Entering Link 1 = C:\G03W\l1.exe PID= 3436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=EXO_TS_OPT1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- EXO_TS_OPT1 ----------- 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-06 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 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-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.9363409979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.107D+01 DiagD=T ESCF= 37.146056 Diff= 0.328D+02 RMSDP= 0.188D+00. It= 2 PL= 0.972D-01 DiagD=T ESCF= 10.302403 Diff=-0.268D+02 RMSDP= 0.874D-02. It= 3 PL= 0.417D-01 DiagD=F ESCF= 8.239634 Diff=-0.206D+01 RMSDP= 0.526D-02. It= 4 PL= 0.914D-02 DiagD=F ESCF= 7.723310 Diff=-0.516D+00 RMSDP= 0.100D-02. It= 5 PL= 0.305D-02 DiagD=F ESCF= 7.878213 Diff= 0.155D+00 RMSDP= 0.545D-03. It= 6 PL= 0.186D-02 DiagD=F ESCF= 7.872824 Diff=-0.539D-02 RMSDP= 0.766D-03. It= 7 PL= 0.702D-03 DiagD=F ESCF= 7.865918 Diff=-0.691D-02 RMSDP= 0.129D-03. It= 8 PL= 0.496D-03 DiagD=F ESCF= 7.869017 Diff= 0.310D-02 RMSDP= 0.856D-04. It= 9 PL= 0.333D-03 DiagD=F ESCF= 7.868902 Diff=-0.115D-03 RMSDP= 0.173D-03. It= 10 PL= 0.502D-04 DiagD=F ESCF= 7.868608 Diff=-0.294D-03 RMSDP= 0.159D-04. It= 11 PL= 0.649D-04 DiagD=F ESCF= 7.868782 Diff= 0.174D-03 RMSDP= 0.959D-05. It= 12 PL= 0.407D-04 DiagD=F ESCF= 7.868781 Diff=-0.143D-05 RMSDP= 0.191D-04. It= 13 PL= 0.586D-05 DiagD=F ESCF= 7.868777 Diff=-0.356D-05 RMSDP= 0.186D-05. It= 14 PL= 0.725D-05 DiagD=F ESCF= 7.868779 Diff= 0.207D-05 RMSDP= 0.114D-05. It= 15 PL= 0.474D-05 DiagD=F ESCF= 7.868779 Diff=-0.199D-07 RMSDP= 0.236D-05. It= 16 PL= 0.565D-06 DiagD=F ESCF= 7.868779 Diff=-0.538D-07 RMSDP= 0.199D-06. 4-point extrapolation. It= 17 PL= 0.836D-06 DiagD=F ESCF= 7.868779 Diff= 0.325D-07 RMSDP= 0.118D-06. It= 18 PL= 0.490D-06 DiagD=F ESCF= 7.868779 Diff= 0.150D-08 RMSDP= 0.211D-06. It= 19 PL= 0.129D-06 DiagD=F ESCF= 7.868779 Diff=-0.225D-08 RMSDP= 0.305D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 67 J= 59 Difference= 1.4053865437D-04 Max difference between analytic and numerical forces: I= 59 Difference= 1.4875795370D-04 Energy= 0.289177967582 NIter= 20. Dipole moment= 1.940718 -0.335434 -0.257790 ********************************************************************** 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 -- -1.69084 -1.48937 -1.47058 -1.38217 -1.24337 Alpha occ. eigenvalues -- -1.21630 -1.20268 -0.99464 -0.90966 -0.87506 Alpha occ. eigenvalues -- -0.83736 -0.83032 -0.73407 -0.68761 -0.66815 Alpha occ. eigenvalues -- -0.65109 -0.64235 -0.60587 -0.58909 -0.58781 Alpha occ. eigenvalues -- -0.57142 -0.55533 -0.54839 -0.53819 -0.48965 Alpha occ. eigenvalues -- -0.47239 -0.46675 -0.45950 -0.44775 -0.43471 Alpha occ. eigenvalues -- -0.43122 -0.42663 -0.36170 -0.34307 Alpha virt. eigenvalues -- -0.03216 -0.02159 0.03298 0.04129 0.05279 Alpha virt. eigenvalues -- 0.05772 0.08044 0.09149 0.10659 0.10727 Alpha virt. eigenvalues -- 0.11278 0.11957 0.12752 0.13042 0.13784 Alpha virt. eigenvalues -- 0.13945 0.14292 0.14860 0.15151 0.15507 Alpha virt. eigenvalues -- 0.15556 0.15976 0.17622 0.17839 0.18378 Alpha virt. eigenvalues -- 0.18774 0.21608 0.21807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166560 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092038 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857300 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857463 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 4.209777 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839455 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885418 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225503 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 0.884527 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.297483 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204796 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.806055 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.244292 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 0.800796 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.305824 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.294857 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.620681 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.610887 Mulliken atomic charges: 1 1 C -0.166560 2 C -0.155772 3 C -0.109444 4 C -0.092038 5 H 0.142700 6 H 0.142537 7 H 0.148320 8 H 0.147374 9 C -0.209777 10 H 0.160545 11 H 0.114582 12 C -0.225503 13 H 0.115473 14 H 0.173234 15 O -0.297483 16 C -0.204796 17 H 0.193945 18 C -0.244292 19 H 0.199204 20 O -0.305824 21 O -0.294857 22 C 0.379319 23 C 0.389113 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023861 2 C -0.013235 3 C 0.038876 4 C 0.055336 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.065350 10 H 0.000000 11 H 0.000000 12 C 0.063204 13 H 0.000000 14 H 0.000000 15 O -0.297483 16 C -0.010851 17 H 0.000000 18 C -0.045088 19 H 0.000000 20 O -0.305824 21 O -0.294857 22 C 0.379319 23 C 0.389113 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.236975 2 C -0.184925 3 C -0.129287 4 C -0.069827 5 H 0.133898 6 H 0.133212 7 H 0.130243 8 H 0.127514 9 C -0.160818 10 H 0.098245 11 H 0.067955 12 C -0.205841 13 H 0.070407 14 H 0.144469 15 O -0.814636 16 C -0.151353 17 H 0.154983 18 C -0.256047 19 H 0.167796 20 O -0.839830 21 O -0.800126 22 C 1.306973 23 C 1.314281 Sum of APT charges= 0.00031 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.103078 2 C -0.051713 3 C 0.000956 4 C 0.057687 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.005382 10 H 0.000000 11 H 0.000000 12 C 0.009035 13 H 0.000000 14 H 0.000000 15 O -0.814636 16 C 0.003630 17 H 0.000000 18 C -0.088250 19 H 0.000000 20 O -0.839830 21 O -0.800126 22 C 1.306973 23 C 1.314281 Sum of APT charges= 0.00031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044096561 -0.029822243 0.057457411 2 6 0.050207289 0.035068239 0.065145486 3 6 -0.018199472 -0.020855796 0.046649098 4 6 -0.017009134 0.020488917 0.042282140 5 1 0.001368170 0.000377407 0.000706960 6 1 0.001626058 -0.000412019 0.001058620 7 1 -0.001023746 -0.003694720 0.003059789 8 1 -0.000841671 0.002526355 0.000468117 9 6 -0.003153802 0.016822289 0.119560964 10 1 -0.041609665 -0.002263053 0.123255361 11 1 -0.001494714 0.000124572 0.000762038 12 6 -0.000189312 -0.013333680 0.113054549 13 1 -0.001288643 -0.000209132 0.000862392 14 1 -0.037819639 0.001117685 0.118466617 15 8 -0.033957024 0.015834706 -0.086486555 16 6 0.011205458 -0.029553827 -0.093923279 17 1 0.007659817 -0.008887203 -0.046162944 18 6 0.004983292 0.026907087 -0.098544444 19 1 0.005437507 0.005604046 -0.043342749 20 8 -0.020750292 0.065342416 -0.067205241 21 8 -0.011106499 -0.054124968 -0.044007703 22 6 0.030178272 -0.015147586 -0.105243756 23 6 0.031681189 -0.011909493 -0.107872870 ------------------------------------------------------------------- Cartesian Forces: Max 0.123255361 RMS 0.046955177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.237962116 RMS 0.039295469 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02649 0.00870 0.01400 0.01550 0.01774 Eigenvalues --- 0.02012 0.02069 0.02351 0.02546 0.02846 Eigenvalues --- 0.03074 0.03452 0.03746 0.04161 0.04378 Eigenvalues --- 0.04889 0.05756 0.05911 0.06066 0.06472 Eigenvalues --- 0.06566 0.08046 0.09718 0.10844 0.11092 Eigenvalues --- 0.11484 0.11702 0.11767 0.12952 0.13369 Eigenvalues --- 0.15071 0.15223 0.17635 0.19302 0.20148 Eigenvalues --- 0.22110 0.23222 0.24473 0.26511 0.27983 Eigenvalues --- 0.29189 0.30723 0.32740 0.34406 0.35264 Eigenvalues --- 0.35956 0.36589 0.36878 0.37493 0.40091 Eigenvalues --- 0.41466 0.42987 0.43228 0.45068 0.45559 Eigenvalues --- 0.52683 0.56468 0.58300 0.72793 0.74780 Eigenvalues --- 0.85728 1.22368 1.240041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09823 -0.05287 0.00237 -0.05796 -0.05926 R6 R7 R8 R9 R10 1 0.00482 -0.05079 -0.01608 -0.00932 -0.01010 R11 R12 R13 R14 R15 1 -0.00713 -0.00154 0.00945 0.00875 -0.02702 R16 R17 R18 R19 R20 1 0.00763 -0.00181 -0.03081 0.01445 0.00649 R21 R22 R23 R24 R25 1 0.01107 -0.10380 0.00391 0.01410 0.01769 R26 R27 A1 A2 A3 1 0.00038 0.00076 0.04072 -0.05292 0.01220 A4 A5 A6 A7 A8 1 0.06208 -0.06438 0.00231 0.04967 -0.11071 A9 A10 A11 A12 A13 1 0.06104 0.05184 -0.09674 0.04490 0.06853 A14 A15 A16 A17 A18 1 -0.05133 0.05771 -0.02195 -0.01980 -0.03905 A19 A20 A21 A22 A23 1 0.03378 0.04698 -0.03765 0.05002 -0.03501 A24 A25 A26 A27 A28 1 -0.00548 -0.02440 0.03482 -0.00777 0.06742 A29 A30 A31 A32 A33 1 -0.09340 0.02601 0.04975 0.01181 -0.06160 A34 A35 A36 A37 A38 1 -0.00319 0.04031 -0.00452 -0.01729 0.01331 A39 A40 A41 A42 A43 1 0.00398 -0.00248 0.02332 0.00738 -0.01277 A44 A45 D1 D2 D3 1 0.01745 -0.00469 -0.02258 0.09752 -0.12358 D4 D5 D6 D7 D8 1 -0.00348 -0.07018 -0.22212 0.03527 -0.11666 D9 D10 D11 D12 D13 1 0.03238 0.27247 -0.09302 0.14707 -0.19682 D14 D15 D16 D17 D18 1 -0.21372 -0.26504 0.02989 0.01300 -0.03833 D19 D20 D21 D22 D23 1 0.20790 0.16515 0.14293 0.06443 0.02167 D24 D25 D26 D27 D28 1 -0.00054 -0.09768 -0.06034 0.00744 0.02811 D29 D30 D31 D32 D33 1 0.07204 0.12330 -0.08785 -0.04392 0.00734 D34 D35 D36 D37 D38 1 -0.02945 0.01449 0.06574 -0.03132 -0.05693 D39 D40 D41 D42 D43 1 -0.04671 0.08630 -0.00246 0.05460 0.00653 D44 D45 D46 D47 D48 1 0.01950 0.02392 -0.01243 -0.05781 -0.02335 D49 D50 D51 D52 D53 1 0.01628 0.03967 0.01190 0.06693 0.25028 D54 D55 D56 D57 D58 1 -0.21389 -0.03054 -0.20173 -0.19533 -0.23852 D59 D60 D61 D62 D63 1 0.04966 0.05606 0.01287 -0.00227 -0.00454 D64 D65 D66 D67 1 0.03026 0.16186 0.15960 0.19439 RFO step: Lambda0=2.332389332D-02 Lambda=-2.79560618D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.02568743 RMS(Int)= 0.00049933 Iteration 2 RMS(Cart)= 0.00047738 RMS(Int)= 0.00027255 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73575 0.02251 0.00000 -0.01634 -0.01637 2.71938 R2 2.53608 0.03184 0.00000 0.01576 0.01577 2.55185 R3 2.07866 0.00139 0.00000 -0.00034 -0.00034 2.07832 R4 3.65922 0.11604 0.00000 0.08127 0.08118 3.74040 R5 2.53607 0.03156 0.00000 0.01710 0.01710 2.55317 R6 2.07866 0.00163 0.00000 -0.00095 -0.00095 2.07771 R7 3.68972 0.11334 0.00000 0.07978 0.07974 3.76945 R8 2.08078 0.00371 0.00000 0.00405 0.00405 2.08482 R9 2.80013 0.01297 0.00000 0.00298 0.00299 2.80312 R10 2.08078 0.00254 0.00000 0.00276 0.00276 2.08354 R11 2.80013 0.00987 0.00000 0.00234 0.00236 2.80249 R12 2.12688 0.10130 0.00000 0.02132 0.02137 2.14825 R13 2.12689 0.00132 0.00000 -0.00290 -0.00290 2.12399 R14 2.87571 0.00487 0.00000 -0.00303 -0.00280 2.87290 R15 2.46198 0.23796 0.00000 0.11925 0.11925 2.58123 R16 2.12689 0.00127 0.00000 -0.00245 -0.00245 2.12444 R17 2.12688 0.10433 0.00000 0.02183 0.02203 2.14891 R18 2.48518 0.23325 0.00000 0.11964 0.11976 2.60493 R19 2.66305 0.05948 0.00000 0.00585 0.00565 2.66869 R20 2.66305 0.04004 0.00000 0.00320 0.00297 2.66602 R21 2.06077 0.00571 0.00000 0.00048 0.00048 2.06125 R22 2.54869 0.00292 0.00000 0.02153 0.02161 2.57030 R23 2.82969 0.03340 0.00000 0.00047 0.00050 2.83020 R24 2.06077 0.00896 0.00000 0.00038 0.00038 2.06115 R25 2.82967 0.02826 0.00000 -0.00389 -0.00393 2.82573 R26 2.29884 0.07253 0.00000 0.00620 0.00620 2.30504 R27 2.29884 0.05589 0.00000 0.00410 0.00410 2.30293 A1 2.10636 0.00063 0.00000 -0.00872 -0.00899 2.09737 A2 2.05052 -0.00062 0.00000 0.01215 0.01219 2.06271 A3 2.12631 -0.00001 0.00000 -0.00343 -0.00339 2.12292 A4 2.10636 -0.00679 0.00000 -0.01482 -0.01514 2.09122 A5 2.05052 0.00300 0.00000 0.01537 0.01536 2.06588 A6 2.12631 0.00380 0.00000 -0.00055 -0.00056 2.12576 A7 2.11799 0.00203 0.00000 -0.01005 -0.01026 2.10772 A8 2.15354 -0.00202 0.00000 0.02322 0.02272 2.17626 A9 2.01166 -0.00001 0.00000 -0.01317 -0.01337 1.99828 A10 2.11799 0.00203 0.00000 -0.01094 -0.01096 2.10702 A11 2.15354 -0.00237 0.00000 0.02026 0.01998 2.17352 A12 2.01166 0.00034 0.00000 -0.00931 -0.00932 2.00233 A13 1.88611 -0.01319 0.00000 -0.01965 -0.01963 1.86648 A14 1.88608 0.00221 0.00000 0.01175 0.01182 1.89791 A15 2.02329 0.00759 0.00000 -0.01041 -0.01081 2.01248 A16 1.85632 0.01668 0.00000 0.01225 0.01220 1.86852 A17 1.90251 -0.01127 0.00000 -0.00146 -0.00167 1.90084 A18 1.90248 -0.00082 0.00000 0.00943 0.00958 1.91206 A19 2.19842 0.02982 0.00000 0.00708 0.00733 2.20575 A20 2.02329 0.00296 0.00000 -0.00953 -0.00988 2.01341 A21 1.88607 0.00888 0.00000 0.01175 0.01193 1.89800 A22 1.88612 -0.02251 0.00000 -0.01937 -0.01946 1.86666 A23 1.90249 -0.00538 0.00000 0.00647 0.00652 1.90900 A24 1.90251 0.00407 0.00000 0.00133 0.00129 1.90381 A25 1.85631 0.01304 0.00000 0.01107 0.01101 1.86733 A26 2.15308 0.03668 0.00000 0.01112 0.01143 2.16451 A27 1.87644 0.00224 0.00000 0.00289 0.00276 1.87920 A28 2.27528 -0.05527 0.00000 -0.03394 -0.03437 2.24091 A29 2.12333 0.04421 0.00000 0.03672 0.03607 2.15940 A30 1.88458 0.01107 0.00000 -0.00279 -0.00303 1.88155 A31 2.27516 -0.05411 0.00000 -0.02926 -0.02945 2.24571 A32 1.88459 0.01191 0.00000 -0.00042 -0.00041 1.88418 A33 2.12344 0.04220 0.00000 0.02969 0.02938 2.15282 A34 1.34639 0.03532 0.00000 0.01643 0.01648 1.36287 A35 1.76027 -0.02675 0.00000 -0.01973 -0.01971 1.74056 A36 1.56051 0.02065 0.00000 0.00830 0.00847 1.56898 A37 1.88959 -0.01618 0.00000 -0.00047 -0.00024 1.88935 A38 2.04267 0.01222 0.00000 -0.00102 -0.00118 2.04149 A39 2.35093 0.00396 0.00000 0.00149 0.00141 2.35235 A40 1.52878 0.01290 0.00000 0.00448 0.00436 1.53314 A41 1.78505 -0.03373 0.00000 -0.02043 -0.02043 1.76462 A42 1.40220 0.04344 0.00000 0.01899 0.01913 1.42133 A43 1.88959 -0.00905 0.00000 0.00078 0.00090 1.89049 A44 2.04266 0.00662 0.00000 -0.00280 -0.00292 2.03974 A45 2.35093 0.00242 0.00000 0.00202 0.00201 2.35295 D1 0.00003 0.00384 0.00000 0.00701 0.00687 0.00689 D2 3.14157 0.00620 0.00000 -0.02002 -0.02016 3.12141 D3 -3.14152 -0.00354 0.00000 0.02750 0.02744 -3.11409 D4 0.00002 -0.00118 0.00000 0.00047 0.00041 0.00043 D5 -3.14149 -0.00074 0.00000 0.01650 0.01639 -3.12510 D6 0.00012 -0.01795 0.00000 0.04448 0.04427 0.04440 D7 0.00006 0.00697 0.00000 -0.00489 -0.00490 -0.00485 D8 -3.14151 -0.01024 0.00000 0.02308 0.02298 -3.11854 D9 3.14149 -0.00514 0.00000 -0.00987 -0.00967 3.13182 D10 -0.00009 0.01301 0.00000 -0.05838 -0.05827 -0.05836 D11 -0.00005 -0.00761 0.00000 0.01836 0.01832 0.01827 D12 3.14156 0.01054 0.00000 -0.03015 -0.03029 3.11127 D13 2.14060 -0.03481 0.00000 0.03099 0.03130 2.17190 D14 -2.14052 -0.02091 0.00000 0.04129 0.04141 -2.09912 D15 0.00001 -0.01495 0.00000 0.05564 0.05568 0.05568 D16 -1.00098 -0.01768 0.00000 -0.01481 -0.01459 -1.01557 D17 1.00108 -0.00377 0.00000 -0.00451 -0.00449 0.99659 D18 -3.14157 0.00219 0.00000 0.00984 0.00978 -3.13179 D19 -0.00020 0.01466 0.00000 -0.04271 -0.04260 -0.04280 D20 2.14033 0.01664 0.00000 -0.03164 -0.03162 2.10871 D21 -2.14080 0.02494 0.00000 -0.02258 -0.02276 -2.16355 D22 3.14141 -0.00160 0.00000 -0.01630 -0.01622 3.12520 D23 -1.00124 0.00039 0.00000 -0.00522 -0.00523 -1.00647 D24 1.00081 0.00869 0.00000 0.00384 0.00363 1.00444 D25 -0.74643 -0.00862 0.00000 0.01753 0.01740 -0.72903 D26 -2.76802 -0.01321 0.00000 0.00725 0.00723 -2.76079 D27 1.46631 -0.01551 0.00000 -0.00969 -0.00987 1.45644 D28 0.00013 0.00145 0.00000 -0.00573 -0.00561 -0.00548 D29 -2.13173 -0.00814 0.00000 -0.01957 -0.01944 -2.15116 D30 2.13207 -0.02296 0.00000 -0.03704 -0.03696 2.09511 D31 -2.13180 0.02236 0.00000 0.02879 0.02881 -2.10299 D32 2.01953 0.01278 0.00000 0.01495 0.01498 2.03452 D33 0.00014 -0.00204 0.00000 -0.00252 -0.00254 -0.00240 D34 2.13199 0.00912 0.00000 0.00983 0.00983 2.14182 D35 0.00014 -0.00046 0.00000 -0.00402 -0.00400 -0.00386 D36 -2.01925 -0.01528 0.00000 -0.02148 -0.02152 -2.04077 D37 -1.89503 -0.00123 0.00000 0.00578 0.00580 -1.88923 D38 -0.03673 -0.00843 0.00000 0.01105 0.01104 -0.02568 D39 2.32964 -0.00374 0.00000 0.01121 0.01116 2.34080 D40 0.99909 -0.00699 0.00000 -0.02381 -0.02380 0.97529 D41 -1.21366 0.00177 0.00000 0.00025 0.00039 -1.21327 D42 3.02067 -0.00103 0.00000 -0.01400 -0.01401 3.00666 D43 1.69382 0.00157 0.00000 -0.00003 -0.00004 1.69378 D44 -0.19416 0.00897 0.00000 -0.00124 -0.00132 -0.19548 D45 -2.53081 -0.00041 0.00000 -0.00648 -0.00639 -2.53719 D46 1.69916 -0.03438 0.00000 -0.01049 -0.01032 1.68884 D47 -0.00009 -0.01951 0.00000 0.00554 0.00565 0.00556 D48 3.14127 0.00519 0.00000 0.00839 0.00871 -3.13320 D49 -1.78266 0.04771 0.00000 0.01706 0.01701 -1.76565 D50 -0.00006 0.01617 0.00000 -0.00296 -0.00306 -0.00312 D51 3.14130 -0.00735 0.00000 -0.00726 -0.00734 3.13397 D52 -0.00066 -0.00354 0.00000 -0.01746 -0.01686 -0.01752 D53 3.14122 0.01855 0.00000 -0.05164 -0.04988 3.09133 D54 3.14105 -0.02773 0.00000 0.03852 0.03736 -3.10477 D55 -0.00026 -0.00564 0.00000 0.00434 0.00434 0.00408 D56 1.74736 -0.03305 0.00000 0.03237 0.03328 1.78063 D57 -3.14126 -0.00581 0.00000 0.04381 0.04475 -3.09651 D58 0.00062 -0.03676 0.00000 0.04024 0.04092 0.04153 D59 -1.39434 -0.01140 0.00000 -0.01775 -0.01782 -1.41216 D60 0.00023 0.01584 0.00000 -0.00631 -0.00635 -0.00612 D61 -3.14108 -0.01511 0.00000 -0.00987 -0.01019 3.13192 D62 1.59756 -0.00582 0.00000 -0.00288 -0.00294 1.59462 D63 0.00021 -0.00634 0.00000 -0.00102 -0.00096 -0.00075 D64 -3.14110 0.02313 0.00000 0.00437 0.00443 -3.13667 D65 -1.54378 0.01398 0.00000 -0.03346 -0.03379 -1.57758 D66 -3.14113 0.01346 0.00000 -0.03161 -0.03181 3.11025 D67 0.00075 0.04293 0.00000 -0.02622 -0.02643 -0.02568 Item Value Threshold Converged? Maximum Force 0.237962 0.000450 NO RMS Force 0.039295 0.000300 NO Maximum Displacement 0.093490 0.001800 NO RMS Displacement 0.025841 0.001200 NO Predicted change in Energy=-7.426985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297104 0.711444 0.101446 2 6 0 1.299922 -0.727583 0.103756 3 6 0 0.129258 -1.401729 0.081702 4 6 0 0.128422 1.387795 0.085365 5 1 0 2.265455 1.232774 0.093078 6 1 0 2.268375 -1.248069 0.097489 7 1 0 0.113371 -2.504827 0.073855 8 1 0 0.115752 2.490146 0.067826 9 6 0 -1.211036 -0.767683 0.125407 10 1 0 -1.782219 -1.137348 -0.785318 11 1 0 -1.758539 -1.142679 1.032557 12 6 0 -1.211128 0.752590 0.123386 13 1 0 -1.762883 1.126769 1.028590 14 1 0 -1.779764 1.123067 -0.789036 15 8 0 -2.128611 -0.159585 -2.195168 16 6 0 0.113204 -0.793986 -1.829117 17 1 0 0.976001 -1.453284 -1.725806 18 6 0 0.087200 0.565686 -1.853911 19 1 0 0.919012 1.265037 -1.760904 20 8 0 -1.890620 2.071337 -2.194655 21 8 0 -1.808625 -2.380689 -2.126311 22 6 0 -1.285213 -1.282856 -2.049267 23 6 0 -1.326296 0.995579 -2.084527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439032 0.000000 3 C 2.414489 1.351078 0.000000 4 C 1.350381 2.418176 2.789526 0.000000 5 H 1.099798 2.185261 3.391765 2.142662 0.000000 6 H 2.187024 1.099476 2.144687 3.395192 2.480849 7 H 3.427301 2.137146 1.103241 3.892669 4.312945 8 H 2.135533 3.428896 3.891923 1.102563 2.490551 9 C 2.911900 2.511372 1.483345 2.538077 4.011092 10 H 3.699543 3.233876 2.115506 3.284050 4.772077 11 H 3.693467 3.223222 2.129556 3.295617 4.766332 12 C 2.508666 2.914905 2.537610 1.483012 3.509718 13 H 3.224224 3.697934 3.296984 2.129518 4.136898 14 H 3.229476 3.702223 3.282857 2.115616 4.141734 15 O 4.215289 4.166836 3.438755 3.562221 5.146120 16 C 2.719377 2.269077 2.005203 2.902695 3.526297 17 H 2.850966 1.994709 1.996677 3.474257 3.490836 18 C 2.304026 2.641155 2.760270 2.106740 2.996759 19 H 1.979334 2.755465 3.336247 2.012165 2.291549 20 O 4.157280 4.826615 4.617781 3.121258 4.817662 21 O 4.916273 4.167616 3.096623 4.779658 5.880555 22 C 3.907834 3.409804 2.560448 3.699648 4.850286 23 C 3.426579 3.828172 3.543766 2.641680 4.207006 6 7 8 9 10 6 H 0.000000 7 H 2.494804 0.000000 8 H 4.313805 4.994977 0.000000 9 C 3.512528 2.185036 3.518115 0.000000 10 H 4.147159 2.490269 4.181969 1.136804 0.000000 11 H 4.135396 2.505714 4.200129 1.123967 1.818036 12 C 4.013758 3.516749 2.186960 1.520275 2.173420 13 H 4.770519 4.197660 2.512197 2.170075 2.901183 14 H 4.774479 4.182124 2.489196 2.175912 2.260420 15 O 5.076866 3.959181 4.144802 2.568423 1.750339 16 C 2.926221 2.558961 3.792614 2.361031 2.190900 17 H 2.244270 2.255804 4.416762 2.946213 2.931231 18 C 3.443137 3.625606 2.719823 2.716798 2.745350 19 H 3.404425 4.269341 2.343154 3.496744 3.744312 20 O 5.793930 5.486656 3.052827 3.728882 3.506230 21 O 4.780172 2.924073 5.678248 2.833573 1.828895 22 C 4.151839 2.820798 4.547563 2.236094 1.365927 23 C 4.766216 4.357075 2.990963 2.829521 2.538738 11 12 13 14 15 11 H 0.000000 12 C 2.172164 0.000000 13 H 2.269456 1.124206 0.000000 14 H 2.907276 1.137152 1.817708 0.000000 15 O 3.394354 2.655096 3.490141 1.934968 0.000000 16 C 3.437177 2.820996 3.921160 2.887939 2.358430 17 H 3.896505 3.615097 4.663139 3.887077 3.395965 18 C 3.828441 2.372824 3.470798 2.220403 2.356331 19 H 4.557389 2.889748 3.872074 2.871946 3.392070 20 O 4.556560 2.752111 3.361225 1.699197 2.243581 21 O 3.393173 3.903278 4.717813 3.750393 2.245092 22 C 3.121110 2.978079 3.937978 2.760658 1.412212 23 C 3.804628 2.224228 3.146319 1.378472 1.410799 16 17 18 19 20 16 C 0.000000 17 H 1.090764 0.000000 18 C 1.360146 2.209665 0.000000 19 H 2.212137 2.719145 1.090712 0.000000 20 O 3.515537 4.567307 2.508957 2.955045 0.000000 21 O 2.509856 2.962199 3.514182 4.567804 4.453306 22 C 1.497675 2.290582 2.310582 3.381348 3.411490 23 C 2.310830 3.380264 1.495314 2.284458 1.219773 21 22 23 21 O 0.000000 22 C 1.218660 0.000000 23 C 3.410802 2.279078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.310122 0.401235 -0.368208 2 6 0 2.073205 -1.017799 -0.336187 3 6 0 1.061899 -1.513397 0.410175 4 6 0 1.529809 1.235978 0.351405 5 1 0 3.123735 0.777788 -1.005231 6 1 0 2.714103 -1.668349 -0.948461 7 1 0 0.860559 -2.597731 0.438863 8 1 0 1.693368 2.325931 0.321474 9 6 0 0.182687 -0.701266 1.286384 10 1 0 -0.887442 -0.902230 0.959642 11 1 0 0.280705 -1.074479 2.342038 12 6 0 0.435426 0.797437 1.251034 13 1 0 0.654211 1.163454 2.291228 14 1 0 -0.510150 1.325807 0.904878 15 8 0 -1.878560 0.237816 0.075523 16 6 0 -0.058658 -0.740082 -1.061959 17 1 0 0.548586 -1.522256 -1.519372 18 6 0 0.133237 0.606062 -1.094674 19 1 0 0.937616 1.168430 -1.570457 20 8 0 -1.325524 2.402819 -0.125890 21 8 0 -1.964364 -2.003309 -0.026624 22 6 0 -1.336552 -1.002754 -0.326418 23 6 0 -1.009124 1.252090 -0.378000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848693 1.1005378 0.7646748 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.6355072953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 20.340220 Diff= 0.160D+02 RMSDP= 0.188D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 6.864926 Diff=-0.135D+02 RMSDP= 0.534D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= 5.947296 Diff=-0.918D+00 RMSDP= 0.249D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= 5.802946 Diff=-0.144D+00 RMSDP= 0.335D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= 5.843089 Diff= 0.401D-01 RMSDP= 0.148D-03. It= 6 PL= 0.794D-03 DiagD=F ESCF= 5.842599 Diff=-0.490D-03 RMSDP= 0.149D-03. It= 7 PL= 0.987D-04 DiagD=F ESCF= 5.842284 Diff=-0.316D-03 RMSDP= 0.222D-04. It= 8 PL= 0.577D-04 DiagD=F ESCF= 5.842414 Diff= 0.130D-03 RMSDP= 0.154D-04. It= 9 PL= 0.463D-04 DiagD=F ESCF= 5.842410 Diff=-0.376D-05 RMSDP= 0.307D-04. It= 10 PL= 0.108D-04 DiagD=F ESCF= 5.842401 Diff=-0.939D-05 RMSDP= 0.304D-05. It= 11 PL= 0.109D-04 DiagD=F ESCF= 5.842406 Diff= 0.536D-05 RMSDP= 0.222D-05. It= 12 PL= 0.741D-05 DiagD=F ESCF= 5.842406 Diff=-0.780D-07 RMSDP= 0.485D-05. It= 13 PL= 0.116D-05 DiagD=F ESCF= 5.842406 Diff=-0.229D-06 RMSDP= 0.375D-06. It= 14 PL= 0.137D-05 DiagD=F ESCF= 5.842406 Diff= 0.139D-06 RMSDP= 0.272D-06. It= 15 PL= 0.937D-06 DiagD=F ESCF= 5.842406 Diff=-0.112D-08 RMSDP= 0.638D-06. It= 16 PL= 0.122D-06 DiagD=F ESCF= 5.842406 Diff=-0.389D-08 RMSDP= 0.372D-07. Energy= 0.214708670844 NIter= 17. Dipole moment= 1.947956 -0.291979 -0.305827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033542749 -0.024554693 0.051049222 2 6 0.037440351 0.029824218 0.057446794 3 6 -0.014081575 -0.019664833 0.039790738 4 6 -0.012829482 0.017651216 0.035667236 5 1 0.001016969 0.000286380 0.000688368 6 1 0.001201070 -0.000298367 0.001070585 7 1 -0.000356568 -0.002632106 0.002367547 8 1 -0.000480409 0.001842574 0.000195220 9 6 -0.002962612 0.013355969 0.089303232 10 1 -0.033347931 -0.000882859 0.107576290 11 1 -0.001049666 0.000173655 0.000342308 12 6 -0.000839281 -0.009503660 0.084834289 13 1 -0.000837437 -0.000038049 0.000364828 14 1 -0.030005989 -0.001682858 0.103838858 15 8 -0.023398542 0.011796963 -0.069133074 16 6 0.007906798 -0.021244375 -0.078303033 17 1 0.004719992 -0.009121167 -0.042298667 18 6 0.003118466 0.019750942 -0.081346355 19 1 0.003062411 0.005779372 -0.039763219 20 8 -0.013510913 0.046333914 -0.054983698 21 8 -0.007126176 -0.038568371 -0.035779504 22 6 0.024059479 -0.012353520 -0.085277583 23 6 0.024758297 -0.006250345 -0.087650383 ------------------------------------------------------------------- Cartesian Forces: Max 0.107576290 RMS 0.038229353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195124063 RMS 0.031669919 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02269 0.00869 0.01400 0.01550 0.01774 Eigenvalues --- 0.02011 0.02069 0.02351 0.02545 0.02846 Eigenvalues --- 0.03074 0.03451 0.03746 0.04157 0.04377 Eigenvalues --- 0.04881 0.05728 0.05911 0.06062 0.06471 Eigenvalues --- 0.06563 0.08052 0.09712 0.10833 0.11087 Eigenvalues --- 0.11476 0.11697 0.11758 0.12950 0.13366 Eigenvalues --- 0.15065 0.15215 0.17626 0.19296 0.20174 Eigenvalues --- 0.22043 0.23218 0.24424 0.26507 0.27976 Eigenvalues --- 0.29085 0.30719 0.32739 0.34400 0.35264 Eigenvalues --- 0.35955 0.36571 0.36877 0.37490 0.40086 Eigenvalues --- 0.41455 0.42781 0.43208 0.45055 0.45551 Eigenvalues --- 0.52672 0.56251 0.58075 0.72706 0.74589 Eigenvalues --- 0.85663 1.22329 1.238201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09700 -0.05446 0.00232 -0.05490 -0.06124 R6 R7 R8 R9 R10 1 0.00468 -0.04604 -0.01568 -0.00993 -0.00978 R11 R12 R13 R14 R15 1 -0.00732 -0.00547 0.00925 0.00660 -0.03432 R16 R17 R18 R19 R20 1 0.00743 -0.00666 -0.03732 0.01375 0.00651 R21 R22 R23 R24 R25 1 0.01080 -0.10482 0.00269 0.01380 0.01729 R26 R27 A1 A2 A3 1 -0.00101 -0.00007 0.04208 -0.05234 0.01211 A4 A5 A6 A7 A8 1 0.06325 -0.06320 0.00284 0.05117 -0.10196 A9 A10 A11 A12 A13 1 0.05983 0.05105 -0.09095 0.04321 0.06570 A14 A15 A16 A17 A18 1 -0.05128 0.05916 -0.01942 -0.01743 -0.03955 A19 A20 A21 A22 A23 1 0.03620 0.04856 -0.03834 0.04927 -0.03487 A24 A25 A26 A27 A28 1 -0.00626 -0.02152 0.03732 -0.00646 0.07549 A29 A30 A31 A32 A33 1 -0.08983 0.02761 0.05517 0.01142 -0.06146 A34 A35 A36 A37 A38 1 -0.00265 0.03746 -0.00524 -0.01867 0.01340 A39 A40 A41 A42 A43 1 0.00516 -0.00277 0.01977 0.00955 -0.01353 A44 A45 D1 D2 D3 1 0.01826 -0.00487 -0.02113 0.09764 -0.12179 D4 D5 D6 D7 D8 1 -0.00302 -0.06835 -0.22104 0.03510 -0.11759 D9 D10 D11 D12 D13 1 0.03053 0.27191 -0.09144 0.14994 -0.20115 D14 D15 D16 D17 D18 1 -0.21519 -0.26538 0.02690 0.01285 -0.03734 D19 D20 D21 D22 D23 1 0.20752 0.16608 0.14748 0.06274 0.02130 D24 D25 D26 D27 D28 1 0.00270 -0.09829 -0.06189 0.00502 0.02671 D29 D30 D31 D32 D33 1 0.06983 0.11890 -0.08501 -0.04189 0.00718 D34 D35 D36 D37 D38 1 -0.02946 0.01366 0.06273 -0.02740 -0.05322 D39 D40 D41 D42 D43 1 -0.04273 0.08515 -0.00209 0.05452 0.00599 D44 D45 D46 D47 D48 1 0.01983 0.02396 -0.01262 -0.05506 -0.02368 D49 D50 D51 D52 D53 1 0.01684 0.03640 0.00996 0.06275 0.23752 D54 D55 D56 D57 D58 1 -0.20575 -0.03098 -0.21116 -0.20473 -0.24412 D59 D60 D61 D62 D63 1 0.04796 0.05439 0.01500 -0.00128 -0.00218 D64 D65 D66 D67 1 0.03099 0.16465 0.16374 0.19692 RFO step: Lambda0=1.734872671D-02 Lambda=-2.12708453D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.02489395 RMS(Int)= 0.00045107 Iteration 2 RMS(Cart)= 0.00043418 RMS(Int)= 0.00024649 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71938 0.01779 0.00000 -0.01617 -0.01620 2.70318 R2 2.55185 0.02306 0.00000 0.01404 0.01405 2.56590 R3 2.07832 0.00103 0.00000 -0.00035 -0.00035 2.07796 R4 3.74040 0.09826 0.00000 0.08604 0.08596 3.82636 R5 2.55317 0.02285 0.00000 0.01551 0.01551 2.56868 R6 2.07771 0.00119 0.00000 -0.00090 -0.00090 2.07680 R7 3.76945 0.09659 0.00000 0.08493 0.08490 3.85435 R8 2.08482 0.00262 0.00000 0.00348 0.00348 2.08830 R9 2.80312 0.00920 0.00000 0.00248 0.00249 2.80560 R10 2.08354 0.00184 0.00000 0.00245 0.00245 2.08599 R11 2.80249 0.00697 0.00000 0.00186 0.00187 2.80436 R12 2.14825 0.07552 0.00000 0.01421 0.01425 2.16250 R13 2.12399 0.00073 0.00000 -0.00287 -0.00287 2.12112 R14 2.87290 0.00362 0.00000 -0.00182 -0.00164 2.87127 R15 2.58123 0.19512 0.00000 0.12089 0.12088 2.70211 R16 2.12444 0.00069 0.00000 -0.00242 -0.00242 2.12202 R17 2.14891 0.07807 0.00000 0.01469 0.01486 2.16377 R18 2.60493 0.19174 0.00000 0.12121 0.12131 2.72624 R19 2.66869 0.04382 0.00000 0.00234 0.00216 2.67086 R20 2.66602 0.02938 0.00000 0.00131 0.00111 2.66714 R21 2.06125 0.00480 0.00000 -0.00006 -0.00006 2.06119 R22 2.57030 0.00123 0.00000 0.02116 0.02123 2.59153 R23 2.83020 0.02382 0.00000 -0.00157 -0.00153 2.82866 R24 2.06115 0.00723 0.00000 -0.00037 -0.00037 2.06077 R25 2.82573 0.01994 0.00000 -0.00552 -0.00556 2.82017 R26 2.30504 0.05208 0.00000 0.00338 0.00338 2.30842 R27 2.30293 0.04007 0.00000 0.00213 0.00213 2.30507 A1 2.09737 0.00102 0.00000 -0.00848 -0.00873 2.08863 A2 2.06271 -0.00066 0.00000 0.01165 0.01169 2.07440 A3 2.12292 -0.00025 0.00000 -0.00355 -0.00352 2.11940 A4 2.09122 -0.00436 0.00000 -0.01341 -0.01371 2.07751 A5 2.06588 0.00193 0.00000 0.01420 0.01419 2.08007 A6 2.12576 0.00248 0.00000 -0.00143 -0.00143 2.12433 A7 2.10772 0.00208 0.00000 -0.00977 -0.00997 2.09776 A8 2.17626 -0.00228 0.00000 0.01957 0.01905 2.19531 A9 1.99828 0.00075 0.00000 -0.01164 -0.01183 1.98645 A10 2.10702 0.00190 0.00000 -0.01027 -0.01029 2.09673 A11 2.17352 -0.00238 0.00000 0.01779 0.01751 2.19104 A12 2.00233 0.00078 0.00000 -0.00814 -0.00815 1.99418 A13 1.86648 -0.01045 0.00000 -0.01758 -0.01756 1.84892 A14 1.89791 0.00137 0.00000 0.01066 0.01073 1.90864 A15 2.01248 0.00636 0.00000 -0.01030 -0.01066 2.00182 A16 1.86852 0.01353 0.00000 0.01088 0.01083 1.87935 A17 1.90084 -0.00957 0.00000 -0.00195 -0.00212 1.89872 A18 1.91206 -0.00063 0.00000 0.00924 0.00937 1.92143 A19 2.20575 0.02391 0.00000 0.00471 0.00493 2.21068 A20 2.01341 0.00265 0.00000 -0.00938 -0.00969 2.00371 A21 1.89800 0.00688 0.00000 0.01081 0.01097 1.90897 A22 1.86666 -0.01786 0.00000 -0.01764 -0.01770 1.84896 A23 1.90900 -0.00434 0.00000 0.00635 0.00640 1.91541 A24 1.90381 0.00280 0.00000 0.00134 0.00131 1.90512 A25 1.86733 0.01044 0.00000 0.00946 0.00940 1.87673 A26 2.16451 0.02999 0.00000 0.00916 0.00943 2.17394 A27 1.87920 0.00173 0.00000 0.00234 0.00223 1.88142 A28 2.24091 -0.04263 0.00000 -0.03131 -0.03167 2.20924 A29 2.15940 0.03489 0.00000 0.03207 0.03134 2.19074 A30 1.88155 0.00868 0.00000 -0.00343 -0.00366 1.87788 A31 2.24571 -0.04186 0.00000 -0.02631 -0.02649 2.21922 A32 1.88418 0.00886 0.00000 -0.00116 -0.00115 1.88303 A33 2.15282 0.03352 0.00000 0.02649 0.02619 2.17901 A34 1.36287 0.02853 0.00000 0.01543 0.01548 1.37835 A35 1.74056 -0.02103 0.00000 -0.01796 -0.01794 1.72262 A36 1.56898 0.01632 0.00000 0.00744 0.00759 1.57658 A37 1.88935 -0.01235 0.00000 0.00077 0.00098 1.89033 A38 2.04149 0.00881 0.00000 -0.00212 -0.00226 2.03922 A39 2.35235 0.00347 0.00000 0.00134 0.00126 2.35361 A40 1.53314 0.01011 0.00000 0.00380 0.00369 1.53682 A41 1.76462 -0.02729 0.00000 -0.01890 -0.01889 1.74572 A42 1.42133 0.03554 0.00000 0.01787 0.01799 1.43932 A43 1.89049 -0.00683 0.00000 0.00144 0.00154 1.89203 A44 2.03974 0.00462 0.00000 -0.00364 -0.00374 2.03600 A45 2.35295 0.00210 0.00000 0.00217 0.00216 2.35511 D1 0.00689 0.00308 0.00000 0.00651 0.00638 0.01327 D2 3.12141 0.00528 0.00000 -0.01978 -0.01992 3.10149 D3 -3.11409 -0.00312 0.00000 0.02675 0.02671 -3.08737 D4 0.00043 -0.00092 0.00000 0.00047 0.00041 0.00084 D5 -3.12510 -0.00076 0.00000 0.01577 0.01568 -3.10942 D6 0.04440 -0.01474 0.00000 0.04448 0.04430 0.08870 D7 -0.00485 0.00566 0.00000 -0.00500 -0.00501 -0.00985 D8 -3.11854 -0.00833 0.00000 0.02370 0.02361 -3.09492 D9 3.13182 -0.00395 0.00000 -0.00896 -0.00881 3.12301 D10 -0.05836 0.01085 0.00000 -0.05810 -0.05801 -0.11637 D11 0.01827 -0.00622 0.00000 0.01801 0.01794 0.03621 D12 3.11127 0.00858 0.00000 -0.03113 -0.03126 3.08001 D13 2.17190 -0.02810 0.00000 0.03353 0.03377 2.20567 D14 -2.09912 -0.01706 0.00000 0.04240 0.04249 -2.05662 D15 0.05568 -0.01223 0.00000 0.05562 0.05563 0.11131 D16 -1.01557 -0.01408 0.00000 -0.01288 -0.01272 -1.02829 D17 0.99659 -0.00304 0.00000 -0.00401 -0.00400 0.99260 D18 -3.13179 0.00178 0.00000 0.00921 0.00914 -3.12266 D19 -0.04280 0.01194 0.00000 -0.04286 -0.04276 -0.08555 D20 2.10871 0.01355 0.00000 -0.03266 -0.03265 2.07606 D21 -2.16355 0.01990 0.00000 -0.02540 -0.02555 -2.18910 D22 3.12520 -0.00131 0.00000 -0.01563 -0.01555 3.10965 D23 -1.00647 0.00030 0.00000 -0.00543 -0.00544 -1.01192 D24 1.00444 0.00664 0.00000 0.00183 0.00166 1.00610 D25 -0.72903 -0.00789 0.00000 0.01623 0.01614 -0.71289 D26 -2.76079 -0.01097 0.00000 0.00723 0.00721 -2.75358 D27 1.45644 -0.01263 0.00000 -0.00871 -0.00886 1.44758 D28 -0.00548 0.00120 0.00000 -0.00532 -0.00521 -0.01070 D29 -2.15116 -0.00639 0.00000 -0.01786 -0.01773 -2.16889 D30 2.09511 -0.01807 0.00000 -0.03356 -0.03348 2.06163 D31 -2.10299 0.01759 0.00000 0.02580 0.02580 -2.07719 D32 2.03452 0.01000 0.00000 0.01326 0.01328 2.04780 D33 -0.00240 -0.00168 0.00000 -0.00245 -0.00247 -0.00487 D34 2.14182 0.00716 0.00000 0.00864 0.00862 2.15044 D35 -0.00386 -0.00043 0.00000 -0.00390 -0.00389 -0.00775 D36 -2.04077 -0.01211 0.00000 -0.01961 -0.01965 -2.06042 D37 -1.88923 -0.00099 0.00000 0.00479 0.00480 -1.88443 D38 -0.02568 -0.00685 0.00000 0.01040 0.01040 -0.01529 D39 2.34080 -0.00294 0.00000 0.01048 0.01045 2.35125 D40 0.97529 -0.00544 0.00000 -0.02283 -0.02284 0.95244 D41 -1.21327 0.00102 0.00000 -0.00086 -0.00075 -1.21402 D42 3.00666 -0.00114 0.00000 -0.01437 -0.01438 2.99228 D43 1.69378 0.00144 0.00000 0.00047 0.00046 1.69424 D44 -0.19548 0.00712 0.00000 -0.00126 -0.00134 -0.19681 D45 -2.53719 -0.00007 0.00000 -0.00612 -0.00604 -2.54323 D46 1.68884 -0.02722 0.00000 -0.00911 -0.00896 1.67988 D47 0.00556 -0.01572 0.00000 0.00544 0.00554 0.01110 D48 -3.13320 0.00451 0.00000 0.00829 0.00856 -3.12464 D49 -1.76565 0.03855 0.00000 0.01586 0.01581 -1.74984 D50 -0.00312 0.01295 0.00000 -0.00276 -0.00284 -0.00596 D51 3.13397 -0.00624 0.00000 -0.00679 -0.00685 3.12712 D52 -0.01752 -0.00237 0.00000 -0.01610 -0.01554 -0.03306 D53 3.09133 0.01625 0.00000 -0.04908 -0.04749 3.04384 D54 -3.10477 -0.02316 0.00000 0.03744 0.03639 -3.06838 D55 0.00408 -0.00454 0.00000 0.00446 0.00444 0.00852 D56 1.78063 -0.02625 0.00000 0.03558 0.03636 1.81700 D57 -3.09651 -0.00392 0.00000 0.04653 0.04734 -3.04917 D58 0.04153 -0.02931 0.00000 0.04294 0.04352 0.08505 D59 -1.41216 -0.00959 0.00000 -0.01723 -0.01728 -1.42944 D60 -0.00612 0.01274 0.00000 -0.00628 -0.00631 -0.01243 D61 3.13192 -0.01265 0.00000 -0.00987 -0.01013 3.12179 D62 1.59462 -0.00474 0.00000 -0.00320 -0.00326 1.59135 D63 -0.00075 -0.00503 0.00000 -0.00122 -0.00116 -0.00190 D64 -3.13667 0.01911 0.00000 0.00387 0.00392 -3.13275 D65 -1.57758 0.01096 0.00000 -0.03520 -0.03549 -1.61306 D66 3.11025 0.01067 0.00000 -0.03322 -0.03338 3.07687 D67 -0.02568 0.03481 0.00000 -0.02813 -0.02830 -0.05398 Item Value Threshold Converged? Maximum Force 0.195124 0.000450 NO RMS Force 0.031670 0.000300 NO Maximum Displacement 0.089609 0.001800 NO RMS Displacement 0.025041 0.001200 NO Predicted change in Energy=-5.837418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305809 0.706153 0.120302 2 6 0 1.310708 -0.724291 0.125085 3 6 0 0.125388 -1.388172 0.081053 4 6 0 0.124106 1.374129 0.087806 5 1 0 2.266967 1.240050 0.103789 6 1 0 2.271971 -1.256854 0.112997 7 1 0 0.107425 -2.493006 0.066140 8 1 0 0.111934 2.477376 0.053177 9 6 0 -1.220740 -0.767816 0.166587 10 1 0 -1.796569 -1.139035 -0.750006 11 1 0 -1.749589 -1.150881 1.079531 12 6 0 -1.220940 0.751587 0.162328 13 1 0 -1.758342 1.133425 1.071370 14 1 0 -1.791473 1.124651 -0.757661 15 8 0 -2.126607 -0.158516 -2.232836 16 6 0 0.109595 -0.799494 -1.838065 17 1 0 0.995514 -1.431205 -1.761986 18 6 0 0.083511 0.571278 -1.869449 19 1 0 0.935364 1.248071 -1.795163 20 8 0 -1.892130 2.072190 -2.242074 21 8 0 -1.812444 -2.380956 -2.167759 22 6 0 -1.286174 -1.284221 -2.077794 23 6 0 -1.325143 0.997442 -2.116939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430460 0.000000 3 C 2.404399 1.359287 0.000000 4 C 1.357818 2.410970 2.762310 0.000000 5 H 1.099611 2.184839 3.390344 2.147111 0.000000 6 H 2.187903 1.098998 2.150833 3.396473 2.496927 7 H 3.416676 2.140027 1.105080 3.867231 4.312858 8 H 2.137071 3.419488 3.865672 1.103857 2.485499 9 C 2.925436 2.532163 1.484662 2.530365 4.024870 10 H 3.713072 3.254685 2.108708 3.272142 4.785535 11 H 3.701912 3.233939 2.137476 3.296957 4.775076 12 C 2.527507 2.930674 2.529383 1.484002 3.522432 13 H 3.236683 3.710207 3.299640 2.137510 4.141340 14 H 3.246401 3.717709 3.269875 2.108672 4.150464 15 O 4.250458 4.206546 3.455086 3.577721 5.169072 16 C 2.744650 2.302670 2.007438 2.904105 3.547506 17 H 2.864889 2.039636 2.038570 3.471452 3.497616 18 C 2.339083 2.676318 2.765078 2.115907 3.018013 19 H 2.024823 2.778209 3.335570 2.054167 2.319321 20 O 4.204009 4.866407 4.630487 3.159247 4.847022 21 O 4.948633 4.213758 3.130171 4.789412 5.908741 22 C 3.938475 3.451086 2.581460 3.707497 4.874019 23 C 3.465834 3.865068 3.553360 2.665168 4.230101 6 7 8 9 10 6 H 0.000000 7 H 2.493095 0.000000 8 H 4.314373 4.970400 0.000000 9 C 3.527189 2.179539 3.510007 0.000000 10 H 4.160730 2.474778 4.167243 1.144345 0.000000 11 H 4.137434 2.505346 4.205106 1.122446 1.830178 12 C 4.029479 3.507305 2.183303 1.519409 2.176730 13 H 4.782817 4.200306 2.518105 2.173100 2.912550 14 H 4.789696 4.167961 2.471899 2.182064 2.263705 15 O 5.104583 3.965606 4.145461 2.636110 1.808073 16 C 2.948167 2.548329 3.783475 2.406123 2.220951 17 H 2.274929 2.293070 4.399152 3.011854 2.984158 18 C 3.472969 3.624488 2.707491 2.763999 2.777233 19 H 3.420853 4.259763 2.367613 3.544157 3.775458 20 O 5.828261 5.492457 3.073862 3.783920 3.542226 21 O 4.811226 2.947670 5.677955 2.898535 1.884846 22 C 4.178601 2.828380 4.543716 2.303954 1.429896 23 C 4.795174 4.359050 2.994128 2.888171 2.579783 11 12 13 14 15 11 H 0.000000 12 C 2.177181 0.000000 13 H 2.284337 1.122925 0.000000 14 H 2.924906 1.145017 1.829353 0.000000 15 O 3.478320 2.717596 3.566863 1.983677 0.000000 16 C 3.477413 2.859676 3.961083 2.912674 2.359512 17 H 3.960858 3.657901 4.710516 3.912591 3.404274 18 C 3.875896 2.421202 3.515231 2.248969 2.355689 19 H 4.607364 2.954304 3.935252 2.920151 3.397898 20 O 4.630504 2.824117 3.446461 1.763928 2.243014 21 O 3.473028 3.948672 4.779724 3.778637 2.245478 22 C 3.193937 3.027691 3.998148 2.792981 1.413357 23 C 3.874644 2.294855 3.220477 1.442665 1.411388 16 17 18 19 20 16 C 0.000000 17 H 1.090734 0.000000 18 C 1.371380 2.203006 0.000000 19 H 2.208225 2.680156 1.090514 0.000000 20 O 3.523733 4.565386 2.508933 2.978863 0.000000 21 O 2.510767 2.991874 3.521267 4.567178 4.454479 22 C 1.496863 2.308125 2.315668 3.380475 3.414625 23 C 2.316295 3.377835 1.492372 2.297008 1.221563 21 22 23 21 O 0.000000 22 C 1.219788 0.000000 23 C 3.413740 2.282331 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.317708 0.440642 -0.396971 2 6 0 2.114447 -0.974967 -0.366085 3 6 0 1.104120 -1.479988 0.390126 4 6 0 1.513121 1.251363 0.337223 5 1 0 3.102398 0.849956 -1.049557 6 1 0 2.745507 -1.620679 -0.992675 7 1 0 0.918818 -2.569156 0.414137 8 1 0 1.643529 2.346695 0.295500 9 6 0 0.246546 -0.705291 1.322130 10 1 0 -0.832906 -0.927046 1.013692 11 1 0 0.388788 -1.091264 2.366485 12 6 0 0.466714 0.797664 1.286671 13 1 0 0.712347 1.169510 2.317377 14 1 0 -0.501715 1.311566 0.956346 15 8 0 -1.898332 0.202675 0.087558 16 6 0 -0.067804 -0.742036 -1.063087 17 1 0 0.549762 -1.483458 -1.571619 18 6 0 0.093614 0.619338 -1.098956 19 1 0 0.876720 1.176335 -1.614435 20 8 0 -1.401893 2.380160 -0.120328 21 8 0 -1.948001 -2.039609 -0.021398 22 6 0 -1.335938 -1.027925 -0.320993 23 6 0 -1.055435 1.236490 -0.373707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761341 1.0737714 0.7562163 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7539077723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 18.601497 Diff= 0.143D+02 RMSDP= 0.188D+00. It= 2 PL= 0.499D-01 DiagD=T ESCF= 5.253140 Diff=-0.133D+02 RMSDP= 0.531D-02. It= 3 PL= 0.160D-01 DiagD=F ESCF= 4.343816 Diff=-0.909D+00 RMSDP= 0.246D-02. It= 4 PL= 0.365D-02 DiagD=F ESCF= 4.202537 Diff=-0.141D+00 RMSDP= 0.325D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= 4.241845 Diff= 0.393D-01 RMSDP= 0.141D-03. It= 6 PL= 0.765D-03 DiagD=F ESCF= 4.241396 Diff=-0.449D-03 RMSDP= 0.141D-03. It= 7 PL= 0.946D-04 DiagD=F ESCF= 4.241109 Diff=-0.287D-03 RMSDP= 0.233D-04. It= 8 PL= 0.526D-04 DiagD=F ESCF= 4.241225 Diff= 0.116D-03 RMSDP= 0.166D-04. It= 9 PL= 0.441D-04 DiagD=F ESCF= 4.241220 Diff=-0.438D-05 RMSDP= 0.330D-04. It= 10 PL= 0.124D-04 DiagD=F ESCF= 4.241209 Diff=-0.110D-04 RMSDP= 0.392D-05. It= 11 PL= 0.134D-04 DiagD=F ESCF= 4.241215 Diff= 0.595D-05 RMSDP= 0.292D-05. 3-point extrapolation. It= 12 PL= 0.921D-05 DiagD=F ESCF= 4.241215 Diff=-0.134D-06 RMSDP= 0.680D-05. It= 13 PL= 0.348D-04 DiagD=F ESCF= 4.241215 Diff=-0.750D-07 RMSDP= 0.348D-05. It= 14 PL= 0.105D-04 DiagD=F ESCF= 4.241215 Diff= 0.145D-06 RMSDP= 0.259D-05. It= 15 PL= 0.799D-05 DiagD=F ESCF= 4.241215 Diff=-0.106D-06 RMSDP= 0.739D-05. It= 16 PL= 0.668D-06 DiagD=F ESCF= 4.241215 Diff=-0.494D-06 RMSDP= 0.115D-06. It= 17 PL= 0.667D-06 DiagD=F ESCF= 4.241215 Diff= 0.360D-06 RMSDP= 0.765D-07. Energy= 0.155864834572 NIter= 18. Dipole moment= 1.959150 -0.256413 -0.348091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025169782 -0.019959965 0.045005548 2 6 0.027213931 0.025181062 0.050067151 3 6 -0.010891729 -0.019495133 0.033159499 4 6 -0.009672825 0.016079438 0.029224520 5 1 0.000779417 0.000193135 0.000733884 6 1 0.000923368 -0.000201017 0.001122769 7 1 0.000194357 -0.001790224 0.001731900 8 1 -0.000197200 0.001288558 -0.000009287 9 6 -0.002048694 0.010791940 0.064479328 10 1 -0.027422338 0.000124093 0.092718639 11 1 -0.000711044 0.000243501 0.000129136 12 6 -0.000579709 -0.006842186 0.061585960 13 1 -0.000472585 0.000103077 0.000077257 14 1 -0.024428652 -0.003000247 0.089753311 15 8 -0.016145431 0.008379184 -0.054492476 16 6 0.005858469 -0.013682747 -0.063625840 17 1 0.002406816 -0.009556964 -0.038428799 18 6 0.002321602 0.013333149 -0.065209495 19 1 0.001244876 0.006177475 -0.036269028 20 8 -0.008700864 0.032599910 -0.043775644 21 8 -0.004600696 -0.027505861 -0.028402589 22 6 0.019854516 -0.010094421 -0.068816233 23 6 0.019904633 -0.002365758 -0.070759511 ------------------------------------------------------------------- Cartesian Forces: Max 0.092718639 RMS 0.030950644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.157906588 RMS 0.025201163 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01571 0.00868 0.01399 0.01551 0.01773 Eigenvalues --- 0.02008 0.02068 0.02350 0.02544 0.02846 Eigenvalues --- 0.03074 0.03451 0.03746 0.04145 0.04375 Eigenvalues --- 0.04860 0.05662 0.05910 0.06055 0.06469 Eigenvalues --- 0.06553 0.08058 0.09692 0.10797 0.11072 Eigenvalues --- 0.11451 0.11680 0.11734 0.12944 0.13357 Eigenvalues --- 0.15043 0.15191 0.17598 0.19273 0.20144 Eigenvalues --- 0.21861 0.23205 0.24329 0.26494 0.27954 Eigenvalues --- 0.28835 0.30700 0.32736 0.34383 0.35262 Eigenvalues --- 0.35952 0.36530 0.36873 0.37479 0.40069 Eigenvalues --- 0.41416 0.42272 0.43191 0.45028 0.45526 Eigenvalues --- 0.52640 0.55682 0.57795 0.72507 0.74277 Eigenvalues --- 0.85553 1.22235 1.235091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09408 -0.05688 0.00220 -0.04792 -0.06426 R6 R7 R8 R9 R10 1 0.00441 -0.03650 -0.01493 -0.01100 -0.00916 R11 R12 R13 R14 R15 1 -0.00766 -0.01177 0.00916 0.00502 -0.04784 R16 R17 R18 R19 R20 1 0.00735 -0.01398 -0.04980 0.01116 0.00496 R21 R22 R23 R24 R25 1 0.00936 -0.10522 0.00079 0.01216 0.01663 R26 R27 A1 A2 A3 1 -0.00313 -0.00135 0.04212 -0.05077 0.01227 A4 A5 A6 A7 A8 1 0.06280 -0.06090 0.00367 0.05183 -0.08983 A9 A10 A11 A12 A13 1 0.05603 0.04929 -0.08243 0.03986 0.06326 A14 A15 A16 A17 A18 1 -0.05102 0.05840 -0.01675 -0.01416 -0.03971 A19 A20 A21 A22 A23 1 0.04046 0.04855 -0.03881 0.04908 -0.03460 A24 A25 A26 A27 A28 1 -0.00677 -0.01844 0.04127 -0.00567 0.08505 A29 A30 A31 A32 A33 1 -0.08719 0.02832 0.06366 0.01049 -0.06411 A34 A35 A36 A37 A38 1 -0.00125 0.03428 -0.00648 -0.01887 0.01248 A39 A40 A41 A42 A43 1 0.00619 -0.00437 0.01616 0.01386 -0.01357 A44 A45 D1 D2 D3 1 0.01933 -0.00603 -0.01995 0.09634 -0.11899 D4 D5 D6 D7 D8 1 -0.00270 -0.06596 -0.22138 0.03422 -0.12120 D9 D10 D11 D12 D13 1 0.02890 0.27245 -0.08848 0.15506 -0.20528 D14 D15 D16 D17 D18 1 -0.21625 -0.26634 0.02520 0.01423 -0.03586 D19 D20 D21 D22 D23 1 0.20858 0.16765 0.15317 0.06060 0.01966 D24 D25 D26 D27 D28 1 0.00519 -0.10172 -0.06650 -0.00169 0.02517 D29 D30 D31 D32 D33 1 0.06826 0.11460 -0.08234 -0.03925 0.00710 D34 D35 D36 D37 D38 1 -0.03074 0.01235 0.05870 -0.01983 -0.04465 D39 D40 D41 D42 D43 1 -0.03412 0.08412 -0.00065 0.05498 0.00510 D44 D45 D46 D47 D48 1 0.01928 0.02396 -0.01073 -0.04996 -0.02185 D49 D50 D51 D52 D53 1 0.01562 0.03088 0.00455 0.05842 0.22314 D54 D55 D56 D57 D58 1 -0.19592 -0.03120 -0.22031 -0.21293 -0.24831 D59 D60 D61 D62 D63 1 0.04378 0.05116 0.01578 -0.00031 0.00142 D64 D65 D66 D67 1 0.03450 0.16549 0.16722 0.20030 RFO step: Lambda0=1.196952605D-02 Lambda=-1.61643678D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02382929 RMS(Int)= 0.00038769 Iteration 2 RMS(Cart)= 0.00036532 RMS(Int)= 0.00021676 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70318 0.01439 0.00000 -0.01509 -0.01510 2.68808 R2 2.56590 0.01653 0.00000 0.01308 0.01309 2.57900 R3 2.07796 0.00076 0.00000 -0.00033 -0.00033 2.07764 R4 3.82636 0.08208 0.00000 0.08894 0.08887 3.91523 R5 2.56868 0.01644 0.00000 0.01481 0.01482 2.58350 R6 2.07680 0.00089 0.00000 -0.00075 -0.00075 2.07606 R7 3.85435 0.08127 0.00000 0.08805 0.08803 3.94238 R8 2.08830 0.00176 0.00000 0.00272 0.00272 2.09101 R9 2.80560 0.00650 0.00000 0.00251 0.00251 2.80811 R10 2.08599 0.00129 0.00000 0.00196 0.00196 2.08795 R11 2.80436 0.00483 0.00000 0.00159 0.00159 2.80595 R12 2.16250 0.05491 0.00000 0.00831 0.00835 2.17085 R13 2.12112 0.00036 0.00000 -0.00270 -0.00270 2.11842 R14 2.87127 0.00317 0.00000 -0.00048 -0.00035 2.87091 R15 2.70211 0.15791 0.00000 0.12220 0.12220 2.82431 R16 2.12202 0.00032 0.00000 -0.00226 -0.00226 2.11976 R17 2.16377 0.05690 0.00000 0.00878 0.00890 2.17267 R18 2.72624 0.15528 0.00000 0.12180 0.12188 2.84812 R19 2.67086 0.03195 0.00000 0.00023 0.00010 2.67095 R20 2.66714 0.02168 0.00000 0.00081 0.00064 2.66778 R21 2.06119 0.00394 0.00000 -0.00059 -0.00059 2.06060 R22 2.59153 0.00022 0.00000 0.02065 0.02072 2.61225 R23 2.82866 0.01695 0.00000 -0.00236 -0.00232 2.82634 R24 2.06077 0.00572 0.00000 -0.00103 -0.00103 2.05974 R25 2.82017 0.01417 0.00000 -0.00595 -0.00598 2.81420 R26 2.30842 0.03720 0.00000 0.00174 0.00174 2.31016 R27 2.30507 0.02881 0.00000 0.00109 0.00109 2.30616 A1 2.08863 0.00142 0.00000 -0.00748 -0.00774 2.08090 A2 2.07440 -0.00078 0.00000 0.01056 0.01060 2.08500 A3 2.11940 -0.00045 0.00000 -0.00379 -0.00375 2.11565 A4 2.07751 -0.00219 0.00000 -0.01094 -0.01124 2.06627 A5 2.08007 0.00093 0.00000 0.01229 0.01229 2.09236 A6 2.12433 0.00136 0.00000 -0.00255 -0.00254 2.12179 A7 2.09776 0.00224 0.00000 -0.00893 -0.00913 2.08862 A8 2.19531 -0.00306 0.00000 0.01368 0.01313 2.20845 A9 1.98645 0.00170 0.00000 -0.00852 -0.00872 1.97774 A10 2.09673 0.00194 0.00000 -0.00893 -0.00895 2.08778 A11 2.19104 -0.00280 0.00000 0.01356 0.01325 2.20428 A12 1.99418 0.00134 0.00000 -0.00596 -0.00598 1.98820 A13 1.84892 -0.00812 0.00000 -0.01525 -0.01521 1.83371 A14 1.90864 0.00055 0.00000 0.00912 0.00920 1.91784 A15 2.00182 0.00560 0.00000 -0.00894 -0.00927 1.99255 A16 1.87935 0.01065 0.00000 0.00895 0.00890 1.88826 A17 1.89872 -0.00783 0.00000 -0.00222 -0.00232 1.89640 A18 1.92143 -0.00065 0.00000 0.00848 0.00858 1.93001 A19 2.21068 0.01831 0.00000 -0.00012 0.00006 2.21074 A20 2.00371 0.00262 0.00000 -0.00829 -0.00858 1.99514 A21 1.90897 0.00499 0.00000 0.00929 0.00941 1.91839 A22 1.84896 -0.01384 0.00000 -0.01550 -0.01550 1.83346 A23 1.91541 -0.00354 0.00000 0.00600 0.00605 1.92146 A24 1.90512 0.00194 0.00000 0.00151 0.00149 1.90662 A25 1.87673 0.00807 0.00000 0.00726 0.00720 1.88394 A26 2.17394 0.02357 0.00000 0.00467 0.00488 2.17883 A27 1.88142 0.00127 0.00000 0.00188 0.00178 1.88320 A28 2.20924 -0.03168 0.00000 -0.02786 -0.02820 2.18104 A29 2.19074 0.02639 0.00000 0.02615 0.02537 2.21612 A30 1.87788 0.00681 0.00000 -0.00369 -0.00390 1.87398 A31 2.21922 -0.03135 0.00000 -0.02325 -0.02345 2.19577 A32 1.88303 0.00645 0.00000 -0.00166 -0.00164 1.88139 A33 2.17901 0.02573 0.00000 0.02290 0.02258 2.20159 A34 1.37835 0.02244 0.00000 0.01338 0.01343 1.39178 A35 1.72262 -0.01604 0.00000 -0.01542 -0.01540 1.70722 A36 1.57658 0.01262 0.00000 0.00627 0.00640 1.58297 A37 1.89033 -0.00928 0.00000 0.00159 0.00178 1.89211 A38 2.03922 0.00621 0.00000 -0.00266 -0.00278 2.03644 A39 2.35361 0.00296 0.00000 0.00105 0.00098 2.35459 A40 1.53682 0.00779 0.00000 0.00347 0.00338 1.54020 A41 1.74572 -0.02143 0.00000 -0.01631 -0.01630 1.72942 A42 1.43932 0.02828 0.00000 0.01470 0.01480 1.45413 A43 1.89203 -0.00510 0.00000 0.00180 0.00188 1.89391 A44 2.03600 0.00314 0.00000 -0.00446 -0.00453 2.03147 A45 2.35511 0.00181 0.00000 0.00264 0.00262 2.35773 D1 0.01327 0.00239 0.00000 0.00596 0.00588 0.01915 D2 3.10149 0.00447 0.00000 -0.01913 -0.01927 3.08222 D3 -3.08737 -0.00275 0.00000 0.02567 0.02567 -3.06170 D4 0.00084 -0.00068 0.00000 0.00057 0.00053 0.00137 D5 -3.10942 -0.00078 0.00000 0.01479 0.01474 -3.09468 D6 0.08870 -0.01178 0.00000 0.04562 0.04550 0.13419 D7 -0.00985 0.00450 0.00000 -0.00509 -0.00508 -0.01493 D8 -3.09492 -0.00650 0.00000 0.02574 0.02568 -3.06924 D9 3.12301 -0.00289 0.00000 -0.00790 -0.00782 3.11519 D10 -0.11637 0.00887 0.00000 -0.05860 -0.05852 -0.17489 D11 0.03621 -0.00500 0.00000 0.01739 0.01731 0.05352 D12 3.08001 0.00676 0.00000 -0.03331 -0.03340 3.04661 D13 2.20567 -0.02195 0.00000 0.03752 0.03769 2.24336 D14 -2.05662 -0.01355 0.00000 0.04435 0.04441 -2.01221 D15 0.11131 -0.00984 0.00000 0.05624 0.05622 0.16754 D16 -1.02829 -0.01079 0.00000 -0.01049 -0.01038 -1.03868 D17 0.99260 -0.00239 0.00000 -0.00366 -0.00366 0.98894 D18 -3.12266 0.00131 0.00000 0.00823 0.00815 -3.11450 D19 -0.08555 0.00950 0.00000 -0.04405 -0.04397 -0.12952 D20 2.07606 0.01070 0.00000 -0.03481 -0.03482 2.04124 D21 -2.18910 0.01524 0.00000 -0.03001 -0.03012 -2.21923 D22 3.10965 -0.00096 0.00000 -0.01467 -0.01459 3.09506 D23 -1.01192 0.00023 0.00000 -0.00544 -0.00544 -1.01736 D24 1.00610 0.00477 0.00000 -0.00063 -0.00074 1.00536 D25 -0.71289 -0.00729 0.00000 0.01541 0.01537 -0.69752 D26 -2.75358 -0.00898 0.00000 0.00822 0.00819 -2.74538 D27 1.44758 -0.00991 0.00000 -0.00575 -0.00589 1.44169 D28 -0.01070 0.00096 0.00000 -0.00488 -0.00482 -0.01551 D29 -2.16889 -0.00479 0.00000 -0.01585 -0.01574 -2.18464 D30 2.06163 -0.01364 0.00000 -0.02900 -0.02894 2.03269 D31 -2.07719 0.01325 0.00000 0.02176 0.02173 -2.05546 D32 2.04780 0.00750 0.00000 0.01079 0.01081 2.05860 D33 -0.00487 -0.00135 0.00000 -0.00236 -0.00239 -0.00726 D34 2.15044 0.00536 0.00000 0.00735 0.00731 2.15775 D35 -0.00775 -0.00039 0.00000 -0.00363 -0.00362 -0.01137 D36 -2.06042 -0.00924 0.00000 -0.01678 -0.01681 -2.07723 D37 -1.88443 -0.00088 0.00000 0.00272 0.00272 -1.88171 D38 -0.01529 -0.00561 0.00000 0.00810 0.00813 -0.00716 D39 2.35125 -0.00238 0.00000 0.00806 0.00804 2.35929 D40 0.95244 -0.00392 0.00000 -0.02142 -0.02146 0.93098 D41 -1.21402 0.00027 0.00000 -0.00279 -0.00268 -1.21670 D42 2.99228 -0.00119 0.00000 -0.01495 -0.01496 2.97732 D43 1.69424 0.00133 0.00000 0.00122 0.00119 1.69543 D44 -0.19681 0.00564 0.00000 -0.00084 -0.00092 -0.19773 D45 -2.54323 0.00021 0.00000 -0.00544 -0.00540 -2.54864 D46 1.67988 -0.02107 0.00000 -0.00776 -0.00764 1.67224 D47 0.01110 -0.01252 0.00000 0.00474 0.00481 0.01591 D48 -3.12464 0.00370 0.00000 0.00711 0.00733 -3.11731 D49 -1.74984 0.03041 0.00000 0.01410 0.01405 -1.73579 D50 -0.00596 0.01029 0.00000 -0.00190 -0.00197 -0.00793 D51 3.12712 -0.00505 0.00000 -0.00475 -0.00480 3.12232 D52 -0.03306 -0.00146 0.00000 -0.01463 -0.01417 -0.04723 D53 3.04384 0.01371 0.00000 -0.04712 -0.04575 2.99809 D54 -3.06838 -0.01875 0.00000 0.03713 0.03620 -3.03218 D55 0.00852 -0.00357 0.00000 0.00465 0.00461 0.01314 D56 1.81700 -0.02028 0.00000 0.03974 0.04037 1.85737 D57 -3.04917 -0.00249 0.00000 0.04927 0.04992 -2.99925 D58 0.08505 -0.02291 0.00000 0.04627 0.04673 0.13178 D59 -1.42944 -0.00769 0.00000 -0.01546 -0.01549 -1.44494 D60 -0.01243 0.01011 0.00000 -0.00594 -0.00594 -0.01837 D61 3.12179 -0.01031 0.00000 -0.00894 -0.00914 3.11265 D62 1.59135 -0.00381 0.00000 -0.00332 -0.00337 1.58798 D63 -0.00190 -0.00399 0.00000 -0.00188 -0.00181 -0.00371 D64 -3.13275 0.01537 0.00000 0.00178 0.00183 -3.13092 D65 -1.61306 0.00830 0.00000 -0.03698 -0.03723 -1.65030 D66 3.07687 0.00813 0.00000 -0.03553 -0.03567 3.04119 D67 -0.05398 0.02749 0.00000 -0.03188 -0.03203 -0.08601 Item Value Threshold Converged? Maximum Force 0.157907 0.000450 NO RMS Force 0.025201 0.000300 NO Maximum Displacement 0.083679 0.001800 NO RMS Displacement 0.023946 0.001200 NO Predicted change in Energy=-4.507434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312186 0.701062 0.138699 2 6 0 1.318261 -0.721377 0.145932 3 6 0 0.120387 -1.376849 0.078878 4 6 0 0.119268 1.362083 0.088416 5 1 0 2.266915 1.245782 0.115506 6 1 0 2.272932 -1.264759 0.129673 7 1 0 0.101749 -2.483006 0.057710 8 1 0 0.108212 2.465746 0.037475 9 6 0 -1.229349 -0.768174 0.204926 10 1 0 -1.811289 -1.139610 -0.713247 11 1 0 -1.739289 -1.158425 1.123812 12 6 0 -1.229536 0.751035 0.198481 13 1 0 -1.751952 1.140188 1.111673 14 1 0 -1.803345 1.125936 -0.724594 15 8 0 -2.122817 -0.158087 -2.268471 16 6 0 0.107492 -0.804312 -1.846599 17 1 0 1.012286 -1.411031 -1.799077 18 6 0 0.081215 0.577258 -1.884659 19 1 0 0.949927 1.233342 -1.830568 20 8 0 -1.893362 2.071023 -2.285287 21 8 0 -1.813813 -2.379933 -2.206235 22 6 0 -1.285197 -1.284702 -2.104610 23 6 0 -1.322740 0.998714 -2.147397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422470 0.000000 3 C 2.396180 1.367129 0.000000 4 C 1.364746 2.404516 2.738949 0.000000 5 H 1.099439 2.184167 3.389265 2.150965 0.000000 6 H 2.188052 1.098602 2.156060 3.397098 2.510589 7 H 3.407346 2.142667 1.106517 3.845252 4.312209 8 H 2.138670 3.410826 3.842838 1.104894 2.480807 9 C 2.936399 2.548722 1.485988 2.523952 4.035824 10 H 3.724242 3.272184 2.101218 3.260089 4.796736 11 H 3.706702 3.239733 2.144293 3.298369 4.779808 12 C 2.542916 2.943132 2.522794 1.484845 3.532255 13 H 3.244758 3.718103 3.302696 2.144238 4.141834 14 H 3.260725 3.730255 3.257338 2.100760 4.157782 15 O 4.281571 4.241185 3.468053 3.590652 5.188829 16 C 2.767462 2.333028 2.008837 2.904770 3.565929 17 H 2.881988 2.086218 2.079271 3.471351 3.506905 18 C 2.371623 2.709249 2.770477 2.123776 3.037247 19 H 2.071851 2.804131 3.338745 2.095011 2.349855 20 O 4.245943 4.901310 4.640289 3.191824 4.873677 21 O 4.976255 4.253632 3.157380 4.796343 5.932001 22 C 3.965110 3.487157 2.598418 3.713133 4.893850 23 C 3.501095 3.897814 3.561209 2.685197 4.250576 6 7 8 9 10 6 H 0.000000 7 H 2.490650 0.000000 8 H 4.314069 4.948798 0.000000 9 C 3.538111 2.175809 3.503619 0.000000 10 H 4.172174 2.461464 4.152910 1.148766 0.000000 11 H 4.134917 2.506095 4.210464 1.121020 1.838566 12 C 4.041713 3.500166 2.180763 1.519223 2.178124 13 H 4.790386 4.204116 2.524127 2.176499 2.920845 14 H 4.802211 4.155220 2.455583 2.186580 2.265589 15 O 5.128199 3.970524 4.144801 2.699664 1.865250 16 C 2.967624 2.538590 3.773992 2.448920 2.253582 17 H 2.308831 2.329349 4.384026 3.074772 3.037313 18 C 3.500598 3.624698 2.694758 2.809650 2.810945 19 H 3.439971 4.253968 2.391002 3.591455 3.808362 20 O 5.858112 5.496297 3.091493 3.834464 3.575781 21 O 4.837516 2.967398 5.675299 2.958558 1.940984 22 C 4.201512 2.834639 4.538280 2.367252 1.494562 23 C 4.820499 4.360509 2.995575 2.943474 2.620666 11 12 13 14 15 11 H 0.000000 12 C 2.182229 0.000000 13 H 2.298680 1.121730 0.000000 14 H 2.939220 1.149729 1.837041 0.000000 15 O 3.557436 2.776744 3.639840 2.033306 0.000000 16 C 3.515585 2.896395 3.998748 2.938716 2.360055 17 H 4.022220 3.700073 4.756280 3.939352 3.408675 18 C 3.921444 2.467335 3.557443 2.279992 2.354952 19 H 4.656264 3.016574 3.995699 2.969043 3.401409 20 O 4.698407 2.890006 3.525023 1.826760 2.240951 21 O 3.547795 3.990865 4.837726 3.806112 2.244093 22 C 3.262645 3.074339 4.054927 2.825615 1.413407 23 C 3.940503 2.360757 3.290254 1.507161 1.411726 16 17 18 19 20 16 C 0.000000 17 H 1.090421 0.000000 18 C 1.382343 2.197159 0.000000 19 H 2.204991 2.645296 1.089969 0.000000 20 O 3.530356 4.561128 2.508145 2.998794 0.000000 21 O 2.510644 3.015192 3.526970 4.564553 4.452368 22 C 1.495636 2.321149 2.319990 3.378080 3.415172 23 C 2.320979 3.373506 1.489210 2.306609 1.222485 21 22 23 21 O 0.000000 22 C 1.220366 0.000000 23 C 3.414655 2.284125 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.324361 0.469528 -0.424394 2 6 0 2.146728 -0.941477 -0.393835 3 6 0 1.135110 -1.452853 0.370471 4 6 0 1.500524 1.261178 0.322007 5 1 0 3.082625 0.904775 -1.090998 6 1 0 2.766582 -1.585164 -1.032877 7 1 0 0.961983 -2.545569 0.389931 8 1 0 1.603550 2.359972 0.268833 9 6 0 0.306292 -0.708442 1.353870 10 1 0 -0.780851 -0.945009 1.067828 11 1 0 0.490855 -1.105253 2.385937 12 6 0 0.501494 0.797760 1.317972 13 1 0 0.775511 1.175233 2.338123 14 1 0 -0.484859 1.300351 1.007508 15 8 0 -1.914848 0.175571 0.099578 16 6 0 -0.079148 -0.743959 -1.064266 17 1 0 0.538103 -1.449503 -1.621246 18 6 0 0.057764 0.631031 -1.103401 19 1 0 0.818781 1.180613 -1.657338 20 8 0 -1.464381 2.360548 -0.112122 21 8 0 -1.938185 -2.065473 -0.015020 22 6 0 -1.337971 -1.046229 -0.315316 23 6 0 -1.093982 1.224194 -0.368974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2687222 1.0503286 0.7488898 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.2401649987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 17.263596 Diff= 0.129D+02 RMSDP= 0.188D+00. It= 2 PL= 0.500D-01 DiagD=T ESCF= 4.006709 Diff=-0.133D+02 RMSDP= 0.528D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= 3.103131 Diff=-0.904D+00 RMSDP= 0.243D-02. It= 4 PL= 0.385D-02 DiagD=F ESCF= 2.963958 Diff=-0.139D+00 RMSDP= 0.321D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= 3.002651 Diff= 0.387D-01 RMSDP= 0.140D-03. It= 6 PL= 0.744D-03 DiagD=F ESCF= 3.002213 Diff=-0.438D-03 RMSDP= 0.144D-03. It= 7 PL= 0.969D-04 DiagD=F ESCF= 3.001919 Diff=-0.294D-03 RMSDP= 0.272D-04. It= 8 PL= 0.621D-04 DiagD=F ESCF= 3.002033 Diff= 0.114D-03 RMSDP= 0.199D-04. It= 9 PL= 0.510D-04 DiagD=F ESCF= 3.002027 Diff=-0.628D-05 RMSDP= 0.416D-04. It= 10 PL= 0.142D-04 DiagD=F ESCF= 3.002009 Diff=-0.173D-04 RMSDP= 0.482D-05. It= 11 PL= 0.161D-04 DiagD=F ESCF= 3.002019 Diff= 0.957D-05 RMSDP= 0.364D-05. 