R12 2.12411 -0.00006 0.00000 0.00001 0.00001 2.12412 R13 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12816 R14 2.87647 -0.00007 0.00000 -0.00037 -0.00037 2.87611 R15 4.57554 -0.00008 0.00000 -0.00405 -0.00405 4.57149 R16 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R17 2.12409 -0.00001 0.00000 -0.00016 -0.00016 2.12393 R18 4.56257 0.00003 0.00000 -0.00271 -0.00271 4.55985 R19 2.66363 0.00005 0.00000 0.00024 0.00024 2.66387 R20 2.66385 -0.00002 0.00000 0.00021 0.00021 2.66406 R21 2.06465 0.00001 0.00000 0.00007 0.00007 2.06473 R22 2.66472 0.00003 0.00000 0.00003 0.00003 2.66474 R23 2.81229 0.00000 0.00000 0.00006 0.00006 2.81235 R24 2.06472 -0.00001 0.00000 0.00006 0.00006 2.06478 R25 2.81234 0.00004 0.00000 0.00005 0.00005 2.81240 R26 2.30643 0.00004 0.00000 -0.00002 -0.00002 2.30641 R27 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.06166 -0.00001 0.00000 -0.00015 -0.00015 2.06151 A2 2.10125 0.00000 0.00000 0.00006 0.00006 2.10131 A3 2.10772 0.00000 0.00000 0.00006 0.00006 2.10778 A4 2.06143 0.00000 0.00000 -0.00006 -0.00006 2.06137 A5 2.10130 0.00000 0.00000 0.00007 0.00007 2.10137 A6 2.10785 0.00000 0.00000 -0.00001 -0.00001 2.10784 A7 2.10288 0.00000 0.00000 -0.00005 -0.00005 2.10283 A8 2.08889 -0.00001 0.00000 0.00003 0.00003 2.08893 A9 2.02209 0.00001 0.00000 0.00005 0.00005 2.02214 A10 2.10262 0.00000 0.00000 -0.00001 -0.00001 2.10261 A11 2.08954 -0.00001 0.00000 -0.00014 -0.00014 2.08940 A12 2.02194 0.00001 0.00000 0.00009 0.00009 2.02203 A13 1.92423 0.00001 0.00000 0.00010 0.00010 1.92433 A14 1.87271 0.00001 0.00000 0.00006 0.00006 1.87277 A15 1.98133 0.00000 0.00000 0.00002 0.00002 1.98135 A16 1.85514 -0.00001 0.00000 0.00002 0.00002 1.85516 A17 1.92049 0.00000 0.00000 -0.00031 -0.00030 1.92018 A18 1.90498 0.00000 0.00000 0.00011 0.00011 1.90509 A19 1.86241 0.00000 0.00000 0.00082 0.00081 1.86322 A20 1.98117 0.00002 0.00000 -0.00007 -0.00007 1.98110 A21 1.87344 -0.00001 0.00000 -0.00005 -0.00005 1.87339 A22 1.92358 -0.00001 0.00000 -0.00001 -0.00001 1.92357 A23 1.90523 -0.00001 0.00000 -0.00001 -0.00001 1.90522 A24 1.92060 0.00000 0.00000 0.00005 0.00005 1.92066 A25 1.85486 0.00001 0.00000 0.00010 0.00010 1.85496 A26 1.86681 -0.00003 0.00000 -0.00047 -0.00047 1.86634 A27 1.88350 0.00001 0.00000 0.00009 0.00009 1.88359 A28 2.19840 0.00001 0.00000 0.00035 0.00035 2.19875 A29 2.10157 -0.00001 0.00000 -0.00016 -0.00016 2.10140 A30 1.86734 0.00000 0.00000 0.00014 0.00014 1.86748 A31 2.19912 -0.00002 0.00000 -0.00021 -0.00021 2.19891 A32 1.86712 0.00000 0.00000 0.00002 0.00002 1.86715 A33 2.10108 0.00002 0.00000 0.00026 0.00026 2.10134 A34 1.53873 -0.00002 0.00000 -0.00261 -0.00261 1.53612 A35 1.61063 0.00002 0.00000 0.00082 0.00082 1.61145 A36 1.55925 -0.00002 0.00000 0.00118 0.00118 1.56043 A37 1.90332 0.00000 0.00000 -0.00018 -0.00018 1.90315 A38 2.02634 0.00001 0.00000 0.00020 0.00020 2.02654 A39 2.35351 -0.00001 0.00000 -0.00002 -0.00002 2.35349 A40 1.54294 -0.00006 0.00000 0.00042 0.00042 1.54335 A41 1.61014 0.00004 0.00000 0.00125 0.00125 1.61139 A42 1.55681 0.00000 0.00000 -0.00202 -0.00202 1.55479 A43 1.90337 0.00000 0.00000 -0.00009 -0.00009 1.90329 A44 2.02644 -0.00003 0.00000 -0.00017 -0.00017 2.02627 A45 2.35337 0.00003 0.00000 0.00026 0.00026 2.35362 D1 0.00004 -0.00001 0.00000 0.00016 0.00016 0.00020 D2 2.97304 0.00000 0.00000 0.00015 0.00015 2.97319 D3 -2.97329 0.00000 0.00000 0.00035 0.00035 -2.97294 D4 -0.00030 0.00000 0.00000 0.00034 0.00034 0.00005 D5 -2.94957 0.00001 0.00000 0.00040 0.00040 -2.94918 D6 0.59882 0.00001 0.00000 0.00054 0.00054 0.59936 D7 0.02311 0.00000 0.00000 0.00020 0.00020 0.02331 D8 -2.71168 0.00000 0.00000 0.00034 0.00034 -2.71134 D9 2.94911 0.00000 0.00000 -0.00025 -0.00025 2.94885 D10 -0.59992 0.00000 0.00000 -0.00014 -0.00014 -0.60006 D11 -0.02323 0.00000 0.00000 -0.00025 -0.00025 -0.02348 D12 2.71093 0.00000 0.00000 -0.00014 -0.00014 2.71079 D13 2.73909 0.00000 0.00000 -0.00086 -0.00086 2.73823 D14 -1.53094 0.00000 0.00000 -0.00075 -0.00075 -1.53169 D15 0.57529 0.00000 0.00000 -0.00055 -0.00055 0.57474 D16 -0.79172 0.00000 0.00000 -0.00077 -0.00077 -0.79249 D17 1.22143 0.00000 0.00000 -0.00066 -0.00066 1.22077 D18 -2.95552 0.00000 0.00000 -0.00046 -0.00046 -2.95598 D19 -0.57180 -0.00001 0.00000 -0.00125 -0.00125 -0.57305 D20 1.53517 -0.00002 0.00000 -0.00135 -0.00135 1.53382 D21 -2.73513 -0.00002 0.00000 -0.00126 -0.00126 -2.73639 D22 2.95844 -0.00001 0.00000 -0.00109 -0.00109 2.95734 D23 -1.21778 -0.00001 0.00000 -0.00119 -0.00119 -1.21897 D24 0.79511 -0.00001 0.00000 -0.00110 -0.00110 0.79400 D25 -0.74014 0.00004 0.00000 0.00151 0.00151 -0.73863 D26 -2.76433 0.00002 0.00000 0.00137 0.00138 -2.76296 D27 1.45841 0.00003 0.00000 0.00139 0.00139 1.45980 D28 -0.00220 0.00000 0.00000 0.00115 0.00115 -0.00104 D29 -2.09115 0.00000 0.00000 0.00127 0.00127 -2.08988 D30 2.16275 -0.00001 0.00000 0.00113 0.00113 2.16388 D31 -2.16803 -0.00001 0.00000 0.00124 0.00124 -2.16679 D32 2.02621 0.00000 0.00000 0.00136 0.00136 2.02756 D33 -0.00308 -0.00001 0.00000 0.00121 0.00121 -0.00187 D34 2.08575 0.00001 0.00000 0.00133 0.00133 2.08708 D35 -0.00320 0.00001 0.00000 0.00144 0.00144 -0.00176 D36 -2.03248 0.00001 0.00000 0.00130 0.00130 -2.03118 D37 -1.83403 0.00002 0.00000 -0.00162 -0.00162 -1.83565 D38 0.06839 0.00001 0.00000 -0.00189 -0.00189 0.06650 D39 2.42211 0.00000 0.00000 -0.00184 -0.00184 2.42027 D40 0.74195 0.00001 0.00000 0.00104 0.00104 0.74299 D41 -1.45602 -0.00001 0.00000 0.00111 0.00111 -1.45491 D42 2.76652 0.00000 0.00000 0.00104 0.00104 2.76755 D43 1.83013 0.00002 0.00000 -0.00147 -0.00147 1.82866 D44 -0.07248 0.00003 0.00000 -0.00138 -0.00138 -0.07386 D45 -2.42594 -0.00001 0.00000 -0.00158 -0.00158 -2.42752 D46 1.61617 0.00003 0.00000 0.00070 0.00070 1.61686 D47 0.01430 0.00002 0.00000 0.00072 0.00072 0.01502 D48 -3.12481 0.00000 0.00000 0.00072 0.00072 -3.12409 D49 -1.61693 -0.00004 0.00000 -0.00181 -0.00181 -1.61874 D50 -0.01412 -0.00001 0.00000 -0.00035 -0.00035 -0.01446 D51 3.12470 -0.00001 0.00000 0.00023 0.00023 3.12493 D52 0.00046 0.00000 0.00000 0.00096 0.00096 0.00143 D53 2.63771 0.00001 0.00000 0.00120 0.00120 2.63891 D54 -2.63697 0.00000 0.00000 0.00037 0.00037 -2.63660 D55 0.00028 0.00001 0.00000 0.00060 0.00060 0.00089 D56 2.05258 -0.00001 0.00000 0.00092 0.00092 2.05350 D57 -2.68000 -0.00003 0.00000 -0.00157 -0.00157 -2.68156 D58 0.45844 0.00000 0.00000 -0.00156 -0.00156 0.45688 D59 -1.55959 0.00000 0.00000 0.00165 0.00165 -1.55794 D60 -0.00898 -0.00002 0.00000 -0.00084 -0.00084 -0.00982 D61 3.12946 0.00000 0.00000 -0.00084 -0.00084 3.12863 D62 1.56340 -0.00005 0.00000 0.00069 0.00069 1.56409 D63 0.00850 0.00000 0.00000 -0.00018 -0.00018 0.00832 D64 -3.12958 -0.00001 0.00000 -0.00091 -0.00091 -3.13049 D65 -2.04852 -0.00005 0.00000 0.00075 0.00075 -2.04777 D66 2.67976 0.00000 0.00000 -0.00012 -0.00012 2.67964 D67 -0.45832 -0.00001 0.00000 -0.00085 -0.00085 -0.45916 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005560 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-3.536189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254813 0.683403 0.325818 2 6 0 1.263890 -0.712781 0.364680 3 6 0 0.075913 -1.385600 0.081254 4 6 0 0.058365 1.324088 0.006106 5 1 0 2.196548 1.247727 0.385410 6 1 0 2.212817 -1.260690 0.455271 7 1 0 0.075328 -2.476284 -0.078099 8 1 0 0.043974 2.404193 -0.213290 9 6 0 -1.226110 -0.787892 0.489860 10 1 0 -2.058358 -1.196320 -0.145756 11 1 0 -1.435733 -1.129235 1.542384 12 6 0 -1.236247 0.733438 0.446920 13 1 0 -1.452610 1.130892 1.478149 14 1 0 -2.072196 1.094687 -0.211808 15 8 0 -2.041552 -0.127437 -2.687419 16 6 0 0.117962 -0.793142 -2.006055 17 1 0 0.990664 -1.431450 -2.163350 18 6 0 0.104663 0.616374 -2.045196 19 1 0 0.964931 1.261424 -2.239351 20 8 0 -1.809522 2.094486 -2.691560 21 8 0 -1.766032 -2.341485 -2.571409 22 6 0 -1.235666 -1.252681 -2.419998 23 6 0 -1.257704 1.026192 -2.482126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396754 0.000000 3 C 2.393824 1.394384 0.000000 4 C 1.394339 2.393888 2.710787 0.000000 5 H 1.099489 2.171144 3.394704 2.172907 0.000000 6 H 2.171181 1.099488 2.172983 3.394774 2.509442 7 H 3.396757 2.172252 1.102264 3.801343 4.310762 8 H 2.172070 3.396730 3.801357 1.102256 2.515836 9 C 2.889048 2.494276 1.489791 2.518800 3.983621 10 H 3.838339 3.395834 2.154639 3.294850 4.935557 11 H 3.464784 2.974624 2.117946 3.257496 4.492438 12 C 2.494504 2.889463 2.519086 1.489700 3.471650 13 H 2.976282 3.466744 3.258900 2.118321 3.811047 14 H 3.395171 3.837806 3.294250 2.153927 4.313034 15 O 4.539062 4.536947 3.705696 3.711018 5.412471 16 C 2.985004 2.634387 2.170169 2.921474 3.768921 17 H 3.276940 2.642361 2.424277 3.628872 3.889514 18 C 2.636105 2.986295 2.920704 2.170448 3.268399 19 H 2.645417 3.281438 3.630743 2.422367 2.899385 20 O 4.526133 5.164030 4.832635 3.370447 5.121849 21 O 5.164241 4.522580 3.367951 4.838227 6.109604 22 C 4.182154 3.780701 2.827395 3.768320 5.089444 23 C 3.783490 4.181718 3.763800 2.830561 4.494852 6 7 8 9 10 6 H 0.000000 7 H 2.516150 0.000000 8 H 4.310711 4.882450 0.000000 9 C 3.471449 2.206125 3.506700 0.000000 10 H 4.313736 2.489076 4.169899 1.124037 0.000000 11 H 3.809332 2.593031 4.213911 1.126172 1.800550 12 C 3.984051 3.506877 2.205962 1.521969 2.179702 13 H 4.494586 4.215237 2.592687 2.170196 2.901710 14 H 4.934991 4.169122 2.488571 2.179978 2.292002 15 O 5.409291 4.099612 4.108513 3.346080 2.757326 16 C 3.265754 2.559648 3.666393 2.834810 2.891303 17 H 2.894822 2.505552 4.405804 3.516785 3.663673 18 C 3.770944 3.665360 2.560442 3.188954 3.401822 19 H 3.896058 4.408272 2.501800 4.055730 4.423112 20 O 6.110562 5.592386 3.110175 4.332425 4.168026 21 O 5.114700 3.102479 5.599849 3.475131 2.698268 22 C 4.489908 2.949644 4.458673 2.946759 2.419126 23 C 5.089465 4.452377 2.956496 3.482039 3.322533 11 12 13 14 15 11 H 0.000000 12 C 2.170113 0.000000 13 H 2.261103 1.126152 0.000000 14 H 2.903120 1.123937 1.800321 0.000000 15 O 4.388833 3.348687 4.391151 2.761010 0.000000 16 C 3.888232 3.190833 4.278818 3.402942 2.360280 17 H 4.439729 4.057016 5.078947 4.423912 3.342070 18 C 4.276763 2.832382 3.886360 2.885968 2.360497 19 H 5.077397 3.512834 4.436366 3.655526 3.341951 20 O 5.334639 3.468595 4.294459 2.686590 2.234008 21 O 4.301388 4.341214 5.343647 4.179562 2.234140 22 C 3.969349 3.487676 4.574280 3.329568 1.409660 23 C 4.568833 2.943717 3.966450 2.412971 1.409759 16 17 18 19 20 16 C 0.000000 17 H 1.092605 0.000000 18 C 1.410122 2.234399 0.000000 19 H 2.234508 2.694069 1.092633 0.000000 20 O 3.538857 4.533461 2.503339 2.931906 0.000000 21 O 2.503283 2.931561 3.539115 4.533142 4.437811 22 C 1.488231 2.248192 2.330305 3.346040 3.406843 23 C 2.330039 3.346159 1.488256 2.248196 1.220498 21 22 23 21 O 0.000000 22 C 1.220537 0.000000 23 C 3.406996 2.279826 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308901 0.691355 -0.665938 2 6 0 2.304789 -0.705384 -0.661007 3 6 0 1.366654 -1.356743 0.138956 4 6 0 1.374898 1.354015 0.129487 5 1 0 2.918929 1.243305 -1.395386 6 1 0 2.911553 -1.266111 -1.386470 7 1 0 1.204368 -2.442430 0.039294 8 1 0 1.219491 2.439966 0.022127 9 6 0 0.963955 -0.756395 1.441604 10 1 0 -0.047660 -1.137502 1.749583 11 1 0 1.690547 -1.124919 2.219112 12 6 0 0.967808 0.765559 1.436087 13 1 0 1.694860 1.136169 2.212142 14 1 0 -0.042163 1.154470 1.739309 15 8 0 -2.078219 0.002329 0.272945 16 6 0 -0.292961 -0.706203 -1.098827 17 1 0 0.064992 -1.349457 -1.906218 18 6 0 -0.291128 0.703917 -1.100380 19 1 0 0.067311 1.344609 -1.909628 20 8 0 -1.882035 2.220777 0.097474 21 8 0 -1.889330 -2.217027 0.099273 22 6 0 -1.427052 -1.138866 -0.237738 23 6 0 -1.423458 1.140957 -0.239143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201193 0.8807724 0.6753275 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 470.5530505187 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) = -0.504189184117E-01 A.U. after 12 cycles Convg = 0.6685D-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 6 0.000024494 -0.000019604 0.000004984 2 6 0.000025325 0.000029853 -0.000007638 3 6 -0.000005273 -0.000050372 -0.000029258 4 6 -0.000006072 0.000059689 -0.000021855 5 1 -0.000001250 -0.000002087 0.000005617 6 1 -0.000001560 0.000002370 0.000000886 7 1 -0.000004623 0.000002700 0.000013759 8 1 -0.000004562 0.000000394 -0.000005409 9 6 -0.000029905 -0.000076019 -0.000020642 10 1 0.000036696 -0.000008918 -0.000023599 11 1 -0.000013089 -0.000011062 -0.000002281 12 6 0.000037119 0.000048587 0.000034031 13 1 0.000015986 0.000000953 0.000008481 14 1 -0.000100803 -0.000007327 0.000018718 15 8 0.000037278 0.000019130 0.000076219 16 6 -0.000039567 -0.000025643 0.000028240 17 1 -0.000011046 0.000011379 0.000011464 18 6 0.000019406 0.000022763 -0.000012402 19 1 -0.000018285 -0.000034274 -0.000006283 20 8 -0.000026756 0.000046973 -0.000037494 21 8 -0.000003647 0.000046529 0.000010217 22 6 0.000019811 0.000103365 -0.000004184 23 6 0.000050323 -0.000159379 -0.000041571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159379 RMS 0.000037401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095787 RMS 0.000022215 Search for a saddle point. Step number 29 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07755 0.00398 0.00614 0.01001 0.01171 Eigenvalues --- 0.01418 0.01710 0.02076 0.02261 0.02590 Eigenvalues --- 0.02782 0.02937 0.03306 0.03646 0.03901 Eigenvalues --- 0.04249 0.04473 0.04589 0.05805 0.06266 Eigenvalues --- 0.06441 0.07194 0.07780 0.08933 0.10264 Eigenvalues --- 0.10391 0.10460 0.11314 0.11485 0.12721 Eigenvalues --- 0.13614 0.14187 0.14789 0.17041 0.18354 Eigenvalues --- 0.20358 0.22815 0.23006 0.25372 0.25885 Eigenvalues --- 0.27738 0.30342 0.32695 0.34096 0.35174 Eigenvalues --- 0.35846 0.36008 0.36721 0.36799 0.37691 Eigenvalues --- 0.39436 0.41198 0.42377 0.44063 0.44670 Eigenvalues --- 0.49911 0.51952 0.56126 0.69691 0.72616 Eigenvalues --- 0.84619 1.20636 1.22934 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 D53 1 0.23945 -0.23585 -0.22105 -0.20990 0.20095 R7 D19 D54 D57 D58 1 0.19822 0.19625 -0.19063 -0.18976 -0.18443 RFO step: Lambda0=1.082012743D-08 Lambda=-1.03253163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128888 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00001 0.00000 0.00000 0.00000 2.63948 R2 2.63492 0.00004 0.00000 0.00018 0.00018 2.63510 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 4.99911 -0.00001 0.00000 -0.00082 -0.00082 4.99830 R5 2.63500 0.00005 0.00000 -0.00006 -0.00006 2.63494 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 R7 4.99334 -0.00001 0.00000 -0.00023 -0.00023 4.99311 R8 2.08298 0.00000 0.00000 -0.00005 -0.00005 2.08293 R9 2.81530 0.00002 0.00000 -0.00001 -0.00001 2.81528 R10 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R11 2.81512 0.00002 0.00000 0.00017 0.00017 2.81529 R12 2.12412 -0.00004 0.00000 -0.00003 -0.00003 2.12409 R13 2.12816 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87611 0.00007 0.00000 0.00044 0.00044 2.87655 R15 4.57149 -0.00005 0.00000 -0.00046 -0.00046 4.57103 R16 2.12812 0.00001 0.00000 -0.00002 -0.00002 2.12810 R17 2.12393 0.00006 0.00000 0.00029 0.00029 2.12423 R18 4.55985 0.00005 0.00000 0.00004 0.00004 4.55990 R19 2.66387 -0.00008 0.00000 -0.00013 -0.00013 2.66374 R20 2.66406 -0.00010 0.00000 -0.00039 -0.00039 2.66367 R21 2.06473 -0.00001 0.00000 -0.00016 -0.00016 2.06457 R22 2.66474 -0.00003 0.00000 0.00000 0.00000 2.66474 R23 2.81235 -0.00005 0.00000 -0.00023 -0.00023 2.81212 R24 2.06478 -0.00003 0.00000 -0.00010 -0.00010 2.06468 R25 2.81240 -0.00001 0.00000 -0.00009 -0.00009 2.81231 R26 2.30641 0.00006 0.00000 0.00007 0.00007 2.30648 R27 2.30648 -0.00004 0.00000 0.00001 0.00001 2.30649 A1 2.06151 0.00001 0.00000 0.00004 0.00004 2.06155 A2 2.10131 -0.00001 0.00000 -0.00002 -0.00002 2.10129 A3 2.10778 0.00000 0.00000 -0.00002 -0.00002 2.10777 A4 2.06137 0.00002 0.00000 0.00021 0.00021 2.06158 A5 2.10137 -0.00001 0.00000 -0.00013 -0.00013 2.10124 A6 2.10784 -0.00001 0.00000 -0.00006 -0.00006 2.10778 A7 2.10283 0.00002 0.00000 0.00007 0.00007 2.10290 A8 2.08893 -0.00002 0.00000 0.00003 0.00003 2.08896 A9 2.02214 0.00000 0.00000 -0.00003 -0.00003 2.02211 A10 2.10261 0.00002 0.00000 0.00016 0.00016 2.10277 A11 2.08940 -0.00003 0.00000 -0.00025 -0.00025 2.08915 A12 2.02203 0.00001 0.00000 -0.00007 -0.00007 2.02196 A13 1.92433 0.00002 0.00000 -0.00007 -0.00007 1.92427 A14 1.87277 0.00000 0.00000 0.00017 0.00017 1.87294 A15 1.98135 -0.00001 0.00000 -0.00006 -0.00006 1.98129 A16 1.85516 0.00000 0.00000 -0.00025 -0.00025 1.85491 A17 1.92018 -0.00002 0.00000 0.00014 0.00014 1.92033 A18 1.90509 0.00001 0.00000 0.00004 0.00004 1.90513 A19 1.86322 -0.00001 0.00000 -0.00010 -0.00011 1.86312 A20 1.98110 0.00002 0.00000 0.00011 0.00011 1.98121 A21 1.87339 -0.00001 0.00000 -0.00029 -0.00029 1.87310 A22 1.92357 0.00000 0.00000 0.00035 0.00036 1.92392 A23 1.90522 0.00000 0.00000 -0.00004 -0.00004 1.90519 A24 1.92066 -0.00002 0.00000 -0.00039 -0.00039 1.92027 A25 1.85496 0.00001 0.00000 0.00026 0.00026 1.85522 A26 1.86634 -0.00004 0.00000 -0.00059 -0.00059 1.86575 A27 1.88359 -0.00001 0.00000 -0.00017 -0.00017 1.88342 A28 2.19875 0.00000 0.00000 -0.00018 -0.00018 2.19857 A29 2.10140 0.00001 0.00000 0.00063 0.00063 2.10203 A30 1.86748 -0.00002 0.00000 -0.00019 -0.00019 1.86729 A31 2.19891 0.00000 0.00000 -0.00002 -0.00002 2.19889 A32 1.86715 -0.00002 0.00000 -0.00003 -0.00003 1.86712 A33 2.10134 0.00001 0.00000 -0.00002 -0.00002 2.10132 A34 1.53612 0.00002 0.00000 0.00020 0.00020 1.53632 A35 1.61145 0.00001 0.00000 0.00017 0.00017 1.61162 A36 1.56043 -0.00003 0.00000 -0.00021 -0.00021 1.56021 A37 1.90315 0.00003 0.00000 0.00022 0.00022 1.90337 A38 2.02654 -0.00003 0.00000 -0.00037 -0.00036 2.02618 A39 2.35349 0.00000 0.00000 0.00015 0.00015 2.35364 A40 1.54335 -0.00003 0.00000 -0.00343 -0.00343 1.53993 A41 1.61139 0.00002 0.00000 0.00072 0.00072 1.61211 A42 1.55479 0.00001 0.00000 0.00191 0.00191 1.55670 A43 1.90329 0.00002 0.00000 0.00012 0.00012 1.90341 A44 2.02627 -0.00002 0.00000 0.00016 0.00016 2.02643 A45 2.35362 0.00001 0.00000 -0.00028 -0.00028 2.35334 D1 0.00020 0.00000 0.00000 -0.00066 -0.00066 -0.00046 D2 2.97319 0.00000 0.00000 -0.00050 -0.00050 2.97269 D3 -2.97294 0.00000 0.00000 -0.00071 -0.00071 -2.97365 D4 0.00005 0.00000 0.00000 -0.00055 -0.00055 -0.00050 D5 -2.94918 0.00000 0.00000 -0.00015 -0.00015 -2.94932 D6 0.59936 0.00001 0.00000 0.00034 0.00034 0.59970 D7 0.02331 0.00000 0.00000 -0.00009 -0.00009 0.02322 D8 -2.71134 0.00001 0.00000 0.00039 0.00039 -2.71095 D9 2.94885 0.00000 0.00000 0.00034 0.00034 2.94919 D10 -0.60006 -0.00001 0.00000 0.00052 0.00052 -0.59954 D11 -0.02348 0.00000 0.00000 0.00018 0.00018 -0.02329 D12 2.71079 -0.00001 0.00000 0.00037 0.00037 2.71116 D13 2.73823 -0.00001 0.00000 -0.00011 -0.00011 2.73812 D14 -1.53169 -0.00001 0.00000 -0.00035 -0.00035 -1.53204 D15 0.57474 0.00000 0.00000 -0.00021 -0.00021 0.57453 D16 -0.79249 -0.00002 0.00000 0.00008 0.00008 -0.79241 D17 1.22077 -0.00001 0.00000 -0.00015 -0.00015 1.22062 D18 -2.95598 0.00000 0.00000 -0.00002 -0.00002 -2.95600 D19 -0.57305 -0.00001 0.00000 0.00003 0.00003 -0.57302 D20 1.53382 0.00000 0.00000 -0.00014 -0.00014 1.53368 D21 -2.73639 0.00000 0.00000 0.00019 0.00019 -2.73620 D22 2.95734 -0.00001 0.00000 0.00044 0.00044 2.95778 D23 -1.21897 0.00000 0.00000 0.00027 0.00027 -1.21870 D24 0.79400 0.00000 0.00000 0.00060 0.00060 0.79460 D25 -0.73863 0.00001 0.00000 -0.00185 -0.00185 -0.74048 D26 -2.76296 0.00000 0.00000 -0.00188 -0.00188 -2.76484 D27 1.45980 0.00000 0.00000 -0.00187 -0.00187 1.45794 D28 -0.00104 0.00000 0.00000 -0.00004 -0.00004 -0.00108 D29 -2.08988 0.00001 0.00000 0.00028 0.00028 -2.08960 D30 2.16388 0.00000 0.00000 0.00021 0.00021 2.16409 D31 -2.16679 0.00000 0.00000 -0.00002 -0.00002 -2.16681 D32 2.02756 0.00000 0.00000 0.00029 0.00029 2.02786 D33 -0.00187 0.00000 0.00000 0.00022 0.00022 -0.00164 D34 2.08708 0.00000 0.00000 0.00017 0.00017 2.08725 D35 -0.00176 0.00001 0.00000 0.00049 0.00049 -0.00127 D36 -2.03118 0.00000 0.00000 0.00042 0.00042 -2.03076 D37 -1.83565 -0.00001 0.00000 0.00221 0.00221 -1.83344 D38 0.06650 0.00002 0.00000 0.00243 0.00243 0.06893 D39 2.42027 0.00002 0.00000 0.00257 0.00257 2.42284 D40 0.74299 0.00002 0.00000 -0.00195 -0.00195 0.74105 D41 -1.45491 0.00001 0.00000 -0.00207 -0.00207 -1.45698 D42 2.76755 0.00001 0.00000 -0.00197 -0.00196 2.76559 D43 1.82866 0.00003 0.00000 0.00251 0.00251 1.83117 D44 -0.07386 0.00001 0.00000 0.00251 0.00251 -0.07135 D45 -2.42752 0.00001 0.00000 0.00270 0.00270 -2.42481 D46 1.61686 0.00003 0.00000 0.00268 0.00268 1.61955 D47 0.01502 0.00002 0.00000 0.00244 0.00244 0.01746 D48 -3.12409 0.00001 0.00000 0.00256 0.00256 -3.12153 D49 -1.61874 -0.00003 0.00000 -0.00201 -0.00201 -1.62075 D50 -0.01446 -0.00001 0.00000 -0.00243 -0.00243 -0.01690 D51 3.12493 -0.00002 0.00000 -0.00245 -0.00245 3.12248 D52 0.00143 0.00000 0.00000 0.00083 0.00083 0.00225 D53 2.63891 -0.00001 0.00000 0.00070 0.00070 2.63961 D54 -2.63660 0.00001 0.00000 0.00013 0.00013 -2.63646 D55 0.00089 0.00001 0.00000 0.00001 0.00001 0.00089 D56 2.05350 -0.00002 0.00000 -0.00217 -0.00217 2.05133 D57 -2.68156 0.00000 0.00000 -0.00189 -0.00189 -2.68345 D58 0.45688 0.00001 0.00000 -0.00205 -0.00205 0.45483 D59 -1.55794 -0.00004 0.00000 -0.00178 -0.00178 -1.55972 D60 -0.00982 -0.00001 0.00000 -0.00150 -0.00150 -0.01132 D61 3.12863 -0.00001 0.00000 -0.00166 -0.00166 3.12696 D62 1.56409 -0.00001 0.00000 -0.00188 -0.00188 1.56221 D63 0.00832 0.00001 0.00000 0.00149 0.00149 0.00981 D64 -3.13049 0.00002 0.00000 0.00152 0.00152 -3.12897 D65 -2.04777 -0.00003 0.00000 -0.00200 -0.00200 -2.04977 D66 2.67964 -0.00001 0.00000 0.00137 0.00137 2.68102 D67 -0.45916 0.00000 0.00000 0.00140 0.00140 -0.45776 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005156 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-5.109004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254333 0.683848 0.325415 2 6 0 1.264126 -0.712322 0.364604 3 6 0 0.076532 -1.386049 0.081891 4 6 0 0.057571 1.323931 0.005257 5 1 0 2.195761 1.248658 0.385146 6 1 0 2.213427 -1.259606 0.455077 7 1 0 0.076531 -2.476797 -0.076837 8 1 0 0.042520 2.403994 -0.214275 9 6 0 -1.225795 -0.788867 0.490269 10 1 0 -2.057810 -1.198232 -0.145018 11 1 0 -1.435378 -1.129770 1.542942 12 6 0 -1.236728 0.732666 0.446462 13 1 0 -1.452930 1.130553 1.477549 14 1 0 -2.073281 1.092744 -0.212403 15 8 0 -2.042064 -0.125555 -2.685094 16 6 0 0.117534 -0.793400 -2.006005 17 1 0 0.989788 -1.432297 -2.162809 18 6 0 0.105515 0.616120 -2.045336 19 1 0 0.966278 1.260308 -2.239866 20 8 0 -1.806793 2.095976 -2.692670 21 8 0 -1.767888 -2.339620 -2.572242 22 6 0 -1.236569 -1.251448 -2.419602 23 6 0 -1.256541 1.027071 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396754 0.000000 3 C 2.393949 1.394350 0.000000 4 C 1.394434 2.393999 2.711130 0.000000 5 H 1.099484 2.171131 3.394816 2.172979 0.000000 6 H 2.171103 1.099490 2.172919 3.394808 2.509301 7 H 3.396866 2.172239 1.102237 3.801662 4.310867 8 H 2.172248 3.396889 3.801750 1.102251 2.516059 9 C 2.889135 2.494265 1.489783 2.519163 3.983667 10 H 3.838466 3.395744 2.154571 3.295258 4.935707 11 H 3.464985 2.974905 2.118070 3.257917 4.492502 12 C 2.494478 2.889457 2.519230 1.489788 3.471597 13 H 2.975942 3.466588 3.258896 2.118173 3.810543 14 H 3.395506 3.837901 3.294347 2.154381 4.313478 15 O 4.537018 4.536061 3.705874 3.707758 5.410545 16 C 2.984977 2.634584 2.170766 2.920934 3.769168 17 H 3.277089 2.642241 2.423810 3.628543 3.890239 18 C 2.635305 2.985791 2.921407 2.169844 3.267487 19 H 2.644986 3.280739 3.631172 2.422885 2.898698 20 O 4.524758 5.163720 4.834212 3.369082 5.119701 21 O 5.164455 4.523966 3.369808 4.837087 6.110024 22 C 4.181517 3.780997 2.828396 3.766606 5.089011 23 C 3.782060 4.181210 3.764820 2.828703 4.493119 6 7 8 9 10 6 H 0.000000 7 H 2.516110 0.000000 8 H 4.310782 4.882845 0.000000 9 C 3.471467 2.206076 3.507045 0.000000 10 H 4.313623 2.488933 4.170398 1.124019 0.000000 11 H 3.809736 2.593075 4.214200 1.126171 1.800366 12 C 3.984068 3.507014 2.205989 1.522202 2.179998 13 H 4.494496 4.215252 2.592353 2.170365 2.902042 14 H 4.935074 4.169136 2.489176 2.180009 2.292019 15 O 5.408878 4.101194 4.104761 3.345027 2.757330 16 C 3.266043 2.560702 3.665959 2.834772 2.891242 17 H 2.894899 2.505254 4.405818 3.515911 3.662529 18 C 3.770107 3.666328 2.559931 3.189932 3.403388 19 H 3.894620 4.408661 2.502872 4.056838 4.424694 20 O 6.109862 5.594618 3.107616 4.334856 4.171972 21 O 5.116832 3.106082 5.598166 3.475295 2.697821 22 C 4.490693 2.951993 4.456658 2.946429 2.418884 23 C 5.088822 4.454108 2.954005 3.483256 3.324993 11 12 13 14 15 11 H 0.000000 12 C 2.170345 0.000000 13 H 2.261337 1.126143 0.000000 14 H 2.903055 1.124091 1.800612 0.000000 15 O 4.387802 3.345408 4.387765 2.756706 0.000000 16 C 3.888406 3.190219 4.278212 3.402090 2.360306 17 H 4.439092 4.056197 5.078118 4.422930 3.342527 18 C 4.277642 2.832712 3.886401 2.886860 2.360396 19 H 5.078391 3.513972 4.437181 3.657541 3.342001 20 O 5.337021 3.469545 4.295112 2.688720 2.233968 21 O 4.302214 4.339775 5.342482 4.176509 2.233829 22 C 3.969394 3.485833 4.572585 3.326718 1.409590 23 C 4.569930 2.943310 3.965786 2.412993 1.409551 16 17 18 19 20 16 C 0.000000 17 H 1.092522 0.000000 18 C 1.410120 2.234223 0.000000 19 H 2.234451 2.693810 1.092581 0.000000 20 O 3.538791 4.533247 2.503185 2.931433 0.000000 21 O 2.503246 2.931834 3.538879 4.532728 4.437401 22 C 1.488109 2.248404 2.330038 3.345708 3.406607 23 C 2.329976 3.346099 1.488210 2.248102 1.220537 21 22 23 21 O 0.000000 22 C 1.220539 0.000000 23 C 3.406497 2.279461 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307571 0.694555 -0.664913 2 6 0 2.305563 -0.702195 -0.662025 3 6 0 1.368860 -1.356384 0.137248 4 6 0 1.372322 1.354737 0.131276 5 1 0 2.916995 1.248472 -1.393365 6 1 0 2.913044 -1.260821 -1.388511 7 1 0 1.208526 -2.442204 0.036185 8 1 0 1.215318 2.440625 0.025656 9 6 0 0.965156 -0.758502 1.440710 10 1 0 -0.045697 -1.141950 1.748218 11 1 0 1.692272 -1.126768 2.217849 12 6 0 0.966299 0.763696 1.437141 13 1 0 1.692953 1.134565 2.213432 14 1 0 -0.044566 1.150058 1.741211 15 8 0 -2.076610 0.001313 0.274716 16 6 0 -0.292481 -0.705855 -1.099272 17 1 0 0.066261 -1.348387 -1.906774 18 6 0 -0.291498 0.704264 -1.100313 19 1 0 0.066253 1.345421 -1.909427 20 8 0 -1.883619 2.219841 0.097234 21 8 0 -1.888812 -2.217557 0.097693 22 6 0 -1.426093 -1.139204 -0.238110 23 6 0 -1.423870 1.140256 -0.238678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201037 0.8809084 0.6754525 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 470.5664337932 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) = -0.504192621875E-01 A.U. after 11 cycles Convg = 0.5416D-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 6 -0.000033064 0.000009945 -0.000007475 2 6 0.000029861 0.000028673 0.000020030 3 6 -0.000036037 0.000030891 -0.000011907 4 6 0.000002397 -0.000041145 0.000023380 5 1 0.000000697 0.000000438 -0.000005550 6 1 0.000001090 -0.000001796 0.000005988 7 1 0.000003338 -0.000000956 -0.000012806 8 1 0.000005573 0.000000008 -0.000004264 9 6 -0.000005705 0.000058274 -0.000016075 10 1 0.000026850 0.000014020 -0.000039266 11 1 0.000007082 0.000006143 0.000001167 12 6 0.000004950 -0.000079631 -0.000020203 13 1 -0.000007149 -0.000006925 -0.000003164 14 1 0.000000170 -0.000012760 0.000080897 15 8 -0.000027722 0.000026199 -0.000051599 16 6 0.000003451 0.000014232 0.000036522 17 1 0.000002666 -0.000040753 -0.000031793 18 6 0.000019218 0.000016199 0.000001685 19 1 0.000017981 -0.000009383 0.000005710 20 8 -0.000025523 0.000014681 -0.000017042 21 8 0.000005872 -0.000012807 0.000034813 22 6 -0.000017949 -0.000100998 0.000036262 23 6 0.000021954 0.000087454 -0.000025310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100998 RMS 0.000029666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082885 RMS 0.000019071 Search for a saddle point. Step number 30 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07767 0.00379 0.00695 0.00940 0.01133 Eigenvalues --- 0.01414 0.01662 0.02077 0.02267 0.02589 Eigenvalues --- 0.02755 0.02944 0.03357 0.03643 0.03906 Eigenvalues --- 0.04244 0.04471 0.04572 0.05797 0.06261 Eigenvalues --- 0.06444 0.07154 0.07783 0.08927 0.10272 Eigenvalues --- 0.10396 0.10459 0.11313 0.11486 0.12723 Eigenvalues --- 0.13591 0.14165 0.14796 0.17088 0.18346 Eigenvalues --- 0.20351 0.22821 0.23042 0.25389 0.25913 Eigenvalues --- 0.27777 0.30436 0.32697 0.34123 0.35174 Eigenvalues --- 0.35843 0.36106 0.36720 0.36796 0.37696 Eigenvalues --- 0.39431 0.41204 0.42379 0.44071 0.44668 Eigenvalues --- 0.49913 0.51856 0.56122 0.69696 0.72626 Eigenvalues --- 0.84662 1.20635 1.22932 Eigenvectors required to have negative eigenvalues: D10 D15 D56 D6 R7 1 0.23852 -0.23456 -0.21717 -0.21123 0.20032 D53 D19 D54 D57 D65 1 0.19796 0.19779 -0.19103 -0.18737 0.18560 RFO step: Lambda0=3.017968271D-09 Lambda=-2.58687496D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030174 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00003 0.00000 -0.00002 -0.00002 2.63947 R2 2.63510 -0.00004 0.00000 -0.00004 -0.00004 2.63505 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.99830 -0.00002 0.00000 -0.00108 -0.00108 4.99722 R5 2.63494 0.00002 0.00000 0.00001 0.00001 2.63495 R6 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R7 4.99311 0.00002 0.00000 0.00006 0.00006 4.99317 R8 2.08293 0.00000 0.00000 0.00002 0.00002 2.08294 R9 2.81528 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R10 2.08295 0.00000 0.00000 0.00001 0.00001 2.08297 R11 2.81529 -0.00002 0.00000 -0.00006 -0.00006 2.81523 R12 2.12409 -0.00001 0.00000 0.00004 0.00004 2.12412 R13 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R14 2.87655 -0.00008 0.00000 -0.00025 -0.00025 2.87629 R15 4.57103 -0.00006 0.00000 0.00075 0.00075 4.57178 R16 2.12810 0.00000 0.00000 0.00002 0.00002 2.12812 R17 2.12423 -0.00002 0.00000 -0.00015 -0.00015 2.12407 R18 4.55990 0.00007 0.00000 0.00134 0.00134 4.56123 R19 2.66374 0.00007 0.00000 0.00014 0.00014 2.66388 R20 2.66367 0.00005 0.00000 0.00014 0.00014 2.66380 R21 2.06457 0.00003 0.00000 0.00003 0.00003 2.06459 R22 2.66474 0.00004 0.00000 0.00000 0.00000 2.66474 R23 2.81212 0.00001 0.00000 0.00010 0.00010 2.81222 R24 2.06468 0.00001 0.00000 0.00006 0.00006 2.06474 R25 2.81231 0.00005 0.00000 0.00003 0.00003 2.81234 R26 2.30648 0.00003 0.00000 -0.00002 -0.00002 2.30646 R27 2.30649 0.00000 0.00000 0.00001 0.00001 2.30649 A1 2.06155 -0.00001 0.00000 -0.00005 -0.00005 2.06151 A2 2.10129 0.00000 0.00000 0.00002 0.00002 2.10132 A3 2.10777 0.00000 0.00000 0.00001 0.00001 2.10778 A4 2.06158 -0.00002 0.00000 -0.00006 -0.00006 2.06152 A5 2.10124 0.00001 0.00000 0.00004 0.00004 2.10128 A6 2.10778 0.00001 0.00000 0.00001 0.00001 2.10780 A7 2.10290 -0.00001 0.00000 -0.00004 -0.00004 2.10286 A8 2.08896 0.00001 0.00000 0.00001 0.00001 2.08897 A9 2.02211 0.00000 0.00000 0.00004 0.00004 2.02215 A10 2.10277 -0.00002 0.00000 -0.00005 -0.00005 2.10272 A11 2.08915 0.00002 0.00000 0.00007 0.00007 2.08922 A12 2.02196 0.00000 0.00000 0.00004 0.00004 2.02200 A13 1.92427 0.00000 0.00000 0.00004 0.00004 1.92430 A14 1.87294 0.00001 0.00000 -0.00001 -0.00001 1.87294 A15 1.98129 -0.00001 0.00000 -0.00002 -0.00002 1.98127 A16 1.85491 0.00000 0.00000 0.00001 0.00001 1.85492 A17 1.92033 0.00001 0.00000 -0.00003 -0.00003 1.92029 A18 1.90513 -0.00001 0.00000 0.00001 0.00001 1.90514 A19 1.86312 0.00001 0.00000 -0.00011 -0.00011 1.86300 A20 1.98121 0.00001 0.00000 0.00002 0.00002 1.98123 A21 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A22 1.92392 -0.00001 0.00000 0.00008 0.00008 1.92400 A23 1.90519 0.00000 0.00000 -0.00001 -0.00001 1.90518 A24 1.92027 0.00001 0.00000 0.00000 0.00000 1.92027 A25 1.85522 0.00000 0.00000 -0.00010 -0.00010 1.85512 A26 1.86575 0.00000 0.00000 -0.00012 -0.00012 1.86563 A27 1.88342 0.00001 0.00000 0.00008 0.00008 1.88350 A28 2.19857 0.00002 0.00000 0.00023 0.00023 2.19880 A29 2.10203 -0.00003 0.00000 -0.00026 -0.00026 2.10177 A30 1.86729 0.00002 0.00000 0.00004 0.00004 1.86733 A31 2.19889 -0.00001 0.00000 -0.00004 -0.00004 2.19885 A32 1.86712 0.00001 0.00000 0.00008 0.00008 1.86720 A33 2.10132 0.00000 0.00000 0.00007 0.00007 2.10139 A34 1.53632 0.00000 0.00000 0.00074 0.00074 1.53706 A35 1.61162 -0.00001 0.00000 -0.00015 -0.00015 1.61147 A36 1.56021 -0.00001 0.00000 -0.00035 -0.00035 1.55987 A37 1.90337 -0.00002 0.00000 -0.00010 -0.00010 1.90327 A38 2.02618 0.00003 0.00000 0.00016 0.00016 2.02633 A39 2.35364 -0.00001 0.00000 -0.00006 -0.00006 2.35358 A40 1.53993 -0.00002 0.00000 0.00004 0.00004 1.53997 A41 1.61211 0.00000 0.00000 -0.00023 -0.00023 1.61188 A42 1.55670 0.00003 0.00000 0.00008 0.00008 1.55678 A43 1.90341 -0.00002 0.00000 -0.00009 -0.00009 1.90332 A44 2.02643 -0.00001 0.00000 -0.00008 -0.00008 2.02635 A45 2.35334 0.00003 0.00000 0.00017 0.00017 2.35351 D1 -0.00046 0.00000 0.00000 0.00005 0.00005 -0.00041 D2 2.97269 0.00000 0.00000 0.00001 0.00001 2.97270 D3 -2.97365 0.00000 0.00000 0.00014 0.00014 -2.97351 D4 -0.00050 0.00000 0.00000 0.00010 0.00010 -0.00040 D5 -2.94932 0.00000 0.00000 0.00010 0.00010 -2.94922 D6 0.59970 0.00000 0.00000 -0.00007 -0.00007 0.59963 D7 0.02322 0.00000 0.00000 0.00002 0.00002 0.02323 D8 -2.71095 0.00000 0.00000 -0.00015 -0.00015 -2.71110 D9 2.94919 