3-point extrapolation. It= 12 PL= 0.110D-04 DiagD=F ESCF= 3.002019 Diff=-0.208D-06 RMSDP= 0.853D-05. It= 13 PL= 0.413D-04 DiagD=F ESCF= 3.002019 Diff=-0.115D-06 RMSDP= 0.430D-05. It= 14 PL= 0.124D-04 DiagD=F ESCF= 3.002019 Diff= 0.224D-06 RMSDP= 0.324D-05. It= 15 PL= 0.954D-05 DiagD=F ESCF= 3.002019 Diff=-0.165D-06 RMSDP= 0.975D-05. It= 16 PL= 0.740D-06 DiagD=F ESCF= 3.002018 Diff=-0.856D-06 RMSDP= 0.124D-06. It= 17 PL= 0.674D-06 DiagD=F ESCF= 3.002018 Diff= 0.635D-06 RMSDP= 0.817D-07. Energy= 0.110324306930 NIter= 18. Dipole moment= 1.976079 -0.227983 -0.384019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018619708 -0.016363530 0.039524488 2 6 0.019225103 0.021379482 0.043323065 3 6 -0.008316889 -0.019194147 0.026698516 4 6 -0.007222587 0.014888244 0.022974794 5 1 0.000623827 0.000090443 0.000830008 6 1 0.000746363 -0.000106094 0.001204756 7 1 0.000566551 -0.001122210 0.001142290 8 1 -0.000001781 0.000838962 -0.000183766 9 6 -0.000854438 0.009035318 0.044917560 10 1 -0.023141996 0.000872651 0.078959418 11 1 -0.000443529 0.000344364 0.000087478 12 6 0.000142696 -0.005157753 0.043413205 13 1 -0.000177311 0.000170544 -0.000019040 14 1 -0.020442365 -0.003555054 0.076647329 15 8 -0.010946898 0.005721885 -0.042274988 16 6 0.004294494 -0.007290502 -0.050065668 17 1 0.000745330 -0.010070609 -0.034693058 18 6 0.001847154 0.007915029 -0.050405691 19 1 -0.000054257 0.006702218 -0.032949297 20 8 -0.005464956 0.022799528 -0.033998657 21 8 -0.002944783 -0.019620708 -0.021999015 22 6 0.016860613 -0.008390207 -0.055775624 23 6 0.016339951 0.000112146 -0.057358103 ------------------------------------------------------------------- Cartesian Forces: Max 0.078959418 RMS 0.024990879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.126253969 RMS 0.019824732 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01027 0.00866 0.01399 0.01551 0.01772 Eigenvalues --- 0.02005 0.02066 0.02349 0.02541 0.02850 Eigenvalues --- 0.03073 0.03450 0.03750 0.04132 0.04377 Eigenvalues --- 0.04832 0.05592 0.05909 0.06045 0.06466 Eigenvalues --- 0.06542 0.08055 0.09656 0.10741 0.11047 Eigenvalues --- 0.11405 0.11655 0.11699 0.12936 0.13346 Eigenvalues --- 0.15000 0.15154 0.17549 0.19235 0.19932 Eigenvalues --- 0.21639 0.23182 0.24244 0.26473 0.27920 Eigenvalues --- 0.28588 0.30676 0.32732 0.34360 0.35259 Eigenvalues --- 0.35948 0.36490 0.36866 0.37459 0.40038 Eigenvalues --- 0.41313 0.41824 0.43165 0.44994 0.45486 Eigenvalues --- 0.52589 0.55133 0.57672 0.72296 0.74042 Eigenvalues --- 0.85470 1.22128 1.232941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09190 -0.05930 0.00202 -0.03683 -0.06712 R6 R7 R8 R9 R10 1 0.00412 -0.02468 -0.01420 -0.01201 -0.00851 R11 R12 R13 R14 R15 1 -0.00808 -0.01708 0.00929 0.00442 -0.06397 R16 R17 R18 R19 R20 1 0.00756 -0.01996 -0.06575 0.00898 0.00394 R21 R22 R23 R24 R25 1 0.00653 -0.10557 -0.00030 0.00905 0.01677 R26 R27 A1 A2 A3 1 -0.00460 -0.00227 0.04198 -0.04922 0.01243 A4 A5 A6 A7 A8 1 0.06249 -0.05876 0.00424 0.05213 -0.07762 A9 A10 A11 A12 A13 1 0.05293 0.04750 -0.07363 0.03664 0.06260 A14 A15 A16 A17 A18 1 -0.05112 0.05753 -0.01511 -0.01094 -0.04053 A19 A20 A21 A22 A23 1 0.04161 0.04847 -0.03979 0.05033 -0.03507 A24 A25 A26 A27 A28 1 -0.00614 -0.01702 0.04153 -0.00550 0.09433 A29 A30 A31 A32 A33 1 -0.08455 0.02883 0.07194 0.00948 -0.06684 A34 A35 A36 A37 A38 1 0.00002 0.03378 -0.00910 -0.01862 0.01170 A39 A40 A41 A42 A43 1 0.00666 -0.00571 0.01559 0.01608 -0.01323 A44 A45 D1 D2 D3 1 0.01993 -0.00708 -0.01963 0.09381 -0.11597 D4 D5 D6 D7 D8 1 -0.00252 -0.06319 -0.22211 0.03271 -0.12621 D9 D10 D11 D12 D13 1 0.02711 0.27395 -0.08544 0.16140 -0.20778 D14 D15 D16 D17 D18 1 -0.21630 -0.26771 0.02647 0.01795 -0.03346 D19 D20 D21 D22 D23 1 0.21025 0.16829 0.15641 0.05828 0.01632 D24 D25 D26 D27 D28 1 0.00444 -0.10657 -0.07230 -0.00851 0.02380 D29 D30 D31 D32 D33 1 0.06824 0.11355 -0.08209 -0.03765 0.00766 D34 D35 D36 D37 D38 1 -0.03307 0.01136 0.05667 -0.01219 -0.03613 D39 D40 D41 D42 D43 1 -0.02591 0.08418 -0.00002 0.05570 0.00435 D44 D45 D46 D47 D48 1 0.01832 0.02384 -0.00799 -0.04682 -0.02094 D49 D50 D51 D52 D53 1 0.01318 0.02743 0.00011 0.05524 0.20830 D54 D55 D56 D57 D58 1 -0.18426 -0.03119 -0.22684 -0.21781 -0.25047 D59 D60 D61 D62 D63 1 0.04001 0.04903 0.01638 0.00056 0.00359 D64 D65 D66 D67 1 0.03801 0.16405 0.16708 0.20150 RFO step: Lambda0=7.142544671D-03 Lambda=-1.21625745D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.02291648 RMS(Int)= 0.00031575 Iteration 2 RMS(Cart)= 0.00028729 RMS(Int)= 0.00017899 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68808 0.01147 0.00000 -0.01394 -0.01393 2.67414 R2 2.57900 0.01171 0.00000 0.01223 0.01225 2.59125 R3 2.07764 0.00057 0.00000 -0.00024 -0.00024 2.07740 R4 3.91523 0.06774 0.00000 0.09154 0.09150 4.00673 R5 2.58350 0.01171 0.00000 0.01416 0.01417 2.59767 R6 2.07606 0.00068 0.00000 -0.00051 -0.00051 2.07555 R7 3.94238 0.06760 0.00000 0.09147 0.09145 4.03383 R8 2.09101 0.00109 0.00000 0.00183 0.00183 2.09284 R9 2.80811 0.00459 0.00000 0.00270 0.00269 2.81080 R10 2.08795 0.00085 0.00000 0.00135 0.00135 2.08930 R11 2.80595 0.00330 0.00000 0.00144 0.00144 2.80739 R12 2.17085 0.03894 0.00000 0.00306 0.00309 2.17394 R13 2.11842 0.00015 0.00000 -0.00234 -0.00234 2.11608 R14 2.87091 0.00275 0.00000 0.00017 0.00024 2.87116 R15 2.82431 0.12625 0.00000 0.12442 0.12441 2.94872 R16 2.11976 0.00013 0.00000 -0.00196 -0.00196 2.11781 R17 2.17267 0.04040 0.00000 0.00335 0.00342 2.17610 R18 2.84812 0.12418 0.00000 0.12346 0.12352 2.97164 R19 2.67095 0.02297 0.00000 -0.00123 -0.00133 2.66962 R20 2.66778 0.01591 0.00000 0.00060 0.00047 2.66824 R21 2.06060 0.00325 0.00000 -0.00076 -0.00076 2.05984 R22 2.61225 -0.00029 0.00000 0.01965 0.01971 2.63196 R23 2.82634 0.01187 0.00000 -0.00269 -0.00265 2.82369 R24 2.05974 0.00452 0.00000 -0.00127 -0.00127 2.05848 R25 2.81420 0.01002 0.00000 -0.00578 -0.00581 2.80839 R26 2.31016 0.02638 0.00000 0.00057 0.00057 2.31073 R27 2.30616 0.02072 0.00000 0.00045 0.00045 2.30660 A1 2.08090 0.00173 0.00000 -0.00599 -0.00625 2.07464 A2 2.08500 -0.00094 0.00000 0.00895 0.00900 2.09400 A3 2.11565 -0.00056 0.00000 -0.00394 -0.00389 2.11177 A4 2.06627 -0.00045 0.00000 -0.00796 -0.00825 2.05802 A5 2.09236 0.00008 0.00000 0.00990 0.00992 2.10228 A6 2.12179 0.00051 0.00000 -0.00355 -0.00351 2.11828 A7 2.08862 0.00237 0.00000 -0.00747 -0.00768 2.08095 A8 2.20845 -0.00384 0.00000 0.00666 0.00608 2.21453 A9 1.97774 0.00248 0.00000 -0.00499 -0.00520 1.97253 A10 2.08778 0.00203 0.00000 -0.00704 -0.00706 2.08072 A11 2.20428 -0.00330 0.00000 0.00821 0.00785 2.21213 A12 1.98820 0.00182 0.00000 -0.00337 -0.00339 1.98482 A13 1.83371 -0.00609 0.00000 -0.01274 -0.01268 1.82102 A14 1.91784 -0.00013 0.00000 0.00718 0.00727 1.92510 A15 1.99255 0.00503 0.00000 -0.00689 -0.00720 1.98535 A16 1.88826 0.00812 0.00000 0.00695 0.00691 1.89517 A17 1.89640 -0.00616 0.00000 -0.00220 -0.00225 1.89415 A18 1.93001 -0.00077 0.00000 0.00729 0.00737 1.93738 A19 2.21074 0.01344 0.00000 -0.00479 -0.00468 2.20607 A20 1.99514 0.00267 0.00000 -0.00664 -0.00691 1.98823 A21 1.91839 0.00335 0.00000 0.00743 0.00752 1.92591 A22 1.83346 -0.01041 0.00000 -0.01311 -0.01305 1.82041 A23 1.92146 -0.00290 0.00000 0.00551 0.00557 1.92703 A24 1.90662 0.00131 0.00000 0.00135 0.00133 1.90795 A25 1.88394 0.00604 0.00000 0.00527 0.00523 1.88917 A26 2.17883 0.01789 0.00000 0.00047 0.00060 2.17943 A27 1.88320 0.00096 0.00000 0.00170 0.00162 1.88482 A28 2.18104 -0.02247 0.00000 -0.02311 -0.02345 2.15759 A29 2.21612 0.01893 0.00000 0.01870 0.01794 2.23406 A30 1.87398 0.00533 0.00000 -0.00361 -0.00380 1.87019 A31 2.19577 -0.02252 0.00000 -0.01912 -0.01933 2.17644 A32 1.88139 0.00459 0.00000 -0.00198 -0.00195 1.87945 A33 2.20159 0.01889 0.00000 0.01804 0.01772 2.21931 A34 1.39178 0.01732 0.00000 0.01121 0.01126 1.40304 A35 1.70722 -0.01212 0.00000 -0.01364 -0.01364 1.69358 A36 1.58297 0.00965 0.00000 0.00536 0.00545 1.58842 A37 1.89211 -0.00692 0.00000 0.00195 0.00210 1.89421 A38 2.03644 0.00433 0.00000 -0.00280 -0.00289 2.03356 A39 2.35459 0.00246 0.00000 0.00084 0.00077 2.35536 A40 1.54020 0.00593 0.00000 0.00304 0.00298 1.54318 A41 1.72942 -0.01660 0.00000 -0.01458 -0.01457 1.71485 A42 1.45413 0.02210 0.00000 0.01190 0.01197 1.46610 A43 1.89391 -0.00380 0.00000 0.00183 0.00189 1.89580 A44 2.03147 0.00214 0.00000 -0.00476 -0.00481 2.02666 A45 2.35773 0.00150 0.00000 0.00292 0.00290 2.36063 D1 0.01915 0.00182 0.00000 0.00549 0.00546 0.02461 D2 3.08222 0.00377 0.00000 -0.01757 -0.01768 3.06454 D3 -3.06170 -0.00241 0.00000 0.02383 0.02388 -3.03782 D4 0.00137 -0.00046 0.00000 0.00077 0.00074 0.00211 D5 -3.09468 -0.00077 0.00000 0.01340 0.01338 -3.08130 D6 0.13419 -0.00910 0.00000 0.04638 0.04630 0.18049 D7 -0.01493 0.00352 0.00000 -0.00481 -0.00477 -0.01970 D8 -3.06924 -0.00481 0.00000 0.02817 0.02815 -3.04109 D9 3.11519 -0.00201 0.00000 -0.00664 -0.00661 3.10858 D10 -0.17489 0.00707 0.00000 -0.05829 -0.05822 -0.23311 D11 0.05352 -0.00397 0.00000 0.01621 0.01611 0.06963 D12 3.04661 0.00511 0.00000 -0.03545 -0.03549 3.01112 D13 2.24336 -0.01656 0.00000 0.04088 0.04096 2.28432 D14 -2.01221 -0.01042 0.00000 0.04560 0.04563 -1.96658 D15 0.16754 -0.00776 0.00000 0.05585 0.05581 0.22334 D16 -1.03868 -0.00794 0.00000 -0.00823 -0.00820 -1.04687 D17 0.98894 -0.00179 0.00000 -0.00352 -0.00352 0.98542 D18 -3.11450 0.00086 0.00000 0.00673 0.00665 -3.10785 D19 -0.12952 0.00730 0.00000 -0.04494 -0.04488 -0.17441 D20 2.04124 0.00811 0.00000 -0.03667 -0.03670 2.00455 D21 -2.21923 0.01118 0.00000 -0.03400 -0.03406 -2.25329 D22 3.09506 -0.00065 0.00000 -0.01338 -0.01331 3.08175 D23 -1.01736 0.00016 0.00000 -0.00511 -0.00512 -1.02248 D24 1.00536 0.00323 0.00000 -0.00244 -0.00249 1.00287 D25 -0.69752 -0.00664 0.00000 0.01426 0.01427 -0.68325 D26 -2.74538 -0.00723 0.00000 0.00916 0.00914 -2.73625 D27 1.44169 -0.00748 0.00000 -0.00237 -0.00249 1.43921 D28 -0.01551 0.00077 0.00000 -0.00426 -0.00425 -0.01976 D29 -2.18464 -0.00338 0.00000 -0.01355 -0.01348 -2.19812 D30 2.03269 -0.00981 0.00000 -0.02407 -0.02403 2.00865 D31 -2.05546 0.00950 0.00000 0.01735 0.01731 -2.03815 D32 2.05860 0.00535 0.00000 0.00807 0.00808 2.06668 D33 -0.00726 -0.00108 0.00000 -0.00245 -0.00248 -0.00973 D34 2.15775 0.00381 0.00000 0.00592 0.00586 2.16362 D35 -0.01137 -0.00034 0.00000 -0.00336 -0.00337 -0.01474 D36 -2.07723 -0.00677 0.00000 -0.01388 -0.01392 -2.09115 D37 -1.88171 -0.00083 0.00000 0.00058 0.00058 -1.88113 D38 -0.00716 -0.00460 0.00000 0.00554 0.00559 -0.00157 D39 2.35929 -0.00198 0.00000 0.00537 0.00536 2.36465 D40 0.93098 -0.00265 0.00000 -0.01985 -0.01993 0.91105 D41 -1.21670 -0.00039 0.00000 -0.00492 -0.00484 -1.22154 D42 2.97732 -0.00119 0.00000 -0.01542 -0.01543 2.96189 D43 1.69543 0.00124 0.00000 0.00220 0.00216 1.69759 D44 -0.19773 0.00451 0.00000 0.00017 0.00009 -0.19764 D45 -2.54864 0.00046 0.00000 -0.00418 -0.00416 -2.55280 D46 1.67224 -0.01609 0.00000 -0.00671 -0.00662 1.66562 D47 0.01591 -0.00975 0.00000 0.00454 0.00460 0.02051 D48 -3.11731 0.00293 0.00000 0.00583 0.00599 -3.11132 D49 -1.73579 0.02359 0.00000 0.01261 0.01256 -1.72322 D50 -0.00793 0.00798 0.00000 -0.00171 -0.00177 -0.00970 D51 3.12232 -0.00396 0.00000 -0.00276 -0.00280 3.11952 D52 -0.04723 -0.00083 0.00000 -0.01319 -0.01285 -0.06008 D53 2.99809 0.01107 0.00000 -0.04499 -0.04395 2.95414 D54 -3.03218 -0.01466 0.00000 0.03635 0.03560 -2.99658 D55 0.01314 -0.00276 0.00000 0.00454 0.00451 0.01764 D56 1.85737 -0.01535 0.00000 0.04231 0.04274 1.90012 D57 -2.99925 -0.00149 0.00000 0.05003 0.05048 -2.94876 D58 0.13178 -0.01749 0.00000 0.04838 0.04871 0.18048 D59 -1.44494 -0.00601 0.00000 -0.01344 -0.01346 -1.45840 D60 -0.01837 0.00785 0.00000 -0.00572 -0.00572 -0.02409 D61 3.11265 -0.00816 0.00000 -0.00736 -0.00750 3.10515 D62 1.58798 -0.00300 0.00000 -0.00330 -0.00332 1.58466 D63 -0.00371 -0.00308 0.00000 -0.00192 -0.00186 -0.00558 D64 -3.13092 0.01208 0.00000 -0.00051 -0.00047 -3.13138 D65 -1.65030 0.00604 0.00000 -0.03786 -0.03805 -1.68835 D66 3.04119 0.00596 0.00000 -0.03648 -0.03659 3.00460 D67 -0.08601 0.02111 0.00000 -0.03507 -0.03520 -0.12121 Item Value Threshold Converged? Maximum Force 0.126254 0.000450 NO RMS Force 0.019825 0.000300 NO Maximum Displacement 0.078659 0.001800 NO RMS Displacement 0.022988 0.001200 NO Predicted change in Energy=-3.511264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316197 0.696326 0.156728 2 6 0 1.322571 -0.718724 0.166248 3 6 0 0.114580 -1.368361 0.074990 4 6 0 0.114161 1.352492 0.087261 5 1 0 2.265665 1.249719 0.129236 6 1 0 2.271648 -1.271236 0.148328 7 1 0 0.096518 -2.475384 0.048617 8 1 0 0.104785 2.456096 0.021364 9 6 0 -1.236407 -0.768410 0.240173 10 1 0 -1.826514 -1.138961 -0.675188 11 1 0 -1.727023 -1.164766 1.165436 12 6 0 -1.236475 0.750918 0.231903 13 1 0 -1.743065 1.146734 1.149864 14 1 0 -1.815489 1.126810 -0.689777 15 8 0 -2.117667 -0.158380 -2.302500 16 6 0 0.106628 -0.808477 -1.855200 17 1 0 1.025655 -1.394302 -1.836752 18 6 0 0.080059 0.583330 -1.899723 19 1 0 0.962018 1.221787 -1.866633 20 8 0 -1.894502 2.068449 -2.324771 21 8 0 -1.813068 -2.378456 -2.242134 22 6 0 -1.282643 -1.284818 -2.130444 23 6 0 -1.319490 0.999517 -2.176591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415096 0.000000 3 C 2.390292 1.374626 0.000000 4 C 1.371230 2.399256 2.720880 0.000000 5 H 1.099313 2.183018 3.388871 2.154366 0.000000 6 H 2.187294 1.098334 2.160498 3.397415 2.521035 7 H 3.399860 2.145436 1.107484 3.828111 4.311391 8 H 2.140709 3.403451 3.824846 1.105610 2.477173 9 C 2.944181 2.560528 1.487412 2.519055 4.043471 10 H 3.733229 3.286541 2.093619 3.248828 4.806123 11 H 3.707067 3.239962 2.149890 3.299850 4.779645 12 C 2.554362 2.951757 2.518197 1.485607 3.538972 13 H 3.247810 3.720962 3.306343 2.149593 4.137898 14 H 3.272513 3.739812 3.245907 2.092431 4.164337 15 O 4.309263 4.271292 3.478425 3.602048 5.206696 16 C 2.788430 2.360683 2.009767 2.905684 3.582680 17 H 2.903292 2.134613 2.117897 3.475274 3.520452 18 C 2.402040 2.739966 2.776649 2.130933 3.055752 19 H 2.120269 2.833405 3.346179 2.133927 2.384066 20 O 4.283590 4.931842 4.648325 3.219506 4.898924 21 O 5.000112 4.288035 3.178865 4.802110 5.951732 22 C 3.988741 3.518863 2.612116 3.718156 4.911265 23 C 3.533150 3.927052 3.568336 2.702771 4.269986 6 7 8 9 10 6 H 0.000000 7 H 2.488193 0.000000 8 H 4.313284 4.931562 0.000000 9 C 3.545098 2.174200 3.499159 0.000000 10 H 4.182177 2.451117 4.139993 1.150400 0.000000 11 H 4.127374 2.508048 4.216049 1.119783 1.843492 12 C 4.050064 3.495638 2.179665 1.519350 2.177752 13 H 4.792450 4.209103 2.530315 2.179912 2.926121 14 H 4.812248 4.144490 2.441347 2.189064 2.265845 15 O 5.148892 3.974780 4.144288 2.759337 1.922096 16 C 2.985897 2.530454 3.765493 2.489163 2.288817 17 H 2.346952 2.363609 4.373347 3.134052 3.090194 18 C 3.526611 3.626573 2.682990 2.852970 2.846189 19 H 3.462710 4.252804 2.413068 3.637662 3.842991 20 O 5.884430 5.499413 3.106729 3.880694 3.607384 21 O 4.860570 2.983866 5.672255 3.014404 1.997961 22 C 4.222081 2.840394 4.533175 2.426652 1.560397 23 C 4.843329 4.362519 2.996863 2.995533 2.661649 11 12 13 14 15 11 H 0.000000 12 C 2.186771 0.000000 13 H 2.311609 1.120695 0.000000 14 H 2.949740 1.151541 1.841174 0.000000 15 O 3.632079 2.833112 3.709780 2.084202 0.000000 16 C 3.551543 2.931149 4.034182 2.966155 2.360125 17 H 4.079590 3.741461 4.800266 3.967827 3.409531 18 C 3.964415 2.511011 3.597386 2.313534 2.354222 19 H 4.703192 3.075539 4.052451 3.018038 3.402837 20 O 4.760596 2.950503 3.597996 1.888420 2.238094 21 O 3.618285 4.030670 4.892598 3.833628 2.241688 22 C 3.327869 3.118820 4.109119 2.859265 1.412704 23 C 4.002418 2.422713 3.356545 1.572525 1.411972 16 17 18 19 20 16 C 0.000000 17 H 1.090020 0.000000 18 C 1.392773 2.192977 0.000000 19 H 2.203133 2.617034 1.089299 0.000000 20 O 3.535777 4.555889 2.507017 3.014371 0.000000 21 O 2.509937 3.031706 3.531763 4.561124 4.448418 22 C 1.494234 2.329481 2.323826 3.375080 3.414167 23 C 2.325070 3.368319 1.486138 2.313170 1.222788 21 22 23 21 O 0.000000 22 C 1.220602 0.000000 23 C 3.414472 2.285099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.330182 0.490308 -0.450616 2 6 0 2.171734 -0.915545 -0.419502 3 6 0 1.157222 -1.431943 0.351015 4 6 0 1.491224 1.267975 0.305461 5 1 0 3.065312 0.945322 -1.129611 6 1 0 2.780590 -1.558849 -1.068958 7 1 0 0.993604 -2.527167 0.366363 8 1 0 1.571893 2.368780 0.241465 9 6 0 0.363051 -0.710750 1.381339 10 1 0 -0.730363 -0.957348 1.122392 11 1 0 0.588768 -1.116629 2.400275 12 6 0 0.539408 0.797886 1.344736 13 1 0 0.843504 1.180420 2.353275 14 1 0 -0.460839 1.291504 1.058566 15 8 0 -1.929004 0.154719 0.111935 16 6 0 -0.092476 -0.745792 -1.065536 17 1 0 0.515332 -1.421561 -1.667241 18 6 0 0.024790 0.641386 -1.107987 19 1 0 0.762376 1.183600 -1.698362 20 8 0 -1.515753 2.343955 -0.101449 21 8 0 -1.933419 -2.083806 -0.007032 22 6 0 -1.342457 -1.059470 -0.309303 23 6 0 -1.126808 1.214775 -0.363908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622017 1.0297201 0.7423247 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 442.0112272078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 16.224779 Diff= 0.119D+02 RMSDP= 0.188D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 3.033866 Diff=-0.132D+02 RMSDP= 0.527D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 2.134227 Diff=-0.900D+00 RMSDP= 0.241D-02. It= 4 PL= 0.400D-02 DiagD=F ESCF= 1.996487 Diff=-0.138D+00 RMSDP= 0.319D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= 2.034743 Diff= 0.383D-01 RMSDP= 0.139D-03. It= 6 PL= 0.723D-03 DiagD=F ESCF= 2.034306 Diff=-0.437D-03 RMSDP= 0.148D-03. It= 7 PL= 0.112D-03 DiagD=F ESCF= 2.033998 Diff=-0.308D-03 RMSDP= 0.304D-04. It= 8 PL= 0.689D-04 DiagD=F ESCF= 2.034114 Diff= 0.116D-03 RMSDP= 0.226D-04. It= 9 PL= 0.572D-04 DiagD=F ESCF= 2.034106 Diff=-0.808D-05 RMSDP= 0.485D-04. It= 10 PL= 0.146D-04 DiagD=F ESCF= 2.034083 Diff=-0.235D-04 RMSDP= 0.561D-05. It= 11 PL= 0.175D-04 DiagD=F ESCF= 2.034096 Diff= 0.132D-04 RMSDP= 0.427D-05. 3-point extrapolation. It= 12 PL= 0.119D-04 DiagD=F ESCF= 2.034096 Diff=-0.287D-06 RMSDP= 0.100D-04. It= 13 PL= 0.443D-04 DiagD=F ESCF= 2.034096 Diff=-0.158D-06 RMSDP= 0.502D-05. It= 14 PL= 0.134D-04 DiagD=F ESCF= 2.034096 Diff= 0.309D-06 RMSDP= 0.382D-05. It= 15 PL= 0.103D-04 DiagD=F ESCF= 2.034096 Diff=-0.229D-06 RMSDP= 0.120D-04. It= 16 PL= 0.787D-06 DiagD=F ESCF= 2.034094 Diff=-0.128D-05 RMSDP= 0.130D-06. It= 17 PL= 0.672D-06 DiagD=F ESCF= 2.034095 Diff= 0.965D-06 RMSDP= 0.832D-07. Energy= 0.074753090077 NIter= 18. Dipole moment= 1.997889 -0.204726 -0.415523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013541429 -0.013478659 0.034490351 2 6 0.013142487 0.018115539 0.037108189 3 6 -0.006196244 -0.018232611 0.020569426 4 6 -0.005279511 0.013595233 0.017051118 5 1 0.000520709 -0.000005106 0.000956519 6 1 0.000630728 -0.000021154 0.001300571 7 1 0.000765761 -0.000605498 0.000589295 8 1 0.000112926 0.000477669 -0.000348745 9 6 0.000433281 0.007714537 0.029943040 10 1 -0.020003229 0.001341572 0.066353637 11 1 -0.000226971 0.000461040 0.000165511 12 6 0.001130796 -0.004050336 0.029666516 13 1 0.000061658 0.000166743 0.000025751 14 1 -0.017610994 -0.003626037 0.064555914 15 8 -0.007337419 0.003782803 -0.032239903 16 6 0.003085205 -0.002197766 -0.037683481 17 1 -0.000383462 -0.010429795 -0.031070014 18 6 0.001531400 0.003560686 -0.036971692 19 1 -0.000940593 0.007133738 -0.029770470 20 8 -0.003357789 0.016022837 -0.025740508 21 8 -0.001892537 -0.014100274 -0.016597667 22 6 0.014620617 -0.007089915 -0.045535878 23 6 0.013651750 0.001464753 -0.046817480 ------------------------------------------------------------------- Cartesian Forces: Max 0.066353637 RMS 0.020125459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099628151 RMS 0.015401829 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 3 4 5 Eigenvalues --- -0.00623 0.00865 0.01398 0.01551 0.01771 Eigenvalues --- 0.02001 0.02064 0.02347 0.02538 0.02855 Eigenvalues --- 0.03073 0.03450 0.03755 0.04117 0.04381 Eigenvalues --- 0.04798 0.05519 0.05906 0.06033 0.06462 Eigenvalues --- 0.06530 0.08045 0.09602 0.10668 0.11009 Eigenvalues --- 0.11336 0.11626 0.11654 0.12925 0.13333 Eigenvalues --- 0.14940 0.15106 0.17480 0.19170 0.19475 Eigenvalues --- 0.21457 0.23147 0.24173 0.26445 0.27876 Eigenvalues --- 0.28382 0.30651 0.32726 0.34333 0.35255 Eigenvalues --- 0.35943 0.36454 0.36857 0.37427 0.39987 Eigenvalues --- 0.41051 0.41593 0.43133 0.44952 0.45433 Eigenvalues --- 0.52522 0.54667 0.57605 0.72092 0.73850 Eigenvalues --- 0.85407 1.22004 1.231441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.09031 -0.06148 0.00180 -0.02288 -0.06957 R6 R7 R8 R9 R10 1 0.00388 -0.01254 -0.01358 -0.01287 -0.00787 R11 R12 R13 R14 R15 1 -0.00856 -0.02117 0.00957 0.00420 -0.08319 R16 R17 R18 R19 R20 1 0.00788 -0.02457 -0.08489 0.00719 0.00343 R21 R22 R23 R24 R25 1 0.00274 -0.10568 -0.00073 0.00488 0.01749 R26 R27 A1 A2 A3 1 -0.00567 -0.00291 0.04179 -0.04782 0.01249 A4 A5 A6 A7 A8 1 0.06264 -0.05698 0.00437 0.05241 -0.06590 A9 A10 A11 A12 A13 1 0.05098 0.04580 -0.06484 0.03375 0.06282 A14 A15 A16 A17 A18 1 -0.05148 0.05703 -0.01408 -0.00789 -0.04195 A19 A20 A21 A22 A23 1 0.04146 0.04845 -0.04095 0.05209 -0.03593 A24 A25 A26 A27 A28 1 -0.00510 -0.01627 0.04017 -0.00543 0.10272 A29 A30 A31 A32 A33 1 -0.08175 0.02931 0.07905 0.00847 -0.06903 A34 A35 A36 A37 A38 1 0.00087 0.03526 -0.01315 -0.01829 0.01117 A39 A40 A41 A42 A43 1 0.00684 -0.00705 0.01701 0.01562 -0.01282 A44 A45 D1 D2 D3 1 0.01988 -0.00746 -0.02034 0.09030 -0.11300 D4 D5 D6 D7 D8 1 -0.00236 -0.06004 -0.22254 0.03078 -0.13171 D9 D10 D11 D12 D13 1 0.02509 0.27641 -0.08290 0.16841 -0.20955 D14 D15 D16 D17 D18 1 -0.21618 -0.26980 0.02971 0.02308 -0.03054 D19 D20 D21 D22 D23 1 0.21156 0.16783 0.15785 0.05551 0.01178 D24 D25 D26 D27 D28 1 0.00180 -0.11208 -0.07844 -0.01476 0.02334 D29 D30 D31 D32 D33 1 0.06973 0.11467 -0.08258 -0.03619 0.00874 D34 D35 D36 D37 D38 1 -0.03522 0.01118 0.05611 -0.00523 -0.02864 D39 D40 D41 D42 D43 1 -0.01891 0.08446 -0.00004 0.05622 0.00373 D44 D45 D46 D47 D48 1 0.01737 0.02341 -0.00489 -0.04536 -0.02164 D49 D50 D51 D52 D53 1 0.01026 0.02558 -0.00185 0.05419 0.19438 D54 D55 D56 D57 D58 1 -0.17150 -0.03132 -0.23102 -0.22020 -0.25021 D59 D60 D61 D62 D63 1 0.03723 0.04804 0.01803 0.00117 0.00485 D64 D65 D66 D67 1 0.03956 0.16001 0.16369 0.19840 RFO step: Lambda0=2.948235634D-03 Lambda=-9.08827265D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02266624 RMS(Int)= 0.00024032 Iteration 2 RMS(Cart)= 0.00022043 RMS(Int)= 0.00013151 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67414 0.00888 0.00000 -0.01181 -0.01179 2.66236 R2 2.59125 0.00816 0.00000 0.01081 0.01082 2.60207 R3 2.07740 0.00042 0.00000 -0.00008 -0.00008 2.07732 R4 4.00673 0.05509 0.00000 0.09702 0.09701 4.10374 R5 2.59767 0.00824 0.00000 0.01277 0.01278 2.61044 R6 2.07555 0.00053 0.00000 -0.00016 -0.00016 2.07539 R7 4.03383 0.05541 0.00000 0.09853 0.09853 4.13236 R8 2.09284 0.00058 0.00000 0.00071 0.00071 2.09355 R9 2.81080 0.00326 0.00000 0.00284 0.00283 2.81363 R10 2.08930 0.00050 0.00000 0.00057 0.00057 2.08987 R11 2.80739 0.00225 0.00000 0.00129 0.00128 2.80867 R12 2.17394 0.02695 0.00000 -0.00182 -0.00181 2.17213 R13 2.11608 0.00007 0.00000 -0.00169 -0.00169 2.11440 R14 2.87116 0.00231 0.00000 0.00035 0.00035 2.87150 R15 2.94872 0.09963 0.00000 0.13059 0.13057 3.07930 R16 2.11781 0.00005 0.00000 -0.00140 -0.00140 2.11640 R17 2.17610 0.02796 0.00000 -0.00180 -0.00179 2.17431 R18 2.97164 0.09799 0.00000 0.12904 0.12906 3.10070 R19 2.66962 0.01633 0.00000 -0.00201 -0.00206 2.66757 R20 2.66824 0.01162 0.00000 0.00063 0.00054 2.66878 R21 2.05984 0.00271 0.00000 -0.00065 -0.00065 2.05919 R22 2.63196 -0.00049 0.00000 0.01705 0.01710 2.64906 R23 2.82369 0.00818 0.00000 -0.00264 -0.00260 2.82109 R24 2.05848 0.00356 0.00000 -0.00120 -0.00120 2.05727 R25 2.80839 0.00708 0.00000 -0.00494 -0.00494 2.80345 R26 2.31073 0.01871 0.00000 -0.00024 -0.00024 2.31050 R27 2.30660 0.01497 0.00000 0.00006 0.00006 2.30666 A1 2.07464 0.00192 0.00000 -0.00363 -0.00388 2.07077 A2 2.09400 -0.00108 0.00000 0.00644 0.00650 2.10051 A3 2.11177 -0.00060 0.00000 -0.00387 -0.00380 2.10797 A4 2.05802 0.00081 0.00000 -0.00396 -0.00424 2.05378 A5 2.10228 -0.00058 0.00000 0.00656 0.00661 2.10889 A6 2.11828 -0.00007 0.00000 -0.00432 -0.00426 2.11402 A7 2.08095 0.00242 0.00000 -0.00496 -0.00515 2.07580 A8 2.21453 -0.00443 0.00000 -0.00195 -0.00251 2.21202 A9 1.97253 0.00298 0.00000 -0.00070 -0.00092 1.97161 A10 2.08072 0.00209 0.00000 -0.00419 -0.00421 2.07651 A11 2.21213 -0.00370 0.00000 0.00118 0.00079 2.21292 A12 1.98482 0.00214 0.00000 -0.00009 -0.00011 1.98470 A13 1.82102 -0.00432 0.00000 -0.00902 -0.00896 1.81206 A14 1.92510 -0.00065 0.00000 0.00426 0.00435 1.92945 A15 1.98535 0.00450 0.00000 -0.00372 -0.00397 1.98138 A16 1.89517 0.00595 0.00000 0.00469 0.00467 1.89983 A17 1.89415 -0.00464 0.00000 -0.00203 -0.00203 1.89212 A18 1.93738 -0.00091 0.00000 0.00522 0.00528 1.94266 A19 2.20607 0.00927 0.00000 -0.00965 -0.00964 2.19642 A20 1.98823 0.00268 0.00000 -0.00403 -0.00426 1.98398 A21 1.92591 0.00200 0.00000 0.00478 0.00483 1.93074 A22 1.82041 -0.00753 0.00000 -0.00966 -0.00956 1.81085 A23 1.92703 -0.00238 0.00000 0.00438 0.00443 1.93146 A24 1.90795 0.00087 0.00000 0.00098 0.00096 1.90891 A25 1.88917 0.00433 0.00000 0.00312 0.00310 1.89227 A26 2.17943 0.01294 0.00000 -0.00373 -0.00373 2.17569 A27 1.88482 0.00074 0.00000 0.00157 0.00152 1.88634 A28 2.15759 -0.01495 0.00000 -0.01600 -0.01637 2.14123 A29 2.23406 0.01259 0.00000 0.00896 0.00834 2.24240 A30 1.87019 0.00415 0.00000 -0.00294 -0.00308 1.86711 A31 2.17644 -0.01528 0.00000 -0.01306 -0.01327 2.16317 A32 1.87945 0.00320 0.00000 -0.00210 -0.00207 1.87738 A33 2.21931 0.01303 0.00000 0.01120 0.01090 2.23021 A34 1.40304 0.01313 0.00000 0.00944 0.00949 1.41253 A35 1.69358 -0.00916 0.00000 -0.01227 -0.01229 1.68128 A36 1.58842 0.00730 0.00000 0.00466 0.00471 1.59314 A37 1.89421 -0.00511 0.00000 0.00177 0.00188 1.89610 A38 2.03356 0.00302 0.00000 -0.00246 -0.00252 2.03104 A39 2.35536 0.00197 0.00000 0.00069 0.00063 2.35599 A40 1.54318 0.00450 0.00000 0.00257 0.00256 1.54574 A41 1.71485 -0.01276 0.00000 -0.01358 -0.01358 1.70127 A42 1.46610 0.01696 0.00000 0.01031 0.01036 1.47645 A43 1.89580 -0.00282 0.00000 0.00157 0.00160 1.89741 A44 2.02666 0.00150 0.00000 -0.00429 -0.00430 2.02236 A45 2.36063 0.00119 0.00000 0.00272 0.00270 2.36333 D1 0.02461 0.00134 0.00000 0.00495 0.00497 0.02958 D2 3.06454 0.00315 0.00000 -0.01431 -0.01437 3.05017 D3 -3.03782 -0.00208 0.00000 0.02029 0.02036 -3.01746 D4 0.00211 -0.00027 0.00000 0.00103 0.00102 0.00313 D5 -3.08130 -0.00072 0.00000 0.01121 0.01122 -3.07007 D6 0.18049 -0.00671 0.00000 0.04485 0.04481 0.22531 D7 -0.01970 0.00271 0.00000 -0.00380 -0.00376 -0.02346 D8 -3.04109 -0.00327 0.00000 0.02983 0.02984 -3.01126 D9 3.10858 -0.00132 0.00000 -0.00508 -0.00513 3.10345 D10 -0.23311 0.00543 0.00000 -0.05485 -0.05479 -0.28790 D11 0.06963 -0.00311 0.00000 0.01369 0.01361 0.08324 D12 3.01112 0.00364 0.00000 -0.03607 -0.03605 2.97507 D13 2.28432 -0.01194 0.00000 0.04209 0.04207 2.32638 D14 -1.96658 -0.00765 0.00000 0.04469 0.04468 -1.92190 D15 0.22334 -0.00593 0.00000 0.05223 0.05217 0.27551 D16 -1.04687 -0.00554 0.00000 -0.00547 -0.00549 -1.05236 D17 0.98542 -0.00124 0.00000 -0.00287 -0.00288 0.98254 D18 -3.10785 0.00047 0.00000 0.00467 0.00461 -3.10324 D19 -0.17441 0.00534 0.00000 -0.04366 -0.04365 -0.21805 D20 2.00455 0.00580 0.00000 -0.03709 -0.03712 1.96743 D21 -2.25329 0.00772 0.00000 -0.03642 -0.03643 -2.28972 D22 3.08175 -0.00039 0.00000 -0.01136 -0.01131 3.07044 D23 -1.02248 0.00007 0.00000 -0.00478 -0.00479 -1.02727 D24 1.00287 0.00200 0.00000 -0.00411 -0.00410 0.99877 D25 -0.68325 -0.00590 0.00000 0.01134 0.01141 -0.67184 D26 -2.73625 -0.00570 0.00000 0.00888 0.00886 -2.72739 D27 1.43921 -0.00536 0.00000 0.00099 0.00091 1.44012 D28 -0.01976 0.00061 0.00000 -0.00339 -0.00342 -0.02318 D29 -2.19812 -0.00219 0.00000 -0.01018 -0.01016 -2.20828 D30 2.00865 -0.00660 0.00000 -0.01728 -0.01728 1.99137 D31 -2.03815 0.00634 0.00000 0.01126 0.01122 -2.02693 D32 2.06668 0.00355 0.00000 0.00447 0.00448 2.07116 D33 -0.00973 -0.00087 0.00000 -0.00263 -0.00265 -0.01238 D34 2.16362 0.00250 0.00000 0.00365 0.00358 2.16720 D35 -0.01474 -0.00030 0.00000 -0.00315 -0.00315 -0.01789 D36 -2.09115 -0.00471 0.00000 -0.01024 -0.01028 -2.10143 D37 -1.88113 -0.00080 0.00000 -0.00144 -0.00142 -1.88254 D38 -0.00157 -0.00373 0.00000 0.00277 0.00283 0.00126 D39 2.36465 -0.00169 0.00000 0.00252 0.00253 2.36718 D40 0.91105 -0.00163 0.00000 -0.01741 -0.01751 0.89354 D41 -1.22154 -0.00093 0.00000 -0.00761 -0.00756 -1.22909 D42 2.96189 -0.00115 0.00000 -0.01536 -0.01537 2.94652 D43 1.69759 0.00120 0.00000 0.00371 0.00366 1.70125 D44 -0.19764 0.00366 0.00000 0.00203 0.00194 -0.19570 D45 -2.55280 0.00071 0.00000 -0.00181 -0.00181 -2.55461 D46 1.66562 -0.01214 0.00000 -0.00609 -0.00605 1.65957 D47 0.02051 -0.00738 0.00000 0.00417 0.00421 0.02472 D48 -3.11132 0.00225 0.00000 0.00452 0.00460 -3.10672 D49 -1.72322 0.01800 0.00000 0.01170 0.01167 -1.71155 D50 -0.00970 0.00599 0.00000 -0.00174 -0.00177 -0.01147 D51 3.11952 -0.00306 0.00000 -0.00150 -0.00153 3.11799 D52 -0.06008 -0.00043 0.00000 -0.01151 -0.01135 -0.07143 D53 2.95414 0.00838 0.00000 -0.04190 -0.04131 2.91283 D54 -2.99658 -0.01090 0.00000 0.03424 0.03377 -2.96280 D55 0.01764 -0.00209 0.00000 0.00385 0.00382 0.02146 D56 1.90012 -0.01134 0.00000 0.04114 0.04134 1.94146 D57 -2.94876 -0.00080 0.00000 0.04732 0.04754 -2.90123 D58 0.18048 -0.01298 0.00000 0.04686 0.04702 0.22750 D59 -1.45840 -0.00461 0.00000 -0.01121 -0.01122 -1.46962 D60 -0.02409 0.00594 0.00000 -0.00503 -0.00502 -0.02912 D61 3.10515 -0.00625 0.00000 -0.00549 -0.00554 3.09961 D62 1.58466 -0.00225 0.00000 -0.00309 -0.00308 1.58158 D63 -0.00558 -0.00228 0.00000 -0.00145 -0.00141 -0.00699 D64 -3.13138 0.00928 0.00000 -0.00168 -0.00165 -3.13303 D65 -1.68835 0.00414 0.00000 -0.03677 -0.03688 -1.72522 D66 3.00460 0.00411 0.00000 -0.03513 -0.03521 2.96939 D67 -0.12121 0.01566 0.00000 -0.03536 -0.03545 -0.15665 Item Value Threshold Converged? Maximum Force 0.099628 0.000450 NO RMS Force 0.015402 0.000300 NO Maximum Displacement 0.075871 0.001800 NO RMS Displacement 0.022684 0.001200 NO Predicted change in Energy=-2.858343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317462 0.692278 0.174811 2 6 0 1.323281 -0.716520 0.186469 3 6 0 0.108560 -1.364065 0.070841 4 6 0 0.109247 1.346687 0.085503 5 1 0 2.263482 1.251419 0.146396 6 1 0 2.268423 -1.275622 0.170397 7 1 0 0.092188 -2.471395 0.040770 8 1 0 0.101971 2.449774 0.006882 9 6 0 -1.241013 -0.768381 0.272496 10 1 0 -1.842370 -1.137117 -0.635039 11 1 0 -1.711780 -1.168992 1.205129 12 6 0 -1.240896 0.751123 0.262865 13 1 0 -1.730728 1.152247 1.186691 14 1 0 -1.828095 1.127035 -0.652427 15 8 0 -2.111890 -0.159351 -2.336273 16 6 0 0.106645 -0.811549 -1.866162 17 1 0 1.034422 -1.382972 -1.876124 18 6 0 0.079716 0.589117 -1.916329 19 1 0 0.970384 1.215015 -1.904167 20 8 0 -1.895405 2.065242 -2.362532 21 8 0 -1.810441 -2.377195 -2.276759 22 6 0 -1.279016 -1.284875 -2.156897 23 6 0 -1.316007 1.000004 -2.206107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408858 0.000000 3 C 2.387635 1.381388 0.000000 4 C 1.376957 2.396017 2.710792 0.000000 5 H 1.099273 2.181369 3.389713 2.157200 0.000000 6 H 2.185629 1.098247 2.163965 3.397904 2.527160 7 H 3.395304 2.148582 1.107859 3.818383 4.311035 8 H 2.143458 3.398422 3.814381 1.105909 2.475409 9 C 2.947688 2.566261 1.488910 2.516284 4.046848 10 H 3.739930 3.297442 2.087079 3.239950 4.813914 11 H 3.701646 3.233264 2.153671 3.301264 4.773051 12 C 2.560550 2.955473 2.516332 1.486285 3.541826 13 H 3.244524 3.717487 3.310578 2.153122 4.128652 14 H 3.281443 3.746147 3.237180 2.084726 4.170683 15 O 4.334890 4.298263 3.489403 3.614775 5.224730 16 C 2.809473 2.387997 2.014264 2.909808 3.599746 17 H 2.931400 2.186753 2.155980 3.486398 3.541355 18 C 2.432185 2.770001 2.786503 2.140588 3.076088 19 H 2.171605 2.868123 3.360812 2.172022 2.424508 20 O 4.318061 4.959390 4.658039 3.244661 4.924771 21 O 5.021517 4.318049 3.196908 4.809655 5.969537 22 C 4.010946 3.547724 2.625729 3.725688 4.928209 23 C 3.563513 3.954329 3.578087 2.720848 4.290714 6 7 8 9 10 6 H 0.000000 7 H 2.486499 0.000000 8 H 4.312636 4.921296 0.000000 9 C 3.547374 2.175174 3.497239 0.000000 10 H 4.191245 2.445308 4.130171 1.149441 0.000000 11 H 4.113886 2.511232 4.221487 1.118890 1.845072 12 C 4.053587 3.494433 2.180421 1.519535 2.175650 13 H 4.787548 4.215085 2.536595 2.182747 2.927858 14 H 4.819883 4.137235 2.430942 2.189235 2.264265 15 O 5.168810 3.981688 4.147178 2.816916 1.980622 16 C 3.006031 2.528179 3.760923 2.528221 2.328158 17 H 2.392182 2.397280 4.370941 3.189341 3.142716 18 C 3.552762 3.632785 2.676057 2.894491 2.883748 19 H 3.491704 4.259534 2.435339 3.682662 3.880051 20 O 5.908855 5.505221 3.122738 3.924413 3.638976 21 O 4.882537 2.999969 5.672033 3.067772 2.057682 22 C 4.242724 2.849170 4.531739 2.483980 1.629494 23 C 4.865633 4.368305 3.001635 3.045699 2.704182 11 12 13 14 15 11 H 0.000000 12 C 2.190077 0.000000 13 H 2.321389 1.119951 0.000000 14 H 2.955636 1.150596 1.841867 0.000000 15 O 3.704186 2.888444 3.778472 2.137912 0.000000 16 C 3.587097 2.964889 4.068458 2.995744 2.359717 17 H 4.132981 3.782421 4.842957 3.998947 3.407090 18 C 4.005484 2.553262 3.636421 2.350861 2.353655 19 H 4.748181 3.130652 4.105284 3.066933 3.402354 20 O 4.818941 3.007989 3.668469 1.951722 2.235256 21 O 3.686873 4.069452 4.945584 3.862434 2.239027 22 C 3.391745 3.162592 4.162113 2.895208 1.411615 23 C 4.061738 2.482621 3.421440 1.640821 1.412260 16 17 18 19 20 16 C 0.000000 17 H 1.089676 0.000000 18 C 1.401823 2.191396 0.000000 19 H 2.203282 2.598928 1.088663 0.000000 20 O 3.539846 4.550896 2.505822 3.024191 0.000000 21 O 2.508995 3.040104 3.535761 4.558046 4.444076 22 C 1.492857 2.332478 2.327202 3.372406 3.412550 23 C 2.328353 3.363329 1.483523 2.316243 1.222662 21 22 23 21 O 0.000000 22 C 1.220632 0.000000 23 C 3.413932 2.285708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.334852 0.506030 -0.476705 2 6 0 2.190948 -0.895084 -0.444285 3 6 0 1.174468 -1.417824 0.331437 4 6 0 1.485553 1.274699 0.287396 5 1 0 3.050380 0.975085 -1.166928 6 1 0 2.790481 -1.537855 -1.102731 7 1 0 1.019234 -2.514689 0.343352 8 1 0 1.548087 2.376399 0.214044 9 6 0 0.419898 -0.712631 1.403900 10 1 0 -0.678502 -0.965736 1.178796 11 1 0 0.687427 -1.125468 2.408843 12 6 0 0.581703 0.797804 1.366593 13 1 0 0.918407 1.183937 2.362496 14 1 0 -0.429475 1.283778 1.111210 15 8 0 -1.942096 0.138094 0.126297 16 6 0 -0.109356 -0.746678 -1.068069 17 1 0 0.480691 -1.400456 -1.709794 18 6 0 -0.008090 0.650752 -1.113259 19 1 0 0.703591 1.188752 -1.737160 20 8 0 -1.559696 2.329979 -0.087657 21 8 0 -1.932070 -2.097533 0.003358 22 6 0 -1.349655 -1.069322 -0.302444 23 6 0 -1.156891 1.207576 -0.357583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558334 1.0108334 0.7358248 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.9023006448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.382224 Diff= 0.110D+02 RMSDP= 0.188D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 2.239148 Diff=-0.131D+02 RMSDP= 0.525D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 1.342311 Diff=-0.897D+00 RMSDP= 0.240D-02. It= 4 PL= 0.411D-02 DiagD=F ESCF= 1.205725 Diff=-0.137D+00 RMSDP= 0.310D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= 1.243729 Diff= 0.380D-01 RMSDP= 0.130D-03. It= 6 PL= 0.698D-03 DiagD=F ESCF= 1.243330 Diff=-0.398D-03 RMSDP= 0.133D-03. It= 7 PL= 0.113D-03 DiagD=F ESCF= 1.243070 Diff=-0.260D-03 RMSDP= 0.241D-04. It= 8 PL= 0.662D-04 DiagD=F ESCF= 1.243176 Diff= 0.105D-03 RMSDP= 0.177D-04. It= 9 PL= 0.424D-04 DiagD=F ESCF= 1.243171 Diff=-0.499D-05 RMSDP= 0.339D-04. It= 10 PL= 0.134D-04 DiagD=F ESCF= 1.243159 Diff=-0.119D-04 RMSDP= 0.545D-05. It= 11 PL= 0.151D-04 DiagD=F ESCF= 1.243164 Diff= 0.577D-05 RMSDP= 0.416D-05. 3-point extrapolation. It= 12 PL= 0.104D-04 DiagD=F ESCF= 1.243164 Diff=-0.272D-06 RMSDP= 0.106D-04. It= 13 PL= 0.407D-04 DiagD=F ESCF= 1.243164 Diff=-0.124D-06 RMSDP= 0.479D-05. It= 14 PL= 0.115D-04 DiagD=F ESCF= 1.243164 Diff= 0.249D-06 RMSDP= 0.366D-05. It= 15 PL= 0.900D-05 DiagD=F ESCF= 1.243164 Diff=-0.211D-06 RMSDP= 0.121D-04. It= 16 PL= 0.891D-06 DiagD=F ESCF= 1.243163 Diff=-0.129D-05 RMSDP= 0.925D-07. It= 17 PL= 0.539D-06 DiagD=F ESCF= 1.243164 Diff= 0.994D-06 RMSDP= 0.631D-07. Energy= 0.045686320244 NIter= 18. Dipole moment= 2.020449 -0.184810 -0.446807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009168573 -0.010537728 0.029531656 2 6 0.008155585 0.014544528 0.030988239 3 6 -0.003951331 -0.015971980 0.015823905 4 6 -0.003253980 0.011633466 0.012205167 5 1 0.000442214 -0.000091964 0.001058040 6 1 0.000542129 0.000058140 0.001358260 7 1 0.000792584 -0.000194606 -0.000010967 8 1 0.000149644 0.000177151 -0.000545580 9 6 0.001724975 0.006434052 0.018629512 10 1 -0.017586394 0.001510794 0.054617843 11 1 -0.000052010 0.000559300 0.000303210 12 6 0.002259294 -0.003160085 0.019420019 13 1 0.000257616 0.000114276 0.000157891 14 1 -0.015567723 -0.003330095 0.053172276 15 8 -0.004899917 0.002456833 -0.023995815 16 6 0.002202650 0.002075622 -0.027285211 17 1 -0.001133775 -0.010364943 -0.027207483 18 6 0.001287332 -0.000315750 -0.025426490 19 1 -0.001525362 0.007257650 -0.026423115 20 8 -0.002031719 0.011338182 -0.018846552 21 8 -0.001238690 -0.010198706 -0.012121575 22 6 0.012773577 -0.005915390 -0.037177581 23 6 0.011484727 0.001921253 -0.038225648 ------------------------------------------------------------------- Cartesian Forces: Max 0.054617843 RMS 0.016067335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077288343 RMS 0.011779671 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 4 5 6 Eigenvalues --- -0.00069 0.00866 0.01398 0.01550 0.01770 Eigenvalues --- 0.01997 0.02061 0.02346 0.02536 0.02859 Eigenvalues --- 0.03076 0.03450 0.03764 0.04105 0.04389 Eigenvalues --- 0.04757 0.05424 0.05901 0.06020 0.06457 Eigenvalues --- 0.06511 0.08030 0.09527 0.10591 0.10958 Eigenvalues --- 0.11245 0.11598 0.11604 0.12910 0.13319 Eigenvalues --- 0.14875 0.15048 0.17397 0.18599 0.19180 Eigenvalues --- 0.21366 0.23101 0.24091 0.26411 0.27812 Eigenvalues --- 0.28130 0.30619 0.32720 0.34297 0.35251 Eigenvalues --- 0.35938 0.36409 0.36846 0.37381 0.39871 Eigenvalues --- 0.40613 0.41508 0.43112 0.44906 0.45371 Eigenvalues --- 0.52443 0.54152 0.57554 0.71928 0.73706 Eigenvalues --- 0.85369 1.21869 1.230421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.08766 -0.06207 0.00159 0.00600 -0.06987 R6 R7 R8 R9 R10 1 0.00392 0.00447 -0.01371 -0.01300 -0.00757 R11 R12 R13 R14 R15 1 -0.00898 -0.02639 0.01061 0.00375 -0.10186 R16 R17 R18 R19 R20 1 0.00860 -0.03037 -0.10249 0.00545 0.00320 R21 R22 R23 R24 R25 1 -0.00212 -0.10415 -0.00041 -0.00172 0.01977 R26 R27 A1 A2 A3 1 -0.00674 -0.00336 0.04238 -0.04694 0.01194 A4 A5 A6 A7 A8 1 0.06583 -0.05665 0.00281 0.05406 -0.05892 A9 A10 A11 A12 A13 1 0.05307 0.04510 -0.05889 0.03252 0.06524 A14 A15 A16 A17 A18 1 -0.05309 0.05912 -0.01588 -0.00345 -0.04584 A19 A20 A21 A22 A23 1 0.03757 0.04931 -0.04322 0.05561 -0.03742 A24 A25 A26 A27 A28 1 -0.00451 -0.01627 0.03507 -0.00523 0.11468 A29 A30 A31 A32 A33 1 -0.08399 0.03020 0.08792 0.00636 -0.07394 A34 A35 A36 A37 A38 1 0.00162 0.03894 -0.01836 -0.01792 0.01135 A39 A40 A41 A42 A43 1 0.00630 -0.00929 0.01986 0.01400 -0.01189 A44 A45 D1 D2 D3 1 0.02019 -0.00869 -0.02417 0.08724 -0.11323 D4 D5 D6 D7 D8 1 -0.00181 -0.05755 -0.21922 0.02861 -0.13306 D9 D10 D11 D12 D13 1 0.02407 0.28215 -0.08336 0.17471 -0.20948 D14 D15 D16 D17 D18 1 -0.21715 -0.27552 0.03684 0.02917 -0.02919 D19 D20 D21 D22 D23 1 0.20867 0.16197 0.15328 0.05277 0.00607 D24 D25 D26 D27 D28 1 -0.00261 -0.12278 -0.08800 -0.02084 0.02668 D29 D30 D31 D32 D33 1 0.07647 0.12243 -0.08492 -0.03514 0.01083 D34 D35 D36 D37 D38 1 -0.03538 0.01440 0.06037 0.00255 -0.02066 D39 D40 D41 D42 D43 1 -0.01193 0.08342 -0.00352 0.05457 0.00525 D44 D45 D46 D47 D48 1 0.01810 0.02564 -0.00089 -0.04535 -0.02297 D49 D50 D51 D52 D53 1 0.00699 0.02460 -0.00238 0.06222 0.18131 D54 D55 D56 D57 D58 1 -0.15154 -0.03244 -0.23434 -0.22115 -0.24952 D59 D60 D61 D62 D63 1 0.03543 0.04861 0.02025 0.00147 0.00622 D64 D65 D66 D67 1 0.04051 0.14606 0.15081 0.18510 RFO step: Lambda0=1.731873103D-03 Lambda=-6.83825299D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.01996172 RMS(Int)= 0.00031440 Iteration 2 RMS(Cart)= 0.00029320 RMS(Int)= 0.00018474 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66236 0.00685 0.00000 -0.01561 -0.01558 2.64677 R2 2.60207 0.00504 0.00000 0.01261 0.01264 2.61471 R3 2.07732 0.00031 0.00000 -0.00010 -0.00010 2.07722 R4 4.10374 0.04400 0.00000 0.07352 0.07350 4.17724 R5 2.61044 0.00505 0.00000 0.01470 0.01472 2.62516 R6 2.07539 0.00042 0.00000 -0.00033 -0.00033 2.07505 R7 4.13236 0.04459 0.00000 0.07728 0.07726 4.20962 R8 2.09355 0.00018 0.00000 0.00128 0.00128 2.09483 R9 2.81363 0.00220 0.00000 0.00329 0.00327 2.81690 R10 2.08987 0.00021 0.00000 0.00068 0.00068 2.09055 R11 2.80867 0.00149 0.00000 0.00175 0.00174 2.81041 R12 2.17213 0.01831 0.00000 -0.00099 -0.00097 2.17116 R13 2.11440 0.00007 0.00000 -0.00187 -0.00187 2.11253 R14 2.87150 0.00178 0.00000 -0.00021 -0.00020 2.87130 R15 3.07930 0.07729 0.00000 0.11152 0.11152 3.19082 R16 2.11640 0.00006 0.00000 -0.00150 -0.00150 2.11491 R17 2.17431 0.01896 0.00000 -0.00073 -0.00069 2.17362 R18 3.10070 0.07593 0.00000 0.10973 0.10976 3.21046 R19 2.66757 0.01143 0.00000 -0.00218 -0.00224 2.66532 R20 2.66878 0.00833 0.00000 0.00020 0.00008 2.66887 R21 2.05919 0.00222 0.00000 -0.00003 -0.00003 2.05916 R22 2.64906 -0.00116 0.00000 0.02039 0.02046 2.66952 R23 2.82109 0.00552 0.00000 -0.00160 -0.00155 2.81954 R24 2.05727 0.00276 0.00000 -0.00032 -0.00032 2.05696 R25 2.80345 0.00500 0.00000 -0.00487 -0.00490 2.79856 R26 2.31050 0.01325 0.00000 0.00025 0.00025 2.31074 R27 2.30666 0.01086 0.00000 0.00026 0.00026 2.30692 A1 2.07077 0.00196 0.00000 -0.00544 -0.00580 2.06497 A2 2.10051 -0.00118 0.00000 0.00765 0.00775 2.10826 A3 2.10797 -0.00056 0.00000 -0.00373 -0.00363 2.10434 A4 2.05378 0.00156 0.00000 -0.00752 -0.00793 2.04585 A5 2.10889 -0.00100 0.00000 0.00841 0.00849 2.11737 A6 2.11402 -0.00038 0.00000 -0.00339 -0.00330 2.11071 A7 2.07580 0.00231 0.00000 -0.00754 -0.00783 2.06796 A8 2.21202 -0.00454 0.00000 -0.00050 -0.00136 2.21066 A9 1.97161 0.00309 0.00000 -0.00377 -0.00410 1.96751 A10 2.07651 0.00206 0.00000 -0.00572 -0.00576 2.07075 A11 2.21292 -0.00384 0.00000 0.00232 0.00175 2.21467 A12 1.98470 0.00224 0.00000 -0.00146 -0.00151 1.98320 A13 1.81206 -0.00273 0.00000 -0.01048 -0.01036 1.80171 A14 1.92945 -0.00100 0.00000 0.00654 0.00666 1.93611 A15 1.98138 0.00389 0.00000 -0.00696 -0.00733 1.97405 A16 1.89983 0.00413 0.00000 0.00378 0.00374 1.90358 A17 1.89212 -0.00335 0.00000 -0.00107 -0.00111 1.89101 A18 1.94266 -0.00099 0.00000 0.00722 0.00731 1.94997 A19 2.19642 0.00586 0.00000 -0.01469 -0.01460 2.18183 A20 1.98398 0.00252 0.00000 -0.00635 -0.00669 1.97729 A21 1.93074 0.00096 0.00000 0.00612 0.00622 1.93696 A22 1.81085 -0.00508 0.00000 -0.01007 -0.00992 1.80093 A23 1.93146 -0.00193 0.00000 0.00620 0.00628 1.93774 A24 1.90891 0.00055 0.00000 0.00089 0.00086 1.90977 A25 1.89227 0.00294 0.00000 0.00252 0.00248 1.89475 A26 2.17569 0.00879 0.00000 -0.00971 -0.00964 2.16606 A27 1.88634 0.00047 0.00000 0.00154 0.00146 1.88779 A28 2.14123 -0.00915 0.00000 -0.01857 -0.01908 2.12214 A29 2.24240 0.00749 0.00000 0.00848 0.00755 2.24995 A30 1.86711 0.00326 0.00000 -0.00468 -0.00488 1.86223 A31 2.16317 -0.00965 0.00000 -0.01422 -0.01449 2.14869 A32 1.87738 0.00226 0.00000 -0.00196 -0.00190 1.87548 A33 2.23021 0.00820 0.00000 0.01066 0.01029 2.24051 A34 1.41253 0.00974 0.00000 0.00540 0.00544 1.41797 A35 1.68128 -0.00685 0.00000 -0.01232 -0.01231 1.66897 A36 1.59314 0.00540 0.00000 0.00472 0.00477 1.59791 A37 1.89610 -0.00373 0.00000 0.00283 0.00298 1.89908 A38 2.03104 0.00211 0.00000 -0.00259 -0.00265 2.02838 A39 2.35599 0.00153 0.00000 -0.00020 -0.00030 2.35569 A40 1.54574 0.00342 0.00000 0.00264 0.00260 1.54834 A41 1.70127 -0.00963 0.00000 -0.01144 -0.01142 1.68986 A42 1.47645 0.01264 0.00000 0.00479 0.00484 1.48129 A43 1.89741 -0.00210 0.00000 0.00200 0.00204 1.89945 A44 2.02236 0.00109 0.00000 -0.00471 -0.00471 2.01765 A45 2.36333 0.00091 0.00000 0.00277 0.00272 2.36605 D1 0.02958 0.00094 0.00000 0.00607 0.00606 0.03564 D2 3.05017 0.00260 0.00000 -0.01732 -0.01741 3.03276 D3 -3.01746 -0.00179 0.00000 0.02448 0.02455 -2.99291 D4 0.00313 -0.00012 0.00000 0.00110 0.00108 0.00421 D5 -3.07007 -0.00063 0.00000 0.01311 0.01311 -3.05696 D6 0.22531 -0.00473 0.00000 0.05437 0.05431 0.27961 D7 -0.02346 0.00207 0.00000 -0.00475 -0.00469 -0.02815 D8 -3.01126 -0.00203 0.00000 0.03651 0.03650 -2.97476 D9 3.10345 -0.00084 0.00000 -0.00577 -0.00580 3.09765 D10 -0.28790 0.00409 0.00000 -0.06749 -0.06740 -0.35530 D11 0.08324 -0.00247 0.00000 0.01682 0.01671 0.09995 D12 2.97507 0.00246 0.00000 -0.04490 -0.04489 2.93019 D13 2.32638 -0.00822 0.00000 0.05348 0.05346 2.37985 D14 -1.92190 -0.00536 0.00000 0.05523 0.05524 -1.86666 D15 0.27551 -0.00447 0.00000 0.06477 0.06469 0.34021 D16 -1.05236 -0.00356 0.00000 -0.00562 -0.00563 -1.05800 D17 0.98254 -0.00069 0.00000 -0.00387 -0.00386 0.97868 D18 -3.10324 0.00020 0.00000 0.00567 0.00560 -3.09764 D19 -0.21805 0.00373 0.00000 -0.05251 -0.05247 -0.27052 D20 1.96743 0.00386 0.00000 -0.04421 -0.04425 1.92318 D21 -2.28972 0.00498 0.00000 -0.04391 -0.04391 -2.33363 D22 3.07044 -0.00020 0.00000 -0.01275 -0.01269 3.05775 D23 -1.02727 -0.00007 0.00000 -0.00445 -0.00447 -1.03174 D24 0.99877 0.00104 0.00000 -0.00415 -0.00414 0.99464 D25 -0.67184 -0.00508 0.00000 0.01973 0.01986 -0.65198 D26 -2.72739 -0.00441 0.00000 0.01588 0.01585 -2.71155 D27 1.44012 -0.00366 0.00000 0.00551 0.00538 1.44550 D28 -0.02318 0.00051 0.00000 -0.00502 -0.00502 -0.02820 D29 -2.20828 -0.00116 0.00000 -0.01327 -0.01321 -2.22148 D30 1.99137 -0.00395 0.00000 -0.02076 -0.02073 1.97064 D31 -2.02693 0.00378 0.00000 0.01251 0.01245 -2.01448 D32 2.07116 0.00210 0.00000 0.00425 0.00427 2.07543 D33 -0.01238 -0.00068 0.00000 -0.00324 -0.00325 -0.01563 D34 2.16720 0.00142 0.00000 0.00416 0.00408 2.17128 D35 -0.01789 -0.00025 0.00000 -0.00410 -0.00411 -0.02200 D36 -2.10143 -0.00303 0.00000 -0.01159 -0.01162 -2.11306 D37 -1.88254 -0.00078 0.00000 -0.00289 -0.00288 -1.88542 D38 0.00126 -0.00304 0.00000 0.00196 0.00208 0.00333 D39 2.36718 -0.00149 0.00000 0.00082 0.00086 2.36804 D40 0.89354 -0.00090 0.00000 -0.01977 -0.01991 0.87363 D41 -1.22909 -0.00127 0.00000 -0.00709 -0.00699 -1.23608 D42 2.94652 -0.00104 0.00000 -0.01669 -0.01668 2.92984 D43 1.70125 0.00120 0.00000 0.00332 0.00325 1.70450 D44 -0.19570 0.00305 0.00000 0.00116 0.00107 -0.19463 D45 -2.55461 0.00096 0.00000 -0.00209 -0.00213 -2.55675 D46 1.65957 -0.00898 0.00000 -0.00400 -0.00395 1.65561 D47 0.02472 -0.00540 0.00000 0.00774 0.00777 0.03249 D48 -3.10672 0.00165 0.00000 0.00455 0.00465 -3.10207 D49 -1.71155 0.01338 0.00000 0.00705 0.00701 -1.70453 D50 -0.01147 0.00433 0.00000 -0.00410 -0.00413 -0.01560 D51 3.11799 -0.00229 0.00000 0.00002 -0.00001 3.11798 D52 -0.07143 -0.00018 0.00000 -0.01489 -0.01466 -0.08609 D53 2.91283 0.00590 0.00000 -0.04827 -0.04752 2.86531 D54 -2.96280 -0.00767 0.00000 0.03905 0.03849 -2.92431 D55 0.02146 -0.00158 0.00000 0.00568 0.00563 0.02709 D56 1.94146 -0.00827 0.00000 0.05317 0.05344 1.99490 D57 -2.90123 -0.00045 0.00000 0.05506 0.05533 -2.84589 D58 0.22750 -0.00939 0.00000 0.05909 0.05927 0.28678 D59 -1.46962 -0.00345 0.00000 -0.01027 -0.01025 -1.47986 D60 -0.02912 0.00437 0.00000 -0.00838 -0.00835 -0.03747 D61 3.09961 -0.00457 0.00000 -0.00436 -0.00441 3.09520 D62 1.58158 -0.00152 0.00000 -0.00202 -0.00204 1.57955 D63 -0.00699 -0.00159 0.00000 -0.00121 -0.00116 -0.00815 D64 -3.13303 0.00691 0.00000 -0.00641 -0.00639 -3.13942 D65 -1.72522 0.00273 0.00000 -0.04007 -0.04020 -1.76542 D66 2.96939 0.00266 0.00000 -0.03926 -0.03932 2.93007 D67 -0.15665 0.01116 0.00000 -0.04446 -0.04455 -0.20120 Item Value Threshold Converged? Maximum Force 0.077288 0.000450 NO RMS Force 0.011780 0.000300 NO Maximum Displacement 0.066427 0.001800 NO RMS Displacement 0.019979 0.001200 NO Predicted change in Energy=-1.755436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319359 0.687731 0.190539 2 6 0 1.324697 -0.712816 0.203003 3 6 0 0.101442 -1.354218 0.054490 4 6 0 0.103636 1.338377 0.075843 5 1 0 2.261187 1.253856 0.163293 6 1 0 2.264784 -1.280115 0.189933 7 1 0 0.086258 -2.462076 0.018768 8 1 0 0.098756 2.440781 -0.016430 9 6 0 -1.246771 -0.767306 0.299178 10 1 0 -1.860587 -1.134659 -0.599888 11 1 0 -1.695251 -1.174869 1.238571 12 6 0 -1.246362 0.752090 0.289275 13 1 0 -1.717900 1.159799 1.218761 14 1 0 -1.842653 1.128810 -0.619324 15 8 0 -2.104850 -0.161285 -2.362888 16 6 0 0.107228 -0.817294 -1.864041 17 1 0 1.044079 -1.372169 -1.906231 18 6 0 0.079784 0.593925 -1.921344 19 1 0 0.979681 1.206222 -1.931274 20 8 0 -1.895596 2.060826 -2.390953 21 8 0 -1.807026 -2.376880 -2.304913 22 6 0 -1.274472 -1.285969 -2.176161 23 6 0 -1.311281 0.999143 -2.227773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400613 0.000000 3 C 2.381467 1.389175 0.000000 4 C 1.383647 2.390513 2.692680 0.000000 5 H 1.099218 2.178621 3.387977 2.160977 0.000000 6 H 2.183173 1.098072 2.168844 3.397069 2.534114 7 H 3.386934 2.151182 1.108538 3.800920 4.308056 8 H 2.146135 3.390614 3.795662 1.106270 2.473298 9 C 2.951941 2.573843 1.490642 2.511449 4.050843 10 H 3.749391 3.311891 2.079897 3.229657 4.824569 11 H 3.695338 3.225830 2.159240 3.302171 4.765326 12 C 2.568427 2.960362 2.511619 1.487205 3.545496 13 H 3.241147 3.714277 3.314485 2.157810 4.117766 14 H 3.293744 3.754986 3.224742 2.077310 4.179669 15 O 4.355000 4.318539 3.483465 3.615772 5.238940 16 C 2.820578 2.401213 1.992256 2.900014 3.610995 17 H 2.952188 2.227636 2.175618 3.487135 3.558130 18 C 2.450591 2.787514 2.774824 2.131556 3.088647 19 H 2.210499 2.890828 3.357144 2.193956 2.455960 20 O 4.345737 4.979156 4.650901 3.256370 4.945121 21 O 5.039187 4.343552 3.202323 4.808509 5.985369 22 C 4.027992 3.569959 2.621756 3.722619 4.942129 23 C 3.586848 3.973394 3.569708 2.724649 4.306345 6 7 8 9 10 6 H 0.000000 7 H 2.484412 0.000000 8 H 4.310375 4.902999 0.000000 9 C 3.550482 2.174359 3.493118 0.000000 10 H 4.202815 2.436180 4.118642 1.148928 0.000000 11 H 4.097877 2.513681 4.226868 1.117901 1.846315 12 C 4.058063 3.489973 2.180476 1.519429 2.174328 13 H 4.782619 4.220539 2.543000 2.186626 2.931276 14 H 4.829996 4.125812 2.419466 2.189516 2.263624 15 O 5.182893 3.970753 4.139142 2.861845 2.028618 16 C 3.014641 2.500143 3.745503 2.552514 2.360317 17 H 2.427446 2.410588 4.359309 3.236924 3.193748 18 C 3.569837 3.619836 2.653287 2.922911 2.915353 19 H 3.511821 4.249385 2.442702 3.718443 3.914005 20 O 5.927193 5.494646 3.124126 3.956780 3.663368 21 O 4.899672 2.998546 5.663834 3.112218 2.110235 22 C 4.257319 2.837697 4.520936 2.529245 1.688509 23 C 4.881451 4.356615 2.992751 3.083826 2.739499 11 12 13 14 15 11 H 0.000000 12 C 2.194501 0.000000 13 H 2.334863 1.119160 0.000000 14 H 2.963181 1.150232 1.842575 0.000000 15 O 3.763726 2.933467 3.837083 2.184745 0.000000 16 C 3.605966 2.988636 4.091902 3.023025 2.360611 17 H 4.175240 3.818226 4.879034 4.030416 3.404487 18 C 4.032919 2.582734 3.662259 2.382671 2.353280 19 H 4.782549 3.176845 4.147508 3.113323 3.401573 20 O 4.866549 3.052526 3.724709 2.002530 2.232119 21 O 3.743474 4.103000 4.993227 3.890031 2.236273 22 C 3.442352 3.198883 4.207601 2.928776 1.410429 23 C 4.109659 2.529976 3.474154 1.698905 1.412304 16 17 18 19 20 16 C 0.000000 17 H 1.089659 0.000000 18 C 1.412648 2.189890 0.000000 19 H 2.204611 2.579317 1.088495 0.000000 20 O 3.545774 4.545559 2.504887 3.034612 0.000000 21 O 2.508195 3.049130 3.540177 4.554554 4.439423 22 C 1.492035 2.335802 2.330867 3.369301 3.410714 23 C 2.333219 3.357713 1.480933 2.319332 1.222793 21 22 23 21 O 0.000000 22 C 1.220769 0.000000 23 C 3.413099 2.285991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.342177 0.507438 -0.494886 2 6 0 2.203906 -0.885902 -0.460262 3 6 0 1.171274 -1.402943 0.311844 4 6 0 1.477744 1.271889 0.268559 5 1 0 3.045380 0.986042 -1.191109 6 1 0 2.793828 -1.534589 -1.121290 7 1 0 1.016193 -2.500544 0.320669 8 1 0 1.528075 2.373729 0.183414 9 6 0 0.459839 -0.711767 1.424565 10 1 0 -0.643468 -0.965988 1.229315 11 1 0 0.762067 -1.133510 2.414764 12 6 0 0.616745 0.799025 1.385188 13 1 0 0.983587 1.190339 2.367440 14 1 0 -0.400851 1.283373 1.155105 15 8 0 -1.950861 0.131634 0.133303 16 6 0 -0.116956 -0.752390 -1.061593 17 1 0 0.451541 -1.386652 -1.741211 18 6 0 -0.024612 0.656314 -1.112573 19 1 0 0.666299 1.183570 -1.767908 20 8 0 -1.584409 2.322991 -0.081224 21 8 0 -1.939454 -2.101254 0.010840 22 6 0 -1.357394 -1.073307 -0.297071 23 6 0 -1.173534 1.204520 -0.355861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532454 0.9980571 0.7319040 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.5965214160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.857353 Diff= 0.105D+02 RMSDP= 0.188D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 1.751683 Diff=-0.131D+02 RMSDP= 0.526D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 0.854351 Diff=-0.897D+00 RMSDP= 0.244D-02. It= 4 PL= 0.416D-02 DiagD=F ESCF= 0.715545 Diff=-0.139D+00 RMSDP= 0.381D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= 0.753125 Diff= 0.376D-01 RMSDP= 0.214D-03. It= 6 PL= 0.692D-03 DiagD=F ESCF= 0.752273 Diff=-0.852D-03 RMSDP= 0.282D-03. It= 7 PL= 0.244D-03 DiagD=F ESCF= 0.751298 Diff=-0.976D-03 RMSDP= 0.769D-04. It= 8 PL= 0.161D-03 DiagD=F ESCF= 0.751583 Diff= 0.286D-03 RMSDP= 0.587D-04. 3-point extrapolation. It= 9 PL= 0.128D-03 DiagD=F ESCF= 0.751529 Diff=-0.546D-04 RMSDP= 0.168D-03. It= 10 PL= 0.529D-03 DiagD=F ESCF= 0.751509 Diff=-0.196D-04 RMSDP= 0.661D-04. It= 11 PL= 0.134D-03 DiagD=F ESCF= 0.751549 Diff= 0.405D-04 RMSDP= 0.508D-04. It= 12 PL= 0.107D-03 DiagD=F ESCF= 0.751509 Diff=-0.407D-04 RMSDP= 0.180D-03. It= 13 PL= 0.185D-04 DiagD=F ESCF= 0.751224 Diff=-0.284D-03 RMSDP= 0.279D-05. It= 14 PL= 0.709D-05 DiagD=F ESCF= 0.751450 Diff= 0.226D-03 RMSDP= 0.220D-05. It= 15 PL= 0.378D-05 DiagD=F ESCF= 0.751450 Diff=-0.770D-07 RMSDP= 0.228D-05. It= 16 PL= 0.294D-05 DiagD=F ESCF= 0.751450 Diff=-0.673D-07 RMSDP= 0.992D-06. It= 17 PL= 0.250D-05 DiagD=F ESCF= 0.751450 Diff=-0.397D-09 RMSDP= 0.756D-06. 