0.00000 0.00000 -0.00014 -0.00014 2.94905 D10 -0.59954 0.00000 0.00000 -0.00011 -0.00011 -0.59965 D11 -0.02329 0.00000 0.00000 -0.00011 -0.00011 -0.02340 D12 2.71116 0.00000 0.00000 -0.00007 -0.00007 2.71108 D13 2.73812 0.00001 0.00000 0.00017 0.00017 2.73829 D14 -1.53204 0.00001 0.00000 0.00020 0.00020 -1.53184 D15 0.57453 0.00000 0.00000 0.00020 0.00020 0.57473 D16 -0.79241 0.00001 0.00000 0.00019 0.00019 -0.79222 D17 1.22062 0.00001 0.00000 0.00022 0.00022 1.22083 D18 -2.95600 0.00000 0.00000 0.00021 0.00021 -2.95579 D19 -0.57302 0.00000 0.00000 0.00012 0.00012 -0.57290 D20 1.53368 0.00000 0.00000 0.00012 0.00012 1.53380 D21 -2.73620 -0.00001 0.00000 0.00004 0.00004 -2.73616 D22 2.95778 0.00000 0.00000 -0.00002 -0.00002 2.95776 D23 -1.21870 0.00000 0.00000 -0.00002 -0.00002 -1.21872 D24 0.79460 -0.00001 0.00000 -0.00010 -0.00010 0.79451 D25 -0.74048 0.00004 0.00000 -0.00005 -0.00005 -0.74053 D26 -2.76484 0.00002 0.00000 -0.00007 -0.00007 -2.76491 D27 1.45794 0.00003 0.00000 -0.00007 -0.00007 1.45787 D28 -0.00108 -0.00001 0.00000 -0.00019 -0.00019 -0.00127 D29 -2.08960 -0.00001 0.00000 -0.00019 -0.00019 -2.08979 D30 2.16409 0.00000 0.00000 -0.00007 -0.00007 2.16402 D31 -2.16681 -0.00001 0.00000 -0.00020 -0.00020 -2.16701 D32 2.02786 -0.00001 0.00000 -0.00020 -0.00020 2.02765 D33 -0.00164 0.00000 0.00000 -0.00008 -0.00008 -0.00172 D34 2.08725 0.00000 0.00000 -0.00020 -0.00020 2.08705 D35 -0.00127 0.00000 0.00000 -0.00021 -0.00021 -0.00147 D36 -2.03076 0.00000 0.00000 -0.00008 -0.00008 -2.03085 D37 -1.83344 0.00002 0.00000 0.00030 0.00030 -1.83314 D38 0.06893 0.00000 0.00000 0.00023 0.00023 0.06916 D39 2.42284 -0.00001 0.00000 0.00015 0.00015 2.42299 D40 0.74105 0.00001 0.00000 -0.00027 -0.00027 0.74078 D41 -1.45698 0.00000 0.00000 -0.00035 -0.00035 -1.45733 D42 2.76559 0.00000 0.00000 -0.00028 -0.00028 2.76531 D43 1.83117 0.00000 0.00000 0.00038 0.00038 1.83156 D44 -0.07135 0.00002 0.00000 0.00047 0.00047 -0.07088 D45 -2.42481 -0.00001 0.00000 0.00030 0.00030 -2.42452 D46 1.61955 -0.00001 0.00000 -0.00055 -0.00055 1.61899 D47 0.01746 -0.00001 0.00000 -0.00065 -0.00065 0.01680 D48 -3.12153 -0.00002 0.00000 -0.00058 -0.00058 -3.12211 D49 -1.62075 0.00002 0.00000 0.00078 0.00078 -1.61997 D50 -0.01690 0.00001 0.00000 0.00055 0.00055 -0.01634 D51 3.12248 0.00001 0.00000 0.00066 0.00066 3.12314 D52 0.00225 -0.00001 0.00000 -0.00046 -0.00046 0.00180 D53 2.63961 0.00000 0.00000 -0.00022 -0.00022 2.63939 D54 -2.63646 -0.00001 0.00000 -0.00040 -0.00040 -2.63686 D55 0.00089 0.00000 0.00000 -0.00016 -0.00016 0.00073 D56 2.05133 -0.00001 0.00000 -0.00033 -0.00033 2.05100 D57 -2.68345 -0.00001 0.00000 0.00040 0.00040 -2.68305 D58 0.45483 0.00001 0.00000 0.00031 0.00031 0.45514 D59 -1.55972 0.00000 0.00000 -0.00022 -0.00022 -1.55995 D60 -0.01132 0.00000 0.00000 0.00051 0.00051 -0.01082 D61 3.12696 0.00002 0.00000 0.00042 0.00042 3.12738 D62 1.56221 -0.00004 0.00000 -0.00028 -0.00028 1.56193 D63 0.00981 -0.00001 0.00000 -0.00024 -0.00024 0.00958 D64 -3.12897 0.00000 0.00000 -0.00038 -0.00038 -3.12935 D65 -2.04977 -0.00003 0.00000 -0.00009 -0.00009 -2.04987 D66 2.68102 -0.00001 0.00000 -0.00005 -0.00005 2.68096 D67 -0.45776 0.00000 0.00000 -0.00020 -0.00020 -0.45796 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.278355D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,19) 2.645 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,17) 2.6422 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1023 -DE/DX = 0.0 ! ! R11 R(4,12) 1.4898 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5222 -DE/DX = -0.0001 ! ! R15 R(10,22) 2.4189 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1241 -DE/DX = 0.0 ! ! R18 R(14,23) 2.413 -DE/DX = 0.0001 ! ! R19 R(15,22) 1.4096 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4096 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.0925 -DE/DX = 0.0 ! ! R22 R(16,18) 1.4101 -DE/DX = 0.0 ! ! R23 R(16,22) 1.4881 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0926 -DE/DX = 0.0 ! ! R25 R(18,23) 1.4882 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 -DE/DX = 0.0 ! ! R27 R(21,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1183 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3953 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7661 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1201 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3921 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7671 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.4872 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.6885 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.8584 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.4798 -DE/DX = 0.0 ! ! A11 A(1,4,12) 119.6994 -DE/DX = 0.0 ! ! A12 A(8,4,12) 115.8496 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.2523 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.3118 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.5198 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2784 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.0266 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1559 -DE/DX = 0.0 ! ! A19 A(9,10,22) 106.7488 -DE/DX = 0.0 ! ! A20 A(4,12,9) 113.5149 -DE/DX = 0.0 ! ! A21 A(4,12,13) 107.3209 -DE/DX = 0.0 ! ! A22 A(4,12,14) 110.2327 -DE/DX = 0.0 ! ! A23 A(9,12,13) 109.1591 -DE/DX = 0.0 ! ! A24 A(9,12,14) 110.0232 -DE/DX = 0.0 ! ! A25 A(13,12,14) 106.2962 -DE/DX = 0.0 ! ! A26 A(12,14,23) 106.8993 -DE/DX = 0.0 ! ! A27 A(22,15,23) 107.9121 -DE/DX = 0.0 ! ! A28 A(17,16,18) 125.9688 -DE/DX = 0.0 ! ! A29 A(17,16,22) 120.4375 -DE/DX = 0.0 ! ! A30 A(18,16,22) 106.9877 -DE/DX = 0.0 ! ! A31 A(16,18,19) 125.987 -DE/DX = 0.0 ! ! A32 A(16,18,23) 106.9781 -DE/DX = 0.0 ! ! A33 A(19,18,23) 120.3969 -DE/DX = 0.0 ! ! A34 A(10,22,15) 88.0245 -DE/DX = 0.0 ! ! A35 A(10,22,16) 92.339 -DE/DX = 0.0 ! ! A36 A(10,22,21) 89.3937 -DE/DX = 0.0 ! ! A37 A(15,22,16) 109.0549 -DE/DX = 0.0 ! ! A38 A(15,22,21) 116.0914 -DE/DX = 0.0 ! ! A39 A(16,22,21) 134.8535 -DE/DX = 0.0 ! ! A40 A(14,23,15) 88.2314 -DE/DX = 0.0 ! ! A41 A(14,23,18) 92.3673 -DE/DX = 0.0 ! ! A42 A(14,23,20) 89.1923 -DE/DX = 0.0 ! ! A43 A(15,23,18) 109.0574 -DE/DX = 0.0 ! ! A44 A(15,23,20) 116.1059 -DE/DX = 0.0 ! ! A45 A(18,23,20) 134.8365 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0262 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3224 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3774 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0288 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -168.9837 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 34.3602 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 1.3302 -DE/DX = 0.0 ! ! D8 D(5,1,4,12) -155.3259 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 168.9762 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -34.3512 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -1.3347 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 155.3379 -DE/DX = 0.0 ! ! D13 D(2,3,9,10) 156.8826 -DE/DX = 0.0 ! ! D14 D(2,3,9,11) -87.7794 -DE/DX = 0.0 ! ! D15 D(2,3,9,12) 32.9182 -DE/DX = 0.0 ! ! D16 D(7,3,9,10) -45.4018 -DE/DX = 0.0 ! ! D17 D(7,3,9,11) 69.9361 -DE/DX = 0.0 ! ! D18 D(7,3,9,12) -169.3662 -DE/DX = 0.0 ! ! D19 D(1,4,12,9) -32.8316 -DE/DX = 0.0 ! ! D20 D(1,4,12,13) 87.8733 -DE/DX = 0.0 ! ! D21 D(1,4,12,14) -156.7727 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 169.4686 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) -69.8265 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) 45.5275 -DE/DX = 0.0 ! ! D25 D(3,9,10,22) -42.4266 -DE/DX = 0.0 ! ! D26 D(11,9,10,22) -158.4137 -DE/DX = 0.0 ! ! D27 D(12,9,10,22) 83.5337 -DE/DX = 0.0 ! ! D28 D(3,9,12,4) -0.062 -DE/DX = 0.0 ! ! D29 D(3,9,12,13) -119.7253 -DE/DX = 0.0 ! ! D30 D(3,9,12,14) 123.993 -DE/DX = 0.0 ! ! D31 D(10,9,12,4) -124.149 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) 116.1876 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -0.094 -DE/DX = 0.0 ! ! D34 D(11,9,12,4) 119.5907 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -0.0726 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -116.3543 -DE/DX = 0.0 ! ! D37 D(9,10,22,15) -105.0485 -DE/DX = 0.0 ! ! D38 D(9,10,22,16) 3.9492 -DE/DX = 0.0 ! ! D39 D(9,10,22,21) 138.8185 -DE/DX = 0.0 ! ! D40 D(4,12,14,23) 42.4588 -DE/DX = 0.0 ! ! D41 D(9,12,14,23) -83.4787 -DE/DX = 0.0 ! ! D42 D(13,12,14,23) 158.4566 -DE/DX = 0.0 ! ! D43 D(12,14,23,15) 104.9185 -DE/DX = 0.0 ! ! D44 D(12,14,23,18) -4.0879 -DE/DX = 0.0 ! ! D45 D(12,14,23,20) -138.9317 -DE/DX = 0.0 ! ! D46 D(23,15,22,10) 92.7932 -DE/DX = 0.0 ! ! D47 D(23,15,22,16) 1.0001 -DE/DX = 0.0 ! ! D48 D(23,15,22,21) -178.8503 -DE/DX = 0.0 ! ! D49 D(22,15,23,14) -92.8624 -DE/DX = 0.0 ! ! D50 D(22,15,23,18) -0.9681 -DE/DX = 0.0 ! ! D51 D(22,15,23,20) 178.9047 -DE/DX = 0.0 ! ! D52 D(17,16,18,19) 0.1291 -DE/DX = 0.0 ! ! D53 D(17,16,18,23) 151.2386 -DE/DX = 0.0 ! ! D54 D(22,16,18,19) -151.0583 -DE/DX = 0.0 ! ! D55 D(22,16,18,23) 0.0512 -DE/DX = 0.0 ! ! D56 D(17,16,22,10) 117.5326 -DE/DX = 0.0 ! ! D57 D(17,16,22,15) -153.7505 -DE/DX = 0.0 ! ! D58 D(17,16,22,21) 26.06 -DE/DX = 0.0 ! ! D59 D(18,16,22,10) -89.3656 -DE/DX = 0.0 ! ! D60 D(18,16,22,15) -0.6487 -DE/DX = 0.0 ! ! D61 D(18,16,22,21) 179.1618 -DE/DX = 0.0 ! ! D62 D(16,18,23,14) 89.508 -DE/DX = 0.0 ! ! D63 D(16,18,23,15) 0.5622 -DE/DX = 0.0 ! ! D64 D(16,18,23,20) -179.2767 -DE/DX = 0.0 ! ! D65 D(19,18,23,14) -117.4433 -DE/DX = 0.0 ! ! D66 D(19,18,23,15) 153.611 -DE/DX = 0.0 ! ! D67 D(19,18,23,20) -26.2279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254333 0.683848 0.325415 2 6 0 1.264126 -0.712322 0.364604 3 6 0 0.076532 -1.386049 0.081891 4 6 0 0.057571 1.323931 0.005257 5 1 0 2.195761 1.248658 0.385146 6 1 0 2.213427 -1.259606 0.455077 7 1 0 0.076531 -2.476797 -0.076837 8 1 0 0.042520 2.403994 -0.214275 9 6 0 -1.225795 -0.788867 0.490269 10 1 0 -2.057810 -1.198232 -0.145018 11 1 0 -1.435378 -1.129770 1.542942 12 6 0 -1.236728 0.732666 0.446462 13 1 0 -1.452930 1.130553 1.477549 14 1 0 -2.073281 1.092744 -0.212403 15 8 0 -2.042064 -0.125555 -2.685094 16 6 0 0.117534 -0.793400 -2.006005 17 1 0 0.989788 -1.432297 -2.162809 18 6 0 0.105515 0.616120 -2.045336 19 1 0 0.966278 1.260308 -2.239866 20 8 0 -1.806793 2.095976 -2.692670 21 8 0 -1.767888 -2.339620 -2.572242 22 6 0 -1.236569 -1.251448 -2.419602 23 6 0 -1.256541 1.027071 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396754 0.000000 3 C 2.393949 1.394350 0.000000 4 C 1.394434 2.393999 2.711130 0.000000 5 H 1.099484 2.171131 3.394816 2.172979 0.000000 6 H 2.171103 1.099490 2.172919 3.394808 2.509301 7 H 3.396866 2.172239 1.102237 3.801662 4.310867 8 H 2.172248 3.396889 3.801750 1.102251 2.516059 9 C 2.889135 2.494265 1.489783 2.519163 3.983667 10 H 3.838466 3.395744 2.154571 3.295258 4.935707 11 H 3.464985 2.974905 2.118070 3.257917 4.492502 12 C 2.494478 2.889457 2.519230 1.489788 3.471597 13 H 2.975942 3.466588 3.258896 2.118173 3.810543 14 H 3.395506 3.837901 3.294347 2.154381 4.313478 15 O 4.537018 4.536061 3.705874 3.707758 5.410545 16 C 2.984977 2.634584 2.170766 2.920934 3.769168 17 H 3.277089 2.642241 2.423810 3.628543 3.890239 18 C 2.635305 2.985791 2.921407 2.169844 3.267487 19 H 2.644986 3.280739 3.631172 2.422885 2.898698 20 O 4.524758 5.163720 4.834212 3.369082 5.119701 21 O 5.164455 4.523966 3.369808 4.837087 6.110024 22 C 4.181517 3.780997 2.828396 3.766606 5.089011 23 C 3.782060 4.181210 3.764820 2.828703 4.493119 6 7 8 9 10 6 H 0.000000 7 H 2.516110 0.000000 8 H 4.310782 4.882845 0.000000 9 C 3.471467 2.206076 3.507045 0.000000 10 H 4.313623 2.488933 4.170398 1.124019 0.000000 11 H 3.809736 2.593075 4.214200 1.126171 1.800366 12 C 3.984068 3.507014 2.205989 1.522202 2.179998 13 H 4.494496 4.215252 2.592353 2.170365 2.902042 14 H 4.935074 4.169136 2.489176 2.180009 2.292019 15 O 5.408878 4.101194 4.104761 3.345027 2.757330 16 C 3.266043 2.560702 3.665959 2.834772 2.891242 17 H 2.894899 2.505254 4.405818 3.515911 3.662529 18 C 3.770107 3.666328 2.559931 3.189932 3.403388 19 H 3.894620 4.408661 2.502872 4.056838 4.424694 20 O 6.109862 5.594618 3.107616 4.334856 4.171972 21 O 5.116832 3.106082 5.598166 3.475295 2.697821 22 C 4.490693 2.951993 4.456658 2.946429 2.418884 23 C 5.088822 4.454108 2.954005 3.483256 3.324993 11 12 13 14 15 11 H 0.000000 12 C 2.170345 0.000000 13 H 2.261337 1.126143 0.000000 14 H 2.903055 1.124091 1.800612 0.000000 15 O 4.387802 3.345408 4.387765 2.756706 0.000000 16 C 3.888406 3.190219 4.278212 3.402090 2.360306 17 H 4.439092 4.056197 5.078118 4.422930 3.342527 18 C 4.277642 2.832712 3.886401 2.886860 2.360396 19 H 5.078391 3.513972 4.437181 3.657541 3.342001 20 O 5.337021 3.469545 4.295112 2.688720 2.233968 21 O 4.302214 4.339775 5.342482 4.176509 2.233829 22 C 3.969394 3.485833 4.572585 3.326718 1.409590 23 C 4.569930 2.943310 3.965786 2.412993 1.409551 16 17 18 19 20 16 C 0.000000 17 H 1.092522 0.000000 18 C 1.410120 2.234223 0.000000 19 H 2.234451 2.693810 1.092581 0.000000 20 O 3.538791 4.533247 2.503185 2.931433 0.000000 21 O 2.503246 2.931834 3.538879 4.532728 4.437401 22 C 1.488109 2.248404 2.330038 3.345708 3.406607 23 C 2.329976 3.346099 1.488210 2.248102 1.220537 21 22 23 21 O 0.000000 22 C 1.220539 0.000000 23 C 3.406497 2.279461 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307571 0.694555 -0.664913 2 6 0 2.305563 -0.702195 -0.662025 3 6 0 1.368860 -1.356384 0.137248 4 6 0 1.372322 1.354737 0.131276 5 1 0 2.916995 1.248472 -1.393365 6 1 0 2.913044 -1.260821 -1.388511 7 1 0 1.208526 -2.442204 0.036185 8 1 0 1.215318 2.440625 0.025656 9 6 0 0.965156 -0.758502 1.440710 10 1 0 -0.045697 -1.141950 1.748218 11 1 0 1.692272 -1.126768 2.217849 12 6 0 0.966299 0.763696 1.437141 13 1 0 1.692953 1.134565 2.213432 14 1 0 -0.044566 1.150058 1.741211 15 8 0 -2.076610 0.001313 0.274716 16 6 0 -0.292481 -0.705855 -1.099272 17 1 0 0.066261 -1.348387 -1.906774 18 6 0 -0.291498 0.704264 -1.100313 19 1 0 0.066253 1.345421 -1.909427 20 8 0 -1.883619 2.219841 0.097234 21 8 0 -1.888812 -2.217557 0.097693 22 6 0 -1.426093 -1.139204 -0.238110 23 6 0 -1.423870 1.140256 -0.238678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201037 0.8809084 0.6754525 ********************************************************************** 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 -- -1.55561 -1.45665 -1.44457 -1.36912 -1.23240 Alpha occ. eigenvalues -- -1.19010 -1.18109 -0.97164 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83230 -0.81029 -0.67968 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59048 -0.58330 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45539 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10608 0.11564 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148994 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148946 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080670 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861860 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861913 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151529 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151517 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897093 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264472 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205275 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829372 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205136 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829386 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263295 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263255 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677289 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677340 Mulliken atomic charges: 1 1 C -0.148994 2 C -0.148946 3 C -0.080670 4 C -0.080705 5 H 0.140074 6 H 0.140074 7 H 0.138140 8 H 0.138087 9 C -0.151529 10 H 0.107497 11 H 0.102895 12 C -0.151517 13 H 0.102907 14 H 0.107504 15 O -0.264472 16 C -0.205275 17 H 0.170628 18 C -0.205136 19 H 0.170614 20 O -0.263295 21 O -0.263255 22 C 0.322711 23 C 0.322660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008920 2 C -0.008872 3 C 0.057470 4 C 0.057383 9 C 0.058863 12 C 0.058894 15 O -0.264472 16 C -0.034647 18 C -0.034522 20 O -0.263295 21 O -0.263255 22 C 0.322711 23 C 0.322660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2726 Y= -0.0045 Z= -1.7776 Tot= 5.5642 N-N= 4.705664337932D+02 E-N=-8.432839059612D+02 KE=-4.715067235139D+01 1\1\GINC-CX1-14-33-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\ # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\exo_ts\\0,1\C,1. 2543331693,0.683847593,0.3254151735\C,1.2641257811,-0.7123224741,0.364 6039926\C,0.0765319628,-1.3860491664,0.0818912079\C,0.0575714001,1.323 9308698,0.0052566099\H,2.1957608488,1.2486576186,0.3851455913\H,2.2134 274491,-1.2596063123,0.4550769592\H,0.0765314469,-2.4767971705,-0.0768 373291\H,0.042520138,2.4039944784,-0.2142748005\C,-1.2257950701,-0.788 8667155,0.4902686002\H,-2.0578096599,-1.1982320855,-0.1450183434\H,-1. 4353775764,-1.1297699742,1.5429419748\C,-1.2367278118,0.7326659936,0.4 464623442\H,-1.4529302149,1.1305533439,1.4775489878\H,-2.0732810832,1. 0927441621,-0.2124033044\O,-2.0420644273,-0.125555322,-2.6850940866\C, 0.1175343795,-0.7934000268,-2.0060046994\H,0.9897884287,-1.4322968101, -2.1628087552\C,0.1055147106,0.6161199966,-2.0453358476\H,0.9662782953 ,1.2603077995,-2.2398659101\O,-1.8067929939,2.0959763744,-2.6926699521 \O,-1.767888101,-2.3396198927,-2.5722423306\C,-1.236569471,-1.25144808 93,-2.4196021945\C,-1.2565407005,1.0270710193,-2.482019388\\Version=EM 64L-G09RevB.01\State=1-A\HF=-0.0504193\RMSD=5.416e-09\RMSF=2.967e-05\D ipole=1.7706336,0.0511823,1.2862659\PG=C01 [X(C10H10O3)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 23.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 18:24:39 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------ exo_ts ------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.2543331693,0.683847593,0.3254151735 C,0,1.2641257811,-0.7123224741,0.3646039926 C,0,0.0765319628,-1.3860491664,0.0818912079 C,0,0.0575714001,1.3239308698,0.0052566099 H,0,2.1957608488,1.2486576186,0.3851455913 H,0,2.2134274491,-1.2596063123,0.4550769592 H,0,0.0765314469,-2.4767971705,-0.0768373291 H,0,0.042520138,2.4039944784,-0.2142748005 C,0,-1.2257950701,-0.7888667155,0.4902686002 H,0,-2.0578096599,-1.1982320855,-0.1450183434 H,0,-1.4353775764,-1.1297699742,1.5429419748 C,0,-1.2367278118,0.7326659936,0.4464623442 H,0,-1.4529302149,1.1305533439,1.4775489878 H,0,-2.0732810832,1.0927441621,-0.2124033044 O,0,-2.0420644273,-0.125555322,-2.6850940866 C,0,0.1175343795,-0.7934000268,-2.0060046994 H,0,0.9897884287,-1.4322968101,-2.1628087552 C,0,0.1055147106,0.6161199966,-2.0453358476 H,0,0.9662782953,1.2603077995,-2.2398659101 O,0,-1.8067929939,2.0959763744,-2.6926699521 O,0,-1.767888101,-2.3396198927,-2.5722423306 C,0,-1.236569471,-1.2514480893,-2.4196021945 C,0,-1.2565407005,1.0270710193,-2.482019388 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.645 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.6422 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5222 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.4189 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1241 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.413 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.4101 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4881 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1183 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3953 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7661 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1201 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3921 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7671 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.4872 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.6885 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.8584 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.4798 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 119.6994 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 115.8496 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.2523 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.3118 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.5198 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.2784 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0266 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.1559 calculate D2E/DX2 analytically ! ! A19 A(9,10,22) 106.7488 calculate D2E/DX2 analytically ! ! A20 A(4,12,9) 113.5149 calculate D2E/DX2 analytically ! ! A21 A(4,12,13) 107.3209 calculate D2E/DX2 analytically ! ! A22 A(4,12,14) 110.2327 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 109.1591 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 110.0232 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 106.2962 calculate D2E/DX2 analytically ! ! A26 A(12,14,23) 106.8993 calculate D2E/DX2 analytically ! ! A27 A(22,15,23) 107.9121 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 125.9688 calculate D2E/DX2 analytically ! ! A29 A(17,16,22) 120.4375 calculate D2E/DX2 analytically ! ! A30 A(18,16,22) 106.9877 calculate D2E/DX2 analytically ! ! A31 A(16,18,19) 125.987 calculate D2E/DX2 analytically ! ! A32 A(16,18,23) 106.9781 calculate D2E/DX2 analytically ! ! A33 A(19,18,23) 120.3969 calculate D2E/DX2 analytically ! ! A34 A(10,22,15) 88.0245 calculate D2E/DX2 analytically ! ! A35 A(10,22,16) 92.339 calculate D2E/DX2 analytically ! ! A36 A(10,22,21) 89.3937 calculate D2E/DX2 analytically ! ! A37 A(15,22,16) 109.0549 calculate D2E/DX2 analytically ! ! A38 A(15,22,21) 116.0914 calculate D2E/DX2 analytically ! ! A39 A(16,22,21) 134.8535 calculate D2E/DX2 analytically ! ! A40 A(14,23,15) 88.2314 calculate D2E/DX2 analytically ! ! A41 A(14,23,18) 92.3673 calculate D2E/DX2 analytically ! ! A42 A(14,23,20) 89.1923 calculate D2E/DX2 analytically ! ! A43 A(15,23,18) 109.0574 calculate D2E/DX2 analytically ! ! A44 A(15,23,20) 116.1059 calculate D2E/DX2 analytically ! ! A45 A(18,23,20) 134.8365 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0262 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3224 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3774 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0288 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.9837 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 34.3602 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 1.3302 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,12) -155.3259 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 168.9762 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -34.3512 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -1.3347 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) 155.3379 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,10) 156.8826 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,11) -87.7794 calculate D2E/DX2 analytically ! ! D15 D(2,3,9,12) 32.9182 calculate D2E/DX2 analytically ! ! D16 D(7,3,9,10) -45.4018 calculate D2E/DX2 analytically ! ! D17 D(7,3,9,11) 69.9361 calculate D2E/DX2 analytically ! ! D18 D(7,3,9,12) -169.3662 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,9) -32.8316 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,13) 87.8733 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,14) -156.7727 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 169.4686 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) -69.8265 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) 45.5275 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,22) -42.4266 calculate D2E/DX2 analytically ! ! D26 D(11,9,10,22) -158.4137 calculate D2E/DX2 analytically ! ! D27 D(12,9,10,22) 83.5337 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,4) -0.062 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,13) -119.7253 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,14) 123.993 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,4) -124.149 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 116.1876 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -0.094 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,4) 119.5907 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -0.0726 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -116.3543 calculate D2E/DX2 analytically ! ! D37 D(9,10,22,15) -105.0485 calculate D2E/DX2 analytically ! ! D38 D(9,10,22,16) 3.9492 calculate D2E/DX2 analytically ! ! D39 D(9,10,22,21) 138.8185 calculate D2E/DX2 analytically ! ! D40 D(4,12,14,23) 42.4588 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,23) -83.4787 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,23) 158.4566 calculate D2E/DX2 analytically ! ! D43 D(12,14,23,15) 104.9185 calculate D2E/DX2 analytically ! ! D44 D(12,14,23,18) -4.0879 calculate D2E/DX2 analytically ! ! D45 D(12,14,23,20) -138.9317 calculate D2E/DX2 analytically ! ! D46 D(23,15,22,10) 92.7932 calculate D2E/DX2 analytically ! ! D47 D(23,15,22,16) 1.0001 calculate D2E/DX2 analytically ! ! D48 D(23,15,22,21) -178.8503 calculate D2E/DX2 analytically ! ! D49 D(22,15,23,14) -92.8624 calculate D2E/DX2 analytically ! ! D50 D(22,15,23,18) -0.9681 calculate D2E/DX2 analytically ! ! D51 D(22,15,23,20) 178.9047 calculate D2E/DX2 analytically ! ! D52 D(17,16,18,19) 0.1291 calculate D2E/DX2 analytically ! ! D53 D(17,16,18,23) 151.2386 calculate D2E/DX2 analytically ! ! D54 D(22,16,18,19) -151.0583 calculate D2E/DX2 analytically ! ! D55 D(22,16,18,23) 0.0512 calculate D2E/DX2 analytically ! ! D56 D(17,16,22,10) 117.5326 calculate D2E/DX2 analytically ! ! D57 D(17,16,22,15) -153.7505 calculate D2E/DX2 analytically ! ! D58 D(17,16,22,21) 26.06 calculate D2E/DX2 analytically ! ! D59 D(18,16,22,10) -89.3656 calculate D2E/DX2 analytically ! ! D60 D(18,16,22,15) -0.6487 calculate D2E/DX2 analytically ! ! D61 D(18,16,22,21) 179.1618 calculate D2E/DX2 analytically ! ! D62 D(16,18,23,14) 89.508 calculate D2E/DX2 analytically ! ! D63 D(16,18,23,15) 0.5622 calculate D2E/DX2 analytically ! ! D64 D(16,18,23,20) -179.2767 calculate D2E/DX2 analytically ! ! D65 D(19,18,23,14) -117.4433 calculate D2E/DX2 analytically ! ! D66 D(19,18,23,15) 153.611 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,20) -26.2279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254333 0.683848 0.325415 2 6 0 1.264126 -0.712322 0.364604 3 6 0 0.076532 -1.386049 0.081891 4 6 0 0.057571 1.323931 0.005257 5 1 0 2.195761 1.248658 0.385146 6 1 0 2.213427 -1.259606 0.455077 7 1 0 0.076531 -2.476797 -0.076837 8 1 0 0.042520 2.403994 -0.214275 9 6 0 -1.225795 -0.788867 0.490269 10 1 0 -2.057810 -1.198232 -0.145018 11 1 0 -1.435378 -1.129770 1.542942 12 6 0 -1.236728 0.732666 0.446462 13 1 0 -1.452930 1.130553 1.477549 14 1 0 -2.073281 1.092744 -0.212403 15 8 0 -2.042064 -0.125555 -2.685094 16 6 0 0.117534 -0.793400 -2.006005 17 1 0 0.989788 -1.432297 -2.162809 18 6 0 0.105515 0.616120 -2.045336 19 1 0 0.966278 1.260308 -2.239866 20 8 0 -1.806793 2.095976 -2.692670 21 8 0 -1.767888 -2.339620 -2.572242 22 6 0 -1.236569 -1.251448 -2.419602 23 6 0 -1.256541 1.027071 -2.482019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396754 0.000000 3 C 2.393949 1.394350 0.000000 4 C 1.394434 2.393999 2.711130 0.000000 5 H 1.099484 2.171131 3.394816 2.172979 0.000000 6 H 2.171103 1.099490 2.172919 3.394808 2.509301 7 H 3.396866 2.172239 1.102237 3.801662 4.310867 8 H 2.172248 3.396889 3.801750 1.102251 2.516059 9 C 2.889135 2.494265 1.489783 2.519163 3.983667 10 H 3.838466 3.395744 2.154571 3.295258 4.935707 11 H 3.464985 2.974905 2.118070 3.257917 4.492502 12 C 2.494478 2.889457 2.519230 1.489788 3.471597 13 H 2.975942 3.466588 3.258896 2.118173 3.810543 14 H 3.395506 3.837901 3.294347 2.154381 4.313478 15 O 4.537018 4.536061 3.705874 3.707758 5.410545 16 C 2.984977 2.634584 2.170766 2.920934 3.769168 17 H 3.277089 2.642241 2.423810 3.628543 3.890239 18 C 2.635305 2.985791 2.921407 2.169844 3.267487 19 H 2.644986 3.280739 3.631172 2.422885 2.898698 20 O 4.524758 5.163720 4.834212 3.369082 5.119701 21 O 5.164455 4.523966 3.369808 4.837087 6.110024 22 C 4.181517 3.780997 2.828396 3.766606 5.089011 23 C 3.782060 4.181210 3.764820 2.828703 4.493119 6 7 8 9 10 6 H 0.000000 7 H 2.516110 0.000000 8 H 4.310782 4.882845 0.000000 9 C 3.471467 2.206076 3.507045 0.000000 10 H 4.313623 2.488933 4.170398 1.124019 0.000000 11 H 3.809736 2.593075 4.214200 1.126171 1.800366 12 C 3.984068 3.507014 2.205989 1.522202 2.179998 13 H 4.494496 4.215252 2.592353 2.170365 2.902042 14 H 4.935074 4.169136 2.489176 2.180009 2.292019 15 O 5.408878 4.101194 4.104761 3.345027 2.757330 16 C 3.266043 2.560702 3.665959 2.834772 2.891242 17 H 2.894899 2.505254 4.405818 3.515911 3.662529 18 C 3.770107 3.666328 2.559931 3.189932 3.403388 19 H 3.894620 4.408661 2.502872 4.056838 4.424694 20 O 6.109862 5.594618 3.107616 4.334856 4.171972 21 O 5.116832 3.106082 5.598166 3.475295 2.697821 22 C 4.490693 2.951993 4.456658 2.946429 2.418884 23 C 5.088822 4.454108 2.954005 3.483256 3.324993 11 12 13 14 15 11 H 0.000000 12 C 2.170345 0.000000 13 H 2.261337 1.126143 0.000000 14 H 2.903055 1.124091 1.800612 0.000000 15 O 4.387802 3.345408 4.387765 2.756706 0.000000 16 C 3.888406 3.190219 4.278212 3.402090 2.360306 17 H 4.439092 4.056197 5.078118 4.422930 3.342527 18 C 4.277642 2.832712 3.886401 2.886860 2.360396 19 H 5.078391 3.513972 4.437181 3.657541 3.342001 20 O 5.337021 3.469545 4.295112 2.688720 2.233968 21 O 4.302214 4.339775 5.342482 4.176509 2.233829 22 C 3.969394 3.485833 4.572585 3.326718 1.409590 23 C 4.569930 2.943310 3.965786 2.412993 1.409551 16 17 18 19 20 16 C 0.000000 17 H 1.092522 0.000000 18 C 1.410120 2.234223 0.000000 19 H 2.234451 2.693810 1.092581 0.000000 20 O 3.538791 4.533247 2.503185 2.931433 0.000000 21 O 2.503246 2.931834 3.538879 4.532728 4.437401 22 C 1.488109 2.248404 2.330038 3.345708 3.406607 23 C 2.329976 3.346099 1.488210 2.248102 1.220537 21 22 23 21 O 0.000000 22 C 1.220539 0.000000 23 C 3.406497 2.279461 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307571 0.694555 -0.664913 2 6 0 2.305563 -0.702195 -0.662025 3 6 0 1.368860 -1.356384 0.137248 4 6 0 1.372322 1.354737 0.131276 5 1 0 2.916995 1.248472 -1.393365 6 1 0 2.913044 -1.260821 -1.388511 7 1 0 1.208526 -2.442204 0.036185 8 1 0 1.215318 2.440625 0.025656 9 6 0 0.965156 -0.758502 1.440710 10 1 0 -0.045697 -1.141950 1.748218 11 1 0 1.692272 -1.126768 2.217849 12 6 0 0.966299 0.763696 1.437141 13 1 0 1.692953 1.134565 2.213432 14 1 0 -0.044566 1.150058 1.741211 15 8 0 -2.076610 0.001313 0.274716 16 6 0 -0.292481 -0.705855 -1.099272 17 1 0 0.066261 -1.348387 -1.906774 18 6 0 -0.291498 0.704264 -1.100313 19 1 0 0.066253 1.345421 -1.909427 20 8 0 -1.883619 2.219841 0.097234 21 8 0 -1.888812 -2.217557 0.097693 22 6 0 -1.426093 -1.139204 -0.238110 23 6 0 -1.423870 1.140256 -0.238678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201037 0.8809084 0.6754525 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 470.5664337932 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504192621867E-01 A.U. after 2 cycles Convg = 0.1658D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.82D-08 Max=5.31D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.88D-09 Max=1.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=2.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55561 -1.45665 -1.44457 -1.36912 -1.23240 Alpha occ. eigenvalues -- -1.19010 -1.18109 -0.97164 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83230 -0.81029 -0.67968 -0.66425 -0.65440 Alpha occ. eigenvalues -- -0.64681 -0.63203 -0.59048 -0.58330 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52984 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45539 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10608 0.11564 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148994 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148946 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080670 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861860 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861913 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151529 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897105 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151517 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897093 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264472 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205275 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829372 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205136 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829386 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263295 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263255 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677289 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677340 Mulliken atomic charges: 1 1 C -0.148994 2 C -0.148946 3 C -0.080670 4 C -0.080705 5 H 0.140074 6 H 0.140074 7 H 0.138140 8 H 0.138087 9 C -0.151529 10 H 0.107497 11 H 0.102895 12 C -0.151517 13 H 0.102907 14 H 0.107504 15 O -0.264472 16 C -0.205275 17 H 0.170628 18 C -0.205136 19 H 0.170614 20 O -0.263295 21 O -0.263255 22 C 0.322711 23 C 0.322660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008920 2 C -0.008872 3 C 0.057470 4 C 0.057383 9 C 0.058863 12 C 0.058894 15 O -0.264472 16 C -0.034647 18 C -0.034522 20 O -0.263295 21 O -0.263255 22 C 0.322711 23 C 0.322660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157046 2 C -0.157183 3 C -0.118950 4 C -0.119686 5 H 0.140655 6 H 0.140634 7 H 0.098336 8 H 0.098373 9 C -0.063307 10 H 0.057114 11 H 0.058133 12 C -0.063039 13 H 0.058146 14 H 0.057111 15 O -0.819575 16 C -0.136655 17 H 0.094500 18 C -0.135664 19 H 0.094411 20 O -0.718051 21 O -0.718321 22 C 1.155427 23 C 1.154620 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016392 2 C -0.016550 3 C -0.020614 4 C -0.021312 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.051940 10 H 0.000000 11 H 0.000000 12 C 0.052218 13 H 0.000000 14 H 0.000000 15 O -0.819575 16 C -0.042155 17 H 0.000000 18 C -0.041254 19 H 0.000000 20 O -0.718051 21 O -0.718321 22 C 1.155427 23 C 1.154620 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2726 Y= -0.0045 Z= -1.7776 Tot= 5.5642 N-N= 4.705664337932D+02 E-N=-8.432839059568D+02 KE=-4.715067235201D+01 Exact polarizability: 112.812 0.030 122.739 -7.064 -0.036 70.262 Approx polarizability: 87.617 0.045 117.866 -8.102 -0.050 51.