3-point extrapolation. It= 18 PL= 0.184D-05 DiagD=F ESCF= 0.751450 Diff=-0.906D-08 RMSDP= 0.223D-05. It= 19 PL= 0.795D-05 DiagD=F ESCF= 0.751450 Diff=-0.304D-08 RMSDP= 0.845D-06. It= 20 PL= 0.201D-05 DiagD=F ESCF= 0.751450 Diff= 0.635D-08 RMSDP= 0.649D-06. It= 21 PL= 0.159D-05 DiagD=F ESCF= 0.751450 Diff=-0.663D-08 RMSDP= 0.224D-05. It= 22 PL= 0.273D-06 DiagD=F ESCF= 0.751450 Diff=-0.443D-07 RMSDP= 0.379D-07. Energy= 0.027615815804 NIter= 23. Dipole moment= 2.058722 -0.174771 -0.459064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009549696 -0.011677016 0.026916315 2 6 0.008353218 0.015771422 0.027627540 3 6 -0.005586111 -0.015848796 0.005840136 4 6 -0.005015949 0.011034321 0.004063676 5 1 0.000377011 -0.000063394 0.001408505 6 1 0.000464250 0.000030032 0.001677647 7 1 0.000865321 -0.000158250 -0.000005757 8 1 0.000193141 0.000072673 -0.000612330 9 6 0.002314586 0.005747150 0.011405991 10 1 -0.016137261 0.001706192 0.046772191 11 1 0.000149403 0.000809944 0.000485121 12 6 0.002857143 -0.002496430 0.013016515 13 1 0.000441360 -0.000081448 0.000318683 14 1 -0.014348395 -0.003195574 0.045670506 15 8 -0.003162954 0.001561244 -0.018455825 16 6 0.001050951 0.000688103 -0.013407467 17 1 -0.001409970 -0.010498472 -0.025756544 18 6 0.000915799 0.001938635 -0.012581659 19 1 -0.001867481 0.007248358 -0.025271235 20 8 -0.001014513 0.008395524 -0.014099773 21 8 -0.000752198 -0.007664112 -0.008921677 22 6 0.011506808 -0.005595363 -0.032634122 23 6 0.010256145 0.002275256 -0.033456435 ------------------------------------------------------------------- Cartesian Forces: Max 0.046772191 RMS 0.013546301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060197026 RMS 0.009027753 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 Eigenvalues --- -0.02485 0.00862 0.01397 0.01552 0.01768 Eigenvalues --- 0.01999 0.02060 0.02343 0.02527 0.02874 Eigenvalues --- 0.03062 0.03444 0.03746 0.04096 0.04389 Eigenvalues --- 0.04741 0.05439 0.05894 0.06004 0.06450 Eigenvalues --- 0.06533 0.08037 0.09411 0.10502 0.10860 Eigenvalues --- 0.11119 0.11537 0.11564 0.12906 0.13303 Eigenvalues --- 0.14776 0.14975 0.17269 0.18570 0.19111 Eigenvalues --- 0.21303 0.23035 0.24123 0.26375 0.27782 Eigenvalues --- 0.28352 0.30623 0.32712 0.34295 0.35246 Eigenvalues --- 0.35930 0.36416 0.36830 0.37356 0.39889 Eigenvalues --- 0.40737 0.41488 0.42959 0.44836 0.45284 Eigenvalues --- 0.52354 0.54228 0.57498 0.71675 0.73526 Eigenvalues --- 0.85263 1.21860 1.230351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10317 -0.07753 0.00101 -0.01875 -0.08887 R6 R7 R8 R9 R10 1 0.00241 -0.00220 -0.01017 -0.01922 -0.00500 R11 R12 R13 R14 R15 1 -0.00974 -0.01385 0.00687 0.00613 -0.12184 R16 R17 R18 R19 R20 1 0.00577 -0.01821 -0.12408 0.00726 0.00452 R21 R22 R23 R24 R25 1 -0.00344 -0.11864 -0.00422 0.00241 0.01455 R26 R27 A1 A2 A3 1 -0.00574 -0.00336 0.03738 -0.04477 0.01497 A4 A5 A6 A7 A8 1 0.05192 -0.05050 0.01016 0.04910 -0.02428 A9 A10 A11 A12 A13 1 0.03690 0.04008 -0.03554 0.02218 0.05111 A14 A15 A16 A17 A18 1 -0.04671 0.04845 0.00082 -0.01161 -0.03564 A19 A20 A21 A22 A23 1 0.06451 0.04363 -0.03648 0.04285 -0.03437 A24 A25 A26 A27 A28 1 -0.00537 -0.00608 0.05888 -0.00473 0.09046 A29 A30 A31 A32 A33 1 -0.04591 0.03171 0.06779 0.01258 -0.05055 A34 A35 A36 A37 A38 1 -0.00073 0.03939 -0.02701 -0.02075 0.00873 A39 A40 A41 A42 A43 1 0.01192 -0.00813 0.02168 -0.00011 -0.01683 A44 A45 D1 D2 D3 1 0.01440 0.00229 -0.01749 0.07358 -0.09456 D4 D5 D6 D7 D8 1 -0.00349 -0.04554 -0.22579 0.02732 -0.15293 D9 D10 D11 D12 D13 1 0.00986 0.27035 -0.07550 0.18499 -0.22335 D14 D15 D16 D17 D18 1 -0.21574 -0.26332 0.02713 0.03473 -0.01284 D19 D20 D21 D22 D23 1 0.21511 0.17375 0.17354 0.04042 -0.00093 D24 D25 D26 D27 D28 1 -0.00114 -0.10111 -0.07417 -0.02412 0.02034 D29 D30 D31 D32 D33 1 0.06282 0.09536 -0.06151 -0.01904 0.01351 D34 D35 D36 D37 D38 1 -0.03301 0.00946 0.04200 -0.00476 -0.03093 D39 D40 D41 D42 D43 1 -0.01791 0.07927 0.00741 0.05643 -0.00214 D44 D45 D46 D47 D48 1 0.01541 0.01326 -0.00352 -0.04807 -0.03591 D49 D50 D51 D52 D53 1 0.00833 0.02817 0.01348 0.04343 0.18742 D54 D55 D56 D57 D58 1 -0.17425 -0.03026 -0.23510 -0.22399 -0.23948 D59 D60 D61 D62 D63 1 0.03762 0.04874 0.03324 -0.00062 0.00270 D64 D65 D66 D67 1 0.02158 0.17099 0.17431 0.19319 RFO step: Lambda0=1.886181610D-03 Lambda=-4.76732686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02719371 RMS(Int)= 0.00053922 Iteration 2 RMS(Cart)= 0.00051877 RMS(Int)= 0.00022362 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 0.00301 0.00000 0.01953 0.01948 2.66625 R2 2.61471 0.00670 0.00000 -0.01163 -0.01168 2.60303 R3 2.07722 0.00026 0.00000 0.00076 0.00076 2.07798 R4 4.17724 0.03428 0.00000 0.11597 0.11588 4.29312 R5 2.62516 0.00758 0.00000 -0.01205 -0.01199 2.61317 R6 2.07505 0.00036 0.00000 0.00175 0.00175 2.07681 R7 4.20962 0.03484 0.00000 0.12123 0.12114 4.33076 R8 2.09483 0.00015 0.00000 -0.00573 -0.00573 2.08910 R9 2.81690 0.00268 0.00000 -0.00098 -0.00093 2.81598 R10 2.09055 0.00012 0.00000 -0.00334 -0.00334 2.08721 R11 2.81041 0.00142 0.00000 -0.00213 -0.00216 2.80825 R12 2.17116 0.01147 0.00000 -0.01950 -0.01939 2.15177 R13 2.11253 0.00005 0.00000 0.00358 0.00358 2.11610 R14 2.87130 0.00169 0.00000 0.00076 0.00093 2.87223 R15 3.19082 0.06020 0.00000 0.10755 0.10759 3.29841 R16 2.11491 0.00005 0.00000 0.00302 0.00302 2.11793 R17 2.17362 0.01215 0.00000 -0.02135 -0.02122 2.15240 R18 3.21046 0.05971 0.00000 0.10491 0.10502 3.31549 R19 2.66532 0.00819 0.00000 -0.00083 -0.00095 2.66438 R20 2.66887 0.00628 0.00000 0.00213 0.00197 2.67084 R21 2.05916 0.00238 0.00000 -0.00213 -0.00213 2.05703 R22 2.66952 0.00306 0.00000 -0.02165 -0.02160 2.64792 R23 2.81954 0.00365 0.00000 -0.00146 -0.00146 2.81807 R24 2.05696 0.00230 0.00000 -0.00285 -0.00285 2.05411 R25 2.79856 0.00346 0.00000 0.00458 0.00456 2.80312 R26 2.31074 0.00966 0.00000 -0.00355 -0.00355 2.30719 R27 2.30692 0.00812 0.00000 -0.00154 -0.00154 2.30538 A1 2.06497 0.00186 0.00000 0.01549 0.01539 2.08036 A2 2.10826 -0.00117 0.00000 -0.01403 -0.01406 2.09420 A3 2.10434 -0.00049 0.00000 0.00050 0.00044 2.10479 A4 2.04585 0.00224 0.00000 0.02600 0.02599 2.07184 A5 2.11737 -0.00136 0.00000 -0.01839 -0.01854 2.09883 A6 2.11071 -0.00070 0.00000 -0.00436 -0.00447 2.10624 A7 2.06796 0.00234 0.00000 0.01872 0.01857 2.08653 A8 2.21066 -0.00548 0.00000 -0.03483 -0.03504 2.17562 A9 1.96751 0.00348 0.00000 0.02504 0.02494 1.99246 A10 2.07075 0.00199 0.00000 0.01624 0.01618 2.08693 A11 2.21467 -0.00414 0.00000 -0.02997 -0.02994 2.18474 A12 1.98320 0.00234 0.00000 0.01639 0.01635 1.99955 A13 1.80171 -0.00160 0.00000 0.02178 0.02177 1.82347 A14 1.93611 -0.00104 0.00000 -0.01984 -0.01984 1.91626 A15 1.97405 0.00349 0.00000 0.02267 0.02246 1.99651 A16 1.90358 0.00244 0.00000 -0.00498 -0.00506 1.89852 A17 1.89101 -0.00215 0.00000 -0.00158 -0.00201 1.88900 A18 1.94997 -0.00117 0.00000 -0.01553 -0.01536 1.93462 A19 2.18183 0.00250 0.00000 -0.00982 -0.00928 2.17254 A20 1.97729 0.00266 0.00000 0.01805 0.01788 1.99517 A21 1.93696 0.00005 0.00000 -0.01580 -0.01558 1.92138 A22 1.80093 -0.00332 0.00000 0.01791 0.01760 1.81853 A23 1.93774 -0.00158 0.00000 -0.01134 -0.01133 1.92641 A24 1.90977 0.00036 0.00000 -0.00099 -0.00109 1.90868 A25 1.89475 0.00178 0.00000 -0.00653 -0.00658 1.88817 A26 2.16606 0.00486 0.00000 -0.00384 -0.00339 2.16267 A27 1.88779 0.00090 0.00000 -0.00008 -0.00012 1.88768 A28 2.12214 -0.00391 0.00000 0.04059 0.04084 2.16299 A29 2.24995 0.00271 0.00000 -0.03864 -0.03926 2.21068 A30 1.86223 0.00208 0.00000 0.00881 0.00868 1.87091 A31 2.14869 -0.00445 0.00000 0.03158 0.03161 2.18030 A32 1.87548 0.00090 0.00000 -0.00063 -0.00063 1.87485 A33 2.24051 0.00395 0.00000 -0.02922 -0.02923 2.21128 A34 1.41797 0.00755 0.00000 0.00728 0.00737 1.42534 A35 1.66897 -0.00611 0.00000 0.00283 0.00295 1.67192 A36 1.59791 0.00469 0.00000 -0.00378 -0.00374 1.59417 A37 1.89908 -0.00252 0.00000 -0.00492 -0.00484 1.89424 A38 2.02838 0.00156 0.00000 0.00276 0.00267 2.03105 A39 2.35569 0.00091 0.00000 0.00212 0.00211 2.35781 A40 1.54834 0.00274 0.00000 -0.00164 -0.00186 1.54648 A41 1.68986 -0.00814 0.00000 -0.00558 -0.00546 1.68440 A42 1.48129 0.01034 0.00000 0.01300 0.01299 1.49428 A43 1.89945 -0.00124 0.00000 -0.00268 -0.00267 1.89678 A44 2.01765 0.00084 0.00000 0.00414 0.00410 2.02174 A45 2.36605 0.00036 0.00000 -0.00153 -0.00152 2.36453 D1 0.03564 0.00071 0.00000 -0.00415 -0.00444 0.03120 D2 3.03276 0.00205 0.00000 0.02086 0.02065 3.05340 D3 -2.99291 -0.00129 0.00000 -0.02383 -0.02399 -3.01690 D4 0.00421 0.00004 0.00000 0.00119 0.00110 0.00530 D5 -3.05696 -0.00053 0.00000 -0.01046 -0.01057 -3.06753 D6 0.27961 -0.00204 0.00000 -0.03031 -0.03056 0.24905 D7 -0.02815 0.00142 0.00000 0.00819 0.00814 -0.02001 D8 -2.97476 -0.00008 0.00000 -0.01166 -0.01186 -2.98662 D9 3.09765 -0.00030 0.00000 0.00429 0.00454 3.10219 D10 -0.35530 0.00184 0.00000 0.04598 0.04604 -0.30926 D11 0.09995 -0.00157 0.00000 -0.01937 -0.01944 0.08051 D12 2.93019 0.00056 0.00000 0.02232 0.02206 2.95225 D13 2.37985 -0.00399 0.00000 -0.02467 -0.02409 2.35576 D14 -1.86666 -0.00250 0.00000 -0.02760 -0.02741 -1.89407 D15 0.34021 -0.00216 0.00000 -0.04667 -0.04665 0.29355 D16 -1.05800 -0.00202 0.00000 0.01477 0.01516 -1.04284 D17 0.97868 -0.00053 0.00000 0.01184 0.01185 0.99052 D18 -3.09764 -0.00019 0.00000 -0.00723 -0.00740 -3.10504 D19 -0.27052 0.00140 0.00000 0.02802 0.02825 -0.24227 D20 1.92318 0.00139 0.00000 0.01420 0.01433 1.93750 D21 -2.33363 0.00168 0.00000 0.00924 0.00905 -2.32458 D22 3.05775 -0.00005 0.00000 0.00872 0.00884 3.06659 D23 -1.03174 -0.00006 0.00000 -0.00510 -0.00509 -1.03682 D24 0.99464 0.00023 0.00000 -0.01006 -0.01036 0.98428 D25 -0.65198 -0.00389 0.00000 -0.03640 -0.03659 -0.68857 D26 -2.71155 -0.00296 0.00000 -0.02260 -0.02265 -2.73419 D27 1.44550 -0.00170 0.00000 0.00031 0.00018 1.44568 D28 -0.02820 0.00022 0.00000 0.00662 0.00690 -0.02130 D29 -2.22148 -0.00065 0.00000 0.02281 0.02307 -2.19841 D30 1.97064 -0.00210 0.00000 0.03865 0.03886 2.00950 D31 -2.01448 0.00156 0.00000 -0.03145 -0.03140 -2.04588 D32 2.07543 0.00069 0.00000 -0.01525 -0.01523 2.06019 D33 -0.01563 -0.00077 0.00000 0.00059 0.00056 -0.01508 D34 2.17128 0.00066 0.00000 -0.01469 -0.01464 2.15664 D35 -0.02200 -0.00021 0.00000 0.00151 0.00153 -0.02047 D36 -2.11306 -0.00166 0.00000 0.01735 0.01731 -2.09574 D37 -1.88542 -0.00058 0.00000 -0.00248 -0.00268 -1.88810 D38 0.00333 -0.00194 0.00000 -0.00745 -0.00754 -0.00421 D39 2.36804 -0.00107 0.00000 -0.00554 -0.00562 2.36243 D40 0.87363 -0.00043 0.00000 0.01486 0.01489 0.88852 D41 -1.23608 -0.00187 0.00000 -0.01556 -0.01549 -1.25157 D42 2.92984 -0.00126 0.00000 0.00292 0.00294 2.93277 D43 1.70450 0.00124 0.00000 0.00936 0.00943 1.71394 D44 -0.19463 0.00231 0.00000 0.01235 0.01242 -0.18221 D45 -2.55675 0.00107 0.00000 0.01283 0.01288 -2.54386 D46 1.65561 -0.00717 0.00000 -0.00509 -0.00495 1.65067 D47 0.03249 -0.00351 0.00000 -0.01120 -0.01116 0.02133 D48 -3.10207 0.00163 0.00000 -0.00620 -0.00593 -3.10800 D49 -1.70453 0.01050 0.00000 0.01199 0.01191 -1.69263 D50 -0.01560 0.00281 0.00000 0.00549 0.00547 -0.01013 D51 3.11798 -0.00226 0.00000 -0.00135 -0.00134 3.11665 D52 -0.08609 -0.00030 0.00000 0.01023 0.01096 -0.07513 D53 2.86531 0.00228 0.00000 0.01493 0.01610 2.88141 D54 -2.92431 -0.00360 0.00000 -0.01349 -0.01402 -2.93833 D55 0.02709 -0.00102 0.00000 -0.00879 -0.00888 0.01821 D56 1.99490 -0.00504 0.00000 -0.04157 -0.04090 1.95400 D57 -2.84589 0.00079 0.00000 -0.03320 -0.03242 -2.87832 D58 0.28678 -0.00573 0.00000 -0.03954 -0.03906 0.24771 D59 -1.47986 -0.00297 0.00000 0.00409 0.00405 -1.47581 D60 -0.03747 0.00285 0.00000 0.01246 0.01253 -0.02494 D61 3.09520 -0.00367 0.00000 0.00612 0.00588 3.10108 D62 1.57955 -0.00105 0.00000 -0.00156 -0.00168 1.57787 D63 -0.00815 -0.00102 0.00000 0.00243 0.00249 -0.00566 D64 -3.13942 0.00552 0.00000 0.01120 0.01119 -3.12823 D65 -1.76542 0.00047 0.00000 0.01249 0.01241 -1.75301 D66 2.93007 0.00050 0.00000 0.01648 0.01658 2.94664 D67 -0.20120 0.00703 0.00000 0.02525 0.02528 -0.17592 Item Value Threshold Converged? Maximum Force 0.060197 0.000450 NO RMS Force 0.009028 0.000300 NO Maximum Displacement 0.098627 0.001800 NO RMS Displacement 0.027344 0.001200 NO Predicted change in Energy=-1.858990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307013 0.692090 0.203625 2 6 0 1.309405 -0.718740 0.219350 3 6 0 0.105311 -1.386483 0.090897 4 6 0 0.107359 1.360854 0.098781 5 1 0 2.258416 1.243159 0.185658 6 1 0 2.259634 -1.270885 0.218750 7 1 0 0.094927 -2.491606 0.063707 8 1 0 0.102737 2.462160 0.014963 9 6 0 -1.233367 -0.769167 0.308651 10 1 0 -1.860470 -1.132059 -0.569768 11 1 0 -1.681513 -1.160289 1.257401 12 6 0 -1.233098 0.750708 0.296978 13 1 0 -1.702219 1.148208 1.234007 14 1 0 -1.842796 1.121582 -0.590743 15 8 0 -2.106973 -0.160772 -2.391003 16 6 0 0.108332 -0.805208 -1.916232 17 1 0 1.021399 -1.396837 -1.950745 18 6 0 0.081247 0.594894 -1.965225 19 1 0 0.960223 1.234302 -1.975118 20 8 0 -1.895832 2.063355 -2.421480 21 8 0 -1.803148 -2.376087 -2.325757 22 6 0 -1.274006 -1.283321 -2.206761 23 6 0 -1.314441 1.002046 -2.259499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410919 0.000000 3 C 2.403593 1.382831 0.000000 4 C 1.377464 2.405028 2.747348 0.000000 5 H 1.099621 2.179634 3.399979 2.156025 0.000000 6 H 2.181968 1.099000 2.161208 3.401872 2.514262 7 H 3.409493 2.154584 1.105506 3.852639 4.317872 8 H 2.149192 3.408218 3.849393 1.104501 2.482348 9 C 2.932547 2.544839 1.490152 2.525585 4.032013 10 H 3.736121 3.292666 2.089379 3.245600 4.814306 11 H 3.670564 3.196577 2.145841 3.301307 4.737956 12 C 2.542502 2.937622 2.530097 1.486064 3.527827 13 H 3.213286 3.685770 3.316402 2.146748 4.098131 14 H 3.276703 3.738904 3.248098 2.082258 4.175825 15 O 4.372044 4.335540 3.543500 3.663008 5.259926 16 C 2.858764 2.451686 2.089607 2.958395 3.638215 17 H 3.014382 2.291741 2.237773 3.555402 3.614417 18 C 2.493162 2.829553 2.855532 2.201703 3.128355 19 H 2.271823 2.958376 3.444968 2.245985 2.520781 20 O 4.362312 4.998758 4.713596 3.295148 4.972692 21 O 5.048226 4.348834 3.234463 4.846973 5.991865 22 C 4.046463 3.588701 2.681863 3.770325 4.958303 23 C 3.610412 3.998795 3.639385 2.777003 4.336154 6 7 8 9 10 6 H 0.000000 7 H 2.490011 0.000000 8 H 4.316175 4.954012 0.000000 9 C 3.529994 2.188871 3.508974 0.000000 10 H 4.197177 2.464394 4.136968 1.138669 0.000000 11 H 4.077213 2.520525 4.224848 1.119794 1.836129 12 C 4.036352 3.511504 2.189305 1.519920 2.165561 13 H 4.751741 4.224639 2.543698 2.180008 2.911745 14 H 4.817584 4.151891 2.439083 2.180652 2.253808 15 O 5.206767 4.038162 4.189422 2.901975 2.078716 16 C 3.066449 2.600822 3.795424 2.598376 2.407484 17 H 2.501160 2.472830 4.427167 3.253123 3.206614 18 C 3.605031 3.693674 2.721817 2.959625 2.949564 19 H 3.574561 4.334505 2.490651 3.747176 3.940937 20 O 5.946081 5.557602 3.176410 3.989443 3.693340 21 O 4.919572 3.053780 5.702631 3.137985 2.152764 22 C 4.286009 2.913581 4.567286 2.567742 1.745442 23 C 4.907336 4.425969 3.051804 3.120763 2.776282 11 12 13 14 15 11 H 0.000000 12 C 2.185269 0.000000 13 H 2.308709 1.120760 0.000000 14 H 2.940848 1.139003 1.830350 0.000000 15 O 3.806692 2.969797 3.875299 2.226018 0.000000 16 C 3.660816 3.019703 4.125280 3.045709 2.355479 17 H 4.201653 3.840178 4.902855 4.049154 3.392402 18 C 4.071032 2.620943 3.704320 2.422507 2.353853 19 H 4.812693 3.194831 4.170670 3.128277 3.395126 20 O 4.896120 3.090675 3.773270 2.059454 2.234334 21 O 3.785761 4.120745 5.010265 3.904553 2.237004 22 C 3.490217 3.226090 4.234924 2.952726 1.409927 23 C 4.144759 2.570090 3.517999 1.754479 1.413345 16 17 18 19 20 16 C 0.000000 17 H 1.088534 0.000000 18 C 1.401220 2.202518 0.000000 19 H 2.211060 2.631963 1.086987 0.000000 20 O 3.535619 4.550248 2.504674 3.007261 0.000000 21 O 2.507813 3.012911 3.536616 4.560052 4.441441 22 C 1.491260 2.312426 2.328677 3.373998 3.410720 23 C 2.325571 3.362456 1.483346 2.304108 1.220914 21 22 23 21 O 0.000000 22 C 1.219955 0.000000 23 C 3.413942 2.286332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.331854 0.540370 -0.520164 2 6 0 2.209342 -0.864810 -0.486211 3 6 0 1.225333 -1.426809 0.306321 4 6 0 1.496240 1.306790 0.261985 5 1 0 3.025580 1.014617 -1.229389 6 1 0 2.808829 -1.489410 -1.163183 7 1 0 1.092495 -2.524275 0.314452 8 1 0 1.538458 2.408002 0.188003 9 6 0 0.521570 -0.719076 1.412839 10 1 0 -0.576780 -0.980347 1.264738 11 1 0 0.859315 -1.127234 2.399386 12 6 0 0.659299 0.794186 1.377849 13 1 0 1.049920 1.173213 2.357572 14 1 0 -0.363328 1.262332 1.197844 15 8 0 -1.964455 0.110091 0.166394 16 6 0 -0.162208 -0.733602 -1.093911 17 1 0 0.383529 -1.392616 -1.766799 18 6 0 -0.081652 0.664759 -1.132844 19 1 0 0.576604 1.232187 -1.785734 20 8 0 -1.627741 2.308647 -0.046276 21 8 0 -1.921431 -2.122399 0.031035 22 6 0 -1.367204 -1.083503 -0.288051 23 6 0 -1.213509 1.197164 -0.335500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414060 0.9812968 0.7220996 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.0918379805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.352175 Diff= 0.100D+02 RMSDP= 0.188D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 1.205867 Diff=-0.131D+02 RMSDP= 0.539D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= 0.283774 Diff=-0.922D+00 RMSDP= 0.276D-02. It= 4 PL= 0.424D-02 DiagD=F ESCF= 0.122062 Diff=-0.162D+00 RMSDP= 0.698D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= 0.159615 Diff= 0.376D-01 RMSDP= 0.484D-03. It= 6 PL= 0.127D-02 DiagD=F ESCF= 0.155832 Diff=-0.378D-02 RMSDP= 0.838D-03. It= 7 PL= 0.407D-03 DiagD=F ESCF= 0.148418 Diff=-0.741D-02 RMSDP= 0.150D-03. It= 8 PL= 0.405D-03 DiagD=F ESCF= 0.151737 Diff= 0.332D-02 RMSDP= 0.109D-03. 3-point extrapolation. It= 9 PL= 0.277D-03 DiagD=F ESCF= 0.151554 Diff=-0.183D-03 RMSDP= 0.262D-03. It= 10 PL= 0.107D-02 DiagD=F ESCF= 0.151457 Diff=-0.973D-04 RMSDP= 0.127D-03. It= 11 PL= 0.308D-03 DiagD=F ESCF= 0.151647 Diff= 0.190D-03 RMSDP= 0.962D-04. It= 12 PL= 0.240D-03 DiagD=F ESCF= 0.151504 Diff=-0.143D-03 RMSDP= 0.291D-03. It= 13 PL= 0.223D-04 DiagD=F ESCF= 0.150757 Diff=-0.747D-03 RMSDP= 0.324D-05. It= 14 PL= 0.159D-04 DiagD=F ESCF= 0.151325 Diff= 0.568D-03 RMSDP= 0.288D-05. It= 15 PL= 0.559D-05 DiagD=F ESCF= 0.151324 Diff=-0.127D-06 RMSDP= 0.225D-05. It= 16 PL= 0.312D-05 DiagD=F ESCF= 0.151324 Diff=-0.667D-07 RMSDP= 0.930D-06. It= 17 PL= 0.199D-05 DiagD=F ESCF= 0.151324 Diff= 0.751D-09 RMSDP= 0.673D-06. 3-point extrapolation. It= 18 PL= 0.145D-05 DiagD=F ESCF= 0.151324 Diff=-0.710D-08 RMSDP= 0.155D-05. It= 19 PL= 0.559D-05 DiagD=F ESCF= 0.151324 Diff=-0.419D-08 RMSDP= 0.792D-06. It= 20 PL= 0.164D-05 DiagD=F ESCF= 0.151324 Diff= 0.812D-08 RMSDP= 0.599D-06. It= 21 PL= 0.131D-05 DiagD=F ESCF= 0.151324 Diff=-0.563D-08 RMSDP= 0.168D-05. It= 22 PL= 0.297D-06 DiagD=F ESCF= 0.151324 Diff=-0.255D-07 RMSDP= 0.386D-07. Energy= 0.005561174581 NIter= 23. Dipole moment= 1.986389 -0.147846 -0.540777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001908803 0.000607953 0.019346473 2 6 -0.003204972 0.000291918 0.018827857 3 6 0.005839368 -0.003714365 0.023688350 4 6 0.005943528 0.003296713 0.016118571 5 1 0.000364284 -0.000328526 0.000505523 6 1 0.000451623 0.000278897 0.000707786 7 1 0.000209394 0.000499577 -0.001770439 8 1 -0.000060184 -0.000303523 -0.001125041 9 6 0.003993601 0.003178637 0.009385551 10 1 -0.014933436 0.000302418 0.035968021 11 1 -0.000135184 0.000272480 0.000386249 12 6 0.004292964 -0.001623859 0.011181331 13 1 0.000345074 0.000178563 0.000397606 14 1 -0.013868187 -0.001455274 0.034436329 15 8 -0.003752913 0.002021801 -0.014889320 16 6 0.002371219 0.013358758 -0.027987447 17 1 -0.001018645 -0.007673423 -0.016818241 18 6 0.000891730 -0.013268204 -0.021530899 19 1 -0.001105277 0.006013255 -0.017405619 20 8 -0.001774337 0.007775673 -0.011396398 21 8 -0.001016399 -0.006935858 -0.007619451 22 6 0.009868753 -0.002590692 -0.024723831 23 6 0.008206798 -0.000182918 -0.025682962 ------------------------------------------------------------------- Cartesian Forces: Max 0.035968021 RMS 0.011481525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054135352 RMS 0.008519991 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 Eigenvalues --- -0.05853 0.00911 0.01398 0.01551 0.01767 Eigenvalues --- 0.02017 0.02061 0.02356 0.02531 0.02856 Eigenvalues --- 0.03115 0.03454 0.03767 0.04283 0.04568 Eigenvalues --- 0.05077 0.05823 0.06018 0.06191 0.06407 Eigenvalues --- 0.06505 0.08096 0.09462 0.10538 0.10945 Eigenvalues --- 0.11173 0.11561 0.11605 0.12799 0.13321 Eigenvalues --- 0.14947 0.15000 0.15167 0.17379 0.19147 Eigenvalues --- 0.21423 0.23053 0.23716 0.26328 0.26787 Eigenvalues --- 0.27834 0.30521 0.32716 0.34206 0.35248 Eigenvalues --- 0.35929 0.36224 0.36840 0.37320 0.38728 Eigenvalues --- 0.40126 0.41478 0.43084 0.44882 0.45331 Eigenvalues --- 0.52353 0.52833 0.57488 0.71838 0.73639 Eigenvalues --- 0.85313 1.21684 1.229601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13559 -0.10868 0.00118 0.20230 -0.12462 R6 R7 R8 R9 R10 1 0.00293 0.22548 -0.01266 -0.02722 -0.00630 R11 R12 R13 R14 R15 1 -0.01170 -0.01868 0.00858 0.01011 0.11473 R16 R17 R18 R19 R20 1 0.00681 -0.02349 0.10136 0.00477 0.00274 R21 R22 R23 R24 R25 1 -0.00573 -0.15682 -0.00662 0.00209 0.01624 R26 R27 A1 A2 A3 1 -0.00739 -0.00448 0.04025 -0.05396 0.01943 A4 A5 A6 A7 A8 1 0.05435 -0.06027 0.01499 0.05415 -0.04048 A9 A10 A11 A12 A13 1 0.03923 0.04828 -0.05193 0.02626 0.07070 A14 A15 A16 A17 A18 1 -0.06062 0.05129 0.00189 -0.01818 -0.03942 A19 A20 A21 A22 A23 1 0.04218 0.04422 -0.04280 0.05799 -0.03803 A24 A25 A26 A27 A28 1 -0.00884 -0.00942 0.04568 -0.00824 0.10600 A29 A30 A31 A32 A33 1 -0.07812 0.03743 0.07987 0.01778 -0.07198 A34 A35 A36 A37 A38 1 0.00442 0.04174 -0.04098 -0.02381 0.00810 A39 A40 A41 A42 A43 1 0.01566 -0.01066 0.01576 -0.00538 -0.02171 A44 A45 D1 D2 D3 1 0.01343 0.00826 -0.01847 0.06850 -0.08911 D4 D5 D6 D7 D8 1 -0.00213 -0.03211 -0.19927 0.03495 -0.13221 D9 D10 D11 D12 D13 1 -0.00538 0.24642 -0.08743 0.16436 -0.19160 D14 D15 D16 D17 D18 1 -0.18023 -0.24298 0.05109 0.06245 -0.00030 D19 D20 D21 D22 D23 1 0.18645 0.13483 0.13496 0.02421 -0.02741 D24 D25 D26 D27 D28 1 -0.02728 -0.11075 -0.07808 -0.02093 0.02750 D29 D30 D31 D32 D33 1 0.08162 0.12171 -0.07860 -0.02447 0.01561 D34 D35 D36 D37 D38 1 -0.04636 0.00776 0.04785 -0.01610 -0.04500 D39 D40 D41 D42 D43 1 -0.03032 0.06395 -0.01728 0.03957 0.01381 D44 D45 D46 D47 D48 1 0.03666 0.02870 -0.00261 -0.05143 -0.04803 D49 D50 D51 D52 D53 1 0.01611 0.02885 0.02827 0.04757 0.17803 D54 D55 D56 D57 D58 1 -0.16579 -0.03532 -0.22221 -0.20544 -0.20993 D59 D60 D61 D62 D63 1 0.03749 0.05426 0.04977 -0.00307 0.00548 D64 D65 D66 D67 1 0.00627 0.15141 0.15996 0.16075 RFO step: Lambda0=2.679350770D-02 Lambda=-4.64837988D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02007535 RMS(Int)= 0.00048123 Iteration 2 RMS(Cart)= 0.00044704 RMS(Int)= 0.00029120 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66625 0.00863 0.00000 -0.01942 -0.01942 2.64683 R2 2.60303 -0.00586 0.00000 0.01438 0.01440 2.61743 R3 2.07798 0.00014 0.00000 -0.00023 -0.00023 2.07776 R4 4.29312 0.03297 0.00000 0.03808 0.03798 4.33111 R5 2.61317 -0.00807 0.00000 0.01619 0.01621 2.62939 R6 2.07681 0.00025 0.00000 -0.00065 -0.00065 2.07616 R7 4.33076 0.03345 0.00000 0.03591 0.03587 4.36664 R8 2.08910 -0.00046 0.00000 0.00260 0.00260 2.09171 R9 2.81598 -0.00094 0.00000 0.00348 0.00348 2.81945 R10 2.08721 -0.00022 0.00000 0.00132 0.00132 2.08852 R11 2.80825 0.00031 0.00000 0.00266 0.00265 2.81090 R12 2.15177 0.01496 0.00000 0.00810 0.00815 2.15993 R13 2.11610 0.00029 0.00000 -0.00289 -0.00289 2.11322 R14 2.87223 0.00010 0.00000 -0.00082 -0.00069 2.87154 R15 3.29841 0.05414 0.00000 0.09575 0.09577 3.39417 R16 2.11793 0.00025 0.00000 -0.00250 -0.00250 2.11543 R17 2.15240 0.01498 0.00000 0.00892 0.00907 2.16148 R18 3.31549 0.05178 0.00000 0.09298 0.09309 3.40857 R19 2.66438 0.00726 0.00000 -0.00094 -0.00109 2.66329 R20 2.67084 0.00454 0.00000 -0.00071 -0.00092 2.66992 R21 2.05703 0.00099 0.00000 0.00379 0.00379 2.06082 R22 2.64792 -0.01192 0.00000 0.02301 0.02310 2.67102 R23 2.81807 0.00392 0.00000 -0.00160 -0.00154 2.81653 R24 2.05411 0.00196 0.00000 0.00304 0.00305 2.05716 R25 2.80312 0.00382 0.00000 -0.00613 -0.00619 2.79692 R26 2.30719 0.00912 0.00000 0.00193 0.00193 2.30913 R27 2.30538 0.00740 0.00000 0.00107 0.00107 2.30645 A1 2.08036 0.00134 0.00000 -0.00950 -0.00992 2.07044 A2 2.09420 -0.00101 0.00000 0.01167 0.01179 2.10599 A3 2.10479 -0.00015 0.00000 -0.00381 -0.00369 2.10109 A4 2.07184 0.00042 0.00000 -0.01468 -0.01513 2.05671 A5 2.09883 -0.00056 0.00000 0.01371 0.01375 2.11258 A6 2.10624 0.00031 0.00000 -0.00183 -0.00175 2.10449 A7 2.08653 0.00090 0.00000 -0.01312 -0.01359 2.07294 A8 2.17562 -0.00042 0.00000 0.00838 0.00726 2.18289 A9 1.99246 0.00080 0.00000 -0.01073 -0.01121 1.98124 A10 2.08693 0.00117 0.00000 -0.01041 -0.01052 2.07641 A11 2.18474 -0.00156 0.00000 0.00952 0.00886 2.19360 A12 1.99955 0.00103 0.00000 -0.00570 -0.00581 1.99374 A13 1.82347 -0.00057 0.00000 -0.01647 -0.01634 1.80713 A14 1.91626 -0.00117 0.00000 0.01260 0.01271 1.92897 A15 1.99651 0.00182 0.00000 -0.01264 -0.01312 1.98339 A16 1.89852 0.00290 0.00000 0.00290 0.00281 1.90133 A17 1.88900 -0.00250 0.00000 0.00057 0.00047 1.88947 A18 1.93462 -0.00037 0.00000 0.01176 0.01191 1.94653 A19 2.17254 0.00425 0.00000 -0.01372 -0.01339 2.15916 A20 1.99517 0.00057 0.00000 -0.01135 -0.01180 1.98337 A21 1.92138 0.00082 0.00000 0.01098 0.01115 1.93253 A22 1.81853 -0.00225 0.00000 -0.01519 -0.01513 1.80340 A23 1.92641 -0.00118 0.00000 0.01011 0.01020 1.93661 A24 1.90868 0.00030 0.00000 0.00141 0.00140 1.91008 A25 1.88817 0.00181 0.00000 0.00325 0.00316 1.89133 A26 2.16267 0.00619 0.00000 -0.00951 -0.00917 2.15350 A27 1.88768 -0.00150 0.00000 0.00059 0.00045 1.88813 A28 2.16299 -0.00707 0.00000 -0.03275 -0.03309 2.12989 A29 2.21068 0.00582 0.00000 0.02118 0.01979 2.23048 A30 1.87091 0.00317 0.00000 -0.00658 -0.00687 1.86404 A31 2.18030 -0.00774 0.00000 -0.02544 -0.02562 2.15467 A32 1.87485 0.00312 0.00000 -0.00139 -0.00134 1.87351 A33 2.21128 0.00558 0.00000 0.02019 0.01976 2.23104 A34 1.42534 0.00613 0.00000 0.00528 0.00532 1.43066 A35 1.67192 -0.00302 0.00000 -0.01530 -0.01522 1.65670 A36 1.59417 0.00220 0.00000 0.00980 0.00991 1.60408 A37 1.89424 -0.00273 0.00000 0.00410 0.00431 1.89855 A38 2.03105 0.00126 0.00000 -0.00333 -0.00345 2.02759 A39 2.35781 0.00140 0.00000 -0.00075 -0.00085 2.35696 A40 1.54648 0.00250 0.00000 0.00544 0.00530 1.55178 A41 1.68440 -0.00510 0.00000 -0.01193 -0.01189 1.67251 A42 1.49428 0.00643 0.00000 0.00539 0.00548 1.49977 A43 1.89678 -0.00196 0.00000 0.00295 0.00303 1.89981 A44 2.02174 0.00076 0.00000 -0.00460 -0.00463 2.01711 A45 2.36453 0.00113 0.00000 0.00168 0.00164 2.36616 D1 0.03120 0.00037 0.00000 0.00744 0.00733 0.03853 D2 3.05340 0.00204 0.00000 -0.01927 -0.01943 3.03397 D3 -3.01690 -0.00183 0.00000 0.02755 0.02756 -2.98934 D4 0.00530 -0.00016 0.00000 0.00084 0.00080 0.00610 D5 -3.06753 -0.00033 0.00000 0.01194 0.01191 -3.05562 D6 0.24905 -0.00507 0.00000 0.06043 0.06026 0.30931 D7 -0.02001 0.00184 0.00000 -0.00746 -0.00741 -0.02742 D8 -2.98662 -0.00290 0.00000 0.04104 0.04095 -2.94567 D9 3.10219 -0.00109 0.00000 -0.00319 -0.00313 3.09906 D10 -0.30926 0.00497 0.00000 -0.07664 -0.07650 -0.38575 D11 0.08051 -0.00271 0.00000 0.02255 0.02240 0.10291 D12 2.95225 0.00335 0.00000 -0.05091 -0.05096 2.90129 D13 2.35576 -0.00771 0.00000 0.05693 0.05711 2.41287 D14 -1.89407 -0.00519 0.00000 0.05745 0.05751 -1.83656 D15 0.29355 -0.00526 0.00000 0.07375 0.07367 0.36722 D16 -1.04284 -0.00191 0.00000 -0.01355 -0.01341 -1.05624 D17 0.99052 0.00060 0.00000 -0.01303 -0.01301 0.97751 D18 -3.10504 0.00054 0.00000 0.00327 0.00315 -3.10189 D19 -0.24227 0.00430 0.00000 -0.05827 -0.05814 -0.30041 D20 1.93750 0.00382 0.00000 -0.04456 -0.04457 1.89293 D21 -2.32458 0.00511 0.00000 -0.04380 -0.04391 -2.36849 D22 3.06659 -0.00026 0.00000 -0.01140 -0.01127 3.05532 D23 -1.03682 -0.00074 0.00000 0.00231 0.00230 -1.03453 D24 0.98428 0.00055 0.00000 0.00307 0.00296 0.98724 D25 -0.68857 -0.00425 0.00000 0.02748 0.02754 -0.66103 D26 -2.73419 -0.00395 0.00000 0.02008 0.02002 -2.71417 D27 1.44568 -0.00372 0.00000 0.00386 0.00367 1.44935 D28 -0.02130 0.00092 0.00000 -0.00642 -0.00636 -0.02766 D29 -2.19841 0.00034 0.00000 -0.02058 -0.02042 -2.21883 D30 2.00950 -0.00135 0.00000 -0.03158 -0.03147 1.97803 D31 -2.04588 0.00223 0.00000 0.02114 0.02107 -2.02481 D32 2.06019 0.00165 0.00000 0.00698 0.00701 2.06720 D33 -0.01508 -0.00004 0.00000 -0.00401 -0.00404 -0.01912 D34 2.15664 0.00045 0.00000 0.01030 0.01020 2.16684 D35 -0.02047 -0.00012 0.00000 -0.00387 -0.00386 -0.02433 D36 -2.09574 -0.00182 0.00000 -0.01486 -0.01491 -2.11065 D37 -1.88810 -0.00105 0.00000 -0.00103 -0.00108 -1.88918 D38 -0.00421 -0.00309 0.00000 0.00529 0.00539 0.00119 D39 2.36243 -0.00171 0.00000 0.00408 0.00408 2.36651 D40 0.88852 -0.00081 0.00000 -0.02294 -0.02308 0.86544 D41 -1.25157 -0.00034 0.00000 -0.00146 -0.00132 -1.25289 D42 2.93277 -0.00017 0.00000 -0.01647 -0.01645 2.91632 D43 1.71394 0.00114 0.00000 -0.00010 -0.00014 1.71379 D44 -0.18221 0.00290 0.00000 -0.00352 -0.00359 -0.18580 D45 -2.54386 0.00125 0.00000 -0.00560 -0.00562 -2.54948 D46 1.65067 -0.00500 0.00000 -0.00391 -0.00376 1.64691 D47 0.02133 -0.00415 0.00000 0.01114 0.01121 0.03254 D48 -3.10800 0.00035 0.00000 0.01038 0.01063 -3.09737 D49 -1.69263 0.00774 0.00000 0.00518 0.00513 -1.68750 D50 -0.01013 0.00318 0.00000 -0.00554 -0.00558 -0.01571 D51 3.11665 -0.00059 0.00000 -0.00381 -0.00384 3.11280 D52 -0.07513 0.00050 0.00000 -0.01696 -0.01636 -0.09150 D53 2.88141 0.00658 0.00000 -0.05032 -0.04874 2.83267 D54 -2.93833 -0.00752 0.00000 0.04223 0.04117 -2.89717 D55 0.01821 -0.00144 0.00000 0.00888 0.00879 0.02700 D56 1.95400 -0.00747 0.00000 0.05920 0.05988 2.01388 D57 -2.87832 -0.00215 0.00000 0.06006 0.06073 -2.81758 D58 0.24771 -0.00787 0.00000 0.06100 0.06145 0.30916 D59 -1.47581 -0.00185 0.00000 -0.01341 -0.01336 -1.48918 D60 -0.02494 0.00347 0.00000 -0.01255 -0.01251 -0.03746 D61 3.10108 -0.00225 0.00000 -0.01161 -0.01180 3.08929 D62 1.57787 -0.00030 0.00000 -0.00033 -0.00043 1.57744 D63 -0.00566 -0.00099 0.00000 -0.00241 -0.00234 -0.00800 D64 -3.12823 0.00386 0.00000 -0.00455 -0.00450 -3.13273 D65 -1.75301 0.00409 0.00000 -0.04075 -0.04103 -1.79404 D66 2.94664 0.00340 0.00000 -0.04283 -0.04294 2.90370 D67 -0.17592 0.00824 0.00000 -0.04497 -0.04511 -0.22103 Item Value Threshold Converged? Maximum Force 0.054135 0.000450 NO RMS Force 0.008520 0.000300 NO Maximum Displacement 0.059328 0.001800 NO RMS Displacement 0.020146 0.001200 NO Predicted change in Energy=-6.449129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311961 0.686342 0.213778 2 6 0 1.314498 -0.714206 0.229756 3 6 0 0.097194 -1.368122 0.066686 4 6 0 0.101136 1.346331 0.084254 5 1 0 2.256623 1.248625 0.194868 6 1 0 2.256815 -1.279080 0.229501 7 1 0 0.086710 -2.474527 0.035900 8 1 0 0.099206 2.447352 -0.011750 9 6 0 -1.241563 -0.767355 0.336583 10 1 0 -1.879824 -1.131790 -0.538757 11 1 0 -1.667383 -1.170453 1.288796 12 6 0 -1.241041 0.752156 0.325228 13 1 0 -1.691755 1.159780 1.265355 14 1 0 -1.858235 1.126424 -0.562060 15 8 0 -2.100868 -0.163079 -2.414361 16 6 0 0.107063 -0.812900 -1.901639 17 1 0 1.038642 -1.376091 -1.966891 18 6 0 0.078880 0.599033 -1.960512 19 1 0 0.974978 1.216419 -1.990393 20 8 0 -1.895180 2.058664 -2.449736 21 8 0 -1.799149 -2.376459 -2.356974 22 6 0 -1.270039 -1.284997 -2.221235 23 6 0 -1.310526 0.999838 -2.275963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400642 0.000000 3 C 2.391259 1.391411 0.000000 4 C 1.385085 2.395670 2.714513 0.000000 5 H 1.099502 2.177504 3.395133 2.160534 0.000000 6 H 2.180798 1.098655 2.167579 3.400122 2.527942 7 H 3.394698 2.154941 1.106883 3.821192 4.312268 8 H 2.150068 3.395689 3.816280 1.105200 2.476708 9 C 2.940884 2.558844 1.491991 2.516779 4.039995 10 H 3.749588 3.311900 2.081110 3.233177 4.828538 11 H 3.671491 3.197083 2.155542 3.303450 4.737767 12 C 2.556281 2.947899 2.520575 1.487465 3.535128 13 H 3.217494 3.690779 3.320758 2.155054 4.091885 14 H 3.293287 3.752483 3.231375 2.074901 4.185681 15 O 4.390449 4.354288 3.526925 3.656531 5.271500 16 C 2.859108 2.451629 2.045158 2.933613 3.642229 17 H 3.013910 2.310724 2.240942 3.535208 3.611899 18 C 2.501130 2.837010 2.824813 2.177158 3.132124 19 H 2.291923 2.961697 3.417884 2.254914 2.533578 20 O 4.389001 5.017023 4.695189 3.303604 4.988744 21 O 5.066411 4.375962 3.238361 4.840438 6.008528 22 C 4.059827 3.607352 2.666612 3.757564 4.969320 23 C 3.629673 4.013393 3.616201 2.771907 4.346429 6 7 8 9 10 6 H 0.000000 7 H 2.485142 0.000000 8 H 4.312745 4.922126 0.000000 9 C 3.537227 2.183841 3.500476 0.000000 10 H 4.209952 2.449578 4.123658 1.142984 0.000000 11 H 4.066108 2.519366 4.230930 1.118267 1.840266 12 C 4.045995 3.501160 2.187123 1.519553 2.168817 13 H 4.755232 4.228793 2.548800 2.186124 2.922582 14 H 4.831837 4.136088 2.424720 2.185004 2.258438 15 O 5.217745 4.016475 4.174592 2.944699 2.122534 16 C 3.062762 2.552543 3.768420 2.613523 2.430403 17 H 2.513463 2.474653 4.395888 3.297861 3.258327 18 C 3.614812 3.665037 2.685957 2.981146 2.975510 19 H 3.577507 4.303251 2.489417 3.776669 3.971301 20 O 5.963045 5.536795 3.173709 4.022085 3.719015 21 O 4.934058 3.048266 5.689725 3.186748 2.204908 22 C 4.294746 2.889708 4.548305 2.609827 1.796119 23 C 4.919018 4.400931 3.034683 3.154857 2.808171 11 12 13 14 15 11 H 0.000000 12 C 2.192409 0.000000 13 H 2.330478 1.119437 0.000000 14 H 2.955967 1.143803 1.835286 0.000000 15 O 3.862135 3.013687 3.931621 2.269958 0.000000 16 C 3.668158 3.037388 4.142109 3.068851 2.357989 17 H 4.238439 3.870426 4.932862 4.077748 3.395313 18 C 4.091274 2.643907 3.722339 2.446675 2.353316 19 H 4.840694 3.238577 4.208868 3.174165 3.397586 20 O 4.945272 3.136126 3.827699 2.105648 2.231525 21 O 3.842324 4.158596 5.063377 3.936419 2.234586 22 C 3.534307 3.261182 4.279146 2.985597 1.409352 23 C 4.188678 2.613880 3.565368 1.803738 1.412860 16 17 18 19 20 16 C 0.000000 17 H 1.090541 0.000000 18 C 1.413442 2.195974 0.000000 19 H 2.208912 2.593398 1.088600 0.000000 20 O 3.543342 4.542906 2.503352 3.026248 0.000000 21 O 2.507127 3.034132 3.540865 4.554002 4.437132 22 C 1.490445 2.324435 2.331765 3.369046 3.409264 23 C 2.331458 3.355466 1.480068 2.313435 1.221937 21 22 23 21 O 0.000000 22 C 1.220521 0.000000 23 C 3.412433 2.285849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.340070 0.533773 -0.538042 2 6 0 2.219435 -0.861177 -0.501193 3 6 0 1.210866 -1.405573 0.287760 4 6 0 1.485989 1.294592 0.243085 5 1 0 3.022216 1.018988 -1.250888 6 1 0 2.805728 -1.498589 -1.177218 7 1 0 1.075511 -2.504117 0.296279 8 1 0 1.520189 2.395902 0.156985 9 6 0 0.554622 -0.715952 1.436587 10 1 0 -0.550633 -0.978416 1.310344 11 1 0 0.919074 -1.136698 2.406468 12 6 0 0.692078 0.796887 1.398311 13 1 0 1.108375 1.185654 2.362000 14 1 0 -0.336880 1.268583 1.233887 15 8 0 -1.972159 0.108855 0.169179 16 6 0 -0.160686 -0.743037 -1.076998 17 1 0 0.371203 -1.374258 -1.789693 18 6 0 -0.087588 0.667707 -1.124719 19 1 0 0.558841 1.212257 -1.810754 20 8 0 -1.645537 2.305535 -0.049040 21 8 0 -1.937076 -2.121261 0.032338 22 6 0 -1.374307 -1.084914 -0.282220 23 6 0 -1.223054 1.195305 -0.335442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415966 0.9708321 0.7194939 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.2261358743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.009947 Diff= 0.967D+01 RMSDP= 0.188D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 0.965656 Diff=-0.130D+02 RMSDP= 0.525D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= 0.066892 Diff=-0.899D+00 RMSDP= 0.248D-02. It= 4 PL= 0.393D-02 DiagD=F ESCF= -0.074990 Diff=-0.142D+00 RMSDP= 0.428D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -0.037133 Diff= 0.379D-01 RMSDP= 0.264D-03. It= 6 PL= 0.661D-03 DiagD=F ESCF= -0.038354 Diff=-0.122D-02 RMSDP= 0.369D-03. It= 7 PL= 0.303D-03 DiagD=F ESCF= -0.039955 Diff=-0.160D-02 RMSDP= 0.958D-04. It= 8 PL= 0.218D-03 DiagD=F ESCF= -0.039460 Diff= 0.495D-03 RMSDP= 0.731D-04. 3-point extrapolation. It= 9 PL= 0.166D-03 DiagD=F ESCF= -0.039543 Diff=-0.839D-04 RMSDP= 0.213D-03. It= 10 PL= 0.705D-03 DiagD=F ESCF= -0.039572 Diff=-0.286D-04 RMSDP= 0.823D-04. It= 11 PL= 0.177D-03 DiagD=F ESCF= -0.039513 Diff= 0.591D-04 RMSDP= 0.626D-04. It= 12 PL= 0.138D-03 DiagD=F ESCF= -0.039574 Diff=-0.616D-04 RMSDP= 0.213D-03. It= 13 PL= 0.210D-04 DiagD=F ESCF= -0.039974 Diff=-0.399D-03 RMSDP= 0.304D-05. It= 14 PL= 0.644D-05 DiagD=F ESCF= -0.039661 Diff= 0.313D-03 RMSDP= 0.219D-05. It= 15 PL= 0.431D-05 DiagD=F ESCF= -0.039661 Diff=-0.760D-07 RMSDP= 0.231D-05. It= 16 PL= 0.317D-05 DiagD=F ESCF= -0.039661 Diff=-0.673D-07 RMSDP= 0.928D-06. It= 17 PL= 0.258D-05 DiagD=F ESCF= -0.039661 Diff= 0.325D-08 RMSDP= 0.702D-06. 3-point extrapolation. It= 18 PL= 0.189D-05 DiagD=F ESCF= -0.039661 Diff=-0.779D-08 RMSDP= 0.197D-05. It= 19 PL= 0.791D-05 DiagD=F ESCF= -0.039661 Diff=-0.279D-08 RMSDP= 0.795D-06. It= 20 PL= 0.209D-05 DiagD=F ESCF= -0.039661 Diff= 0.582D-08 RMSDP= 0.604D-06. It= 21 PL= 0.159D-05 DiagD=F ESCF= -0.039661 Diff=-0.571D-08 RMSDP= 0.186D-05. It= 22 PL= 0.278D-06 DiagD=F ESCF= -0.039661 Diff=-0.311D-07 RMSDP= 0.346D-07. Energy= -0.001457531235 NIter= 23. Dipole moment= 2.057558 -0.149146 -0.520875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650766 -0.002446046 0.018852544 2 6 -0.000700251 0.004568408 0.017908752 3 6 0.001911342 -0.007377506 0.013512877 4 6 0.002220807 0.005207029 0.007971112 5 1 0.000328697 -0.000320505 0.000938320 6 1 0.000394334 0.000285405 0.001140164 7 1 0.000376280 0.000421003 -0.001846432 8 1 -0.000029157 -0.000271369 -0.001328080 9 6 0.003532605 0.003107219 0.002312735 10 1 -0.013355613 0.001342553 0.033396822 11 1 0.000305067 0.000659827 0.000627686 12 6 0.004138315 -0.001136613 0.004710980 13 1 0.000678490 -0.000087646 0.000538966 14 1 -0.012353607 -0.002318078 0.032365485 15 8 -0.002088043 0.001042634 -0.011164945 16 6 0.002005177 0.009470317 -0.014491501 17 1 -0.002653270 -0.008460283 -0.017685568 18 6 0.001523935 -0.008161142 -0.008957339 19 1 -0.002709286 0.006205413 -0.018242620 20 8 -0.000604962 0.005070094 -0.008015626 21 8 -0.000446029 -0.004819296 -0.005158852 22 6 0.009216075 -0.003868568 -0.023189417 23 6 0.007658329 0.001887150 -0.024196065 ------------------------------------------------------------------- Cartesian Forces: Max 0.033396822 RMS 0.009629255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042117795 RMS 0.006305361 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 7 8 9 Eigenvalues --- -0.06536 0.00900 0.01397 0.01542 0.01765 Eigenvalues --- 0.01984 0.02055 0.02349 0.02527 0.02845 Eigenvalues --- 0.03109 0.03450 0.03759 0.04236 0.04557 Eigenvalues --- 0.04658 0.05115 0.05892 0.05997 0.06414 Eigenvalues --- 0.06459 0.07977 0.09309 0.10447 0.10784 Eigenvalues --- 0.11029 0.11482 0.11564 0.12789 0.13286 Eigenvalues --- 0.14621 0.14903 0.15366 0.17215 0.19070 Eigenvalues --- 0.21110 0.22970 0.23637 0.26290 0.26544 Eigenvalues --- 0.27770 0.30492 0.32706 0.34187 0.35241 Eigenvalues --- 0.35916 0.36211 0.36820 0.37292 0.38701 Eigenvalues --- 0.40089 0.41451 0.42860 0.44773 0.45212 Eigenvalues --- 0.52254 0.52777 0.57411 0.71499 0.73411 Eigenvalues --- 0.85186 1.21674 1.229521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13720 -0.11185 0.00095 0.15654 -0.12951 R6 R7 R8 R9 R10 1 0.00229 0.17780 -0.01051 -0.02868 -0.00492 R11 R12 R13 R14 R15 1 -0.01144 -0.00902 0.00683 0.01079 0.05735 R16 R17 R18 R19 R20 1 0.00534 -0.01321 0.04468 0.00662 0.00283 R21 R22 R23 R24 R25 1 -0.00202 -0.15972 -0.00852 0.00652 0.01361 R26 R27 A1 A2 A3 1 -0.00608 -0.00414 0.03816 -0.05156 0.02032 A4 A5 A6 A7 A8 1 0.04772 -0.05538 0.01832 0.05297 -0.01445 A9 A10 A11 A12 A13 1 0.03095 0.04411 -0.03289 0.01962 0.06216 A14 A15 A16 A17 A18 1 -0.05532 0.04682 0.00675 -0.01864 -0.03479 A19 A20 A21 A22 A23 1 0.05707 0.04124 -0.03812 0.05107 -0.03589 A24 A25 A26 A27 A28 1 -0.00832 -0.00546 0.05727 -0.00836 0.09329 A29 A30 A31 A32 A33 1 -0.04739 0.03797 0.06802 0.01947 -0.05318 A34 A35 A36 A37 A38 1 0.00205 0.04459 -0.04435 -0.02459 0.00698 A39 A40 A41 A42 A43 1 0.01759 -0.00991 0.02081 -0.01195 -0.02235 A44 A45 D1 D2 D3 1 0.01247 0.00989 -0.01626 0.06780 -0.08697 D4 D5 D6 D7 D8 1 -0.00291 -0.03269 -0.21069 0.03298 -0.14502 D9 D10 D11 D12 D13 1 -0.00549 0.25200 -0.08267 0.17482 -0.20907 D14 D15 D16 D17 D18 1 -0.19298 -0.24822 0.04105 0.05714 0.00189 D19 D20 D21 D22 D23 1 0.19739 0.15051 0.15449 0.02357 -0.02330 D24 D25 D26 D27 D28 1 -0.01932 -0.10459 -0.07596 -0.02649 0.02579 D29 D30 D31 D32 D33 1 0.07383 0.10827 -0.06502 -0.01698 0.01746 D34 D35 D36 D37 D38 1 -0.04025 0.00779 0.04223 -0.01469 -0.04481 D39 D40 D41 D42 D43 1 -0.02792 0.06527 -0.00734 0.04475 0.00690 D44 D45 D46 D47 D48 1 0.03007 0.02096 -0.00101 -0.05223 -0.05099 D49 D50 D51 D52 D53 1 0.01258 0.03085 0.03139 0.04074 0.18531 D54 D55 D56 D57 D58 1 -0.17681 -0.03224 -0.23488 -0.21903 -0.22083 D59 D60 D61 D62 D63 1 0.03666 0.05250 0.05071 -0.00340 0.00237 D64 D65 D66 D67 1 0.00175 0.16993 0.17570 0.17508 RFO step: Lambda0=8.941938471D-03 Lambda=-4.00125927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.02122239 RMS(Int)= 0.00030145 Iteration 2 RMS(Cart)= 0.00033106 RMS(Int)= 0.00014444 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64683 0.00513 0.00000 -0.01029 -0.01024 2.63659 R2 2.61743 -0.00195 0.00000 0.00910 0.00913 2.62656 R3 2.07776 0.00010 0.00000 0.00009 0.00009 2.07785 R4 4.33111 0.02555 0.00000 0.08100 0.08101 4.41212 R5 2.62939 -0.00258 0.00000 0.01115 0.01117 2.64056 R6 2.07616 0.00019 0.00000 0.00017 0.00017 2.07633 R7 4.36664 0.02639 0.00000 0.08197 0.08197 4.44861 R8 2.09171 -0.00037 0.00000 -0.00044 -0.00044 2.09127 R9 2.81945 -0.00013 0.00000 0.00268 0.00267 2.82212 R10 2.08852 -0.00015 0.00000 -0.00053 -0.00053 2.08800 R11 2.81090 0.00024 0.00000 0.00134 0.00132 2.81222 R12 2.15993 0.00767 0.00000 -0.00439 -0.00438 2.15555 R13 2.11322 0.00018 0.00000 -0.00005 -0.00005 2.11317 R14 2.87154 0.00049 0.00000 -0.00163 -0.00171 2.86983 R15 3.39417 0.04212 0.00000 0.13047 0.13048 3.52465 R16 2.11543 0.00015 0.00000 -0.00012 -0.00012 2.11531 R17 2.16148 0.00770 0.00000 -0.00484 -0.00488 2.15659 R18 3.40857 0.04081 0.00000 0.12702 0.12699 3.53556 R19 2.66329 0.00483 0.00000 -0.00119 -0.00120 2.66208 R20 2.66992 0.00347 0.00000 0.00084 0.00080 2.67072 R21 2.06082 0.00045 0.00000 -0.00098 -0.00098 2.05984 R22 2.67102 -0.00505 0.00000 0.01296 0.01303 2.68404 R23 2.81653 0.00213 0.00000 0.00014 0.00018 2.81671 R24 2.05716 0.00086 0.00000 -0.00198 -0.00199 2.05517 R25 2.79692 0.00242 0.00000 -0.00098 -0.00097 2.79596 R26 2.30913 0.00582 0.00000 -0.00009 -0.00009 2.30903 R27 2.30645 0.00508 0.00000 0.00025 0.00025 2.30670 A1 2.07044 0.00148 0.00000 -0.00171 -0.00204 2.06841 A2 2.10599 -0.00115 0.00000 0.00346 0.00358 2.10956 A3 2.10109 -0.00017 0.00000 -0.00297 -0.00283 2.09826 A4 2.05671 0.00162 0.00000 -0.00127 -0.00162 2.05509 A5 2.11258 -0.00121 0.00000 0.00303 0.00316 2.11574 A6 2.10449 -0.00023 0.00000 -0.00347 -0.00334 2.10115 A7 2.07294 0.00149 0.00000 -0.00385 -0.00404 2.06891 A8 2.18289 -0.00278 0.00000 -0.01383 -0.01450 2.16839 A9 1.98124 0.00206 0.00000 0.00384 0.00358 1.98482 A10 2.07641 0.00157 0.00000 -0.00100 -0.00104 2.07537 A11 2.19360 -0.00288 0.00000 -0.00981 -0.01040 2.18320 A12 1.99374 0.00164 0.00000 0.00365 0.00358 1.99731 A13 1.80713 0.00009 0.00000 -0.00144 -0.00131 1.80582 A14 1.92897 -0.00137 0.00000 0.00113 0.00123 1.93021 A15 1.98339 0.00218 0.00000 -0.00109 -0.00136 1.98204 A16 1.90133 0.00149 0.00000 -0.00167 -0.00167 1.89965 A17 1.88947 -0.00148 0.00000 0.00094 0.00092 1.89039 A18 1.94653 -0.00082 0.00000 0.00182 0.00187 1.94839 A19 2.15916 0.00129 0.00000 -0.02611 -0.02617 2.13298 A20 1.98337 0.00155 0.00000 -0.00184 -0.00212 1.98125 A21 1.93253 -0.00030 0.00000 0.00104 0.00110 1.93364 A22 1.80340 -0.00112 0.00000 -0.00177 -0.00156 1.80184 A23 1.93661 -0.00114 0.00000 0.00317 0.00326 1.93987 A24 1.91008 0.00013 0.00000 -0.00015 -0.00022 1.90986 A25 1.89133 0.00091 0.00000 -0.00083 -0.00083 1.89050 A26 2.15350 0.00287 0.00000 -0.02015 -0.02028 2.13322 A27 1.88813 -0.00037 0.00000 0.00117 0.00110 1.88923 A28 2.12989 -0.00187 0.00000 -0.00551 -0.00615 2.12374 A29 2.23048 0.00087 0.00000 -0.00953 -0.01007 2.22041 A30 1.86404 0.00216 0.00000 -0.00220 -0.00230 1.86173 A31 2.15467 -0.00238 0.00000 -0.00291 -0.00334 2.15134 A32 1.87351 0.00154 0.00000 -0.00201 -0.00199 1.87152 A33 2.23104 0.00128 0.00000 -0.00394 -0.00435 2.22669 A34 1.43066 0.00454 0.00000 0.00545 0.00548 1.43613 A35 1.65670 -0.00317 0.00000 -0.01264 -0.01266 1.64404 A36 1.60408 0.00222 0.00000 0.00745 0.00745 1.61154 A37 1.89855 -0.00191 0.00000 0.00145 0.00155 1.90010 A38 2.02759 0.00099 0.00000 -0.00031 -0.00033 2.02726 A39 2.35696 0.00088 0.00000 -0.00113 -0.00120 2.35576 A40 1.55178 0.00186 0.00000 0.00307 0.00305 1.55483 A41 1.67251 -0.00465 0.00000 -0.01303 -0.01302 1.65949 A42 1.49977 0.00551 0.00000 0.00844 0.00845 1.50822 A43 1.89981 -0.00131 0.00000 0.00134 0.00138 1.90119 A44 2.01711 0.00060 0.00000 -0.00176 -0.00175 2.01536 A45 2.36616 0.00068 0.00000 0.00045 0.00040 2.36656 D1 0.03853 0.00018 0.00000 0.00255 0.00259 0.04112 D2 3.03397 0.00154 0.00000 -0.01094 -0.01097 3.02300 D3 -2.98934 -0.00134 0.00000 0.01494 0.01502 -2.97432 D4 0.00610 0.00002 0.00000 0.00146 0.00146 0.00756 D5 -3.05562 -0.00022 0.00000 0.01033 0.01039 -3.04523 D6 0.30931 -0.00231 0.00000 0.05044 0.05044 0.35975 D7 -0.02742 0.00123 0.00000 -0.00159 -0.00153 -0.02895 D8 -2.94567 -0.00086 0.00000 0.03851 0.03852 -2.90715 D9 3.09906 -0.00061 0.00000 -0.00509 -0.00522 3.09384 D10 -0.38575 0.00262 0.00000 -0.05419 -0.05412 -0.43988 D11 0.10291 -0.00187 0.00000 0.00776 0.00766 0.11057 D12 2.90129 0.00135 0.00000 -0.04134 -0.04125 2.86004 D13 2.41287 -0.00347 0.00000 0.05144 0.05130 2.46417 D14 -1.83656 -0.00232 0.00000 0.04924 0.04921 -1.78735 D15 0.36722 -0.00284 0.00000 0.05175 0.05167 0.41890 D16 -1.05624 -0.00043 0.00000 0.00348 0.00336 -1.05288 D17 0.97751 0.00071 0.00000 0.00127 0.00127 0.97878 D18 -3.10189 0.00020 0.00000 0.00378 0.00373 -3.09816 D19 -0.30041 0.00188 0.00000 -0.04850 -0.04849 -0.34890 D20 1.89293 0.00132 0.00000 -0.04484 -0.04488 1.84806 D21 -2.36849 0.00164 0.00000 -0.04628 -0.04618 -2.41467 D22 3.05532 -0.00015 0.00000 -0.00962 -0.00960 3.04572 D23 -1.03453 -0.00071 0.00000 -0.00596 -0.00598 -1.04051 D24 0.98724 -0.00038 0.00000 -0.00740 -0.00729 0.97995 D25 -0.66103 -0.00335 0.00000 0.01104 0.01122 -0.64980 D26 -2.71417 -0.00249 0.00000 0.01124 0.01123 -2.70294 D27 1.44935 -0.00149 0.00000 0.00947 0.00940 1.45875 D28 -0.02766 0.00054 0.00000 -0.00202 -0.00206 -0.02972 D29 -2.21883 0.00066 0.00000 -0.00455 -0.00453 -2.22337 D30 1.97803 0.00016 0.00000 -0.00540 -0.00540 1.97264 D31 -2.02481 0.00014 0.00000 -0.00023 -0.00027 -2.02508 D32 2.06720 0.00025 0.00000 -0.00276 -0.00274 2.06446 D33 -0.01912 -0.00025 0.00000 -0.00361 -0.00361 -0.02272 D34 2.16684 -0.00025 0.00000 0.00013 0.00006 2.16690 D35 -0.02433 -0.00013 0.00000 -0.00240 -0.00241 -0.02674 D36 -2.11065 -0.00063 0.00000 -0.00325 -0.00327 -2.11392 D37 -1.88918 -0.00081 0.00000 -0.00314 -0.00305 -1.89223 D38 0.00119 -0.00216 0.00000 0.00009 0.00023 0.00142 D39 2.36651 -0.00135 0.00000 -0.00160 -0.00155 2.36495 D40 0.86544 -0.00012 0.00000 -0.01676 -0.01691 0.84853 D41 -1.25289 -0.00137 0.00000 -0.01354 -0.01346 -1.26635 D42 2.91632 -0.00062 0.00000 -0.01681 -0.01679 2.89953 D43 1.71379 0.00121 0.00000 0.00789 0.00778 1.72157 D44 -0.18580 0.00241 0.00000 0.00643 0.00629 -0.17951 D45 -2.54948 0.00134 0.00000 0.00539 0.00533 -2.54415 D46 1.64691 -0.00418 0.00000 -0.00516 -0.00520 1.64171 D47 0.03254 -0.00257 0.00000 0.00664 0.00663 0.03917 D48 -3.09737 0.00041 0.00000 0.00598 0.00595 -3.09142 D49 -1.68750 0.00617 0.00000 0.00768 0.00769 -1.67980 D50 -0.01571 0.00187 0.00000 -0.00501 -0.00501 -0.02071 D51 3.11280 -0.00080 0.00000 -0.00327 -0.00325 3.10955 D52 -0.09150 0.00027 0.00000 -0.00667 -0.00670 -0.09820 D53 2.83267 0.00248 0.00000 -0.04665 -0.04668 2.78599 D54 -2.89717 -0.00321 0.00000 0.04245 0.04242 -2.85474 D55 0.02700 -0.00100 0.00000 0.00247 0.00245 0.02945 D56 2.01388 -0.00451 0.00000 0.04442 0.04432 2.05820 D57 -2.81758 -0.00085 0.00000 0.04605 0.04594 -2.77164 D58 0.30916 -0.00464 0.00000 0.04691 0.04683 0.35599 D59 -1.48918 -0.00144 0.00000 -0.00728 -0.00724 -1.49642 D60 -0.03746 0.00222 0.00000 -0.00565 -0.00562 -0.04308 D61 3.08929 -0.00157 0.00000 -0.00479 -0.00474 3.08455 D62 1.57744 -0.00023 0.00000 0.00038 0.00036 1.57780 D63 -0.00800 -0.00047 0.00000 0.00144 0.00145 -0.00655 D64 -3.13273 0.00298 0.00000 -0.00078 -0.00079 -3.13352 D65 -1.79404 0.00151 0.00000 -0.04170 -0.04169 -1.83573 D66 2.90370 0.00127 0.00000 -0.04064 -0.04059 2.86311 D67 -0.22103 0.00472 0.00000 -0.04286 -0.04284 -0.26387 Item Value Threshold Converged? Maximum Force 0.042118 0.000450 NO RMS Force 0.006305 0.000300 NO Maximum Displacement 0.078317 0.001800 NO RMS Displacement 0.021254 0.001200 NO Predicted change in Energy=-1.144203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309252 0.683617 0.229339 2 6 0 1.310332 -0.711516 0.244946 3 6 0 0.090517 -1.365226 0.052020 4 6 0 0.096390 1.344426 0.073899 5 1 0 2.252594 1.248421 0.218635 6 1 0 2.250367 -1.280281 0.254045 7 1 0 0.083284 -2.471269 0.016038 8 1 0 0.097056 2.444262 -0.031977 9 6 0 -1.242113 -0.765390 0.359501 10 1 0 -1.901294 -1.129350 -0.497314 11 1 0 -1.643449 -1.170819 1.321277 12 6 0 -1.241302 0.753219 0.349002 13 1 0 -1.669561 1.163838 1.298202 14 1 0 -1.876466 1.127121 -0.522288 15 8 0 -2.094067 -0.165526 -2.444540 16 6 0 0.107503 -0.816170 -1.902341 17 1 0 1.038613 -1.374874 -1.997357 18 6 0 0.079161 0.602518 -1.964579 19 1 0 0.976016 1.215208 -2.019577 20 8 0 -1.891827 2.055578 -2.483206 21 8 0 -1.791417 -2.378170 -2.390108 22 6 0 -1.265074 -1.286619 -2.243549 23 6 0 -1.306371 0.998909 -2.299633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395221 0.000000 3 C 2.390506 1.397322 0.000000 4 C 1.389915 2.393703 2.709747 0.000000 5 H 1.099551 2.174834 3.396099 2.163188 0.000000 6 H 2.177890 1.098745 2.170941 3.400170 2.528950 7 H 3.391431 2.157493 1.106652 3.816157 4.310806 8 H 2.153503 3.392294 3.810420 1.104920 2.477738 9 C 2.937009 2.555582 1.493402 2.514852 4.035871 10 H 3.757989 3.322661 2.079595 3.230571 4.839541 11 H 3.653725 3.177149 2.157648 3.302946 4.716746 12 C 2.554308 2.943997 2.519872 1.488162 3.531222 13 H 3.201000 3.675060 3.323704 2.156412 4.068896 14 H 3.303095 3.758313 3.226553 2.072395 4.196763 15 O 4.410584 4.372799 3.527676 3.663412 5.290104 16 C 2.870125 2.463451 2.030093 2.928109 3.655474 17 H 3.044472 2.354103 2.258080 3.545769 3.642259 18 C 2.516540 2.850345 2.817590 2.169358 3.147606 19 H 2.334793 2.992005 3.425531 2.274441 2.576887 20 O 4.414418 5.035221 4.696697 3.316252 5.012751 21 O 5.084308 4.397965 3.245261 4.846944 6.025921 22 C 4.077273 3.627129 2.667103 3.761189 4.986258 23 C 3.651930 4.030828 3.615343 2.778628 4.366940 6 7 8 9 10 6 H 0.000000 7 H 2.484220 0.000000 8 H 4.311702 4.915785 0.000000 9 C 3.531805 2.187388 3.499785 0.000000 10 H 4.221802 2.450067 4.120757 1.140666 0.000000 11 H 4.038907 2.525159 4.234320 1.118239 1.837247 12 C 4.041769 3.501817 2.189971 1.518646 2.167004 13 H 4.736012 4.234432 2.555347 2.187646 2.921693 14 H 4.840354 4.132654 2.422819 2.182099 2.256746 15 O 5.234419 4.013946 4.175221 2.991372 2.181240 16 C 3.075267 2.533795 3.758827 2.634381 2.471325 17 H 2.558536 2.483646 4.397164 3.335859 3.309602 18 C 3.630614 3.656642 2.669699 3.003045 3.012380 19 H 3.608433 4.304743 2.496738 3.808264 4.011627 20 O 5.981494 5.535309 3.180449 4.057213 3.753349 21 O 4.953072 3.051674 5.690603 3.234678 2.270308 22 C 4.312348 2.885689 4.545978 2.654821 1.865166 23 C 4.936230 4.397228 3.033301 3.191845 2.851627 11 12 13 14 15 11 H 0.000000 12 C 2.192936 0.000000 13 H 2.334917 1.119372 0.000000 14 H 2.955260 1.141219 1.832578 0.000000 15 O 3.923653 3.061891 3.994438 2.326658 0.000000 16 C 3.685556 3.057908 4.161954 3.101138 2.358861 17 H 4.271818 3.902845 4.963867 4.115033 3.387651 18 C 4.112050 2.668143 3.744175 2.485938 2.354394 19 H 4.869911 3.277209 4.243745 3.222777 3.392997 20 O 4.994540 3.184450 3.891485 2.169670 2.230628 21 O 3.905634 4.196540 5.115106 3.972789 2.233910 22 C 3.586720 3.298912 4.325777 3.026992 1.408715 23 C 4.234659 2.660801 3.619879 1.870936 1.413284 16 17 18 19 20 16 C 0.000000 17 H 1.090021 0.000000 18 C 1.420335 2.198113 0.000000 19 H 2.212364 2.590934 1.087549 0.000000 20 O 3.547064 4.537790 2.503029 3.024186 0.000000 21 O 2.506722 3.028188 3.544663 4.550642 4.435862 22 C 1.490541 2.318485 2.335301 3.366272 3.408891 23 C 2.334822 3.350398 1.479556 2.309656 1.221887 21 22 23 21 O 0.000000 22 C 1.220655 0.000000 23 C 3.412934 2.286589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.344762 0.532176 -0.558232 2 6 0 2.224883 -0.857338 -0.519187 3 6 0 1.206021 -1.400561 0.267793 4 6 0 1.482712 1.294619 0.221135 5 1 0 3.020243 1.020217 -1.275556 6 1 0 2.805424 -1.498365 -1.196901 7 1 0 1.069879 -2.498797 0.272237 8 1 0 1.509141 2.395149 0.126343 9 6 0 0.600026 -0.715264 1.448211 10 1 0 -0.507231 -0.977287 1.367939 11 1 0 1.003782 -1.140907 2.400192 12 6 0 0.736633 0.796707 1.408601 13 1 0 1.190409 1.186099 2.354886 14 1 0 -0.295396 1.267974 1.285297 15 8 0 -1.982422 0.106393 0.181660 16 6 0 -0.173655 -0.745901 -1.069813 17 1 0 0.325005 -1.370374 -1.811106 18 6 0 -0.104179 0.671827 -1.120515 19 1 0 0.512092 1.213693 -1.834207 20 8 0 -1.665583 2.303174 -0.040756 21 8 0 -1.949689 -2.122830 0.040784 22 6 0 -1.386649 -1.086321 -0.273274 23 6 0 -1.239186 1.194841 -0.328491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389396 0.9590562 0.7143835 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.9083195011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.665589 Diff= 0.933D+01 RMSDP= 0.188D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 0.635422 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.258066 Diff=-0.893D+00 RMSDP= 0.241D-02. It= 4 PL= 0.405D-02 DiagD=F ESCF= -0.395110 Diff=-0.137D+00 RMSDP= 0.341D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -0.357340 Diff= 0.378D-01 RMSDP= 0.173D-03. It= 6 PL= 0.655D-03 DiagD=F ESCF= -0.357947 Diff=-0.607D-03 RMSDP= 0.215D-03. It= 7 PL= 0.169D-03 DiagD=F ESCF= -0.358539 Diff=-0.593D-03 RMSDP= 0.546D-04. It= 8 PL= 0.996D-04 DiagD=F ESCF= -0.358347 Diff= 0.193D-03 RMSDP= 0.414D-04. 3-point extrapolation. It= 9 PL= 0.805D-04 DiagD=F ESCF= -0.358374 Diff=-0.270D-04 RMSDP= 0.106D-03. It= 10 PL= 0.311D-03 DiagD=F ESCF= -0.358386 Diff=-0.122D-04 RMSDP= 0.475D-04. It= 11 PL= 0.852D-04 DiagD=F ESCF= -0.358361 Diff= 0.244D-04 RMSDP= 0.364D-04. It= 12 PL= 0.680D-04 DiagD=F ESCF= -0.358382 Diff=-0.208D-04 RMSDP= 0.121D-03. It= 13 PL= 0.117D-04 DiagD=F ESCF= -0.358512 Diff=-0.129D-03 RMSDP= 0.104D-05. It= 14 PL= 0.563D-05 DiagD=F ESCF= -0.358412 Diff= 0.100D-03 RMSDP= 0.818D-06. It= 15 PL= 0.253D-05 DiagD=F ESCF= -0.358412 Diff=-0.116D-07 RMSDP= 0.645D-06. It= 16 PL= 0.105D-05 DiagD=F ESCF= -0.358412 Diff=-0.590D-08 RMSDP= 0.206D-06. It= 17 PL= 0.632D-06 DiagD=F ESCF= -0.358412 Diff= 0.817D-09 RMSDP= 0.146D-06. It= 18 PL= 0.447D-06 DiagD=F ESCF= -0.358412 Diff=-0.295D-09 RMSDP= 0.292D-06. It= 19 PL= 0.156D-06 DiagD=F ESCF= -0.358412 Diff=-0.889D-09 RMSDP= 0.389D-07. Energy= -0.013171644831 NIter= 20. Dipole moment= 2.093718 -0.142947 -0.528775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001939978 -0.003985501 0.016529181 2 6 0.000739278 0.005752016 0.015274049 3 6 0.000808672 -0.005090353 0.006533551 4 6 0.000664043 0.003400118 0.002364139 5 1 0.000300616 -0.000311951 0.001147886 6 1 0.000322777 0.000279298 0.001312165 7 1 0.000116324 0.000352631 -0.001893189 8 1 -0.000112518 -0.000306047 -0.001506790 9 6 0.003237001 0.001438397 -0.000809022 10 1 -0.012156929 0.001322710 0.027590406 11 1 0.000530017 0.000795778 0.000720571 12 6 0.004149506 -0.000009682 0.001651878 13 1 0.000822668 -0.000293972 0.000649309 14 1 -0.011584920 -0.001931095 0.026678448 15 8 -0.001060906 0.000746203 -0.007802244 16 6 0.000470538 0.006575710 -0.004945384 17 1 -0.002035538 -0.008061438 -0.016062542 18 6 -0.000143647 -0.005227529 -0.000705607 19 1 -0.002044187 0.006004947 -0.016804751 20 8 -0.000213738 0.003457313 -0.005149721 21 8 -0.000250345 -0.003174442 -0.003179466 22 6 0.008387403 -0.002958131 -0.020409904 23 6 0.007113907 0.001225018 -0.021182964 ------------------------------------------------------------------- Cartesian Forces: Max 0.027590406 RMS 0.007908636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031104809 RMS 0.004557892 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 8 9 10 Eigenvalues --- -0.07350 0.00895 0.01396 0.01527 0.01765 Eigenvalues --- 0.01989 0.02057 0.02344 0.02521 0.02855 Eigenvalues --- 0.03103 0.03449 0.03760 0.04180 0.04369 Eigenvalues --- 0.04596 0.05081 0.05885 0.05981 0.06415 Eigenvalues --- 0.06456 0.07958 0.09132 0.10376 0.10617 Eigenvalues --- 0.10914 0.11421 0.11540 0.12780 0.13271 Eigenvalues --- 0.14592 0.14817 0.15330 0.17080 0.19017 Eigenvalues --- 0.21035 0.22879 0.23601 0.26248 0.26476 Eigenvalues --- 0.27712 0.30463 0.32698 0.34175 0.35235 Eigenvalues --- 0.35903 0.36204 0.36803 0.37231 0.38686 Eigenvalues --- 0.40071 0.41427 0.42685 0.44696 0.45125 Eigenvalues --- 0.52157 0.52745 0.57309 0.71305 0.73282 Eigenvalues --- 0.85121 1.21661 1.229471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14383 -0.11587 0.00069 0.14066 -0.13365 R6 R7 R8 R9 R10 1 0.00195 0.16240 -0.01002 -0.02949 -0.00439 R11 R12 R13 R14 R15 1 -0.01135 -0.00579 0.00602 0.01010 0.02905 R16 R17 R18 R19 R20 1 0.00448 -0.01092 0.01736 0.00807 0.00516 R21 R22 R23 R24 R25 1 -0.00634 -0.16311 -0.00899 0.00252 0.01324 R26 R27 A1 A2 A3 1 -0.00620 -0.00428 0.03922 -0.05061 0.01890 A4 A5 A6 A7 A8 1 0.04745 -0.05377 0.01765 0.05261 -0.00403 A9 A10 A11 A12 A13 1 0.03237 0.04323 -0.02447 0.01891 0.05298 A14 A15 A16 A17 A18 1 -0.05337 0.04824 0.01173 -0.01952 -0.03355 A19 A20 A21 A22 A23 1 0.06873 0.04235 -0.03561 0.04268 -0.03528 A24 A25 A26 A27 A28 1 -0.00915 -0.00064 0.06839 -0.00699 0.08479 A29 A30 A31 A32 A33 1 -0.02752 0.04039 0.06078 0.02036 -0.03887 A34 A35 A36 A37 A38 1 0.00029 0.04697 -0.04650 -0.02702 0.00785 A39 A40 A41 A42 A43 1 0.01917 -0.01095 0.02360 -0.01622 -0.02418 A44 A45 D1 D2 D3 1 0.01197 0.01225 -0.01583 0.06626 -0.08524 D4 D5 D6 D7 D8 1 -0.00315 -0.03230 -0.21408 0.03145 -0.15034 D9 D10 D11 D12 D13 1 -0.00478 0.25253 -0.07929 0.17802 -0.21529 D14 D15 D16 D17 D18 1 -0.19737 -0.24819 0.03563 0.05355 0.00273 D19 D20 D21 D22 D23 1 0.20061 0.15752 0.16379 0.02235 -0.02075 D24 D25 D26 D27 D28 1 -0.01447 -0.10339 -0.07444 -0.02894 0.02533 D29 D30 D31 D32 D33 1 0.06855 0.09729 -0.05441 -0.01119 0.01755 D34 D35 D36 D37 D38 1 -0.03587 0.00735 0.03610 -0.01472 -0.04755 D39 D40 D41 D42 D43 1 -0.02872 0.06597 -0.00268 0.04624 0.00411 D44 D45 D46 D47 D48 1 0.02903 0.01773 -0.00058 -0.05403 -0.05383 D49 D50 D51 D52 D53 1 0.01184 0.03270 0.03570 0.03928 0.18971 D54 D55 D56 D57 D58 1 -0.18210 -0.03166 -0.23349 -0.21834 -0.21882 D59 D60 D61 D62 D63 1 0.03798 0.05313 0.05266 -0.00479 0.00097 D64 D65 D66 D67 1 -0.00281 0.17402 0.17978 0.17600 RFO step: Lambda0=1.727906934D-03 Lambda=-2.94455720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.02283501 RMS(Int)= 0.00027628 Iteration 2 RMS(Cart)= 0.00031976 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 0.00144 0.00000 -0.00338 -0.00336 2.63323 R2 2.62656 0.00015 0.00000 0.00218 0.00219 2.62875 R3 2.07785 0.00009 0.00000 0.00033 0.00033 2.07818 R4 4.41212 0.01869 0.00000 0.10393 0.10391 4.51603 R5 2.64056 -0.00016 0.00000 0.00271 0.00272 2.64327 R6 2.07633 0.00014 0.00000 0.00057 0.00057 2.07690 R7 4.44861 0.01928 0.00000 0.10379 0.10382 4.55243 R8 2.09127 -0.00029 0.00000 -0.00154 -0.00154 2.08973 R9 2.82212 0.00045 0.00000 0.00053 0.00053 2.82265 R10 2.08800 -0.00016 0.00000 -0.00125 -0.00125 2.08675 R11 2.81222 0.00049 0.00000 0.00007 0.00005 2.81227 R12 2.15555 0.00432 0.00000 -0.00869 -0.00867 2.14687 R13 2.11317 0.00014 0.00000 0.00160 0.00160 2.11477 R14 2.86983 0.00051 0.00000 -0.00038 -0.00045 2.86938 R15 3.52465 0.03110 0.00000 0.14506 0.14509 3.66974 R16 2.11531 0.00013 0.00000 0.00136 0.00136 2.11666 R17 2.15659 0.00456 0.00000 -0.00897 -0.00903 2.14756 R18 3.53556 0.03029 0.00000 0.14035 0.14031 3.67587 R19 2.66208 0.00284 0.00000 -0.00122 -0.00119 2.66089 R20 2.67072 0.00188 0.00000 -0.00008 -0.00008 2.67064 R21 2.05984 0.00131 0.00000 0.00137 0.00136 2.06120 R22 2.68404 -0.00152 0.00000 0.00126 0.00130 2.68534 R23 2.81671 0.00078 0.00000 0.00025 0.00026 2.81697 R24 2.05517 0.00144 0.00000 0.00047 0.00047 2.05564 R25 2.79596 0.00109 0.00000 0.00156 0.00157 2.79753 R26 2.30903 0.00387 0.00000 -0.00078 -0.00078 2.30826 R27 2.30670 0.00333 0.00000 -0.00021 -0.00021 2.30649 A1 2.06841 0.00109 0.00000 0.00201 0.00181 2.07022 A2 2.10956 -0.00104 0.00000 -0.00248 -0.00239 2.10717 A3 2.09826 0.00004 0.00000 -0.00013 -0.00004 2.09822 A4 2.05509 0.00142 0.00000 0.00413 0.00396 2.05904 A5 2.11574 -0.00118 0.00000 -0.00349 -0.00341 2.11233 A6 2.10115 -0.00011 0.00000 -0.00108 -0.00099 2.10016 A7 2.06891 0.00121 0.00000 0.00310 0.00309 2.07199 A8 2.16839 -0.00245 0.00000 -0.01839 -0.01865 2.14974 A9 1.98482 0.00151 0.00000 0.00718 0.00714 1.99196 A10 2.07537 0.00118 0.00000 0.00408 0.00407 2.07944 A11 2.18320 -0.00238 0.00000 -0.01604 -0.01636 2.16684 A12 1.99731 0.00122 0.00000 0.00602 0.00599 2.00330 A13 1.80582 0.00107 0.00000 0.01228 0.01236 1.81817 A14 1.93021 -0.00120 0.00000 -0.00619 -0.00616 1.92405 A15 1.98204 0.00137 0.00000 0.00318 0.00304 1.98508 A16 1.89965 0.00043 0.00000 -0.00541 -0.00537 1.89428 A17 1.89039 -0.00094 0.00000 0.00061 0.00048 1.89088 A18 1.94839 -0.00062 0.00000 -0.00356 -0.00352 1.94488 A19 2.13298 -0.00077 0.00000 -0.03295 -0.03299 2.09999 A20 1.98125 0.00111 0.00000 0.00200 0.00185 1.98309 A21 1.93364 -0.00059 0.00000 -0.00503 -0.00499 1.92864 A22 1.80184 0.00011 0.00000 0.01081 0.01096 1.81280 A23 1.93987 -0.00076 0.00000 -0.00161 -0.00154 1.93833 A24 1.90986 0.00005 0.00000 -0.00075 -0.00093 1.90893 A25 1.89050 0.00013 0.00000 -0.00491 -0.00488 1.88562 A26 2.13322 0.00036 0.00000 -0.02784 -0.02800 2.10522 A27 1.88923 -0.00008 0.00000 0.00011 0.00008 1.88932 A28 2.12374 0.00083 0.00000 0.01390 0.01350 2.13724 A29 2.22041 -0.00155 0.00000 -0.02584 -0.02590 2.19451 A30 1.86173 0.00106 0.00000 0.00039 0.00038 1.86211 A31 2.15134 0.00034 0.00000 0.01124 0.01086 2.16219 A32 1.87152 0.00069 0.00000 -0.00137 -0.00138 1.87014 A33 2.22669 -0.00106 0.00000 -0.01856 -0.01877 2.20792 A34 1.43613 0.00342 0.00000 0.00468 0.00469 1.44083 A35 1.64404 -0.00298 0.00000 -0.00799 -0.00801 1.63603 A36 1.61154 0.00184 0.00000 0.00277 0.00275 1.61429 A37 1.90010 -0.00098 0.00000 0.00026 0.00029 1.90038 A38 2.02726 0.00052 0.00000 0.00046 0.00046 2.02772 A39 2.35576 0.00043 0.00000 -0.00070 -0.00073 2.35503 A40 1.55483 0.00156 0.00000 0.00109 0.00098 1.55581 A41 1.65949 -0.00397 0.00000 -0.01041 -0.01037 1.64912 A42 1.50822 0.00419 0.00000 0.00758 0.00759 1.51580 A43 1.90119 -0.00064 0.00000 0.00050 0.00052 1.90171 A44 2.01536 0.00032 0.00000 0.00045 0.00047 2.01582 A45 2.36656 0.00029 0.00000 -0.00092 -0.00097 2.36560 D1 0.04112 0.00007 0.00000 -0.00092 -0.00093 0.04019 D2 3.02300 0.00098 0.00000 -0.00409 -0.00412 3.01888 D3 -2.97432 -0.00085 0.00000 0.00453 0.00454 -2.96978 D4 0.00756 0.00006 0.00000 0.00136 0.00136 0.00892 D5 -3.04523 -0.00003 0.00000 0.00955 0.00960 -3.03563 D6 0.35975 -0.00036 0.00000 0.03661 0.03663 0.39638 D7 -0.02895 0.00080 0.00000 0.00396 0.00398 -0.02497 D8 -2.90715 0.00047 0.00000 0.03102 0.03101 -2.87614 D9 3.09384 -0.00048 0.00000 -0.00884 -0.00889 3.08496 D10 -0.43988 0.00073 0.00000 -0.03198 -0.03198 -0.47186 D11 0.11057 -0.00128 0.00000 -0.00546 -0.00549 0.10508 D12 2.86004 -0.00006 0.00000 -0.02860 -0.02859 2.83145 D13 2.46417 -0.00079 0.00000 0.03945 0.03939 2.50357 D14 -1.78735 -0.00026 0.00000 0.03698 0.03697 -1.75038 D15 0.41890 -0.00099 0.00000 0.02962 0.02960 0.44850 D16 -1.05288 0.00036 0.00000 0.01682 0.01677 -1.03611 D17 0.97878 0.00090 0.00000 0.01434 0.01434 0.99313 D18 -3.09816 0.00016 0.00000 0.00699 0.00697 -3.09118 D19 -0.34890 0.00016 0.00000 -0.03546 -0.03545 -0.38436 D20 1.84806 -0.00047 0.00000 -0.04014 -0.04012 1.80793 D21 -2.41467 -0.00052 0.00000 -0.04228 -0.04216 -2.45683 D22 3.04572 -0.00018 0.00000 -0.00939 -0.00941 3.03631 D23 -1.04051 -0.00081 0.00000 -0.01407 -0.01408 -1.05458 D24 0.97995 -0.00087 0.00000 -0.01621 -0.01611 0.96384 D25 -0.64980 -0.00202 0.00000 -0.00029 -0.00025 -0.65005 D26 -2.70294 -0.00138 0.00000 0.00298 0.00297 -2.69997 D27 1.45875 -0.00031 0.00000 0.01016 0.01013 1.46888 D28 -0.02972 0.00039 0.00000 0.00201 0.00202 -0.02770 D29 -2.22337 0.00093 0.00000 0.00851 0.00853 -2.21484 D30 1.97264 0.00121 0.00000 0.01610 0.01613 1.98877 D31 -2.02508 -0.00110 0.00000 -0.01521 -0.01521 -2.04029 D32 2.06446 -0.00056 0.00000 -0.00871 -0.00870 2.05576 D33 -0.02272 -0.00028 0.00000 -0.00112 -0.00111 -0.02383 D34 2.16690 -0.00064 0.00000 -0.00676 -0.00677 2.16013 D35 -0.02674 -0.00010 0.00000 -0.00026 -0.00026 -0.02700 D36 -2.11392 0.00018 0.00000 0.00733 0.00734 -2.10659 D37 -1.89223 -0.00070 0.00000 -0.00411 -0.00406 -1.89629 D38 0.00142 -0.00123 0.00000 -0.00275 -0.00270 -0.00128 D39 2.36495 -0.00092 0.00000 -0.00412 -0.00409 2.36086 D40 0.84853 -0.00028 0.00000 -0.01231 -0.01237 0.83615 D41 -1.26635 -0.00166 0.00000 -0.02028 -0.02021 -1.28656 D42 2.89953 -0.00085 0.00000 -0.01484 -0.01480 2.88473 D43 1.72157 0.00123 0.00000 0.01192 0.01181 1.73338 D44 -0.17951 0.00179 0.00000 0.01147 0.01133 -0.16818 D45 -2.54415 0.00124 0.00000 0.01193 0.01186 -2.53229 D46 1.64171 -0.00319 0.00000 -0.00327 -0.00334 1.63837 D47 0.03917 -0.00129 0.00000 0.00369 0.00363 0.04280 D48 -3.09142 0.00048 0.00000 0.00209 0.00201 -3.08942 D49 -1.67980 0.00452 0.00000 0.00621 0.00626 -1.67355 D50 -0.02071 0.00084 0.00000 -0.00441 -0.00437 -0.02508 D51 3.10955 -0.00086 0.00000 -0.00270 -0.00260 3.10694 D52 -0.09820 0.00006 0.00000 0.00059 0.00059 -0.09761 D53 2.78599 -0.00022 0.00000 -0.03519 -0.03564 2.75036 D54 -2.85474 -0.00037 0.00000 0.03462 0.03505 -2.81969 D55 0.02945 -0.00065 0.00000 -0.00116 -0.00117 0.02827 D56 2.05820 -0.00257 0.00000 0.02062 0.02042 2.07862 D57 -2.77164 0.00001 0.00000 0.02290 0.02270 -2.74895 D58 0.35599 -0.00225 0.00000 0.02493 0.02477 0.38076 D59 -1.49642 -0.00136 0.00000 -0.00381 -0.00377 -1.50019 D60 -0.04308 0.00122 0.00000 -0.00153 -0.00149 -0.04457 D61 3.08455 -0.00104 0.00000 0.00050 0.00058 3.08514 D62 1.57780 0.00016 0.00000 0.00107 0.00094 1.57874 D63 -0.00655 -0.00007 0.00000 0.00345 0.00343 -0.00312 D64 -3.13352 0.00213 0.00000 0.00122 0.00114 -3.13238 D65 -1.83573 0.00015 0.00000 -0.03078 -0.03068 -1.86641 D66 2.86311 -0.00008 0.00000 -0.02841 -0.02819 2.83492 D67 -0.26387 0.00211 0.00000 -0.03063 -0.03048 -0.29435 Item Value Threshold Converged? Maximum Force 0.031105 0.000450 NO RMS Force 0.004558 0.000300 NO Maximum Displacement 0.084376 0.001800 NO RMS Displacement 0.022820 0.001200 NO Predicted change in Energy=-1.119920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303355 0.682283 0.247082 2 6 0 1.302702 -0.711065 0.263392 3 6 0 0.087124 -1.369174 0.049398 4 6 0 0.094489 1.347014 0.068590 5 1 0 2.248869 1.243886 0.248650 6 1 0 2.244085 -1.277783 0.286538 7 1 0 0.081652 -2.474133 0.005621 8 1 0 0.096610 2.445197 -0.047066 9 6 0 -1.238534 -0.764492 0.378150 10 1 0 -1.923368 -1.127013 -0.452664 11 1 0 -1.616683 -1.166468 1.351688 12 6 0 -1.237188 0.753881 0.367806 13 1 0 -1.642081 1.163258 1.328574 14 1 0 -1.897451 1.125696 -0.479130 15 8 0 -2.088817 -0.167285 -2.476672 16 6 0 0.109075 -0.814371 -1.916258 17 1 0 1.030426 -1.386392 -2.032971 18 6 0 0.079769 0.605022 -1.977600 19 1 0 0.968679 1.227171 -2.055554 20 8 0 -1.888601 2.053924 -2.516989 21 8 0 -1.782360 -2.379079 -2.422290 22 6 0 -1.259690 -1.286579 -2.270689 23 6 0 -1.303919 0.998406 -2.327172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393444 0.000000 3 C 2.393068 1.398760 0.000000 4 C 1.391072 2.394455 2.716266 0.000000 5 H 1.099726 2.171930 3.397194 2.164350 0.000000 6 H 2.174486 1.099048 2.171881 3.399679 2.521958 7 H 3.393202 2.160050 1.105839 3.821687 4.310401 8 H 2.156530 3.393086 3.815603 1.104259 2.482502 9 C 2.927719 2.544387 1.493683 2.516195 4.026454 10 H 3.764962 3.330657 2.086334 3.234852 4.849801 11 H 3.628313 3.148744 2.154067 3.300309 4.687109 12 C 2.544417 2.933941 2.522409 1.488187 3.522343 13 H 3.174358 3.649582 3.322598 2.153370 4.038840 14 H 3.311972 3.763776 3.231449 2.077693 4.211366 15 O 4.432542 4.393865 3.544050 3.679441 5.313596 16 C 2.889000 2.487226 2.042570 2.934522 3.674503 17 H 3.090720 2.409042 2.286127 3.572680 3.689005 18 C 2.540146 2.872228 2.829528 2.176618 3.173221 19 H 2.389779 3.040698 3.456729 2.300122 2.636005 20 O 4.439603 5.055700 4.712477 3.334305 5.042181 21 O 5.100894 4.417325 3.259466 4.859096 6.042400 22 C 4.096924 3.649471 2.683940 3.773836 5.006027 23 C 3.677580 4.053120 3.631600 2.795845 4.395159 6 7 8 9 10 6 H 0.000000 7 H 2.487224 0.000000 8 H 4.310861 4.919635 0.000000 9 C 3.521433 2.191926 3.502217 0.000000 10 H 4.235188 2.458630 4.123774 1.136077 0.000000 11 H 4.006552 2.531051 4.235093 1.119087 1.830655 12 C 4.031566 3.505793 2.193556 1.518409 2.163742 13 H 4.706039 4.236988 2.561015 2.186865 2.915009 14 H 4.849256 4.136496 2.429824 2.177594 2.253014 15 O 5.257620 4.024209 4.183795 3.038034 2.246122 16 C 3.102471 2.539524 3.757502 2.661362 2.524020 17 H 2.620092 2.497841 4.415530 3.368745 3.359992 18 C 3.654523 3.662563 2.667113 3.027054 3.055804 19 H 3.658804 4.328385 2.505617 3.842061 4.058988 20 O 6.003260 5.545156 3.192911 4.092419 3.792231 21 O 4.976229 3.062405 5.696126 3.277971 2.338156 22 C 4.337732 2.896734 4.550847 2.699883 1.941944 23 C 4.959924 4.406841 3.041968 3.229683 2.900845 11 12 13 14 15 11 H 0.000000 12 C 2.190840 0.000000 13 H 2.329980 1.120090 0.000000 14 H 2.946989 1.136440 1.826039 0.000000 15 O 3.984673 3.108839 4.055838 2.387173 0.000000 16 C 3.712369 3.080388 4.184077 3.139322 2.358710 17 H 4.302495 3.935298 4.994296 4.159023 3.378279 18 C 4.135249 2.693969 3.769242 2.534939 2.355482 19 H 4.901317 3.310971 4.274632 3.272631 3.386758 20 O 5.040985 3.230557 3.955049 2.239320 2.230579 21 O 3.967465 4.230518 5.161086 4.009060 2.233585 22 C 3.641907 3.335512 4.370655 3.071725 1.408084 23 C 4.280013 2.706871 3.675052 1.945184 1.413241 16 17 18 19 20 16 C 0.000000 17 H 1.090742 0.000000 18 C 1.421020 2.207384 0.000000 19 H 2.219509 2.614390 1.087800 0.000000 20 O 3.546647 4.537705 2.502946 3.010066 0.000000 21 O 2.506373 3.008116 3.545438 4.550577 4.435287 22 C 1.490677 2.304583 2.336281 3.366134 3.408102 23 C 2.334858 3.350072 1.480387 2.300177 1.221476 21 22 23 21 O 0.000000 22 C 1.220542 0.000000 23 C 3.412529 2.286111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.346666 0.539542 -0.578559 2 6 0 2.232187 -0.848584 -0.537524 3 6 0 1.216698 -1.400182 0.250545 4 6 0 1.482137 1.302602 0.199523 5 1 0 3.017235 1.027021 -1.301124 6 1 0 2.813978 -1.485379 -1.218639 7 1 0 1.080085 -2.497550 0.249491 8 1 0 1.496219 2.402122 0.098314 9 6 0 0.651236 -0.715572 1.451648 10 1 0 -0.453480 -0.979609 1.428005 11 1 0 1.098507 -1.139955 2.385566 12 6 0 0.781982 0.796661 1.411343 13 1 0 1.275715 1.182822 2.339626 14 1 0 -0.252204 1.262782 1.342887 15 8 0 -1.994610 0.098226 0.199896 16 6 0 -0.194736 -0.742867 -1.071531 17 1 0 0.268448 -1.375840 -1.829505 18 6 0 -0.131308 0.675902 -1.120215 19 1 0 0.448006 1.232263 -1.853813 20 8 0 -1.692577 2.296806 -0.024839 21 8 0 -1.953800 -2.130108 0.052371 22 6 0 -1.399036 -1.090156 -0.264581 23 6 0 -1.263260 1.191309 -0.317354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354364 0.9458806 0.7077747 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.3356375247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.331662 Diff= 0.900D+01 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 0.317485 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.573744 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.410D-02 DiagD=F ESCF= -0.708941 Diff=-0.135D+00 RMSDP= 0.298D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -0.671134 Diff= 0.378D-01 RMSDP= 0.116D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -0.671485 Diff=-0.351D-03 RMSDP= 0.108D-03. It= 7 PL= 0.983D-04 DiagD=F ESCF= -0.671678 Diff=-0.193D-03 RMSDP= 0.866D-05. It= 8 PL= 0.480D-04 DiagD=F ESCF= -0.671588 Diff= 0.902D-04 RMSDP= 0.450D-05. It= 9 PL= 0.233D-04 DiagD=F ESCF= -0.671588 Diff=-0.370D-06 RMSDP= 0.538D-05. It= 10 PL= 0.105D-04 DiagD=F ESCF= -0.671589 Diff=-0.376D-06 RMSDP= 0.138D-05. It= 11 PL= 0.593D-05 DiagD=F ESCF= -0.671589 Diff= 0.112D-06 RMSDP= 0.101D-05. It= 12 PL= 0.360D-05 DiagD=F ESCF= -0.671589 Diff=-0.167D-07 RMSDP= 0.224D-05. It= 13 PL= 0.547D-06 DiagD=F ESCF= -0.671589 Diff=-0.503D-07 RMSDP= 0.219D-06. It= 14 PL= 0.444D-06 DiagD=F ESCF= -0.671589 Diff= 0.298D-07 RMSDP= 0.166D-06. It= 15 PL= 0.280D-06 DiagD=F ESCF= -0.671589 Diff=-0.487D-09 RMSDP= 0.339D-06. It= 16 PL= 0.989D-07 DiagD=F ESCF= -0.671589 Diff=-0.111D-08 RMSDP= 0.476D-07. Energy= -0.024680916658 NIter= 17. Dipole moment= 2.100543 -0.131532 -0.556149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001471584 -0.002189423 0.013149846 2 6 0.000316510 0.003239946 0.011611365 3 6 0.001456279 -0.002108057 0.005476761 4 6 0.001015711 0.001179733 0.001188884 5 1 0.000213000 -0.000211325 0.001013798 6 1 0.000207774 0.000180341 0.001131172 7 1 -0.000084406 0.000379895 -0.002140339 8 1 -0.000186638 -0.000333176 -0.001671409 9 6 0.002874674 0.000247707 -0.001896315 10 1 -0.010713750 0.000716909 0.021345063 11 1 0.000632750 0.000812940 0.000735528 12 6 0.003812516 0.000655768 0.000329736 13 1 0.000948427 -0.000418127 0.000708635 14 1 -0.010536144 -0.001174689 0.020582325 15 8 -0.000867999 0.000689404 -0.005563484 16 6 0.000305026 0.005577638 -0.002561904 17 1 -0.001825354 -0.006059859 -0.012626995 18 6 -0.000495044 -0.004810797 0.001823236 19 1 -0.001727959 0.004670680 -0.013750192 20 8 -0.000162525 0.002569867 -0.003276306 21 8 -0.000219333 -0.002253558 -0.001962217 22 6 0.007286310 -0.001821276 -0.016454459 23 6 0.006278592 0.000459459 -0.017192730 ------------------------------------------------------------------- Cartesian Forces: Max 0.021345063 RMS 0.006268961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023397619 RMS 0.003411318 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 9 10 11 Eigenvalues --- -0.07144 0.00892 0.01396 0.01502 0.01765 Eigenvalues --- 0.01979 0.02059 0.02338 0.02518 0.02822 Eigenvalues --- 0.03099 0.03448 0.03524 0.03885 0.04273 Eigenvalues --- 0.04585 0.05054 0.05882 0.05974 0.06406 Eigenvalues --- 0.06453 0.07939 0.08974 0.10334 0.10503 Eigenvalues --- 0.10826 0.11384 0.11531 0.12752 0.13262 Eigenvalues --- 0.14531 0.14742 0.15062 0.16986 0.18981 Eigenvalues --- 0.20978 0.22803 0.23533 0.26195 0.26386 Eigenvalues --- 0.27665 0.30435 0.32691 0.34150 0.35231 Eigenvalues --- 0.35895 0.36180 0.36790 0.37173 0.38536 Eigenvalues --- 0.40048 0.41414 0.42663 0.44633 0.45066 Eigenvalues --- 0.52073 0.52585 0.57228 0.71168 0.73209 Eigenvalues --- 0.85071 1.21624 1.229351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14428 -0.11683 0.00075 0.15501 -0.13450 R6 R7 R8 R9 R10 1 0.00205 0.17647 -0.01030 -0.02954 -0.00461 R11 R12 R13 R14 R15 1 -0.01140 -0.00798 0.00644 0.01041 0.04270 R16 R17 R18 R19 R20 1 0.00482 -0.01322 0.03108 0.00801 0.00557 R21 R22 R23 R24 R25 1 -0.00666 -0.16438 -0.00896 0.00186 0.01399 R26 R27 A1 A2 A3 1 -0.00659 -0.00451 0.04214 -0.05256 0.01824 A4 A5 A6 A7 A8 1 0.05064 -0.05588 0.01694 0.05475 -0.00312 A9 A10 A11 A12 A13 1 0.03522 0.04479 -0.02369 0.02050 0.05423 A14 A15 A16 A17 A18 1 -0.05544 0.05082 0.01121 -0.02017 -0.03497 A19 A20 A21 A22 A23 1 0.06583 0.04481 -0.03697 0.04317 -0.03661 A24 A25 A26 A27 A28 1 -0.00982 -0.00088 0.06585 -0.00614 0.09202 A29 A30 A31 A32 A33 1 -0.02827 0.04157 0.06583 0.02014 -0.03884 A34 A35 A36 A37 A38 1 -0.00001 0.04739 -0.04727 -0.02801 0.00832 A39 A40 A41 A42 A43 1 0.01969 -0.01201 0.02355 -0.01674 -0.02483 A44 A45 D1 D2 D3 1 0.01220 0.01269 -0.01701 0.06605 -0.08618 D4 D5 D6 D7 D8 1 -0.00312 -0.03094 -0.21064 0.03234 -0.14735 D9 D10 D11 D12 D13 1 -0.00601 0.25042 -0.08136 0.17507 -0.21011 D14 D15 D16 D17 D18 1 -0.19372 -0.24615 0.04048 0.05687 0.00444 D19 D20 D21 D22 D23 1 0.19727 0.15316 0.15840 0.02054 -0.02357 D24 D25 D26 D27 D28 1 -0.01833 -0.10593 -0.07492 -0.02733 0.02655 D29 D30 D31 D32 D33 1 0.07076 0.10071 -0.05662 -0.01241 0.01754 D34 D35 D36 D37 D38 1 -0.03657 0.00764 0.03759 -0.01619 -0.04994 D39 D40 D41 D42 D43 1 -0.03045 0.06583 -0.00623 0.04454 0.00670 D44 D45 D46 D47 D48 1 0.03228 0.02046 -0.00004 -0.05388 -0.05427 D49 D50 D51 D52 D53 1 0.01161 0.03210 0.03651 0.04203 0.18975 D54 D55 D56 D57 D58 1 -0.18009 -0.03237 -0.23136 -0.21614 -0.21583 D59 D60 D61 D62 D63 1 0.03828 0.05350 0.05381 -0.00483 0.00184 D64 D65 D66 D67 1 -0.00375 0.17106 0.17773 0.17213 RFO step: Lambda0=9.858222088D-04 Lambda=-2.24208948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02257418 RMS(Int)= 0.00027725 Iteration 2 RMS(Cart)= 0.00034933 RMS(Int)= 0.00010264 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 0.00109 0.00000 -0.00161 -0.00160 2.63163 R2 2.62875 -0.00009 0.00000 0.00127 0.00128 2.63003 R3 2.07818 0.00008 0.00000 0.00016 0.00016 2.07834 R4 4.51603 0.01394 0.00000 0.10184 0.10178 4.61781 R5 2.64327 -0.00072 0.00000 0.00079 0.00080 2.64407 R6 2.07690 0.00011 0.00000 0.00039 0.00039 2.07729 R7 4.55243 0.01424 0.00000 0.09751 0.09755 4.64998 R8 2.08973 -0.00029 0.00000 -0.00112 -0.00112 2.08861 R9 2.82265 0.00030 0.00000 -0.00046 -0.00045 2.82220 R10 2.08675 -0.00016 0.00000 -0.00087 -0.00087 2.08588 R11 2.81227 0.00055 0.00000 -0.00001 -0.00002 2.81224 R12 2.14687 0.00354 0.00000 -0.00633 -0.00630 2.14058 R13 2.11477 0.00013 0.00000 0.00174 0.00174 2.11651 R14 2.86938 0.00040 0.00000 0.00067 0.00063 2.87001 R15 3.66974 0.02340 0.00000 0.14584 0.14588 3.81563 R16 2.11666 0.00011 0.00000 0.00142 0.00142 2.11808 R17 2.14756 0.00376 0.00000 -0.00612 -0.00615 2.14141 R18 3.67587 0.02259 0.00000 0.14075 0.14072 3.81659 R19 2.66089 0.00191 0.00000 -0.00095 -0.00093 2.65996 R20 2.67064 0.00103 0.00000 -0.00092 -0.00092 2.66971 R21 2.06120 0.00080 0.00000 0.00187 0.00186 2.06307 R22 2.68534 -0.00185 0.00000 -0.00108 -0.00105 2.68429 R23 2.81697 0.00024 0.00000 -0.00056 -0.00055 2.81642 R24 2.05564 0.00106 0.00000 0.00114 0.00114 2.05679 R25 2.79753 0.00050 0.00000 0.00156 0.00155 2.79908 R26 2.30826 0.00281 0.00000 -0.00048 -0.00048 2.30777 R27 2.30649 0.00235 0.00000 -0.00007 -0.00007 2.30642 A1 2.07022 0.00054 0.00000 -0.00020 -0.00040 2.06982 A2 2.10717 -0.00065 0.00000 -0.00168 -0.00160 2.10558 A3 2.09822 0.00018 0.00000 0.00110 0.00119 2.09941 A4 2.05904 0.00076 0.00000 0.00159 0.00144 2.06048 A5 2.11233 -0.00074 0.00000 -0.00251 -0.00244 2.10989 A6 2.10016 0.00007 0.00000 0.00048 0.00055 2.10071 A7 2.07199 0.00066 0.00000 0.00263 0.00266 2.07465 A8 2.14974 -0.00117 0.00000 -0.01336 -0.01356 2.13618 A9 1.99196 0.00073 0.00000 0.00488 0.00490 1.99686 A10 2.07944 0.00066 0.00000 0.00293 0.00293 2.08238 A11 2.16684 -0.00136 0.00000 -0.01284 -0.01312 2.15372 A12 2.00330 0.00066 0.00000 0.00401 0.00399 2.00729 A13 1.81817 0.00147 0.00000 0.01617 0.01626 1.83443 A14 1.92405 -0.00105 0.00000 -0.00718 -0.00718 1.91687 A15 1.98508 0.00068 0.00000 0.00080 0.00067 1.98574 A16 1.89428 0.00010 0.00000 -0.00572 -0.00568 1.88860 A17 1.89088 -0.00073 0.00000 0.00090 0.00077 1.89165 A18 1.94488 -0.00036 0.00000 -0.00386 -0.00383 1.94105 A19 2.09999 -0.00135 0.00000 -0.03650 -0.03648 2.06352 A20 1.98309 0.00048 0.00000 0.00003 -0.00013 1.98296 A21 1.92864 -0.00049 0.00000 -0.00576 -0.00574 1.92291 A22 1.81280 0.00064 0.00000 0.01453 0.01472 1.82752 A23 1.93833 -0.00049 0.00000 -0.00216 -0.00209 1.93624 A24 1.90893 0.00009 0.00000 -0.00050 -0.00070 1.90823 A25 1.88562 -0.00017 0.00000 -0.00541 -0.00538 1.88025 A26 2.10522 -0.00057 0.00000 -0.03293 -0.03302 2.07221 A27 1.88932 -0.00034 0.00000 -0.00095 -0.00098 1.88833 A28 2.13724 0.00100 0.00000 0.01371 0.01339 2.15062 A29 2.19451 -0.00160 0.00000 -0.02509 -0.02513 2.16938 A30 1.86211 0.00072 0.00000 0.00050 0.00050 1.86261 A31 2.16219 0.00066 0.00000 0.01136 0.01095 2.17314 A32 1.87014 0.00059 0.00000 -0.00129 -0.00132 1.86882 A33 2.20792 -0.00144 0.00000 -0.02019 -0.02040 2.18752 A34 1.44083 0.00256 0.00000 0.00434 0.00434 1.44517 A35 1.63603 -0.00219 0.00000 -0.00588 -0.00588 1.63015 A36 1.61429 0.00119 0.00000 0.00077 0.00075 1.61504 A37 1.90038 -0.00056 0.00000 0.00072 0.00073 1.90112 A38 2.02772 0.00028 0.00000 0.00017 0.00017 2.02790 A39 2.35503 0.00027 0.00000 -0.00087 -0.00089 2.35414 A40 1.55581 0.00124 0.00000 0.00027 0.00009 1.55590 A41 1.64912 -0.00295 0.00000 -0.00842 -0.00836 1.64076 A42 1.51580 0.00285 0.00000 0.00599 0.00601 1.52182 A43 1.90171 -0.00037 0.00000 0.00091 0.00095 1.90266 A44 2.01582 0.00019 0.00000 0.00090 0.00093 2.01675 A45 2.36560 0.00017 0.00000 -0.00179 -0.00186 2.36374 D1 0.04019 -0.00002 0.00000 -0.00256 -0.00261 0.03758 D2 3.01888 0.00058 0.00000 -0.00558 -0.00562 3.01326 D3 -2.96978 -0.00058 0.00000 0.00412 0.00411 -2.96567 D4 0.00892 0.00002 0.00000 0.00110 0.00110 0.01002 D5 -3.03563 0.00012 0.00000 0.01235 0.01240 -3.02323 D6 0.39638 0.00015 0.00000 0.03652 0.03655 0.43293 D7 -0.02497 0.00061 0.00000 0.00549 0.00549 -0.01948 D8 -2.87614 0.00064 0.00000 0.02966 0.02964 -2.84650 D9 3.08496 -0.00059 0.00000 -0.01365 -0.01366 3.07129 D10 -0.47186 0.00020 0.00000 -0.02905 -0.02906 -0.50091 D11 0.10508 -0.00111 0.00000 -0.01037 -0.01038 0.09470 D12 2.83145 -0.00032 0.00000 -0.02576 -0.02577 2.80568 D13 2.50357 -0.00005 0.00000 0.03836 0.03834 2.54191 D14 -1.75038 0.00037 0.00000 0.03705 0.03705 -1.71334 D15 0.44850 -0.00044 0.00000 0.02667 0.02668 0.47517 D16 -1.03611 0.00072 0.00000 0.02336 0.02334 -1.01278 D17 0.99313 0.00113 0.00000 0.02205 0.02204 1.01516 D18 -3.09118 0.00033 0.00000 0.01167 0.01167 -3.07951 D19 -0.38436 -0.00030 0.00000 -0.03565 -0.03564 -0.42000 D20 1.80793 -0.00099 0.00000 -0.04314 -0.04312 1.76482 D21 -2.45683 -0.00107 0.00000 -0.04428 -0.04415 -2.50099 D22 3.03631 -0.00030 0.00000 -0.01241 -0.01243 3.02388 D23 -1.05458 -0.00098 0.00000 -0.01990 -0.01991 -1.07449 D24 0.96384 -0.00106 0.00000 -0.02104 -0.02094 0.94289 D25 -0.65005 -0.00140 0.00000 -0.00126 -0.00126 -0.65131 D26 -2.69997 -0.00098 0.00000 0.00140 0.00138 -2.69859 D27 1.46888 -0.00018 0.00000 0.00890 0.00887 1.47776 D28 -0.02770 0.00043 0.00000 0.00388 0.00389 -0.02381 D29 -2.21484 0.00112 0.00000 0.01333 0.01335 -2.20149 D30 1.98877 0.00158 0.00000 0.02167 0.02171 2.01048 D31 -2.04029 -0.00129 0.00000 -0.01712 -0.01713 -2.05742 D32 2.05576 -0.00061 0.00000 -0.00768 -0.00767 2.04809 D33 -0.02383 -0.00015 0.00000 0.00066 0.00069 -0.02313 D34 2.16013 -0.00074 0.00000 -0.00834 -0.00835 2.15178 D35 -0.02700 -0.00005 0.00000 0.00111 0.00111 -0.02589 D36 -2.10659 0.00040 0.00000 0.00945 0.00947 -2.09711 D37 -1.89629 -0.00065 0.00000 -0.00326 -0.00323 -1.89952 D38 -0.00128 -0.00090 0.00000 -0.00175 -0.00172 -0.00300 D39 2.36086 -0.00074 0.00000 -0.00328 -0.00326 2.35761 D40 0.83615 -0.00048 0.00000 -0.01403 -0.01405 0.82210 D41 -1.28656 -0.00145 0.00000 -0.02203 -0.02195 -1.30851 D42 2.88473 -0.00081 0.00000 -0.01584 -0.01578 2.86895 D43 1.73338 0.00113 0.00000 0.01255 0.01241 1.74579 D44 -0.16818 0.00143 0.00000 0.01171 0.01154 -0.15665 D45 -2.53229 0.00111 0.00000 0.01318 0.01309 -2.51921 D46 1.63837 -0.00221 0.00000 -0.00118 -0.00124 1.63714 D47 0.04280 -0.00081 0.00000 0.00370 0.00363 0.04643 D48 -3.08942 0.00036 0.00000 0.00180 0.00172 -3.08769 D49 -1.67355 0.00313 0.00000 0.00394 0.00400 -1.66955 D50 -0.02508 0.00043 0.00000 -0.00486 -0.00480 -0.02988 D51 3.10694 -0.00062 0.00000 -0.00279 -0.00267 3.10427 D52 -0.09761 0.00019 0.00000 0.00472 0.00479 -0.09282 D53 2.75036 -0.00073 0.00000 -0.03295 -0.03332 2.71703 D54 -2.81969 0.00035 0.00000 0.03582 0.03626 -2.78343 D55 0.02827 -0.00057 0.00000 -0.00185 -0.00186 0.02642 D56 2.07862 -0.00176 0.00000 0.01634 0.01619 2.09481 D57 -2.74895 0.00020 0.00000 0.01896 0.01881 -2.73014 D58 0.38076 -0.00129 0.00000 0.02137 0.02124 0.40200 D59 -1.50019 -0.00109 0.00000 -0.00374 -0.00369 -1.50388 D60 -0.04457 0.00086 0.00000 -0.00111 -0.00107 -0.04564 D61 3.08514 -0.00062 0.00000 0.00130 0.00136 3.08649 D62 1.57874 0.00039 0.00000 0.00164 0.00144 1.58018 D63 -0.00312 0.00012 0.00000 0.00418 0.00415 0.00103 D64 -3.13238 0.00147 0.00000 0.00149 0.00139 -3.13100 D65 -1.86641 -0.00008 0.00000 -0.03031 -0.03023 -1.89663 D66 2.83492 -0.00036 0.00000 -0.02777 -0.02752 2.80740 D67 -0.29435 0.00099 0.00000 -0.03046 -0.03028 -0.32463 Item Value Threshold Converged? Maximum Force 0.023398 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.085003 0.001800 NO RMS Displacement 0.022542 0.001200 NO Predicted change in Energy=-8.686653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298079 0.680843 0.264102 2 6 0 1.295846 -0.711637 0.281983 3 6 0 0.083807 -1.370838 0.049330 4 6 0 0.092522 1.346281 0.062127 5 1 0 2.245031 1.240052 0.276410 6 1 0 2.237848 -1.277048 0.318120 7 1 0 0.078852 -2.474663 -0.006457 8 1 0 0.095398 2.442510 -0.066892 9 6 0 -1.236201 -0.764421 0.396048 10 1 0 -1.947589 -1.126439 -0.407682 11 1 0 -1.589907 -1.162144 1.381506 12 6 0 -1.234074 0.754283 0.385152 13 1 0 -1.612951 1.162350 1.357888 14 1 0 -1.921954 1.124526 -0.435730 15 8 0 -2.083175 -0.168278 -2.507576 16 6 0 0.111375 -0.811277 -1.929708 17 1 0 1.023145 -1.396110 -2.065783 18 6 0 0.080764 0.607612 -1.989167 19 1 0 0.960977 1.239696 -2.090767 20 8 0 -1.883993 2.053022 -2.548862 21 8 0 -1.771720 -2.379036 -2.453318 22 6 0 -1.253048 -1.285344 -2.296941 23 6 0 -1.300892 0.997962 -2.353348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392597 0.000000 3 C 2.393738 1.399183 0.000000 4 C 1.391751 2.394024 2.717164 0.000000 5 H 1.099810 2.170269 3.396940 2.165755 0.000000 6 H 2.172423 1.099256 2.172773 3.398501 2.517455 7 H 3.393661 2.161604 1.105244 3.821584 4.309460 8 H 2.158580 3.392850 3.815136 1.103798 2.486902 9 C 2.920407 2.535164 1.493444 2.516361 4.018855 10 H 3.775172 3.341791 2.096464 3.239926 4.862748 11 H 3.603562 3.120814 2.149317 3.295987 4.658168 12 C 2.536109 2.925758 2.523039 1.488175 3.514536 13 H 3.146795 3.623603 3.317884 2.149760 4.007450 14 H 3.324942 3.773704 3.238086 2.086900 4.228978 15 O 4.453772 4.415276 3.560861 3.692008 5.335479 16 C 2.906457 2.510872 2.056809 2.936464 3.691530 17 H 3.133319 2.460665 2.314454 3.593712 3.732052 18 C 2.562117 2.893953 2.840730 2.180270 3.196383 19 H 2.443637 3.090272 3.487741 2.323903 2.693013 20 O 4.463320 5.076258 4.727119 3.350127 5.068719 21 O 5.115750 4.435319 3.274552 4.866297 6.056690 22 C 4.114983 3.671083 2.701754 3.781694 5.023575 23 C 3.702197 4.075629 3.647119 2.810240 4.421290 6 7 8 9 10 6 H 0.000000 7 H 2.490160 0.000000 8 H 4.309691 4.917572 0.000000 9 C 3.512531 2.194607 3.503123 0.000000 10 H 4.250571 2.466810 4.126419 1.132745 0.000000 11 H 3.974381 2.536514 4.234577 1.120009 1.824940 12 C 4.023064 3.507595 2.195894 1.518744 2.162130 13 H 4.675515 4.236921 2.566567 2.186213 2.909945 14 H 4.862078 4.140249 2.437793 2.174910 2.251286 15 O 5.280641 4.031050 4.185611 3.082821 2.312144 16 C 3.129147 2.542991 3.749329 2.688363 2.579772 17 H 2.678185 2.509141 4.426204 3.400630 3.412811 18 C 3.678115 3.664910 2.657481 3.050594 3.101975 19 H 3.710409 4.349592 2.508398 3.876638 4.109881 20 O 6.024825 5.551262 3.198416 4.126755 3.833753 21 O 4.997188 3.069347 5.694599 3.318531 2.405110 22 C 4.361762 2.904264 4.548442 2.742960 2.019142 23 C 4.983483 4.412564 3.043720 3.266398 2.952442 11 12 13 14 15 11 H 0.000000 12 C 2.189071 0.000000 13 H 2.324729 1.120840 0.000000 14 H 2.939637 1.133185 1.820434 0.000000 15 O 4.044261 3.152772 4.115033 2.447423 0.000000 16 C 3.739199 3.101579 4.204378 3.180209 2.358692 17 H 4.332041 3.965641 5.021578 4.205269 3.369269 18 C 4.157477 2.718033 3.791990 2.586745 2.356562 19 H 4.932801 3.344256 4.303988 3.326214 3.379790 20 O 5.086410 3.273768 4.016149 2.308434 2.230594 21 O 4.027376 4.261885 5.204990 4.045760 2.233248 22 C 3.695892 3.369579 4.413447 3.117533 1.407592 23 C 4.324202 2.750133 3.727959 2.019652 1.412752 16 17 18 19 20 16 C 0.000000 17 H 1.091728 0.000000 18 C 1.420464 2.215593 0.000000 19 H 2.225815 2.636657 1.088405 0.000000 20 O 3.545286 4.536664 2.502546 2.994195 0.000000 21 O 2.505610 2.987909 3.545025 4.549098 4.434509 22 C 1.490386 2.290580 2.336036 3.364556 3.406794 23 C 2.333949 3.348944 1.481208 2.289855 1.221222 21 22 23 21 O 0.000000 22 C 1.220506 0.000000 23 C 3.411127 2.284504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.347589 0.550122 -0.597981 2 6 0 2.241150 -0.837732 -0.554865 3 6 0 1.230536 -1.396023 0.235505 4 6 0 1.477395 1.309310 0.178785 5 1 0 3.011678 1.039021 -1.325679 6 1 0 2.824419 -1.469973 -1.239286 7 1 0 1.090757 -2.492360 0.227015 8 1 0 1.474234 2.407719 0.069891 9 6 0 0.700456 -0.715645 1.454715 10 1 0 -0.399474 -0.984269 1.487976 11 1 0 1.191474 -1.137219 2.368825 12 6 0 0.822910 0.797593 1.413476 13 1 0 1.356744 1.181141 2.321327 14 1 0 -0.212642 1.257603 1.402000 15 8 0 -2.006437 0.087691 0.217313 16 6 0 -0.213615 -0.738959 -1.073372 17 1 0 0.217265 -1.379548 -1.845291 18 6 0 -0.157695 0.679678 -1.118760 19 1 0 0.382938 1.251779 -1.870453 20 8 0 -1.720974 2.288319 -0.009179 21 8 0 -1.953757 -2.139508 0.061728 22 6 0 -1.408792 -1.095056 -0.257286 23 6 0 -1.287940 1.185727 -0.306087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327499 0.9335112 0.7017270 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.9064903100 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.073057 Diff= 0.874D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 0.075756 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.815257 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.405D-02 DiagD=F ESCF= -0.950566 Diff=-0.135D+00 RMSDP= 0.298D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -0.912696 Diff= 0.379D-01 RMSDP= 0.117D-03. It= 6 PL= 0.652D-03 DiagD=F ESCF= -0.913049 Diff=-0.353D-03 RMSDP= 0.109D-03. It= 7 PL= 0.956D-04 DiagD=F ESCF= -0.913246 Diff=-0.197D-03 RMSDP= 0.979D-05. It= 8 PL= 0.433D-04 DiagD=F ESCF= -0.913155 Diff= 0.911D-04 RMSDP= 0.580D-05. It= 9 PL= 0.220D-04 DiagD=F ESCF= -0.913155 Diff=-0.574D-06 RMSDP= 0.756D-05. It= 10 PL= 0.858D-05 DiagD=F ESCF= -0.913156 Diff=-0.697D-06 RMSDP= 0.206D-05. It= 11 PL= 0.528D-05 DiagD=F ESCF= -0.913156 Diff= 0.195D-06 RMSDP= 0.154D-05. 3-point extrapolation. It= 12 PL= 0.352D-05 DiagD=F ESCF= -0.913156 Diff=-0.381D-07 RMSDP= 0.362D-05. It= 13 PL= 0.129D-04 DiagD=F ESCF= -0.913156 Diff=-0.209D-07 RMSDP= 0.182D-05. It= 14 PL= 0.386D-05 DiagD=F ESCF= -0.913156 Diff= 0.407D-07 RMSDP= 0.138D-05. It= 15 PL= 0.298D-05 DiagD=F ESCF= -0.913156 Diff=-0.302D-07 RMSDP= 0.352D-05. It= 16 PL= 0.737D-06 DiagD=F ESCF= -0.913156 Diff=-0.117D-06 RMSDP= 0.210D-06. It= 17 PL= 0.485D-06 DiagD=F ESCF= -0.913156 Diff= 0.775D-07 RMSDP= 0.158D-06. It= 18 PL= 0.289D-06 DiagD=F ESCF= -0.913156 Diff=-0.386D-09 RMSDP= 0.319D-06. It= 19 PL= 0.828D-07 DiagD=F ESCF= -0.913156 Diff=-0.993D-09 RMSDP= 0.461D-07. Energy= -0.033558514600 NIter= 20. Dipole moment= 2.102566 -0.117743 -0.582520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395472 -0.001399924 0.010240795 2 6 0.000315360 0.001995503 0.008613093 3 6 0.001458809 -0.000998011 0.004095025 4 6 0.000787197 0.000398378 -0.000026565 5 1 0.000114347 -0.000115216 0.000922032 6 1 0.000087764 0.000093515 0.000984034 7 1 -0.000192079 0.000348233 -0.002163216 8 1 -0.000229033 -0.000301929 -0.001644260 9 6 0.002308297 -0.000118464 -0.002385517 10 1 -0.008893182 0.000170781 0.016358046 11 1 0.000642435 0.000829475 0.000694679 12 6 0.003163182 0.000788797 -0.000598552 13 1 0.001029876 -0.000516092 0.000710691 14 1 -0.008969226 -0.000666136 0.015860725 15 8 -0.000808197 0.000627343 -0.004084592 16 6 0.000585718 0.003942249 -0.000971058 17 1 -0.001648610 -0.004180041 -0.009464548 18 6 -0.000396723 -0.003612000 0.003403846 19 1 -0.001416469 0.003351242 -0.010936827 20 8 -0.000131970 0.001908535 -0.002029516 21 8 -0.000198793 -0.001596656 -0.001138478 22 6 0.005861791 -0.001396703 -0.012865568 23 6 0.005134033 0.000447121 -0.013574268 ------------------------------------------------------------------- Cartesian Forces: Max 0.016358046 RMS 0.004887343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017203659 RMS 0.002509659 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 10 11 12 Eigenvalues --- -0.07109 0.00894 0.01396 0.01492 0.01765 Eigenvalues --- 0.01964 0.02059 0.02327 0.02514 0.02779 Eigenvalues --- 0.03087 0.03193 0.03447 0.03851 0.04268 Eigenvalues --- 0.04580 0.05047 0.05878 0.05967 0.06404 Eigenvalues --- 0.06450 0.07911 0.08806 0.10296 0.10417 Eigenvalues --- 0.10738 0.11356 0.11519 0.12729 0.13250 Eigenvalues --- 0.14449 0.14663 0.14997 0.16888 0.18945 Eigenvalues --- 0.20918 0.22721 0.23479 0.26135 0.26306 Eigenvalues --- 0.27609 0.30405 0.32684 0.34129 0.35226 Eigenvalues --- 0.35886 0.36160 0.36776 0.37135 0.38450 Eigenvalues --- 0.40023 0.41400 0.42637 0.44564 0.45010 Eigenvalues --- 0.51984 0.52444 0.57158 0.71017 0.73121 Eigenvalues --- 0.85006 1.21588 1.229231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14401 -0.11731 0.00076 0.15946 -0.13485 R6 R7 R8 R9 R10 1 0.00207 0.18032 -0.01032 -0.02952 -0.00463 R11 R12 R13 R14 R15 1 -0.01136 -0.00859 0.00657 0.01103 0.04646 R16 R17 R18 R19 R20 1 0.00492 -0.01369 0.03515 0.00790 0.00560 R21 R22 R23 R24 R25 1 -0.00655 -0.16486 -0.00921 0.00163 0.01411 R26 R27 A1 A2 A3 1 -0.00671 -0.00458 0.04417 -0.05357 0.01760 A4 A5 A6 A7 A8 1 0.05263 -0.05696 0.01632 0.05520 -0.00003 A9 A10 A11 A12 A13 1 0.03595 0.04509 -0.02059 0.02094 0.05383 A14 A15 A16 A17 A18 1 -0.05640 0.05229 0.01119 -0.02082 -0.03564 A19 A20 A21 A22 A23 1 0.06529 0.04640 -0.03753 0.04221 -0.03736 A24 A25 A26 A27 A28 1 -0.01026 -0.00073 0.06527 -0.00556 0.09661 A29 A30 A31 A32 A33 1 -0.02640 0.04217 0.06925 0.01999 -0.03650 A34 A35 A36 A37 A38 1 -0.00019 0.04772 -0.04739 -0.02855 0.00842 A39 A40 A41 A42 A43 1 0.02014 -0.01265 0.02379 -0.01704 -0.02520 A44 A45 D1 D2 D3 1 0.01224 0.01300 -0.01778 0.06565 -0.08666 D4 D5 D6 D7 D8 1 -0.00323 -0.03032 -0.20936 0.03248 -0.14657 D9 D10 D11 D12 D13 1 -0.00652 0.24961 -0.08223 0.17391 -0.20743 D14 D15 D16 D17 D18 1 -0.19257 -0.24534 0.04315 0.05801 0.00524 D19 D20 D21 D22 D23 1 0.19608 0.15180 0.15593 0.01963 -0.02465 D24 D25 D26 D27 D28 1 -0.02052 -0.10782 -0.07544 -0.02701 0.02725 D29 D30 D31 D32 D33 1 0.07147 0.10157 -0.05685 -0.01262 0.01748 D34 D35 D36 D37 D38 1 -0.03640 0.00782 0.03792 -0.01711 -0.05131 D39 D40 D41 D42 D43 1 -0.03124 0.06641 -0.00755 0.04396 0.00800 D44 D45 D46 D47 D48 1 0.03394 0.02173 0.00058 -0.05354 -0.05381 D49 D50 D51 D52 D53 1 0.01110 0.03169 0.03662 0.04426 0.19175 D54 D55 D56 D57 D58 1 -0.18007 -0.03258 -0.22969 -0.21435 -0.21415 D59 D60 D61 D62 D63 1 0.03812 0.05346 0.05366 -0.00478 0.00226 D64 D65 D66 D67 1 -0.00400 0.16998 0.17702 0.17076 RFO step: Lambda0=3.594786992D-04 Lambda=-1.62505282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.02262387 RMS(Int)= 0.00029154 Iteration 2 RMS(Cart)= 0.00038404 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63163 0.00075 0.00000 0.00107 0.00106 2.63268 R2 2.63003 0.00026 0.00000 0.00004 0.00004 2.63007 R3 2.07834 0.00005 0.00000 0.00008 0.00008 2.07842 R4 4.61781 0.00996 0.00000 0.10057 0.10046 4.71827 R5 2.64407 -0.00051 0.00000 -0.00148 -0.00148 2.64259 R6 2.07729 0.00006 0.00000 0.00035 0.00035 2.07765 R7 4.64998 0.01004 0.00000 0.09220 0.09226 4.74225 R8 2.08861 -0.00024 0.00000 -0.00128 -0.00128 2.08733 R9 2.82220 0.00037 0.00000 -0.00078 -0.00076 2.82144 R10 2.08588 -0.00011 0.00000 -0.00089 -0.00089 2.08498 R11 2.81224 0.00060 0.00000 0.00024 0.00022 2.81246 R12 2.14058 0.00270 0.00000 -0.00526 -0.00522 2.13536 R13 2.11651 0.00011 0.00000 0.00208 0.00208 2.11859 R14 2.87001 0.00039 0.00000 0.00104 0.00102 2.87103 R15 3.81563 0.01720 0.00000 0.14600 0.14605 3.96167 R16 2.11808 0.00008 0.00000 0.00168 0.00168 2.11976 R17 2.14141 0.00283 0.00000 -0.00526 -0.00527 2.13614 R18 3.81659 0.01651 0.00000 0.14126 0.14124 3.95783 R19 2.65996 0.00154 0.00000 0.00006 0.00009 2.66005 R20 2.66971 0.00075 0.00000 -0.00068 -0.00068 2.66903 R21 2.06307 0.00028 0.00000 0.00156 0.00155 2.06461 R22 2.68429 -0.00137 0.00000 -0.00435 -0.00434 2.67995 R23 2.81642 0.00022 0.00000 -0.00054 -0.00052 2.81590 R24 2.05679 0.00071 0.00000 0.00141 0.00142 2.05821 R25 2.79908 0.00042 0.00000 0.00258 0.00256 2.80164 R26 2.30777 0.00204 0.00000 -0.00050 -0.00050 2.30728 R27 2.30642 0.00166 0.00000 -0.00006 -0.00006 2.30636 A1 2.06982 0.00032 0.00000 -0.00017 -0.00036 2.06946 A2 2.10558 -0.00043 0.00000 -0.00211 -0.00203 2.10355 A3 2.09941 0.00014 0.00000 0.00156 0.00165 2.10106 A4 2.06048 0.00049 0.00000 0.00201 0.00189 2.06237 A5 2.10989 -0.00049 0.00000 -0.00306 -0.00301 2.10689 A6 2.10071 0.00006 0.00000 0.00095 0.00101 2.10173 A7 2.07465 0.00047 0.00000 0.00463 0.00468 2.07933 A8 2.13618 -0.00079 0.00000 -0.01282 -0.01296 2.12322 A9 1.99686 0.00043 0.00000 0.00539 0.00544 2.00230 A10 2.08238 0.00049 0.00000 0.00406 0.00407 2.08644 A11 2.15372 -0.00106 0.00000 -0.01385 -0.01408 2.13964 A12 2.00729 0.00045 0.00000 0.00404 0.00403 2.01133 A13 1.83443 0.00147 0.00000 0.01975 0.01982 1.85425 A14 1.91687 -0.00093 0.00000 -0.00935 -0.00938 1.90749 A15 1.98574 0.00042 0.00000 0.00111 0.00099 1.98673 A16 1.88860 -0.00007 0.00000 -0.00568 -0.00563 1.88296 A17 1.89165 -0.00054 0.00000 0.00091 0.00073 1.89238 A18 1.94105 -0.00026 0.00000 -0.00553 -0.00551 1.93554 A19 2.06352 -0.00160 0.00000 -0.03870 -0.03864 2.02488 A20 1.98296 0.00026 0.00000 0.00038 0.00022 1.98319 A21 1.92291 -0.00046 0.00000 -0.00783 -0.00782 1.91508 A22 1.82752 0.00079 0.00000 0.01812 0.01831 1.84583 A23 1.93624 -0.00039 0.00000 -0.00391 -0.00385 1.93239 A24 1.90823 0.00016 0.00000 -0.00055 -0.00081 1.90742 A25 1.88025 -0.00031 0.00000 -0.00530 -0.00525 1.87499 A26 2.07221 -0.00108 0.00000 -0.03667 -0.03673 2.03548 A27 1.88833 -0.00032 0.00000 -0.00114 -0.00118 1.88716 A28 2.15062 0.00094 0.00000 0.01431 0.01413 2.16476 A29 2.16938 -0.00143 0.00000 -0.02383 -0.02384 2.14554 A30 1.86261 0.00046 0.00000 0.00144 0.00145 1.86406 A31 2.17314 0.00070 0.00000 0.01130 0.01092 2.18406 A32 1.86882 0.00049 0.00000 -0.00085 -0.00087 1.86795 A33 2.18752 -0.00152 0.00000 -0.02151 -0.02170 2.16582 A34 1.44517 0.00188 0.00000 0.00465 0.00465 1.44981 A35 1.63015 -0.00162 0.00000 -0.00392 -0.00390 1.62625 A36 1.61504 0.00080 0.00000 -0.00140 -0.00142 1.61362 A37 1.90112 -0.00035 0.00000 0.00014 0.00014 1.90126 A38 2.02790 0.00017 0.00000 0.00029 0.00030 2.02819 A39 2.35414 0.00017 0.00000 -0.00041 -0.00042 2.35372 A40 1.55590 0.00091 0.00000 -0.00073 -0.00096 1.55494 A41 1.64076 -0.00220 0.00000 -0.00710 -0.00703 1.63373 A42 1.52182 0.00199 0.00000 0.00508 0.00512 1.52694 A43 1.90266 -0.00025 0.00000 0.00037 0.00041 1.90307 A44 2.01675 0.00014 0.00000 0.00146 0.00149 2.01824 A45 2.36374 0.00011 0.00000 -0.00180 -0.00188 2.36186 D1 0.03758 -0.00007 0.00000 -0.00447 -0.00455 0.03303 D2 3.01326 0.00032 0.00000 -0.00511 -0.00516 3.00810 D3 -2.96567 -0.00039 0.00000 0.00127 0.00124 -2.96442 D4 0.01002 0.00000 0.00000 0.00063 0.00063 0.01064 D5 -3.02323 0.00017 0.00000 0.01352 0.01358 -3.00965 D6 0.43293 0.00053 0.00000 0.03481 0.03484 0.46777 D7 -0.01948 0.00044 0.00000 0.00750 0.00750 -0.01198 D8 -2.84650 0.00081 0.00000 0.02879 0.02876 -2.81774 D9 3.07129 -0.00060 0.00000 -0.01740 -0.01739 3.05390 D10 -0.50091 -0.00020 0.00000 -0.02353 -0.02355 -0.52446 D11 0.09470 -0.00093 0.00000 -0.01637 -0.01638 0.07833 D12 2.80568 -0.00053 0.00000 -0.02250 -0.02253 2.78315 D13 2.54191 0.00050 0.00000 0.03559 0.03562 2.57753 D14 -1.71334 0.00077 0.00000 0.03505 0.03505 -1.67828 D15 0.47517 -0.00001 0.00000 0.02110 0.02113 0.49630 D16 -1.01278 0.00091 0.00000 0.02979 0.02980 -0.98298 D17 1.01516 0.00118 0.00000 0.02925 0.02923 1.04439 D18 -3.07951 0.00040 0.00000 0.01530 0.01530 -3.06421 D19 -0.42000 -0.00064 0.00000 -0.03423 -0.03422 -0.45423 D20 1.76482 -0.00132 0.00000 -0.04535 -0.04531 1.71951 D21 -2.50099 -0.00148 0.00000 -0.04552 -0.04539 -2.54638 D22 3.02388 -0.00031 0.00000 -0.01395 -0.01399 3.00989 D23 -1.07449 -0.00099 0.00000 -0.02507 -0.02507 -1.09956 D24 0.94289 -0.00115 0.00000 -0.02524 -0.02515 0.91774 D25 -0.65131 -0.00105 0.00000 -0.00505 -0.00512 -0.65643 D26 -2.69859 -0.00070 0.00000 -0.00162 -0.00166 -2.70025 D27 1.47776 -0.00003 0.00000 0.00781 0.00778 1.48554 D28 -0.02381 0.00041 0.00000 0.00608 0.00610 -0.01772 D29 -2.20149 0.00114 0.00000 0.01936 0.01938 -2.18210 D30 2.01048 0.00166 0.00000 0.02862 0.02867 2.03914 D31 -2.05742 -0.00130 0.00000 -0.01971 -0.01971 -2.07714 D32 2.04809 -0.00057 0.00000 -0.00644 -0.00643 2.04166 D33 -0.02313 -0.00005 0.00000 0.00282 0.00286 -0.02028 D34 2.15178 -0.00072 0.00000 -0.01004 -0.01004 2.14175 D35 -0.02589 0.00000 0.00000 0.00324 0.00325 -0.02264 D36 -2.09711 0.00052 0.00000 0.01250 0.01253 -2.08458 D37 -1.89952 -0.00049 0.00000 -0.00243 -0.00242 -1.90194 D38 -0.00300 -0.00062 0.00000 -0.00175 -0.00176 -0.00476 D39 2.35761 -0.00055 0.00000 -0.00283 -0.00283 2.35478 D40 0.82210 -0.00047 0.00000 -0.01410 -0.01408 0.80802 D41 -1.30851 -0.00132 0.00000 -0.02475 -0.02467 -1.33317 D42 2.86895 -0.00075 0.00000 -0.01654 -0.01645 2.85251 D43 1.74579 0.00094 0.00000 0.01349 0.01334 1.75913 D44 -0.15665 0.00115 0.00000 0.01323 0.01304 -0.14361 D45 -2.51921 0.00094 0.00000 0.01479 0.01468 -2.50452 D46 1.63714 -0.00156 0.00000 -0.00055 -0.00059 1.63655 D47 0.04643 -0.00052 0.00000 0.00206 0.00200 0.04843 D48 -3.08769 0.00025 0.00000 0.00013 0.00008 -3.08762 D49 -1.66955 0.00221 0.00000 0.00363 0.00371 -1.66584 D50 -0.02988 0.00020 0.00000 -0.00412 -0.00406 -0.03394 D51 3.10427 -0.00044 0.00000 -0.00158 -0.00145 3.10283 D52 -0.09282 0.00031 0.00000 0.01041 0.01056 -0.08225 D53 2.71703 -0.00098 0.00000 -0.02733 -0.02759 2.68945 D54 -2.78343 0.00080 0.00000 0.03449 0.03491 -2.74852 D55 0.02642 -0.00049 0.00000 -0.00324 -0.00324 0.02318 D56 2.09481 -0.00109 0.00000 0.00905 0.00897 2.10377 D57 -2.73014 0.00034 0.00000 0.01264 0.01256 -2.71758 D58 0.40200 -0.00063 0.00000 0.01509 0.01500 0.41700 D59 -1.50388 -0.00080 0.00000 -0.00280 -0.00277 -1.50665 D60 -0.04564 0.00063 0.00000 0.00079 0.00082 -0.04482 D61 3.08649 -0.00034 0.00000 0.00323 0.00326 3.08975 D62 1.58018 0.00040 0.00000 0.00146 0.00120 1.58138 D63 0.00103 0.00021 0.00000 0.00466 0.00462 0.00564 D64 -3.13100 0.00102 0.00000 0.00136 0.00124 -3.12976 D65 -1.89663 -0.00036 0.00000 -0.02868 -0.02863 -1.92526 D66 2.80740 -0.00055 0.00000 -0.02548 -0.02521 2.78219 D67 -0.32463 0.00027 0.00000 -0.02878 -0.02859 -0.35321 Item Value Threshold Converged? Maximum Force 0.017204 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.085552 0.001800 NO RMS Displacement 0.022593 0.001200 NO Predicted change in Energy=-6.595602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291932 0.679572 0.280436 2 6 0 1.288298 -0.713427 0.301042 3 6 0 0.081113 -1.374088 0.052534 4 6 0 0.090698 1.345048 0.054136 5 1 0 2.240268 1.236139 0.304293 6 1 0 2.231096 -1.276779 0.351445 7 1 0 0.075909 -2.476383 -0.018079 8 1 0 0.093545 2.438867 -0.090372 9 6 0 -1.233774 -0.765210 0.412404 10 1 0 -1.972321 -1.127247 -0.362410 11 1 0 -1.562284 -1.156283 1.410418 12 6 0 -1.230712 0.754021 0.399930 13 1 0 -1.580670 1.159657 1.385460 14 1 0 -1.948431 1.122351 -0.391908 15 8 0 -2.077712 -0.168094 -2.537971 16 6 0 0.114178 -0.806325 -1.945212 17 1 0 1.016241 -1.403944 -2.096187 18 6 0 0.082099 0.610375 -2.001220 19 1 0 0.952831 1.252666 -2.125927 20 8 0 -1.879174 2.053788 -2.578369 21 8 0 -1.760939 -2.378282 -2.482283 22 6 0 -1.246101 -1.283257 -2.322838 23 6 0 -1.297948 0.998742 -2.378886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393157 0.000000 3 C 2.394900 1.398401 0.000000 4 C 1.391774 2.394270 2.719154 0.000000 5 H 1.099853 2.169578 3.396855 2.166816 0.000000 6 H 2.171262 1.099443 2.172842 3.397598 2.513377 7 H 3.395273 2.163270 1.104566 3.822142 4.309431 8 H 2.160728 3.393758 3.815652 1.103326 2.492135 9 C 2.912731 2.525060 1.493039 2.517096 4.010743 10 H 3.785921 3.353065 2.109431 3.246814 4.876064 11 H 3.576839 3.090737 2.142905 3.290670 4.626727 12 C 2.526570 2.916950 2.523969 1.488291 3.505609 13 H 3.115028 3.593798 3.310299 2.144822 3.971692 14 H 3.338870 3.785059 3.247889 2.099189 4.247687 15 O 4.473976 4.437049 3.581293 3.702786 5.356799 16 C 2.923782 2.536305 2.077122 2.937065 3.708395 17 H 3.172599 2.509489 2.343578 3.610745 3.772345 18 C 2.583493 2.916809 2.855871 2.182729 3.219420 19 H 2.496799 3.141375 3.522133 2.346164 2.750224 20 O 4.485214 5.097191 4.744967 3.363449 5.093927 21 O 5.128656 4.451571 3.290419 4.870850 6.069490 22 C 4.131749 3.692239 2.722524 3.787483 5.040233 23 C 3.725767 4.099048 3.666597 2.822740 4.446884 6 7 8 9 10 6 H 0.000000 7 H 2.494078 0.000000 8 H 4.309333 4.915812 0.000000 9 C 3.502962 2.197430 3.504378 0.000000 10 H 4.266223 2.476686 4.130251 1.129982 0.000000 11 H 3.940263 2.543019 4.233112 1.121111 1.819861 12 C 4.013803 3.509630 2.198353 1.519285 2.161091 13 H 4.640578 4.234969 2.572441 2.184557 2.904888 14 H 4.876150 4.145911 2.448224 2.172679 2.249918 15 O 5.305067 4.039324 4.183461 3.126258 2.379947 16 C 3.158686 2.550372 3.737931 2.716067 2.638509 17 H 2.735497 2.520492 4.431914 3.429807 3.466128 18 C 3.703318 3.668917 2.644778 3.073976 3.150503 19 H 3.764229 4.372392 2.507774 3.911034 4.162991 20 O 6.047379 5.558766 3.198442 4.160290 3.877903 21 O 5.017934 3.075050 5.689049 3.355461 2.470553 22 C 4.386653 2.912588 4.542330 2.783895 2.096428 23 C 5.008677 4.420111 3.040972 3.302566 3.006789 11 12 13 14 15 11 H 0.000000 12 C 2.186387 0.000000 13 H 2.316148 1.121731 0.000000 14 H 2.930812 1.130395 1.815400 0.000000 15 O 4.102677 3.193582 4.171724 2.507498 0.000000 16 C 3.767393 3.121394 4.222673 3.222871 2.358620 17 H 4.359633 3.992019 5.043596 4.251589 3.360810 18 C 4.179036 2.740370 3.812625 2.641033 2.357732 19 H 4.963323 3.375864 4.330948 3.382473 3.372319 20 O 5.129853 3.313632 4.074373 2.377600 2.231101 21 O 4.084834 4.289477 5.244897 4.081575 2.233468 22 C 3.748772 3.400618 4.453228 3.163654 1.407639 23 C 4.367245 2.790381 3.778376 2.094395 1.412390 16 17 18 19 20 16 C 0.000000 17 H 1.092547 0.000000 18 C 1.418169 2.222413 0.000000 19 H 2.230569 2.657533 1.089158 0.000000 20 O 3.543245 4.535618 2.502625 2.977709 0.000000 21 O 2.505107 2.968355 3.544049 4.547013 4.434688 22 C 1.490110 2.276868 2.335251 3.362288 3.406163 23 C 2.332475 3.347878 1.482562 2.279138 1.220959 21 22 23 21 O 0.000000 22 C 1.220476 0.000000 23 C 3.410182 2.283276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.346698 0.565326 -0.615532 2 6 0 2.251715 -0.823864 -0.570649 3 6 0 1.249216 -1.391659 0.221897 4 6 0 1.468559 1.317898 0.158768 5 1 0 3.004541 1.056931 -1.347136 6 1 0 2.839275 -1.449417 -1.257840 7 1 0 1.105323 -2.486672 0.204329 8 1 0 1.443819 2.414802 0.042493 9 6 0 0.748899 -0.715821 1.455628 10 1 0 -0.343128 -0.991695 1.546347 11 1 0 1.284353 -1.131388 2.348647 12 6 0 0.859661 0.798841 1.413692 13 1 0 1.434114 1.179376 2.298835 14 1 0 -0.175487 1.250394 1.462283 15 8 0 -2.018304 0.074226 0.234195 16 6 0 -0.231857 -0.733324 -1.077123 17 1 0 0.171576 -1.380834 -1.859192 18 6 0 -0.184868 0.683501 -1.117174 19 1 0 0.315912 1.272658 -1.884231 20 8 0 -1.751506 2.277784 0.008454 21 8 0 -1.948516 -2.152099 0.069925 22 6 0 -1.416165 -1.101865 -0.251280 23 6 0 -1.314142 1.178728 -0.294082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301058 0.9218930 0.6957906 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.5355645176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.878007 Diff= 0.854D+01 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= -0.106748 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.997997 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.399D-02 DiagD=F ESCF= -1.133650 Diff=-0.136D+00 RMSDP= 0.302D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.095698 Diff= 0.380D-01 RMSDP= 0.123D-03. It= 6 PL= 0.674D-03 DiagD=F ESCF= -1.096075 Diff=-0.377D-03 RMSDP= 0.123D-03. It= 7 PL= 0.931D-04 DiagD=F ESCF= -1.096309 Diff=-0.234D-03 RMSDP= 0.185D-04. It= 8 PL= 0.463D-04 DiagD=F ESCF= -1.096208 Diff= 0.102D-03 RMSDP= 0.133D-04. It= 9 PL= 0.319D-04 DiagD=F ESCF= -1.096210 Diff=-0.283D-05 RMSDP= 0.215D-04. It= 10 PL= 0.143D-04 DiagD=F ESCF= -1.096215 Diff=-0.509D-05 RMSDP= 0.479D-05. It= 11 PL= 0.107D-04 DiagD=F ESCF= -1.096214 Diff= 0.189D-05 RMSDP= 0.363D-05. 3-point extrapolation. It= 12 PL= 0.772D-05 DiagD=F ESCF= -1.096214 Diff=-0.208D-06 RMSDP= 0.979D-05. It= 13 PL= 0.306D-04 DiagD=F ESCF= -1.096214 Diff=-0.839D-07 RMSDP= 0.414D-05. It= 14 PL= 0.814D-05 DiagD=F ESCF= -1.096214 Diff= 0.170D-06 RMSDP= 0.315D-05. It= 15 PL= 0.631D-05 DiagD=F ESCF= -1.096214 Diff=-0.156D-06 RMSDP= 0.100D-04. It= 16 PL= 0.110D-05 DiagD=F ESCF= -1.096215 Diff=-0.895D-06 RMSDP= 0.932D-07. It= 17 PL= 0.730D-06 DiagD=F ESCF= -1.096214 Diff= 0.679D-06 RMSDP= 0.653D-07. Energy= -0.040285914544 NIter= 18. Dipole moment= 2.097179 -0.100260 -0.610630 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236946 -0.000934482 0.007576091 2 6 0.000305331 0.001148614 0.006036287 3 6 0.001261030 -0.000028294 0.003577119 4 6 0.000517691 -0.000203973 -0.000295151 5 1 0.000046392 -0.000063532 0.000751206 6 1 0.000012088 0.000050508 0.000757166 7 1 -0.000251008 0.000335147 -0.002106532 8 1 -0.000245791 -0.000264020 -0.001504407 9 6 0.001735820 -0.000296561 -0.002286598 10 1 -0.006891802 -0.000424233 0.012049052 11 1 0.000520496 0.000768545 0.000588148 12 6 0.002456089 0.000772507 -0.001009771 13 1 0.001006168 -0.000527775 0.000643758 14 1 -0.007201871 -0.000177662 0.011771994 15 8 -0.000612741 0.000573402 -0.003101897 16 6 0.000853612 0.002242042 -0.000899054 17 1 -0.001327595 -0.002538528 -0.006465802 18 6 -0.000280276 -0.002384375 0.003345465 19 1 -0.001027449 0.002172782 -0.008193958 20 8 -0.000107538 0.001408342 -0.001270844 21 8 -0.000163278 -0.001043636 -0.000625703 22 6 0.004310813 -0.000795402 -0.009387300 23 6 0.003846874 0.000210585 -0.009949267 ------------------------------------------------------------------- Cartesian Forces: Max 0.012049052 RMS 0.003623342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012383264 RMS 0.001807099 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 11 12 13 Eigenvalues --- -0.07087 0.00901 0.01396 0.01455 0.01765 Eigenvalues --- 0.01952 0.02060 0.02314 0.02506 0.02675 Eigenvalues --- 0.03017 0.03111 0.03445 0.03836 0.04267 Eigenvalues --- 0.04577 0.05046 0.05873 0.05960 0.06401 Eigenvalues --- 0.06447 0.07887 0.08647 0.10263 0.10365 Eigenvalues --- 0.10649 0.11335 0.11510 0.12712 0.13239 Eigenvalues --- 0.14394 0.14587 0.14926 0.16796 0.18913 Eigenvalues --- 0.20862 0.22641 0.23421 0.26068 0.26230 Eigenvalues --- 0.27542 0.30373 0.32677 0.34114 0.35221 Eigenvalues --- 0.35876 0.36142 0.36764 0.37111 0.38366 Eigenvalues --- 0.39998 0.41385 0.42611 0.44494 0.44960 Eigenvalues --- 0.51885 0.52326 0.57101 0.70866 0.73049 Eigenvalues --- 0.84957 1.21565 1.229191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14380 -0.11771 0.00078 0.16440 -0.13523 R6 R7 R8 R9 R10 1 0.00210 0.18449 -0.01038 -0.02939 -0.00468 R11 R12 R13 R14 R15 1 -0.01121 -0.00897 0.00672 0.01177 0.05232 R16 R17 R18 R19 R20 1 0.00502 -0.01385 0.04133 0.00783 0.00546 R21 R22 R23 R24 R25 1 -0.00639 -0.16539 -0.00933 0.00156 0.01422 R26 R27 A1 A2 A3 1 -0.00679 -0.00461 0.04617 -0.05456 0.01693 A4 A5 A6 A7 A8 1 0.05463 -0.05810 0.01559 0.05514 0.00222 A9 A10 A11 A12 A13 1 0.03600 0.04537 -0.01787 0.02133 0.05370 A14 A15 A16 A17 A18 1 -0.05756 0.05370 0.01115 -0.02166 -0.03640 A19 A20 A21 A22 A23 1 0.06415 0.04789 -0.03827 0.04149 -0.03818 A24 A25 A26 A27 A28 1 -0.01075 -0.00068 0.06411 -0.00508 0.10058 A29 A30 A31 A32 A33 1 -0.02560 0.04246 0.07261 0.02005 -0.03455 A34 A35 A36 A37 A38 1 -0.00015 0.04793 -0.04738 -0.02895 0.00835 A39 A40 A41 A42 A43 1 0.02060 -0.01321 0.02374 -0.01702 -0.02561 A44 A45 D1 D2 D3 1 0.01225 0.01340 -0.01861 0.06520 -0.08721 D4 D5 D6 D7 D8 1 -0.00340 -0.02973 -0.20783 0.03266 -0.14544 D9 D10 D11 D12 D13 1 -0.00725 0.24880 -0.08348 0.17257 -0.20428 D14 D15 D16 D17 D18 1 -0.19118 -0.24461 0.04625 0.05935 0.00592 D19 D20 D21 D22 D23 1 0.19463 0.14986 0.15262 0.01888 -0.02590 D24 D25 D26 D27 D28 1 -0.02314 -0.11001 -0.07618 -0.02672 0.02802 D29 D30 D31 D32 D33 1 0.07264 0.10297 -0.05746 -0.01284 0.01749 D34 D35 D36 D37 D38 1 -0.03653 0.00809 0.03842 -0.01825 -0.05266 D39 D40 D41 D42 D43 1 -0.03208 0.06696 -0.00917 0.04319 0.00953 D44 D45 D46 D47 D48 1 0.03588 0.02320 0.00109 -0.05318 -0.05320 D49 D50 D51 D52 D53 1 0.01087 0.03130 0.03665 0.04686 0.19382 D54 D55 D56 D57 D58 1 -0.17987 -0.03291 -0.22795 -0.21240 -0.21249 D59 D60 D61 D62 D63 1 0.03798 0.05353 0.05344 -0.00474 0.00272 D64 D65 D66 D67 1 -0.00410 0.16858 0.17603 0.16922 RFO step: Lambda0=1.466667896D-04 Lambda=-1.10172697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.02247880 RMS(Int)= 0.00029951 Iteration 2 RMS(Cart)= 0.00041435 RMS(Int)= 0.00009391 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00036 0.00000 0.00136 0.00134 2.63403 R2 2.63007 0.00039 0.00000 0.00011 0.00012 2.63019 R3 2.07842 0.00002 0.00000 -0.00005 -0.00005 2.07837 R4 4.71827 0.00698 0.00000 0.09785 0.09770 4.81597 R5 2.64259 -0.00046 0.00000 -0.00238 -0.00238 2.64021 R6 2.07765 0.00002 0.00000 0.00022 0.00022 2.07787 R7 4.74225 0.00691 0.00000 0.08460 0.08469 4.82694 R8 2.08733 -0.00020 0.00000 -0.00105 -0.00105 2.08628 R9 2.82144 0.00018 0.00000 -0.00157 -0.00154 2.81989 R10 2.08498 -0.00007 0.00000 -0.00064 -0.00064 2.08434 R11 2.81246 0.00044 0.00000 0.00019 0.00016 2.81263 R12 2.13536 0.00213 0.00000 -0.00389 -0.00386 2.13150 R13 2.11859 0.00010 0.00000 0.00224 0.00224 2.12083 R14 2.87103 0.00032 0.00000 0.00168 0.00170 2.87273 R15 3.96167 0.01238 0.00000 0.14482 0.14488 4.10655 R16 2.11976 0.00006 0.00000 0.00178 0.00178 2.12155 R17 2.13614 0.00224 0.00000 -0.00386 -0.00385 2.13228 R18 3.95783 0.01185 0.00000 0.14016 0.14015 4.09799 R19 2.66005 0.00120 0.00000 0.00033 0.00035 2.66040 R20 2.66903 0.00048 0.00000 -0.00117 -0.00119 2.66784 R21 2.06461 -0.00015 0.00000 0.00114 0.00112 2.06573 R22 2.67995 -0.00097 0.00000 -0.00519 -0.00519 2.67477 R23 2.81590 0.00025 0.00000 -0.00077 -0.00075 2.81515 R24 2.05821 0.00044 0.00000 0.00151 0.00154 2.05975 R25 2.80164 0.00039 0.00000 0.00297 0.00292 2.80456 R26 2.30728 0.00148 0.00000 -0.00037 -0.00037 2.30690 R27 2.30636 0.00109 0.00000 -0.00001 -0.00001 2.30635 A1 2.06946 0.00010 0.00000 -0.00144 -0.00164 2.06781 A2 2.10355 -0.00024 0.00000 -0.00135 -0.00126 2.10229 A3 2.10106 0.00015 0.00000 0.00191 0.00199 2.10305 A4 2.06237 0.00020 0.00000 0.00066 0.00055 2.06291 A5 2.10689 -0.00027 0.00000 -0.00231 -0.00226 2.10463 A6 2.10173 0.00010 0.00000 0.00150 0.00156 2.10328 A7 2.07933 0.00024 0.00000 0.00493 0.00498 2.08430 A8 2.12322 -0.00025 0.00000 -0.00970 -0.00981 2.11342 A9 2.00230 0.00011 0.00000 0.00501 0.00506 2.00736 A10 2.08644 0.00029 0.00000 0.00385 0.00387 2.09031 A11 2.13964 -0.00062 0.00000 -0.01258 -0.01279 2.12685 A12 2.01133 0.00021 0.00000 0.00310 0.00311 2.01443 A13 1.85425 0.00127 0.00000 0.02076 0.02079 1.87504 A14 1.90749 -0.00070 0.00000 -0.00945 -0.00949 1.89800 A15 1.98673 0.00012 0.00000 -0.00038 -0.00050 1.98623 A16 1.88296 -0.00012 0.00000 -0.00595 -0.00590 1.87706 A17 1.89238 -0.00036 0.00000 0.00235 0.00222 1.89460 A18 1.93554 -0.00015 0.00000 -0.00637 -0.00638 1.92916 A19 2.02488 -0.00143 0.00000 -0.03946 -0.03937 1.98551 A20 1.98319 0.00006 0.00000 -0.00066 -0.00084 1.98235 A21 1.91508 -0.00035 0.00000 -0.00870 -0.00871 1.90637 A22 1.84583 0.00072 0.00000 0.01965 0.01984 1.86567 A23 1.93239 -0.00029 0.00000 -0.00487 -0.00484 1.92755 A24 1.90742 0.00020 0.00000 0.00025 0.00001 1.90742 A25 1.87499 -0.00030 0.00000 -0.00480 -0.00476 1.87024 A26 2.03548 -0.00116 0.00000 -0.03957 -0.03957 1.99591 A27 1.88716 -0.00029 0.00000 -0.00149 -0.00153 1.88563 A28 2.16476 0.00060 0.00000 0.01265 0.01257 2.17733 A29 2.14554 -0.00083 0.00000 -0.01942 -0.01941 2.12613 A30 1.86406 0.00021 0.00000 0.00148 0.00148 1.86554 A31 2.18406 0.00039 0.00000 0.00921 0.00885 2.19291 A32 1.86795 0.00042 0.00000 -0.00085 -0.00088 1.86708 A33 2.16582 -0.00115 0.00000 -0.02054 -0.02073 2.14508 A34 1.44981 0.00137 0.00000 0.00584 0.00585 1.45566 A35 1.62625 -0.00103 0.00000 -0.00180 -0.00177 1.62448 A36 1.61362 0.00044 0.00000 -0.00338 -0.00341 1.61021 A37 1.90126 -0.00015 0.00000 0.00037 0.00037 1.90163 A38 2.02819 0.00010 0.00000 0.00016 0.00015 2.02834 A39 2.35372 0.00005 0.00000 -0.00052 -0.00052 2.35320 A40 1.55494 0.00064 0.00000 -0.00103 -0.00128 1.55366 A41 1.63373 -0.00144 0.00000 -0.00502 -0.00496 1.62877 A42 1.52694 0.00130 0.00000 0.00451 0.00458 1.53151 A43 1.90307 -0.00016 0.00000 0.00052 0.00058 1.90365 A44 2.01824 0.00011 0.00000 0.00214 0.00217 2.02041 A45 2.36186 0.00005 0.00000 -0.00266 -0.00274 2.35912 D1 0.03303 -0.00011 0.00000 -0.00615 -0.00624 0.02679 D2 3.00810 0.00011 0.00000 -0.00705 -0.00710 3.00100 D3 -2.96442 -0.00026 0.00000 0.00065 0.00061 -2.96381 D4 0.01064 -0.00004 0.00000 -0.00025 -0.00025 0.01039 D5 -3.00965 0.00020 0.00000 0.01596 0.01601 -2.99363 D6 0.46777 0.00058 0.00000 0.03530 0.03533 0.50311 D7 -0.01198 0.00033 0.00000 0.00890 0.00888 -0.00309 D8 -2.81774 0.00070 0.00000 0.02824 0.02820 -2.78954 D9 3.05390 -0.00062 