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.3898 -2.0286 -1.7393 -0.1851 -0.0044 0.7862 Low frequencies --- 1.2506 60.9819 123.8456 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.3898 60.9810 123.8455 Red. masses -- 7.0430 4.4926 7.1620 Frc consts -- 2.7387 0.0098 0.0647 IR Inten -- 96.7843 0.5520 0.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 0.00 0.00 0.00 -0.09 0.18 0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 13 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.01 0.09 -0.05 14 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.04 -0.02 0.06 15 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 18 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 19 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 20 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.12 22 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 23 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 4 5 6 A A A Frequencies -- 139.2144 167.4570 218.9737 Red. masses -- 8.3726 14.3821 4.4497 Frc consts -- 0.0956 0.2376 0.1257 IR Inten -- 4.1518 0.3617 0.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 -0.05 0.00 0.03 -0.09 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.16 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.20 -0.11 -0.15 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.14 -0.09 -0.11 6 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.12 -0.09 0.10 7 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 10 1 0.24 0.01 0.06 -0.10 0.00 0.00 0.22 -0.20 0.16 11 1 0.26 0.00 0.01 -0.10 0.00 0.00 0.24 0.18 0.12 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 13 1 0.25 0.01 0.02 -0.10 0.00 0.00 -0.23 0.18 -0.11 14 1 0.23 -0.01 0.05 -0.10 0.00 0.01 -0.21 -0.20 -0.15 15 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.02 0.10 0.00 17 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 18 6 0.02 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 19 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 20 8 -0.30 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.09 22 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 23 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 8 9 A A A Frequencies -- 234.8526 258.1130 359.5164 Red. masses -- 3.8326 1.9082 3.0047 Frc consts -- 0.1245 0.0749 0.2288 IR Inten -- 3.3458 0.1344 2.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.06 0.07 0.00 0.12 2 6 0.22 0.00 0.08 -0.06 -0.02 -0.05 0.08 0.00 0.12 3 6 0.08 0.00 -0.09 -0.09 0.03 -0.04 -0.09 0.03 -0.04 4 6 0.06 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 5 1 0.38 0.00 0.21 0.17 -0.03 0.13 0.20 0.01 0.24 6 1 0.40 0.00 0.23 -0.15 -0.03 -0.12 0.21 0.00 0.24 7 1 0.10 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 0.08 -0.01 -0.14 0.15 0.03 0.01 -0.23 -0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 0.04 0.03 0.14 0.00 0.05 10 1 -0.16 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 11 1 -0.24 0.01 -0.05 0.40 0.20 -0.14 0.32 -0.01 -0.12 12 6 -0.12 0.00 -0.16 -0.14 0.04 -0.04 0.14 0.00 0.05 13 1 -0.22 -0.02 -0.06 -0.41 0.21 0.14 0.33 0.00 -0.12 14 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.21 0.00 0.24 15 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 16 6 -0.04 0.01 0.02 0.00 -0.01 0.01 -0.09 0.00 -0.14 17 1 -0.04 0.00 0.03 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 18 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 19 1 -0.05 0.01 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 20 8 -0.06 -0.01 0.07 0.02 -0.01 0.03 -0.03 -0.02 0.03 21 8 -0.06 0.02 0.06 -0.03 -0.01 -0.02 -0.03 0.02 0.03 22 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 23 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 10 11 12 A A A Frequencies -- 390.6541 446.5289 500.8451 Red. masses -- 11.0131 7.0434 2.1240 Frc consts -- 0.9903 0.8274 0.3139 IR Inten -- 19.5708 0.0285 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 3 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 5 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 6 1 0.15 0.00 0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 7 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 8 1 -0.12 -0.03 -0.10 0.01 -0.01 0.05 -0.10 -0.03 -0.08 9 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 10 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 11 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 14 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 15 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 16 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 17 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 18 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 19 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 20 8 0.31 0.28 -0.25 -0.03 -0.01 0.15 -0.02 -0.01 0.03 21 8 0.30 -0.28 -0.25 0.02 0.00 -0.15 0.02 -0.01 -0.03 22 6 -0.13 0.02 0.12 0.14 0.07 0.26 0.01 0.02 0.04 23 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 13 14 15 A A A Frequencies -- 554.9542 581.9231 601.4936 Red. masses -- 6.2285 5.5743 5.5645 Frc consts -- 1.1302 1.1122 1.1862 IR Inten -- 17.4646 0.4725 1.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 0.01 -0.01 -0.03 -0.10 0.07 0.12 0.04 0.31 0.04 4 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 5 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 8 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 9 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 10 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 11 1 0.05 0.05 -0.08 0.00 -0.14 0.19 -0.22 -0.13 0.24 12 6 -0.02 0.05 0.05 0.04 -0.21 -0.21 -0.05 -0.02 0.18 13 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 14 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 15 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 16 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 17 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 18 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 19 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 20 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 21 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 22 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 23 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 16 17 18 A A A Frequencies -- 674.1975 698.1556 734.5878 Red. masses -- 6.7848 12.1772 6.0665 Frc consts -- 1.8170 3.4971 1.9287 IR Inten -- 9.2558 0.8893 4.7955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 3 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 4 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 5 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 6 1 0.06 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 7 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 8 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 9 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 10 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 12 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 14 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 15 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 16 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 17 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 18 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 19 1 0.29 -0.08 0.11 -0.01 0.25 0.13 0.42 0.22 0.16 20 8 0.05 0.05 0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 22 6 -0.27 -0.03 -0.32 -0.06 0.39 -0.05 0.09 -0.06 0.30 23 6 -0.27 0.03 -0.32 -0.06 -0.39 -0.05 -0.09 -0.06 -0.30 19 20 21 A A A Frequencies -- 771.5144 802.3262 819.8596 Red. masses -- 5.8268 1.1456 1.2138 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5806 72.0820 0.3678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 8 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 10 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 13 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 14 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 17 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 18 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 19 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 20 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 23 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 877.5901 891.9210 971.0507 Red. masses -- 1.5089 1.1532 1.4849 Frc consts -- 0.6847 0.5405 0.8250 IR Inten -- 1.2869 13.6381 1.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 5 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 6 1 0.04 0.01 0.14 -0.29 0.06 -0.28 -0.25 0.03 -0.13 7 1 0.52 -0.18 0.28 0.24 -0.06 0.08 -0.18 -0.01 -0.15 8 1 -0.51 -0.18 -0.28 0.25 0.06 0.09 0.18 -0.01 0.15 9 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 10 1 0.03 0.03 0.11 0.03 -0.08 0.07 0.02 0.02 0.05 11 1 0.13 0.03 -0.19 0.06 0.08 -0.02 0.11 0.00 -0.18 12 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 13 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 14 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 18 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 19 1 0.01 0.07 0.01 -0.38 -0.10 -0.28 -0.41 -0.16 -0.32 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 23 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 976.7430 984.8401 996.8381 Red. masses -- 1.3223 1.4608 2.0535 Frc consts -- 0.7433 0.8348 1.2023 IR Inten -- 0.0538 2.7416 0.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 5 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.13 -0.42 0.04 -0.39 -0.02 -0.11 -0.11 7 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 8 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.29 9 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 10 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 11 1 -0.03 -0.15 -0.06 0.03 0.00 -0.04 0.08 -0.14 -0.13 12 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 13 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 14 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 15 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 17 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 18 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 19 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 20 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1059.1968 1063.6926 1069.0414 Red. masses -- 1.6385 2.0738 2.1154 Frc consts -- 1.0830 1.3824 1.4244 IR Inten -- 0.0550 1.9127 18.8939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 5 1 0.13 -0.15 -0.06 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 8 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 10 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 11 1 -0.20 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 12 6 -0.13 0.00 0.02 0.03 -0.15 -0.12 0.03 0.00 -0.02 13 1 0.21 -0.05 -0.24 0.04 -0.19 -0.08 -0.03 0.04 0.02 14 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 15 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 17 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 18 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 19 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 20 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 23 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 31 32 33 A A A Frequencies -- 1095.9215 1099.6844 1101.8426 Red. masses -- 1.1677 5.2506 1.6997 Frc consts -- 0.8263 3.7411 1.2158 IR Inten -- 3.2604 2.8048 9.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 3 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 4 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 5 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.15 -0.36 -0.20 6 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.15 -0.36 0.20 7 1 0.13 -0.01 -0.04 0.16 0.00 -0.09 -0.15 0.11 0.02 8 1 0.13 0.01 -0.04 0.16 0.00 -0.09 0.15 0.11 -0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 10 1 -0.02 0.03 0.03 -0.01 0.01 0.01 0.07 -0.26 -0.12 11 1 0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 -0.17 -0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 13 1 0.01 0.11 -0.04 0.00 0.11 -0.04 -0.12 -0.17 0.27 14 1 -0.02 -0.03 0.03 -0.01 0.00 0.00 -0.07 -0.26 0.12 15 8 -0.02 0.00 0.01 0.24 0.00 -0.18 0.00 0.03 0.00 16 6 -0.05 0.03 0.03 -0.23 0.01 0.20 0.03 -0.02 0.01 17 1 0.32 0.55 -0.22 -0.36 -0.22 0.33 -0.11 0.09 -0.14 18 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 -0.04 -0.02 -0.01 19 1 0.32 -0.56 -0.22 -0.36 0.21 0.33 0.11 0.09 0.14 20 8 0.01 -0.03 -0.01 0.07 -0.13 -0.04 0.00 -0.01 0.00 21 8 0.01 0.03 -0.01 0.07 0.13 -0.04 0.00 -0.01 0.00 22 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 23 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6197 1167.5144 1182.3424 Red. masses -- 1.1604 1.1563 1.2255 Frc consts -- 0.9209 0.9287 1.0094 IR Inten -- 1.3461 3.2058 0.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 8 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 9 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 10 1 0.09 -0.35 -0.29 0.07 -0.41 -0.07 -0.02 0.08 -0.01 11 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 13 1 -0.09 -0.38 0.29 0.02 0.51 -0.18 0.05 0.10 -0.12 14 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.09 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 18 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 1 0.09 -0.03 0.01 -0.03 0.00 -0.01 -0.08 0.03 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1198.8151 1203.0604 1208.4587 Red. masses -- 1.4535 1.5001 2.0749 Frc consts -- 1.2308 1.2793 1.7853 IR Inten -- 88.3299 0.8600 166.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 5 1 0.11 -0.27 -0.09 -0.21 0.56 0.10 -0.10 0.25 0.09 6 1 -0.12 -0.27 0.10 -0.21 -0.55 0.10 0.10 0.25 -0.09 7 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.41 8 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.02 -0.41 9 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 10 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.03 -0.19 -0.07 11 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 0.00 0.04 -0.04 -0.07 -0.09 0.15 0.01 0.02 -0.01 14 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 15 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 17 1 -0.11 -0.12 0.07 0.07 0.01 0.03 -0.21 -0.21 0.12 18 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 19 1 0.11 -0.12 -0.07 0.07 -0.01 0.03 0.21 -0.21 -0.12 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 23 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 40 41 42 A A A Frequencies -- 1242.7258 1304.0364 1335.8930 Red. masses -- 1.1074 2.6379 1.3208 Frc consts -- 1.0077 2.6430 1.3888 IR Inten -- 3.1983 0.0610 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 10 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 11 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 14 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 18 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 19 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 20 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.7753 1401.6017 1409.2015 Red. masses -- 8.1386 1.1168 3.5044 Frc consts -- 9.2883 1.2927 4.1002 IR Inten -- 220.4219 5.3920 1.5173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 5 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 7 1 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.14 0.07 -0.35 9 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.30 0.12 10 1 0.07 -0.05 0.13 0.23 -0.25 0.41 0.06 -0.28 -0.26 11 1 -0.11 -0.08 0.06 -0.36 -0.26 0.19 0.06 -0.20 -0.18 12 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 13 1 -0.10 0.08 0.05 0.34 -0.25 -0.18 0.08 0.18 -0.19 14 1 0.06 0.04 0.12 -0.22 -0.24 -0.38 0.05 0.27 -0.27 15 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.23 0.25 -0.20 0.00 -0.01 0.01 0.01 -0.01 0.02 18 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 20 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 23 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2671 1442.3839 1470.7075 Red. masses -- 1.1206 2.2865 6.0523 Frc consts -- 1.3224 2.8027 7.7130 IR Inten -- 3.2646 2.8671 95.6034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 2 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 4 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 6 1 -0.01 0.01 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 7 1 0.00 0.01 -0.01 -0.05 -0.07 0.03 0.13 0.01 0.11 8 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 9 6 0.01 0.03 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 10 1 0.22 -0.23 0.39 -0.01 -0.33 -0.31 -0.02 0.11 0.08 11 1 -0.34 -0.24 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.16 12 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 13 1 -0.36 0.26 0.19 -0.15 -0.28 0.24 -0.04 -0.19 0.17 14 1 0.23 0.24 0.41 0.02 -0.33 0.32 -0.02 -0.11 0.08 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 19 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 49 50 51 A A A Frequencies -- 1544.0901 1665.6970 1691.7115 Red. masses -- 4.5775 9.5867 8.3899 Frc consts -- 6.4302 15.6716 14.1469 IR Inten -- 1.8990 14.3274 17.