0.00000 -0.02319 -0.02315 3.03075 D10 -0.52446 -0.00030 0.00000 -0.02123 -0.02124 -0.54570 D11 0.07833 -0.00081 0.00000 -0.02191 -0.02191 0.05641 D12 2.78315 -0.00048 0.00000 -0.01996 -0.02000 2.76315 D13 2.57753 0.00060 0.00000 0.03530 0.03538 2.61291 D14 -1.67828 0.00079 0.00000 0.03472 0.03472 -1.64356 D15 0.49630 0.00013 0.00000 0.01871 0.01875 0.51505 D16 -0.98298 0.00095 0.00000 0.03736 0.03740 -0.94558 D17 1.04439 0.00114 0.00000 0.03678 0.03675 1.08114 D18 -3.06421 0.00048 0.00000 0.02077 0.02077 -3.04344 D19 -0.45423 -0.00065 0.00000 -0.03496 -0.03494 -0.48917 D20 1.71951 -0.00127 0.00000 -0.04863 -0.04857 1.67094 D21 -2.54638 -0.00141 0.00000 -0.04799 -0.04787 -2.59425 D22 3.00989 -0.00031 0.00000 -0.01668 -0.01671 2.99318 D23 -1.09956 -0.00093 0.00000 -0.03035 -0.03034 -1.12989 D24 0.91774 -0.00107 0.00000 -0.02971 -0.02964 0.88810 D25 -0.65643 -0.00074 0.00000 -0.00867 -0.00876 -0.66519 D26 -2.70025 -0.00052 0.00000 -0.00539 -0.00541 -2.70566 D27 1.48554 -0.00006 0.00000 0.00431 0.00433 1.48987 D28 -0.01772 0.00038 0.00000 0.00797 0.00797 -0.00974 D29 -2.18210 0.00103 0.00000 0.02381 0.02382 -2.15828 D30 2.03914 0.00145 0.00000 0.03246 0.03251 2.07165 D31 -2.07714 -0.00104 0.00000 -0.01941 -0.01941 -2.09654 D32 2.04166 -0.00039 0.00000 -0.00357 -0.00356 2.03810 D33 -0.02028 0.00003 0.00000 0.00508 0.00513 -0.01515 D34 2.14175 -0.00058 0.00000 -0.00988 -0.00988 2.13186 D35 -0.02264 0.00007 0.00000 0.00596 0.00597 -0.01668 D36 -2.08458 0.00049 0.00000 0.01461 0.01465 -2.06993 D37 -1.90194 -0.00028 0.00000 0.00085 0.00083 -1.90111 D38 -0.00476 -0.00029 0.00000 0.00152 0.00150 -0.00326 D39 2.35478 -0.00031 0.00000 0.00037 0.00037 2.35514 D40 0.80802 -0.00043 0.00000 -0.01439 -0.01436 0.79366 D41 -1.33317 -0.00104 0.00000 -0.02546 -0.02540 -1.35857 D42 2.85251 -0.00062 0.00000 -0.01693 -0.01683 2.83567 D43 1.75913 0.00071 0.00000 0.01280 0.01263 1.77176 D44 -0.14361 0.00084 0.00000 0.01236 0.01215 -0.13146 D45 -2.50452 0.00073 0.00000 0.01483 0.01470 -2.48982 D46 1.63655 -0.00105 0.00000 0.00027 0.00026 1.63681 D47 0.04843 -0.00044 0.00000 0.00024 0.00019 0.04862 D48 -3.08762 0.00011 0.00000 -0.00066 -0.00069 -3.08831 D49 -1.66584 0.00148 0.00000 0.00287 0.00296 -1.66288 D50 -0.03394 0.00017 0.00000 -0.00279 -0.00273 -0.03666 D51 3.10283 -0.00027 0.00000 -0.00155 -0.00142 3.10141 D52 -0.08225 0.00044 0.00000 0.01704 0.01724 -0.06501 D53 2.68945 -0.00071 0.00000 -0.02092 -0.02106 2.66838 D54 -2.74852 0.00074 0.00000 0.03393 0.03429 -2.71423 D55 0.02318 -0.00041 0.00000 -0.00403 -0.00401 0.01917 D56 2.10377 -0.00075 0.00000 0.00278 0.00274 2.10651 D57 -2.71758 0.00035 0.00000 0.00834 0.00833 -2.70925 D58 0.41700 -0.00035 0.00000 0.00949 0.00944 0.42644 D59 -1.50665 -0.00056 0.00000 -0.00315 -0.00315 -1.50980 D60 -0.04482 0.00054 0.00000 0.00242 0.00244 -0.04238 D61 3.08975 -0.00016 0.00000 0.00356 0.00356 3.09331 D62 1.58138 0.00034 0.00000 0.00158 0.00128 1.58267 D63 0.00564 0.00017 0.00000 0.00437 0.00432 0.00996 D64 -3.12976 0.00074 0.00000 0.00275 0.00262 -3.12714 D65 -1.92526 -0.00040 0.00000 -0.02805 -0.02803 -1.95329 D66 2.78219 -0.00056 0.00000 -0.02526 -0.02500 2.75719 D67 -0.35321 0.00000 0.00000 -0.02688 -0.02670 -0.37991 Item Value Threshold Converged? Maximum Force 0.012383 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.086932 0.001800 NO RMS Displacement 0.022458 0.001200 NO Predicted change in Energy=-4.688503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285477 0.678041 0.295870 2 6 0 1.280902 -0.715602 0.320463 3 6 0 0.078206 -1.376523 0.058354 4 6 0 0.087981 1.341275 0.044213 5 1 0 2.234387 1.233033 0.330052 6 1 0 2.224103 -1.277166 0.384104 7 1 0 0.072505 -2.476830 -0.031823 8 1 0 0.090031 2.432069 -0.119312 9 6 0 -1.232570 -0.767003 0.428600 10 1 0 -1.997087 -1.131318 -0.316408 11 1 0 -1.535722 -1.149711 1.439136 12 6 0 -1.228474 0.753098 0.413351 13 1 0 -1.546552 1.156069 1.411769 14 1 0 -1.976568 1.120206 -0.347420 15 8 0 -2.071957 -0.166467 -2.566925 16 6 0 0.117839 -0.800603 -1.961621 17 1 0 1.011554 -1.408996 -2.123128 18 6 0 0.084342 0.613493 -2.012985 19 1 0 0.946071 1.264314 -2.160946 20 8 0 -1.872759 2.056198 -2.605324 21 8 0 -1.750213 -2.376160 -2.509649 22 6 0 -1.238853 -1.279910 -2.347499 23 6 0 -1.294503 1.000398 -2.402436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393867 0.000000 3 C 2.394818 1.397139 0.000000 4 C 1.391836 2.393766 2.717853 0.000000 5 H 1.099824 2.169425 3.395986 2.168058 0.000000 6 H 2.170630 1.099560 2.172754 3.396288 2.510802 7 H 3.395865 2.164776 1.104011 3.818893 4.309034 8 H 2.162888 3.394026 3.812753 1.102986 2.497574 9 C 2.906257 2.516322 1.492223 2.517229 4.003704 10 H 3.797880 3.365062 2.123067 3.254424 4.890137 11 H 3.550619 3.061576 2.136063 3.284392 4.595787 12 C 2.517814 2.909068 2.523633 1.488378 3.496952 13 H 3.081255 3.562105 3.299332 2.139208 3.933386 14 H 3.354142 3.798337 3.258896 2.112962 4.266595 15 O 4.492344 4.458724 3.602711 3.708997 5.375469 16 C 2.940414 2.562782 2.100847 2.934605 3.723871 17 H 3.206604 2.554307 2.372985 3.621373 3.807063 18 C 2.603402 2.939937 2.872394 2.182142 3.239806 19 H 2.548501 3.192110 3.557036 2.367481 2.804604 20 O 4.504520 5.117488 4.762879 3.372783 5.114946 21 O 5.139503 4.467063 3.307118 4.870369 6.080067 22 C 4.146470 3.712901 2.744469 3.788322 5.054459 23 C 3.747141 4.122080 3.686404 2.830821 4.469191 6 7 8 9 10 6 H 0.000000 7 H 2.498312 0.000000 8 H 4.308842 4.909711 0.000000 9 C 3.494400 2.199709 3.504789 0.000000 10 H 4.281406 2.484875 4.134325 1.127940 0.000000 11 H 3.907124 2.551737 4.230955 1.122296 1.815249 12 C 4.005386 3.510436 2.200256 1.520183 2.162023 13 H 4.603756 4.231225 2.578912 2.182524 2.902020 14 H 4.891641 4.151743 2.458424 2.171934 2.251832 15 O 5.329010 4.045149 4.173415 3.168340 2.449769 16 C 3.188399 2.556543 3.720894 2.745522 2.699817 17 H 2.788165 2.528960 4.429251 3.458260 3.520407 18 C 3.728164 3.670864 2.625500 3.098607 3.202357 19 H 3.817036 4.392316 2.502943 3.946957 4.219426 20 O 6.068960 5.563749 3.189683 4.193447 3.926175 21 O 5.037537 3.077671 5.676203 3.389786 2.533947 22 C 4.410638 2.917984 4.528746 2.823091 2.173093 23 C 5.033159 4.424888 3.029731 3.338010 3.064206 11 12 13 14 15 11 H 0.000000 12 C 2.183419 0.000000 13 H 2.305968 1.122675 0.000000 14 H 2.922097 1.128355 1.811339 0.000000 15 O 4.159668 3.230961 4.225537 2.567260 0.000000 16 C 3.797537 3.141185 4.240109 3.268286 2.358755 17 H 4.386977 4.015732 5.061518 4.298706 3.353934 18 C 4.201266 2.762260 3.831859 2.697816 2.358986 19 H 4.994737 3.408371 4.357657 3.442595 3.364588 20 O 5.171953 3.350458 4.129610 2.446423 2.231904 21 O 4.140421 4.313745 5.281633 4.117165 2.233728 22 C 3.800485 3.428633 4.490075 3.210155 1.407823 23 C 4.408949 2.827397 3.825693 2.168561 1.411760 16 17 18 19 20 16 C 0.000000 17 H 1.093139 0.000000 18 C 1.415425 2.227626 0.000000 19 H 2.233737 2.674380 1.089971 0.000000 20 O 3.540924 4.534241 2.502500 2.961479 0.000000 21 O 2.504462 2.951637 3.542639 4.543632 4.435083 22 C 1.489715 2.265246 2.334035 3.358835 3.405573 23 C 2.330801 3.346803 1.484109 2.268951 1.220761 21 22 23 21 O 0.000000 22 C 1.220469 0.000000 23 C 3.408858 2.281649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.344120 0.583586 -0.631728 2 6 0 2.263772 -0.807199 -0.585618 3 6 0 1.271055 -1.385080 0.209720 4 6 0 1.454802 1.325659 0.140054 5 1 0 2.994276 1.080308 -1.366697 6 1 0 2.855947 -1.425040 -1.276005 7 1 0 1.120358 -2.478353 0.179958 8 1 0 1.403567 2.420437 0.015901 9 6 0 0.796055 -0.716396 1.456302 10 1 0 -0.284837 -1.003495 1.602921 11 1 0 1.375374 -1.123354 2.327120 12 6 0 0.892224 0.800149 1.413873 13 1 0 1.507423 1.178206 2.273525 14 1 0 -0.140097 1.242277 1.523512 15 8 0 -2.029397 0.058834 0.250391 16 6 0 -0.249110 -0.727145 -1.082478 17 1 0 0.132696 -1.379238 -1.872385 18 6 0 -0.211803 0.687399 -1.115651 19 1 0 0.248399 1.292526 -1.896723 20 8 0 -1.782343 2.265709 0.026649 21 8 0 -1.939701 -2.166302 0.076426 22 6 0 -1.421204 -1.109641 -0.246331 23 6 0 -1.340174 1.170301 -0.281285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277204 0.9110929 0.6904149 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.2758448251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.734961 Diff= 0.840D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.236631 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.127931 Diff=-0.891D+00 RMSDP= 0.238D-02. It= 4 PL= 0.395D-02 DiagD=F ESCF= -1.263867 Diff=-0.136D+00 RMSDP= 0.304D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.225806 Diff= 0.381D-01 RMSDP= 0.126D-03. It= 6 PL= 0.690D-03 DiagD=F ESCF= -1.226196 Diff=-0.389D-03 RMSDP= 0.130D-03. It= 7 PL= 0.924D-04 DiagD=F ESCF= -1.226449 Diff=-0.253D-03 RMSDP= 0.214D-04. It= 8 PL= 0.587D-04 DiagD=F ESCF= -1.226341 Diff= 0.108D-03 RMSDP= 0.157D-04. It= 9 PL= 0.410D-04 DiagD=F ESCF= -1.226345 Diff=-0.388D-05 RMSDP= 0.273D-04. It= 10 PL= 0.153D-04 DiagD=F ESCF= -1.226353 Diff=-0.797D-05 RMSDP= 0.515D-05. It= 11 PL= 0.123D-04 DiagD=F ESCF= -1.226350 Diff= 0.343D-05 RMSDP= 0.390D-05. 3-point extrapolation. It= 12 PL= 0.878D-05 DiagD=F ESCF= -1.226350 Diff=-0.239D-06 RMSDP= 0.103D-04. It= 13 PL= 0.345D-04 DiagD=F ESCF= -1.226350 Diff=-0.100D-06 RMSDP= 0.447D-05. It= 14 PL= 0.933D-05 DiagD=F ESCF= -1.226350 Diff= 0.202D-06 RMSDP= 0.340D-05. It= 15 PL= 0.718D-05 DiagD=F ESCF= -1.226350 Diff=-0.181D-06 RMSDP= 0.107D-04. It= 16 PL= 0.104D-05 DiagD=F ESCF= -1.226351 Diff=-0.102D-05 RMSDP= 0.959D-07. It= 17 PL= 0.827D-06 DiagD=F ESCF= -1.226350 Diff= 0.774D-06 RMSDP= 0.690D-07. Energy= -0.045068425600 NIter= 18. Dipole moment= 2.087272 -0.080212 -0.637335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052758 -0.000408849 0.005183306 2 6 0.000311825 0.000425199 0.003905408 3 6 0.000961698 -0.000020439 0.002858784 4 6 0.000223812 -0.000030051 -0.000398365 5 1 -0.000000902 -0.000018530 0.000587692 6 1 -0.000039281 0.000013159 0.000546101 7 1 -0.000265444 0.000321394 -0.001808727 8 1 -0.000220028 -0.000199731 -0.001178762 9 6 0.001138002 -0.000047204 -0.001847401 10 1 -0.004819660 -0.000848347 0.008368235 11 1 0.000360210 0.000656425 0.000439479 12 6 0.001668654 0.000404867 -0.001153539 13 1 0.000892336 -0.000483627 0.000509047 14 1 -0.005277995 0.000166425 0.008333203 15 8 -0.000466829 0.000543958 -0.002392030 16 6 0.000991466 0.000764577 -0.001079640 17 1 -0.000998390 -0.001268430 -0.003857282 18 6 -0.000145098 -0.001310870 0.002683522 19 1 -0.000613734 0.001237565 -0.005650495 20 8 -0.000156381 0.000985440 -0.000768935 21 8 -0.000165041 -0.000635685 -0.000277425 22 6 0.002927326 -0.000540875 -0.006287858 23 6 0.002640696 0.000293628 -0.006714319 ------------------------------------------------------------------- Cartesian Forces: Max 0.008368235 RMS 0.002504344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008379590 RMS 0.001232498 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 Eigenvalues --- -0.07076 0.00916 0.01395 0.01427 0.01764 Eigenvalues --- 0.01924 0.02060 0.02287 0.02496 0.02559 Eigenvalues --- 0.02954 0.03100 0.03443 0.03835 0.04266 Eigenvalues --- 0.04574 0.05043 0.05867 0.05954 0.06399 Eigenvalues --- 0.06442 0.07863 0.08499 0.10236 0.10347 Eigenvalues --- 0.10560 0.11319 0.11500 0.12694 0.13225 Eigenvalues --- 0.14338 0.14509 0.14902 0.16701 0.18881 Eigenvalues --- 0.20809 0.22561 0.23367 0.25998 0.26162 Eigenvalues --- 0.27462 0.30340 0.32669 0.34098 0.35216 Eigenvalues --- 0.35865 0.36127 0.36752 0.37090 0.38310 Eigenvalues --- 0.39968 0.41370 0.42590 0.44416 0.44914 Eigenvalues --- 0.51774 0.52249 0.57041 0.70701 0.72962 Eigenvalues --- 0.84903 1.21547 1.229151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14342 -0.11802 0.00078 0.16883 -0.13559 R6 R7 R8 R9 R10 1 0.00211 0.18810 -0.01043 -0.02924 -0.00471 R11 R12 R13 R14 R15 1 -0.01103 -0.00917 0.00684 0.01257 0.05832 R16 R17 R18 R19 R20 1 0.00512 -0.01375 0.04763 0.00776 0.00516 R21 R22 R23 R24 R25 1 -0.00631 -0.16574 -0.00930 0.00155 0.01424 R26 R27 A1 A2 A3 1 -0.00683 -0.00462 0.04805 -0.05540 0.01628 A4 A5 A6 A7 A8 1 0.05651 -0.05913 0.01487 0.05429 0.00426 A9 A10 A11 A12 A13 1 0.03517 0.04548 -0.01509 0.02152 0.05334 A14 A15 A16 A17 A18 1 -0.05863 0.05501 0.01119 -0.02255 -0.03716 A19 A20 A21 A22 A23 1 0.06279 0.04929 -0.03908 0.04071 -0.03894 A24 A25 A26 A27 A28 1 -0.01127 -0.00057 0.06265 -0.00468 0.10354 A29 A30 A31 A32 A33 1 -0.02514 0.04237 0.07563 0.02030 -0.03247 A34 A35 A36 A37 A38 1 0.00002 0.04817 -0.04734 -0.02917 0.00818 A39 A40 A41 A42 A43 1 0.02099 -0.01361 0.02363 -0.01683 -0.02604 A44 A45 D1 D2 D3 1 0.01227 0.01380 -0.01935 0.06465 -0.08765 D4 D5 D6 D7 D8 1 -0.00365 -0.02912 -0.20624 0.03280 -0.14433 D9 D10 D11 D12 D13 1 -0.00832 0.24798 -0.08487 0.17142 -0.20120 D14 D15 D16 D17 D18 1 -0.18993 -0.24393 0.04944 0.06071 0.00671 D19 D20 D21 D22 D23 1 0.19314 0.14784 0.14915 0.01819 -0.02710 D24 D25 D26 D27 D28 1 -0.02580 -0.11244 -0.07715 -0.02669 0.02870 D29 D30 D31 D32 D33 1 0.07380 0.10429 -0.05800 -0.01291 0.01758 D34 D35 D36 D37 D38 1 -0.03666 0.00843 0.03892 -0.01928 -0.05365 D39 D40 D41 D42 D43 1 -0.03269 0.06770 -0.01064 0.04252 0.01095 D44 D45 D46 D47 D48 1 0.03775 0.02458 0.00145 -0.05295 -0.05261 D49 D50 D51 D52 D53 1 0.01083 0.03107 0.03664 0.04961 0.19581 D54 D55 D56 D57 D58 1 -0.17947 -0.03327 -0.22652 -0.21067 -0.21120 D59 D60 D61 D62 D63 1 0.03788 0.05372 0.05320 -0.00473 0.00306 D64 D65 D66 D67 1 -0.00402 0.16727 0.17505 0.16797 RFO step: Lambda0=6.055052730D-05 Lambda=-6.64479802D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.02241363 RMS(Int)= 0.00031772 Iteration 2 RMS(Cart)= 0.00044924 RMS(Int)= 0.00009141 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63403 0.00048 0.00000 0.00213 0.00210 2.63613 R2 2.63019 0.00055 0.00000 0.00080 0.00081 2.63100 R3 2.07837 0.00001 0.00000 -0.00016 -0.00016 2.07821 R4 4.81597 0.00454 0.00000 0.09276 0.09259 4.90856 R5 2.64021 -0.00023 0.00000 -0.00249 -0.00251 2.63770 R6 2.07787 -0.00001 0.00000 0.00011 0.00011 2.07798 R7 4.82694 0.00442 0.00000 0.07571 0.07583 4.90277 R8 2.08628 -0.00017 0.00000 -0.00114 -0.00114 2.08514 R9 2.81989 0.00016 0.00000 -0.00151 -0.00147 2.81842 R10 2.08434 -0.00002 0.00000 -0.00064 -0.00064 2.08370 R11 2.81263 0.00037 0.00000 0.00061 0.00059 2.81322 R12 2.13150 0.00154 0.00000 -0.00315 -0.00311 2.12839 R13 2.12083 0.00007 0.00000 0.00234 0.00234 2.12318 R14 2.87273 0.00029 0.00000 0.00176 0.00182 2.87455 R15 4.10655 0.00838 0.00000 0.14317 0.14323 4.24978 R16 2.12155 0.00003 0.00000 0.00193 0.00193 2.12348 R17 2.13228 0.00162 0.00000 -0.00349 -0.00347 2.12881 R18 4.09799 0.00811 0.00000 0.13941 0.13939 4.23738 R19 2.66040 0.00108 0.00000 0.00082 0.00083 2.66123 R20 2.66784 0.00040 0.00000 -0.00124 -0.00127 2.66657 R21 2.06573 -0.00045 0.00000 0.00058 0.00055 2.06629 R22 2.67477 -0.00043 0.00000 -0.00494 -0.00496 2.66981 R23 2.81515 0.00028 0.00000 -0.00105 -0.00102 2.81414 R24 2.05975 0.00028 0.00000 0.00190 0.00193 2.06168 R25 2.80456 0.00046 0.00000 0.00312 0.00305 2.80761 R26 2.30690 0.00105 0.00000 -0.00032 -0.00032 2.30658 R27 2.30635 0.00068 0.00000 0.00003 0.00003 2.30639 A1 2.06781 0.00003 0.00000 -0.00185 -0.00205 2.06576 A2 2.10229 -0.00012 0.00000 -0.00093 -0.00083 2.10146 A3 2.10305 0.00010 0.00000 0.00190 0.00198 2.10503 A4 2.06291 0.00010 0.00000 0.00023 0.00013 2.06304 A5 2.10463 -0.00014 0.00000 -0.00188 -0.00183 2.10280 A6 2.10328 0.00006 0.00000 0.00155 0.00161 2.10490 A7 2.08430 0.00021 0.00000 0.00600 0.00603 2.09033 A8 2.11342 -0.00013 0.00000 -0.00905 -0.00915 2.10427 A9 2.00736 0.00002 0.00000 0.00512 0.00517 2.01252 A10 2.09031 0.00025 0.00000 0.00437 0.00438 2.09469 A11 2.12685 -0.00053 0.00000 -0.01345 -0.01366 2.11319 A12 2.01443 0.00017 0.00000 0.00302 0.00302 2.01745 A13 1.87504 0.00090 0.00000 0.02022 0.02019 1.89523 A14 1.89800 -0.00049 0.00000 -0.00950 -0.00954 1.88845 A15 1.98623 0.00006 0.00000 -0.00093 -0.00105 1.98518 A16 1.87706 -0.00012 0.00000 -0.00606 -0.00601 1.87105 A17 1.89460 -0.00020 0.00000 0.00424 0.00415 1.89875 A18 1.92916 -0.00013 0.00000 -0.00743 -0.00747 1.92170 A19 1.98551 -0.00109 0.00000 -0.03953 -0.03942 1.94609 A20 1.98235 0.00011 0.00000 -0.00058 -0.00078 1.98156 A21 1.90637 -0.00031 0.00000 -0.01012 -0.01014 1.89624 A22 1.86567 0.00048 0.00000 0.02024 0.02042 1.88609 A23 1.92755 -0.00027 0.00000 -0.00631 -0.00629 1.92126 A24 1.90742 0.00021 0.00000 0.00136 0.00112 1.90855 A25 1.87024 -0.00022 0.00000 -0.00393 -0.00388 1.86636 A26 1.99591 -0.00101 0.00000 -0.04189 -0.04185 1.95406 A27 1.88563 -0.00016 0.00000 -0.00120 -0.00125 1.88438 A28 2.17733 0.00028 0.00000 0.00985 0.00981 2.18714 A29 2.12613 -0.00029 0.00000 -0.01401 -0.01400 2.11213 A30 1.86554 0.00005 0.00000 0.00136 0.00135 1.86689 A31 2.19291 0.00007 0.00000 0.00599 0.00566 2.19857 A32 1.86708 0.00039 0.00000 -0.00052 -0.00054 1.86653 A33 2.14508 -0.00072 0.00000 -0.01868 -0.01890 2.12619 A34 1.45566 0.00096 0.00000 0.00761 0.00763 1.46329 A35 1.62448 -0.00061 0.00000 -0.00086 -0.00084 1.62365 A36 1.61021 0.00020 0.00000 -0.00551 -0.00554 1.60467 A37 1.90163 -0.00007 0.00000 0.00032 0.00032 1.90196 A38 2.02834 0.00007 0.00000 -0.00034 -0.00035 2.02800 A39 2.35320 0.00000 0.00000 0.00003 0.00003 2.35323 A40 1.55366 0.00040 0.00000 -0.00121 -0.00147 1.55220 A41 1.62877 -0.00086 0.00000 -0.00386 -0.00381 1.62497 A42 1.53151 0.00081 0.00000 0.00357 0.00366 1.53517 A43 1.90365 -0.00018 0.00000 0.00013 0.00020 1.90384 A44 2.02041 0.00006 0.00000 0.00189 0.00193 2.02234 A45 2.35912 0.00012 0.00000 -0.00202 -0.00212 2.35700 D1 0.02679 -0.00013 0.00000 -0.00723 -0.00734 0.01945 D2 3.00100 0.00002 0.00000 -0.00775 -0.00781 2.99319 D3 -2.96381 -0.00022 0.00000 -0.00087 -0.00093 -2.96474 D4 0.01039 -0.00006 0.00000 -0.00139 -0.00139 0.00900 D5 -2.99363 0.00015 0.00000 0.01628 0.01632 -2.97731 D6 0.50311 0.00048 0.00000 0.03573 0.03576 0.53887 D7 -0.00309 0.00022 0.00000 0.00966 0.00964 0.00655 D8 -2.78954 0.00055 0.00000 0.02912 0.02908 -2.76046 D9 3.03075 -0.00051 0.00000 -0.02693 -0.02688 3.00387 D10 -0.54570 -0.00025 0.00000 -0.02016 -0.02014 -0.56584 D11 0.05641 -0.00065 0.00000 -0.02606 -0.02607 0.03035 D12 2.76315 -0.00038 0.00000 -0.01929 -0.01933 2.74382 D13 2.61291 0.00058 0.00000 0.03640 0.03651 2.64942 D14 -1.64356 0.00067 0.00000 0.03512 0.03514 -1.60843 D15 0.51505 0.00017 0.00000 0.01764 0.01767 0.53272 D16 -0.94558 0.00087 0.00000 0.04330 0.04337 -0.90221 D17 1.08114 0.00096 0.00000 0.04202 0.04199 1.12313 D18 -3.04344 0.00046 0.00000 0.02453 0.02453 -3.01891 D19 -0.48917 -0.00052 0.00000 -0.03548 -0.03544 -0.52461 D20 1.67094 -0.00103 0.00000 -0.05178 -0.05171 1.61923 D21 -2.59425 -0.00118 0.00000 -0.05072 -0.05063 -2.64488 D22 2.99318 -0.00023 0.00000 -0.01725 -0.01727 2.97591 D23 -1.12989 -0.00074 0.00000 -0.03356 -0.03354 -1.16343 D24 0.88810 -0.00089 0.00000 -0.03249 -0.03246 0.85564 D25 -0.66519 -0.00055 0.00000 -0.01286 -0.01294 -0.67813 D26 -2.70566 -0.00038 0.00000 -0.00905 -0.00902 -2.71468 D27 1.48987 -0.00004 0.00000 0.00088 0.00097 1.49083 D28 -0.00974 0.00028 0.00000 0.00904 0.00904 -0.00070 D29 -2.15828 0.00082 0.00000 0.02757 0.02758 -2.13071 D30 2.07165 0.00111 0.00000 0.03527 0.03532 2.10697 D31 -2.09654 -0.00076 0.00000 -0.01889 -0.01889 -2.11543 D32 2.03810 -0.00022 0.00000 -0.00036 -0.00035 2.03775 D33 -0.01515 0.00007 0.00000 0.00734 0.00739 -0.00776 D34 2.13186 -0.00042 0.00000 -0.00980 -0.00979 2.12208 D35 -0.01668 0.00012 0.00000 0.00873 0.00875 -0.00793 D36 -2.06993 0.00041 0.00000 0.01643 0.01649 -2.05344 D37 -1.90111 -0.00005 0.00000 0.00485 0.00482 -1.89630 D38 -0.00326 -0.00004 0.00000 0.00540 0.00537 0.00210 D39 2.35514 -0.00008 0.00000 0.00469 0.00468 2.35983 D40 0.79366 -0.00021 0.00000 -0.01354 -0.01352 0.78014 D41 -1.35857 -0.00076 0.00000 -0.02616 -0.02613 -1.38470 D42 2.83567 -0.00043 0.00000 -0.01709 -0.01700 2.81867 D43 1.77176 0.00048 0.00000 0.01175 0.01157 1.78333 D44 -0.13146 0.00064 0.00000 0.01170 0.01145 -0.12001 D45 -2.48982 0.00049 0.00000 0.01357 0.01344 -2.47638 D46 1.63681 -0.00071 0.00000 0.00036 0.00036 1.63717 D47 0.04862 -0.00040 0.00000 -0.00129 -0.00132 0.04729 D48 -3.08831 -0.00002 0.00000 -0.00202 -0.00203 -3.09034 D49 -1.66288 0.00098 0.00000 0.00299 0.00309 -1.65980 D50 -0.03666 0.00021 0.00000 -0.00150 -0.00145 -0.03811 D51 3.10141 -0.00012 0.00000 -0.00031 -0.00019 3.10122 D52 -0.06501 0.00050 0.00000 0.02294 0.02315 -0.04186 D53 2.66838 -0.00033 0.00000 -0.01466 -0.01470 2.65368 D54 -2.71423 0.00051 0.00000 0.03316 0.03344 -2.68079 D55 0.01917 -0.00031 0.00000 -0.00444 -0.00441 0.01475 D56 2.10651 -0.00053 0.00000 -0.00230 -0.00233 2.10418 D57 -2.70925 0.00027 0.00000 0.00546 0.00547 -2.70378 D58 0.42644 -0.00020 0.00000 0.00638 0.00636 0.43280 D59 -1.50980 -0.00036 0.00000 -0.00411 -0.00414 -1.51395 D60 -0.04238 0.00045 0.00000 0.00365 0.00365 -0.03873 D61 3.09331 -0.00003 0.00000 0.00456 0.00455 3.09786 D62 1.58267 0.00020 0.00000 0.00124 0.00094 1.58361 D63 0.00996 0.00008 0.00000 0.00385 0.00380 0.01376 D64 -3.12714 0.00050 0.00000 0.00231 0.00218 -3.12495 D65 -1.95329 -0.00038 0.00000 -0.02813 -0.02815 -1.98144 D66 2.75719 -0.00050 0.00000 -0.02552 -0.02529 2.73190 D67 -0.37991 -0.00008 0.00000 -0.02706 -0.02691 -0.40682 Item Value Threshold Converged? Maximum Force 0.008380 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.088250 0.001800 NO RMS Displacement 0.022412 0.001200 NO Predicted change in Energy=-3.034708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278187 0.676737 0.310100 2 6 0 1.273286 -0.717916 0.339860 3 6 0 0.075262 -1.379393 0.065127 4 6 0 0.084216 1.336472 0.031558 5 1 0 2.226919 1.231080 0.355274 6 1 0 2.216700 -1.277503 0.417266 7 1 0 0.068850 -2.477033 -0.047373 8 1 0 0.084643 2.423672 -0.152347 9 6 0 -1.231987 -0.769671 0.444263 10 1 0 -2.020916 -1.138962 -0.269708 11 1 0 -1.509263 -1.141962 1.467421 12 6 0 -1.226930 0.751341 0.424892 13 1 0 -1.509792 1.150993 1.436305 14 1 0 -2.005324 1.117992 -0.302236 15 8 0 -2.065840 -0.163122 -2.594960 16 6 0 0.121700 -0.794923 -1.978451 17 1 0 1.009125 -1.411307 -2.146205 18 6 0 0.087233 0.616709 -2.024463 19 1 0 0.941575 1.273314 -2.195452 20 8 0 -1.865819 2.060150 -2.629420 21 8 0 -1.741364 -2.372514 -2.535368 22 6 0 -1.231922 -1.275651 -2.371206 23 6 0 -1.290396 1.003402 -2.424443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394979 0.000000 3 C 2.394726 1.395812 0.000000 4 C 1.392265 2.393627 2.716088 0.000000 5 H 1.099741 2.169848 3.395348 2.169579 0.000000 6 H 2.170564 1.099618 2.172589 3.395457 2.509370 7 H 3.396549 2.166819 1.103408 3.814353 4.309233 8 H 2.165684 3.394807 3.809290 1.102645 2.503858 9 C 2.900184 2.507981 1.491444 2.517649 3.996868 10 H 3.810121 3.376480 2.136325 3.263452 4.904264 11 H 3.523767 3.032126 2.129206 3.277730 4.563689 12 C 2.508855 2.901211 2.522927 1.488689 3.487703 13 H 3.044024 3.527114 3.285632 2.132740 3.890765 14 H 3.369140 3.812103 3.271197 2.127283 4.284506 15 O 4.508575 4.480036 3.624872 3.710811 5.392166 16 C 2.956469 2.589719 2.126023 2.929913 3.739372 17 H 3.235082 2.594434 2.400647 3.626072 3.837008 18 C 2.621480 2.962763 2.889802 2.178369 3.258658 19 H 2.597499 3.240808 3.591319 2.387179 2.856588 20 O 4.520993 5.136950 4.781092 3.377447 5.132861 21 O 5.149010 4.482493 3.324002 4.866049 6.090071 22 C 4.159551 3.733231 2.766805 3.785324 5.067640 23 C 3.765907 4.144487 3.706844 2.834155 4.488894 6 7 8 9 10 6 H 0.000000 7 H 2.503601 0.000000 8 H 4.309156 4.901855 0.000000 9 C 3.485982 2.202037 3.505268 0.000000 10 H 4.295174 2.491383 4.139990 1.126294 0.000000 11 H 3.873500 2.562705 4.228230 1.123537 1.810915 12 C 3.996856 3.510623 2.202299 1.521144 2.164746 13 H 4.563199 4.225634 2.585682 2.179513 2.900969 14 H 4.907298 4.158288 2.468852 2.172230 2.257243 15 O 5.353083 4.049850 4.157215 3.209375 2.522118 16 C 3.218908 2.561513 3.700728 2.775365 2.762059 17 H 2.836816 2.534754 4.420091 3.484939 3.574431 18 C 3.752960 3.671574 2.601912 3.123619 3.256661 19 H 3.867674 4.409194 2.496384 3.983246 4.278308 20 O 6.090089 5.567400 3.173695 4.225773 3.978268 21 O 5.058000 3.078623 5.658312 3.421515 2.594806 22 C 4.434926 2.921562 4.510174 2.860573 2.248886 23 C 5.057426 4.428480 3.011697 3.372933 3.125103 11 12 13 14 15 11 H 0.000000 12 C 2.179719 0.000000 13 H 2.293166 1.123695 0.000000 14 H 2.912929 1.126519 1.808084 0.000000 15 O 4.215548 3.264891 4.276352 2.627070 0.000000 16 C 3.828121 3.160031 4.255457 3.315596 2.358938 17 H 4.412835 4.035780 5.073923 4.345627 3.348844 18 C 4.223148 2.782893 3.848749 2.756111 2.359942 19 H 5.025614 3.441086 4.383357 3.506081 3.356709 20 O 5.211982 3.383782 4.181321 2.514540 2.232518 21 O 4.194097 4.334311 5.314407 4.152131 2.233887 22 C 3.850954 3.453532 4.523600 3.257041 1.408264 23 C 4.449393 2.861166 3.869793 2.242324 1.411088 16 17 18 19 20 16 C 0.000000 17 H 1.093431 0.000000 18 C 1.412802 2.231043 0.000000 19 H 2.235372 2.685922 1.090993 0.000000 20 O 3.539129 4.533190 2.502780 2.947693 0.000000 21 O 2.503988 2.939482 3.541221 4.539357 4.435408 22 C 1.489177 2.256395 2.332686 3.354430 3.405300 23 C 2.329570 3.346047 1.485725 2.259863 1.220591 21 22 23 21 O 0.000000 22 C 1.220487 0.000000 23 C 3.407710 2.280425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.340021 0.604278 -0.645910 2 6 0 2.276845 -0.788494 -0.599402 3 6 0 1.294477 -1.378026 0.197905 4 6 0 1.436512 1.333300 0.122594 5 1 0 2.982892 1.107989 -1.382403 6 1 0 2.875129 -1.397453 -1.292500 7 1 0 1.135261 -2.469007 0.154100 8 1 0 1.356075 2.425174 -0.008433 9 6 0 0.841798 -0.717629 1.456221 10 1 0 -0.224483 -1.019875 1.656798 11 1 0 1.464355 -1.113199 2.303737 12 6 0 0.920916 0.800860 1.413665 13 1 0 1.577178 1.176435 2.244901 14 1 0 -0.105199 1.233068 1.584925 15 8 0 -2.039710 0.042674 0.265028 16 6 0 -0.265328 -0.721149 -1.088756 17 1 0 0.100979 -1.374864 -1.885040 18 6 0 -0.237843 0.691158 -1.114128 19 1 0 0.182424 1.309721 -1.908497 20 8 0 -1.812467 2.252767 0.045978 21 8 0 -1.929013 -2.180962 0.082164 22 6 0 -1.424647 -1.118053 -0.242533 23 6 0 -1.365267 1.161451 -0.268481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255734 0.9011896 0.6854759 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.1168589268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.639596 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.321227 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.212514 Diff=-0.891D+00 RMSDP= 0.239D-02. It= 4 PL= 0.389D-02 DiagD=F ESCF= -1.348602 Diff=-0.136D+00 RMSDP= 0.303D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.310463 Diff= 0.381D-01 RMSDP= 0.127D-03. It= 6 PL= 0.695D-03 DiagD=F ESCF= -1.310854 Diff=-0.391D-03 RMSDP= 0.130D-03. It= 7 PL= 0.913D-04 DiagD=F ESCF= -1.311108 Diff=-0.255D-03 RMSDP= 0.214D-04. It= 8 PL= 0.637D-04 DiagD=F ESCF= -1.311000 Diff= 0.108D-03 RMSDP= 0.157D-04. It= 9 PL= 0.448D-04 DiagD=F ESCF= -1.311004 Diff=-0.390D-05 RMSDP= 0.283D-04. It= 10 PL= 0.147D-04 DiagD=F ESCF= -1.311012 Diff=-0.846D-05 RMSDP= 0.490D-05. It= 11 PL= 0.125D-04 DiagD=F ESCF= -1.311008 Diff= 0.387D-05 RMSDP= 0.371D-05. 3-point extrapolation. It= 12 PL= 0.882D-05 DiagD=F ESCF= -1.311009 Diff=-0.215D-06 RMSDP= 0.959D-05. It= 13 PL= 0.342D-04 DiagD=F ESCF= -1.311009 Diff=-0.950D-07 RMSDP= 0.427D-05. It= 14 PL= 0.948D-05 DiagD=F ESCF= -1.311008 Diff= 0.190D-06 RMSDP= 0.324D-05. It= 15 PL= 0.723D-05 DiagD=F ESCF= -1.311009 Diff=-0.165D-06 RMSDP= 0.999D-05. It= 16 PL= 0.982D-06 DiagD=F ESCF= -1.311010 Diff=-0.895D-06 RMSDP= 0.108D-06. It= 17 PL= 0.869D-06 DiagD=F ESCF= -1.311009 Diff= 0.670D-06 RMSDP= 0.796D-07. Energy= -0.048179632841 NIter= 18. Dipole moment= 2.077789 -0.058494 -0.662826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854313 -0.000337024 0.003052641 2 6 0.000415444 0.000307422 0.002153277 3 6 0.000451627 -0.000026098 0.001872866 4 6 -0.000087840 0.000091989 -0.000367679 5 1 -0.000026642 -0.000003887 0.000396717 6 1 -0.000056133 0.000003689 0.000328740 7 1 -0.000218900 0.000266408 -0.001347043 8 1 -0.000158415 -0.000104127 -0.000754334 9 6 0.000697272 0.000234946 -0.001168363 10 1 -0.002891574 -0.001063872 0.005185706 11 1 0.000164686 0.000471715 0.000269682 12 6 0.001028396 -0.000020477 -0.000936124 13 1 0.000641403 -0.000356323 0.000322863 14 1 -0.003465197 0.000437102 0.005300535 15 8 -0.000286202 0.000448860 -0.001875878 16 6 0.000963926 -0.000487535 -0.001073543 17 1 -0.000694480 -0.000414127 -0.001763460 18 6 0.000094403 -0.000193442 0.001736706 19 1 -0.000302036 0.000491022 -0.003349757 20 8 -0.000152300 0.000699176 -0.000455489 21 8 -0.000122618 -0.000327248 -0.000047617 22 6 0.001652769 -0.000358631 -0.003629820 23 6 0.001498098 0.000240462 -0.003850627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005300535 RMS 0.001530993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005112725 RMS 0.000756242 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 Eigenvalues --- -0.07072 0.00931 0.01368 0.01396 0.01763 Eigenvalues --- 0.01889 0.02059 0.02251 0.02458 0.02518 Eigenvalues --- 0.02934 0.03096 0.03441 0.03831 0.04263 Eigenvalues --- 0.04571 0.05039 0.05860 0.05947 0.06395 Eigenvalues --- 0.06437 0.07840 0.08366 0.10212 0.10341 Eigenvalues --- 0.10469 0.11306 0.11489 0.12679 0.13208 Eigenvalues --- 0.14289 0.14431 0.14877 0.16604 0.18849 Eigenvalues --- 0.20756 0.22484 0.23317 0.25930 0.26095 Eigenvalues --- 0.27365 0.30305 0.32660 0.34083 0.35211 Eigenvalues --- 0.35854 0.36117 0.36740 0.37069 0.38266 Eigenvalues --- 0.39941 0.41353 0.42559 0.44328 0.44869 Eigenvalues --- 0.51641 0.52181 0.56974 0.70519 0.72875 Eigenvalues --- 0.84853 1.21531 1.229141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14286 -0.11834 0.00079 0.16956 -0.13579 R6 R7 R8 R9 R10 1 0.00212 0.18845 -0.01042 -0.02895 -0.00472 R11 R12 R13 R14 R15 1 -0.01084 -0.00928 0.00687 0.01328 0.05876 R16 R17 R18 R19 R20 1 0.00513 -0.01350 0.04847 0.00759 0.00481 R21 R22 R23 R24 R25 1 -0.00615 -0.16571 -0.00912 0.00150 0.01406 R26 R27 A1 A2 A3 1 -0.00686 -0.00461 0.04997 -0.05619 0.01553 A4 A5 A6 A7 A8 1 0.05839 -0.06008 0.01403 0.05275 0.00643 A9 A10 A11 A12 A13 1 0.03365 0.04539 -0.01171 0.02157 0.05190 A14 A15 A16 A17 A18 1 -0.05930 0.05640 0.01161 -0.02369 -0.03765 A19 A20 A21 A22 A23 1 0.06275 0.05064 -0.03954 0.03910 -0.03935 A24 A25 A26 A27 A28 1 -0.01209 -0.00016 0.06269 -0.00422 0.10531 A29 A30 A31 A32 A33 1 -0.02471 0.04199 0.07819 0.02069 -0.02970 A34 A35 A36 A37 A38 1 -0.00021 0.04845 -0.04707 -0.02935 0.00794 A39 A40 A41 A42 A43 1 0.02141 -0.01396 0.02352 -0.01670 -0.02649 A44 A45 D1 D2 D3 1 0.01216 0.01435 -0.01975 0.06432 -0.08792 D4 D5 D6 D7 D8 1 -0.00385 -0.02900 -0.20569 0.03260 -0.14409 D9 D10 D11 D12 D13 1 -0.00863 0.24774 -0.08539 0.17097 -0.19944 D14 D15 D16 D17 D18 1 -0.18993 -0.24378 0.05095 0.06046 0.00661 D19 D20 D21 D22 D23 1 0.19270 0.14754 0.14739 0.01813 -0.02704 D24 D25 D26 D27 D28 1 -0.02719 -0.11459 -0.07789 -0.02682 0.02899 D29 D30 D31 D32 D33 1 0.07389 0.10417 -0.05774 -0.01283 0.01744 D34 D35 D36 D37 D38 1 -0.03638 0.00852 0.03880 -0.02055 -0.05474 D39 D40 D41 D42 D43 1 -0.03342 0.06897 -0.01105 0.04252 0.01192 D44 D45 D46 D47 D48 1 0.03919 0.02541 0.00180 -0.05258 -0.05196 D49 D50 D51 D52 D53 1 0.01077 0.03086 0.03665 0.05138 0.19768 D54 D55 D56 D57 D58 1 -0.17972 -0.03342 -0.22516 -0.20948 -0.21036 D59 D60 D61 D62 D63 1 0.03802 0.05370 0.05282 -0.00485 0.00324 D64 D65 D66 D67 1 -0.00411 0.16693 0.17502 0.16767 RFO step: Lambda0=1.163663446D-05 Lambda=-3.18951704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.02227090 RMS(Int)= 0.00033047 Iteration 2 RMS(Cart)= 0.00047004 RMS(Int)= 0.00008998 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63613 0.00020 0.00000 0.00225 0.00222 2.63835 R2 2.63100 0.00061 0.00000 0.00132 0.00133 2.63233 R3 2.07821 -0.00001 0.00000 -0.00026 -0.00026 2.07795 R4 4.90856 0.00248 0.00000 0.08791 0.08773 4.99630 R5 2.63770 0.00010 0.00000 -0.00268 -0.00271 2.63500 R6 2.07798 -0.00003 0.00000 0.00001 0.00001 2.07799 R7 4.90277 0.00240 0.00000 0.06747 0.06761 4.97038 R8 2.08514 -0.00013 0.00000 -0.00111 -0.00111 2.08403 R9 2.81842 0.00011 0.00000 -0.00178 -0.00174 2.81668 R10 2.08370 0.00002 0.00000 -0.00053 -0.00053 2.08317 R11 2.81322 0.00023 0.00000 0.00081 0.00079 2.81400 R12 2.12839 0.00099 0.00000 -0.00268 -0.00264 2.12574 R13 2.12318 0.00005 0.00000 0.00249 0.00249 2.12567 R14 2.87455 0.00020 0.00000 0.00173 0.00184 2.87638 R15 4.24978 0.00501 0.00000 0.14094 0.14100 4.39078 R16 2.12348 0.00000 0.00000 0.00212 0.00212 2.12560 R17 2.12881 0.00115 0.00000 -0.00313 -0.00309 2.12572 R18 4.23738 0.00511 0.00000 0.13800 0.13797 4.37535 R19 2.66123 0.00093 0.00000 0.00107 0.00106 2.66229 R20 2.66657 0.00038 0.00000 -0.00147 -0.00153 2.66504 R21 2.06629 -0.00058 0.00000 -0.00009 -0.00012 2.06617 R22 2.66981 0.00022 0.00000 -0.00469 -0.00473 2.66508 R23 2.81414 0.00025 0.00000 -0.00131 -0.00126 2.81287 R24 2.06168 0.00012 0.00000 0.00194 0.00197 2.06365 R25 2.80761 0.00051 0.00000 0.00325 0.00317 2.81078 R26 2.30658 0.00075 0.00000 -0.00023 -0.00023 2.30635 R27 2.30639 0.00035 0.00000 0.00004 0.00004 2.30643 A1 2.06576 -0.00003 0.00000 -0.00223 -0.00242 2.06334 A2 2.10146 -0.00004 0.00000 -0.00049 -0.00040 2.10106 A3 2.10503 0.00007 0.00000 0.00188 0.00196 2.10698 A4 2.06304 0.00004 0.00000 -0.00027 -0.00035 2.06270 A5 2.10280 -0.00006 0.00000 -0.00149 -0.00145 2.10135 A6 2.10490 0.00004 0.00000 0.00166 0.00171 2.10660 A7 2.09033 0.00013 0.00000 0.00663 0.00663 2.09696 A8 2.10427 -0.00003 0.00000 -0.00781 -0.00790 2.09636 A9 2.01252 -0.00003 0.00000 0.00560 0.00562 2.01815 A10 2.09469 0.00017 0.00000 0.00463 0.00463 2.09932 A11 2.11319 -0.00034 0.00000 -0.01362 -0.01381 2.09939 A12 2.01745 0.00009 0.00000 0.00279 0.00279 2.02024 A13 1.89523 0.00052 0.00000 0.01867 0.01856 1.91379 A14 1.88845 -0.00022 0.00000 -0.00885 -0.00888 1.87957 A15 1.98518 -0.00004 0.00000 -0.00156 -0.00166 1.98352 A16 1.87105 -0.00014 0.00000 -0.00689 -0.00683 1.86422 A17 1.89875 -0.00002 0.00000 0.00710 0.00708 1.90584 A18 1.92170 -0.00010 0.00000 -0.00853 -0.00862 1.91308 A19 1.94609 -0.00070 0.00000 -0.03877 -0.03867 1.90742 A20 1.98156 0.00014 0.00000 -0.00064 -0.00086 1.98070 A21 1.89624 -0.00025 0.00000 -0.01124 -0.01125 1.88499 A22 1.88609 0.00022 0.00000 0.02008 0.02020 1.90630 A23 1.92126 -0.00021 0.00000 -0.00760 -0.00763 1.91363 A24 1.90855 0.00021 0.00000 0.00345 0.00326 1.91181 A25 1.86636 -0.00012 0.00000 -0.00382 -0.00378 1.86258 A26 1.95406 -0.00080 0.00000 -0.04381 -0.04370 1.91036 A27 1.88438 -0.00004 0.00000 -0.00104 -0.00110 1.88327 A28 2.18714 0.00010 0.00000 0.00830 0.00829 2.19543 A29 2.11213 0.00004 0.00000 -0.00893 -0.00890 2.10323 A30 1.86689 -0.00007 0.00000 0.00135 0.00133 1.86821 A31 2.19857 -0.00012 0.00000 0.00371 0.00343 2.20200 A32 1.86653 0.00028 0.00000 -0.00050 -0.00052 1.86601 A33 2.12619 -0.00034 0.00000 -0.01690 -0.01712 2.10907 A34 1.46329 0.00065 0.00000 0.01012 0.01017 1.47346 A35 1.62365 -0.00032 0.00000 0.00050 0.00051 1.62416 A36 1.60467 0.00004 0.00000 -0.00812 -0.00815 1.59652 A37 1.90196 0.00001 0.00000 0.00032 0.00034 1.90229 A38 2.02800 0.00008 0.00000 -0.00054 -0.00055 2.02745 A39 2.35323 -0.00009 0.00000 0.00021 0.00021 2.35343 A40 1.55220 0.00023 0.00000 -0.00091 -0.00116 1.55104 A41 1.62497 -0.00037 0.00000 -0.00166 -0.00163 1.62333 A42 1.53517 0.00045 0.00000 0.00262 0.00274 1.53791 A43 1.90384 -0.00017 0.00000 0.00006 0.00014 1.90398 A44 2.02234 0.00007 0.00000 0.00238 0.00241 2.02475 A45 2.35700 0.00010 0.00000 -0.00244 -0.00255 2.35445 D1 0.01945 -0.00015 0.00000 -0.00811 -0.00823 0.01122 D2 2.99319 -0.00004 0.00000 -0.00865 -0.00870 2.98450 D3 -2.96474 -0.00018 0.00000 -0.00228 -0.00235 -2.96709 D4 0.00900 -0.00007 0.00000 -0.00282 -0.00281 0.00619 D5 -2.97731 0.00009 0.00000 0.01611 0.01615 -2.96116 D6 0.53887 0.00034 0.00000 0.03481 0.03481 0.57368 D7 0.00655 0.00011 0.00000 0.01005 0.01002 0.01657 D8 -2.76046 0.00035 0.00000 0.02874 0.02869 -2.73177 D9 3.00387 -0.00035 0.00000 -0.03154 -0.03147 2.97240 D10 -0.56584 -0.00016 0.00000 -0.01838 -0.01834 -0.58417 D11 0.03035 -0.00045 0.00000 -0.03069 -0.03069 -0.00034 D12 2.74382 -0.00026 0.00000 -0.01752 -0.01755 2.72627 D13 2.64942 0.00048 0.00000 0.03752 0.03767 2.68708 D14 -1.60843 0.00048 0.00000 0.03455 0.03457 -1.57385 D15 0.53272 0.00016 0.00000 0.01607 0.01608 0.54880 D16 -0.90221 0.00070 0.00000 0.05056 0.05066 -0.85155 D17 1.12313 0.00070 0.00000 0.04759 0.04757 1.17070 D18 -3.01891 0.00039 0.00000 0.02910 0.02908 -2.98983 D19 -0.52461 -0.00032 0.00000 -0.03454 -0.03448 -0.55909 D20 1.61923 -0.00068 0.00000 -0.05303 -0.05295 1.56628 D21 -2.64488 -0.00084 0.00000 -0.05276 -0.05271 -2.69758 D22 2.97591 -0.00011 0.00000 -0.01720 -0.01721 2.95871 D23 -1.16343 -0.00047 0.00000 -0.03569 -0.03567 -1.19911 D24 0.85564 -0.00063 0.00000 -0.03542 -0.03543 0.82021 D25 -0.67813 -0.00024 0.00000 -0.01789 -0.01794 -0.69607 D26 -2.71468 -0.00019 0.00000 -0.01345 -0.01335 -2.72803 D27 1.49083 0.00002 0.00000 -0.00331 -0.00311 1.48773 D28 -0.00070 0.00014 0.00000 0.00962 0.00962 0.00892 D29 -2.13071 0.00052 0.00000 0.03031 0.03030 -2.10040 D30 2.10697 0.00066 0.00000 0.03734 0.03739 2.14436 D31 -2.11543 -0.00048 0.00000 -0.01832 -0.01831 -2.13374 D32 2.03775 -0.00010 0.00000 0.00236 0.00237 2.04012 D33 -0.00776 0.00005 0.00000 0.00940 0.00946 0.00170 D34 2.12208 -0.00024 0.00000 -0.00929 -0.00927 2.11281 D35 -0.00793 0.00014 0.00000 0.01140 0.01142 0.00349 D36 -2.05344 0.00028 0.00000 0.01843 0.01850 -2.03493 D37 -1.89630 0.00018 0.00000 0.01036 0.01030 -1.88600 D38 0.00210 0.00023 0.00000 0.01084 0.01081 0.01291 D39 2.35983 0.00011 0.00000 0.01022 0.01021 2.37004 D40 0.78014 0.00002 0.00000 -0.01145 -0.01144 0.76871 D41 -1.38470 -0.00042 0.00000 -0.02576 -0.02582 -1.41052 D42 2.81867 -0.00022 0.00000 -0.01640 -0.01635 2.80232 D43 1.78333 0.00026 0.00000 0.00991 0.00974 1.79307 D44 -0.12001 0.00042 0.00000 0.00990 0.00965 -0.11035 D45 -2.47638 0.00030 0.00000 0.01225 0.01211 -2.46428 D46 1.63717 -0.00050 0.00000 0.00015 0.00015 1.63732 D47 0.04729 -0.00037 0.00000 -0.00381 -0.00383 0.04346 D48 -3.09034 -0.00014 0.00000 -0.00390 -0.00390 -3.09424 D49 -1.65980 0.00058 0.00000 0.00299 0.00309 -1.65671 D50 -0.03811 0.00028 0.00000 0.00092 0.00096 -0.03715 D51 3.10122 -0.00003 0.00000 0.00061 0.00071 3.10193 D52 -0.04186 0.00045 0.00000 0.02962 0.02982 -0.01204 D53 2.65368 -0.00002 0.00000 -0.00629 -0.00626 2.64742 D54 -2.68079 0.00030 0.00000 0.03129 0.03149 -2.64930 D55 0.01475 -0.00017 0.00000 -0.00463 -0.00459 0.01016 D56 2.10418 -0.00040 0.00000 -0.00979 -0.00981 2.09437 D57 -2.70378 0.00018 0.00000 0.00109 0.00112 -2.70266 D58 0.43280 -0.00012 0.00000 0.00120 0.00121 0.43401 D59 -1.51395 -0.00023 0.00000 -0.00555 -0.00560 -1.51955 D60 -0.03873 0.00034 0.00000 0.00534 0.00533 -0.03340 D61 3.09786 0.00004 0.00000 0.00544 0.00542 3.10327 D62 1.58361 0.00005 0.00000 0.00095 0.00065 1.58426 D63 0.01376 -0.00005 0.00000 0.00249 0.00244 0.01620 D64 -3.12495 0.00033 0.00000 0.00287 0.00274 -3.12221 D65 -1.98144 -0.00033 0.00000 -0.02696 -0.02701 -2.00845 D66 2.73190 -0.00044 0.00000 -0.02542 -0.02523 2.70667 D67 -0.40682 -0.00006 0.00000 -0.02504 -0.02492 -0.43174 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.089967 0.001800 NO RMS Displacement 0.022291 0.001200 NO Predicted change in Energy=-1.625593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269826 0.675910 0.322924 2 6 0 1.265569 -0.719773 0.358886 3 6 0 0.072313 -1.382278 0.073367 4 6 0 0.078887 1.330580 0.017250 5 1 0 2.217512 1.230786 0.378938 6 1 0 2.209264 -1.276925 0.449395 7 1 0 0.065659 -2.476362 -0.065021 8 1 0 0.076739 2.413703 -0.187803 9 6 0 -1.232100 -0.773304 0.459783 10 1 0 -2.042922 -1.151449 -0.222099 11 1 0 -1.483875 -1.133061 1.495389 12 6 0 -1.226603 0.748600 0.434898 13 1 0 -1.472002 1.144394 1.458782 14 1 0 -2.034192 1.116477 -0.256355 15 8 0 -2.059271 -0.157773 -2.622002 16 6 0 0.125868 -0.789807 -1.996583 17 1 0 1.008287 -1.412975 -2.165257 18 6 0 0.091615 0.619512 -2.036462 19 1 0 0.939843 1.279530 -2.229938 20 8 0 -1.856454 2.066203 -2.650288 21 8 0 -1.735000 -2.367234 -2.559027 22 6 0 -1.225731 -1.270412 -2.393894 23 6 0 -1.285093 1.007562 -2.444449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.394255 1.394379 0.000000 4 C 1.392970 2.393507 2.713446 0.000000 5 H 1.099605 2.170547 3.394606 2.171288 0.000000 6 H 2.170738 1.099623 2.172339 3.394751 2.508714 7 H 3.396666 2.169121 1.102821 3.807853 4.309352 8 H 2.168922 3.395712 3.804958 1.102365 2.510656 9 C 2.894579 2.500279 1.490524 2.518104 3.990330 10 H 3.822380 3.386739 2.148209 3.274115 4.918087 11 H 3.497130 3.003646 2.122729 3.270572 4.531500 12 C 2.499996 2.893582 2.521612 1.489105 3.478154 13 H 3.004542 3.489869 3.269306 2.125544 3.845262 14 H 3.383223 3.826063 3.284792 2.141449 4.300424 15 O 4.522223 4.500678 3.648023 3.708445 5.405978 16 C 2.972722 2.617644 2.153736 2.924682 3.755112 17 H 3.259277 2.630213 2.426608 3.626874 3.863239 18 C 2.637814 2.984886 2.908421 2.173364 3.275247 19 H 2.643926 3.287145 3.625333 2.407011 2.905347 20 O 4.532828 5.154010 4.799006 3.376751 5.145029 21 O 5.157068 4.497973 3.341559 4.858109 6.099158 22 C 4.170979 3.753342 2.790126 3.778994 5.079419 23 C 3.780999 4.165123 3.727370 2.832798 4.504395 6 7 8 9 10 6 H 0.000000 7 H 2.509645 0.000000 8 H 4.309805 4.891618 0.000000 9 C 3.478035 2.204541 3.505630 0.000000 10 H 4.306708 2.495231 4.147825 1.124895 0.000000 11 H 3.841104 2.576896 4.224711 1.124854 1.806277 12 C 3.988501 3.510019 2.204320 1.522117 2.169840 13 H 4.520329 4.218560 2.592487 2.175573 2.902104 14 H 4.922741 4.165870 2.478614 2.174277 2.268202 15 O 5.376465 4.053311 4.135257 3.249691 2.597536 16 C 3.249712 2.564961 3.679208 2.806792 2.825460 17 H 2.880496 2.535809 4.406991 3.509893 3.626863 18 C 3.776293 3.670380 2.576214 3.150142 3.314282 19 H 3.914807 4.422418 2.490303 4.020704 4.340272 20 O 6.108568 5.568934 3.149892 4.257366 4.035364 21 O 5.079035 3.078043 5.635820 3.450614 2.652203 22 C 4.459094 2.923294 4.487311 2.896658 2.323498 23 C 5.079739 4.429891 2.987351 3.407177 3.189745 11 12 13 14 15 11 H 0.000000 12 C 2.175196 0.000000 13 H 2.277780 1.124817 0.000000 14 H 2.903769 1.124884 1.805140 0.000000 15 O 4.270267 3.295373 4.323577 2.687123 0.000000 16 C 3.860436 3.179303 4.270113 3.365735 2.359120 17 H 4.437291 4.053140 5.081893 4.393031 3.345753 18 C 4.245898 2.803922 3.864858 2.816880 2.360792 19 H 5.056981 3.475157 4.409298 3.573024 3.348766 20 O 5.249833 3.413380 4.228710 2.581567 2.233385 21 O 4.245532 4.350917 5.342611 4.186653 2.234018 22 C 3.900260 3.475409 4.553575 3.304530 1.408825 23 C 4.488218 2.891560 3.910098 2.315333 1.410278 16 17 18 19 20 16 C 0.000000 17 H 1.093368 0.000000 18 C 1.410299 2.233356 0.000000 19 H 2.235881 2.694152 1.092038 0.000000 20 O 3.537474 4.532845 2.502933 2.935102 0.000000 21 O 2.503488 2.931091 3.539810 4.534531 4.436040 22 C 1.488508 2.250208 2.331302 3.349446 3.405371 23 C 2.328504 3.346124 1.487401 2.251737 1.220469 21 22 23 21 O 0.000000 22 C 1.220510 0.000000 23 C 3.406582 2.279308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.334100 0.626491 -0.658377 2 6 0 2.290010 -0.768231 -0.613086 3 6 0 1.319134 -1.370833 0.186016 4 6 0 1.414898 1.339787 0.107548 5 1 0 2.969455 1.139193 -1.394986 6 1 0 2.894574 -1.366950 -1.309655 7 1 0 1.148786 -2.458715 0.125124 8 1 0 1.303573 2.428038 -0.028562 9 6 0 0.886269 -0.720480 1.455397 10 1 0 -0.161730 -1.042473 1.707206 11 1 0 1.550641 -1.102216 2.278915 12 6 0 0.946364 0.799882 1.413845 13 1 0 1.643243 1.172760 2.214180 14 1 0 -0.069586 1.223044 1.646535 15 8 0 -2.049187 0.026994 0.278590 16 6 0 -0.282032 -0.715454 -1.096686 17 1 0 0.074629 -1.369277 -1.897162 18 6 0 -0.263252 0.694619 -1.113550 19 1 0 0.117970 1.324428 -1.920122 20 8 0 -1.839295 2.240317 0.066101 21 8 0 -1.917710 -2.194977 0.087806 22 6 0 -1.427490 -1.126225 -0.239453 23 6 0 -1.388338 1.152693 -0.255230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233764 0.8921576 0.6810692 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.0490904913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.583349 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.367276 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.258481 Diff=-0.891D+00 RMSDP= 0.239D-02. It= 4 PL= 0.384D-02 DiagD=F ESCF= -1.394789 Diff=-0.136D+00 RMSDP= 0.304D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.356564 Diff= 0.382D-01 RMSDP= 0.130D-03. It= 6 PL= 0.697D-03 DiagD=F ESCF= -1.356967 Diff=-0.403D-03 RMSDP= 0.137D-03. It= 7 PL= 0.941D-04 DiagD=F ESCF= -1.357241 Diff=-0.274D-03 RMSDP= 0.241D-04. It= 8 PL= 0.732D-04 DiagD=F ESCF= -1.357127 Diff= 0.114D-03 RMSDP= 0.178D-04. It= 9 PL= 0.518D-04 DiagD=F ESCF= -1.357132 Diff=-0.498D-05 RMSDP= 0.339D-04. It= 10 PL= 0.145D-04 DiagD=F ESCF= -1.357144 Diff=-0.119D-04 RMSDP= 0.510D-05. It= 11 PL= 0.130D-04 DiagD=F ESCF= -1.357138 Diff= 0.589D-05 RMSDP= 0.385D-05. 3-point extrapolation. It= 12 PL= 0.914D-05 DiagD=F ESCF= -1.357138 Diff=-0.232D-06 RMSDP= 0.976D-05. It= 13 PL= 0.350D-04 DiagD=F ESCF= -1.357138 Diff=-0.107D-06 RMSDP= 0.445D-05. It= 14 PL= 0.987D-05 DiagD=F ESCF= -1.357138 Diff= 0.213D-06 RMSDP= 0.338D-05. It= 15 PL= 0.749D-05 DiagD=F ESCF= -1.357138 Diff=-0.178D-06 RMSDP= 0.103D-04. It= 16 PL= 0.103D-05 DiagD=F ESCF= -1.357139 Diff=-0.953D-06 RMSDP= 0.119D-06. It= 17 PL= 0.910D-06 DiagD=F ESCF= -1.357138 Diff= 0.711D-06 RMSDP= 0.880D-07. Energy= -0.049874885710 NIter= 18. Dipole moment= 2.066759 -0.036692 -0.686942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423429 -0.000002561 0.001079328 2 6 0.000396251 0.000064127 0.000664560 3 6 0.000082158 -0.000203305 0.000879714 4 6 -0.000119682 0.000322691 0.000050124 5 1 -0.000022394 -0.000002050 0.000168242 6 1 -0.000041190 -0.000000697 0.000104420 7 1 -0.000155110 0.000184316 -0.000681480 8 1 -0.000068604 -0.000002640 -0.000262530 9 6 0.000347552 0.000522021 -0.000329582 10 1 -0.001235732 -0.000969413 0.002432922 11 1 0.000003566 0.000210574 0.000095741 12 6 0.000535527 -0.000457474 -0.000487282 13 1 0.000292760 -0.000164361 0.000115369 14 1 -0.001824400 0.000526525 0.002650034 15 8 -0.000183051 0.000371820 -0.001436762 16 6 0.000787201 -0.001096534 -0.000956141 17 1 -0.000422575 0.000106268 -0.000135242 18 6 0.000247846 0.000378988 0.000402383 19 1 -0.000024399 -0.000050532 -0.001160344 20 8 -0.000203750 0.000427153 -0.000237859 21 8 -0.000088811 -0.000110031 0.000095166 22 6 0.000670777 -0.000315948 -0.001467191 23 6 0.000602629 0.000261064 -0.001583592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650034 RMS 0.000730344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002822407 RMS 0.000393915 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 14 15 16 Eigenvalues --- -0.07065 0.00958 0.01286 0.01396 0.01762 Eigenvalues --- 0.01840 0.02057 0.02212 0.02420 0.02507 Eigenvalues --- 0.02924 0.03093 0.03438 0.03831 0.04260 Eigenvalues --- 0.04569 0.05033 0.05854 0.05941 0.06390 Eigenvalues --- 0.06431 0.07817 0.08259 0.10188 0.10324 Eigenvalues --- 0.10413 0.11296 0.11480 0.12663 0.13189 Eigenvalues --- 0.14232 0.14359 0.14853 0.16507 0.18819 Eigenvalues --- 0.20707 0.22416 0.23271 0.25868 0.26032 Eigenvalues --- 0.27254 0.30267 0.32651 0.34068 0.35206 Eigenvalues --- 0.35843 0.36107 0.36729 0.37048 0.38225 Eigenvalues --- 0.39912 0.41335 0.42531 0.44233 0.44828 Eigenvalues --- 0.51489 0.52120 0.56901 0.70325 0.72800 Eigenvalues --- 0.84805 1.21519 1.229121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14229 -0.11863 0.00080 0.17206 -0.13601 R6 R7 R8 R9 R10 1 0.00213 0.19020 -0.01044 -0.02866 -0.00475 R11 R12 R13 R14 R15 1 -0.01066 -0.00946 0.00694 0.01397 0.06242 R16 R17 R18 R19 R20 1 0.00518 -0.01325 0.05248 0.00746 0.00433 R21 R22 R23 R24 R25 1 -0.00611 -0.16557 -0.00879 0.00152 0.01390 R26 R27 A1 A2 A3 1 -0.00687 -0.00461 0.05180 -0.05696 0.01483 A4 A5 A6 A7 A8 1 0.06027 -0.06107 0.01320 0.05078 0.00810 A9 A10 A11 A12 A13 1 0.03164 0.04540 -0.00873 0.02166 0.05065 A14 A15 A16 A17 A18 1 -0.06011 0.05781 0.01194 -0.02479 -0.03829 A19 A20 A21 A22 A23 1 0.06168 0.05195 -0.04032 0.03788 -0.03981 A24 A25 A26 A27 A28 1 -0.01295 0.00020 0.06155 -0.00380 0.10639 A29 A30 A31 A32 A33 1 -0.02523 0.04131 0.08055 0.02126 -0.02742 A34 A35 A36 A37 A38 1 -0.00021 0.04888 -0.04703 -0.02943 0.00766 A39 A40 A41 A42 A43 1 0.02177 -0.01427 0.02339 -0.01646 -0.02700 A44 A45 D1 D2 D3 1 0.01212 0.01490 -0.02023 0.06379 -0.08815 D4 D5 D6 D7 D8 1 -0.00412 -0.02857 -0.20435 0.03262 -0.14317 D9 D10 D11 D12 D13 1 -0.00980 0.24711 -0.08666 0.17026 -0.19703 D14 D15 D16 D17 D18 1 -0.18930 -0.24330 0.05349 0.06123 0.00722 D19 D20 D21 D22 D23 1 0.19151 0.14607 0.14441 0.01779 -0.02765 D24 D25 D26 D27 D28 1 -0.02931 -0.11733 -0.07902 -0.02713 0.02935 D29 D30 D31 D32 D33 1 0.07461 0.10487 -0.05800 -0.01273 0.01753 D34 D35 D36 D37 D38 1 -0.03638 0.00889 0.03915 -0.02157 -0.05531 D39 D40 D41 D42 D43 1 -0.03379 0.07030 -0.01182 0.04233 0.01310 D44 D45 D46 D47 D48 1 0.04090 0.02652 0.00200 -0.05245 -0.05156 D49 D50 D51 D52 D53 1 0.01092 0.03082 0.03675 0.05385 0.19931 D54 D55 D56 D57 D58 1 -0.17916 -0.03370 -0.22427 -0.20854 -0.20976 D59 D60 D61 D62 D63 1 0.03819 0.05392 0.05270 -0.00503 0.00339 D64 D65 D66 D67 1 -0.00411 0.16608 0.17449 0.16700 RFO step: Lambda0=3.201420919D-06 Lambda=-8.62024481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01744336 RMS(Int)= 0.00021476 Iteration 2 RMS(Cart)= 0.00029648 RMS(Int)= 0.00005696 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 0.00025 0.00000 0.00183 0.00180 2.64015 R2 2.63233 0.00036 0.00000 0.00203 0.00204 2.63437 R3 2.07795 -0.00001 0.00000 -0.00024 -0.00024 2.07772 R4 4.99630 0.00081 0.00000 0.05865 0.05856 5.05486 R5 2.63500 0.00029 0.00000 -0.00139 -0.00141 2.63358 R6 2.07799 -0.00003 0.00000 -0.00014 -0.00014 2.07784 R7 4.97038 0.00085 0.00000 0.04750 0.04759 5.01797 R8 2.08403 -0.00010 0.00000 -0.00092 -0.00092 2.08311 R9 2.81668 0.00012 0.00000 -0.00113 -0.00111 2.81557 R10 2.08317 0.00005 0.00000 -0.00043 -0.00043 2.08274 R11 2.81400 0.00012 0.00000 0.00100 0.00100 2.81500 R12 2.12574 0.00058 0.00000 -0.00202 -0.00199 2.12376 R13 2.12567 0.00002 0.00000 0.00202 0.00202 2.12769 R14 2.87638 0.00010 0.00000 0.00083 0.00095 2.87734 R15 4.39078 0.00230 0.00000 0.11338 0.11343 4.50420 R16 2.12560 -0.00002 0.00000 0.00202 0.00202 2.12761 R17 2.12572 0.00082 0.00000 -0.00287 -0.00283 2.12289 R18 4.37535 0.00282 0.00000 0.11250 0.11246 4.48781 R19 2.66229 0.00081 0.00000 0.00080 0.00077 2.66307 R20 2.66504 0.00037 0.00000 -0.00115 -0.00121 2.66383 R21 2.06617 -0.00057 0.00000 -0.00112 -0.00114 2.06503 R22 2.66508 0.00055 0.00000 -0.00218 -0.00223 2.66285 R23 2.81287 0.00016 0.00000 -0.00122 -0.00120 2.81167 R24 2.06365 -0.00002 0.00000 0.00235 0.00237 2.06603 R25 2.81078 0.00052 0.00000 0.00167 0.00162 2.81240 R26 2.30635 0.00051 0.00000 -0.00015 -0.00015 2.30620 R27 2.30643 0.00012 0.00000 0.00000 0.00000 2.30643 A1 2.06334 -0.00006 0.00000 -0.00153 -0.00162 2.06172 A2 2.10106 0.00002 0.00000 -0.00011 -0.00007 2.10099 A3 2.10698 0.00004 0.00000 0.00124 0.00127 2.10826 A4 2.06270 0.00003 0.00000 -0.00094 -0.00099 2.06170 A5 2.10135 -0.00002 0.00000 -0.00055 -0.00053 2.10082 A6 2.10660 0.00000 0.00000 0.00126 0.00129 2.10789 A7 2.09696 0.00009 0.00000 0.00536 0.00535 2.10231 A8 2.09636 0.00002 0.00000 -0.00579 -0.00585 2.09052 A9 2.01815 -0.00005 0.00000 0.00393 0.00394 2.02209 A10 2.09932 0.00008 0.00000 0.00371 0.00369 2.10302 A11 2.09939 -0.00014 0.00000 -0.01087 -0.01095 2.08844 A12 2.02024 0.00004 0.00000 0.00222 0.00221 2.02245 A13 1.91379 0.00015 0.00000 0.01234 0.01221 1.92600 A14 1.87957 0.00004 0.00000 -0.00622 -0.00623 1.87334 A15 1.98352 -0.00010 0.00000 -0.00201 -0.00206 1.98146 A16 1.86422 -0.00013 0.00000 -0.00619 -0.00615 1.85807 A17 1.90584 0.00011 0.00000 0.00864 0.00869 1.91453 A18 1.91308 -0.00007 0.00000 -0.00713 -0.00722 1.90586 A19 1.90742 -0.00022 0.00000 -0.03037 -0.03033 1.87709 A20 1.98070 0.00021 0.00000 0.00026 0.00012 1.98083 A21 1.88499 -0.00021 0.00000 -0.01010 -0.01009 1.87490 A22 1.90630 -0.00003 0.00000 0.01531 0.01532 1.92162 A23 1.91363 -0.00014 0.00000 -0.00730 -0.00735 1.90628 A24 1.91181 0.00016 0.00000 0.00546 0.00538 1.91719 A25 1.86258 0.00000 0.00000 -0.00408 -0.00405 1.85853 A26 1.91036 -0.00045 0.00000 -0.03627 -0.03616 1.87421 A27 1.88327 0.00005 0.00000 -0.00027 -0.00033 1.88295 A28 2.19543 -0.00003 0.00000 0.00339 0.00337 2.19880 A29 2.10323 0.00024 0.00000 -0.00212 -0.00208 2.10115 A30 1.86821 -0.00011 0.00000 -0.00001 -0.00003 1.86818 A31 2.20200 -0.00026 0.00000 -0.00025 -0.00035 2.20165 A32 1.86601 0.00022 0.00000 0.00053 0.00051 1.86652 A33 2.10907 0.00003 0.00000 -0.01036 -0.01048 2.09859 A34 1.47346 0.00042 0.00000 0.01127 0.01130 1.48476 A35 1.62416 -0.00019 0.00000 -0.00036 -0.00038 1.62378 A36 1.59652 -0.00004 0.00000 -0.00948 -0.00948 1.58704 A37 1.90229 0.00005 0.00000 0.00055 0.00057 1.90286 A38 2.02745 0.00009 0.00000 -0.00114 -0.00114 2.02631 A39 2.35343 -0.00014 0.00000 0.00060 0.00058 2.35401 A40 1.55104 0.00012 0.00000 -0.00002 -0.00016 1.55088 A41 1.62333 -0.00005 0.00000 -0.00057 -0.00057 1.62276 A42 1.53791 0.00019 0.00000 -0.00024 -0.00016 1.53775 A43 1.90398 -0.00019 0.00000 -0.00060 -0.00054 1.90345 A44 2.02475 0.00002 0.00000 0.00078 0.00079 2.02555 A45 2.35445 0.00017 0.00000 -0.00019 -0.00025 2.35419 D1 0.01122 -0.00015 0.00000 -0.00502 -0.00508 0.00614 D2 2.98450 -0.00005 0.00000 -0.00646 -0.00648 2.97802 D3 -2.96709 -0.00016 0.00000 -0.00231 -0.00235 -2.96944 D4 0.00619 -0.00005 0.00000 -0.00375 -0.00375 0.00244 D5 -2.96116 0.00002 0.00000 0.01011 0.01011 -2.95105 D6 0.57368 0.00007 0.00000 0.02412 0.02411 0.59779 D7 0.01657 0.00002 0.00000 0.00726 0.00724 0.02381 D8 -2.73177 0.00007 0.00000 0.02127 0.02123 -2.71054 D9 2.97240 -0.00011 0.00000 -0.02611 -0.02606 2.94634 D10 -0.58417 0.00004 0.00000 -0.01557 -0.01553 -0.59970 D11 -0.00034 -0.00022 0.00000 -0.02447 -0.02448 -0.02482 D12 2.72627 -0.00007 0.00000 -0.01394 -0.01395 2.71232 D13 2.68708 0.00024 0.00000 0.03350 0.03360 2.72068 D14 -1.57385 0.00018 0.00000 0.02923 0.02925 -1.54460 D15 0.54880 0.00006 0.00000 0.01448 0.01446 0.56326 D16 -0.85155 0.00041 0.00000 0.04404 0.04412 -0.80743 D17 1.17070 0.00035 0.00000 0.03977 0.03977 1.21047 D18 -2.98983 0.00023 0.00000 0.02502 0.02499 -2.96485 D19 -0.55909 -0.00002 0.00000 -0.02345 -0.02340 -0.58249 D20 1.56628 -0.00020 0.00000 -0.03975 -0.03970 1.52659 D21 -2.69758 -0.00034 0.00000 -0.04197 -0.04198 -2.73957 D22 2.95871 0.00002 0.00000 -0.01055 -0.01053 2.94818 D23 -1.19911 -0.00016 0.00000 -0.02684 -0.02683 -1.22593 D24 0.82021 -0.00030 0.00000 -0.02906 -0.02911 0.79110 D25 -0.69607 0.00005 0.00000 -0.01722 -0.01720 -0.71327 D26 -2.72803 0.00000 0.00000 -0.01283 -0.01270 -2.74073 D27 1.48773 0.00010 0.00000 -0.00551 -0.00528 1.48244 D28 0.00892 -0.00004 0.00000 0.00502 0.00502 0.01394 D29 -2.10040 0.00018 0.00000 0.02304 0.02303 -2.07737 D30 2.14436 0.00018 0.00000 0.02903 0.02907 2.17344 D31 -2.13374 -0.00025 0.00000 -0.01600 -0.01599 -2.14972 D32 2.04012 -0.00002 0.00000 0.00203 0.00203 2.04215 D33 0.00170 -0.00003 0.00000 0.00801 0.00807 0.00978 D34 2.11281 -0.00011 0.00000 -0.00944 -0.00941 2.10339 D35 0.00349 0.00011 0.00000 0.00858 0.00860 0.01208 D36 -2.03493 0.00011 0.00000 0.01457 0.01464 -2.02029 D37 -1.88600 0.00031 0.00000 0.01414 0.01410 -1.87190 D38 0.01291 0.00039 0.00000 0.01498 0.01498 0.02789 D39 2.37004 0.00023 0.00000 0.01459 0.01462 2.38465 D40 0.76871 0.00029 0.00000 -0.00506 -0.00505 0.76366 D41 -1.41052 -0.00006 0.00000 -0.01939 -0.01951 -1.43003 D42 2.80232 0.00003 0.00000 -0.01132 -0.01134 2.79098 D43 1.79307 0.00011 0.00000 0.00598 0.00589 1.79897 D44 -0.11035 0.00030 0.00000 0.00658 0.00643 -0.10392 D45 -2.46428 0.00012 0.00000 0.00678 0.00670 -2.45758 D46 1.63732 -0.00038 0.00000 -0.00103 -0.00104 1.63628 D47 0.04346 -0.00031 0.00000 -0.00446 -0.00446 0.03900 D48 -3.09424 -0.00023 0.00000 -0.00596 -0.00596 -3.10020 D49 -1.65671 0.00033 0.00000 0.00312 0.00318 -1.65352 D50 -0.03715 0.00032 0.00000 0.00251 0.00252 -0.03463 D51 3.10193 0.00006 0.00000 0.00342 0.00347 3.10540 D52 -0.01204 0.00028 0.00000 0.02274 0.02282 0.01078 D53 2.64742 0.00028 0.00000 -0.00148 -0.00145 2.64598 D54 -2.64930 -0.00001 0.00000 0.02106 0.02111 -2.62819 D55 0.01016 0.00000 0.00000 -0.00316 -0.00315 0.00701 D56 2.09437 -0.00036 0.00000 -0.01044 -0.01047 2.08390 D57 -2.70266 0.00002 0.00000 0.00137 0.00137 -2.70129 D58 0.43401 -0.00009 0.00000 0.00326 0.00326 0.43727 D59 -1.51955 -0.00018 0.00000 -0.00700 -0.00703 -1.52658 D60 -0.03340 0.00020 0.00000 0.00481 0.00481 -0.02859 D61 3.10327 0.00009 0.00000 0.00671 0.00670 3.10997 D62 1.58426 -0.00009 0.00000 0.00030 0.00013 1.58439 D63 0.01620 -0.00019 0.00000 0.00054 0.00052 0.01673 D64 -3.12221 0.00014 0.00000 -0.00062 -0.00068 -3.12289 D65 -2.00845 -0.00019 0.00000 -0.01922 -0.01928 -2.02774 D66 2.70667 -0.00029 0.00000 -0.01897 -0.01889 2.68778 D67 -0.43174 0.00004 0.00000 -0.02013 -0.02009 -0.45183 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.074633 0.001800 NO RMS Displacement 0.017462 0.001200 NO Predicted change in Energy=-4.534539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262459 0.676620 0.331679 2 6 0 1.259765 -0.719885 0.372582 3 6 0 0.070040 -1.383476 0.078627 4 6 0 0.073018 1.326881 0.006459 5 1 0 2.208591 1.232940 0.396486 6 1 0 2.203705 -1.274904 0.472258 7 1 0 0.063429 -2.474119 -0.081359 8 1 0 0.067968 2.406975 -0.212807 9 6 0 -1.232512 -0.776542 0.472204 10 1 0 -2.058805 -1.165760 -0.182605 11 1 0 -1.462846 -1.125291 1.517683 12 6 0 -1.227646 0.745768 0.441879 13 1 0 -1.443010 1.137782 1.475107 14 1 0 -2.056813 1.116724 -0.219083 15 8 0 -2.052970 -0.152028 -2.644752 16 6 0 0.128732 -0.788684 -2.011006 17 1 0 1.008542 -1.414960 -2.177887 18 6 0 0.096176 0.619613 -2.046510 19 1 0 0.942864 1.279171 -2.254818 20 8 0 -1.847221 2.071697 -2.664862 21 8 0 -1.734567 -2.361743 -2.576313 22 6 0 -1.222101 -1.266258 -2.412179 23 6 0 -1.278660 1.011383 -2.460347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397106 0.000000 3 C 2.393719 1.393631 0.000000 4 C 1.394051 2.394090 2.711319 0.000000 5 H 1.099481 2.171259 3.394122 2.172928 0.000000 6 H 2.171210 1.099547 2.172386 3.395008 2.508993 7 H 3.396384 2.171317 1.102334 3.802026 4.309564 8 H 2.171958 3.397104 3.801638 1.102137 2.516319 9 C 2.890728 2.494911 1.489938 2.519070 3.985592 10 H 3.832707 3.394105 2.155835 3.285372 4.929480 11 H 3.475741 2.981313 2.118321 3.264326 4.505307 12 C 2.493501 2.887933 2.519846 1.489634 3.470897 13 H 2.973156 3.459983 3.255184 2.119204 3.808762 14 H 3.393317 3.837043 3.295928 2.152026 4.311161 15 O 4.531872 4.516744 3.666119 3.706199 5.415548 16 C 2.986742 2.639216 2.173428 2.923848 3.769455 17 H 3.276752 2.655397 2.444101 3.628259 3.883154 18 C 2.649387 3.000033 2.920488 2.171507 3.287354 19 H 2.674916 3.316607 3.646433 2.423279 2.938301 20 O 4.538238 5.164529 4.810493 3.373133 5.150240 21 O 5.164323 4.511951 3.355938 4.852218 6.108009 22 C 4.180498 3.770023 2.808466 3.775117 5.089620 23 C 3.790087 4.179279 3.741755 2.830495 4.513480 6 7 8 9 10 6 H 0.000000 7 H 2.515033 0.000000 8 H 4.311255 4.882865 0.000000 9 C 3.472169 2.206278 3.506461 0.000000 10 H 4.313902 2.495182 4.157945 1.123844 0.000000 11 H 3.815613 2.589554 4.220769 1.125924 1.802160 12 C 3.982237 3.508323 2.206091 1.522620 2.175947 13 H 4.486122 4.211624 2.596721 2.171350 2.904052 14 H 4.934558 4.172356 2.485857 2.177569 2.282777 15 O 5.394060 4.054902 4.118401 3.283075 2.662678 16 C 3.272388 2.562907 3.667349 2.831866 2.875858 17 H 2.910549 2.531893 4.399251 3.528864 3.667679 18 C 3.791446 3.665251 2.560845 3.171526 3.362386 19 H 3.943344 4.425439 2.491423 4.049057 4.391102 20 O 6.119743 5.566822 3.129366 4.281532 4.085033 21 O 5.097548 3.077371 5.619250 3.472517 2.695430 22 C 4.478415 2.923053 4.471482 2.925678 2.383521 23 C 5.094521 4.428262 2.968589 3.434918 3.246026 11 12 13 14 15 11 H 0.000000 12 C 2.171068 0.000000 13 H 2.263561 1.125885 0.000000 14 H 2.897548 1.123386 1.802076 0.000000 15 O 4.315246 3.318807 4.359919 2.737447 0.000000 16 C 3.885623 3.195458 4.281896 3.408545 2.359405 17 H 4.455211 4.066012 5.086351 4.432014 3.344520 18 C 4.263649 2.821435 3.878063 2.867398 2.360540 19 H 5.079433 3.502543 4.429980 3.628866 3.342963 20 O 5.278461 3.434210 4.263206 2.633958 2.233313 21 O 4.285259 4.361545 5.361501 4.214275 2.233586 22 C 3.939751 3.491980 4.575937 3.344401 1.409235 23 C 4.519294 2.914802 3.940912 2.374844 1.409640 16 17 18 19 20 16 C 0.000000 17 H 1.092765 0.000000 18 C 1.409121 2.233643 0.000000 19 H 2.235684 2.696030 1.093294 0.000000 20 O 3.537471 4.533134 2.503537 2.929302 0.000000 21 O 2.503192 2.929127 3.538473 4.530812 4.435755 22 C 1.487873 2.247837 2.329823 3.345302 3.405373 23 C 2.328713 3.346374 1.488260 2.247025 1.220391 21 22 23 21 O 0.000000 22 C 1.220512 0.000000 23 C 3.405772 2.278852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.329371 0.641851 -0.667340 2 6 0 2.298812 -0.754272 -0.624782 3 6 0 1.335667 -1.366260 0.175237 4 6 0 1.399506 1.343227 0.098690 5 1 0 2.959708 1.162034 -1.402828 6 1 0 2.906681 -1.345192 -1.325006 7 1 0 1.153681 -2.450844 0.099744 8 1 0 1.266969 2.428755 -0.038309 9 6 0 0.920062 -0.725116 1.454347 10 1 0 -0.110757 -1.065420 1.745262 11 1 0 1.616858 -1.095809 2.257320 12 6 0 0.966055 0.796294 1.414743 13 1 0 1.694630 1.165404 2.189696 14 1 0 -0.037614 1.215641 1.695444 15 8 0 -2.056876 0.018878 0.286916 16 6 0 -0.296410 -0.713210 -1.102902 17 1 0 0.054859 -1.365251 -1.906387 18 6 0 -0.281559 0.695790 -1.113864 19 1 0 0.073983 1.330609 -1.929883 20 8 0 -1.853975 2.233515 0.082217 21 8 0 -1.913595 -2.201822 0.094895 22 6 0 -1.432320 -1.130516 -0.237264 23 6 0 -1.403090 1.148130 -0.246411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216618 0.8853033 0.6778238 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.2385676172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.548930 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.383517 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.272662 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.368D-02 DiagD=F ESCF= -1.408306 Diff=-0.136D+00 RMSDP= 0.300D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.370202 Diff= 0.381D-01 RMSDP= 0.126D-03. It= 6 PL= 0.660D-03 DiagD=F ESCF= -1.370588 Diff=-0.386D-03 RMSDP= 0.129D-03. It= 7 PL= 0.786D-04 DiagD=F ESCF= -1.370838 Diff=-0.251D-03 RMSDP= 0.217D-04. It= 8 PL= 0.596D-04 DiagD=F ESCF= -1.370733 Diff= 0.105D-03 RMSDP= 0.160D-04. It= 9 PL= 0.426D-04 DiagD=F ESCF= -1.370737 Diff=-0.402D-05 RMSDP= 0.290D-04. It= 10 PL= 0.130D-04 DiagD=F ESCF= -1.370746 Diff=-0.882D-05 RMSDP= 0.491D-05. It= 11 PL= 0.121D-04 DiagD=F ESCF= -1.370742 Diff= 0.408D-05 RMSDP= 0.371D-05. 