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 -0.17 0.01 0.22 0.11 -0.13 -0.17 0.26 -0.13 -0.30 5 1 0.26 -0.16 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 9 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 -0.01 -0.08 10 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 12 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 13 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 14 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.01 -0.01 17 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 18 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 19 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6592 2176.0630 2980.6610 Red. masses -- 13.1566 12.8708 1.0870 Frc consts -- 34.1410 35.9085 5.6897 IR Inten -- 632.3340 202.5064 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 10 1 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 0.38 14 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 0.04 -0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 1 0.00 -0.02 0.03 -0.02 0.07 0.04 0.00 0.00 0.00 18 6 -0.03 0.04 0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 19 1 0.00 -0.02 -0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 20 8 -0.15 0.34 0.11 -0.13 0.31 0.10 0.00 0.00 0.00 21 8 0.15 0.34 -0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 6 -0.26 -0.49 0.19 0.23 0.53 -0.17 0.00 0.00 0.00 23 6 0.26 -0.49 -0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3351 3071.7738 3073.0562 Red. masses -- 1.0939 1.0479 1.0516 Frc consts -- 5.8137 5.8256 5.8512 IR Inten -- 17.1002 11.6142 4.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.01 -0.02 0.03 -0.02 -0.03 0.04 10 1 0.38 0.16 -0.14 0.44 0.16 -0.12 0.55 0.19 -0.15 11 1 0.34 -0.19 0.39 -0.26 0.12 -0.26 -0.34 0.15 -0.34 12 6 -0.06 0.00 -0.02 -0.02 0.02 0.04 0.01 -0.02 -0.03 13 1 0.34 0.19 0.39 -0.33 -0.15 -0.33 0.27 0.12 0.27 14 1 0.38 -0.16 -0.13 0.55 -0.20 -0.15 -0.43 0.15 0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2355 3166.4041 3186.6624 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6383 4.7273 32.5524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 5 1 -0.06 -0.06 0.07 0.08 0.07 -0.09 -0.39 -0.35 0.46 6 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 1 0.10 0.66 0.06 0.11 0.70 0.07 -0.02 -0.11 -0.01 8 1 -0.11 0.71 -0.07 0.10 -0.66 0.07 0.02 -0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8642 3224.6919 3230.8037 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6205 6.6855 IR Inten -- 59.2537 46.3564 82.7609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 8 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.02 -0.04 -0.04 17 1 0.01 -0.02 -0.02 -0.23 0.40 0.50 -0.24 0.43 0.54 18 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.03 -0.04 19 1 0.01 0.02 -0.02 0.24 0.43 -0.54 -0.23 -0.40 0.50 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.170382048.727392671.89955 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 0.00003 Z 0.00255 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88091 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486512.1 (Joules/Mol) 116.27918 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.74 178.19 200.30 240.93 315.05 (Kelvin) 337.90 371.37 517.26 562.06 642.45 720.60 798.45 837.26 865.41 970.02 1004.49 1056.91 1110.04 1154.37 1179.59 1262.65 1283.27 1397.12 1405.31 1416.96 1434.23 1523.95 1530.41 1538.11 1576.78 1582.20 1585.30 1669.87 1679.79 1701.12 1724.83 1730.93 1738.70 1788.00 1876.22 1922.05 2002.45 2016.59 2027.52 2036.25 2075.27 2116.02 2221.60 2396.56 2433.99 3019.50 3130.87 4288.50 4321.12 4419.59 4421.44 4554.06 4555.74 4584.89 4599.57 4639.61 4648.40 Zero-point correction= 0.185303 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149542 Sum of electronic and zero-point Energies= 0.134883 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.240 98.299 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.389 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.787 1.842 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164312D-68 -68.784330 -158.381773 Total V=0 0.281059D+17 16.448797 37.874755 Vib (Bot) 0.172722D-82 -82.762653 -190.568052 Vib (Bot) 1 0.338596D+01 0.529682 1.219637 Vib (Bot) 2 0.164861D+01 0.217117 0.499931 Vib (Bot) 3 0.146090D+01 0.164621 0.379055 Vib (Bot) 4 0.120444D+01 0.080785 0.186015 Vib (Bot) 5 0.903710D+00 -0.043971 -0.101247 Vib (Bot) 6 0.836851D+00 -0.077352 -0.178110 Vib (Bot) 7 0.753203D+00 -0.123088 -0.283421 Vib (Bot) 8 0.509990D+00 -0.292439 -0.673365 Vib (Bot) 9 0.459350D+00 -0.337856 -0.777942 Vib (Bot) 10 0.385125D+00 -0.414398 -0.954187 Vib (Bot) 11 0.327905D+00 -0.484251 -1.115030 Vib (Bot) 12 0.281438D+00 -0.550617 -1.267842 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341875 Vib (Bot) 14 0.247867D+00 -0.605782 -1.394864 Vib (V=0) 0.295443D+03 2.470474 5.688476 Vib (V=0) 1 0.392268D+01 0.593582 1.366774 Vib (V=0) 2 0.222276D+01 0.346893 0.798750 Vib (V=0) 3 0.204410D+01 0.310502 0.714956 Vib (V=0) 4 0.180410D+01 0.256261 0.590062 Vib (V=0) 5 0.153281D+01 0.185488 0.427101 Vib (V=0) 6 0.147484D+01 0.168746 0.388552 Vib (V=0) 7 0.140405D+01 0.147384 0.339364 Vib (V=0) 8 0.121421D+01 0.084292 0.194090 Vib (V=0) 9 0.117897D+01 0.071503 0.164643 Vib (V=0) 10 0.113113D+01 0.053511 0.123214 Vib (V=0) 11 0.109793D+01 0.040575 0.093428 Vib (V=0) 12 0.107377D+01 0.030910 0.071172 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105807D+01 0.024513 0.056443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101861D+07 6.008008 13.833949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033055 0.000009932 -0.000007470 2 6 0.000029868 0.000028686 0.000020028 3 6 -0.000036045 0.000030889 -0.000011915 4 6 0.000002390 -0.000041145 0.000023364 5 1 0.000000697 0.000000438 -0.000005549 6 1 0.000001090 -0.000001796 0.000005989 7 1 0.000003338 -0.000000956 -0.000012806 8 1 0.000005573 0.000000009 -0.000004264 9 6 -0.000005706 0.000058274 -0.000016074 10 1 0.000026851 0.000014020 -0.000039266 11 1 0.000007082 0.000006143 0.000001167 12 6 0.000004950 -0.000079630 -0.000020202 13 1 -0.000007150 -0.000006925 -0.000003164 14 1 0.000000170 -0.000012760 0.000080897 15 8 -0.000027720 0.000026199 -0.000051601 16 6 0.000003449 0.000014221 0.000036532 17 1 0.000002666 -0.000040752 -0.000031795 18 6 0.000019218 0.000016210 0.000001696 19 1 0.000017981 -0.000009383 0.000005707 20 8 -0.000025524 0.000014681 -0.000017042 21 8 0.000005872 -0.000012807 0.000034813 22 6 -0.000017948 -0.000100998 0.000036263 23 6 0.000021954 0.000087454 -0.000025310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100998 RMS 0.000029666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082886 RMS 0.000019071 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15075 0.00146 0.00461 0.00781 0.00799 Eigenvalues --- 0.00992 0.01244 0.01339 0.01350 0.01916 Eigenvalues --- 0.01921 0.02078 0.02303 0.02650 0.02803 Eigenvalues --- 0.02841 0.03049 0.03296 0.03890 0.03929 Eigenvalues --- 0.04440 0.04698 0.06229 0.06299 0.06838 Eigenvalues --- 0.08177 0.08544 0.09624 0.09848 0.10374 Eigenvalues --- 0.11206 0.11232 0.11487 0.12088 0.14220 Eigenvalues --- 0.17702 0.18635 0.21972 0.23280 0.23700 Eigenvalues --- 0.28461 0.30955 0.31530 0.31620 0.32380 Eigenvalues --- 0.34813 0.34816 0.35344 0.36106 0.36639 Eigenvalues --- 0.36759 0.38241 0.38441 0.39447 0.40727 Eigenvalues --- 0.42091 0.46671 0.50540 0.56475 0.63230 Eigenvalues --- 0.71689 1.17193 1.18272 Eigenvectors required to have negative eigenvalues: D54 D53 R7 R4 R22 1 -0.23685 0.23652 0.22330 0.22313 -0.21462 D10 D6 R1 D21 D19 1 0.19485 -0.19471 0.18942 0.18441 0.18413 Angle between quadratic step and forces= 66.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139863 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00003 0.00000 0.00001 0.00001 2.63950 R2 2.63510 -0.00004 0.00000 -0.00011 -0.00011 2.63499 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.99830 -0.00002 0.00000 -0.00225 -0.00225 4.99605 R5 2.63494 0.00002 0.00000 0.00005 0.00005 2.63499 R6 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R7 4.99311 0.00002 0.00000 0.00294 0.00294 4.99605 R8 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R9 2.81528 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.81529 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R12 2.12409 -0.00001 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.87655 -0.00008 0.00000 -0.00023 -0.00023 2.87631 R15 4.57103 -0.00006 0.00000 -0.00502 -0.00502 4.56600 R16 2.12810 0.00000 0.00000 0.00004 0.00004 2.12815 R17 2.12423 -0.00002 0.00000 -0.00014 -0.00014 2.12409 R18 4.55990 0.00007 0.00000 0.00610 0.00610 4.56599 R19 2.66374 0.00007 0.00000 0.00008 0.00008 2.66382 R20 2.66367 0.00005 0.00000 0.00016 0.00016 2.66382 R21 2.06457 0.00003 0.00000 0.00011 0.00011 2.06467 R22 2.66474 0.00004 0.00000 -0.00002 -0.00002 2.66472 R23 2.81212 0.00001 0.00000 0.00015 0.00015 2.81227 R24 2.06468 0.00001 0.00000 -0.00001 -0.00001 2.06467 R25 2.81231 0.00005 0.00000 -0.00004 -0.00004 2.81227 R26 2.30648 0.00003 0.00000 0.00000 0.00000 2.30648 R27 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.06155 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A2 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A4 2.06158 -0.00002 0.00000 -0.00007 -0.00007 2.06152 A5 2.10124 0.00001 0.00000 0.00005 0.00005 2.10129 A6 2.10778 0.00001 0.00000 0.00001 0.00001 2.10780 A7 2.10290 -0.00001 0.00000 -0.00008 -0.00008 2.10281 A8 2.08896 0.00001 0.00000 0.00011 0.00011 2.08907 A9 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A10 2.10277 -0.00002 0.00000 0.00004 0.00004 2.10281 A11 2.08915 0.00002 0.00000 -0.00008 -0.00008 2.08907 A12 2.02196 0.00000 0.00000 0.00013 0.00013 2.02209 A13 1.92427 0.00000 0.00000 -0.00011 -0.00011 1.92416 A14 1.87294 0.00001 0.00000 0.00005 0.00005 1.87300 A15 1.98129 -0.00001 0.00000 -0.00004 -0.00004 1.98125 A16 1.85491 0.00000 0.00000 0.00012 0.00012 1.85503 A17 1.92033 0.00001 0.00000 -0.00002 -0.00002 1.92031 A18 1.90513 -0.00001 0.00000 0.00001 0.00001 1.90514 A19 1.86312 0.00001 0.00000 0.00126 0.00126 1.86438 A20 1.98121 0.00001 0.00000 0.00005 0.00005 1.98125 A21 1.87310 0.00000 0.00000 -0.00011 -0.00011 1.87300 A22 1.92392 -0.00001 0.00000 0.00023 0.00023 1.92416 A23 1.90519 0.00000 0.00000 -0.00005 -0.00005 1.90514 A24 1.92027 0.00001 0.00000 0.00004 0.00004 1.92031 A25 1.85522 0.00000 0.00000 -0.00019 -0.00019 1.85503 A26 1.86575 0.00000 0.00000 -0.00136 -0.00136 1.86439 A27 1.88342 0.00001 0.00000 0.00009 0.00009 1.88351 A28 2.19857 0.00002 0.00000 0.00021 0.00021 2.19878 A29 2.10203 -0.00003 0.00000 -0.00048 -0.00048 2.10155 A30 1.86729 0.00002 0.00000 -0.00003 -0.00003 1.86726 A31 2.19889 -0.00001 0.00000 -0.00011 -0.00011 2.19878 A32 1.86712 0.00001 0.00000 0.00014 0.00014 1.86726 A33 2.10132 0.00000 0.00000 0.00023 0.00023 2.10155 A34 1.53632 0.00000 0.00000 0.00241 0.00241 1.53872 A35 1.61162 -0.00001 0.00000 0.00017 0.00017 1.61179 A36 1.56021 -0.00001 0.00000 -0.00223 -0.00223 1.55798 A37 1.90337 -0.00002 0.00000 -0.00007 -0.00007 1.90330 A38 2.02618 0.00003 0.00000 0.00014 0.00014 2.02632 A39 2.35364 -0.00001 0.00000 -0.00007 -0.00007 2.35357 A40 1.53993 -0.00002 0.00000 -0.00121 -0.00121 1.53872 A41 1.61211 0.00000 0.00000 -0.00033 -0.00033 1.61178 A42 1.55670 0.00003 0.00000 0.00129 0.00129 1.55799 A43 1.90341 -0.00002 0.00000 -0.00011 -0.00011 1.90330 A44 2.02643 -0.00001 0.00000 -0.00012 -0.00012 2.02631 A45 2.35334 0.00003 0.00000 0.00023 0.00023 2.35357 D1 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D2 2.97269 0.00000 0.00000 0.00043 0.00043 2.97312 D3 -2.97365 0.00000 0.00000 0.00053 0.00053 -2.97312 D4 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D5 -2.94932 0.00000 0.00000 0.00028 0.00028 -2.94904 D6 0.59970 0.00000 0.00000 -0.00002 -0.00002 0.59968 D7 0.02322 0.00000 0.00000 0.00020 0.00020 0.02342 D8 -2.71095 0.00000 0.00000 -0.00010 -0.00010 -2.71105 D9 2.94919 0.00000 0.00000 -0.00015 -0.00015 2.94904 D10 -0.59954 0.00000 0.00000 -0.00014 -0.00014 -0.59968 D11 -0.02329 0.00000 0.00000 -0.00013 -0.00013 -0.02342 D12 2.71116 0.00000 0.00000 -0.00011 -0.00011 2.71104 D13 2.73812 0.00001 0.00000 -0.00082 -0.00082 2.73730 D14 -1.53204 0.00001 0.00000 -0.00070 -0.00070 -1.53274 D15 0.57453 0.00000 0.00000 -0.00068 -0.00068 0.57385 D16 -0.79241 0.00001 0.00000 -0.00083 -0.00083 -0.79324 D17 1.22062 0.00001 0.00000 -0.00071 -0.00071 1.21991 D18 -2.95600 0.00000 0.00000 -0.00069 -0.00069 -2.95668 D19 -0.57302 0.00000 0.00000 -0.00082 -0.00082 -0.57384 D20 1.53368 0.00000 0.00000 -0.00093 -0.00093 1.53275 D21 -2.73620 -0.00001 0.00000 -0.00109 -0.00109 -2.73729 D22 2.95778 0.00000 0.00000 -0.00109 -0.00109 2.95669 D23 -1.21870 0.00000 0.00000 -0.00120 -0.00120 -1.21990 D24 0.79460 -0.00001 0.00000 -0.00136 -0.00136 0.79325 D25 -0.74048 0.00004 0.00000 -0.00025 -0.00025 -0.74073 D26 -2.76484 0.00002 0.00000 -0.00032 -0.00033 -2.76517 D27 1.45794 0.00003 0.00000 -0.00039 -0.00040 1.45754 D28 -0.00108 -0.00001 0.00000 0.00108 0.00108 0.00000 D29 -2.08960 -0.00001 0.00000 0.00122 0.00122 -2.08839 D30 2.16409 0.00000 0.00000 0.00145 0.00145 2.16553 D31 -2.16681 -0.00001 0.00000 0.00127 0.00127 -2.16554 D32 2.02786 -0.00001 0.00000 0.00141 0.00141 2.02926 D33 -0.00164 0.00000 0.00000 0.00164 0.00164 0.00000 D34 2.08725 0.00000 0.00000 0.00112 0.00112 2.08838 D35 -0.00127 0.00000 0.00000 0.00126 0.00126 0.00000 D36 -2.03076 0.00000 0.00000 0.00149 0.00149 -2.02927 D37 -1.83344 0.00002 0.00000 0.00113 0.00113 -1.83231 D38 0.06893 0.00000 0.00000 0.00114 0.00114 0.07006 D39 2.42284 -0.00001 0.00000 0.00097 0.00097 2.42381 D40 0.74105 0.00001 0.00000 -0.00032 -0.00032 0.74073 D41 -1.45698 0.00000 0.00000 -0.00057 -0.00057 -1.45755 D42 2.76559 0.00000 0.00000 -0.00043 -0.00043 2.76516 D43 1.83117 0.00000 0.00000 0.00114 0.00114 1.83232 D44 -0.07135 0.00002 0.00000 0.00129 0.00129 -0.07006 D45 -2.42481 -0.00001 0.00000 0.00101 0.00101 -2.42381 D46 1.61955 -0.00001 0.00000 -0.00032 -0.00032 1.61923 D47 0.01746 -0.00001 0.00000 -0.00133 -0.00133 0.01613 D48 -3.12153 -0.00002 0.00000 -0.00163 -0.00163 -3.12316 D49 -1.62075 0.00002 0.00000 0.00153 0.00153 -1.61922 D50 -0.01690 0.00001 0.00000 0.00077 0.00077 -0.01613 D51 3.12248 0.00001 0.00000 0.00068 0.00068 3.12316 D52 0.00225 -0.00001 0.00000 -0.00226 -0.00226 0.00000 D53 2.63961 0.00000 0.00000 -0.00164 -0.00164 2.63797 D54 -2.63646 0.00000 0.00000 -0.00151 -0.00151 -2.63798 D55 0.00089 0.00000 0.00000 -0.00089 -0.00089 0.00000 D56 2.05133 -0.00001 0.00000 -0.00073 -0.00073 2.05060 D57 -2.68345 -0.00001 0.00000 0.00187 0.00187 -2.68159 D58 0.45483 0.00001 0.00000 0.00226 0.00226 0.45709 D59 -1.55972 0.00000 0.00000 -0.00120 -0.00120 -1.56092 D60 -0.01132 0.00000 0.00000 0.00140 0.00140 -0.00992 D61 3.12696 0.00002 0.00000 0.00179 0.00179 3.12875 D62 1.56221 -0.00004 0.00000 -0.00129 -0.00129 1.56092 D63 0.00981 -0.00001 0.00000 0.00011 0.00011 0.00992 D64 -3.12897 0.00000 0.00000 0.00022 0.00022 -3.12875 D65 -2.04977 -0.00003 0.00000 -0.00083 -0.00083 -2.05060 D66 2.68102 -0.00001 0.00000 0.00057 0.00057 2.68159 D67 -0.45776 0.00000 0.00000 0.00068 0.00068 -0.45709 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005421 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-5.889483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq\\exo_ts \\0,1\C,1.2543331693,0.683847593,0.3254151735\C,1.2641257811,-0.712322 4741,0.3646039926\C,0.0765319628,-1.3860491664,0.0818912079\C,0.057571 4001,1.3239308698,0.0052566099\H,2.1957608488,1.2486576186,0.385145591 3\H,2.2134274491,-1.2596063123,0.4550769592\H,0.0765314469,-2.47679717 05,-0.0768373291\H,0.042520138,2.4039944784,-0.2142748005\C,-1.2257950 701,-0.7888667155,0.4902686002\H,-2.0578096599,-1.1982320855,-0.145018 3434\H,-1.4353775764,-1.1297699742,1.5429419748\C,-1.2367278118,0.7326 659936,0.4464623442\H,-1.4529302149,1.1305533439,1.4775489878\H,-2.073 2810832,1.0927441621,-0.2124033044\O,-2.0420644273,-0.125555322,-2.685 0940866\C,0.1175343795,-0.7934000268,-2.0060046994\H,0.9897884287,-1.4 322968101,-2.1628087552\C,0.1055147106,0.6161199966,-2.0453358476\H,0. 