3-point extrapolation. It= 12 PL= 0.854D-05 DiagD=F ESCF= -1.370742 Diff=-0.215D-06 RMSDP= 0.962D-05. It= 13 PL= 0.332D-04 DiagD=F ESCF= -1.370742 Diff=-0.942D-07 RMSDP= 0.427D-05. It= 14 PL= 0.918D-05 DiagD=F ESCF= -1.370742 Diff= 0.189D-06 RMSDP= 0.324D-05. It= 15 PL= 0.700D-05 DiagD=F ESCF= -1.370742 Diff=-0.164D-06 RMSDP= 0.100D-04. It= 16 PL= 0.951D-06 DiagD=F ESCF= -1.370743 Diff=-0.898D-06 RMSDP= 0.878D-07. It= 17 PL= 0.832D-06 DiagD=F ESCF= -1.370742 Diff= 0.676D-06 RMSDP= 0.654D-07. Energy= -0.050374837523 NIter= 18. Dipole moment= 2.061689 -0.023297 -0.705870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274104 0.000342911 -0.000292041 2 6 0.000169190 0.000085233 -0.000518634 3 6 -0.000101817 -0.000402924 0.000108369 4 6 0.000205497 -0.000060139 0.000492283 5 1 -0.000013530 -0.000011928 -0.000041755 6 1 -0.000001744 0.000006366 -0.000047279 7 1 -0.000054578 0.000028565 -0.000035757 8 1 0.000012944 0.000019772 0.000007624 9 6 0.000315556 0.000611384 0.000262785 10 1 -0.000232884 -0.000583903 0.000497477 11 1 -0.000074031 -0.000026605 -0.000033850 12 6 0.000410088 -0.000500373 0.000271805 13 1 -0.000029500 0.000023390 -0.000028819 14 1 -0.000806700 0.000420209 0.000598097 15 8 -0.000169703 0.000187153 -0.001184865 16 6 0.000325738 -0.000387217 -0.000561110 17 1 -0.000131051 0.000057041 0.000758416 18 6 0.000843746 0.000721982 -0.000607966 19 1 -0.000173224 -0.000471957 0.000452587 20 8 -0.000106520 0.000386047 -0.000147721 21 8 -0.000006758 -0.000117547 0.000104801 22 6 -0.000067529 -0.000420374 0.000018725 23 6 -0.000039086 0.000092914 -0.000073172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184865 RMS 0.000361889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001233694 RMS 0.000212600 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 15 16 17 Eigenvalues --- -0.07058 0.00943 0.01199 0.01395 0.01760 Eigenvalues --- 0.01808 0.02053 0.02182 0.02409 0.02502 Eigenvalues --- 0.02920 0.03092 0.03435 0.03831 0.04257 Eigenvalues --- 0.04568 0.05027 0.05848 0.05935 0.06385 Eigenvalues --- 0.06426 0.07796 0.08195 0.10156 0.10273 Eigenvalues --- 0.10419 0.11290 0.11473 0.12649 0.13170 Eigenvalues --- 0.14171 0.14311 0.14828 0.16434 0.18796 Eigenvalues --- 0.20666 0.22368 0.23239 0.25824 0.25981 Eigenvalues --- 0.27157 0.30237 0.32644 0.34055 0.35201 Eigenvalues --- 0.35835 0.36099 0.36721 0.37033 0.38189 Eigenvalues --- 0.39889 0.41320 0.42512 0.44153 0.44795 Eigenvalues --- 0.51358 0.52059 0.56838 0.70157 0.72748 Eigenvalues --- 0.84769 1.21504 1.229101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14190 -0.11885 0.00079 0.17611 -0.13623 R6 R7 R8 R9 R10 1 0.00212 0.19326 -0.01049 -0.02840 -0.00478 R11 R12 R13 R14 R15 1 -0.01050 -0.00976 0.00708 0.01445 0.06984 R16 R17 R18 R19 R20 1 0.00531 -0.01320 0.06011 0.00735 0.00394 R21 R22 R23 R24 R25 1 -0.00610 -0.16543 -0.00854 0.00161 0.01385 R26 R27 A1 A2 A3 1 -0.00689 -0.00460 0.05301 -0.05756 0.01435 A4 A5 A6 A7 A8 1 0.06170 -0.06183 0.01263 0.04938 0.00931 A9 A10 A11 A12 A13 1 0.03011 0.04559 -0.00696 0.02183 0.04983 A14 A15 A16 A17 A18 1 -0.06094 0.05892 0.01207 -0.02528 -0.03911 A19 A20 A21 A22 A23 1 0.05943 0.05285 -0.04139 0.03751 -0.04032 A24 A25 A26 A27 A28 1 -0.01363 0.00038 0.05904 -0.00345 0.10697 A29 A30 A31 A32 A33 1 -0.02576 0.04079 0.08208 0.02168 -0.02630 A34 A35 A36 A37 A38 1 0.00020 0.04932 -0.04751 -0.02958 0.00745 A39 A40 A41 A42 A43 1 0.02213 -0.01447 0.02326 -0.01631 -0.02740 A44 A45 D1 D2 D3 1 0.01207 0.01534 -0.02066 0.06320 -0.08827 D4 D5 D6 D7 D8 1 -0.00442 -0.02779 -0.20225 0.03300 -0.14145 D9 D10 D11 D12 D13 1 -0.01199 0.24603 -0.08867 0.16934 -0.19396 D14 D15 D16 D17 D18 1 -0.18769 -0.24234 0.05724 0.06351 0.00886 D19 D20 D21 D22 D23 1 0.18963 0.14327 0.14033 0.01715 -0.02920 D24 D25 D26 D27 D28 1 -0.03214 -0.12039 -0.08053 -0.02770 0.02962 D29 D30 D31 D32 D33 1 0.07603 0.10658 -0.05899 -0.01257 0.01798 D34 D35 D36 D37 D38 1 -0.03686 0.00956 0.04010 -0.02169 -0.05498 D39 D40 D41 D42 D43 1 -0.03334 0.07138 -0.01304 0.04183 0.01427 D44 D45 D46 D47 D48 1 0.04249 0.02766 0.00202 -0.05264 -0.05172 D49 D50 D51 D52 D53 1 0.01127 0.03098 0.03705 0.05638 0.19996 D54 D55 D56 D57 D58 1 -0.17757 -0.03399 -0.22453 -0.20829 -0.20950 D59 D60 D61 D62 D63 1 0.03804 0.05428 0.05307 -0.00527 0.00342 D64 D65 D66 D67 1 -0.00425 0.16470 0.17338 0.16571 RFO step: Lambda0=1.487044481D-06 Lambda=-5.91783935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437715 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64015 0.00010 0.00000 0.00003 0.00003 2.64017 R2 2.63437 -0.00033 0.00000 0.00066 0.00066 2.63504 R3 2.07772 -0.00002 0.00000 -0.00013 -0.00013 2.07759 R4 5.05486 -0.00031 0.00000 0.00812 0.00812 5.06298 R5 2.63358 0.00025 0.00000 0.00075 0.00074 2.63433 R6 2.07784 -0.00001 0.00000 -0.00005 -0.00005 2.07780 R7 5.01797 -0.00024 0.00000 0.00320 0.00320 5.02118 R8 2.08311 -0.00002 0.00000 -0.00026 -0.00026 2.08285 R9 2.81557 0.00011 0.00000 0.00028 0.00028 2.81585 R10 2.08274 0.00002 0.00000 0.00009 0.00009 2.08283 R11 2.81500 -0.00007 0.00000 -0.00001 -0.00001 2.81499 R12 2.12376 0.00035 0.00000 -0.00036 -0.00036 2.12340 R13 2.12769 -0.00001 0.00000 0.00048 0.00048 2.12816 R14 2.87734 0.00000 0.00000 -0.00088 -0.00087 2.87646 R15 4.50420 0.00056 0.00000 0.02738 0.02738 4.53158 R16 2.12761 -0.00001 0.00000 0.00046 0.00046 2.12807 R17 2.12289 0.00078 0.00000 0.00008 0.00008 2.12298 R18 4.48781 0.00123 0.00000 0.02900 0.02900 4.51680 R19 2.66307 0.00064 0.00000 0.00060 0.00059 2.66366 R20 2.66383 0.00047 0.00000 0.00021 0.00020 2.66404 R21 2.06503 -0.00020 0.00000 0.00005 0.00005 2.06508 R22 2.66285 0.00043 0.00000 0.00063 0.00063 2.66348 R23 2.81167 0.00018 0.00000 -0.00030 -0.00030 2.81137 R24 2.06603 -0.00044 0.00000 -0.00056 -0.00056 2.06547 R25 2.81240 0.00047 0.00000 0.00024 0.00023 2.81264 R26 2.30620 0.00041 0.00000 0.00007 0.00007 2.30627 R27 2.30643 0.00009 0.00000 0.00005 0.00005 2.30649 A1 2.06172 -0.00003 0.00000 -0.00114 -0.00114 2.06057 A2 2.10099 0.00002 0.00000 0.00058 0.00058 2.10157 A3 2.10826 0.00001 0.00000 0.00027 0.00028 2.10853 A4 2.06170 0.00004 0.00000 -0.00041 -0.00042 2.06129 A5 2.10082 -0.00001 0.00000 0.00028 0.00028 2.10110 A6 2.10789 -0.00002 0.00000 0.00001 0.00001 2.10791 A7 2.10231 0.00008 0.00000 0.00115 0.00115 2.10347 A8 2.09052 -0.00005 0.00000 -0.00162 -0.00162 2.08890 A9 2.02209 0.00001 0.00000 0.00044 0.00044 2.02253 A10 2.10302 -0.00007 0.00000 0.00012 0.00012 2.10314 A11 2.08844 0.00016 0.00000 -0.00142 -0.00143 2.08701 A12 2.02245 -0.00006 0.00000 0.00015 0.00015 2.02260 A13 1.92600 -0.00011 0.00000 0.00121 0.00120 1.92719 A14 1.87334 0.00014 0.00000 -0.00112 -0.00112 1.87222 A15 1.98146 -0.00005 0.00000 -0.00009 -0.00009 1.98137 A16 1.85807 -0.00008 0.00000 -0.00225 -0.00224 1.85583 A17 1.91453 0.00013 0.00000 0.00321 0.00322 1.91774 A18 1.90586 -0.00004 0.00000 -0.00126 -0.00126 1.90460 A19 1.87709 0.00007 0.00000 -0.00717 -0.00717 1.86992 A20 1.98083 0.00007 0.00000 -0.00075 -0.00076 1.98007 A21 1.87490 -0.00008 0.00000 -0.00186 -0.00186 1.87304 A22 1.92162 -0.00014 0.00000 0.00306 0.00306 1.92468 A23 1.90628 -0.00002 0.00000 -0.00093 -0.00093 1.90534 A24 1.91719 0.00013 0.00000 0.00226 0.00226 1.91945 A25 1.85853 0.00003 0.00000 -0.00203 -0.00203 1.85651 A26 1.87421 -0.00013 0.00000 -0.00950 -0.00949 1.86471 A27 1.88295 0.00001 0.00000 0.00021 0.00020 1.88315 A28 2.19880 -0.00002 0.00000 -0.00036 -0.00037 2.19843 A29 2.10115 0.00001 0.00000 0.00092 0.00092 2.10207 A30 1.86818 0.00011 0.00000 0.00046 0.00046 1.86864 A31 2.20165 -0.00014 0.00000 -0.00170 -0.00170 2.19995 A32 1.86652 0.00000 0.00000 -0.00033 -0.00033 1.86619 A33 2.09859 0.00023 0.00000 0.00007 0.00007 2.09866 A34 1.48476 0.00034 0.00000 0.00564 0.00564 1.49040 A35 1.62378 -0.00013 0.00000 -0.00056 -0.00056 1.62322 A36 1.58704 -0.00008 0.00000 -0.00406 -0.00406 1.58298 A37 1.90286 -0.00005 0.00000 -0.00027 -0.00027 1.90260 A38 2.02631 0.00016 0.00000 0.00000 0.00001 2.02631 A39 2.35401 -0.00011 0.00000 0.00027 0.00026 2.35427 A40 1.55088 0.00005 0.00000 0.00069 0.00068 1.55156 A41 1.62276 0.00007 0.00000 0.00071 0.00071 1.62347 A42 1.53775 0.00010 0.00000 -0.00118 -0.00117 1.53658 A43 1.90345 -0.00006 0.00000 0.00008 0.00008 1.90353 A44 2.02555 0.00007 0.00000 0.00049 0.00049 2.02603 A45 2.35419 -0.00001 0.00000 -0.00057 -0.00057 2.35362 D1 0.00614 -0.00009 0.00000 -0.00130 -0.00130 0.00484 D2 2.97802 -0.00001 0.00000 -0.00210 -0.00210 2.97592 D3 -2.96944 -0.00006 0.00000 0.00063 0.00063 -2.96881 D4 0.00244 0.00003 0.00000 -0.00017 -0.00017 0.00227 D5 -2.95105 0.00003 0.00000 0.00312 0.00312 -2.94793 D6 0.59779 -0.00006 0.00000 0.00632 0.00632 0.60411 D7 0.02381 0.00000 0.00000 0.00121 0.00121 0.02503 D8 -2.71054 -0.00010 0.00000 0.00441 0.00441 -2.70612 D9 2.94634 0.00008 0.00000 -0.00370 -0.00369 2.94265 D10 -0.59970 0.00020 0.00000 -0.00366 -0.00366 -0.60336 D11 -0.02482 -0.00001 0.00000 -0.00292 -0.00292 -0.02774 D12 2.71232 0.00011 0.00000 -0.00288 -0.00288 2.70944 D13 2.72068 -0.00005 0.00000 0.00895 0.00896 2.72963 D14 -1.54460 -0.00012 0.00000 0.00628 0.00629 -1.53832 D15 0.56326 -0.00010 0.00000 0.00387 0.00387 0.56713 D16 -0.80743 0.00009 0.00000 0.00918 0.00918 -0.79825 D17 1.21047 0.00001 0.00000 0.00651 0.00651 1.21698 D18 -2.96485 0.00003 0.00000 0.00409 0.00409 -2.96076 D19 -0.58249 0.00014 0.00000 -0.00587 -0.00587 -0.58835 D20 1.52659 0.00011 0.00000 -0.00880 -0.00879 1.51779 D21 -2.73957 0.00003 0.00000 -0.01063 -0.01063 -2.75020 D22 2.94818 0.00006 0.00000 -0.00283 -0.00282 2.94535 D23 -1.22593 0.00003 0.00000 -0.00575 -0.00575 -1.23169 D24 0.79110 -0.00005 0.00000 -0.00759 -0.00759 0.78351 D25 -0.71327 0.00012 0.00000 -0.00531 -0.00530 -0.71856 D26 -2.74073 0.00006 0.00000 -0.00334 -0.00333 -2.74406 D27 1.48244 0.00008 0.00000 -0.00227 -0.00225 1.48019 D28 0.01394 -0.00015 0.00000 0.00066 0.00066 0.01460 D29 -2.07737 -0.00008 0.00000 0.00416 0.00416 -2.07321 D30 2.17344 -0.00019 0.00000 0.00585 0.00586 2.17929 D31 -2.14972 -0.00007 0.00000 -0.00331 -0.00331 -2.15304 D32 2.04215 0.00000 0.00000 0.00019 0.00019 2.04234 D33 0.00978 -0.00011 0.00000 0.00188 0.00188 0.01166 D34 2.10339 -0.00003 0.00000 -0.00171 -0.00171 2.10169 D35 0.01208 0.00004 0.00000 0.00179 0.00179 0.01388 D36 -2.02029 -0.00006 0.00000 0.00349 0.00349 -2.01680 D37 -1.87190 0.00027 0.00000 0.00603 0.00602 -1.86588 D38 0.02789 0.00023 0.00000 0.00595 0.00595 0.03384 D39 2.38465 0.00010 0.00000 0.00580 0.00581 2.39047 D40 0.76366 0.00022 0.00000 -0.00204 -0.00204 0.76162 D41 -1.43003 0.00014 0.00000 -0.00485 -0.00486 -1.43489 D42 2.79098 0.00007 0.00000 -0.00379 -0.00380 2.78719 D43 1.79897 0.00002 0.00000 0.00171 0.00170 1.80067 D44 -0.10392 0.00008 0.00000 0.00160 0.00159 -0.10234 D45 -2.45758 0.00008 0.00000 0.00221 0.00220 -2.45537 D46 1.63628 -0.00029 0.00000 -0.00237 -0.00237 1.63391 D47 0.03900 -0.00028 0.00000 -0.00373 -0.00373 0.03527 D48 -3.10020 -0.00023 0.00000 -0.00413 -0.00414 -3.10434 D49 -1.65352 0.00024 0.00000 0.00286 0.00286 -1.65066 D50 -0.03463 0.00033 0.00000 0.00385 0.00385 -0.03078 D51 3.10540 0.00011 0.00000 0.00385 0.00385 3.10926 D52 0.01078 0.00005 0.00000 0.00637 0.00637 0.01714 D53 2.64598 0.00030 0.00000 0.00256 0.00256 2.64854 D54 -2.62819 -0.00017 0.00000 0.00400 0.00399 -2.62419 D55 0.00701 0.00009 0.00000 0.00019 0.00019 0.00720 D56 2.08390 -0.00039 0.00000 -0.00537 -0.00538 2.07852 D57 -2.70129 -0.00007 0.00000 0.00040 0.00039 -2.70090 D58 0.43727 -0.00013 0.00000 0.00091 0.00091 0.43818 D59 -1.52658 -0.00020 0.00000 -0.00359 -0.00360 -1.53018 D60 -0.02859 0.00012 0.00000 0.00218 0.00218 -0.02641 D61 3.10997 0.00006 0.00000 0.00269 0.00269 3.11266 D62 1.58439 -0.00019 0.00000 -0.00151 -0.00152 1.58287 D63 0.01673 -0.00026 0.00000 -0.00249 -0.00249 0.01424 D64 -3.12289 0.00003 0.00000 -0.00250 -0.00250 -3.12539 D65 -2.02774 -0.00007 0.00000 -0.00565 -0.00566 -2.03340 D66 2.68778 -0.00015 0.00000 -0.00663 -0.00663 2.68115 D67 -0.45183 0.00014 0.00000 -0.00664 -0.00664 -0.45847 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.019360 0.001800 NO RMS Displacement 0.004381 0.001200 NO Predicted change in Energy=-2.894085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260388 0.677174 0.332621 2 6 0 1.258761 -0.719322 0.374317 3 6 0 0.069367 -1.383715 0.078969 4 6 0 0.070237 1.324999 0.003654 5 1 0 2.205658 1.234785 0.397740 6 1 0 2.202901 -1.273801 0.474818 7 1 0 0.062726 -2.473757 -0.084129 8 1 0 0.063996 2.404349 -0.219451 9 6 0 -1.232709 -0.777416 0.475647 10 1 0 -2.062038 -1.170986 -0.172360 11 1 0 -1.457646 -1.124179 1.523231 12 6 0 -1.228975 0.744411 0.444064 13 1 0 -1.437578 1.136237 1.479014 14 1 0 -2.063334 1.116775 -0.209607 15 8 0 -2.050279 -0.149424 -2.652414 16 6 0 0.129100 -0.788626 -2.013647 17 1 0 1.008936 -1.415657 -2.177710 18 6 0 0.098442 0.620054 -2.048869 19 1 0 0.946334 1.276777 -2.259681 20 8 0 -1.843068 2.074675 -2.666593 21 8 0 -1.735772 -2.359840 -2.578951 22 6 0 -1.221572 -1.264914 -2.416297 23 6 0 -1.275734 1.013306 -2.463931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.393770 1.394025 0.000000 4 C 1.394402 2.393581 2.709761 0.000000 5 H 1.099411 2.171566 3.394392 2.173353 0.000000 6 H 2.171372 1.099522 2.172728 3.394704 2.509771 7 H 3.396534 2.172260 1.102196 3.799777 4.310179 8 H 2.172388 3.396667 3.799804 1.102185 2.517046 9 C 2.889953 2.494207 1.490085 2.518054 3.984645 10 H 3.835260 3.395667 2.156688 3.287479 4.932137 11 H 3.471330 2.977041 2.117786 3.262210 4.500137 12 C 2.492764 2.887249 2.519505 1.489629 3.469772 13 H 2.967149 3.454518 3.252870 2.117976 3.801582 14 H 3.396231 3.840382 3.299112 2.154289 4.313593 15 O 4.533676 4.520579 3.671080 3.704755 5.415947 16 C 2.988872 2.642595 2.176405 2.922392 3.771084 17 H 3.277946 2.657092 2.444670 3.626389 3.884576 18 C 2.650449 3.002016 2.922949 2.170390 3.286967 19 H 2.679213 3.319634 3.649188 2.427458 2.941011 20 O 4.536489 5.164775 4.812066 3.369417 5.146624 21 O 5.165044 4.514456 3.357958 4.848665 6.108755 22 C 4.181911 3.773227 2.811936 3.772609 5.090501 23 C 3.790199 4.181066 3.744509 2.828032 4.512018 6 7 8 9 10 6 H 0.000000 7 H 2.516479 0.000000 8 H 4.311115 4.879982 0.000000 9 C 3.471285 2.206597 3.505458 0.000000 10 H 4.314987 2.493916 4.159959 1.123653 0.000000 11 H 3.810664 2.591621 4.219341 1.126176 1.800697 12 C 3.981444 3.507717 2.206223 1.522159 2.177778 13 H 4.479931 4.210271 2.597617 2.170434 2.905213 14 H 4.938021 4.174661 2.486659 2.178869 2.288065 15 O 5.397532 4.057512 4.112326 3.293564 2.682237 16 C 3.275439 2.562637 3.663122 2.837470 2.887494 17 H 2.912315 2.529421 4.395467 3.531661 3.675890 18 C 3.792681 3.665125 2.555713 3.177746 3.375912 19 H 3.944856 4.424962 2.492484 4.055855 4.404402 20 O 6.119691 5.566812 3.119949 4.287264 4.099202 21 O 5.100797 3.077613 5.612834 3.476738 2.703979 22 C 4.481700 2.923991 4.465681 2.932766 2.398011 23 C 5.095881 4.428830 2.961008 3.442333 3.262009 11 12 13 14 15 11 H 0.000000 12 C 2.169912 0.000000 13 H 2.260937 1.126128 0.000000 14 H 2.896802 1.123430 1.800941 0.000000 15 O 4.328669 3.325907 4.370014 2.751498 0.000000 16 C 3.890998 3.199205 4.284653 3.419339 2.359300 17 H 4.457123 4.067903 5.086179 4.441338 3.344770 18 C 4.268918 2.827051 3.882237 2.881474 2.360798 19 H 5.084696 3.510786 4.436285 3.645066 3.341853 20 O 5.285437 3.438444 4.269794 2.646294 2.233775 21 O 4.293264 4.362549 5.364565 4.219946 2.233888 22 C 3.949104 3.495584 4.581008 3.354175 1.409549 23 C 4.527626 2.920775 3.948180 2.390188 1.409747 16 17 18 19 20 16 C 0.000000 17 H 1.092792 0.000000 18 C 1.409454 2.233767 0.000000 19 H 2.234792 2.694409 1.093000 0.000000 20 O 3.537553 4.533800 2.503391 2.929673 0.000000 21 O 2.503204 2.930170 3.539081 4.529968 4.436679 22 C 1.487714 2.248290 2.330353 3.344330 3.406136 23 C 2.328792 3.346864 1.488383 2.246936 1.220428 21 22 23 21 O 0.000000 22 C 1.220541 0.000000 23 C 3.406315 2.279362 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.326887 0.646726 -0.669424 2 6 0 2.300063 -0.749556 -0.629188 3 6 0 1.339124 -1.365085 0.171453 4 6 0 1.394335 1.343131 0.098511 5 1 0 2.954182 1.170333 -1.404980 6 1 0 2.907860 -1.337937 -1.331569 7 1 0 1.156247 -2.449176 0.093095 8 1 0 1.255759 2.428035 -0.037842 9 6 0 0.928631 -0.727213 1.454016 10 1 0 -0.097263 -1.074114 1.753677 11 1 0 1.633137 -1.096130 2.251414 12 6 0 0.970251 0.793919 1.416659 13 1 0 1.705602 1.162690 2.185705 14 1 0 -0.030414 1.212539 1.709100 15 8 0 -2.059857 0.017111 0.286759 16 6 0 -0.299269 -0.712622 -1.103968 17 1 0 0.053216 -1.363756 -1.907693 18 6 0 -0.285475 0.696726 -1.114333 19 1 0 0.065359 1.330508 -1.932797 20 8 0 -1.855557 2.232533 0.086960 21 8 0 -1.911564 -2.203781 0.097275 22 6 0 -1.433203 -1.131764 -0.236900 23 6 0 -1.405987 1.147423 -0.244502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208631 0.8840874 0.6773273 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0646969097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.526982 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.387661 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274428 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.409310 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.371315 Diff= 0.380D-01 RMSDP= 0.118D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.371671 Diff=-0.356D-03 RMSDP= 0.114D-03. It= 7 PL= 0.542D-04 DiagD=F ESCF= -1.371879 Diff=-0.207D-03 RMSDP= 0.147D-04. It= 8 PL= 0.257D-04 DiagD=F ESCF= -1.371787 Diff= 0.914D-04 RMSDP= 0.104D-04. It= 9 PL= 0.189D-04 DiagD=F ESCF= -1.371789 Diff=-0.174D-05 RMSDP= 0.154D-04. It= 10 PL= 0.887D-05 DiagD=F ESCF= -1.371792 Diff=-0.269D-05 RMSDP= 0.399D-05. It= 11 PL= 0.788D-05 DiagD=F ESCF= -1.371791 Diff= 0.817D-06 RMSDP= 0.302D-05. 3-point extrapolation. It= 12 PL= 0.575D-05 DiagD=F ESCF= -1.371791 Diff=-0.143D-06 RMSDP= 0.856D-05. It= 13 PL= 0.238D-04 DiagD=F ESCF= -1.371791 Diff=-0.517D-07 RMSDP= 0.342D-05. It= 14 PL= 0.603D-05 DiagD=F ESCF= -1.371791 Diff= 0.106D-06 RMSDP= 0.259D-05. It= 15 PL= 0.472D-05 DiagD=F ESCF= -1.371791 Diff=-0.105D-06 RMSDP= 0.853D-05. It= 16 PL= 0.797D-06 DiagD=F ESCF= -1.371792 Diff=-0.640D-06 RMSDP= 0.110D-06. It= 17 PL= 0.452D-06 DiagD=F ESCF= -1.371791 Diff= 0.497D-06 RMSDP= 0.793D-07. Energy= -0.050413381009 NIter= 18. Dipole moment= 2.062342 -0.020945 -0.708567 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405928 0.000122982 -0.000598964 2 6 -0.000041345 -0.000037004 -0.000745153 3 6 -0.000005916 -0.000095851 0.000036404 4 6 0.000281204 0.000317704 0.000272661 5 1 -0.000002562 -0.000016669 -0.000025489 6 1 -0.000005519 0.000013542 -0.000043190 7 1 -0.000003591 -0.000002259 0.000041195 8 1 0.000019431 0.000035477 0.000116999 9 6 0.000320750 0.000099922 0.000360414 10 1 -0.000094155 -0.000369131 0.000059546 11 1 -0.000038055 -0.000056388 -0.000033464 12 6 0.000287885 -0.000235282 0.000290853 13 1 -0.000052560 0.000026618 -0.000025046 14 1 -0.000447953 0.000238100 0.000212368 15 8 -0.000012330 0.000200697 -0.000931642 16 6 0.000337290 -0.000225999 -0.000162905 17 1 -0.000219239 0.000064849 0.000723734 18 6 0.000460559 0.000081761 -0.000374585 19 1 -0.000042496 -0.000231680 0.000652555 20 8 -0.000111486 0.000218543 -0.000120312 21 8 0.000028840 0.000014647 0.000102862 22 6 -0.000136704 -0.000145476 0.000203615 23 6 -0.000116122 -0.000019104 -0.000012457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931642 RMS 0.000269362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000791114 RMS 0.000162172 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 15 16 17 18 Eigenvalues --- -0.07028 0.00960 0.01067 0.01395 0.01755 Eigenvalues --- 0.01764 0.02055 0.02152 0.02405 0.02522 Eigenvalues --- 0.02916 0.03096 0.03433 0.03849 0.04256 Eigenvalues --- 0.04559 0.05023 0.05768 0.05930 0.06384 Eigenvalues --- 0.06415 0.07755 0.08190 0.10142 0.10258 Eigenvalues --- 0.10414 0.11287 0.11470 0.12643 0.13142 Eigenvalues --- 0.14093 0.14301 0.14741 0.16422 0.18782 Eigenvalues --- 0.20625 0.22361 0.23230 0.25827 0.25969 Eigenvalues --- 0.27131 0.30233 0.32642 0.34052 0.35199 Eigenvalues --- 0.35829 0.36085 0.36719 0.37033 0.38139 Eigenvalues --- 0.39882 0.41314 0.42505 0.44115 0.44785 Eigenvalues --- 0.51163 0.52008 0.56821 0.70061 0.72720 Eigenvalues --- 0.84756 1.21477 1.229101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14196 -0.11856 0.00073 0.18447 -0.13639 R6 R7 R8 R9 R10 1 0.00213 0.19774 -0.01063 -0.02839 -0.00478 R11 R12 R13 R14 R15 1 -0.01044 -0.01047 0.00747 0.01426 0.08607 R16 R17 R18 R19 R20 1 0.00566 -0.01399 0.07588 0.00716 0.00370 R21 R22 R23 R24 R25 1 -0.00567 -0.16569 -0.00876 0.00184 0.01383 R26 R27 A1 A2 A3 1 -0.00698 -0.00455 0.05273 -0.05747 0.01451 A4 A5 A6 A7 A8 1 0.06181 -0.06198 0.01265 0.05000 0.00887 A9 A10 A11 A12 A13 1 0.03034 0.04585 -0.00756 0.02204 0.05073 A14 A15 A16 A17 A18 1 -0.06213 0.05914 0.01110 -0.02366 -0.04027 A19 A20 A21 A22 A23 1 0.05471 0.05268 -0.04278 0.03971 -0.04106 A24 A25 A26 A27 A28 1 -0.01314 -0.00050 0.05341 -0.00333 0.10706 A29 A30 A31 A32 A33 1 -0.02587 0.04093 0.08183 0.02162 -0.02680 A34 A35 A36 A37 A38 1 0.00225 0.04963 -0.04963 -0.02978 0.00720 A39 A40 A41 A42 A43 1 0.02258 -0.01466 0.02339 -0.01683 -0.02754 A44 A45 D1 D2 D3 1 0.01228 0.01527 -0.02148 0.06190 -0.08813 D4 D5 D6 D7 D8 1 -0.00475 -0.02569 -0.19828 0.03403 -0.13856 D9 D10 D11 D12 D13 1 -0.01543 0.24368 -0.09157 0.16754 -0.18843 D14 D15 D16 D17 D18 1 -0.18361 -0.24036 0.06380 0.06862 0.01187 D19 D20 D21 D22 D23 1 0.18559 0.13726 0.13351 0.01484 -0.03349 D24 D25 D26 D27 D28 1 -0.03724 -0.12463 -0.08317 -0.02932 0.03076 D29 D30 D31 D32 D33 1 0.07952 0.11131 -0.06099 -0.01222 0.01957 D34 D35 D36 D37 D38 1 -0.03788 0.01088 0.04267 -0.01896 -0.05211 D39 D40 D41 D42 D43 1 -0.03028 0.07009 -0.01651 0.03946 0.01551 D44 D45 D46 D47 D48 1 0.04386 0.02914 0.00186 -0.05364 -0.05317 D49 D50 D51 D52 D53 1 0.01206 0.03181 0.03854 0.06107 0.20117 D54 D55 D56 D57 D58 1 -0.17437 -0.03426 -0.22742 -0.20895 -0.20959 D59 D60 D61 D62 D63 1 0.03664 0.05511 0.05446 -0.00583 0.00305 D64 D65 D66 D67 1 -0.00545 0.16145 0.17033 0.16183 RFO step: Lambda0=3.753120939D-07 Lambda=-3.13789232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355312 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64017 0.00003 0.00000 0.00021 0.00021 2.64039 R2 2.63504 -0.00028 0.00000 0.00042 0.00042 2.63546 R3 2.07759 -0.00001 0.00000 0.00007 0.00007 2.07766 R4 5.06298 -0.00060 0.00000 -0.00525 -0.00525 5.05773 R5 2.63433 -0.00001 0.00000 0.00025 0.00025 2.63457 R6 2.07780 -0.00002 0.00000 -0.00009 -0.00009 2.07771 R7 5.02118 -0.00046 0.00000 0.00079 0.00080 5.02197 R8 2.08285 0.00000 0.00000 -0.00004 -0.00004 2.08281 R9 2.81585 0.00000 0.00000 0.00000 0.00000 2.81585 R10 2.08283 0.00001 0.00000 -0.00023 -0.00023 2.08259 R11 2.81499 0.00003 0.00000 0.00057 0.00057 2.81556 R12 2.12340 0.00031 0.00000 -0.00004 -0.00004 2.12336 R13 2.12816 -0.00001 0.00000 0.00021 0.00021 2.12838 R14 2.87646 0.00021 0.00000 0.00016 0.00017 2.87663 R15 4.53158 0.00012 0.00000 0.01916 0.01916 4.55075 R16 2.12807 0.00000 0.00000 0.00050 0.00050 2.12857 R17 2.12298 0.00057 0.00000 -0.00065 -0.00065 2.12233 R18 4.51680 0.00079 0.00000 0.02188 0.02187 4.53867 R19 2.66366 0.00034 0.00000 -0.00023 -0.00023 2.66343 R20 2.66404 0.00013 0.00000 -0.00004 -0.00004 2.66399 R21 2.06508 -0.00022 0.00000 -0.00090 -0.00090 2.06418 R22 2.66348 0.00020 0.00000 0.00033 0.00033 2.66381 R23 2.81137 0.00001 0.00000 -0.00005 -0.00005 2.81132 R24 2.06547 -0.00016 0.00000 0.00074 0.00074 2.06621 R25 2.81264 0.00035 0.00000 -0.00038 -0.00038 2.81226 R26 2.30627 0.00026 0.00000 -0.00003 -0.00003 2.30624 R27 2.30649 -0.00004 0.00000 -0.00002 -0.00002 2.30647 A1 2.06057 0.00007 0.00000 0.00096 0.00096 2.06153 A2 2.10157 -0.00004 0.00000 -0.00051 -0.00051 2.10106 A3 2.10853 -0.00004 0.00000 -0.00024 -0.00024 2.10829 A4 2.06129 0.00011 0.00000 -0.00022 -0.00022 2.06106 A5 2.10110 -0.00005 0.00000 -0.00003 -0.00003 2.10107 A6 2.10791 -0.00004 0.00000 0.00027 0.00027 2.10818 A7 2.10347 0.00003 0.00000 0.00049 0.00049 2.10396 A8 2.08890 -0.00004 0.00000 -0.00134 -0.00134 2.08756 A9 2.02253 0.00003 0.00000 0.00047 0.00047 2.02301 A10 2.10314 0.00005 0.00000 0.00109 0.00109 2.10423 A11 2.08701 -0.00007 0.00000 -0.00223 -0.00223 2.08478 A12 2.02260 0.00004 0.00000 0.00060 0.00060 2.02320 A13 1.92719 -0.00002 0.00000 0.00039 0.00038 1.92758 A14 1.87222 0.00013 0.00000 -0.00068 -0.00068 1.87154 A15 1.98137 -0.00011 0.00000 -0.00038 -0.00038 1.98099 A16 1.85583 -0.00006 0.00000 -0.00080 -0.00079 1.85503 A17 1.91774 0.00006 0.00000 0.00226 0.00226 1.92000 A18 1.90460 0.00000 0.00000 -0.00093 -0.00093 1.90366 A19 1.86992 0.00005 0.00000 -0.00470 -0.00470 1.86522 A20 1.98007 0.00014 0.00000 0.00112 0.00111 1.98118 A21 1.87304 -0.00010 0.00000 -0.00206 -0.00206 1.87098 A22 1.92468 -0.00015 0.00000 0.00194 0.00194 1.92661 A23 1.90534 -0.00003 0.00000 -0.00186 -0.00186 1.90349 A24 1.91945 0.00004 0.00000 0.00190 0.00190 1.92135 A25 1.85651 0.00008 0.00000 -0.00137 -0.00137 1.85514 A26 1.86471 -0.00010 0.00000 -0.00664 -0.00664 1.85808 A27 1.88315 -0.00001 0.00000 0.00031 0.00031 1.88346 A28 2.19843 0.00014 0.00000 -0.00078 -0.00078 2.19765 A29 2.10207 -0.00010 0.00000 0.00114 0.00114 2.10321 A30 1.86864 -0.00001 0.00000 -0.00077 -0.00077 1.86787 A31 2.19995 0.00000 0.00000 -0.00127 -0.00127 2.19868 A32 1.86619 0.00003 0.00000 0.00080 0.00080 1.86699 A33 2.09866 0.00002 0.00000 0.00083 0.00083 2.09948 A34 1.49040 0.00033 0.00000 0.00646 0.00646 1.49686 A35 1.62322 -0.00018 0.00000 -0.00172 -0.00173 1.62149 A36 1.58298 -0.00005 0.00000 -0.00421 -0.00420 1.57878 A37 1.90260 0.00006 0.00000 0.00034 0.00035 1.90294 A38 2.02631 0.00007 0.00000 -0.00037 -0.00036 2.02595 A39 2.35427 -0.00013 0.00000 0.00003 0.00002 2.35429 A40 1.55156 0.00011 0.00000 0.00097 0.00097 1.55253 A41 1.62347 -0.00002 0.00000 -0.00029 -0.00029 1.62318 A42 1.53658 0.00009 0.00000 -0.00223 -0.00222 1.53436 A43 1.90353 -0.00006 0.00000 -0.00054 -0.00054 1.90299 A44 2.02603 -0.00002 0.00000 -0.00068 -0.00068 2.02535 A45 2.35362 0.00008 0.00000 0.00123 0.00122 2.35484 D1 0.00484 -0.00013 0.00000 -0.00027 -0.00027 0.00457 D2 2.97592 -0.00004 0.00000 -0.00009 -0.00009 2.97584 D3 -2.96881 -0.00009 0.00000 -0.00162 -0.00162 -2.97043 D4 0.00227 0.00000 0.00000 -0.00143 -0.00143 0.00084 D5 -2.94793 0.00001 0.00000 -0.00039 -0.00039 -2.94832 D6 0.60411 -0.00006 0.00000 0.00098 0.00098 0.60508 D7 0.02503 -0.00003 0.00000 0.00093 0.00093 0.02596 D8 -2.70612 -0.00010 0.00000 0.00230 0.00230 -2.70383 D9 2.94265 0.00007 0.00000 -0.00158 -0.00158 2.94107 D10 -0.60336 0.00013 0.00000 -0.00252 -0.00252 -0.60588 D11 -0.02774 -0.00002 0.00000 -0.00174 -0.00174 -0.02947 D12 2.70944 0.00005 0.00000 -0.00268 -0.00268 2.70676 D13 2.72963 -0.00008 0.00000 0.00665 0.00665 2.73628 D14 -1.53832 -0.00009 0.00000 0.00552 0.00552 -1.53279 D15 0.56713 -0.00006 0.00000 0.00365 0.00365 0.57078 D16 -0.79825 -0.00002 0.00000 0.00578 0.00578 -0.79248 D17 1.21698 -0.00002 0.00000 0.00465 0.00465 1.22164 D18 -2.96076 0.00000 0.00000 0.00278 0.00278 -2.95798 D19 -0.58835 0.00017 0.00000 0.00039 0.00039 -0.58796 D20 1.51779 0.00016 0.00000 -0.00267 -0.00267 1.51512 D21 -2.75020 0.00013 0.00000 -0.00443 -0.00443 -2.75463 D22 2.94535 0.00010 0.00000 0.00154 0.00154 2.94690 D23 -1.23169 0.00008 0.00000 -0.00151 -0.00151 -1.23320 D24 0.78351 0.00005 0.00000 -0.00328 -0.00328 0.78023 D25 -0.71856 0.00020 0.00000 -0.00359 -0.00359 -0.72215 D26 -2.74406 0.00009 0.00000 -0.00254 -0.00253 -2.74659 D27 1.48019 0.00009 0.00000 -0.00217 -0.00216 1.47803 D28 0.01460 -0.00013 0.00000 -0.00215 -0.00215 0.01245 D29 -2.07321 -0.00007 0.00000 0.00103 0.00103 -2.07218 D30 2.17929 -0.00018 0.00000 0.00268 0.00268 2.18197 D31 -2.15304 -0.00006 0.00000 -0.00413 -0.00413 -2.15716 D32 2.04234 -0.00001 0.00000 -0.00094 -0.00094 2.04140 D33 0.01166 -0.00012 0.00000 0.00070 0.00070 0.01236 D34 2.10169 -0.00003 0.00000 -0.00391 -0.00391 2.09778 D35 0.01388 0.00003 0.00000 -0.00073 -0.00073 0.01315 D36 -2.01680 -0.00008 0.00000 0.00092 0.00092 -2.01588 D37 -1.86588 0.00017 0.00000 0.00586 0.00586 -1.86002 D38 0.03384 0.00025 0.00000 0.00650 0.00650 0.04034 D39 2.39047 0.00010 0.00000 0.00604 0.00605 2.39652 D40 0.76162 0.00029 0.00000 0.00075 0.00075 0.76237 D41 -1.43489 0.00018 0.00000 -0.00344 -0.00344 -1.43834 D42 2.78719 0.00015 0.00000 -0.00146 -0.00146 2.78572 D43 1.80067 0.00009 0.00000 0.00235 0.00235 1.80302 D44 -0.10234 0.00015 0.00000 0.00285 0.00284 -0.09949 D45 -2.45537 0.00006 0.00000 0.00171 0.00170 -2.45367 D46 1.63391 -0.00026 0.00000 -0.00338 -0.00339 1.63052 D47 0.03527 -0.00019 0.00000 -0.00375 -0.00375 0.03152 D48 -3.10434 -0.00017 0.00000 -0.00487 -0.00487 -3.10921 D49 -1.65066 0.00022 0.00000 0.00379 0.00379 -1.64688 D50 -0.03078 0.00023 0.00000 0.00382 0.00381 -0.02697 D51 3.10926 0.00007 0.00000 0.00576 0.00576 3.11502 D52 0.01714 -0.00001 0.00000 -0.00147 -0.00147 0.01568 D53 2.64854 0.00009 0.00000 -0.00040 -0.00040 2.64814 D54 -2.62419 -0.00003 0.00000 -0.00099 -0.00099 -2.62518 D55 0.00720 0.00007 0.00000 0.00008 0.00008 0.00728 D56 2.07852 -0.00033 0.00000 -0.00293 -0.00293 2.07559 D57 -2.70090 -0.00003 0.00000 0.00333 0.00333 -2.69757 D58 0.43818 -0.00006 0.00000 0.00476 0.00476 0.44293 D59 -1.53018 -0.00023 0.00000 -0.00399 -0.00399 -1.53417 D60 -0.02641 0.00007 0.00000 0.00226 0.00226 -0.02415 D61 3.11266 0.00004 0.00000 0.00369 0.00369 3.11635 D62 1.58287 -0.00008 0.00000 -0.00150 -0.00150 1.58137 D63 0.01424 -0.00019 0.00000 -0.00240 -0.00240 0.01184 D64 -3.12539 0.00002 0.00000 -0.00486 -0.00487 -3.13025 D65 -2.03340 0.00001 0.00000 -0.00124 -0.00124 -2.03464 D66 2.68115 -0.00010 0.00000 -0.00214 -0.00214 2.67901 D67 -0.45847 0.00011 0.00000 -0.00461 -0.00461 -0.46308 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.014783 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-1.552904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258231 0.678734 0.332371 2 6 0 1.258141 -0.717885 0.373746 3 6 0 0.069318 -1.383318 0.077830 4 6 0 0.067961 1.326594 0.002960 5 1 0 2.203045 1.236958 0.399458 6 1 0 2.202828 -1.271284 0.474561 7 1 0 0.063405 -2.473064 -0.087133 8 1 0 0.060402 2.405956 -0.219437 9 6 0 -1.232295 -0.778296 0.477960 10 1 0 -2.063832 -1.175517 -0.164937 11 1 0 -1.452026 -1.123310 1.527344 12 6 0 -1.229977 0.743591 0.444956 13 1 0 -1.434898 1.134331 1.481338 14 1 0 -2.067509 1.116577 -0.203693 15 8 0 -2.047692 -0.147176 -2.660237 16 6 0 0.128488 -0.791037 -2.014646 17 1 0 1.007617 -1.418554 -2.177464 18 6 0 0.100123 0.617851 -2.050334 19 1 0 0.950734 1.272317 -2.259234 20 8 0 -1.839176 2.076325 -2.667644 21 8 0 -1.739946 -2.357941 -2.580052 22 6 0 -1.222559 -1.264200 -2.419620 23 6 0 -1.272243 1.014252 -2.467659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397232 0.000000 3 C 2.393818 1.394155 0.000000 4 C 1.394624 2.394558 2.710947 0.000000 5 H 1.099448 2.171386 3.394419 2.173437 0.000000 6 H 2.171417 1.099476 2.172973 3.395444 2.509367 7 H 3.396678 2.172661 1.102176 3.800729 4.310347 8 H 2.173150 3.397768 3.800927 1.102061 2.518036 9 C 2.889093 2.493348 1.490085 2.519297 3.983588 10 H 3.836882 3.396338 2.156953 3.291396 4.934046 11 H 3.467106 2.973241 2.117353 3.261310 4.494723 12 C 2.491598 2.886471 2.519264 1.489932 3.468590 13 H 2.963214 3.451076 3.251316 2.116873 3.796791 14 H 3.397001 3.841697 3.300721 2.155701 4.314616 15 O 4.535082 4.523196 3.675159 3.706833 5.417225 16 C 2.990826 2.643083 2.175489 2.925536 3.774182 17 H 3.280351 2.657513 2.442949 3.629469 3.888614 18 C 2.649944 3.000227 2.921422 2.172410 3.287408 19 H 2.676437 3.314814 3.645704 2.428941 2.939078 20 O 4.532911 5.162465 4.811352 3.366214 5.143073 21 O 5.166495 4.516994 3.359711 4.849359 6.111297 22 C 4.183631 3.775610 2.814319 3.774461 5.092912 23 C 3.788937 4.180518 3.745350 2.828015 4.510830 6 7 8 9 10 6 H 0.000000 7 H 2.517321 0.000000 8 H 4.312043 4.880814 0.000000 9 C 3.470320 2.206899 3.506692 0.000000 10 H 4.315381 2.492954 4.164407 1.123634 0.000000 11 H 3.806338 2.593241 4.218341 1.126288 1.800235 12 C 3.980546 3.507538 2.206797 1.522247 2.179508 13 H 4.475895 4.209312 2.597226 2.169322 2.905370 14 H 4.939401 4.176110 2.488122 2.180086 2.292424 15 O 5.399769 4.060462 4.113399 3.303251 2.698938 16 C 3.275618 2.559054 3.667176 2.839890 2.894048 17 H 2.912637 2.524483 4.399769 3.532480 3.680100 18 C 3.790158 3.661866 2.559508 3.180697 3.384315 19 H 3.938437 4.419644 2.497719 4.057445 4.411981 20 O 6.117004 5.565590 3.116211 4.290919 4.109560 21 O 5.104600 3.078956 5.613241 3.479141 2.708470 22 C 4.484374 2.924988 4.467308 2.938055 2.408153 23 C 5.094748 4.428570 2.960961 3.448405 3.274787 11 12 13 14 15 11 H 0.000000 12 C 2.169376 0.000000 13 H 2.258175 1.126392 0.000000 14 H 2.896964 1.123086 1.799955 0.000000 15 O 4.340909 3.332318 4.378403 2.762621 0.000000 16 C 3.892830 3.201586 4.286388 3.426506 2.359472 17 H 4.456750 4.069249 5.086250 4.447366 3.344307 18 C 4.270900 2.830449 3.885324 2.890923 2.360161 19 H 5.084335 3.513928 4.438711 3.655037 3.341605 20 O 5.290130 3.440288 4.273739 2.654111 2.233269 21 O 4.298594 4.362366 5.365063 4.222163 2.233523 22 C 3.956139 3.498153 4.584268 3.360413 1.409427 23 C 4.534484 2.925469 3.954169 2.401762 1.409724 16 17 18 19 20 16 C 0.000000 17 H 1.092317 0.000000 18 C 1.409626 2.233082 0.000000 19 H 2.234579 2.692714 1.093391 0.000000 20 O 3.538343 4.534169 2.503817 2.932034 0.000000 21 O 2.503181 2.931489 3.538615 4.530061 4.436241 22 C 1.487688 2.248589 2.329802 3.344076 3.406000 23 C 2.329450 3.346719 1.488181 2.247591 1.220412 21 22 23 21 O 0.000000 22 C 1.220532 0.000000 23 C 3.406328 2.279500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.325648 0.647344 -0.670315 2 6 0 2.298688 -0.749136 -0.633236 3 6 0 1.338607 -1.366148 0.167518 4 6 0 1.394427 1.343382 0.099968 5 1 0 2.953329 1.172078 -1.404793 6 1 0 2.905526 -1.335936 -1.337694 7 1 0 1.153869 -2.449702 0.086429 8 1 0 1.256069 2.428573 -0.033285 9 6 0 0.933755 -0.731051 1.453248 10 1 0 -0.089108 -1.081450 1.759066 11 1 0 1.643997 -1.099875 2.245744 12 6 0 0.974242 0.790250 1.418068 13 1 0 1.714411 1.156361 2.184143 14 1 0 -0.023395 1.209669 1.718284 15 8 0 -2.063162 0.019883 0.284466 16 6 0 -0.301958 -0.713888 -1.103644 17 1 0 0.049315 -1.364712 -1.907504 18 6 0 -0.286377 0.695611 -1.114386 19 1 0 0.066438 1.327820 -1.933738 20 8 0 -1.851654 2.234592 0.089999 21 8 0 -1.915005 -2.201183 0.101324 22 6 0 -1.436596 -1.130250 -0.236203 23 6 0 -1.405751 1.149025 -0.244845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204872 0.8832698 0.6769339 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.9489233665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.523296 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388446 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274974 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.342D-02 DiagD=F ESCF= -1.409810 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.371846 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.372204 Diff=-0.359D-03 RMSDP= 0.115D-03. It= 7 PL= 0.593D-04 DiagD=F ESCF= -1.372415 Diff=-0.210D-03 RMSDP= 0.155D-04. It= 8 PL= 0.230D-04 DiagD=F ESCF= -1.372323 Diff= 0.920D-04 RMSDP= 0.112D-04. It= 9 PL= 0.167D-04 DiagD=F ESCF= -1.372325 Diff=-0.198D-05 RMSDP= 0.169D-04. It= 10 PL= 0.789D-05 DiagD=F ESCF= -1.372328 Diff=-0.321D-05 RMSDP= 0.419D-05. It= 11 PL= 0.735D-05 DiagD=F ESCF= -1.372327 Diff= 0.104D-05 RMSDP= 0.317D-05. 3-point extrapolation. It= 12 PL= 0.538D-05 DiagD=F ESCF= -1.372327 Diff=-0.158D-06 RMSDP= 0.905D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.372327 Diff=-0.564D-07 RMSDP= 0.359D-05. It= 14 PL= 0.558D-05 DiagD=F ESCF= -1.372327 Diff= 0.116D-06 RMSDP= 0.272D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.372327 Diff=-0.116D-06 RMSDP= 0.900D-05. It= 16 PL= 0.649D-06 DiagD=F ESCF= -1.372328 Diff=-0.711D-06 RMSDP= 0.119D-06. It= 17 PL= 0.384D-06 DiagD=F ESCF= -1.372327 Diff= 0.554D-06 RMSDP= 0.874D-07. Energy= -0.050433082492 NIter= 18. Dipole moment= 2.064577 -0.022947 -0.710634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383103 0.000226903 -0.000594264 2 6 -0.000149024 0.000164941 -0.000828204 3 6 0.000024231 -0.000112431 0.000034927 4 6 0.000246241 -0.000498512 0.000381483 5 1 -0.000003403 -0.000017110 -0.000095708 6 1 0.000006592 0.000007646 -0.000065936 7 1 0.000001121 -0.000020153 0.000145294 8 1 0.000035888 -0.000016200 0.000001889 9 6 0.000354296 0.000111115 0.000218090 10 1 0.000012147 -0.000161722 -0.000134852 11 1 -0.000052868 -0.000078950 -0.000046116 12 6 0.000331783 -0.000059372 0.000584061 13 1 -0.000093269 0.000063715 -0.000045483 14 1 -0.000357463 0.000138774 -0.000192458 15 8 -0.000100169 0.000130584 -0.000815978 16 6 0.000003794 0.000416246 -0.000007374 17 1 -0.000008790 -0.000184163 0.000635321 18 6 0.000804312 0.000397050 -0.000357076 19 1 -0.000317370 -0.000321020 0.000722681 20 8 0.000006470 0.000308223 -0.000175317 21 8 0.000058118 -0.000070628 0.000050126 22 6 -0.000247046 -0.000256295 0.000374047 23 6 -0.000172489 -0.000168639 0.000210847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828204 RMS 0.000298680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000643400 RMS 0.000156863 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 16 17 18 19 Eigenvalues --- -0.07000 0.00517 0.01176 0.01395 0.01745 Eigenvalues --- 0.01774 0.02053 0.02132 0.02480 0.02499 Eigenvalues --- 0.02931 0.03154 0.03445 0.03807 0.04267 Eigenvalues --- 0.04530 0.05018 0.05532 0.05927 0.06361 Eigenvalues --- 0.06409 0.07697 0.08197 0.10140 0.10240 Eigenvalues --- 0.10407 0.11286 0.11471 0.12644 0.13062 Eigenvalues --- 0.13952 0.14298 0.14661 0.16450 0.18749 Eigenvalues --- 0.20524 0.22375 0.23237 0.25824 0.25917 Eigenvalues --- 0.27147 0.30214 0.32644 0.34049 0.35197 Eigenvalues --- 0.35818 0.36052 0.36718 0.37034 0.38056 Eigenvalues --- 0.39877 0.41308 0.42498 0.44078 0.44777 Eigenvalues --- 0.50840 0.51954 0.56806 0.69950 0.72701 Eigenvalues --- 0.84727 1.21425 1.229091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14220 -0.11809 0.00077 0.18496 -0.13643 R6 R7 R8 R9 R10 1 0.00210 0.20019 -0.01068 -0.02831 -0.00493 R11 R12 R13 R14 R15 1 -0.01012 -0.01106 0.00764 0.01406 0.09255 R16 R17 R18 R19 R20 1 0.00597 -0.01547 0.08173 0.00654 0.00365 R21 R22 R23 R24 R25 1 -0.00583 -0.16573 -0.00896 0.00300 0.01322 R26 R27 A1 A2 A3 1 -0.00712 -0.00449 0.05336 -0.05784 0.01431 A4 A5 A6 A7 A8 1 0.06186 -0.06216 0.01274 0.05016 0.00868 A9 A10 A11 A12 A13 1 0.03041 0.04654 -0.00864 0.02247 0.05066 A14 A15 A16 A17 A18 1 -0.06275 0.05918 0.01094 -0.02262 -0.04079 A19 A20 A21 A22 A23 1 0.05280 0.05345 -0.04385 0.04096 -0.04173 A24 A25 A26 A27 A28 1 -0.01329 -0.00115 0.05111 -0.00298 0.10622 A29 A30 A31 A32 A33 1 -0.02446 0.04046 0.08103 0.02220 -0.02655 A34 A35 A36 A37 A38 1 0.00311 0.04963 -0.05106 -0.02983 0.00676 A39 A40 A41 A42 A43 1 0.02307 -0.01479 0.02330 -0.01813 -0.02812 A44 A45 D1 D2 D3 1 0.01177 0.01635 -0.02103 0.06214 -0.08864 D4 D5 D6 D7 D8 1 -0.00547 -0.02628 -0.19826 0.03446 -0.13752 D9 D10 D11 D12 D13 1 -0.01603 0.24234 -0.09195 0.16642 -0.18541 D14 D15 D16 D17 D18 1 -0.18118 -0.23895 0.06614 0.07036 0.01260 D19 D20 D21 D22 D23 1 0.18568 0.13618 0.13159 0.01545 -0.03405 D24 D25 D26 D27 D28 1 -0.03863 -0.12675 -0.08439 -0.03036 0.03004 D29 D30 D31 D32 D33 1 0.08019 0.11322 -0.06277 -0.01262 0.02041 D34 D35 D36 D37 D38 1 -0.03969 0.01046 0.04349 -0.01709 -0.04996 D39 D40 D41 D42 D43 1 -0.02780 0.07058 -0.01830 0.03888 0.01640 D44 D45 D46 D47 D48 1 0.04532 0.02962 0.00171 -0.05387 -0.05437 D49 D50 D51 D52 D53 1 0.01242 0.03201 0.04036 0.06046 0.20100 D54 D55 D56 D57 D58 1 -0.17483 -0.03430 -0.22771 -0.20832 -0.20771 D59 D60 D61 D62 D63 1 0.03589 0.05528 0.05589 -0.00617 0.00292 D64 D65 D66 D67 1 -0.00767 0.16129 0.17038 0.15978 RFO step: Lambda0=2.488041703D-08 Lambda=-4.27306720D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651876 RMS(Int)= 0.00003066 Iteration 2 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64039 -0.00023 0.00000 -0.00046 -0.00046 2.63993 R2 2.63546 -0.00049 0.00000 -0.00021 -0.00021 2.63525 R3 2.07766 -0.00002 0.00000 -0.00022 -0.00022 2.07744 R4 5.05773 -0.00058 0.00000 -0.00502 -0.00503 5.05270 R5 2.63457 -0.00007 0.00000 0.00086 0.00085 2.63542 R6 2.07771 0.00000 0.00000 0.00005 0.00005 2.07776 R7 5.02197 -0.00057 0.00000 -0.01474 -0.01472 5.00725 R8 2.08281 0.00000 0.00000 -0.00016 -0.00016 2.08266 R9 2.81585 -0.00002 0.00000 0.00025 0.00024 2.81610 R10 2.08259 -0.00002 0.00000 0.00047 0.00047 2.08307 R11 2.81556 -0.00015 0.00000 -0.00085 -0.00085 2.81472 R12 2.12336 0.00022 0.00000 -0.00039 -0.00039 2.12297 R13 2.12838 -0.00001 0.00000 0.00051 0.00051 2.12889 R14 2.87663 0.00002 0.00000 -0.00117 -0.00117 2.87546 R15 4.55075 0.00000 0.00000 0.02447 0.02448 4.57522 R16 2.12857 0.00000 0.00000 0.00016 0.00016 2.12873 R17 2.12233 0.00064 0.00000 0.00119 0.00119 2.12352 R18 4.53867 0.00040 0.00000 0.03035 0.03035 4.56902 R19 2.66343 0.00031 0.00000 0.00041 0.00041 2.66384 R20 2.66399 0.00021 0.00000 0.00037 0.00037 2.66436 R21 2.06418 0.00013 0.00000 0.00173 0.00173 2.06591 R22 2.66381 0.00012 0.00000 0.00025 0.00025 2.66405 R23 2.81132 0.00011 0.00000 -0.00038 -0.00037 2.81096 R24 2.06621 -0.00045 0.00000 -0.00252 -0.00252 2.06369 R25 2.81226 0.00023 0.00000 0.00045 0.00044 2.81269 R26 2.30624 0.00029 0.00000 0.00003 0.00003 2.30627 R27 2.30647 0.00003 0.00000 0.00016 0.00016 2.30664 A1 2.06153 -0.00005 0.00000 -0.00268 -0.00269 2.05885 A2 2.10106 0.00002 0.00000 0.00120 0.00120 2.10225 A3 2.10829 0.00002 0.00000 0.00075 0.00075 2.10903 A4 2.06106 0.00003 0.00000 0.00000 0.00000 2.06106 A5 2.10107 0.00000 0.00000 0.00032 0.00032 2.10139 A6 2.10818 -0.00002 0.00000 -0.00027 -0.00027 2.10792 A7 2.10396 0.00002 0.00000 0.00083 0.00083 2.10479 A8 2.08756 0.00003 0.00000 -0.00040 -0.00039 2.08716 A9 2.02301 -0.00002 0.00000 0.00029 0.00029 2.02330 A10 2.10423 -0.00015 0.00000 -0.00120 -0.00119 2.10304 A11 2.08478 0.00030 0.00000 0.00155 0.00154 2.08632 A12 2.02320 -0.00010 0.00000 -0.00030 -0.00030 2.02290 A13 1.92758 -0.00004 0.00000 -0.00071 -0.00073 1.92685 A14 1.87154 0.00007 0.00000 -0.00107 -0.00106 1.87048 A15 1.98099 -0.00003 0.00000 0.00099 0.00099 1.98198 A16 1.85503 -0.00001 0.00000 -0.00221 -0.00220 1.85283 A17 1.92000 0.00000 0.00000 0.00410 0.00410 1.92410 A18 1.90366 0.00001 0.00000 -0.00150 -0.00150 1.90216 A19 1.86522 0.00007 0.00000 -0.00603 -0.00605 1.85917 A20 1.98118 -0.00016 0.00000 -0.00294 -0.00295 1.97823 A21 1.87098 0.00006 0.00000 -0.00039 -0.00040 1.87058 A22 1.92661 -0.00006 0.00000 0.00353 0.00355 1.93016 A23 1.90349 0.00006 0.00000 0.00089 0.00089 1.90438 A24 1.92135 0.00011 0.00000 0.00070 0.00069 1.92203 A25 1.85514 0.00000 0.00000 -0.00178 -0.00178 1.85336 A26 1.85808 0.00001 0.00000 -0.00919 -0.00920 1.84888 A27 1.88346 -0.00008 0.00000 0.00015 0.00012 1.88358 A28 2.19765 0.00015 0.00000 0.00101 0.00100 2.19865 A29 2.10321 -0.00030 0.00000 0.00012 0.00012 2.10334 A30 1.86787 0.00016 0.00000 0.00179 0.00177 1.86964 A31 2.19868 0.00015 0.00000 -0.00184 -0.00184 2.19685 A32 1.86699 -0.00013 0.00000 -0.00157 -0.00157 1.86542 A33 2.09948 0.00000 0.00000 0.00249 0.00248 2.10196 A34 1.49686 0.00035 0.00000 0.01345 0.01345 1.51032 A35 1.62149 -0.00015 0.00000 -0.00154 -0.00154 1.61995 A36 1.57878 -0.00006 0.00000 -0.00813 -0.00813 1.57065 A37 1.90294 -0.00005 0.00000 -0.00088 -0.00088 1.90206 A38 2.02595 0.00011 0.00000 0.00035 0.00037 2.02632 A39 2.35429 -0.00006 0.00000 0.00053 0.00051 2.35481 A40 1.55253 0.00004 0.00000 0.00016 0.00015 1.55268 A41 1.62318 -0.00009 0.00000 0.00091 0.00090 1.62408 A42 1.53436 0.00017 0.00000 -0.00224 -0.00223 1.53213 A43 1.90299 0.00010 0.00000 0.00083 0.00082 1.90382 A44 2.02535 0.00005 0.00000 0.00130 0.00131 2.02666 A45 2.35484 -0.00015 0.00000 -0.00213 -0.00214 2.35271 D1 0.00457 -0.00001 0.00000 -0.00369 -0.00369 0.00088 D2 2.97584 -0.00001 0.00000 -0.00338 -0.00338 2.97246 D3 -2.97043 0.00005 0.00000 0.00115 0.00115 -2.96927 D4 0.00084 0.00005 0.00000 0.00146 0.00147 0.00231 D5 -2.94832 0.00007 0.00000 0.00790 0.00790 -2.94042 D6 0.60508 -0.00002 0.00000 0.00783 0.00784 0.61292 D7 0.02596 0.00001 0.00000 0.00308 0.00308 0.02904 D8 -2.70383 -0.00008 0.00000 0.00301 0.00302 -2.70081 D9 2.94107 0.00004 0.00000 -0.00103 -0.00103 2.94004 D10 -0.60588 0.00013 0.00000 0.00106 0.00107 -0.60481 D11 -0.02947 0.00004 0.00000 -0.00141 -0.00141 -0.03088 D12 2.70676 0.00013 0.00000 0.00069 0.00069 2.70746 D13 2.73628 -0.00017 0.00000 0.00526 0.00525 2.74153 D14 -1.53279 -0.00017 0.00000 0.00167 0.00167 -1.53112 D15 0.57078 -0.00012 0.00000 -0.00033 -0.00034 0.57044 D16 -0.79248 -0.00008 0.00000 0.00739 0.00739 -0.78509 D17 1.22164 -0.00008 0.00000 0.00380 0.00381 1.22544 D18 -2.95798 -0.00003 0.00000 0.00180 0.00180 -2.95618 D19 -0.58796 0.00007 0.00000 -0.00710 -0.00710 -0.59507 D20 1.51512 0.00009 0.00000 -0.00807 -0.00807 1.50705 D21 -2.75463 0.00009 0.00000 -0.00858 -0.00857 -2.76320 D22 2.94690 0.00000 0.00000 -0.00693 -0.00693 2.93997 D23 -1.23320 0.00002 0.00000 -0.00790 -0.00790 -1.24110 D24 0.78023 0.00002 0.00000 -0.00841 -0.00840 0.77183 D25 -0.72215 0.00004 0.00000 -0.00993 -0.00992 -0.73207 D26 -2.74659 -0.00002 0.00000 -0.00708 -0.00708 -2.75367 D27 1.47803 -0.00003 0.00000 -0.00620 -0.00618 1.47184 D28 0.01245 -0.00007 0.00000 0.00248 0.00247 0.01492 D29 -2.07218 -0.00009 0.00000 0.00425 0.00425 -2.06793 D30 2.18197 -0.00018 0.00000 0.00549 0.00550 2.18747 D31 -2.15716 0.00001 0.00000 -0.00049 -0.00049 -2.15766 D32 2.04140 -0.00001 0.00000 0.00128 0.00128 2.04268 D33 0.01236 -0.00011 0.00000 0.00252 0.00253 0.01489 D34 2.09778 0.00002 0.00000 0.00072 0.00072 2.09850 D35 0.01315 -0.00001 0.00000 0.00249 0.00249 0.01565 D36 -2.01588 -0.00010 0.00000 0.00373 0.00374 -2.01214 D37 -1.86002 0.00007 0.00000 0.01022 0.01021 -1.84981 D38 0.04034 0.00003 0.00000 0.00981 0.00981 0.05015 D39 2.39652 -0.00004 0.00000 0.00960 0.00963 2.40615 D40 0.76237 -0.00008 0.00000 -0.00971 -0.00971 0.75266 D41 -1.43834 0.00009 0.00000 -0.00898 -0.00898 -1.44731 D42 2.78572 -0.00003 0.00000 -0.00938 -0.00938 2.77635 D43 1.80302 0.00002 0.00000 0.00705 0.00702 1.81004 D44 -0.09949 -0.00008 0.00000 0.00621 0.00619 -0.09330 D45 -2.45367 0.00006 0.00000 0.00843 0.00841 -2.44526 D46 1.63052 -0.00020 0.00000 -0.00650 -0.00650 1.62402 D47 0.03152 -0.00017 0.00000 -0.00954 -0.00953 0.02199 D48 -3.10921 -0.00011 0.00000 -0.00899 -0.00899 -3.11820 D49 -1.64688 0.00026 0.00000 0.00927 0.00928 -1.63760 D50 -0.02697 0.00018 0.00000 0.01028 0.01028 -0.01668 D51 3.11502 0.00005 0.00000 0.01173 0.01174 3.12676 D52 0.01568 -0.00006 0.00000 0.00826 0.00826 0.02394 D53 2.64814 -0.00003 0.00000 0.00720 0.00721 2.65535 D54 -2.62518 -0.00001 0.00000 0.00230 0.00229 -2.62289 D55 0.00728 0.00002 0.00000 0.00124 0.00124 0.00852 D56 2.07559 -0.00032 0.00000 -0.01447 -0.01448 2.06112 D57 -2.69757 0.00000 0.00000 -0.00079 -0.00079 -2.69836 D58 0.44293 -0.00009 0.00000 -0.00148 -0.00148 0.44145 D59 -1.53417 -0.00023 0.00000 -0.00863 -0.00864 -1.54281 D60 -0.02415 0.00009 0.00000 0.00505 0.00504 -0.01910 D61 3.11635 0.00001 0.00000 0.00436 0.00436 3.12071 D62 1.58137 -0.00010 0.00000 -0.00660 -0.00662 1.57475 D63 0.01184 -0.00012 0.00000 -0.00713 -0.00713 0.00470 D64 -3.13025 0.00005 0.00000 -0.00897 -0.00898 -3.13923 D65 -2.03464 -0.00002 0.00000 -0.00901 -0.00902 -2.04367 D66 2.67901 -0.00004 0.00000 -0.00954 -0.00954 2.66947 D67 -0.46308 0.00013 0.00000 -0.01138 -0.01138 -0.47446 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.025499 0.001800 NO RMS Displacement 0.006535 0.001200 NO Predicted change in Energy=-2.148606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255509 0.679156 0.330073 2 6 0 1.257905 -0.717176 0.372893 3 6 0 0.069053 -1.385149 0.080719 4 6 0 0.062806 1.321141 -0.001571 5 1 0 2.198874 1.240095 0.392892 6 1 0 2.203615 -1.269172 0.472076 7 1 0 0.063813 -2.474825 -0.084179 8 1 0 0.053194 2.398857 -0.232930 9 6 0 -1.232424 -0.780750 0.482712 10 1 0 -2.065105 -1.184671 -0.154142 11 1 0 -1.447491 -1.123207 1.534189 12 6 0 -1.233192 0.740473 0.447621 13 1 0 -1.432114 1.133229 1.484500 14 1 0 -2.076649 1.111945 -0.195286 15 8 0 -2.042427 -0.140614 -2.673210 16 6 0 0.127941 -0.788361 -2.014730 17 1 0 1.006523 -1.420273 -2.169446 18 6 0 0.104488 0.620717 -2.051602 19 1 0 0.957599 1.269645 -2.260612 20 8 0 -1.831308 2.083734 -2.665633 21 8 0 -1.743132 -2.352536 -2.579674 22 6 0 -1.222637 -1.259670 -2.422703 23 6 0 -1.266700 1.019317 -2.471524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396989 0.000000 3 C 2.393995 1.394605 0.000000 4 C 1.394516 2.392325 2.707548 0.000000 5 H 1.099334 2.171804 3.394922 2.173696 0.000000 6 H 2.171416 1.099502 2.173239 3.393689 2.510521 7 H 3.396960 2.173500 1.102094 3.796864 4.311231 8 H 2.172535 3.395292 3.797016 1.102312 2.517602 9 C 2.888673 2.493559 1.490214 2.515968 3.983175 10 H 3.838592 3.396868 2.156381 3.290953 4.935610 11 H 3.464768 2.971975 2.116859 3.257974 4.492631 12 C 2.492230 2.887194 2.519668 1.489483 3.468673 13 H 2.960102 3.449039 3.250590 2.116248 3.793033 14 H 3.400969 3.845486 3.303891 2.158369 4.317693 15 O 4.535209 4.528063 3.686644 3.702214 5.412576 16 C 2.987159 2.642466 2.179572 2.916685 3.768294 17 H 3.273712 2.649721 2.437894 3.620170 3.881345 18 C 2.645872 2.999750 2.927721 2.166785 3.278053 19 H 2.673776 3.312549 3.649558 2.430343 2.929628 20 O 4.524990 5.159551 4.815286 3.356552 5.129197 21 O 5.162329 4.516446 3.361182 4.837761 6.105945 22 C 4.180674 3.776605 2.819811 3.764948 5.087548 23 C 3.784996 4.180878 3.752285 2.821232 4.501535 6 7 8 9 10 6 H 0.000000 7 H 2.518287 0.000000 8 H 4.309963 4.875963 0.000000 9 C 3.470595 2.207143 3.503550 0.000000 10 H 4.315235 2.490318 4.163541 1.123429 0.000000 11 H 3.805254 2.594229 4.216598 1.126558 1.798801 12 C 3.981320 3.507588 2.206394 1.521628 2.181829 13 H 4.473819 4.209110 2.599523 2.169510 2.908348 14 H 4.943253 4.178377 2.488733 2.180526 2.297014 15 O 5.403271 4.072821 4.098233 3.320501 2.726954 16 C 3.274722 2.564234 3.652227 2.843918 2.903154 17 H 2.904049 2.519746 4.386876 3.529279 3.681285 18 C 3.787739 3.668077 2.544008 3.189701 3.401017 19 H 3.932649 4.422303 2.490895 4.065236 4.426920 20 O 6.112921 5.570982 3.093331 4.298373 4.128525 21 O 5.105259 3.083424 5.595510 3.479877 2.711233 22 C 4.485425 2.932618 4.450581 2.944639 2.421105 23 C 5.093628 4.436069 2.942202 3.459614 3.296251 11 12 13 14 15 11 H 0.000000 12 C 2.167916 0.000000 13 H 2.257036 1.126475 0.000000 14 H 2.895312 1.123717 1.799322 0.000000 15 O 4.361381 3.342269 4.391095 2.776722 0.000000 16 C 3.897298 3.202061 4.286128 3.432457 2.358744 17 H 4.452790 4.066225 5.081205 4.451448 3.344758 18 C 4.278762 2.837225 3.889451 2.905955 2.361201 19 H 5.090256 3.523366 4.444682 3.673840 3.340542 20 O 5.298141 3.443029 4.276263 2.665930 2.234357 21 O 4.303780 4.357897 5.363283 4.218907 2.234038 22 C 3.965624 3.498492 4.586511 3.363820 1.409644 23 C 4.546298 2.932624 3.961119 2.417820 1.409919 16 17 18 19 20 16 C 0.000000 17 H 1.093231 0.000000 18 C 1.409756 2.234546 0.000000 19 H 2.232528 2.691907 1.092057 0.000000 20 O 3.537127 4.536249 2.502950 2.933391 0.000000 21 O 2.503342 2.932236 3.540169 4.529453 4.437979 22 C 1.487493 2.249241 2.331274 3.343223 3.407029 23 C 2.328387 3.348193 1.488413 2.248255 1.220428 21 22 23 21 O 0.000000 22 C 1.220619 0.000000 23 C 3.407063 2.279936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.317097 0.662104 -0.672172 2 6 0 2.300887 -0.734452 -0.641389 3 6 0 1.349488 -1.362572 0.161873 4 6 0 1.380548 1.344178 0.103923 5 1 0 2.935538 1.196018 -1.407701 6 1 0 2.908480 -1.313727 -1.351442 7 1 0 1.171200 -2.446813 0.076754 8 1 0 1.227047 2.427695 -0.028443 9 6 0 0.946072 -0.735243 1.452009 10 1 0 -0.069917 -1.099479 1.763763 11 1 0 1.665077 -1.100522 2.238607 12 6 0 0.974213 0.785861 1.423671 13 1 0 1.718305 1.155237 2.184482 14 1 0 -0.023807 1.196908 1.736300 15 8 0 -2.069257 0.012097 0.279406 16 6 0 -0.300670 -0.710480 -1.103943 17 1 0 0.058261 -1.360898 -1.905990 18 6 0 -0.291328 0.699208 -1.114191 19 1 0 0.056767 1.330861 -1.934212 20 8 0 -1.857262 2.229057 0.099140 21 8 0 -1.902909 -2.208686 0.102262 22 6 0 -1.432631 -1.134641 -0.237117 23 6 0 -1.412264 1.145198 -0.242429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194340 0.8829123 0.6770476 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8644822732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.525229 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.387956 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274911 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.339D-02 DiagD=F ESCF= -1.410004 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.371918 Diff= 0.381D-01 RMSDP= 0.118D-03. It= 6 PL= 0.664D-03 DiagD=F ESCF= -1.372275 Diff=-0.357D-03 RMSDP= 0.113D-03. It= 7 PL= 0.689D-04 DiagD=F ESCF= -1.372481 Diff=-0.207D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.372390 Diff= 0.913D-04 RMSDP= 0.102D-04. It= 9 PL= 0.200D-04 DiagD=F ESCF= -1.372392 Diff=-0.168D-05 RMSDP= 0.157D-04. It= 10 PL= 0.888D-05 DiagD=F ESCF= -1.372394 Diff=-0.276D-05 RMSDP= 0.377D-05. It= 11 PL= 0.789D-05 DiagD=F ESCF= -1.372393 Diff= 0.932D-06 RMSDP= 0.286D-05. 3-point extrapolation. It= 12 PL= 0.571D-05 DiagD=F ESCF= -1.372394 Diff=-0.128D-06 RMSDP= 0.795D-05. It= 13 PL= 0.234D-04 DiagD=F ESCF= -1.372394 Diff=-0.479D-07 RMSDP= 0.324D-05. It= 14 PL= 0.604D-05 DiagD=F ESCF= -1.372394 Diff= 0.977D-07 RMSDP= 0.246D-05. It= 15 PL= 0.469D-05 DiagD=F ESCF= -1.372394 Diff=-0.946D-07 RMSDP= 0.784D-05. It= 16 PL= 0.639D-06 DiagD=F ESCF= -1.372394 Diff=-0.545D-06 RMSDP= 0.614D-07. It= 17 PL= 0.537D-06 DiagD=F ESCF= -1.372394 Diff= 0.416D-06 RMSDP= 0.424D-07. Energy= -0.050435528493 NIter= 18. Dipole moment= 2.063879 -0.014637 -0.710817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172083 -0.000353986 -0.000733740 2 6 -0.000286524 -0.000404895 -0.000550959 3 6 0.000236604 0.000556622 -0.000001487 4 6 0.000065497 0.001415468 -0.000248058 5 1 0.000009025 -0.000009366 0.000003030 6 1 -0.000021401 0.000014124 -0.000047726 7 1 0.000037328 0.000037818 0.000087499 8 1 -0.000016999 0.000145611 0.000451789 9 6 0.000309949 -0.000783859 0.000654795 10 1 0.000001331 0.000127347 -0.000507976 11 1 -0.000025079 -0.000121254 -0.000037819 12 6 0.000010292 -0.000147064 0.000176223 13 1 -0.000063202 0.000003723 -0.000030067 14 1 0.000255543 0.000002442 -0.000335644 15 8 -0.000013214 0.000435916 -0.000305079 16 6 0.000670081 -0.000768351 0.000218008 17 1 -0.000532804 0.000283531 0.000350554 18 6 -0.000466396 -0.001137706 0.000155766 19 1 0.000270274 0.000402699 0.000579675 20 8 -0.000140359 0.000094437 -0.000289667 21 8 0.000123080 0.000201028 0.000072183 22 6 -0.000033596 0.000077619 0.000276417 23 6 -0.000217345 -0.000071904 0.000062285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415468 RMS 0.000378040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708774 RMS 0.000229564 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 16 17 18 19 20 Eigenvalues --- -0.06987 0.00309 0.01244 0.01394 0.01754 Eigenvalues --- 0.01828 0.02045 0.02107 0.02413 0.02528 Eigenvalues --- 0.02928 0.03169 0.03369 0.03788 0.04254 Eigenvalues --- 0.04449 0.04999 0.05185 0.05926 0.06363 Eigenvalues --- 0.06408 0.07657 0.08259 0.10115 0.10241 Eigenvalues --- 0.10411 0.11284 0.11466 0.12560 0.12988 Eigenvalues --- 0.13756 0.14309 0.14518 0.16522 0.18727 Eigenvalues --- 0.20415 0.22393 0.23225 0.25819 0.25896 Eigenvalues --- 0.27129 0.30196 0.32646 0.34045 0.35195 Eigenvalues --- 0.35806 0.36014 0.36717 0.37037 0.37948 Eigenvalues --- 0.39886 0.41280 0.42487 0.44039 0.44762 Eigenvalues --- 0.50511 0.51898 0.56765 0.69836 0.72683 Eigenvalues --- 0.84671 1.21359 1.229091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14214 -0.11804 0.00076 0.18324 -0.13629 R6 R7 R8 R9 R10 1 0.00212 0.19727 -0.01070 -0.02817 -0.00489 R11 R12 R13 R14 R15 1 -0.01011 -0.01147 0.00770 0.01365 0.09231 R16 R17 R18 R19 R20 1 0.00601 -0.01599 0.08159 0.00618 0.00373 R21 R22 R23 R24 R25 1 -0.00550 -0.16555 -0.00897 0.00311 0.01289 R26 R27 A1 A2 A3 1 -0.00720 -0.00442 0.05348 -0.05772 0.01434 A4 A5 A6 A7 A8 1 0.06195 -0.06221 0.01268 0.04996 0.00853 A9 A10 A11 A12 A13 1 0.03005 0.04618 -0.00792 0.02231 0.04994 A14 A15 A16 A17 A18 1 -0.06304 0.05957 0.01106 -0.02248 -0.04081 A19 A20 A21 A22 A23 1 0.05253 0.05355 -0.04383 0.04106 -0.04149 A24 A25 A26 A27 A28 1 -0.01367 -0.00140 0.05062 -0.00284 0.10531 A29 A30 A31 A32 A33 1 -0.02476 0.04036 0.08027 0.02231 -0.02512 A34 A35 A36 A37 A38 1 0.00407 0.04997 -0.05192 -0.03005 0.00675 A39 A40 A41 A42 A43 1 0.02330 -0.01488 0.02327 -0.01891 -0.02847 A44 A45 D1 D2 D3 1 0.01167 0.01677 -0.02137 0.06185 -0.08883 D4 D5 D6 D7 D8 1 -0.00562 -0.02585 -0.19846 0.03451 -0.13810 D9 D10 D11 D12 D13 1 -0.01527 0.24245 -0.09123 0.16650 -0.18530 D14 D15 D16 D17 D18 1 -0.18147 -0.23928 0.06555 0.06939 0.01157 D19 D20 D21 D22 D23 1 0.18568 0.13672 0.13177 0.01483 -0.03413 D24 D25 D26 D27 D28 1 -0.03908 -0.12835 -0.08521 -0.03131 0.03049 D29 D30 D31 D32 D33 1 0.08020 0.11365 -0.06244 -0.01272 0.02072 D34 D35 D36 D37 D38 1 -0.03944 0.01027 0.04372 -0.01608 -0.04843 D39 D40 D41 D42 D43 1 -0.02623 0.06970 -0.01933 0.03787 0.01758 D44 D45 D46 D47 D48 1 0.04685 0.03079 0.00118 -0.05461 -0.05527 D49 D50 D51 D52 D53 1 0.01334 0.03285 0.04224 0.06099 0.20253 D54 D55 D56 D57 D58 1 -0.17567 -0.03414 -0.22866 -0.20825 -0.20745 D59 D60 D61 D62 D63 1 0.03531 0.05572 0.05652 -0.00701 0.00221 D64 D65 D66 D67 1 -0.00970 0.16124 0.17047 0.15856 RFO step: Lambda0=1.013114570D-08 Lambda=-5.45067816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00616978 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63993 0.00016 0.00000 0.00086 0.00086 2.64079 R2 2.63525 0.00024 0.00000 0.00072 0.00073 2.63598 R3 2.07744 0.00000 0.00000 0.00028 0.00028 2.07772 R4 5.05270 -0.00071 0.00000 -0.02194 -0.02194 5.03076 R5 2.63542 -0.00038 0.00000 -0.00107 -0.00107 2.63435 R6 2.07776 -0.00003 0.00000 -0.00020 -0.00020 2.07755 R7 5.00725 -0.00031 0.00000 0.00389 0.00389 5.01114 R8 2.08266 -0.00005 0.00000 0.00016 0.00016 2.08281 R9 2.81610 -0.00010 0.00000 -0.00087 -0.00088 2.81522 R10 2.08307 0.00005 0.00000 -0.00070 -0.00070 2.08237 R11 2.81472 0.00024 0.00000 0.00146 0.00146 2.81618 R12 2.12297 0.00028 0.00000 0.00015 0.00015 2.12312 R13 2.12889 0.00001 0.00000 -0.00003 -0.00003 2.12886 R14 2.87546 0.00047 0.00000 0.00126 0.00126 2.87672 R15 4.57522 -0.00047 0.00000 0.01671 0.01671 4.59193 R16 2.12873 -0.00002 0.00000 0.00069 0.00069 2.12941 R17 2.12352 0.00017 0.00000 -0.00206 -0.00206 2.12146 R18 4.56902 0.00020 0.00000 0.02087 0.02087 4.58989 R19 2.66384 0.00023 0.00000 -0.00070 -0.00070 2.66314 R20 2.66436 -0.00035 0.00000 -0.00052 -0.00052 2.66384 R21 2.06591 -0.00058 0.00000 -0.00307 -0.00307 2.06284 R22 2.66405 0.00006 0.00000 -0.00009 -0.00009 2.66397 R23 2.81096 -0.00028 0.00000 0.00018 0.00018 2.81114 R24 2.06369 0.00050 0.00000 0.00318 0.00318 2.06687 R25 2.81269 0.00022 0.00000 -0.00092 -0.00091 2.81178 R26 2.30627 0.00019 0.00000 -0.00005 -0.00005 2.30623 R27 2.30664 -0.00024 0.00000 -0.00015 -0.00015 2.30648 A1 2.05885 0.00017 0.00000 0.00373 0.00373 2.06258 A2 2.10225 -0.00007 0.00000 -0.00169 -0.00170 2.10055 A3 2.10903 -0.00011 0.00000 -0.00116 -0.00116 2.10787 A4 2.06106 0.00019 0.00000 -0.00031 -0.00032 2.06074 A5 2.10139 -0.00010 0.00000 -0.00038 -0.00038 2.10102 A6 2.10792 -0.00007 0.00000 0.00069 0.00069 2.10860 A7 2.10479 -0.00008 0.00000 -0.00029 -0.00029 2.10449 A8 2.08716 0.00012 0.00000 -0.00027 -0.00027 2.08690 A9 2.02330 -0.00005 0.00000 0.00018 0.00018 2.02348 A10 2.10304 0.00036 0.00000 0.00311 0.00311 2.10615 A11 2.08632 -0.00056 0.00000 -0.00418 -0.00419 2.08213 A12 2.02290 0.00019 0.00000 0.00091 0.00091 2.02381 A13 1.92685 0.00024 0.00000 0.00100 0.00100 1.92785 A14 1.87048 0.00018 0.00000 0.00042 0.00042 1.87090 A15 1.98198 -0.00032 0.00000 -0.00184 -0.00185 1.98013 A16 1.85283 -0.00008 0.00000 0.00005 0.00005 1.85288 A17 1.92410 -0.00009 0.00000 0.00082 0.00082 1.92492 A18 1.90216 0.00010 0.00000 -0.00036 -0.00036 1.90180 A19 1.85917 0.00014 0.00000 -0.00256 -0.00258 1.85659 A20 1.97823 0.00048 0.00000 0.00466 0.00465 1.98288 A21 1.87058 -0.00022 0.00000 -0.00354 -0.00354 1.86704 A22 1.93016 -0.00030 0.00000 0.00125 0.00124 1.93141 A23 1.90438 -0.00012 0.00000 -0.00354 -0.00353 1.90085 A24 1.92203 -0.00007 0.00000 0.00106 0.00104 1.92308 A25 1.85336 0.00021 0.00000 -0.00044 -0.00044 1.85292 A26 1.84888 0.00005 0.00000 -0.00501 -0.00501 1.84387 A27 1.88358 -0.00003 0.00000 0.00021 0.00019 1.88378 A28 2.19865 0.00030 0.00000 -0.00162 -0.00162 2.19704 A29 2.10334 0.00001 0.00000 0.00199 0.00198 2.10531 A30 1.86964 -0.00037 0.00000 -0.00310 -0.00310 1.86654 A31 2.19685 0.00011 0.00000 0.00092 0.00092 2.19777 A32 1.86542 0.00030 0.00000 0.00296 0.00296 1.86838 A33 2.10196 -0.00042 0.00000 -0.00140 -0.00141 2.10055 A34 1.51032 0.00023 0.00000 0.01006 0.01006 1.52037 A35 1.61995 -0.00034 0.00000 -0.00453 -0.00453 1.61542 A36 1.57065 0.00011 0.00000 -0.00563 -0.00563 1.56502 A37 1.90206 0.00029 0.00000 0.00168 0.00169 1.90375 A38 2.02632 -0.00005 0.00000 -0.00125 -0.00124 2.02508 A39 2.35481 -0.00024 0.00000 -0.00043 -0.00045 2.35436 A40 1.55268 0.00019 0.00000 0.00068 0.00067 1.55335 A41 1.62408 -0.00022 0.00000 -0.00212 -0.00213 1.62195 A42 1.53213 0.00013 0.00000 -0.00270 -0.00268 1.52945 A43 1.90382 -0.00019 0.00000 -0.00164 -0.00164 1.90217 A44 2.02666 -0.00012 0.00000 -0.00130 -0.00130 2.02536 A45 2.35271 0.00031 0.00000 0.00293 0.00292 2.35563 D1 0.00088 -0.00023 0.00000 0.00142 0.00143 0.00231 D2 2.97246 -0.00012 0.00000 0.00146 0.00146 2.97392 D3 -2.96927 -0.00022 0.00000 -0.00424 -0.00423 -2.97350 D4 0.00231 -0.00011 0.00000 -0.00420 -0.00420 -0.00189 D5 -2.94042 -0.00014 0.00000 -0.00659 -0.00660 -2.94701 D6 0.61292 -0.00015 0.00000 -0.00635 -0.00634 0.60658 D7 0.02904 -0.00015 0.00000 -0.00096 -0.00096 0.02808 D8 -2.70081 -0.00016 0.00000 -0.00072 -0.00071 -2.70152 D9 2.94004 0.00005 0.00000 -0.00138 -0.00139 2.93865 D10 -0.60481 0.00003 0.00000 -0.00241 -0.00241 -0.60722 D11 -0.03088 -0.00007 0.00000 -0.00131 -0.00131 -0.03219 D12 2.70746 -0.00009 0.00000 -0.00234 -0.00233 2.70513 D13 2.74153 -0.00012 0.00000 0.00497 0.00496 2.74649 D14 -1.53112 0.00001 0.00000 0.00578 0.00577 -1.52535 D15 0.57044 0.00005 0.00000 0.00448 0.00447 0.57492 D16 -0.78509 -0.00015 0.00000 0.00389 0.00388 -0.78120 D17 1.22544 -0.00003 0.00000 0.00470 0.00470 1.23014 D18 -2.95618 0.00002 0.00000 0.00340 0.00340 -2.95278 D19 -0.59507 0.00030 0.00000 0.00857 0.00857 -0.58649 D20 1.50705 0.00029 0.00000 0.00459 0.00458 1.51163 D21 -2.76320 0.00027 0.00000 0.00272 0.00271 -2.76049 D22 2.93997 0.00024 0.00000 0.00823 0.00823 2.94820 D23 -1.24110 0.00024 0.00000 0.00424 0.00424 -1.23686 D24 0.77183 0.00021 0.00000 0.00238 0.00237 0.77420 D25 -0.73207 0.00051 0.00000 -0.00187 -0.00186 -0.73393 D26 -2.75367 0.00022 0.00000 -0.00289 -0.00289 -2.75656 D27 1.47184 0.00020 0.00000 -0.00292 -0.00292 1.46892 D28 0.01492 -0.00008 0.00000 -0.00587 -0.00589 0.00903 D29 -2.06793 -0.00003 0.00000 -0.00194 -0.00194 -2.06988 D30 2.18747 -0.00018 0.00000 0.00004 0.00004 2.18751 D31 -2.15766 -0.00009 0.00000 -0.00646 -0.00647 -2.16413 D32 2.04268 -0.00004 0.00000 -0.00253 -0.00252 2.04016 D33 0.01489 -0.00019 0.00000 -0.00055 -0.00054 0.01435 D34 2.09850 0.00000 0.00000 -0.00678 -0.00679 2.09171 D35 0.01565 0.00005 0.00000 -0.00284 -0.00284 0.01280 D36 -2.01214 -0.00010 0.00000 -0.00086 -0.00086 -2.01300 D37 -1.84981 0.00007 0.00000 0.00764 0.00765 -1.84216 D38 0.05015 0.00038 0.00000 0.00986 0.00984 0.05999 D39 2.40615 0.00013 0.00000 0.00882 0.00885 2.41500 D40 0.75266 0.00067 0.00000 0.00341 0.00341 0.75608 D41 -1.44731 0.00032 0.00000 -0.00429 -0.00428 -1.45159 D42 2.77635 0.00038 0.00000 -0.00039 -0.00039 2.77596 D43 1.81004 0.00025 0.00000 0.00658 0.00658 1.81662 D44 -0.09330 0.00042 0.00000 0.00819 0.00819 -0.08511 D45 -2.44526 0.00011 0.00000 0.00536 0.00535 -2.43991 D46 1.62402 -0.00025 0.00000 -0.00633 -0.00633 1.61770 D47 0.02199 0.00004 0.00000 -0.00490 -0.00490 0.01709 D48 -3.11820 -0.00002 0.00000 -0.00757 -0.00758 -3.12578 D49 -1.63760 0.00015 0.00000 0.00656 0.00656 -1.63103 D50 -0.01668 -0.00002 0.00000 0.00455 0.00455 -0.01214 D51 3.12676 -0.00009 0.00000 0.00917 0.00916 3.13592 D52 0.02394 0.00000 0.00000 -0.01027 -0.01027 0.01367 D53 2.65535 -0.00013 0.00000 -0.00570 -0.00569 2.64966 D54 -2.62289 0.00016 0.00000 -0.00520 -0.00521 -2.62810 D55 0.00852 0.00003 0.00000 -0.00063 -0.00063 0.00789 D56 2.06112 -0.00013 0.00000 0.00014 0.00016 2.06128 D57 -2.69836 0.00000 0.00000 0.00930 0.00930 -2.68906 D58 0.44145 0.00008 0.00000 0.01269 0.01269 0.45414 D59 -1.54281 -0.00017 0.00000 -0.00571 -0.00570 -1.54850 D60 -0.01910 -0.00004 0.00000 0.00344 0.00345 -0.01566 D61 3.12071 0.00004 0.00000 0.00684 0.00684 3.12755 D62 1.57475 0.00011 0.00000 -0.00249 -0.00250 1.57225 D63 0.00470 0.00000 0.00000 -0.00239 -0.00239 0.00231 D64 -3.13923 0.00009 0.00000 -0.00825 -0.00826 3.13570 D65 -2.04367 0.00015 0.00000 0.00250 0.00250 -2.04117 D66 2.66947 0.00004 0.00000 0.00260 0.00260 2.67208 D67 -0.47446 0.00014 0.00000 -0.00326 -0.00327 -0.47772 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.021533 0.001800 NO RMS Displacement 0.006171 0.001200 NO Predicted change in Energy=-2.733124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252730 0.683384 0.328489 2 6 0 1.258061 -0.713427 0.370296 3 6 0 0.070635 -1.382990 0.078660 4 6 0 0.060005 1.327980 0.000384 5 1 0 2.195713 1.244823 0.395079 6 1 0 2.205106 -1.263120 0.468327 7 1 0 0.067708 -2.472432 -0.088369 8 1 0 0.047233 2.406851 -0.223550 9 6 0 -1.230817 -0.782580 0.484968 10 1 0 -2.065518 -1.189654 -0.147356 11 1 0 -1.440401 -1.123247 1.538116 12 6 0 -1.233996 0.739249 0.447400 13 1 0 -1.431833 1.129779 1.485722 14 1 0 -2.079364 1.109168 -0.191981 15 8 0 -2.039237 -0.137040 -2.684441 16 6 0 0.125374 -0.796317 -2.014261 17 1 0 1.001347 -1.428725 -2.170252 18 6 0 0.106336 0.612762 -2.051877 19 1 0 0.963791 1.260925 -2.254161 20 8 0 -1.823051 2.085600 -2.666779 21 8 0 -1.754527 -2.349152 -2.580244 22 6 0 -1.226757 -1.259355 -2.426887 23 6 0 -1.260397 1.019424 -2.476848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.393671 1.394039 0.000000 4 C 1.394902 2.395729 2.712120 0.000000 5 H 1.099484 2.171301 3.394331 2.173465 0.000000 6 H 2.171509 1.099394 2.173057 3.396208 2.509030 7 H 3.396648 2.172881 1.102176 3.801456 4.310466 8 H 2.174468 3.399249 3.801943 1.101940 2.519718 9 C 2.888173 2.492478 1.489750 2.521013 3.982406 10 H 3.839983 3.397195 2.156759 3.298205 4.937510 11 H 3.461224 2.968746 2.116769 3.259502 4.487273 12 C 2.490195 2.885578 2.518319 1.490257 3.467168 13 H 2.957252 3.446318 3.248267 2.114495 3.789700 14 H 3.399270 3.844010 3.302513 2.159116 4.317329 15 O 4.537388 4.531646 3.693058 3.709634 5.415514 16 C 2.991475 2.641204 2.174281 2.928430 3.775907 17 H 3.281449 2.651780 2.434322 3.632797 3.892980 18 C 2.642981 2.992018 2.919502 2.173813 3.279115 19 H 2.662165 3.297338 3.637316 2.429877 2.921706 20 O 4.516444 5.152827 4.811922 3.351663 5.121752 21 O 5.167262 4.522938 3.366668 4.844942 6.113395 22 C 4.184995 3.781083 2.824230 3.773818 5.093889 23 C 3.781355 4.177515 3.751514 2.824065 4.499274 6 7 8 9 10 6 H 0.000000 7 H 2.518098 0.000000 8 H 4.313212 4.881198 0.000000 9 C 3.469404 2.206917 3.508259 0.000000 10 H 4.315402 2.489911 4.171855 1.123507 0.000000 11 H 3.801807 2.596180 4.216410 1.126544 1.798888 12 C 3.979616 3.506620 2.207401 1.522296 2.183078 13 H 4.470837 4.207411 2.596182 2.167725 2.906590 14 H 4.941704 4.177142 2.491464 2.181055 2.299297 15 O 5.405780 4.078341 4.108616 3.333979 2.746906 16 C 3.272069 2.553771 3.670564 2.843516 2.905177 17 H 2.904921 2.509032 4.405863 3.528491 3.681701 18 C 3.778254 3.657223 2.562231 3.189129 3.404829 19 H 3.914538 4.408126 2.505316 4.061409 4.429524 20 O 6.104823 5.567659 3.093627 4.302407 4.139272 21 O 5.113897 3.089527 5.605346 3.481945 2.712949 22 C 4.489985 2.935278 4.463050 2.950632 2.429946 23 C 5.088593 4.434158 2.951644 3.467051 3.309801 11 12 13 14 15 11 H 0.000000 12 C 2.168215 0.000000 13 H 2.253651 1.126838 0.000000 14 H 2.895719 1.122629 1.798446 0.000000 15 O 4.377351 3.350332 4.400458 2.786934 0.000000 16 C 3.895885 3.204001 4.287728 3.436924 2.359942 17 H 4.450556 4.068043 5.082563 4.454799 3.343350 18 C 4.277170 2.838817 3.892027 2.912545 2.359200 19 H 5.083875 3.521484 4.443302 3.679186 3.340303 20 O 5.303231 3.443509 4.279007 2.672778 2.233199 21 O 4.308411 4.356122 5.360892 4.215364 2.232791 22 C 3.973087 3.500857 4.588956 3.366251 1.409273 23 C 4.554490 2.937758 3.967811 2.428864 1.409644 16 17 18 19 20 16 C 0.000000 17 H 1.091605 0.000000 18 C 1.409710 2.232202 0.000000 19 H 2.234444 2.691221 1.093738 0.000000 20 O 3.539433 4.535884 2.503975 2.935444 0.000000 21 O 2.503130 2.934300 3.537643 4.530810 4.436126 22 C 1.487589 2.249221 2.328646 3.343673 3.406148 23 C 2.330507 3.347076 1.487929 2.248316 1.220403 21 22 23 21 O 0.000000 22 C 1.220539 0.000000 23 C 3.406194 2.279575 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.317380 0.657922 -0.671885 2 6 0 2.296338 -0.739151 -0.647360 3 6 0 1.344763 -1.366914 0.154989 4 6 0 1.387771 1.344480 0.109280 5 1 0 2.939784 1.191430 -1.404584 6 1 0 2.900422 -1.316921 -1.361455 7 1 0 1.161514 -2.449972 0.064451 8 1 0 1.242794 2.429928 -0.013425 9 6 0 0.949208 -0.745125 1.449697 10 1 0 -0.065406 -1.109175 1.766387 11 1 0 1.672484 -1.113624 2.230839 12 6 0 0.980158 0.776664 1.425449 13 1 0 1.728599 1.138881 2.185973 14 1 0 -0.013997 1.189439 1.744147 15 8 0 -2.074627 0.023131 0.274272 16 6 0 -0.305345 -0.715142 -1.101926 17 1 0 0.047154 -1.365506 -1.904655 18 6 0 -0.288294 0.694422 -1.112886 19 1 0 0.069128 1.325490 -1.931583 20 8 0 -1.842733 2.237460 0.100639 21 8 0 -1.917391 -2.198028 0.109690 22 6 0 -1.442091 -1.128263 -0.235865 23 6 0 -1.407300 1.151029 -0.244976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194324 0.8819361 0.6764166 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7466090606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.523807 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388200 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274953 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= -1.409967 Diff=-0.135D+00 RMSDP= 0.295D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.371971 Diff= 0.380D-01 RMSDP= 0.121D-03. It= 6 PL= 0.669D-03 DiagD=F ESCF= -1.372338 Diff=-0.367D-03 RMSDP= 0.119D-03. It= 7 PL= 0.728D-04 DiagD=F ESCF= -1.372560 Diff=-0.221D-03 RMSDP= 0.177D-04. It= 8 PL= 0.281D-04 DiagD=F ESCF= -1.372465 Diff= 0.948D-04 RMSDP= 0.129D-04. It= 9 PL= 0.213D-04 DiagD=F ESCF= -1.372468 Diff=-0.264D-05 RMSDP= 0.216D-04. It= 10 PL= 0.947D-05 DiagD=F ESCF= -1.372473 Diff=-0.503D-05 RMSDP= 0.443D-05. It= 11 PL= 0.853D-05 DiagD=F ESCF= -1.372471 Diff= 0.201D-05 RMSDP= 0.336D-05. 3-point extrapolation. It= 12 PL= 0.610D-05 DiagD=F ESCF= -1.372471 Diff=-0.177D-06 RMSDP= 0.928D-05. It= 13 PL= 0.248D-04 DiagD=F ESCF= -1.372471 Diff=-0.674D-07 RMSDP= 0.382D-05. It= 14 PL= 0.640D-05 DiagD=F ESCF= -1.372471 Diff= 0.137D-06 RMSDP= 0.290D-05. It= 15 PL= 0.501D-05 DiagD=F ESCF= -1.372471 Diff=-0.131D-06 RMSDP= 0.928D-05. It= 16 PL= 0.699D-06 DiagD=F ESCF= -1.372472 Diff=-0.763D-06 RMSDP= 0.706D-07. It= 17 PL= 0.522D-06 DiagD=F ESCF= -1.372471 Diff= 0.584D-06 RMSDP= 0.517D-07. Energy= -0.050438371469 NIter= 18. Dipole moment= 2.066954 -0.024101 -0.713235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287341 0.000357726 -0.000426432 2 6 -0.000144256 0.000553220 -0.000601097 3 6 -0.000019370 -0.000442754 -0.000038251 4 6 0.000199487 -0.001462677 0.000474307 5 1 0.000005627 -0.000024716 -0.000180121 6 1 0.000032203 -0.000000318 -0.000070279 7 1 0.000010678 -0.000065994 0.000331696 8 1 0.000072543 -0.000064486 -0.000068299 9 6 0.000383898 0.000088828 0.000235579 10 1 0.000143025 0.000245902 -0.000571526 11 1 -0.000032439 -0.000130480 -0.000062740 12 6 0.000228704 0.000117803 0.001009855 13 1 -0.000186774 0.000101206 -0.000073824 14 1 -0.000028672 0.000106125 -0.000925033 15 8 -0.000257934 0.000194789 -0.000309425 16 6 -0.000392646 0.001284251 0.000072098 17 1 0.000292964 -0.000546050 0.000243494 18 6 0.000977814 0.000863280 -0.000412595 19 1 -0.000579458 -0.000402499 0.000686042 20 8 0.000136022 0.000318855 -0.000453553 21 8 0.000145479 -0.000178737 -0.000078526 22 6 -0.000428492 -0.000550859 0.000566408 23 6 -0.000271063 -0.000362415 0.000652221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462677 RMS 0.000444131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000761746 RMS 0.000238470 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 16 17 18 19 20 21 Eigenvalues --- -0.06977 -0.00092 0.01242 0.01393 0.01690 Eigenvalues --- 0.01774 0.02033 0.02103 0.02379 0.02514 Eigenvalues --- 0.02933 0.03258 0.03353 0.03713 0.04280 Eigenvalues --- 0.04388 0.04938 0.05055 0.05926 0.06364 Eigenvalues --- 0.06410 0.07646 0.08359 0.10127 0.10244 Eigenvalues --- 0.10405 0.11287 0.11475 0.12464 0.12838 Eigenvalues --- 0.13743 0.14300 0.14548 0.16914 0.18676 Eigenvalues --- 0.20328 0.22615 0.23259 0.25724 0.25841 Eigenvalues --- 0.27358 0.30160 0.32674 0.34043 0.35191 Eigenvalues --- 0.35786 0.35977 0.36718 0.37029 0.37901 Eigenvalues --- 0.39874 0.41374 0.42484 0.44023 0.44766 Eigenvalues --- 0.50173 0.52089 0.56765 0.69835 0.72680 Eigenvalues --- 0.84663 1.21319 1.229081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14221 -0.11801 0.00080 0.17742 -0.13616 R6 R7 R8 R9 R10 1 0.00210 0.19531 -0.01068 -0.02806 -0.00495 R11 R12 R13 R14 R15 1 -0.01016 -0.01183 0.00773 0.01331 0.09385 R16 R17 R18 R19 R20 1 0.00613 -0.01643 0.08367 0.00576 0.00407 R21 R22 R23 R24 R25 1 -0.00547 -0.16551 -0.00907 0.00337 0.01253 R26 R27 A1 A2 A3 1 -0.00727 -0.00436 0.05363 -0.05796 0.01421 A4 A5 A6 A7 A8 1 0.06197 -0.06223 0.01266 0.04982 0.00896 A9 A10 A11 A12 A13 1 0.02991 0.04640 -0.00802 0.02248 0.04907 A14 A15 A16 A17 A18 1 -0.06300 0.05978 0.01120 -0.02186 -0.04103 A19 A20 A21 A22 A23 1 0.05243 0.05357 -0.04410 0.04175 -0.04135 A24 A25 A26 A27 A28 1 -0.01425 -0.00190 0.05012 -0.00263 0.10501 A29 A30 A31 A32 A33 1 -0.02321 0.04044 0.07983 0.02233 -0.02469 A34 A35 A36 A37 A38 1 0.00617 0.04962 -0.05369 -0.03045 0.00678 A39 A40 A41 A42 A43 1 0.02367 -0.01483 0.02313 -0.01988 -0.02862 A44 A45 D1 D2 D3 1 0.01139 0.01715 -0.02045 0.06255 -0.08877 D4 D5 D6 D7 D8 1 -0.00577 -0.02664 -0.19973 0.03485 -0.13824 D9 D10 D11 D12 D13 1 -0.01441 0.24292 -0.09020 0.16713 -0.18502 D14 D15 D16 D17 D18 1 -0.18149 -0.23925 0.06553 0.06906 0.01129 D19 D20 D21 D22 D23 1 0.18720 0.13796 0.13248 0.01608 -0.03316 D24 D25 D26 D27 D28 1 -0.03863 -0.12971 -0.08628 -0.03249 0.02896 D29 D30 D31 D32 D33 1 0.07919 0.11333 -0.06347 -0.01324 0.02090 D34 D35 D36 D37 D38 1 -0.04081 0.00941 0.04355 -0.01413 -0.04634 D39 D40 D41 D42 D43 1 -0.02390 0.06902 -0.02067 0.03688 0.01941 D44 D45 D46 D47 D48 1 0.04880 0.03242 -0.00017 -0.05606 -0.05745 D49 D50 D51 D52 D53 1 0.01507 0.03446 0.04498 0.05794 0.20192 D54 D55 D56 D57 D58 1 -0.17776 -0.03378 -0.22991 -0.20726 -0.20547 D59 D60 D61 D62 D63 1 0.03371 0.05637 0.05816 -0.00822 0.00098 D64 D65 D66 D67 1 -0.01248 0.16138 0.17058 0.15712 RFO step: Lambda0=3.513949440D-08 Lambda=-9.17561497D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.02761555 RMS(Int)= 0.00058199 Iteration 2 RMS(Cart)= 0.00072091 RMS(Int)= 0.00018270 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 -0.00045 0.00000 0.00130 0.00136 2.64215 R2 2.63598 -0.00069 0.00000 0.00050 0.00058 2.63656 R3 2.07772 -0.00002 0.00000 0.00024 0.00024 2.07796 R4 5.03076 -0.00026 0.00000 0.07710 0.07698 5.10774 R5 2.63435 0.00004 0.00000 -0.00045 -0.00053 2.63382 R6 2.07755 0.00002 0.00000 0.00003 0.00003 2.07758 R7 5.01114 -0.00042 0.00000 0.02409 0.02436 5.03550 R8 2.08281 0.00001 0.00000 0.00035 0.00035 2.08316 R9 2.81522 0.00004 0.00000 -0.00020 -0.00023 2.81499 R10 2.08237 -0.00005 0.00000 -0.00098 -0.00098 2.08139 R11 2.81618 -0.00031 0.00000 0.00284 0.00287 2.81905 R12 2.12312 0.00015 0.00000 0.00235 0.00233 2.12545 R13 2.12886 -0.00001 0.00000 -0.00161 -0.00161 2.12725 R14 2.87672 -0.00015 0.00000 0.00163 0.00171 2.87843 R15 4.59193 -0.00018 0.00000 -0.10357 -0.10349 4.48844 R16 2.12941 0.00000 0.00000 -0.00126 -0.00126 2.12815 R17 2.12146 0.00074 0.00000 -0.00332 -0.00331 2.11815 R18 4.58989 -0.00028 0.00000 -0.11730 -0.11752 4.47236 R19 2.66314 0.00034 0.00000 0.00165 0.00165 2.66479 R20 2.66384 0.00023 0.00000 -0.00132 -0.00135 2.66249 R21 2.06284 0.00061 0.00000 -0.00270 -0.00276 2.06008 R22 2.66397 0.00001 0.00000 0.00012 0.00000 2.66397 R23 2.81114 0.00026 0.00000 -0.00176 -0.00168 2.80946 R24 2.06687 -0.00076 0.00000 0.00475 0.00478 2.07165 R25 2.81178 -0.00001 0.00000 0.00210 0.00200 2.81378 R26 2.30623 0.00029 0.00000 -0.00012 -0.00012 2.30611 R27 2.30648 0.00011 0.00000 -0.00058 -0.00058 2.30590 A1 2.06258 -0.00015 0.00000 0.00342 0.00341 2.06599 A2 2.10055 0.00006 0.00000 -0.00152 -0.00153 2.09902 A3 2.10787 0.00009 0.00000 -0.00145 -0.00145 2.10642 A4 2.06074 -0.00007 0.00000 0.00100 0.00100 2.06174 A5 2.10102 0.00005 0.00000 -0.00097 -0.00096 2.10005 A6 2.10860 0.00001 0.00000 0.00012 0.00012 2.10872 A7 2.10449 0.00005 0.00000 -0.00362 -0.00361 2.10088 A8 2.08690 0.00003 0.00000 0.00126 0.00125 2.08815 A9 2.02348 -0.00003 0.00000 0.00057 0.00058 2.02406 A10 2.10615 -0.00042 0.00000 0.00511 0.00511 2.11126 A11 2.08213 0.00075 0.00000 -0.00845 -0.00843 2.07370 A12 2.02381 -0.00027 0.00000 0.00088 0.00084 2.02465 A13 1.92785 -0.00009 0.00000 0.00672 0.00643 1.93427 A14 1.87090 -0.00006 0.00000 0.00579 0.00583 1.87673 A15 1.98013 0.00016 0.00000 -0.00368 -0.00361 1.97652 A16 1.85288 0.00009 0.00000 0.00086 0.00099 1.85387 A17 1.92492 -0.00014 0.00000 -0.01569 -0.01568 1.90924 A18 1.90180 0.00004 0.00000 0.00706 0.00701 1.90881 A19 1.85659 0.00017 0.00000 0.02151 0.02077 1.87736 A20 1.98288 -0.00055 0.00000 0.00709 0.00697 1.98985 A21 1.86704 0.00029 0.00000 0.00116 0.00118 1.86822 A22 1.93141 0.00004 0.00000 -0.01731 -0.01705 1.91435 A23 1.90085 0.00015 0.00000 -0.00130 -0.00122 1.89963 A24 1.92308 0.00021 0.00000 -0.00144 -0.00172 1.92136 A25 1.85292 -0.00011 0.00000 0.01265 0.01268 1.86560 A26 1.84387 0.00030 0.00000 0.02852 0.02816 1.87203 A27 1.88378 -0.00011 0.00000 0.00012 -0.00035 1.88342 A28 2.19704 0.00010 0.00000 -0.00194 -0.00195 2.19508 A29 2.10531 -0.00047 0.00000 0.00667 0.00687 2.11218 A30 1.86654 0.00040 0.00000 -0.00160 -0.00178 1.86476 A31 2.19777 0.00020 0.00000 0.00219 0.00225 2.20002 A32 1.86838 -0.00032 0.00000 0.00169 0.00163 1.87001 A33 2.10055 0.00011 0.00000 -0.01006 -0.01010 2.09045 A34 1.52037 0.00031 0.00000 -0.06842 -0.06829 1.45208 A35 1.61542 -0.00011 0.00000 0.01505 0.01475 1.63017 A36 1.56502 -0.00003 0.00000 0.04144 0.04148 1.60650 A37 1.90375 -0.00028 0.00000 0.00098 0.00091 1.90465 A38 2.02508 0.00020 0.00000 -0.00076 -0.00025 2.02482 A39 2.35436 0.00008 0.00000 -0.00022 -0.00066 2.35370 A40 1.55335 -0.00008 0.00000 0.00486 0.00449 1.55784 A41 1.62195 -0.00024 0.00000 0.00397 0.00381 1.62576 A42 1.52945 0.00038 0.00000 0.00321 0.00351 1.53297 A43 1.90217 0.00031 0.00000 -0.00184 -0.00192 1.90026 A44 2.02536 0.00006 0.00000 -0.00304 -0.00293 2.02243 A45 2.35563 -0.00037 0.00000 0.00497 0.00485 2.36048 D1 0.00231 0.00019 0.00000 0.00367 0.00361 0.00592 D2 2.97392 0.00009 0.00000 0.00466 0.00464 2.97856 D3 -2.97350 0.00023 0.00000 0.00078 0.00078 -2.97272 D4 -0.00189 0.00013 0.00000 0.00177 0.00181 -0.00008 D5 -2.94701 0.00009 0.00000 -0.01012 -0.01004 -2.95705 D6 0.60658 -0.00001 0.00000 -0.00348 -0.00342 0.60316 D7 0.02808 0.00006 0.00000 -0.00722 -0.00720 0.02088 D8 -2.70152 -0.00004 0.00000 -0.00059 -0.00058 -2.70210 D9 2.93865 0.00002 0.00000 0.00394 0.00398 2.94263 D10 -0.60722 0.00014 0.00000 -0.00096 -0.00088 -0.60809 D11 -0.03219 0.00012 0.00000 0.00306 0.00305 -0.02914 D12 2.70513 0.00024 0.00000 -0.00184 -0.00180 2.70332 D13 2.74649 -0.00036 0.00000 -0.02678 -0.02690 2.71959 D14 -1.52535 -0.00033 0.00000 -0.01905 -0.01904 -1.54439 D15 0.57492 -0.00022 0.00000 -0.00852 -0.00849 0.56642 D16 -0.78120 -0.00023 0.00000 -0.03242 -0.03250 -0.81371 D17 1.23014 -0.00019 0.00000 -0.02469 -0.02465 1.20549 D18 -2.95278 -0.00009 0.00000 -0.01416 -0.01410 -2.96688 D19 -0.58649 -0.00005 0.00000 -0.00564 -0.00565 -0.59215 D20 1.51163 0.00001 0.00000 -0.00216 -0.00209 1.50954 D21 -2.76049 0.00006 0.00000 0.00459 0.00480 -2.75569 D22 2.94820 -0.00009 0.00000 -0.00042 -0.00048 2.94771 D23 -1.23686 -0.00004 0.00000 0.00306 0.00307 -1.23379 D24 0.77420 0.00002 0.00000 0.00981 0.00997 0.78417 D25 -0.73393 -0.00027 0.00000 0.04473 0.04497 -0.68897 D26 -2.75656 -0.00020 0.00000 0.03404 0.03424 -2.72232 D27 1.46892 -0.00023 0.00000 0.03338 0.03354 1.50247 D28 0.00903 0.00000 0.00000 0.01212 0.01211 0.02114 D29 -2.06988 -0.00013 0.00000 0.00705 0.00701 -2.06286 D30 2.18751 -0.00020 0.00000 -0.00663 -0.00660 2.18091 D31 -2.16413 0.00011 0.00000 0.01825 0.01839 -2.14574 D32 2.04016 -0.00001 0.00000 0.01318 0.01328 2.05344 D33 0.01435 -0.00009 0.00000 -0.00050 -0.00033 0.01402 D34 2.09171 0.00005 0.00000 0.02196 0.02202 2.11373 D35 0.01280 -0.00007 0.00000 0.01689 0.01692 0.02973 D36 -2.01300 -0.00015 0.00000 0.00321 0.00331 -2.00969 D37 -1.84216 -0.00011 0.00000 -0.05309 -0.05324 -1.89540 D38 0.05999 -0.00038 0.00000 -0.05472 -0.05516 0.00483 D39 2.41500 -0.00030 0.00000 -0.05202 -0.05107 2.36393 D40 0.75608 -0.00055 0.00000 0.03570 0.03581 0.79188 D41 -1.45159 -0.00002 0.00000 0.04031 0.04045 -1.41115 D42 2.77596 -0.00024 0.00000 0.03542 0.03555 2.81151 D43 1.81662 -0.00012 0.00000 -0.04128 -0.04166 1.77496 D44 -0.08511 -0.00043 0.00000 -0.03967 -0.03998 -0.12509 D45 -2.43991 -0.00008 0.00000 -0.04472 -0.04495 -2.48486 D46 1.61770 -0.00005 0.00000 0.03059 0.03042 1.64812 D47 0.01709 -0.00006 0.00000 0.03826 0.03835 0.05544 D48 -3.12578 0.00005 0.00000 0.04330 0.04329 -3.08248 D49 -1.63103 0.00028 0.00000 -0.04464 -0.04433 -1.67537 D50 -0.01214 0.00000 0.00000 -0.03877 -0.03877 -0.05091 D51 3.13592 -0.00010 0.00000 -0.05073 -0.05055 3.08537 D52 0.01367 -0.00016 0.00000 0.02285 0.02294 0.03661 D53 2.64966 -0.00018 0.00000 0.00742 0.00753 2.65719 D54 -2.62810 -0.00008 0.00000 0.01451 0.01450 -2.61360 D55 0.00789 -0.00009 0.00000 -0.00092 -0.00092 0.00697 D56 2.06128 -0.00029 0.00000 0.03928 0.03918 2.10046 D57 -2.68906 0.00000 0.00000 -0.02793 -0.02803 -2.71709 D58 0.45414 -0.00014 0.00000 -0.03432 -0.03430 0.41985 D59 -1.54850 -0.00019 0.00000 0.04430 0.04426 -1.50424 D60 -0.01566 0.00010 0.00000 -0.02292 -0.02295 -0.03860 D61 3.12755 -0.00005 0.00000 -0.02930 -0.02922 3.09833 D62 1.57225 -0.00009 0.00000 0.03087 0.03044 1.60269 D63 0.00231 0.00006 0.00000 0.02445 0.02448 0.02680 D64 3.13570 0.00019 0.00000 0.03959 0.03949 -3.10800 D65 -2.04117 -0.00006 0.00000 0.02046 0.02017 -2.02100 D66 2.67208 0.00009 0.00000 0.01405 0.01422 2.68629 D67 -0.47772 0.00022 0.00000 0.02919 0.02922 -0.44851 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.118490 0.001800 NO RMS Displacement 0.027523 0.001200 NO Predicted change in Energy=-4.523093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263298 0.678467 0.341444 2 6 0 1.255945 -0.719203 0.377945 3 6 0 0.067265 -1.378339 0.069487 4 6 0 0.081132 1.339167 0.005942 5 1 0 2.211266 1.229966 0.421131 6 1 0 2.197345 -1.276604 0.486442 7 1 0 0.061224 -2.468015 -0.097164 8 1 0 0.076252 2.420264 -0.204629 9 6 0 -1.235124 -0.771272 0.462232 10 1 0 -2.065761 -1.145293 -0.197458 11 1 0 -1.475249 -1.127624 1.502682 12 6 0 -1.219244 0.751697 0.441021 13 1 0 -1.421549 1.132039 1.481536 14 1 0 -2.044730 1.136198 -0.212506 15 8 0 -2.060292 -0.165781 -2.621739 16 6 0 0.132878 -0.797227 -2.018364 17 1 0 1.017844 -1.411876 -2.184081 18 6 0 0.090664 0.611533 -2.048326 19 1 0 0.931850 1.277561 -2.273304 20 8 0 -1.865335 2.055838 -2.660772 21 8 0 -1.724643 -2.373270 -2.587659 22 6 0 -1.217975 -1.277147 -2.412264 23 6 0 -1.288922 1.000828 -2.451160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398166 0.000000 3 C 2.394766 1.393759 0.000000 4 C 1.395207 2.399053 2.718283 0.000000 5 H 1.099611 2.171121 3.394650 2.172966 0.000000 6 H 2.171583 1.099410 2.172888 3.398749 2.507459 7 H 3.396720 2.170582 1.102363 3.808630 4.308872 8 H 2.177414 3.404015 3.808490 1.101424 2.523227 9 C 2.891098 2.493038 1.489629 2.528771 3.985505 10 H 3.833947 3.397994 2.162260 3.289842 4.931274 11 H 3.479953 2.981821 2.120437 3.278355 4.507591 12 C 2.485617 2.879945 2.515987 1.491775 3.463746 13 H 2.951938 3.437148 3.242291 2.116207 3.785683 14 H 3.385177 3.832179 3.295897 2.146673 4.303928 15 O 4.532048 4.505753 3.638611 3.708810 5.427097 16 C 3.004034 2.647577 2.168206 2.943581 3.792142 17 H 3.287561 2.664670 2.446078 3.638937 3.897526 18 C 2.662809 3.002587 2.906074 2.179348 3.313251 19 H 2.702902 3.334850 3.645542 2.433614 2.983144 20 O 4.549593 5.164982 4.794041 3.378419 5.176762 21 O 5.178855 4.518257 3.355778 4.875425 6.125970 22 C 4.190949 3.770523 2.796635 3.792162 5.106215 23 C 3.796891 4.175965 3.722007 2.833526 4.533638 6 7 8 9 10 6 H 0.000000 7 H 2.514572 0.000000 8 H 4.317806 4.889483 0.000000 9 C 3.469552 2.207347 3.514301 0.000000 10 H 4.319611 2.506734 4.159503 1.124740 0.000000 11 H 3.813514 2.591699 4.231970 1.125692 1.799859 12 C 3.973556 3.506535 2.208911 1.523200 2.173204 13 H 4.459616 4.201346 2.597322 2.167102 2.901771 14 H 4.930045 4.175967 2.479405 2.179260 2.281638 15 O 5.387225 4.021765 4.134594 3.249369 2.614692 16 C 3.281141 2.547093 3.693926 2.832925 2.875910 17 H 2.922536 2.527010 4.414761 3.534008 3.677820 18 C 3.798450 3.645754 2.582815 3.157969 3.341005 19 H 3.967548 4.418475 2.513410 4.046808 4.377788 20 O 6.124990 5.545176 3.152016 4.259446 4.044172 21 O 5.102428 3.066083 5.648010 3.479635 2.708754 22 C 4.479611 2.900726 4.496612 2.918721 2.375182 23 C 5.096103 4.404210 2.987540 3.410438 3.207567 11 12 13 14 15 11 H 0.000000 12 C 2.173594 0.000000 13 H 2.260400 1.126171 0.000000 14 H 2.896734 1.120877 1.805035 0.000000 15 O 4.275309 3.305999 4.350770 2.738576 0.000000 16 C 3.884971 3.205616 4.288078 3.426548 2.360674 17 H 4.459656 4.071458 5.085164 4.445127 3.349510 18 C 4.252812 2.816443 3.875261 2.864510 2.357887 19 H 5.083021 3.503041 4.433789 3.623107 3.340293 20 O 5.255564 3.426272 4.267209 2.621437 2.230499 21 O 4.283074 4.381067 5.379351 4.249726 2.233121 22 C 3.926238 3.501063 4.583372 3.368485 1.410146 23 C 4.494206 2.903727 3.937119 2.366673 1.408931 16 17 18 19 20 16 C 0.000000 17 H 1.090147 0.000000 18 C 1.409710 2.229860 0.000000 19 H 2.237877 2.692290 1.096268 0.000000 20 O 3.541966 4.534865 2.507397 2.929179 0.000000 21 O 2.501678 2.934006 3.534864 4.525963 4.431945 22 C 1.486703 2.251468 2.326391 3.341794 3.404353 23 C 2.332773 3.348677 1.488987 2.245004 1.220342 21 22 23 21 O 0.000000 22 C 1.220230 0.000000 23 C 3.404853 2.279411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.349781 0.601354 -0.664720 2 6 0 2.289910 -0.794301 -0.606158 3 6 0 1.304153 -1.376956 0.188425 4 6 0 1.426308 1.336387 0.079273 5 1 0 3.003092 1.097818 -1.396741 6 1 0 2.895169 -1.405094 -1.291210 7 1 0 1.099619 -2.457991 0.119633 8 1 0 1.319072 2.423086 -0.064670 9 6 0 0.895515 -0.715305 1.458948 10 1 0 -0.146985 -1.020006 1.751165 11 1 0 1.573991 -1.095606 2.272720 12 6 0 0.980364 0.804375 1.399685 13 1 0 1.725883 1.157182 2.166489 14 1 0 -0.007975 1.256101 1.674451 15 8 0 -2.043341 0.044799 0.299740 16 6 0 -0.309331 -0.725112 -1.104977 17 1 0 0.037778 -1.380082 -1.904320 18 6 0 -0.272539 0.684040 -1.119860 19 1 0 0.078972 1.311551 -1.947188 20 8 0 -1.825468 2.252671 0.069615 21 8 0 -1.953513 -2.177336 0.097564 22 6 0 -1.448237 -1.117114 -0.233477 23 6 0 -1.382597 1.161294 -0.249755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231316 0.8854673 0.6775391 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.2773306825 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.608635 Diff= 0.827D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.364489 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.261687 Diff=-0.897D+00 RMSDP= 0.241D-02. It= 4 PL= 0.417D-02 DiagD=F ESCF= -1.400075 Diff=-0.138D+00 RMSDP= 0.305D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.361316 Diff= 0.388D-01 RMSDP= 0.127D-03. It= 6 PL= 0.769D-03 DiagD=F ESCF= -1.361718 Diff=-0.402D-03 RMSDP= 0.128D-03. It= 7 PL= 0.183D-03 DiagD=F ESCF= -1.361974 Diff=-0.256D-03 RMSDP= 0.156D-04. It= 8 PL= 0.848D-04 DiagD=F ESCF= -1.361856 Diff= 0.117D-03 RMSDP= 0.107D-04. It= 9 PL= 0.611D-04 DiagD=F ESCF= -1.361858 Diff=-0.194D-05 RMSDP= 0.191D-04. It= 10 PL= 0.109D-04 DiagD=F ESCF= -1.361862 Diff=-0.397D-05 RMSDP= 0.284D-05. It= 11 PL= 0.739D-05 DiagD=F ESCF= -1.361860 Diff= 0.196D-05 RMSDP= 0.212D-05. It= 12 PL= 0.448D-05 DiagD=F ESCF= -1.361860 Diff=-0.713D-07 RMSDP= 0.468D-05. It= 13 PL= 0.779D-06 DiagD=F ESCF= -1.361861 Diff=-0.216D-06 RMSDP= 0.457D-06. It= 14 PL= 0.916D-06 DiagD=F ESCF= -1.361860 Diff= 0.127D-06 RMSDP= 0.347D-06. 3-point extrapolation. It= 15 PL= 0.622D-06 DiagD=F ESCF= -1.361860 Diff=-0.191D-08 RMSDP= 0.780D-06. It= 16 PL= 0.222D-05 DiagD=F ESCF= -1.361860 Diff=-0.110D-08 RMSDP= 0.413D-06. It= 17 PL= 0.678D-06 DiagD=F ESCF= -1.361860 Diff= 0.213D-08 RMSDP= 0.313D-06. It= 18 PL= 0.513D-06 DiagD=F ESCF= -1.361860 Diff=-0.147D-08 RMSDP= 0.100D-05. It= 19 PL= 0.937D-07 DiagD=F ESCF= -1.361860 Diff=-0.885D-08 RMSDP= 0.180D-07. Energy= -0.050048430519 NIter= 20. Dipole moment= 2.067110 -0.051127 -0.711569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046211 0.000596450 -0.001400356 2 6 -0.000110465 0.002182565 -0.001025568 3 6 -0.000296826 -0.001596450 0.000119987 4 6 0.000151455 -0.005355350 0.001678400 5 1 0.000052519 -0.000094022 -0.000200930 6 1 0.000031772 -0.000010719 -0.000105486 7 1 -0.000199864 -0.000144224 0.000324714 8 1 0.000323245 -0.000335696 -0.000626961 9 6 0.000020674 0.001940112 -0.000920329 10 1 0.000590373 -0.000927542 0.000581870 11 1 0.000287468 0.000165173 0.000092963 12 6 0.001461211 0.000822966 0.001497652 13 1 -0.000608341 0.000396730 -0.000211873 14 1 -0.002432507 0.000453733 0.000333620 15 8 -0.000106648 -0.001202926 -0.001865336 16 6 -0.001067062 0.003438340 0.001329017 17 1 0.000844916 -0.001310003 0.000248716 18 6 0.002721804 0.004260713 -0.001739071 19 1 -0.001346668 -0.001741711 0.001669367 20 8 0.000416970 0.000904446 0.000217715 21 8 -0.000288964 -0.000784073 0.000157081 22 6 -0.000983399 -0.000607721 -0.000240592 23 6 0.000584547 -0.001050791 0.000085400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355350 RMS 0.001342095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002661609 RMS 0.000788516 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 15 16 17 18 19 20 21 22 Eigenvalues --- -0.07033 0.00224 0.00841 0.01313 0.01398 Eigenvalues --- 0.01764 0.01995 0.02095 0.02224 0.02523 Eigenvalues --- 0.02928 0.03142 0.03265 0.03676 0.04204 Eigenvalues --- 0.04339 0.04825 0.05023 0.05936 0.06366 Eigenvalues --- 0.06412 0.07633 0.08446 0.10090 0.10286 Eigenvalues --- 0.10385 0.11286 0.11481 0.12072 0.12865 Eigenvalues --- 0.13773 0.14381 0.14676 0.17116 0.18728 Eigenvalues --- 0.20271 0.22688 0.23245 0.25613 0.25874 Eigenvalues --- 0.27533 0.30168 0.32683 0.34050 0.35202 Eigenvalues --- 0.35778 0.35927 0.36718 0.37001 0.37773 Eigenvalues --- 0.40033 0.41273 0.42467 0.44016 0.44781 Eigenvalues --- 0.49772 0.52158 0.56727 0.69769 0.72681 Eigenvalues --- 0.84611 1.21211 1.229181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14231 -0.11819 0.00079 0.13362 -0.13611 R6 R7 R8 R9 R10 1 0.00214 0.17827 -0.01044 -0.02788 -0.00454 R11 R12 R13 R14 R15 1 -0.01096 -0.00978 0.00717 0.01324 0.07174 R16 R17 R18 R19 R20 1 0.00539 -0.01551 0.06169 0.00636 0.00340 R21 R22 R23 R24 R25 1 -0.00535 -0.16490 -0.00829 0.00264 0.01150 R26 R27 A1 A2 A3 1 -0.00713 -0.00443 0.05408 -0.05778 0.01331 A4 A5 A6 A7 A8 1 0.06221 -0.06196 0.01214 0.04861 0.01153 A9 A10 A11 A12 A13 1 0.02892 0.04553 -0.00300 0.02224 0.04472 A14 A15 A16 A17 A18 1 -0.06146 0.05980 0.01274 -0.02120 -0.03925 A19 A20 A21 A22 A23 1 0.06131 0.05390 -0.04008 0.03869 -0.03802 A24 A25 A26 A27 A28 1 -0.01681 -0.00249 0.06277 -0.00223 0.10291 A29 A30 A31 A32 A33 1 -0.02385 0.03870 0.08161 0.02405 -0.02058 A34 A35 A36 A37 A38 1 0.01951 0.04405 -0.05976 -0.02880 0.00567 A39 A40 A41 A42 A43 1 0.02314 -0.01858 0.02185 -0.01717 -0.02829 A44 A45 D1 D2 D3 1 0.01213 0.01624 -0.01958 0.06375 -0.08716 D4 D5 D6 D7 D8 1 -0.00383 -0.02797 -0.20832 0.03304 -0.14731 D9 D10 D11 D12 D13 1 -0.00461 0.24987 -0.08092 0.17356 -0.19156 D14 D15 D16 D17 D18 1 -0.18775 -0.24203 0.05681 0.06062 0.00634 D19 D20 D21 D22 D23 1 0.19897 0.15653 0.15159 0.02149 -0.02095 D24 D25 D26 D27 D28 1 -0.02589 -0.13262 -0.08993 -0.03975 0.02310 D29 D30 D31 D32 D33 1 0.06609 0.10078 -0.06197 -0.01898 0.01572 D34 D35 D36 D37 D38 1 -0.04326 -0.00027 0.03443 -0.00637 -0.03961 D39 D40 D41 D42 D43 1 -0.01862 0.06125 -0.02348 0.03239 0.02796 D44 D45 D46 D47 D48 1 0.05718 0.04157 -0.00560 -0.06242 -0.06370 D49 D50 D51 D52 D53 1 0.02439 0.04098 0.05296 0.04060 0.19634 D54 D55 D56 D57 D58 1 -0.18914 -0.03341 -0.23389 -0.19881 -0.19729 D59 D60 D61 D62 D63 1 0.02465 0.05973 0.06126 -0.01680 -0.00301 D64 D65 D66 D67 1 -0.01824 0.16244 0.17624 0.16100 RFO step: Lambda0=1.301519905D-06 Lambda=-8.51682977D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.02947760 RMS(Int)= 0.00053845 Iteration 2 RMS(Cart)= 0.00064051 RMS(Int)= 0.00017916 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64215 -0.00203 0.00000 -0.00260 -0.00253 2.63962 R2 2.63656 -0.00148 0.00000 -0.00185 -0.00182 2.63474 R3 2.07796 -0.00002 0.00000 -0.00017 -0.00017 2.07779 R4 5.10774 -0.00052 0.00000 -0.12238 -0.12239 4.98535 R5 2.63382 0.00043 0.00000 0.00175 0.00171 2.63553 R6 2.07758 0.00002 0.00000 0.00005 0.00005 2.07763 R7 5.03550 -0.00135 0.00000 -0.03913 -0.03892 4.99657 R8 2.08316 0.00009 0.00000 0.00004 0.00004 2.08320 R9 2.81499 -0.00003 0.00000 0.00109 0.00108 2.81608 R10 2.08139 -0.00021 0.00000 0.00140 0.00140 2.08279 R11 2.81905 -0.00081 0.00000 -0.00415 -0.00415 2.81489 R12 2.12545 -0.00006 0.00000 -0.00002 -0.00010 2.12535 R13 2.12725 -0.00003 0.00000 0.00040 0.00040 2.12765 R14 2.87843 -0.00080 0.00000 -0.00221 -0.00223 2.87620 R15 4.48844 0.00112 0.00000 0.05478 0.05473 4.54317 R16 2.12815 0.00005 0.00000 -0.00022 -0.00022 2.12794 R17 2.11815 0.00204 0.00000 0.00548 0.00547 2.12362 R18 4.47236 0.00079 0.00000 0.06460 0.06448 4.53684 R19 2.66479 -0.00018 0.00000 -0.00099 -0.00100 2.66379 R20 2.66249 0.00162 0.00000 0.00156 0.00157 2.66407 R21 2.06008 0.00168 0.00000 0.00338 0.00333 2.06341 R22 2.66397 0.00034 0.00000 0.00185 0.00179 2.66576 R23 2.80946 0.00122 0.00000 0.00249 0.00255 2.81201 R24 2.07165 -0.00231 0.00000 -0.00650 -0.00650 2.06515 R25 2.81378 -0.00032 0.00000 -0.00180 -0.00180 2.81198 R26 2.30611 0.00055 0.00000 0.00038 0.00038 2.30649 R27 2.30590 0.00080 0.00000 0.00051 0.00051 2.30641 A1 2.06599 -0.00061 0.00000 -0.00320 -0.00325 2.06274 A2 2.09902 0.00015 0.00000 0.00222 0.00223 2.10126 A3 2.10642 0.00047 0.00000 0.00023 0.00024 2.10666 A4 2.06174 -0.00033 0.00000 -0.00084 -0.00085 2.06089 A5 2.10005 0.00023 0.00000 0.00135 0.00136 2.10141 A6 2.10872 0.00004 0.00000 -0.00076 -0.00075 2.10797 A7 2.10088 0.00026 0.00000 0.00043 0.00046 2.10134 A8 2.08815 0.00001 0.00000 0.00214 0.00209 2.09024 A9 2.02406 -0.00016 0.00000 -0.00334 -0.00332 2.02074 A10 2.11126 -0.00160 0.00000 -0.00742 -0.00744 2.10383 A11 2.07370 0.00266 0.00000 0.01539 0.01537 2.08907 A12 2.02465 -0.00088 0.00000 -0.00276 -0.00280 2.02185 A13 1.93427 -0.00089 0.00000 -0.01145 -0.01151 1.92276 A14 1.87673 -0.00046 0.00000 -0.00204 -0.00201 1.87472 A15 1.97652 0.00097 0.00000 0.00358 0.00357 1.98009 A16 1.85387 0.00042 0.00000 0.00165 0.00173 1.85560 A17 1.90924 0.00019 0.00000 0.00997 0.00988 1.91912 A18 1.90881 -0.00027 0.00000 -0.00202 -0.00198 1.90683 A19 1.87736 0.00006 0.00000 -0.00616 -0.00697 1.87038 A20 1.98985 -0.00236 0.00000 -0.00671 -0.00682 1.98303 A21 1.86822 0.00107 0.00000 0.00564 0.00571 1.87393 A22 1.91435 0.00105 0.00000 0.00719 0.00730 1.92165 A23 1.89963 0.00060 0.00000 0.00661 0.00671 1.90634 A24 1.92136 0.00054 0.00000 -0.00225 -0.00244 1.91892 A25 1.86560 -0.00083 0.00000 -0.01066 -0.01060 1.85500 A26 1.87203 -0.00031 0.00000 -0.00476 -0.00539 1.86664 A27 1.88342 -0.00021 0.00000 0.00044 -0.00006 1.88337 A28 2.19508 0.00013 0.00000 0.00005 0.00000 2.19508 A29 2.11218 -0.00156 0.00000 -0.00930 -0.00917 2.10301 A30 1.86476 0.00144 0.00000 0.00136 0.00118 1.86594 A31 2.20002 0.00039 0.00000 0.00087 0.00076 2.20077 A32 1.87001 -0.00135 0.00000 -0.00169 -0.00179 1.86822 A33 2.09045 0.00098 0.00000 0.01270 0.01265 2.10310 A34 1.45208 0.00073 0.00000 0.07434 0.07432 1.52640 A35 1.63017 -0.00003 0.00000 -0.01743 -0.01775 1.61242 A36 1.60650 -0.00032 0.00000 -0.04095 -0.04094 1.56556 A37 1.90465 -0.00088 0.00000 -0.00028 -0.00037 1.90429 A38 2.02482 0.00039 0.00000 0.00094 0.00149 2.02631 A39 2.35370 0.00049 0.00000 -0.00065 -0.00111 2.35259 A40 1.55784 -0.00011 0.00000 -0.00764 -0.00779 1.55005 A41 1.62576 0.00003 0.00000 -0.00767 -0.00790 1.61786 A42 1.53297 0.00017 0.00000 0.00423 0.00447 1.53744 A43 1.90026 0.00103 0.00000 0.00270 0.00259 1.90284 A44 2.02243 0.00049 0.00000 0.00310 0.00321 2.02564 A45 2.36048 -0.00152 0.00000 -0.00573 -0.00579 2.35469 D1 0.00592 0.00085 0.00000 -0.00181 -0.00190 0.00403 D2 2.97856 0.00045 0.00000 -0.00353 -0.00357 2.97499 D3 -2.97272 0.00075 0.00000 0.00334 0.00331 -2.96941 D4 -0.00008 0.00034 0.00000 0.00163 0.00163 0.00155 D5 -2.95705 0.00039 0.00000 0.00490 0.00494 -2.95211 D6 0.60316 0.00011 0.00000 -0.00868 -0.00868 0.59449 D7 0.02088 0.00047 0.00000 -0.00009 -0.00009 0.02079 D8 -2.70210 0.00019 0.00000 -0.01367 -0.01370 -2.71580 D9 2.94263 -0.00001 0.00000 0.01059 0.01061 2.95323 D10 -0.60809 0.00024 0.00000 0.00767 0.00771 -0.60038 D11 -0.02914 0.00038 0.00000 0.01210 0.01208 -0.01707 D12 2.70332 0.00062 0.00000 0.00918 0.00918 2.71250 D13 2.71959 -0.00025 0.00000 0.01183 0.01167 2.73126 D14 -1.54439 -0.00048 0.00000 0.00653 0.00652 -1.53787 D15 0.56642 -0.00053 0.00000 0.00482 0.00489 0.57131 D16 -0.81371 0.00008 0.00000 0.00982 0.00969 -0.80402 D17 1.20549 -0.00015 0.00000 0.00452 0.00455 1.21004 D18 -2.96688 -0.00020 0.00000 0.00282 0.00291 -2.96397 D19 -0.59215 -0.00032 0.00000 0.02002 0.02003 -0.57212 D20 1.50954 -0.00027 0.00000 0.02812 0.02820 1.53774 D21 -2.75569 -0.00012 0.00000 0.02230 0.02257 -2.73312 D22 2.94771 -0.00036 0.00000 0.00849 0.00839 2.95611 D23 -1.23379 -0.00031 0.00000 0.01659 0.01656 -1.21722 D24 0.78417 -0.00017 0.00000 0.01077 0.01093 0.79511 D25 -0.68897 -0.00153 0.00000 -0.03919 -0.03907 -0.72804 D26 -2.72232 -0.00076 0.00000 -0.03183 -0.03180 -2.75411 D27 1.50247 -0.00078 0.00000 -0.03550 -0.03557 1.46689 D28 0.02114 0.00001 0.00000 -0.01900 -0.01899 0.00215 D29 -2.06286 -0.00025 0.00000 -0.02650 -0.02655 -2.08941 D30 2.18091 0.00009 0.00000 -0.01621 -0.01627 2.16463 D31 -2.14574 0.00034 0.00000 -0.01421 -0.01405 -2.15979 D32 2.05344 0.00007 0.00000 -0.02171 -0.02161 2.03183 D33 0.01402 0.00041 0.00000 -0.01141 -0.01133 0.00269 D34 2.11373 -0.00013 0.00000 -0.02066 -0.02060 2.09314 D35 0.02973 -0.00039 0.00000 -0.02816 -0.02815 0.00158 D36 -2.00969 -0.00006 0.00000 -0.01787 -0.01788 -2.02756 D37 -1.89540 -0.00002 0.00000 0.05259 0.05250 -1.84290 D38 0.00483 -0.00089 0.00000 0.05579 0.05524 0.06007 D39 2.36393 -0.00044 0.00000 0.04828 0.04930 2.41323 D40 0.79188 -0.00238 0.00000 -0.04101 -0.04103 0.75085 D41 -1.41115 -0.00049 0.00000 -0.03596 -0.03578 -1.44693 D42 2.81151 -0.00103 0.00000 -0.03650 -0.03641 2.77510 D43 1.77496 -0.00055 0.00000 0.04932 0.04906 1.82402 D44 -0.12509 -0.00158 0.00000 0.04707 0.04684 -0.07825 D45 -2.48486 -0.00006 0.00000 0.05265 0.05248 -2.43238 D46 1.64812 -0.00025 0.00000 -0.03382 -0.03397 1.61415 D47 0.05544 -0.00057 0.00000 -0.04089 -0.04078 0.01465 D48 -3.08248 -0.00030 0.00000 -0.04336 -0.04336 -3.12584 D49 -1.67537 0.00044 0.00000 0.05119 0.05151 -1.62386 D50 -0.05091 0.00044 0.00000 0.04049 0.04048 -0.01043 D51 3.08537 0.00032 0.00000 0.05031 0.05047 3.13583 D52 0.03661 -0.00073 0.00000 -0.04599 -0.04592 -0.00930 D53 2.65719 -0.00048 0.00000 -0.01906 -0.01898 2.63820 D54 -2.61360 -0.00035 0.00000 -0.02719 -0.02718 -2.64078 D55 0.00697 -0.00009 0.00000 -0.00027 -0.00024 0.00673 D56 2.10046 -0.00052 0.00000 -0.03274 -0.03273 2.06772 D57 -2.71709 0.00023 0.00000 0.03998 0.03984 -2.67726 D58 0.41985 -0.00012 0.00000 0.04312 0.04310 0.46295 D59 -1.50424 -0.00036 0.00000 -0.04747 -0.04737 -1.55161 D60 -0.03860 0.00038 0.00000 0.02526 0.02520 -0.01340 D61 3.09833 0.00003 0.00000 0.02840 0.02847 3.12680 D62 1.60269 -0.00028 0.00000 -0.03534 -0.03560 1.56709 D63 0.02680 -0.00023 0.00000 -0.02479 -0.02478 0.00202 D64 -3.10800 -0.00009 0.00000 -0.03739 -0.03749 3.13769 D65 -2.02100 -0.00019 0.00000 -0.01426 -0.01437 -2.03537 D66 2.68629 -0.00014 0.00000 -0.00371 -0.00354 2.68275 D67 -0.44851 0.00000 0.00000 -0.01631 -0.01626 -0.46476 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.112927 0.001800 NO RMS Displacement 0.029501 0.001200 NO Predicted change in Energy=-4.624661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255802 0.685306 0.324106 2 6 0 1.263330 -0.710975 0.362471 3 6 0 0.074552 -1.381972 0.076715 4 6 0 0.060263 1.328980 0.007417 5 1 0 2.198358 1.248483 0.382113 6 1 0 2.211609 -1.259992 0.452496 7 1 0 0.073536 -2.473322 -0.078860 8 1 0 0.046202 2.409651 -0.208737 9 6 0 -1.228504 -0.784033 0.483187 10 1 0 -2.057828 -1.187414 -0.160569 11 1 0 -1.445460 -1.130287 1.532329 12 6 0 -1.234774 0.737504 0.445456 13 1 0 -1.453214 1.133088 1.476861 14 1 0 -2.068398 1.101180 -0.214596 15 8 0 -2.041177 -0.133507 -2.681498 16 6 0 0.120248 -0.799482 -2.003788 17 1 0 0.994068 -1.433668 -2.166626 18 6 0 0.105749 0.610530 -2.043955 19 1 0 0.965186 1.258046 -2.234657 20 8 0 -1.816265 2.088709 -2.668022 21 8 0 -1.763002 -2.347236 -2.570277 22 6 0 -1.233418 -1.258238 -2.417832 23 6 0 -1.258726 1.020554 -2.473300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396828 0.000000 3 C 2.393782 1.394664 0.000000 4 C 1.394245 2.394754 2.711875 0.000000 5 H 1.099521 2.171207 3.394572 2.172171 0.000000 6 H 2.171229 1.099435 2.173270 3.395462 2.509497 7 H 3.396626 2.171693 1.102384 3.803304 4.310360 8 H 2.172652 3.397938 3.802459 1.102166 2.515788 9 C 2.890681 2.495826 1.490203 2.520337 3.985564 10 H 3.836943 3.395682 2.154345 3.293443 4.933885 11 H 3.471742 2.980257 2.119574 3.261985 4.500995 12 C 2.494077 2.888859 2.518429 1.489578 3.471529 13 H 2.977939 3.467283 3.258836 2.118550 3.813892 14 H 3.393148 3.836317 3.292893 2.152296 4.310797 15 O 4.535876 4.529788 3.693605 3.712840 5.410108 16 C 2.985493 2.629383 2.160990 2.928976 3.768983 17 H 3.280595 2.644073 2.425029 3.637400 3.891057 18 C 2.633614 2.979473 2.910032 2.174021 3.266772 19 H 2.638135 3.272767 3.620134 2.418846 2.892799 20 O 4.512201 5.148400 4.811901 3.355073 5.111409 21 O 5.165940 4.520735 3.363764 4.845964 6.110497 22 C 4.182320 3.776683 2.819373 3.774803 5.089247 23 C 3.776336 4.171397 3.748645 2.826449 4.489628 6 7 8 9 10 6 H 0.000000 7 H 2.515127 0.000000 8 H 4.311901 4.884777 0.000000 9 C 3.473018 2.205652 3.507599 0.000000 10 H 4.313839 2.490572 4.167510 1.124686 0.000000 11 H 3.815366 2.589792 4.217526 1.125904 1.801156 12 C 3.983415 3.506564 2.205661 1.522018 2.179449 13 H 4.495229 4.213957 2.592123 2.171000 2.903700 14 H 4.933417 4.169338 2.486697 2.178613 2.289257 15 O 5.401581 4.089067 4.115744 3.331494 2.732413 16 C 3.258710 2.551327 3.677802 2.829208 2.879577 17 H 2.893505 2.507394 4.416207 3.519000 3.660461 18 C 3.763744 3.656882 2.570682 3.179857 3.385383 19 H 3.887785 4.400637 2.505010 4.045867 4.406896 20 O 6.097146 5.575592 3.101591 4.304443 4.132632 21 O 5.110459 3.097729 5.610531 3.471733 2.690502 22 C 4.484083 2.941997 4.468885 2.939525 2.404143 23 C 5.079802 4.440206 2.959843 3.463851 3.295817 11 12 13 14 15 11 H 0.000000 12 C 2.171250 0.000000 13 H 2.264068 1.126055 0.000000 14 H 2.901594 1.123769 1.800138 0.000000 15 O 4.370902 3.344665 4.386561 2.758768 0.000000 16 C 3.881366 3.193308 4.280834 3.406450 2.361053 17 H 4.441352 4.062598 5.084529 4.428835 3.341889 18 C 4.269251 2.830246 3.885818 2.883437 2.359946 19 H 5.070062 3.506251 4.431664 3.647998 3.342799 20 O 5.304939 3.443490 4.269083 2.656705 2.233609 21 O 4.291057 4.346181 5.346771 4.187371 2.233909 22 C 3.957917 3.490187 4.575521 3.334411 1.409615 23 C 4.550390 2.932546 3.956547 2.400795 1.409763 16 17 18 19 20 16 C 0.000000 17 H 1.091911 0.000000 18 C 1.410659 2.232243 0.000000 19 H 2.236212 2.692729 1.092829 0.000000 20 O 3.540189 4.533928 2.503719 2.935009 0.000000 21 O 2.502615 2.932401 3.538026 4.533620 4.437341 22 C 1.488053 2.248460 2.329259 3.346506 3.406517 23 C 2.331210 3.345495 1.488035 2.249253 1.220541 21 22 23 21 O 0.000000 22 C 1.220498 0.000000 23 C 3.406715 2.279607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.316851 0.661972 -0.666061 2 6 0 2.294399 -0.734587 -0.650302 3 6 0 1.343472 -1.366871 0.150349 4 6 0 1.391473 1.344437 0.122505 5 1 0 2.935112 1.200153 -1.398905 6 1 0 2.895802 -1.308864 -1.369522 7 1 0 1.171094 -2.451968 0.060358 8 1 0 1.252514 2.431855 0.008563 9 6 0 0.941481 -0.752099 1.446946 10 1 0 -0.080424 -1.113429 1.747061 11 1 0 1.653737 -1.128511 2.233499 12 6 0 0.970383 0.769557 1.430572 13 1 0 1.698181 1.134980 2.208244 14 1 0 -0.035397 1.175278 1.724943 15 8 0 -2.075905 0.024820 0.267696 16 6 0 -0.296751 -0.715290 -1.096643 17 1 0 0.052325 -1.364291 -1.902380 18 6 0 -0.279244 0.695216 -1.107775 19 1 0 0.092077 1.328101 -1.917622 20 8 0 -1.841934 2.239280 0.093256 21 8 0 -1.915831 -2.197429 0.105408 22 6 0 -1.438946 -1.127214 -0.236403 23 6 0 -1.404062 1.152100 -0.247374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202589 0.8841017 0.6772465 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0347577994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.597702 Diff= 0.826D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.375488 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.272974 Diff=-0.897D+00 RMSDP= 0.242D-02. It= 4 PL= 0.331D-02 DiagD=F ESCF= -1.411834 Diff=-0.139D+00 RMSDP= 0.304D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -1.372797 Diff= 0.390D-01 RMSDP= 0.127D-03. It= 6 PL= 0.732D-03 DiagD=F ESCF= -1.373200 Diff=-0.403D-03 RMSDP= 0.125D-03. It= 7 PL= 0.192D-03 DiagD=F ESCF= -1.373448 Diff=-0.249D-03 RMSDP= 0.141D-04. It= 8 PL= 0.115D-03 DiagD=F ESCF= -1.373336 Diff= 0.112D-03 RMSDP= 0.958D-05. It= 9 PL= 0.700D-04 DiagD=F ESCF= -1.373338 Diff=-0.166D-05 RMSDP= 0.191D-04. It= 10 PL= 0.881D-05 DiagD=F ESCF= -1.373342 Diff=-0.402D-05 RMSDP= 0.192D-05. It= 11 PL= 0.840D-05 DiagD=F ESCF= -1.373340 Diff= 0.235D-05 RMSDP= 0.141D-05. It= 12 PL= 0.519D-05 DiagD=F ESCF= -1.373340 Diff=-0.323D-07 RMSDP= 0.298D-05. It= 13 PL= 0.113D-05 DiagD=F ESCF= -1.373340 Diff=-0.898D-07 RMSDP= 0.338D-06. It= 14 PL= 0.631D-06 DiagD=F ESCF= -1.373340 Diff= 0.505D-07 RMSDP= 0.256D-06. It= 15 PL= 0.532D-06 DiagD=F ESCF= -1.373340 Diff=-0.979D-09 RMSDP= 0.591D-06. It= 16 PL= 0.113D-06 DiagD=F ESCF= -1.373340 Diff=-0.351D-08 RMSDP= 0.530D-07. Energy= -0.050470291175 NIter= 17. Dipole moment= 2.071968 -0.028614 -0.700106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437233 -0.000372990 0.000266017 2 6 0.000212583 0.000904353 0.000078748 3 6 -0.000338620 -0.000580843 -0.000163225 4 6 -0.000162243 -0.000909190 -0.000179419 5 1 0.000033270 -0.000044196 0.000100259 6 1 -0.000020951 -0.000015548 0.000091071 7 1 -0.000014700 -0.000061664 0.000045160 8 1 0.000056362 -0.000084627 -0.000240672 9 6 0.000226502 0.000061489 -0.000322384 10 1 0.000137893 0.000067007 0.000444637 11 1 0.000060675 0.000062352 0.000015136 12 6 -0.000248217 0.000100134 0.000248243 13 1 0.000054331 -0.000072045 0.000072360 14 1 -0.000426108 0.000149097 0.000142320 15 8 0.000123895 -0.000157746 0.000028256 16 6 -0.000281584 0.001006128 0.000145472 17 1 0.000312449 -0.000511363 -0.000037939 18 6 -0.000060102 0.001270261 0.000335401 19 1 -0.000210773 -0.000324721 -0.000379613 20 8 0.000112460 0.000090338 -0.000383787 21 8 -0.000071283 -0.000049410 -0.000068054 22 6 -0.000250066 -0.000288390 -0.000286821 23 6 0.000316993 -0.000238426 0.000048833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270261 RMS 0.000331775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000658810 RMS 0.000214792 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 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.07063 0.00591 0.00974 0.01310 0.01398 Eigenvalues --- 0.01770 0.01990 0.02086 0.02230 0.02522 Eigenvalues --- 0.02929 0.03130 0.03264 0.03672 0.04203 Eigenvalues --- 0.04320 0.04825 0.05014 0.05935 0.06362 Eigenvalues --- 0.06413 0.07610 0.08536 0.10061 0.10365 Eigenvalues --- 0.10395 0.11287 0.11474 0.12030 0.12814 Eigenvalues --- 0.13774 0.14363 0.14637 0.17237 0.18698 Eigenvalues --- 0.20268 0.22715 0.23235 0.25622 0.25859 Eigenvalues --- 0.27721 0.30149 0.32700 0.34049 0.35205 Eigenvalues --- 0.35763 0.35926 0.36724 0.37001 0.37775 Eigenvalues --- 0.40019 0.41287 0.42512 0.44067 0.44769 Eigenvalues --- 0.49849 0.52221 0.56734 0.69800 0.72695 Eigenvalues --- 0.84618 1.21208 1.229181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14265 -0.11858 0.00068 0.15140 -0.13596 R6 R7 R8 R9 R10 1 0.00214 0.18132 -0.01053 -0.02769 -0.00440 R11 R12 R13 R14 R15 1 -0.01148 -0.01097 0.00747 0.01295 0.07903 R16 R17 R18 R19 R20 1 0.00557 -0.01538 0.06924 0.00595 0.00449 R21 R22 R23 R24 R25 1 -0.00534 -0.16544 -0.00916 0.00252 0.01262 R26 R27 A1 A2 A3 1 -0.00714 -0.00436 0.05226 -0.05673 0.01431 A4 A5 A6 A7 A8 1 0.06120 -0.06146 0.01270 0.05010 0.01063 A9 A10 A11 A12 A13 1 0.02974 0.04456 -0.00494 0.02207 0.04572 A14 A15 A16 A17 A18 1 -0.06204 0.05949 0.01300 -0.02028 -0.04056 A19 A20 A21 A22 A23 1 0.05737 0.05239 -0.04080 0.04091 -0.03826 A24 A25 A26 A27 A28 1 -0.01588 -0.00339 0.05662 -0.00302 0.10534 A29 A30 A31 A32 A33 1 -0.02263 0.04085 0.07939 0.02179 -0.02208 A34 A35 A36 A37 A38 1 0.01379 0.04764 -0.05771 -0.03050 0.00766 A39 A40 A41 A42 A43 1 0.02284 -0.01634 0.02238 -0.01892 -0.02817 A44 A45 D1 D2 D3 1 0.01214 0.01596 -0.02053 0.06242 -0.08769 D4 D5 D6 D7 D8 1 -0.00473 -0.02571 -0.20494 0.03455 -0.14468 D9 D10 D11 D12 D13 1 -0.00996 0.24762 -0.08570 0.17188 -0.19019 D14 D15 D16 D17 D18 1 -0.18539 -0.24216 0.06087 0.06567 0.00890 D19 D20 D21 D22 D23 1 0.19345 0.14968 0.14435 0.01690 -0.02687 D24 D25 D26 D27 D28 1 -0.03221 -0.13231 -0.08945 -0.03802 0.02630 D29 D30 D31 D32 D33 1 0.07093 0.10610 -0.06144 -0.01681 0.01836 D34 D35 D36 D37 D38 1 -0.04213 0.00250 0.03767 -0.00734 -0.03904 D39 D40 D41 D42 D43 1 -0.01763 0.06207 -0.02290 0.03274 0.02597 D44 D45 D46 D47 D48 1 0.05499 0.03965 -0.00325 -0.05952 -0.06127 D49 D50 D51 D52 D53 1 0.02056 0.03879 0.05020 0.04704 