9662782953,1.2603077995,-2.2398659101\O,-1.8067929939,2.0959763744,-2. 6926699521\O,-1.767888101,-2.3396198927,-2.5722423306\C,-1.236569471,- 1.2514480893,-2.4196021945\C,-1.2565407005,1.0270710193,-2.482019388\\ Version=EM64L-G09RevB.01\State=1-A\HF=-0.0504193\RMSD=1.658e-09\RMSF=2 .967e-05\ZeroPoint=0.1853027\Thermal=0.1953025\Dipole=1.7706336,0.0511 822,1.2862659\DipoleDeriv=-0.0956239,0.107244,0.3575657,-0.0640475,-0. 2049246,-0.5205888,0.0601471,-0.1761659,-0.1705897,-0.0953361,-0.08608 44,0.3559876,0.0684918,-0.1662105,0.5252155,0.0538265,0.1771565,-0.210 0035,-0.0094588,0.1847735,-0.5193131,-0.0166468,-0.0307879,-0.0909842, -0.1347369,-0.0378975,-0.3166031,-0.0070234,-0.213345,-0.5093678,0.009 263,-0.0271429,0.0672924,-0.1351837,0.0195112,-0.324891,0.1591708,0.06 33632,0.0289494,0.0742731,0.0940569,0.0377481,0.0162823,0.0305317,0.16 87358,0.1610972,-0.0606309,0.0328469,-0.0722603,0.088544,-0.0328168,0. 020812,-0.025784,0.1722599,0.0294952,0.0083773,0.0125134,0.0006044,0.1 957138,-0.0438431,0.0100383,0.0246025,0.0697996,0.0295948,-0.0100148,0 .0124347,-0.0023607,0.1961614,0.036777,0.0103362,-0.0315847,0.0693642, -0.0814535,-0.045295,0.0099846,-0.0425415,-0.0849722,-0.0034044,0.0457 554,0.0497109,-0.0234952,0.0787926,0.0297462,0.0129407,0.0259246,0.042 7113,0.0006121,0.0052622,-0.0016607,0.0498391,0.0317183,-0.0079414,-0. 0053814,0.0258867,0.0598675,-0.0337786,-0.0114279,-0.0139366,0.0828119 ,-0.0826875,0.0458617,0.0069384,0.0451122,-0.0860358,0.0071301,0.04369 79,-0.045421,-0.0203941,0.0320915,0.0071544,-0.0065013,-0.0268476,0.06 23662,0.034761,-0.0101404,0.0149725,0.0799803,0.0794459,-0.0283623,0.0 147732,-0.0250719,0.042014,-0.0000822,0.0067001,0.0021993,0.049873,-0. 6626451,0.0018182,-0.1960563,0.0041446,-1.4768263,0.0300372,-0.1213294 ,0.0305636,-0.3192547,-0.3257711,-0.1685862,-0.182378,-0.1613411,-0.24 98598,-0.6867368,0.0084903,-0.1902076,0.1656656,0.1283168,-0.0865698,- 0.0973125,-0.0784636,0.1349746,0.050741,-0.0405585,0.0437597,0.0202092 ,-0.3301527,0.1558816,-0.2005376,0.1596959,-0.1948319,0.7034318,-0.003 1971,0.2094969,0.1179915,0.1254462,0.0808899,-0.1010822,0.0759527,0.13 21231,-0.0587294,-0.0443153,-0.050578,0.0256626,-0.6086249,0.3649227,- 0.2696178,0.242041,-1.1585498,0.3291745,-0.0965475,0.150619,-0.3869775 ,-0.5980476,-0.3691285,-0.2447808,-0.2368857,-1.1938171,-0.2907394,-0. 0814632,-0.1089995,-0.3630992,1.018801,0.130523,0.7385019,0.1510904,1. 9262082,0.3300738,0.1946749,-0.0060288,0.5212711,1.0227537,-0.1045936, 0.7489208,-0.1560137,1.8991654,-0.3912862,0.2029085,-0.0648529,0.54194 05\Polar=91.1774878,0.374289,122.7246654,22.4113031,-0.6467762,91.9114 091\HyperPolar=76.1340775,-1.0658553,33.4420687,4.4816376,-30.2944319, -5.8260108,42.4922649,-142.9407758,-26.4587634,-809.2357817\PG=C01 [X( C10H10O3)]\NImag=1\\0.74809913,0.02289346,0.75578707,0.09964634,-0.034 23574,0.18286089,-0.10657295,0.07003269,-0.00622951,0.74891697,-0.0663 7140,-0.38329699,-0.00590467,-0.01728187,0.75731745,-0.00260452,0.0235 9142,-0.06732839,0.10030714,0.00336955,0.18070723,0.02442646,-0.097631 43,0.00560371,-0.34539546,-0.10202123,-0.06645449,0.73808165,-0.040433 41,-0.07126566,-0.00651043,-0.17553404,-0.16120629,-0.04665426,0.09887 205,0.69123138,0.04060451,-0.08835174,0.01976149,-0.01201331,0.0488190 2,-0.05699391,-0.04765240,0.11480277,0.10621089,-0.34897007,0.09531326 ,-0.07272577,0.02249988,0.09910156,-0.00004735,-0.03320028,-0.00603830 ,-0.04174120,0.74071620,0.17185681,-0.15719474,0.05146204,0.04388709,- 0.06364518,0.01130889,0.00333813,-0.00919862,0.00052422,-0.10040519,0. 67359428,-0.02116351,-0.04332621,-0.05725155,0.03699170,0.09369722,0.0 1414977,-0.04194783,-0.00447056,-0.06874058,-0.04015938,-0.14744845,0. 12071826,-0.23973066,-0.12259153,-0.01335469,-0.00088574,-0.00829238,- 0.00078536,-0.00018394,0.00042704,-0.00097244,-0.03705144,-0.00748058, -0.00455896,0.27929658,-0.12182170,-0.10942102,-0.00654877,-0.02788267 ,-0.02915715,-0.00120878,0.00094944,-0.00344511,0.00093756,0.01075563, 0.00759146,0.00116945,0.13618282,0.13554800,-0.01597534,-0.00078848,-0 .04427219,-0.00061841,-0.00479811,0.00535282,0.00142381,0.00099749,0.0 0824607,-0.00559326,-0.00280455,0.01057229,0.02026965,0.00625332,0.025 49591,-0.00140007,0.00862481,-0.00128593,-0.24313954,0.11976050,-0.020 17583,-0.03700267,0.00658859,-0.00491744,-0.00016455,-0.00043432,-0.00 093548,0.00045314,-0.00008943,0.00028198,0.28310235,0.02819067,-0.0282 0389,0.00308495,0.11885183,-0.10541959,0.00978056,-0.01168117,0.007630 20,-0.00106881,-0.00082302,-0.00353428,-0.00029218,0.00011769,-0.00044 616,0.00000859,-0.13274937,0.13073635,-0.00227450,0.00669270,0.0049071 5,-0.02267521,0.00396727,-0.04485805,-0.00497997,0.00289539,0.01048412 ,0.00148931,-0.00031467,0.00833060,0.00027772,-0.00006372,-0.00149316, 0.02782532,-0.01186746,0.02649759,-0.00302612,-0.00094437,-0.00074631, -0.00473932,-0.02924918,-0.00457333,-0.03725498,0.00168757,0.00001351, -0.00010100,-0.00007345,0.00040756,0.00009841,-0.00060172,0.00013338,- 0.00017389,-0.00045392,-0.00018419,0.05369153,-0.00030710,-0.00129386, -0.00121120,-0.00937940,-0.02044968,-0.00500856,-0.00196298,-0.3055319 3,-0.04215187,-0.00036958,0.00003401,-0.00164838,-0.00001835,-0.000143 11,0.00012123,-0.00038803,0.00018053,0.00028960,0.00060654,0.34968529, -0.00354103,0.00120626,0.00474394,-0.00326083,-0.01173839,0.00262845,- 0.00023638,-0.03734244,-0.03639597,0.00035089,0.00097856,0.00134807,0. 00013690,-0.00042584,-0.00030186,0.00015768,0.00015610,-0.00164513,-0. 00175721,0.04889113,0.03699488,-0.00527614,0.02914340,-0.00629351,-0.0 0304015,0.00087632,-0.00081867,-0.00010849,0.00009377,0.00037880,-0.03 731138,0.00198007,-0.00068469,-0.00018570,0.00043818,-0.00020425,0.000 08954,0.00061119,0.00010129,-0.00002087,-0.00000541,-0.00003348,0.0537 6744,0.00938004,-0.01890643,0.00615857,0.00008392,-0.00125927,0.001536 94,0.00038372,0.00008265,0.00172262,0.00561145,-0.30016568,0.05694050, 0.00039142,0.00016157,-0.00039285,0.00002898,-0.00011743,-0.00012968,0 .00000287,0.00000511,-0.00035025,-0.00473152,0.34315565,-0.00396601,0. 01292572,0.00161538,-0.00354143,-0.00091849,0.00472157,0.00034008,-0.0 0090284,0.00130866,-0.00106498,0.05212255,-0.04166587,0.00013916,-0.00 025470,-0.00161364,0.00012945,0.00041867,-0.00031809,-0.00003867,0.000 32186,-0.00049589,-0.00080055,-0.06606069,0.04346987,-0.00293061,0.002 19159,-0.00099651,-0.06024181,0.00005280,0.00504771,-0.23861843,0.0836 0982,0.05026750,-0.00328371,-0.03363866,0.00353226,0.00005816,0.000080 52,0.00004667,-0.00147945,-0.00148790,0.00039629,-0.00572750,0.0102844 1,0.00515671,-0.00278683,-0.00078755,0.00190683,0.59372511,0.00117733, -0.00368686,0.00202816,-0.00638383,0.01368125,0.00323123,0.07824621,-0 .10675928,-0.02658758,-0.02308883,-0.03219376,0.00820889,0.00016261,-0 .00005840,-0.00021783,-0.00111117,-0.00095410,-0.00226495,0.02664418,- 0.01812261,-0.01089385,-0.00077057,-0.00009369,-0.00104438,-0.01248650 ,0.56634120,-0.00550090,0.00901680,-0.00370581,-0.00796953,-0.00997815 ,0.00463029,0.06180062,-0.02445655,-0.06349178,0.00893352,0.01148835,0 .00965552,0.00013267,-0.00004012,-0.00081380,-0.00197867,-0.00064961,0 .00374512,0.00560411,-0.00582125,0.00294253,0.00101518,0.00017902,0.00 006697,-0.00463094,0.00809706,0.50451848,-0.00011850,0.00054028,-0.000 24210,-0.00258505,0.00127023,0.00025324,-0.03742333,-0.00303390,-0.010 72171,0.00017338,0.00024808,0.00031322,0.00001083,-0.00000777,-0.00004 718,-0.00050541,-0.00031500,0.00023606,-0.00037668,0.00033820,0.000008 05,0.00008332,-0.00000938,-0.00000184,-0.16674749,-0.06309401,-0.10060 451,0.20574446,0.00036062,-0.00054477,0.00014983,0.00189609,0.00038571 ,-0.00082161,0.00554603,0.00598881,0.00434427,0.00006773,-0.00207530,- 0.00037521,-0.00001356,0.00000314,0.00010683,0.00019156,0.00017035,-0. 00005690,0.00061200,-0.00008666,0.00008297,-0.00034929,-0.00017336,0.0 0002912,-0.06208898,-0.06996401,-0.04881422,0.07323674,0.08910441,0.00 014898,-0.00033612,0.00007636,0.00137692,-0.00037734,-0.00002925,0.002 39397,0.00146818,0.00576040,-0.00007799,0.00029901,-0.00051704,0.00000 127,-0.00000165,0.00002839,0.00024675,0.00017408,-0.00004123,-0.000105 86,0.00009926,0.00005984,0.00007180,0.00003205,0.00000512,-0.10169005, -0.04897966,-0.11547532,0.11725846,0.05891610,0.13944451,0.00094778,-0 .00136672,0.00053667,0.00030714,0.00232643,0.00083861,-0.01732738,-0.0 0079600,0.02739064,-0.00093768,0.00029056,-0.00091377,-0.00002645,0.00 003484,0.00008441,0.00017872,-0.00005143,-0.00072859,-0.00020057,0.000 27395,0.00013661,0.00008352,0.00010145,0.00003490,-0.04482353,-0.01340 292,0.03984376,0.00250268,0.00203349,-0.01985308,0.05533100,-0.0004784 1,0.00074435,-0.00048029,-0.00002146,-0.00109017,-0.00050391,0.0036323 3,0.00556595,-0.00587136,0.00123234,-0.00216594,-0.00012277,0.00000346 ,-0.00001762,0.00002646,-0.00008391,0.00005330,0.00035380,0.00024833,- 0.00020753,-0.00006867,-0.00035396,-0.00002432,0.00058483,-0.01220796, -0.05626640,0.06308909,-0.00047450,0.00542336,-0.00605177,0.01339066,0 .07649308,-0.00043807,0.00082107,-0.00014742,-0.00113746,-0.00120928,- 0.00026976,0.01880546,-0.00105690,-0.01577465,0.00023928,-0.00033010,0 .00030662,0.00000438,0.00000095,0.00000494,-0.00004398,-0.00005141,0.0 0015694,0.00012856,-0.00022524,-0.00009718,-0.00005348,0.00001087,0.00 004309,0.03813728,0.06663619,-0.24427112,-0.00564998,0.00236609,-0.027 76655,-0.05209049,-0.07802260,0.29196325,-0.06026212,-0.00081537,0.005 09089,-0.00287303,-0.00222103,-0.00084024,-0.00409543,0.03417602,0.001 67979,-0.23645929,-0.08249274,0.05445497,-0.00151394,0.00149702,0.0002 7735,0.00006101,-0.00007651,0.00004959,-0.00280606,0.00085362,0.001844 61,-0.00522524,-0.00981569,0.00556194,-0.06914212,0.00183984,-0.001886 62,-0.00059983,-0.02108729,-0.00237937,0.00422703,-0.00522756,0.001551 65,0.59318650,0.00488411,0.01410281,-0.00369625,-0.00147429,-0.0043667 0,-0.00200363,0.02397007,-0.03235397,-0.00575301,-0.07649476,-0.105923 58,0.02962625,0.00098724,-0.00074122,0.00252248,-0.00015338,-0.0000495 7,0.00017533,0.00078784,-0.00002030,0.00107438,-0.02612474,-0.01762615 ,0.01210248,0.00054396,-0.24211972,0.00574133,-0.00915208,-0.02525586, -0.00552956,-0.00322704,-0.02505178,0.01167655,0.01264326,0.56555051,- 0.00848802,0.00937381,0.00427618,-0.00532019,-0.00909217,-0.00308689,0 .00775811,-0.00897376,0.01066068,0.06581087,0.02765135,-0.06642433,-0. 00204998,0.00087478,0.00356456,0.00014133,-0.00000058,-0.00082988,0.00 097690,-0.00016014,0.00001327,0.00699201,0.00704328,0.00192993,-0.0018 4870,0.00426769,-0.06821828,-0.00375640,-0.01652965,0.00274613,0.00222 421,0.02808011,-0.00445545,-0.00526847,-0.01162918,0.50580665,0.000346 98,-0.00226762,0.00096024,0.00092587,0.00140480,0.00045347,-0.00091887 ,-0.00032394,-0.00090279,-0.01736656,0.00204511,0.02722377,0.00017682, 0.00001275,-0.00072565,-0.00002586,-0.00003018,0.00008671,0.00007983,- 0.00009759,0.00004915,-0.00019173,-0.00026515,0.00015264,0.00409179,0. 00381208,0.00242151,-0.00010789,0.00014923,0.00000548,0.00070822,-0.00 032883,0.00000238,-0.04533370,0.01601342,0.04022736,0.05589592,-0.0000 2333,-0.00102994,0.00055886,0.00045845,0.00075250,0.00043672,-0.001203 45,-0.00216243,0.00024771,-0.00289163,0.00588740,0.00500991,0.00008295 ,0.00003836,-0.00035714,-0.00000328,-0.00001959,-0.00002369,0.00035332 ,-0.00005454,-0.00057912,-0.00024141,-0.00019663,0.00007851,0.00578885 ,-0.02713625,-0.02672488,-0.00001117,-0.00197002,0.00026954,0.00036619 ,-0.00160374,-0.00038767,0.01472651,-0.06392040,-0.07290534,-0.0168892 5,0.08571414,-0.00115237,0.00123285,-0.00037016,-0.00045202,-0.0008756 3,-0.00012511,0.00030158,0.00047539,0.00027237,0.01897597,0.00007812,- 0.01606211,-0.00004929,0.00005735,0.00017342,0.00000453,0.00000047,0.0 0000641,-0.00007371,-0.00000616,0.00007725,0.00013986,0.00023306,-0.00 011420,0.00140327,-0.01033568,-0.00223424,0.00015510,0.00015395,0.0000 5725,-0.00002510,0.00053312,0.00091483,0.03864769,-0.07646683,-0.23615 854,-0.05272992,0.08914214,0.28221523,-0.00254230,-0.00129379,0.000311 01,-0.00010647,-0.00054863,-0.00021013,0.00017710,-0.00019768,0.000323 01,-0.03737322,0.00179006,-0.01084480,-0.00050760,0.00031845,0.0002186 5,0.00001043,0.00000531,-0.00004606,0.00007799,0.00001302,-0.00000249, -0.00036331,-0.00034147,0.00002765,-0.00102510,0.00923951,-0.00454057, 0.00066597,-0.00036437,0.00013343,-0.00010556,0.00004663,0.00015561,-0 .16805560,0.05562624,-0.10474362,0.00257264,0.00010073,-0.00556925,0.2 0730903,-0.00185883,0.00041421,0.00079919,-0.00034752,-0.00054925,-0.0 0011887,-0.00003694,-0.00206070,0.00047187,-0.00600106,0.00560701,-0.0 0449995,-0.00018642,0.00016481,0.00004870,0.00001374,-0.00000230,-0.00 010630,0.00035461,-0.00017070,-0.00001848,-0.00062015,-0.00011105,-0.0 0007398,0.02122270,-0.02346308,0.01802458,0.00039948,-0.00152575,0.000 12760,-0.00012146,-0.00199561,-0.00003350,0.05454643,-0.06287622,0.044 40303,-0.00321456,0.00547887,-0.00437095,-0.06446547,0.08058783,0.0014 7715,0.00036527,-0.00009671,0.00016575,0.00037515,0.00006376,-0.000073 47,-0.00021013,-0.00052852,0.00267915,-0.00141922,0.00608535,0.0002594 0,-0.00018173,-0.00003409,0.00000050,0.00000337,0.00003456,0.00005211, -0.00002099,0.00000816,-0.00006978,-0.00009140,0.00006903,-0.00369207, 0.00703002,0.00137602,0.00011176,0.00000133,0.00061206,0.00001564,-0.0 0015147,0.00007595,-0.10573173,0.04454235,-0.12113007,-0.01972594,0.00 384936,-0.02787822,0.12200947,-0.05393107,0.14647539,0.00068021,-0.000 83058,-0.00047796,0.00066904,0.00078206,-0.00049763,-0.00153014,-0.000 19670,-0.00008213,-0.00156483,0.00015626,-0.00016866,0.00015445,0.0000 7058,0.00022163,0.00015000,-0.00005442,0.00022573,0.00003337,-0.000225 52,0.00005750,0.00002340,0.00023266,0.00004321,0.00014613,0.00009659,0 .00003877,-0.00033361,0.00020384,-0.00058386,0.00009903,-0.00006011,0. 00007038,0.00015110,-0.00008879,0.00005541,0.00009745,0.00006284,0.000 06679,-0.00033136,-0.00023521,-0.00057741,0.49578864,-0.00008120,0.001 85453,0.00133217,-0.00003242,0.00164163,-0.00145106,-0.00167250,0.0005 9477,-0.00421502,0.00177099,0.00084156,0.00432248,-0.00030477,-0.00007 167,0.00004128,0.00030920,-0.00007168,-0.00004045,-0.00043985,-0.00023 726,-0.00014303,0.00043759,-0.00021943,0.00014910,0.00018810,-0.000139 30,0.00051816,-0.00007194,-0.00048011,-0.00034892,-0.00000005,0.000113 66,0.00000012,-0.00019594,-0.00019080,-0.00058367,-0.00000328,0.000115 67,-0.00000803,0.00008394,-0.00045314,0.00036354,0.00324039,0.55955989 ,-0.00167922,0.00247058,-0.00023005,-0.00164565,-0.00259637,-0.0000119 3,0.00225832,0.00044635,0.00266205,0.00217296,-0.00030997,0.00244860,0 .00003968,0.00001264,-0.00010732,0.00002286,-0.00001434,-0.00010458,-0 .00008683,0.00001971,-0.00009702,-0.00011083,-0.00001433,-0.00010292,- 0.00021495,0.00021233,-0.00135402,0.00016969,-0.00025070,0.00001082,-0 .00002589,-0.00003589,-0.00003745,-0.00019975,-0.00028332,-0.00130831, -0.00002561,0.00002720,-0.00003879,0.00016120,0.00027512,-0.00003510,0 .13782702,-0.01173358,0.08588098,0.00222350,-0.00820890,-0.00406519,0. 00058401,0.00241738,-0.00528394,-0.01167754,-0.00071779,0.00219805,-0. 00516803,0.00082682,-0.01018542,0.00058413,0.00037008,0.00050625,-0.00 036427,0.00001211,0.00027052,0.00047270,-0.00008545,-0.00081737,-0.000 02743,0.00038270,0.00097904,-0.00178871,-0.00027466,0.00651014,-0.0003 3791,-0.00019147,0.00068448,-0.00052983,0.00032223,0.00047160,-0.00002 932,0.00047346,0.00207528,-0.00023141,-0.00011915,0.00004745,0.0001065 1,0.00000197,-0.00018087,-0.06944025,0.03324691,-0.02705407,0.66323903 ,0.04380524,-0.07321474,0.01004791,0.04809690,0.07465841,0.01066857,-0 .04591427,-0.01627055,-0.08638478,-0.04436804,-0.00710751,-0.08731095, 0.00003013,0.00068499,0.00342168,-0.00038413,-0.00043362,0.00394567,0. 00035881,-0.00527776,0.00987846,0.00031979,0.00172820,0.00250059,-0.00 195884,0.00080706,0.00973132,0.00033526,-0.00012090,-0.00047846,-0.001 02055,0.00040853,0.00025822,-0.00092955,0.00090660,0.00925916,-0.00137 210,-0.00039310,0.00046338,0.00047916,0.00016326,-0.00047413,0.0278279 6,-0.00532869,0.01408210,-0.12137240,0.71029817,-0.03990466,0.06210800 ,-0.01590392,-0.05817222,-0.07744341,-0.02747980,0.04992228,0.00225351 ,0.08502790,0.03393504,-0.00611552,0.05740017,0.00075005,-0.00023837,- 0.00292018,0.00010532,0.00024955,-0.00377761,-0.00030238,0.00484506,-0 .00803809,-0.00027295,-0.00151481,-0.00250329,0.00758724,0.00086160,-0 .02079918,-0.00085332,0.00003462,0.00028437,0.00219741,-0.00128146,-0. 00042425,0.00106017,-0.00104456,-0.00754725,0.00082321,0.00030339,-0.0 0035519,-0.00031509,-0.00008683,0.00026795,-0.02520752,0.01364131,0.00 756747,0.05788771,0.10543991,0.10851322,-0.00051683,0.00059491,-0.0003 2311,-0.00008239,-0.00107282,-0.00032147,-0.00041973,0.00018227,0.0064 4504,0.00004047,-0.00011469,-0.00005144,0.00014775,0.00001932,-0.00005 970,0.00009092,-0.00005437,-0.00004339,-0.00002183,-0.00031202,0.00019 839,-0.00000566,0.00006950,0.00003187,-0.00003848,0.00006753,-0.000143 51,-0.00004635,-0.00000682,0.00001026,0.00005374,-0.00006635,0.0000220 5,-0.00000992,0.00001444,0.00000857,-0.00000972,0.00001187,0.00000822, -0.00002433,-0.00000835,-0.00001695,-0.00255585,0.00190754,-0.00160944 ,-0.22237911,0.13728033,0.02933778,0.25303396,-0.00108364,0.00198181,- 0.00006360,-0.00138036,-0.00181330,-0.00097563,0.00140113,0.00135534,0 .00100036,0.00145994,-0.00044566,0.00239197,-0.00006421,-0.00007120,-0 .00013203,-0.00001801,0.00008159,-0.00007935,-0.00023952,-0.00000568,0 .00060389,-0.00000099,-0.00009688,-0.00018792,-0.00000788,-0.00016219, 0.00000605,0.00000037,0.00002213,0.00002052,-0.00002480,0.00005196,0.0 0000029,0.00004714,-0.00007501,-0.00027635,0.00003642,0.00000552,-0.00 001730,-0.00001997,-0.00002658,0.00000084,-0.00284720,0.00147539,-0.00 162459,0.13502781,-0.13292755,-0.02629534,-0.15175573,0.15650341,0.005 87248,-0.00966316,0.00209517,0.00704425,0.00995134,-0.00194886,-0.0005 5266,-0.00162625,-0.02706021,-0.00546677,-0.00046782,-0.01048587,-0.00 007603,0.00005157,0.00038868,-0.00006205,-0.00001856,0.00053132,0.0004 1256,0.00019656,-0.00031004,0.00002003,0.00019197,0.00030089,-0.000269 42,0.00024451,0.00069423,0.00007645,0.00003661,-0.00013784,-0.00005254 ,-0.00000850,-0.00003868,-0.00017660,0.00015021,0.00119564,-0.00017259 ,-0.00004228,0.00005619,0.00007735,0.00001388,-0.00008487,-0.00164597, 0.00057293,-0.00048891,0.03765181,-0.04342838,-0.01841461,-0.03435047, 0.02843017,0.03839877,0.00135675,-0.00380283,-0.00492791,0.00276354,0. 00910962,-0.00442778,-0.00582347,-0.00145793,-0.01144804,-0.01238848,0 .00083996,0.00085902,-0.00037180,0.00000750,0.00033127,0.00058788,-0.0 0033932,0.00058084,-0.00001745,-0.00035121,0.00104116,0.00047820,0.000 12640,-0.00068850,-0.00003447,-0.00036361,0.00223729,0.00011465,-0.000 01306,-0.00018675,-0.00025402,0.00012455,0.00004741,-0.00184015,0.0006 1432,0.00665837,-0.00054090,-0.00030953,0.00049537,-0.00035005,0.00023 374,0.00068398,-0.06831718,-0.03572934,-0.02489471,-0.06760980,-0.0121 3288,0.01342150,0.00285509,0.02332206,-0.00108081,0.65875374,-0.052374 19,0.07731750,-0.01663940,-0.04486319,-0.07758647,-0.00665929,0.046108 01,-0.00102135,0.09034020,0.04876417,-0.01051838,0.09198894,0.00039367 ,-0.00067274,-0.00411130,0.00001221,0.00049103,-0.00361411,-0.00035972 ,0.00165096,-0.00271177,-0.00028722,-0.00612772,-0.01003079,0.00096606 ,0.00041637,-0.00963708,-0.00049490,0.00018501,0.00047397,0.00141099,- 0.00041003,-0.00045934,0.00236549,0.00017541,-0.01087406,0.00113703,0. 00048128,-0.00030173,-0.00038634,-0.00009877,0.00050992,-0.03023859,-0 .00795880,-0.01370735,0.01818988,-0.36957217,-0.06863086,0.00469507,-0 .02830075,0.01408293,0.12336360,0.70082540,-0.05643928,0.07080713,-0.0 3085233,-0.03661172,-0.05927652,-0.01202934,0.03127045,0.00987956,0.05 200688,0.04736529,0.00388319,0.08026146,0.00009003,-0.00042285,-0.0035 3278,0.00074506,0.00005959,-0.00274163,-0.00027441,0.00128117,-0.00243 414,-0.00021704,-0.00497382,-0.00722612,0.00098805,0.00060331,-0.00704 331,-0.00028751,0.00008509,0.00023633,0.00074505,-0.00028526,-0.000313 44,0.00753752,-0.00195243,-0.02024278,0.00212851,0.00126679,-0.0004837 5,-0.00082833,-0.00002745,0.00024811,-0.02335313,-0.01322728,0.0090983 7,0.01141023,0.08367388,-0.10585624,0.00108341,-0.00454102,0.01118866, 0.05230765,-0.13780731,0.12192764,-0.00012025,0.00107526,-0.00040281,- 0.00051993,-0.00064564,-0.00028793,0.00005925,0.00012405,-0.00002620,- 0.00038656,0.00014920,0.00645935,0.00009038,0.00005224,-0.00004650,0.0 0014633,-0.00001956,-0.00006028,-0.00000475,-0.00006644,0.00003226,-0. 00002872,0.00032387,0.00019316,-0.00000937,-0.00001306,0.00000582,-0.0 0002462,0.00000744,-0.00001756,-0.00000898,-0.00001169,0.00000868,-0.0 0003774,-0.00007350,-0.00013891,0.00005234,0.00006719,0.00001830,-0.00 004627,0.00000637,0.00001050,-0.00257041,-0.00206275,-0.00152860,0.003 33151,-0.00409306,0.00124814,0.00040907,-0.00008414,-0.00011154,-0.217 44632,-0.13680985,0.03686278,0.24757466,0.00180796,-0.00228623,0.00098 287,0.00137337,0.00254562,0.00003515,-0.00175975,-0.00061067,-0.002956 11,-0.00147158,0.00128811,-0.00249331,0.00001467,0.00008962,0.00010320 ,0.00006329,-0.00006489,0.00015721,0.00000365,-0.00009726,0.00021126,0 .00026269,-0.00004388,-0.00062134,-0.00005567,-0.00006499,0.00034708,0 .00002426,-0.00002718,-0.00000429,-0.00004624,0.00000817,0.00002019,-0 .00000466,-0.00017442,0.00004380,0.00002139,0.00005328,-0.00000511,0.0 0000348,0.00001870,-0.00002966,0.00267854,0.00153598,0.00148454,-0.022 78436,-0.02918648,0.00685002,0.00008261,0.00017355,-0.00058249,-0.1341 0299,-0.13328424,0.03345337,0.15109794,0.15811047,0.00712004,-0.009877 36,-0.00139670,0.00569284,0.00975940,0.00154898,-0.00539358,-0.0001668 1,-0.01037366,-0.00053708,0.00004155,-0.02713032,-0.00006192,0.0000432 7,0.00052770,-0.00007893,-0.00002784,0.00038597,0.00002282,-0.00017063 ,0.00029976,0.00040408,-0.00021085,-0.00027124,-0.00017190,-0.00008019 ,0.00118438,0.00007620,-0.00001602,-0.00008377,-0.00017044,0.00004199, 0.00005306,-0.00026687,-0.00019615,0.00071884,-0.00005625,0.00000127,- 0.00003859,0.00007837,-0.00004457,-0.00013512,-0.00178862,-0.00071326, -0.00054283,0.00040500,-0.01189620,0.01160775,-0.00012199,0.00046381,- 0.00190295,0.04477296,0.05079128,-0.02281074,-0.04267505,-0.03594237,0 .04215513,0.00163518,-0.00197558,0.00007750,0.00152965,0.00254405,-0.0 0038410,-0.00225142,-0.00022653,-0.00257803,-0.00239510,0.00090302,-0. 00012111,0.00011971,0.00009001,0.00023835,0.00021052,-0.00012498,0.000 25321,0.00004953,-0.00023299,0.00004486,0.00001326,0.00034720,0.000108 36,0.00014134,0.00008552,0.00037407,-0.00009927,-0.00002762,-0.0000018 6,-0.00005077,-0.00008425,0.00002804,0.00015686,-0.00013439,0.00000510 ,0.00011567,0.00012858,0.00004293,-0.00047361,0.00045280,-0.00065822,0 .02032491,-0.00063840,0.00311360,-0.00470403,-0.00314396,0.00145183,0. 00070628,0.00080613,-0.00031166,-0.02671547,0.04442296,-0.01541703,0.0 0030566,0.00036629,-0.00044002,0.27543578,-0.00178102,0.00299784,0.000 27003,-0.00177467,-0.00256159,-0.00015315,0.00219773,0.00067599,0.0026 1116,0.00281465,-0.00127160,-0.00024009,-0.00020531,-0.00018587,-0.000 16784,-0.00017506,0.00017140,-0.00025347,-0.00013387,0.00018733,-0.000 19704,0.00053214,-0.00081081,0.00095936,-0.00002749,-0.00003409,-0.000 35106,0.00001008,0.00005761,-0.00033204,0.00012208,0.00011939,-0.00000 864,0.00003087,0.00044163,0.00045835,-0.00010085,-0.00016804,-0.000029 29,0.00012201,-0.00090826,0.00104636,0.00416281,-0.13172884,0.00566009 ,0.00391773,0.00484605,-0.00158176,0.00000670,-0.00003005,0.00069046,0 .02690685,-0.02637936,0.01063239,0.00019811,-0.00137102,0.00013699,-0. 42032207,0.91309940,-0.00091518,0.00139407,-0.00014621,-0.00070550,-0. 00130589,-0.00009703,0.00066068,0.00007666,0.00129395,0.00095950,0.000 41813,0.00105461,0.00007147,0.00004320,-0.00005480,0.00005558,-0.00001 395,-0.00003155,-0.00002345,-0.00004655,-0.00003962,0.00041481,-0.0000 1277,0.00035909,-0.00001996,0.00001166,-0.00031511,-0.00005766,-0.0000 1387,-0.00001340,0.00001983,-0.00000372,0.00001527,-0.00039512,0.00033 958,-0.00117024,-0.00001238,-0.00001739,0.00004943,0.00019682,-0.00018 660,-0.00050869,0.00259304,0.00451304,0.01174959,-0.00183457,0.0017639 4,-0.00081683,0.00031493,0.00043645,-0.00053565,-0.01399114,0.01198034 ,0.01049255,-0.00060864,0.00089051,-0.00040588,0.09535108,-0.16507312, 0.06009423,0.00153831,-0.00250500,-0.00024362,0.00158192,0.00195631,-0 .00002398,-0.00233544,-0.00092258,-0.00007977,-0.00222108,0.00003877,- 0.00255612,0.00020584,0.00013901,0.00024167,0.00011710,-0.00007202,0.0 0024011,0.00002360,-0.00032648,0.00014143,0.00004380,0.00023219,0.0000 2911,0.00015342,0.00013096,0.00000363,-0.00046115,-0.00047571,-0.00060 459,0.00011533,-0.00012237,0.00004931,0.00014027,-0.00006078,0.0003745 6,-0.00005037,0.00008225,0.00002324,-0.00009891,0.00002549,-0.00000907 ,0.02034021,0.00348346,0.00303263,-0.02544777,-0.04516813,-0.01283243, 0.00031748,-0.00035832,-0.00041467,-0.00467334,0.00307008,0.00126408,0 .00071938,-0.00080617,-0.00025707,0.00118830,0.00139997,0.00061241,0.2 6077106,0.00179893,-0.00250282,0.00028428,0.00171863,0.00296449,-0.000 44291,-0.00279034,-0.00133435,0.00036677,-0.00221206,0.00049580,-0.002 63168,0.00017924,0.00019114,0.00024585,0.00021329,-0.00017786,0.000179 11,-0.00049482,-0.00087694,-0.00089087,0.00012973,0.00020637,0.0001841 1,-0.00005386,0.00039213,-0.00054011,-0.00010681,-0.00094742,-0.000982 37,0.00010381,-0.00016562,0.00004243,0.00002701,-0.00001578,0.00034456 ,-0.00012425,0.00011876,0.00000313,-0.00001518,0.00007729,0.00032802,- 0.00134299,-0.13192208,0.00221977,-0.02760604,-0.02879154,-0.00880188, -0.00019890,-0.00143102,-0.00008685,-0.00415781,0.00482012,0.00131012, 0.00002414,-0.00010791,-0.00072330,-0.00118067,-0.00919847,0.00007488, 0.41315560,0.94308947,-0.00082073,0.00142323,-0.00018516,-0.00098661,- 0.00157192,-0.00004866,0.00110135,-0.00027483,0.00106464,0.00078009,-0 .00002018,0.00144001,0.00004606,0.00000281,-0.00004458,0.00006071,-0.0 0003570,-0.00006158,0.00044250,0.00008826,0.00041040,-0.00003076,0.000 03307,-0.00005245,-0.00037668,-0.00042726,-0.00109845,0.00018840,0.000 22540,-0.00041431,-0.00001672,0.00002880,0.00004614,-0.00001891,-0.000 02937,-0.00033119,0.00002653,-0.00000104,0.00001475,-0.00005697,0.0000 0787,-0.00003168,0.00274880,0.00332982,0.01188308,-0.01233716,-0.01015 102,0.01158976,-0.00057888,-0.00084362,-0.00034868,-0.00159528,-0.0021 0143,-0.00078830,0.00032216,-0.00045708,-0.00047235,0.00067958,0.00040 732,-0.00051727,0.07042781,0.11930786,0.04474378,-0.00441561,0.0089356 6,0.00142301,-0.00527813,-0.00496836,-0.00108574,0.00452349,0.00328839 ,-0.00964996,0.00829026,0.00008088,0.01351554,-0.00091142,-0.00044536, -0.00055518,-0.00002449,0.00014073,-0.00045716,-0.00011350,0.00105809, 0.00100707,0.00007273,-0.00073625,-0.00067100,0.00054733,-0.00064757,0 .00021641,0.00030943,0.00033025,0.00263261,-0.00052130,0.00049292,-0.0 0019136,-0.00017969,-0.00024267,-0.00186388,0.00022948,-0.00002657,-0. 00011654,0.00016300,0.00005026,0.00055230,-0.19806192,0.10633209,-0.04 813513,-0.23027245,-0.03741048,-0.03640814,-0.02906919,-0.00355815,-0. 00703688,-0.02865453,-0.06160708,-0.02181618,-0.00252793,0.00071567,0. 00058533,-0.00324443,-0.02204502,-0.00171813,-0.24831029,-0.39864999,- 0.05709176,0.68165148,-0.00260187,0.00342876,-0.00101443,-0.00277471,- 0.00537918,0.00116769,0.00458834,0.00210068,0.00030647,0.00246710,-0.0 0179520,0.00308477,-0.00012753,-0.00027297,-0.00032015,-0.00032296,0.0 0022511,-0.00018845,0.00102790,0.00099884,0.00178194,-0.00028972,-0.00 021159,-0.00048250,-0.00023667,-0.00039591,-0.00011829,0.00030318,0.00 194287,0.00062383,-0.00014691,0.00023579,0.00000410,-0.00011705,-0.000 10685,-0.00088901,0.00025382,-0.00021223,0.00006427,-0.00004801,-0.000 17124,-0.00090226,0.12667737,-0.14045989,0.03863406,-0.06203109,-0.069 21877,-0.02218892,0.01104645,0.00776714,0.00184085,-0.04834882,-0.0597 5180,-0.01528162,0.00236615,-0.00386435,0.00097315,-0.00199878,0.01496 961,-0.00121416,-0.37442698,-0.79061881,-0.10946351,0.37447294,1.19741 467,0.00474165,-0.00856553,0.00088403,0.00530672,0.00871514,0.00014877 ,-0.01161642,-0.00035915,-0.01785089,-0.00489255,-0.00010596,-0.007768 76,-0.00015622,0.00002528,0.00038971,-0.00013796,0.00009678,0.00045072 ,-0.00015570,0.00029196,0.00010147,0.00014421,0.00000073,0.00025573,-0 .00035742,-0.00109297,-0.00057116,0.00312901,0.00020860,-0.00483140,-0 .00011097,0.00012545,-0.00001379,-0.00019181,-0.00045221,0.00066225,-0 .00009486,-0.00001270,0.00002751,0.00025170,-0.00012512,0.00004630,-0. 04857909,0.03452228,-0.06532486,-0.04669516,-0.03140842,-0.07689702,0. 00091224,0.00270270,0.00305970,-0.00986853,-0.00276386,0.01069609,-0.0 0089860,0.00144072,0.00373042,-0.00239328,-0.00604969,0.00340521,-0.05 682847,-0.11512688,-0.06985035,0.15010455,0.10633161,0.21979762,-0.005 37563,0.00489315,-0.00133506,-0.00432154,-0.00893436,0.00192194,0.0083 0197,0.00082993,0.01348838,0.00462603,-0.00379164,-0.00946231,-0.00002 717,-0.00016987,-0.00044993,-0.00091740,0.00040377,-0.00058368,0.00005 781,0.00070088,-0.00071505,-0.00008331,-0.00101155,0.00109498,-0.00018 615,0.00013362,-0.00188302,0.00016238,-0.00001711,0.00053671,0.0002322 1,0.00002835,-0.00011707,0.00053992,0.00066873,0.00016932,-0.00051566, -0.00051136,-0.00016190,0.00032101,-0.00021131,0.00271792,-0.19395666, -0.10976774,-0.04158565,-0.03053402,0.06073868,-0.02546264,-0.00247514 ,-0.00065827,0.00062669,-0.23187291,0.03251776,-0.03855699,-0.02895649 ,0.00251590,-0.00713702,-0.26200019,0.40414656,-0.08096836,-0.00365919 ,0.02158043,-0.00291329,0.05580175,-0.02973071,0.01838660,0.69484255,0 .00305995,-0.00578095,-0.00085383,0.00273245,0.00383377,0.00087479,-0. 00255932,-0.00200378,-0.00315263,-0.00519457,0.00189683,-0.00158284,0. 00031203,0.00023086,0.00019361,0.00010655,-0.00024518,0.00034672,0.000 30305,-0.00016669,0.00049425,-0.00105015,0.00084435,-0.00179871,0.0001 0902,-0.00002337,0.00089246,0.00006531,-0.00011217,0.00091775,-0.00025 019,-0.00021917,-0.00005241,0.00023027,-0.00030857,0.00011396,0.000131 43,0.00022074,-0.00002048,-0.00014763,0.00190059,-0.00100317,-0.130071 84,-0.14846996,-0.03497410,0.04819979,-0.05665714,0.01863504,-0.002388 88,-0.00403231,-0.00052980,0.05646320,-0.06467967,0.02086166,-0.011611 89,0.00735972,-0.00218699,0.37994694,-0.76291765,0.14594652,0.00152717 ,0.01573545,0.00052130,0.03444622,-0.15662609,0.01160278,-0.37436032,1 .17021875,0.00525313,-0.00828594,0.00066713,0.00445518,0.00843370,0.00 035637,-0.00473329,-0.00029147,-0.00755167,-0.01138565,-0.00091860,-0. 01772661,-0.00015391,-0.00008581,0.00044412,-0.00016116,0.00000795,0.0 0037220,0.00012808,0.00002539,0.00022719,-0.00009201,-0.00033141,0.000 21860,-0.00020229,0.00049112,0.00057753,0.00024653,0.00013739,-0.00001 122,-0.00007982,0.00002408,0.00002975,-0.00040178,0.00108607,-0.000671 45,-0.00011466,-0.00014017,-0.00000566,0.00321301,-0.00054817,-0.00489 935,-0.04098715,-0.03084200,-0.06151882,-0.01264331,0.00639737,0.00947 617,-0.00075292,-0.00102039,0.00384870,-0.05032700,0.02988232,-0.07980 000,0.00164092,-0.00292801,0.00335293,-0.07946273,0.15156385,-0.083866 01,-0.00258957,0.00533652,0.00304808,0.01676027,-0.00275079,-0.0005436 2,0.17238984,-0.15524427,0.23397930\\0.00003306,-0.00000993,0.00000747 ,-0.00002987,-0.00002869,-0.00002003,0.00003604,-0.00003089,0.00001192 ,-0.00000239,0.00004115,-0.00002336,-0.00000070,-0.00000044,0.00000555 ,-0.00000109,0.00000180,-0.00000599,-0.00000334,0.00000096,0.00001281, -0.00000557,0.,0.00000426,0.00000571,-0.00005827,0.00001607,-0.0000268 5,-0.00001402,0.00003927,-0.00000708,-0.00000614,-0.00000117,-0.000004 95,0.00007963,0.00002020,0.00000715,0.00000693,0.00000316,-0.00000017, 0.00001276,-0.00008090,0.00002772,-0.00002620,0.00005160,-0.00000345,- 0.00001422,-0.00003653,-0.00000267,0.00004075,0.00003179,-0.00001922,- 0.00001621,-0.00000170,-0.00001798,0.00000938,-0.00000571,0.00002552,- 0.00001468,0.00001704,-0.00000587,0.00001281,-0.00003481,0.00001795,0. 00010100,-0.00003626,-0.00002195,-0.00008745,0.00002531\\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 18:24:42 2011.