0.19979 D54 D55 D56 D57 D58 1 -0.18519 -0.03245 -0.23357 -0.20345 -0.20125 D59 D60 D61 D62 D63 1 0.02752 0.05764 0.05984 -0.01343 -0.00257 D64 D65 D66 D67 1 -0.01710 0.16257 0.17343 0.15890 RFO step: Lambda0=2.456749036D-06 Lambda=-4.90318797D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425767 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63962 -0.00066 0.00000 -0.00023 -0.00023 2.63939 R2 2.63474 0.00022 0.00000 0.00012 0.00012 2.63486 R3 2.07779 0.00001 0.00000 -0.00008 -0.00008 2.07771 R4 4.98535 0.00036 0.00000 0.01932 0.01931 5.00466 R5 2.63553 0.00040 0.00000 -0.00043 -0.00043 2.63511 R6 2.07763 0.00000 0.00000 0.00010 0.00010 2.07773 R7 4.99657 -0.00023 0.00000 -0.00021 -0.00020 4.99637 R8 2.08320 0.00005 0.00000 -0.00035 -0.00035 2.08286 R9 2.81608 -0.00002 0.00000 -0.00034 -0.00034 2.81573 R10 2.08279 -0.00004 0.00000 0.00005 0.00005 2.08284 R11 2.81489 0.00010 0.00000 0.00028 0.00028 2.81517 R12 2.12535 -0.00024 0.00000 -0.00164 -0.00164 2.12370 R13 2.12765 -0.00002 0.00000 0.00056 0.00056 2.12821 R14 2.87620 -0.00010 0.00000 0.00022 0.00023 2.87642 R15 4.54317 0.00034 0.00000 0.01870 0.01870 4.56187 R16 2.12794 0.00003 0.00000 0.00034 0.00034 2.12827 R17 2.12362 0.00044 0.00000 0.00063 0.00063 2.12425 R18 4.53684 0.00008 0.00000 0.01941 0.01941 4.55625 R19 2.66379 -0.00016 0.00000 -0.00057 -0.00058 2.66321 R20 2.66407 0.00013 0.00000 0.00006 0.00005 2.66412 R21 2.06341 0.00060 0.00000 0.00162 0.00162 2.06503 R22 2.66576 0.00021 0.00000 -0.00103 -0.00103 2.66473 R23 2.81201 0.00028 0.00000 -0.00002 -0.00002 2.81199 R24 2.06515 -0.00037 0.00000 -0.00114 -0.00114 2.06401 R25 2.81198 -0.00041 0.00000 -0.00025 -0.00026 2.81172 R26 2.30649 0.00009 0.00000 -0.00013 -0.00013 2.30636 R27 2.30641 0.00008 0.00000 0.00007 0.00007 2.30647 A1 2.06274 -0.00005 0.00000 -0.00088 -0.00089 2.06186 A2 2.10126 -0.00006 0.00000 -0.00017 -0.00017 2.10109 A3 2.10666 0.00013 0.00000 0.00114 0.00114 2.10781 A4 2.06089 -0.00001 0.00000 0.00079 0.00079 2.06168 A5 2.10141 0.00002 0.00000 -0.00020 -0.00020 2.10122 A6 2.10797 -0.00003 0.00000 -0.00030 -0.00030 2.10768 A7 2.10134 0.00012 0.00000 0.00196 0.00196 2.10330 A8 2.09024 -0.00019 0.00000 -0.00180 -0.00180 2.08844 A9 2.02074 0.00005 0.00000 0.00097 0.00097 2.02171 A10 2.10383 -0.00027 0.00000 -0.00094 -0.00094 2.10289 A11 2.08907 0.00033 0.00000 -0.00044 -0.00044 2.08863 A12 2.02185 -0.00008 0.00000 0.00046 0.00045 2.02230 A13 1.92276 -0.00004 0.00000 0.00090 0.00089 1.92365 A14 1.87472 -0.00024 0.00000 -0.00251 -0.00250 1.87221 A15 1.98009 0.00039 0.00000 0.00220 0.00220 1.98229 A16 1.85560 0.00012 0.00000 -0.00056 -0.00056 1.85504 A17 1.91912 -0.00020 0.00000 0.00190 0.00190 1.92102 A18 1.90683 -0.00004 0.00000 -0.00227 -0.00227 1.90456 A19 1.87038 -0.00004 0.00000 -0.00462 -0.00462 1.86577 A20 1.98303 -0.00056 0.00000 -0.00251 -0.00252 1.98051 A21 1.87393 0.00026 0.00000 -0.00116 -0.00117 1.87276 A22 1.92165 0.00022 0.00000 0.00401 0.00402 1.92567 A23 1.90634 0.00004 0.00000 -0.00137 -0.00138 1.90496 A24 1.91892 0.00023 0.00000 0.00200 0.00201 1.92093 A25 1.85500 -0.00016 0.00000 -0.00103 -0.00103 1.85398 A26 1.86664 -0.00004 0.00000 -0.00713 -0.00712 1.85952 A27 1.88337 0.00008 0.00000 0.00017 0.00017 1.88354 A28 2.19508 0.00010 0.00000 0.00310 0.00309 2.19817 A29 2.10301 -0.00038 0.00000 -0.00158 -0.00159 2.10142 A30 1.86594 0.00027 0.00000 0.00198 0.00198 1.86792 A31 2.20077 -0.00005 0.00000 -0.00266 -0.00267 2.19810 A32 1.86822 -0.00030 0.00000 -0.00162 -0.00162 1.86660 A33 2.10310 0.00023 0.00000 0.00109 0.00107 2.10417 A34 1.52640 0.00027 0.00000 0.00020 0.00020 1.52660 A35 1.61242 -0.00014 0.00000 0.00083 0.00084 1.61326 A36 1.56556 -0.00002 0.00000 -0.00167 -0.00167 1.56389 A37 1.90429 -0.00032 0.00000 -0.00135 -0.00134 1.90294 A38 2.02631 0.00003 0.00000 -0.00015 -0.00015 2.02616 A39 2.35259 0.00029 0.00000 0.00150 0.00150 2.35409 A40 1.55005 -0.00013 0.00000 0.00064 0.00063 1.55068 A41 1.61786 -0.00023 0.00000 0.00053 0.00053 1.61839 A42 1.53744 0.00038 0.00000 -0.00041 -0.00041 1.53703 A43 1.90284 0.00026 0.00000 0.00081 0.00082 1.90366 A44 2.02564 0.00001 0.00000 -0.00002 -0.00002 2.02562 A45 2.35469 -0.00027 0.00000 -0.00079 -0.00080 2.35389 D1 0.00403 0.00024 0.00000 -0.00152 -0.00152 0.00251 D2 2.97499 0.00015 0.00000 0.00041 0.00041 2.97540 D3 -2.96941 0.00013 0.00000 -0.00224 -0.00224 -2.97165 D4 0.00155 0.00004 0.00000 -0.00031 -0.00031 0.00124 D5 -2.95211 0.00003 0.00000 0.00267 0.00267 -2.94944 D6 0.59449 0.00012 0.00000 0.00518 0.00518 0.59967 D7 0.02079 0.00012 0.00000 0.00326 0.00326 0.02405 D8 -2.71580 0.00021 0.00000 0.00577 0.00577 -2.71003 D9 2.95323 -0.00006 0.00000 -0.00301 -0.00301 2.95022 D10 -0.60038 -0.00012 0.00000 0.00033 0.00033 -0.60005 D11 -0.01707 0.00004 0.00000 -0.00495 -0.00495 -0.02202 D12 2.71250 -0.00002 0.00000 -0.00161 -0.00161 2.71089 D13 2.73126 -0.00001 0.00000 0.00374 0.00374 2.73500 D14 -1.53787 -0.00003 0.00000 0.00215 0.00215 -1.53572 D15 0.57131 0.00000 0.00000 -0.00106 -0.00106 0.57025 D16 -0.80402 -0.00005 0.00000 0.00720 0.00720 -0.79682 D17 1.21004 -0.00006 0.00000 0.00561 0.00561 1.21564 D18 -2.96397 -0.00004 0.00000 0.00240 0.00240 -2.96157 D19 -0.57212 -0.00019 0.00000 -0.00559 -0.00558 -0.57770 D20 1.53774 -0.00032 0.00000 -0.00970 -0.00969 1.52805 D21 -2.73312 -0.00025 0.00000 -0.00947 -0.00947 -2.74259 D22 2.95611 -0.00006 0.00000 -0.00289 -0.00288 2.95322 D23 -1.21722 -0.00019 0.00000 -0.00700 -0.00699 -1.22422 D24 0.79511 -0.00012 0.00000 -0.00677 -0.00677 0.78833 D25 -0.72804 -0.00051 0.00000 -0.00595 -0.00595 -0.73399 D26 -2.75411 -0.00027 0.00000 -0.00314 -0.00313 -2.75725 D27 1.46689 -0.00019 0.00000 -0.00113 -0.00112 1.46577 D28 0.00215 0.00006 0.00000 0.00306 0.00306 0.00521 D29 -2.08941 0.00007 0.00000 0.00715 0.00714 -2.08227 D30 2.16463 0.00011 0.00000 0.00804 0.00804 2.17267 D31 -2.15979 -0.00002 0.00000 -0.00118 -0.00118 -2.16097 D32 2.03183 -0.00001 0.00000 0.00291 0.00290 2.03474 D33 0.00269 0.00004 0.00000 0.00380 0.00380 0.00649 D34 2.09314 -0.00003 0.00000 -0.00028 -0.00028 2.09286 D35 0.00158 -0.00001 0.00000 0.00381 0.00381 0.00539 D36 -2.02756 0.00003 0.00000 0.00470 0.00470 -2.02286 D37 -1.84290 -0.00010 0.00000 0.00094 0.00093 -1.84197 D38 0.06007 -0.00041 0.00000 -0.00043 -0.00043 0.05964 D39 2.41323 -0.00012 0.00000 0.00101 0.00101 2.41423 D40 0.75085 -0.00064 0.00000 -0.00148 -0.00148 0.74937 D41 -1.44693 -0.00024 0.00000 -0.00256 -0.00257 -1.44949 D42 2.77510 -0.00031 0.00000 -0.00140 -0.00140 2.77370 D43 1.82402 -0.00019 0.00000 -0.00254 -0.00254 1.82147 D44 -0.07825 -0.00044 0.00000 -0.00338 -0.00339 -0.08164 D45 -2.43238 -0.00019 0.00000 -0.00257 -0.00258 -2.43496 D46 1.61415 -0.00003 0.00000 0.00088 0.00088 1.61503 D47 0.01465 0.00002 0.00000 -0.00012 -0.00012 0.01454 D48 -3.12584 0.00007 0.00000 -0.00088 -0.00088 -3.12672 D49 -1.62386 0.00018 0.00000 -0.00088 -0.00088 -1.62474 D50 -0.01043 -0.00011 0.00000 -0.00011 -0.00010 -0.01053 D51 3.13583 -0.00017 0.00000 -0.00074 -0.00074 3.13509 D52 -0.00930 -0.00009 0.00000 0.01219 0.01220 0.00289 D53 2.63820 -0.00025 0.00000 0.00601 0.00602 2.64423 D54 -2.64078 0.00003 0.00000 0.00587 0.00585 -2.63493 D55 0.00673 -0.00014 0.00000 -0.00032 -0.00032 0.00641 D56 2.06772 -0.00019 0.00000 -0.00768 -0.00767 2.06005 D57 -2.67726 0.00003 0.00000 -0.00722 -0.00721 -2.68447 D58 0.46295 -0.00004 0.00000 -0.00626 -0.00625 0.45670 D59 -1.55161 -0.00014 0.00000 -0.00018 -0.00019 -1.55179 D60 -0.01340 0.00008 0.00000 0.00028 0.00027 -0.01313 D61 3.12680 0.00001 0.00000 0.00124 0.00123 3.12804 D62 1.56709 -0.00004 0.00000 0.00117 0.00117 1.56825 D63 0.00202 0.00016 0.00000 0.00028 0.00027 0.00230 D64 3.13769 0.00024 0.00000 0.00108 0.00108 3.13878 D65 -2.03537 -0.00028 0.00000 -0.00582 -0.00582 -2.04119 D66 2.68275 -0.00008 0.00000 -0.00671 -0.00671 2.67604 D67 -0.46476 0.00000 0.00000 -0.00590 -0.00591 -0.47067 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.015762 0.001800 NO RMS Displacement 0.004258 0.001200 NO Predicted change in Energy=-2.335414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255122 0.682824 0.324859 2 6 0 1.261730 -0.713279 0.365413 3 6 0 0.073480 -1.384827 0.079856 4 6 0 0.060115 1.325640 0.004170 5 1 0 2.197871 1.245376 0.384944 6 1 0 2.209585 -1.262540 0.458965 7 1 0 0.071057 -2.475820 -0.076903 8 1 0 0.047696 2.405497 -0.216241 9 6 0 -1.228575 -0.784109 0.484771 10 1 0 -2.058974 -1.189676 -0.154695 11 1 0 -1.442770 -1.127485 1.535743 12 6 0 -1.235259 0.737526 0.446215 13 1 0 -1.447058 1.132284 1.479516 14 1 0 -2.073485 1.102998 -0.207558 15 8 0 -2.040447 -0.133799 -2.684098 16 6 0 0.121799 -0.793698 -2.007874 17 1 0 0.996310 -1.429650 -2.165777 18 6 0 0.105354 0.615774 -2.047042 19 1 0 0.964010 1.261740 -2.242998 20 8 0 -1.819898 2.088811 -2.670886 21 8 0 -1.758614 -2.346719 -2.572879 22 6 0 -1.230602 -1.256818 -2.421163 23 6 0 -1.260303 1.021857 -2.475902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.394051 1.394438 0.000000 4 C 1.394308 2.394069 2.711556 0.000000 5 H 1.099478 2.170960 3.394713 2.172885 0.000000 6 H 2.171043 1.099486 2.172929 3.394958 2.509035 7 H 3.397124 2.172532 1.102200 3.802340 4.310909 8 H 2.172158 3.396905 3.801959 1.102192 2.516060 9 C 2.888981 2.494170 1.490022 2.518480 3.983630 10 H 3.836594 3.394781 2.154172 3.292809 4.933702 11 H 3.467287 2.975829 2.117745 3.259172 4.495450 12 C 2.493936 2.889000 2.520198 1.489724 3.471030 13 H 2.972713 3.461916 3.256829 2.117925 3.807412 14 H 3.397004 3.840680 3.298687 2.155609 4.314605 15 O 4.536680 4.532074 3.697730 3.710675 5.411514 16 C 2.984323 2.634085 2.170343 2.922964 3.767423 17 H 3.276094 2.643966 2.428269 3.629979 3.886603 18 C 2.636736 2.987228 2.920123 2.171043 3.269493 19 H 2.648354 3.285293 3.632218 2.422988 2.903232 20 O 4.517414 5.154343 4.818467 3.357499 5.117807 21 O 5.163101 4.519310 3.364344 4.840989 6.107834 22 C 4.181108 3.777851 2.823494 3.770580 5.088185 23 C 3.779757 4.176652 3.755397 2.826048 4.493703 6 7 8 9 10 6 H 0.000000 7 H 2.516447 0.000000 8 H 4.310936 4.883361 0.000000 9 C 3.471384 2.205993 3.506262 0.000000 10 H 4.313059 2.489427 4.167387 1.123816 0.000000 11 H 3.810169 2.590426 4.215792 1.126201 1.800321 12 C 3.983388 3.507949 2.206116 1.522139 2.180300 13 H 4.488625 4.212544 2.594408 2.170211 2.904580 14 H 4.938088 4.174214 2.489175 2.180451 2.293329 15 O 5.405153 4.091574 4.110801 3.335231 2.741004 16 C 3.265572 2.561397 3.667464 2.834939 2.889090 17 H 2.896417 2.512758 4.405554 3.520261 3.665623 18 C 3.773053 3.666139 2.560911 3.185768 3.394840 19 H 3.901801 4.411199 2.501111 4.053844 4.416886 20 O 6.104446 5.580350 3.100561 4.308306 4.139668 21 O 5.110198 3.097460 5.603575 3.474466 2.697513 22 C 4.486653 2.945477 4.461869 2.944131 2.414040 23 C 5.086456 4.445386 2.954893 3.468156 3.304052 11 12 13 14 15 11 H 0.000000 12 C 2.169885 0.000000 13 H 2.260473 1.126234 0.000000 14 H 2.900337 1.124105 1.799858 0.000000 15 O 4.376265 3.347595 4.392125 2.768394 0.000000 16 C 3.887996 3.195123 4.281660 3.414362 2.359672 17 H 4.443159 4.061903 5.081507 4.435376 3.342122 18 C 4.274575 2.833443 3.887593 2.892824 2.360543 19 H 5.077388 3.513325 4.437017 3.659862 3.341984 20 O 5.308721 3.447331 4.275487 2.665355 2.233565 21 O 4.297332 4.347574 5.349994 4.194571 2.233565 22 C 3.964701 3.492748 4.579297 3.343535 1.409310 23 C 4.554807 2.936025 3.961364 2.411065 1.409791 16 17 18 19 20 16 C 0.000000 17 H 1.092766 0.000000 18 C 1.410112 2.234202 0.000000 19 H 2.233703 2.692691 1.092227 0.000000 20 O 3.538168 4.534945 2.503121 2.935520 0.000000 21 O 2.503409 2.931954 3.539384 4.532381 4.437035 22 C 1.488044 2.248161 2.330524 3.345324 3.406297 23 C 2.329269 3.346395 1.487898 2.249301 1.220474 21 22 23 21 O 0.000000 22 C 1.220532 0.000000 23 C 3.406614 2.279525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.313468 0.669955 -0.668691 2 6 0 2.298760 -0.726560 -0.650803 3 6 0 1.352660 -1.363755 0.151278 4 6 0 1.383386 1.347432 0.118753 5 1 0 2.929691 1.210257 -1.401627 6 1 0 2.904131 -1.298432 -1.368686 7 1 0 1.183374 -2.449221 0.062112 8 1 0 1.236651 2.433469 0.001201 9 6 0 0.949581 -0.747972 1.446849 10 1 0 -0.067309 -1.116299 1.752187 11 1 0 1.668185 -1.118278 2.230948 12 6 0 0.970508 0.773932 1.430205 13 1 0 1.703371 1.141739 2.202237 14 1 0 -0.034097 1.176716 1.733760 15 8 0 -2.076436 0.014806 0.269921 16 6 0 -0.296849 -0.711047 -1.099115 17 1 0 0.058127 -1.360401 -1.903147 18 6 0 -0.286221 0.698996 -1.108184 19 1 0 0.075922 1.332171 -1.921143 20 8 0 -1.855754 2.230810 0.098350 21 8 0 -1.904228 -2.205956 0.104476 22 6 0 -1.434386 -1.132609 -0.237391 23 6 0 -1.412023 1.146795 -0.244537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199126 0.8828793 0.6767054 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8921424777 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.522868 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389702 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276404 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.358D-02 DiagD=F ESCF= -1.411436 Diff=-0.135D+00 RMSDP= 0.296D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.373419 Diff= 0.380D-01 RMSDP= 0.122D-03. It= 6 PL= 0.665D-03 DiagD=F ESCF= -1.373791 Diff=-0.372D-03 RMSDP= 0.123D-03. It= 7 PL= 0.674D-04 DiagD=F ESCF= -1.374022 Diff=-0.231D-03 RMSDP= 0.194D-04. It= 8 PL= 0.376D-04 DiagD=F ESCF= -1.373924 Diff= 0.984D-04 RMSDP= 0.142D-04. It= 9 PL= 0.274D-04 DiagD=F ESCF= -1.373927 Diff=-0.319D-05 RMSDP= 0.235D-04. It= 10 PL= 0.109D-04 DiagD=F ESCF= -1.373933 Diff=-0.600D-05 RMSDP= 0.494D-05. 4-point extrapolation. It= 11 PL= 0.101D-04 DiagD=F ESCF= -1.373931 Diff= 0.234D-05 RMSDP= 0.375D-05. It= 12 PL= 0.117D-04 DiagD=F ESCF= -1.373931 Diff=-0.527D-07 RMSDP= 0.296D-04. It= 13 PL= 0.149D-04 DiagD=F ESCF= -1.373938 Diff=-0.736D-05 RMSDP= 0.487D-05. It= 14 PL= 0.771D-05 DiagD=F ESCF= -1.373931 Diff= 0.740D-05 RMSDP= 0.369D-05. 3-point extrapolation. It= 15 PL= 0.665D-05 DiagD=F ESCF= -1.373931 Diff=-0.213D-06 RMSDP= 0.121D-04. It= 16 PL= 0.311D-04 DiagD=F ESCF= -1.373931 Diff=-0.584D-07 RMSDP= 0.409D-05. It= 17 PL= 0.701D-05 DiagD=F ESCF= -1.373931 Diff= 0.123D-06 RMSDP= 0.310D-05. It= 18 PL= 0.564D-05 DiagD=F ESCF= -1.373931 Diff=-0.150D-06 RMSDP= 0.109D-04. It= 19 PL= 0.118D-05 DiagD=F ESCF= -1.373932 Diff=-0.103D-05 RMSDP= 0.285D-06. It= 20 PL= 0.614D-06 DiagD=F ESCF= -1.373931 Diff= 0.829D-06 RMSDP= 0.222D-06. It= 21 PL= 0.339D-06 DiagD=F ESCF= -1.373931 Diff=-0.799D-09 RMSDP= 0.272D-06. It= 22 PL= 0.286D-06 DiagD=F ESCF= -1.373931 Diff=-0.846D-09 RMSDP= 0.949D-07. Energy= -0.050492028809 NIter= 23. Dipole moment= 2.069978 -0.017419 -0.704247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033800 0.000051392 0.000051618 2 6 0.000027236 -0.000121892 -0.000088174 3 6 -0.000004471 0.000279417 0.000128175 4 6 -0.000076462 -0.000031122 0.000013058 5 1 0.000003049 0.000007502 -0.000015089 6 1 0.000005437 -0.000000375 -0.000017859 7 1 0.000030786 0.000009067 -0.000091363 8 1 -0.000015644 0.000014178 -0.000030809 9 6 0.000102889 -0.000118499 0.000126466 10 1 -0.000123839 0.000036274 -0.000056006 11 1 -0.000035155 -0.000007257 -0.000002226 12 6 0.000030927 -0.000146394 0.000112723 13 1 0.000027305 -0.000008974 0.000006353 14 1 0.000109433 -0.000045416 0.000010363 15 8 -0.000113111 0.000237297 -0.000066975 16 6 0.000240103 -0.000260386 -0.000129837 17 1 -0.000122053 0.000055627 0.000139108 18 6 -0.000153027 -0.000306026 0.000151656 19 1 0.000056209 0.000198824 -0.000048662 20 8 0.000012569 0.000181447 -0.000379534 21 8 0.000081512 -0.000022837 -0.000057866 22 6 0.000017114 -0.000100875 0.000146962 23 6 -0.000134608 0.000099030 0.000097918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379534 RMS 0.000117346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000282003 RMS 0.000077053 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 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.07036 0.00599 0.00781 0.01306 0.01403 Eigenvalues --- 0.01761 0.01984 0.02098 0.02230 0.02520 Eigenvalues --- 0.02962 0.03115 0.03229 0.03655 0.04205 Eigenvalues --- 0.04299 0.04819 0.04969 0.05934 0.06352 Eigenvalues --- 0.06415 0.07589 0.08528 0.10038 0.10381 Eigenvalues --- 0.10404 0.11284 0.11474 0.11950 0.12743 Eigenvalues --- 0.13762 0.14435 0.14625 0.17237 0.18661 Eigenvalues --- 0.20276 0.22797 0.23205 0.25614 0.25844 Eigenvalues --- 0.27768 0.30150 0.32705 0.34054 0.35209 Eigenvalues --- 0.35762 0.35922 0.36723 0.36982 0.37767 Eigenvalues --- 0.40027 0.41274 0.42473 0.44071 0.44753 Eigenvalues --- 0.49846 0.52231 0.56694 0.69776 0.72679 Eigenvalues --- 0.84610 1.21199 1.229181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14270 -0.11873 0.00065 0.15015 -0.13589 R6 R7 R8 R9 R10 1 0.00210 0.18333 -0.01022 -0.02792 -0.00413 R11 R12 R13 R14 R15 1 -0.01212 -0.00989 0.00740 0.01225 0.07770 R16 R17 R18 R19 R20 1 0.00558 -0.01565 0.06830 0.00744 0.00397 R21 R22 R23 R24 R25 1 -0.00608 -0.16509 -0.00885 0.00390 0.01316 R26 R27 A1 A2 A3 1 -0.00692 -0.00444 0.05139 -0.05623 0.01440 A4 A5 A6 A7 A8 1 0.06050 -0.06139 0.01294 0.04846 0.01255 A9 A10 A11 A12 A13 1 0.02946 0.04440 -0.00346 0.02181 0.04676 A14 A15 A16 A17 A18 1 -0.06102 0.05762 0.01287 -0.02132 -0.03977 A19 A20 A21 A22 A23 1 0.05785 0.05323 -0.04072 0.03902 -0.03777 A24 A25 A26 A27 A28 1 -0.01606 -0.00302 0.05890 -0.00306 0.10508 A29 A30 A31 A32 A33 1 -0.02339 0.03936 0.08111 0.02335 -0.02350 A34 A35 A36 A37 A38 1 0.01494 0.04740 -0.05688 -0.02973 0.00794 A39 A40 A41 A42 A43 1 0.02178 -0.01737 0.02097 -0.01538 -0.02897 A44 A45 D1 D2 D3 1 0.01299 0.01593 -0.02094 0.06044 -0.08637 D4 D5 D6 D7 D8 1 -0.00498 -0.02405 -0.20488 0.03459 -0.14624 D9 D10 D11 D12 D13 1 -0.01282 0.24677 -0.08705 0.17254 -0.19067 D14 D15 D16 D17 D18 1 -0.18503 -0.24141 0.06177 0.06741 0.01102 D19 D20 D21 D22 D23 1 0.19307 0.15061 0.14461 0.01483 -0.02764 D24 D25 D26 D27 D28 1 -0.03363 -0.13082 -0.08954 -0.03845 0.02646 D29 D30 D31 D32 D33 1 0.07000 0.10458 -0.06104 -0.01750 0.01707 D34 D35 D36 D37 D38 1 -0.04147 0.00207 0.03664 -0.00755 -0.03840 D39 D40 D41 D42 D43 1 -0.01806 0.06195 -0.02304 0.03192 0.02685 D44 D45 D46 D47 D48 1 0.05671 0.04128 -0.00312 -0.05943 -0.05967 D49 D50 D51 D52 D53 1 0.02210 0.03844 0.04832 0.04589 0.19884 D54 D55 D56 D57 D58 1 -0.18599 -0.03304 -0.23267 -0.20150 -0.20121 D59 D60 D61 D62 D63 1 0.02685 0.05802 0.05832 -0.01446 -0.00197 D64 D65 D66 D67 1 -0.01454 0.16364 0.17613 0.16356 RFO step: Lambda0=9.099830778D-09 Lambda=-4.78124656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146494 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00000 0.00000 0.00017 0.00017 2.63957 R2 2.63486 0.00000 0.00000 0.00002 0.00002 2.63488 R3 2.07771 0.00001 0.00000 -0.00002 -0.00002 2.07769 R4 5.00466 0.00000 0.00000 -0.00081 -0.00081 5.00385 R5 2.63511 -0.00002 0.00000 0.00000 0.00000 2.63510 R6 2.07773 0.00000 0.00000 -0.00004 -0.00004 2.07769 R7 4.99637 -0.00006 0.00000 0.00005 0.00005 4.99642 R8 2.08286 0.00000 0.00000 0.00018 0.00018 2.08303 R9 2.81573 0.00001 0.00000 -0.00026 -0.00026 2.81547 R10 2.08284 0.00002 0.00000 0.00012 0.00012 2.08296 R11 2.81517 -0.00006 0.00000 -0.00017 -0.00017 2.81500 R12 2.12370 0.00016 0.00000 0.00048 0.00048 2.12418 R13 2.12821 0.00001 0.00000 0.00001 0.00001 2.12822 R14 2.87642 -0.00008 0.00000 -0.00023 -0.00023 2.87619 R15 4.56187 -0.00001 0.00000 0.00407 0.00407 4.56594 R16 2.12827 0.00000 0.00000 0.00005 0.00005 2.12832 R17 2.12425 0.00009 0.00000 -0.00031 -0.00031 2.12394 R18 4.55625 0.00016 0.00000 0.00434 0.00434 4.56059 R19 2.66321 0.00028 0.00000 0.00046 0.00046 2.66367 R20 2.66412 -0.00003 0.00000 -0.00009 -0.00009 2.66403 R21 2.06503 -0.00014 0.00000 -0.00046 -0.00046 2.06457 R22 2.66473 0.00010 0.00000 0.00002 0.00002 2.66475 R23 2.81199 -0.00004 0.00000 0.00000 0.00000 2.81199 R24 2.06401 0.00017 0.00000 0.00061 0.00061 2.06462 R25 2.81172 0.00009 0.00000 0.00042 0.00042 2.81215 R26 2.30636 0.00021 0.00000 0.00002 0.00002 2.30638 R27 2.30647 -0.00001 0.00000 -0.00001 -0.00001 2.30646 A1 2.06186 -0.00007 0.00000 -0.00052 -0.00052 2.06133 A2 2.10109 0.00004 0.00000 0.00029 0.00029 2.10138 A3 2.10781 0.00002 0.00000 0.00007 0.00007 2.10788 A4 2.06168 -0.00005 0.00000 -0.00055 -0.00055 2.06113 A5 2.10122 0.00002 0.00000 0.00017 0.00017 2.10139 A6 2.10768 0.00003 0.00000 0.00026 0.00026 2.10793 A7 2.10330 -0.00010 0.00000 -0.00059 -0.00059 2.10271 A8 2.08844 0.00016 0.00000 0.00091 0.00091 2.08934 A9 2.02171 -0.00003 0.00000 0.00032 0.00032 2.02203 A10 2.10289 -0.00002 0.00000 0.00015 0.00015 2.10304 A11 2.08863 0.00005 0.00000 0.00005 0.00005 2.08868 A12 2.02230 -0.00003 0.00000 -0.00007 -0.00007 2.02223 A13 1.92365 0.00012 0.00000 0.00056 0.00056 1.92420 A14 1.87221 0.00007 0.00000 0.00053 0.00053 1.87275 A15 1.98229 -0.00016 0.00000 -0.00102 -0.00102 1.98127 A16 1.85504 -0.00004 0.00000 -0.00035 -0.00035 1.85469 A17 1.92102 -0.00003 0.00000 0.00026 0.00026 1.92128 A18 1.90456 0.00005 0.00000 0.00006 0.00006 1.90462 A19 1.86577 0.00004 0.00000 -0.00082 -0.00082 1.86495 A20 1.98051 0.00008 0.00000 0.00028 0.00028 1.98079 A21 1.87276 -0.00003 0.00000 -0.00026 -0.00026 1.87250 A22 1.92567 -0.00011 0.00000 -0.00034 -0.00034 1.92533 A23 1.90496 -0.00001 0.00000 0.00009 0.00009 1.90506 A24 1.92093 0.00003 0.00000 0.00021 0.00021 1.92114 A25 1.85398 0.00004 0.00000 -0.00001 -0.00001 1.85396 A26 1.85952 0.00013 0.00000 -0.00037 -0.00037 1.85914 A27 1.88354 0.00000 0.00000 -0.00009 -0.00009 1.88344 A28 2.19817 0.00007 0.00000 0.00025 0.00025 2.19841 A29 2.10142 0.00003 0.00000 0.00052 0.00052 2.10193 A30 1.86792 -0.00011 0.00000 -0.00048 -0.00048 1.86744 A31 2.19810 0.00002 0.00000 0.00057 0.00057 2.19867 A32 1.86660 0.00014 0.00000 0.00048 0.00048 1.86709 A33 2.10417 -0.00017 0.00000 -0.00117 -0.00117 2.10299 A34 1.52660 0.00010 0.00000 0.00256 0.00256 1.52916 A35 1.61326 -0.00010 0.00000 -0.00033 -0.00033 1.61293 A36 1.56389 0.00005 0.00000 -0.00079 -0.00080 1.56309 A37 1.90294 0.00005 0.00000 0.00038 0.00038 1.90332 A38 2.02616 0.00004 0.00000 0.00015 0.00015 2.02631 A39 2.35409 -0.00009 0.00000 -0.00053 -0.00053 2.35356 A40 1.55068 0.00000 0.00000 -0.00031 -0.00031 1.55037 A41 1.61839 -0.00019 0.00000 -0.00058 -0.00058 1.61781 A42 1.53703 0.00026 0.00000 0.00196 0.00196 1.53899 A43 1.90366 -0.00007 0.00000 -0.00026 -0.00026 1.90340 A44 2.02562 0.00002 0.00000 0.00066 0.00066 2.02628 A45 2.35389 0.00005 0.00000 -0.00039 -0.00039 2.35351 D1 0.00251 -0.00004 0.00000 -0.00092 -0.00092 0.00159 D2 2.97540 -0.00005 0.00000 -0.00171 -0.00171 2.97370 D3 -2.97165 0.00000 0.00000 0.00016 0.00016 -2.97149 D4 0.00124 -0.00002 0.00000 -0.00063 -0.00062 0.00062 D5 -2.94944 0.00001 0.00000 0.00164 0.00164 -2.94779 D6 0.59967 0.00000 0.00000 0.00130 0.00130 0.60097 D7 0.02405 -0.00002 0.00000 0.00058 0.00058 0.02463 D8 -2.71003 -0.00003 0.00000 0.00023 0.00023 -2.70980 D9 2.95022 -0.00006 0.00000 -0.00235 -0.00235 2.94788 D10 -0.60005 -0.00001 0.00000 -0.00049 -0.00049 -0.60054 D11 -0.02202 -0.00005 0.00000 -0.00155 -0.00155 -0.02357 D12 2.71089 0.00001 0.00000 0.00031 0.00031 2.71120 D13 2.73500 -0.00005 0.00000 0.00099 0.00099 2.73599 D14 -1.53572 0.00001 0.00000 0.00116 0.00116 -1.53456 D15 0.57025 0.00002 0.00000 0.00096 0.00096 0.57121 D16 -0.79682 -0.00001 0.00000 0.00255 0.00255 -0.79427 D17 1.21564 0.00004 0.00000 0.00272 0.00272 1.21836 D18 -2.96157 0.00005 0.00000 0.00252 0.00252 -2.95905 D19 -0.57770 -0.00001 0.00000 -0.00089 -0.00089 -0.57859 D20 1.52805 0.00001 0.00000 -0.00078 -0.00078 1.52727 D21 -2.74259 -0.00003 0.00000 -0.00112 -0.00112 -2.74371 D22 2.95322 -0.00003 0.00000 -0.00127 -0.00127 2.95195 D23 -1.22422 -0.00001 0.00000 -0.00116 -0.00116 -1.22537 D24 0.78833 -0.00004 0.00000 -0.00149 -0.00149 0.78684 D25 -0.73399 0.00015 0.00000 -0.00050 -0.00050 -0.73449 D26 -2.75725 0.00003 0.00000 -0.00122 -0.00122 -2.75846 D27 1.46577 0.00001 0.00000 -0.00122 -0.00122 1.46455 D28 0.00521 0.00001 0.00000 -0.00014 -0.00014 0.00506 D29 -2.08227 0.00000 0.00000 -0.00006 -0.00006 -2.08233 D30 2.17267 -0.00006 0.00000 -0.00022 -0.00022 2.17245 D31 -2.16097 -0.00001 0.00000 -0.00033 -0.00033 -2.16130 D32 2.03474 -0.00002 0.00000 -0.00025 -0.00025 2.03449 D33 0.00649 -0.00007 0.00000 -0.00041 -0.00041 0.00609 D34 2.09286 0.00003 0.00000 -0.00009 -0.00009 2.09277 D35 0.00539 0.00002 0.00000 0.00000 0.00000 0.00538 D36 -2.02286 -0.00003 0.00000 -0.00016 -0.00016 -2.02302 D37 -1.84197 0.00001 0.00000 0.00176 0.00176 -1.84020 D38 0.05964 0.00007 0.00000 0.00223 0.00223 0.06187 D39 2.41423 -0.00002 0.00000 0.00164 0.00164 2.41588 D40 0.74937 0.00008 0.00000 -0.00113 -0.00113 0.74824 D41 -1.44949 0.00003 0.00000 -0.00140 -0.00140 -1.45089 D42 2.77370 0.00001 0.00000 -0.00161 -0.00161 2.77209 D43 1.82147 0.00002 0.00000 0.00154 0.00154 1.82301 D44 -0.08164 0.00009 0.00000 0.00182 0.00181 -0.07982 D45 -2.43496 0.00003 0.00000 0.00214 0.00214 -2.43282 D46 1.61503 -0.00005 0.00000 -0.00095 -0.00095 1.61408 D47 0.01454 0.00002 0.00000 -0.00147 -0.00147 0.01306 D48 -3.12672 0.00005 0.00000 -0.00059 -0.00059 -3.12731 D49 -1.62474 0.00016 0.00000 0.00192 0.00192 -1.62281 D50 -0.01053 -0.00004 0.00000 0.00120 0.00120 -0.00933 D51 3.13509 -0.00013 0.00000 -0.00008 -0.00008 3.13501 D52 0.00289 0.00004 0.00000 0.00084 0.00084 0.00374 D53 2.64423 -0.00004 0.00000 0.00024 0.00024 2.64447 D54 -2.63493 0.00004 0.00000 0.00016 0.00016 -2.63477 D55 0.00641 -0.00004 0.00000 -0.00044 -0.00044 0.00596 D56 2.06005 -0.00007 0.00000 -0.00197 -0.00198 2.05808 D57 -2.68447 0.00000 0.00000 0.00063 0.00063 -2.68384 D58 0.45670 -0.00004 0.00000 -0.00049 -0.00049 0.45621 D59 -1.55179 -0.00006 0.00000 -0.00141 -0.00141 -1.55320 D60 -0.01313 0.00001 0.00000 0.00120 0.00120 -0.01193 D61 3.12804 -0.00002 0.00000 0.00008 0.00008 3.12812 D62 1.56825 -0.00002 0.00000 -0.00099 -0.00099 1.56727 D63 0.00230 0.00005 0.00000 -0.00045 -0.00045 0.00185 D64 3.13878 0.00016 0.00000 0.00118 0.00118 3.13996 D65 -2.04119 -0.00004 0.00000 -0.00099 -0.00099 -2.04218 D66 2.67604 0.00003 0.00000 -0.00045 -0.00045 2.67559 D67 -0.47067 0.00014 0.00000 0.00118 0.00118 -0.46949 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006165 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-2.385835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254752 0.683588 0.325239 2 6 0 1.262156 -0.712610 0.365589 3 6 0 0.073782 -1.384103 0.080423 4 6 0 0.059167 1.325114 0.004083 5 1 0 2.197060 1.246914 0.384758 6 1 0 2.210310 -1.261532 0.457834 7 1 0 0.072294 -2.474844 -0.078738 8 1 0 0.045739 2.404708 -0.217858 9 6 0 -1.228585 -0.784941 0.486133 10 1 0 -2.059544 -1.191308 -0.152541 11 1 0 -1.442072 -1.127997 1.537357 12 6 0 -1.235616 0.736554 0.446965 13 1 0 -1.446883 1.131796 1.480217 14 1 0 -2.074023 1.101752 -0.206452 15 8 0 -2.040043 -0.132207 -2.686155 16 6 0 0.121287 -0.794700 -2.007758 17 1 0 0.995139 -1.431360 -2.164787 18 6 0 0.105909 0.614798 -2.046870 19 1 0 0.964966 1.260815 -2.242705 20 8 0 -1.816636 2.090541 -2.672749 21 8 0 -1.760309 -2.345627 -2.573335 22 6 0 -1.231555 -1.256108 -2.421511 23 6 0 -1.259155 1.022662 -2.476705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396800 0.000000 3 C 2.393735 1.394437 0.000000 4 C 1.394317 2.393780 2.710331 0.000000 5 H 1.099465 2.171209 3.394581 2.172928 0.000000 6 H 2.171212 1.099464 2.173065 3.394708 2.509545 7 H 3.396630 2.172249 1.102293 3.800883 4.310562 8 H 2.172308 3.396727 3.800638 1.102253 2.516310 9 C 2.889538 2.494705 1.489884 2.518533 3.984189 10 H 3.837717 3.395777 2.154652 3.293304 4.934805 11 H 3.467554 2.976312 2.118032 3.259203 4.495772 12 C 2.493904 2.888869 2.519140 1.489634 3.470966 13 H 2.972153 3.461664 3.256009 2.117671 3.806784 14 H 3.396807 3.840472 3.297702 2.155160 4.314250 15 O 4.537587 4.533710 3.699926 3.710505 5.411610 16 C 2.985457 2.634596 2.170289 2.923179 3.768442 17 H 3.277290 2.643993 2.427365 3.630177 3.888180 18 C 2.636565 2.986449 2.919249 2.170977 3.268838 19 H 2.647925 3.284193 3.631352 2.423357 2.902035 20 O 4.516733 5.154427 4.819418 3.357074 5.115644 21 O 5.164153 4.520986 3.366133 4.840239 6.108800 22 C 4.181959 3.779142 2.824883 3.769904 5.088779 23 C 3.779629 4.176938 3.756081 2.825554 4.492625 6 7 8 9 10 6 H 0.000000 7 H 2.516177 0.000000 8 H 4.310829 4.881607 0.000000 9 C 3.471878 2.206159 3.506190 0.000000 10 H 4.313832 2.489507 4.167472 1.124070 0.000000 11 H 3.810918 2.592116 4.215966 1.126205 1.800289 12 C 3.983324 3.507146 2.206037 1.522016 2.180578 13 H 4.488690 4.212611 2.594549 2.170194 2.904836 14 H 4.937803 4.173131 2.488216 2.180379 2.293740 15 O 5.406065 4.092498 4.108396 3.338852 2.746138 16 C 3.265133 2.558594 3.666833 2.835796 2.890528 17 H 2.895448 2.508406 4.405373 3.519969 3.665767 18 C 3.771294 3.663408 2.559822 3.186887 3.397012 19 H 3.899490 4.408487 2.500695 4.055038 4.419202 20 O 6.103543 5.580295 3.097359 4.311930 4.144995 21 O 5.111660 3.098088 5.601408 3.475459 2.698562 22 C 4.487438 2.945153 4.459725 2.945573 2.416193 23 C 5.085887 4.444721 2.952150 3.470846 3.308175 11 12 13 14 15 11 H 0.000000 12 C 2.169823 0.000000 13 H 2.260521 1.126259 0.000000 14 H 2.900347 1.123943 1.799739 0.000000 15 O 4.380322 3.349371 4.394110 2.769971 0.000000 16 C 3.888833 3.195558 4.282116 3.414765 2.360184 17 H 4.442735 4.061695 5.081269 4.435255 3.342447 18 C 4.275543 2.834383 3.888289 2.894196 2.360468 19 H 5.078299 3.514503 4.437770 3.661568 3.341741 20 O 5.312653 3.450142 4.278205 2.669564 2.233988 21 O 4.299034 4.347109 5.349953 4.193445 2.233877 22 C 3.966531 3.492689 4.579513 3.343014 1.409554 23 C 4.557575 2.937730 3.962876 2.413362 1.409744 16 17 18 19 20 16 C 0.000000 17 H 1.092525 0.000000 18 C 1.410124 2.234143 0.000000 19 H 2.234309 2.693471 1.092551 0.000000 20 O 3.538697 4.535184 2.503143 2.934398 0.000000 21 O 2.503129 2.931773 3.538934 4.532423 4.437640 22 C 1.488043 2.248286 2.330119 3.345381 3.406685 23 C 2.329879 3.346843 1.488123 2.249041 1.220486 21 22 23 21 O 0.000000 22 C 1.220526 0.000000 23 C 3.406738 2.279605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.312901 0.672486 -0.668592 2 6 0 2.299268 -0.724161 -0.653107 3 6 0 1.354263 -1.362781 0.149130 4 6 0 1.382166 1.347255 0.120419 5 1 0 2.927686 1.214792 -1.401237 6 1 0 2.903637 -1.294479 -1.373036 7 1 0 1.184119 -2.447929 0.056636 8 1 0 1.232917 2.433153 0.004172 9 6 0 0.952050 -0.750320 1.446386 10 1 0 -0.064158 -1.120383 1.752829 11 1 0 1.671968 -1.120853 2.229177 12 6 0 0.971419 0.771499 1.431450 13 1 0 1.704839 1.139278 2.203003 14 1 0 -0.033046 1.173088 1.736450 15 8 0 -2.077568 0.014683 0.269900 16 6 0 -0.297275 -0.711209 -1.099080 17 1 0 0.057869 -1.360140 -1.903053 18 6 0 -0.286770 0.698852 -1.107331 19 1 0 0.074855 1.333224 -1.920022 20 8 0 -1.856401 2.231085 0.098588 21 8 0 -1.904162 -2.206294 0.104370 22 6 0 -1.434621 -1.132684 -0.237062 23 6 0 -1.412675 1.146807 -0.243511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197946 0.8824683 0.6764996 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8515896017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.519941 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390236 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276640 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411561 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.373523 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.373880 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.542D-04 DiagD=F ESCF= -1.374091 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= -1.373999 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.177D-04 DiagD=F ESCF= -1.374001 Diff=-0.200D-05 RMSDP= 0.169D-04. It= 10 PL= 0.831D-05 DiagD=F ESCF= -1.374004 Diff=-0.322D-05 RMSDP= 0.424D-05. It= 11 PL= 0.765D-05 DiagD=F ESCF= -1.374003 Diff= 0.103D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.559D-05 DiagD=F ESCF= -1.374003 Diff=-0.162D-06 RMSDP= 0.919D-05. It= 13 PL= 0.232D-04 DiagD=F ESCF= -1.374003 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.580D-05 DiagD=F ESCF= -1.374003 Diff= 0.118D-06 RMSDP= 0.276D-05. It= 15 PL= 0.458D-05 DiagD=F ESCF= -1.374003 Diff=-0.119D-06 RMSDP= 0.915D-05. It= 16 PL= 0.742D-06 DiagD=F ESCF= -1.374004 Diff=-0.736D-06 RMSDP= 0.127D-06. It= 17 PL= 0.397D-06 DiagD=F ESCF= -1.374003 Diff= 0.574D-06 RMSDP= 0.941D-07. Energy= -0.050494687238 NIter= 18. Dipole moment= 2.069394 -0.017084 -0.703845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049409 -0.000035094 -0.000020795 2 6 -0.000064340 0.000031337 -0.000077869 3 6 0.000061308 -0.000145664 0.000004043 4 6 0.000002795 0.000106758 -0.000019406 5 1 0.000003416 -0.000005843 0.000000413 6 1 -0.000008757 -0.000003047 0.000011550 7 1 -0.000009959 0.000013001 0.000045462 8 1 -0.000003406 -0.000003770 0.000026341 9 6 0.000072040 -0.000119333 0.000049895 10 1 0.000044601 0.000092356 -0.000018334 11 1 -0.000000812 -0.000020847 -0.000012162 12 6 -0.000044151 -0.000028734 0.000152379 13 1 0.000017325 -0.000022561 0.000012296 14 1 0.000021158 -0.000037207 -0.000072289 15 8 -0.000015927 0.000126079 0.000081839 16 6 -0.000008111 0.000164025 -0.000049993 17 1 -0.000018590 -0.000038220 0.000068180 18 6 -0.000086823 -0.000053461 0.000081921 19 1 -0.000066179 0.000018893 0.000016104 20 8 -0.000019978 0.000074514 -0.000321401 21 8 0.000019575 0.000029670 -0.000040272 22 6 -0.000013949 -0.000093201 0.000044314 23 6 0.000069355 -0.000049650 0.000037783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321401 RMS 0.000069711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227047 RMS 0.000053859 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 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.07112 0.00162 0.01001 0.01302 0.01423 Eigenvalues --- 0.01743 0.01978 0.02102 0.02225 0.02524 Eigenvalues --- 0.03046 0.03088 0.03136 0.03644 0.04180 Eigenvalues --- 0.04373 0.04824 0.04929 0.05940 0.06323 Eigenvalues --- 0.06421 0.07575 0.08502 0.09947 0.10386 Eigenvalues --- 0.10413 0.11131 0.11377 0.11503 0.12658 Eigenvalues --- 0.13754 0.14356 0.14820 0.17215 0.18427 Eigenvalues --- 0.20298 0.22812 0.23146 0.25528 0.25818 Eigenvalues --- 0.27937 0.30187 0.32716 0.34037 0.35199 Eigenvalues --- 0.35771 0.35899 0.36720 0.36937 0.37692 Eigenvalues --- 0.39836 0.41265 0.42423 0.44085 0.44720 Eigenvalues --- 0.49754 0.52239 0.56586 0.69771 0.72657 Eigenvalues --- 0.84606 1.21083 1.229151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14323 0.11771 -0.00054 -0.15024 0.13587 R6 R7 R8 R9 R10 1 -0.00202 -0.18049 0.01041 0.02845 0.00409 R11 R12 R13 R14 R15 1 0.01165 0.00999 -0.00741 -0.01299 -0.10294 R16 R17 R18 R19 R20 1 -0.00559 0.01497 -0.09559 -0.00875 -0.00251 R21 R22 R23 R24 R25 1 0.00630 0.16526 0.00906 -0.00454 -0.01367 R26 R27 A1 A2 A3 1 0.00666 0.00467 -0.04996 0.05555 -0.01461 A4 A5 A6 A7 A8 1 -0.06033 0.06114 -0.01255 -0.04919 -0.01204 A9 A10 A11 A12 A13 1 -0.03088 -0.04575 0.00564 -0.02243 -0.04869 A14 A15 A16 A17 A18 1 0.06025 -0.05597 -0.01210 0.02126 0.04010 A19 A20 A21 A22 A23 1 -0.05370 -0.05364 0.04170 -0.03760 0.03882 A24 A25 A26 A27 A28 1 0.01461 0.00143 -0.05812 0.00315 -0.10550 A29 A30 A31 A32 A33 1 0.02247 -0.03860 -0.08159 -0.02403 0.02775 A34 A35 A36 A37 A38 1 -0.03050 -0.04227 0.06084 0.02946 -0.00768 A39 A40 A41 A42 A43 1 -0.02178 0.02064 -0.01276 -0.00079 0.02911 A44 A45 D1 D2 D3 1 -0.01338 -0.01572 0.02462 -0.05429 0.08614 D4 D5 D6 D7 D8 1 0.00723 0.01682 0.19737 -0.03789 0.14266 D9 D10 D11 D12 D13 1 0.02238 -0.24344 0.09415 -0.17166 0.18498 D14 D15 D16 D17 D18 1 0.17883 0.23603 -0.07338 -0.07953 -0.02233 D19 D20 D21 D22 D23 1 -0.18802 -0.14380 -0.13842 -0.00986 0.03436 D24 D25 D26 D27 D28 1 0.03973 0.13795 0.09814 0.04626 -0.02532 D29 D30 D31 D32 D33 1 -0.07057 -0.10303 0.06353 0.01828 -0.01418 D34 D35 D36 D37 D38 1 0.04287 -0.00239 -0.03485 -0.00108 0.02875 D39 D40 D41 D42 D43 1 0.00878 -0.05427 0.03130 -0.02324 -0.03468 D44 D45 D46 D47 D48 1 -0.06477 -0.04898 0.00720 0.06335 0.06047 D49 D50 D51 D52 D53 1 -0.03340 -0.03996 -0.04323 -0.05123 -0.19668 D54 D55 D56 D57 D58 1 0.18235 0.03690 0.24391 0.19802 0.20170 D59 D60 D61 D62 D63 1 -0.01707 -0.06296 -0.05929 0.01916 0.00039 D64 D65 D66 D67 1 0.00457 -0.15327 -0.17204 -0.16786 RFO step: Lambda0=9.482789805D-08 Lambda=-1.19494700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853909 RMS(Int)= 0.00004491 Iteration 2 RMS(Cart)= 0.00005410 RMS(Int)= 0.00001358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63957 0.00003 0.00000 -0.00040 -0.00040 2.63917 R2 2.63488 0.00005 0.00000 0.00101 0.00101 2.63589 R3 2.07769 0.00000 0.00000 0.00003 0.00003 2.07772 R4 5.00385 0.00004 0.00000 -0.01745 -0.01745 4.98640 R5 2.63510 -0.00001 0.00000 0.00037 0.00037 2.63548 R6 2.07769 -0.00001 0.00000 0.00001 0.00001 2.07769 R7 4.99642 -0.00008 0.00000 -0.00833 -0.00832 4.98810 R8 2.08303 -0.00002 0.00000 -0.00046 -0.00046 2.08257 R9 2.81547 0.00002 0.00000 0.00015 0.00015 2.81563 R10 2.08296 -0.00001 0.00000 -0.00024 -0.00024 2.08271 R11 2.81500 0.00005 0.00000 0.00086 0.00087 2.81587 R12 2.12418 -0.00001 0.00000 -0.00066 -0.00065 2.12353 R13 2.12822 0.00000 0.00000 0.00004 0.00004 2.12826 R14 2.87619 0.00005 0.00000 0.00142 0.00143 2.87762 R15 4.56594 -0.00002 0.00000 0.02436 0.02436 4.59030 R16 2.12832 0.00000 0.00000 -0.00016 -0.00016 2.12816 R17 2.12394 0.00015 0.00000 0.00062 0.00061 2.12455 R18 4.56059 0.00008 0.00000 0.02269 0.02268 4.58327 R19 2.66367 0.00005 0.00000 -0.00101 -0.00102 2.66265 R20 2.66403 -0.00008 0.00000 -0.00048 -0.00048 2.66355 R21 2.06457 0.00002 0.00000 0.00052 0.00051 2.06509 R22 2.66475 -0.00003 0.00000 0.00073 0.00072 2.66547 R23 2.81199 -0.00004 0.00000 -0.00018 -0.00019 2.81180 R24 2.06462 -0.00005 0.00000 -0.00097 -0.00097 2.06365 R25 2.81215 -0.00008 0.00000 -0.00037 -0.00036 2.81178 R26 2.30638 0.00013 0.00000 -0.00009 -0.00009 2.30630 R27 2.30646 -0.00003 0.00000 -0.00007 -0.00007 2.30639 A1 2.06133 0.00002 0.00000 0.00076 0.00075 2.06209 A2 2.10138 -0.00001 0.00000 -0.00024 -0.00024 2.10114 A3 2.10788 0.00000 0.00000 -0.00053 -0.00053 2.10735 A4 2.06113 0.00004 0.00000 0.00063 0.00063 2.06176 A5 2.10139 -0.00001 0.00000 0.00006 0.00007 2.10145 A6 2.10793 -0.00003 0.00000 -0.00048 -0.00048 2.10745 A7 2.10271 0.00005 0.00000 0.00166 0.00166 2.10437 A8 2.08934 -0.00006 0.00000 -0.00197 -0.00197 2.08737 A9 2.02203 0.00001 0.00000 0.00003 0.00003 2.02206 A10 2.10304 0.00003 0.00000 0.00035 0.00035 2.10339 A11 2.08868 -0.00005 0.00000 -0.00105 -0.00105 2.08763 A12 2.02223 0.00002 0.00000 0.00011 0.00010 2.02233 A13 1.92420 0.00005 0.00000 -0.00186 -0.00188 1.92232 A14 1.87275 -0.00004 0.00000 -0.00057 -0.00056 1.87218 A15 1.98127 0.00004 0.00000 0.00079 0.00079 1.98206 A16 1.85469 0.00001 0.00000 0.00055 0.00056 1.85525 A17 1.92128 -0.00009 0.00000 0.00205 0.00207 1.92335 A18 1.90462 0.00002 0.00000 -0.00105 -0.00105 1.90357 A19 1.86495 0.00005 0.00000 -0.00364 -0.00370 1.86125 A20 1.98079 0.00000 0.00000 -0.00014 -0.00014 1.98065 A21 1.87250 0.00001 0.00000 0.00009 0.00009 1.87259 A22 1.92533 -0.00003 0.00000 -0.00008 -0.00008 1.92525 A23 1.90506 -0.00002 0.00000 -0.00091 -0.00091 1.90415 A24 1.92114 0.00002 0.00000 0.00039 0.00039 1.92153 A25 1.85396 0.00003 0.00000 0.00069 0.00069 1.85465 A26 1.85914 0.00009 0.00000 0.00052 0.00047 1.85961 A27 1.88344 0.00002 0.00000 0.00003 0.00002 1.88346 A28 2.19841 0.00003 0.00000 -0.00127 -0.00127 2.19715 A29 2.10193 -0.00005 0.00000 0.00000 0.00001 2.10195 A30 1.86744 0.00002 0.00000 -0.00003 -0.00005 1.86739 A31 2.19867 0.00001 0.00000 -0.00151 -0.00151 2.19716 A32 1.86709 0.00001 0.00000 -0.00059 -0.00059 1.86649 A33 2.10299 -0.00004 0.00000 -0.00053 -0.00054 2.10246 A34 1.52916 0.00013 0.00000 0.02051 0.02052 1.54967 A35 1.61293 -0.00012 0.00000 -0.00721 -0.00725 1.60568 A36 1.56309 0.00002 0.00000 -0.00896 -0.00893 1.55416 A37 1.90332 -0.00005 0.00000 0.00021 0.00022 1.90354 A38 2.02631 0.00000 0.00000 -0.00098 -0.00096 2.02535 A39 2.35356 0.00005 0.00000 0.00078 0.00074 2.35430 A40 1.55037 -0.00003 0.00000 -0.00461 -0.00463 1.54574 A41 1.61781 -0.00019 0.00000 -0.00821 -0.00822 1.60959 A42 1.53899 0.00023 0.00000 0.01240 0.01242 1.55141 A43 1.90340 0.00001 0.00000 0.00047 0.00046 1.90386 A44 2.02628 -0.00005 0.00000 -0.00096 -0.00096 2.02532 A45 2.35351 0.00004 0.00000 0.00049 0.00049 2.35400 D1 0.00159 0.00003 0.00000 -0.00263 -0.00263 -0.00104 D2 2.97370 0.00003 0.00000 -0.00124 -0.00124 2.97246 D3 -2.97149 0.00000 0.00000 -0.00248 -0.00248 -2.97397 D4 0.00062 0.00000 0.00000 -0.00109 -0.00109 -0.00047 D5 -2.94779 -0.00003 0.00000 -0.00031 -0.00031 -2.94811 D6 0.60097 -0.00003 0.00000 0.00134 0.00134 0.60231 D7 0.02463 0.00000 0.00000 -0.00044 -0.00043 0.02420 D8 -2.70980 0.00000 0.00000 0.00122 0.00122 -2.70858 D9 2.94788 0.00000 0.00000 0.00058 0.00058 2.94846 D10 -0.60054 0.00000 0.00000 -0.00021 -0.00021 -0.60075 D11 -0.02357 0.00000 0.00000 -0.00087 -0.00087 -0.02444 D12 2.71120 0.00000 0.00000 -0.00167 -0.00167 2.70954 D13 2.73599 -0.00006 0.00000 0.00642 0.00641 2.74241 D14 -1.53456 -0.00004 0.00000 0.00579 0.00579 -1.52878 D15 0.57121 -0.00002 0.00000 0.00457 0.00457 0.57578 D16 -0.79427 -0.00005 0.00000 0.00606 0.00606 -0.78821 D17 1.21836 -0.00003 0.00000 0.00543 0.00543 1.22379 D18 -2.95905 -0.00001 0.00000 0.00421 0.00421 -2.95484 D19 -0.57859 0.00002 0.00000 0.00341 0.00341 -0.57519 D20 1.52727 -0.00001 0.00000 0.00224 0.00224 1.52951 D21 -2.74371 0.00002 0.00000 0.00306 0.00306 -2.74064 D22 2.95195 0.00002 0.00000 0.00491 0.00491 2.95686 D23 -1.22537 -0.00001 0.00000 0.00375 0.00375 -1.22163 D24 0.78684 0.00001 0.00000 0.00457 0.00457 0.79141 D25 -0.73449 -0.00006 0.00000 -0.01255 -0.01254 -0.74703 D26 -2.75846 -0.00005 0.00000 -0.01124 -0.01123 -2.76970 D27 1.46455 -0.00003 0.00000 -0.01139 -0.01139 1.45316 D28 0.00506 0.00001 0.00000 -0.00574 -0.00574 -0.00067 D29 -2.08233 0.00001 0.00000 -0.00512 -0.00513 -2.08746 D30 2.17245 -0.00002 0.00000 -0.00564 -0.00565 2.16680 D31 -2.16130 -0.00002 0.00000 -0.00546 -0.00544 -2.16675 D32 2.03449 -0.00001 0.00000 -0.00484 -0.00483 2.02966 D33 0.00609 -0.00004 0.00000 -0.00536 -0.00536 0.00073 D34 2.09277 0.00000 0.00000 -0.00668 -0.00668 2.08610 D35 0.00538 0.00001 0.00000 -0.00607 -0.00607 -0.00069 D36 -2.02302 -0.00002 0.00000 -0.00659 -0.00659 -2.02962 D37 -1.84020 -0.00004 0.00000 0.01466 0.01466 -1.82554 D38 0.06187 -0.00008 0.00000 0.01570 0.01564 0.07750 D39 2.41588 -0.00003 0.00000 0.01579 0.01585 2.43173 D40 0.74824 -0.00001 0.00000 -0.01005 -0.01005 0.73819 D41 -1.45089 -0.00001 0.00000 -0.01010 -0.01008 -1.46097 D42 2.77209 0.00000 0.00000 -0.00961 -0.00960 2.76248 D43 1.82301 0.00001 0.00000 0.01244 0.01246 1.83547 D44 -0.07982 0.00000 0.00000 0.01213 0.01209 -0.06773 D45 -2.43282 -0.00005 0.00000 0.01122 0.01121 -2.42161 D46 1.61408 -0.00003 0.00000 -0.00594 -0.00596 1.60812 D47 0.01306 0.00005 0.00000 -0.00536 -0.00536 0.00771 D48 -3.12731 0.00006 0.00000 -0.00579 -0.00580 -3.13311 D49 -1.62281 0.00012 0.00000 0.01318 0.01319 -1.60962 D50 -0.00933 -0.00009 0.00000 0.00290 0.00290 -0.00644 D51 3.13501 -0.00012 0.00000 0.00158 0.00159 3.13660 D52 0.00374 -0.00001 0.00000 -0.00106 -0.00106 0.00268 D53 2.64447 -0.00008 0.00000 -0.00648 -0.00647 2.63801 D54 -2.63477 0.00000 0.00000 0.00149 0.00147 -2.63330 D55 0.00596 -0.00006 0.00000 -0.00393 -0.00393 0.00203 D56 2.05808 -0.00009 0.00000 -0.01055 -0.01055 2.04752 D57 -2.68384 0.00000 0.00000 0.00868 0.00867 -2.67517 D58 0.45621 -0.00001 0.00000 0.00923 0.00923 0.46545 D59 -1.55320 -0.00008 0.00000 -0.01337 -0.01336 -1.56656 D60 -0.01193 0.00001 0.00000 0.00586 0.00586 -0.00607 D61 3.12812 0.00000 0.00000 0.00641 0.00642 3.13454 D62 1.56727 0.00000 0.00000 -0.00692 -0.00694 1.56032 D63 0.00185 0.00010 0.00000 0.00078 0.00078 0.00263 D64 3.13996 0.00014 0.00000 0.00245 0.00244 -3.14079 D65 -2.04218 -0.00004 0.00000 -0.01231 -0.01233 -2.05451 D66 2.67559 0.00005 0.00000 -0.00461 -0.00460 2.67098 D67 -0.46949 0.00009 0.00000 -0.00294 -0.00294 -0.47244 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.032777 0.001800 NO RMS Displacement 0.008552 0.001200 NO Predicted change in Energy=-5.999425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252382 0.684981 0.323662 2 6 0 1.264171 -0.710966 0.364263 3 6 0 0.077278 -1.387015 0.082755 4 6 0 0.054721 1.323878 0.002671 5 1 0 2.193096 1.251052 0.382704 6 1 0 2.214126 -1.256995 0.455193 7 1 0 0.077440 -2.477611 -0.075712 8 1 0 0.038223 2.403351 -0.219010 9 6 0 -1.224736 -0.790279 0.493443 10 1 0 -2.056651 -1.204564 -0.138252 11 1 0 -1.429870 -1.128778 1.547825 12 6 0 -1.238073 0.731760 0.448156 13 1 0 -1.450321 1.129286 1.480238 14 1 0 -2.078198 1.091386 -0.206696 15 8 0 -2.037011 -0.122233 -2.701327 16 6 0 0.115022 -0.794402 -2.004307 17 1 0 0.987110 -1.434494 -2.159065 18 6 0 0.106735 0.615522 -2.044053 19 1 0 0.970221 1.255573 -2.237100 20 8 0 -1.803524 2.098566 -2.690094 21 8 0 -1.773641 -2.335690 -2.573799 22 6 0 -1.237867 -1.249262 -2.424742 23 6 0 -1.252494 1.028839 -2.486320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396587 0.000000 3 C 2.394175 1.394633 0.000000 4 C 1.394854 2.394599 2.712169 0.000000 5 H 1.099483 2.170888 3.395003 2.173102 0.000000 6 H 2.171065 1.099469 2.172955 3.395395 2.509182 7 H 3.397348 2.173233 1.102049 3.802364 4.311504 8 H 2.172895 3.397370 3.802560 1.102124 2.516610 9 C 2.888136 2.493518 1.489966 2.519430 3.982570 10 H 3.838417 3.394704 2.153088 3.297085 4.935767 11 H 3.461614 2.972077 2.117690 3.256843 4.488538 12 C 2.494003 2.889588 2.520491 1.490092 3.470859 13 H 2.973160 3.464158 3.258571 2.118070 3.807084 14 H 3.396941 3.840038 3.297322 2.155744 4.314723 15 O 4.541175 4.543375 3.717661 3.711898 5.412112 16 C 2.983555 2.633938 2.169894 2.918682 3.768301 17 H 3.275130 2.639591 2.419876 3.626440 3.889363 18 C 2.631237 2.983155 2.921358 2.166461 3.262812 19 H 2.638691 3.274259 3.627995 2.420616 2.891161 20 O 4.518796 5.160748 4.834810 3.362173 5.112078 21 O 5.164935 4.527719 3.373895 4.834620 6.110698 22 C 4.182866 3.785301 2.834806 3.766188 5.089678 23 C 3.780033 4.181668 3.768925 2.826825 4.489183 6 7 8 9 10 6 H 0.000000 7 H 2.517378 0.000000 8 H 4.311292 4.883222 0.000000 9 C 3.470599 2.206057 3.507410 0.000000 10 H 4.312130 2.485740 4.172777 1.123723 0.000000 11 H 3.806441 2.593686 4.213423 1.126225 1.800404 12 C 3.984077 3.507859 2.206413 1.522771 2.182498 13 H 4.491461 4.214823 2.593539 2.170111 2.904135 14 H 4.937311 4.171531 2.490109 2.181572 2.297071 15 O 5.415115 4.112489 4.104519 3.363426 2.782297 16 C 3.266400 2.560094 3.663169 2.834381 2.892500 17 H 2.893341 2.501190 4.403777 3.513270 3.660741 18 C 3.767445 3.666428 2.555740 3.191860 3.409550 19 H 3.886996 4.405147 2.501740 4.056995 4.429378 20 O 6.106893 5.595929 3.096964 4.337664 4.181703 21 O 5.122565 3.112408 5.593425 3.478155 2.700265 22 C 4.495591 2.959192 4.453678 2.954089 2.429082 23 C 5.088713 4.458133 2.948886 3.491268 3.338890 11 12 13 14 15 11 H 0.000000 12 C 2.169714 0.000000 13 H 2.259167 1.126174 0.000000 14 H 2.903067 1.124266 1.800392 0.000000 15 O 4.408747 3.359591 4.404088 2.774482 0.000000 16 C 3.887948 3.189766 4.277022 3.405556 2.359850 17 H 4.435796 4.054836 5.075289 4.425824 3.340865 18 C 4.278472 2.834277 3.887030 2.894177 2.360496 19 H 5.076536 3.515898 4.437744 3.666382 3.340255 20 O 5.339974 3.469367 4.296036 2.693905 2.233068 21 O 4.308434 4.339159 5.342828 4.176216 2.232716 22 C 3.979029 3.489699 4.577280 3.332344 1.409016 23 C 4.578330 2.949511 3.972758 2.425363 1.409490 16 17 18 19 20 16 C 0.000000 17 H 1.092797 0.000000 18 C 1.410508 2.234021 0.000000 19 H 2.233373 2.691252 1.092035 0.000000 20 O 3.538416 4.533447 2.503174 2.934196 0.000000 21 O 2.503386 2.933582 3.539223 4.532033 4.435882 22 C 1.487942 2.248425 2.330300 3.344408 3.405633 23 C 2.329516 3.345285 1.487930 2.248107 1.220440 21 22 23 21 O 0.000000 22 C 1.220491 0.000000 23 C 3.405776 2.278981 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.304268 0.698007 -0.666777 2 6 0 2.305825 -0.698579 -0.666879 3 6 0 1.372554 -1.357215 0.133251 4 6 0 1.368714 1.354951 0.132460 5 1 0 2.910868 1.254891 -1.395323 6 1 0 2.913207 -1.254290 -1.395648 7 1 0 1.213311 -2.442876 0.030819 8 1 0 1.207932 2.440343 0.028770 9 6 0 0.972852 -0.762242 1.439483 10 1 0 -0.034217 -1.152097 1.750256 11 1 0 1.705803 -1.128746 2.212039 12 6 0 0.970044 0.760526 1.439402 13 1 0 1.700926 1.130416 2.212229 14 1 0 -0.039383 1.144968 1.751225 15 8 0 -2.085213 0.001908 0.266050 16 6 0 -0.292919 -0.706284 -1.095948 17 1 0 0.066401 -1.348486 -1.903828 18 6 0 -0.291373 0.704221 -1.098073 19 1 0 0.066932 1.342762 -1.908274 20 8 0 -1.880242 2.219633 0.103968 21 8 0 -1.890006 -2.216237 0.102507 22 6 0 -1.429294 -1.138624 -0.238215 23 6 0 -1.425354 1.140353 -0.239114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203960 0.8798276 0.6748579 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6392219410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.528183 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388940 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276382 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.339D-02 DiagD=F ESCF= -1.411510 Diff=-0.135D+00 RMSDP= 0.291D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.373415 Diff= 0.381D-01 RMSDP= 0.116D-03. It= 6 PL= 0.676D-03 DiagD=F ESCF= -1.373764 Diff=-0.349D-03 RMSDP= 0.108D-03. It= 7 PL= 0.766D-04 DiagD=F ESCF= -1.373958 Diff=-0.194D-03 RMSDP= 0.109D-04. It= 8 PL= 0.319D-04 DiagD=F ESCF= -1.373870 Diff= 0.874D-04 RMSDP= 0.727D-05. It= 9 PL= 0.146D-04 DiagD=F ESCF= -1.373871 Diff=-0.874D-06 RMSDP= 0.104D-04. It= 10 PL= 0.789D-05 DiagD=F ESCF= -1.373873 Diff=-0.127D-05 RMSDP= 0.267D-05. It= 11 PL= 0.573D-05 DiagD=F ESCF= -1.373872 Diff= 0.393D-06 RMSDP= 0.202D-05. 3-point extrapolation. It= 12 PL= 0.404D-05 DiagD=F ESCF= -1.373872 Diff=-0.646D-07 RMSDP= 0.546D-05. It= 13 PL= 0.162D-04 DiagD=F ESCF= -1.373872 Diff=-0.257D-07 RMSDP= 0.231D-05. It= 14 PL= 0.454D-05 DiagD=F ESCF= -1.373872 Diff= 0.521D-07 RMSDP= 0.175D-05. It= 15 PL= 0.335D-05 DiagD=F ESCF= -1.373872 Diff=-0.483D-07 RMSDP= 0.526D-05. It= 16 PL= 0.437D-06 DiagD=F ESCF= -1.373872 Diff=-0.250D-06 RMSDP= 0.846D-07. It= 17 PL= 0.500D-06 DiagD=F ESCF= -1.373872 Diff= 0.184D-06 RMSDP= 0.604D-07. Energy= -0.050489865895 NIter= 18. Dipole moment= 2.080228 -0.000979 -0.700353 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311505 -0.000434934 0.000171158 2 6 0.000290525 0.000433829 0.000134266 3 6 -0.000458153 0.000625480 -0.000516518 4 6 -0.000436893 -0.000443627 -0.000426212 5 1 0.000005574 0.000005654 0.000011266 6 1 0.000019454 0.000019464 0.000018124 7 1 0.000089394 -0.000063520 0.000017750 8 1 0.000013556 0.000084111 0.000079270 9 6 0.000129282 0.000168367 0.000086350 10 1 -0.000137945 0.000272593 -0.000202954 11 1 -0.000070944 -0.000039484 -0.000018594 12 6 0.000031878 -0.000416279 -0.000145592 13 1 -0.000022247 0.000017347 -0.000018506 14 1 0.000292986 -0.000178856 -0.000047401 15 8 -0.000287877 0.000324635 0.000252983 16 6 0.000416127 -0.000708228 0.000480266 17 1 -0.000157022 0.000016037 -0.000202405 18 6 -0.000332576 0.000085683 0.000528648 19 1 0.000266234 0.000306908 -0.000221256 20 8 0.000027208 0.000281736 -0.000206886 21 8 0.000079972 -0.000255824 -0.000045894 22 6 0.000130412 -0.000355886 0.000222367 23 6 -0.000200450 0.000254792 0.000049771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708228 RMS 0.000266860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000641838 RMS 0.000161515 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 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.07290 0.00422 0.01012 0.01300 0.01408 Eigenvalues --- 0.01620 0.01965 0.02105 0.02220 0.02510 Eigenvalues --- 0.02939 0.03074 0.03137 0.03644 0.04141 Eigenvalues --- 0.04362 0.04762 0.04837 0.05915 0.06302 Eigenvalues --- 0.06421 0.07560 0.08408 0.09795 0.10337 Eigenvalues --- 0.10381 0.10722 0.11325 0.11490 0.12527 Eigenvalues --- 0.13733 0.14273 0.14754 0.17121 0.18195 Eigenvalues --- 0.20277 0.22747 0.23086 0.25413 0.25778 Eigenvalues --- 0.27888 0.30180 0.32714 0.34021 0.35189 Eigenvalues --- 0.35768 0.35887 0.36718 0.36905 0.37647 Eigenvalues --- 0.39639 0.41251 0.42357 0.44083 0.44671 Eigenvalues --- 0.49696 0.52235 0.56468 0.69761 0.72633 Eigenvalues --- 0.84583 1.20931 1.229131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14431 0.11957 -0.00052 -0.16562 0.13570 R6 R7 R8 R9 R10 1 -0.00198 -0.18744 0.00980 0.02716 0.00397 R11 R12 R13 R14 R15 1 0.01265 0.00915 -0.00673 -0.01364 -0.04129 R16 R17 R18 R19 R20 1 -0.00511 0.01359 -0.03389 -0.00711 -0.00373 R21 R22 R23 R24 R25 1 0.00585 0.16587 0.00905 -0.00334 -0.01262 R26 R27 A1 A2 A3 1 0.00681 0.00466 -0.05012 0.05534 -0.01434 A4 A5 A6 A7 A8 1 -0.05927 0.06071 -0.01255 -0.04699 -0.01469 A9 A10 A11 A12 A13 1 -0.02908 -0.04465 0.00215 -0.02207 -0.04650 A14 A15 A16 A17 A18 1 0.05879 -0.05639 -0.01407 0.02475 0.03799 A19 A20 A21 A22 A23 1 -0.06541 -0.05224 0.03891 -0.03578 0.03513 A24 A25 A26 A27 A28 1 0.01666 0.00241 -0.06203 0.00379 -0.10241 A29 A30 A31 A32 A33 1 0.02039 -0.03908 -0.08322 -0.02330 0.02079 A34 A35 A36 A37 A38 1 0.00804 -0.05420 0.04383 0.02955 -0.00859 A39 A40 A41 A42 A43 1 -0.02096 0.01054 -0.02863 0.02627 0.02862 A44 A45 D1 D2 D3 1 -0.01339 -0.01522 0.01740 -0.05806 0.07947 D4 D5 D6 D7 D8 1 0.00401 0.01814 0.20338 -0.03716 0.14808 D9 D10 D11 D12 D13 1 0.01752 -0.24348 0.08591 -0.17508 0.19890 D14 D15 D16 D17 D18 1 0.19068 0.24402 -0.05447 -0.06270 -0.00936 D19 D20 D21 D22 D23 1 -0.18565 -0.14713 -0.14120 -0.00323 0.03529 D24 D25 D26 D27 D28 1 0.04121 0.11478 0.07664 0.02648 -0.03331 D29 D30 D31 D32 D33 1 -0.07336 -0.10603 0.05049 0.01044 -0.02223 D34 D35 D36 D37 D38 1 0.03134 -0.00871 -0.04138 0.02529 0.05566 D39 D40 D41 D42 D43 1 0.03550 -0.07226 0.00873 -0.04309 -0.01243 D44 D45 D46 D47 D48 1 -0.04179 -0.02717 -0.00322 0.05168 0.04982 D49 D50 D51 D52 D53 1 -0.00754 -0.03459 -0.04252 -0.04368 -0.20445 D54 D55 D56 D57 D58 1 0.18789 0.02713 0.21761 0.20833 0.21071 D59 D60 D61 D62 D63 1 -0.04017 -0.04945 -0.04708 0.00576 0.00351 D64 D65 D66 D67 1 0.01357 -0.17980 -0.18205 -0.17199 RFO step: Lambda0=9.765380811D-06 Lambda=-2.68379748D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483767 RMS(Int)= 0.00001702 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00064 0.00000 0.00032 0.00032 2.63949 R2 2.63589 0.00021 0.00000 -0.00084 -0.00084 2.63505 R3 2.07772 0.00001 0.00000 -0.00001 -0.00001 2.07771 R4 4.98640 -0.00010 0.00000 0.01004 0.01004 4.99644 R5 2.63548 0.00029 0.00000 -0.00058 -0.00058 2.63489 R6 2.07769 0.00001 0.00000 0.00001 0.00001 2.07771 R7 4.98810 -0.00009 0.00000 0.00510 0.00510 4.99321 R8 2.08257 0.00006 0.00000 0.00034 0.00034 2.08291 R9 2.81563 -0.00008 0.00000 -0.00041 -0.00041 2.81522 R10 2.08271 0.00007 0.00000 0.00020 0.00020 2.08291 R11 2.81587 -0.00018 0.00000 -0.00061 -0.00061 2.81525 R12 2.12353 -0.00004 0.00000 0.00056 0.00057 2.12410 R13 2.12826 0.00001 0.00000 -0.00008 -0.00008 2.12818 R14 2.87762 -0.00056 0.00000 -0.00138 -0.00138 2.87624 R15 4.59030 -0.00039 0.00000 -0.01838 -0.01838 4.57192 R16 2.12816 -0.00001 0.00000 0.00003 0.00003 2.12819 R17 2.12455 -0.00028 0.00000 -0.00063 -0.00064 2.12392 R18 4.58327 -0.00028 0.00000 -0.01870 -0.01870 4.56457 R19 2.66265 0.00053 0.00000 0.00106 0.00106 2.66371 R20 2.66355 0.00010 0.00000 0.00057 0.00057 2.66412 R21 2.06509 -0.00009 0.00000 -0.00042 -0.00042 2.06466 R22 2.66547 0.00061 0.00000 -0.00078 -0.00078 2.66469 R23 2.81180 0.00009 0.00000 0.00031 0.00031 2.81211 R24 2.06365 0.00045 0.00000 0.00093 0.00093 2.06457 R25 2.81178 0.00021 0.00000 0.00051 0.00051 2.81229 R26 2.30630 0.00027 0.00000 0.00001 0.00001 2.30631 R27 2.30639 0.00020 0.00000 0.00005 0.00005 2.30644 A1 2.06209 -0.00018 0.00000 -0.00036 -0.00036 2.06173 A2 2.10114 0.00009 0.00000 0.00006 0.00006 2.10120 A3 2.10735 0.00008 0.00000 0.00036 0.00036 2.10771 A4 2.06176 -0.00011 0.00000 -0.00025 -0.00025 2.06151 A5 2.10145 0.00002 0.00000 -0.00020 -0.00020 2.10125 A6 2.10745 0.00009 0.00000 0.00039 0.00039 2.10784 A7 2.10437 -0.00021 0.00000 -0.00125 -0.00125 2.10312 A8 2.08737 0.00021 0.00000 0.00162 0.00162 2.08900 A9 2.02206 -0.00003 0.00000 0.00026 0.00026 2.02232 A10 2.10339 -0.00012 0.00000 -0.00035 -0.00035 2.10304 A11 2.08763 0.00015 0.00000 0.00087 0.00088 2.08851 A12 2.02233 -0.00007 0.00000 -0.00019 -0.00019 2.02215 A13 1.92232 0.00011 0.00000 0.00139 0.00138 1.92370 A14 1.87218 0.00014 0.00000 0.00053 0.00053 1.87272 A15 1.98206 -0.00023 0.00000 -0.00044 -0.00044 1.98162 A16 1.85525 -0.00012 0.00000 -0.00006 -0.00006 1.85519 A17 1.92335 0.00006 0.00000 -0.00237 -0.00236 1.92099 A18 1.90357 0.00004 0.00000 0.00106 0.00106 1.90463 A19 1.86125 -0.00011 0.00000 0.00330 0.00328 1.86452 A20 1.98065 0.00007 0.00000 0.00045 0.00045 1.98109 A21 1.87259 -0.00001 0.00000 0.00022 0.00022 1.87281 A22 1.92525 -0.00007 0.00000 -0.00021 -0.00021 1.92504 A23 1.90415 -0.00001 0.00000 0.00102 0.00102 1.90517 A24 1.92153 0.00005 0.00000 -0.00122 -0.00122 1.92031 A25 1.85465 -0.00004 0.00000 -0.00023 -0.00023 1.85442 A26 1.85961 0.00002 0.00000 0.00229 0.00229 1.86190 A27 1.88346 0.00008 0.00000 0.00011 0.00010 1.88356 A28 2.19715 0.00020 0.00000 0.00194 0.00194 2.19909 A29 2.10195 -0.00012 0.00000 -0.00065 -0.00065 2.10130 A30 1.86739 -0.00016 0.00000 0.00018 0.00017 1.86756 A31 2.19716 0.00007 0.00000 0.00154 0.00154 2.19870 A32 1.86649 0.00013 0.00000 0.00057 0.00057 1.86707 A33 2.10246 -0.00026 0.00000 -0.00054 -0.00055 2.10191 A34 1.54967 -0.00018 0.00000 -0.01197 -0.01196 1.53771 A35 1.60568 0.00006 0.00000 0.00477 0.00476 1.61044 A36 1.55416 0.00009 0.00000 0.00558 0.00560 1.55976 A37 1.90354 0.00003 0.00000 -0.00035 -0.00034 1.90320 A38 2.02535 0.00014 0.00000 0.00093 0.00094 2.02628 A39 2.35430 -0.00017 0.00000 -0.00058 -0.00060 2.35370 A40 1.54574 -0.00014 0.00000 0.00103 0.00101 1.54675 A41 1.60959 -0.00006 0.00000 0.00418 0.00418 1.61377 A42 1.55141 0.00019 0.00000 -0.00406 -0.00405 1.54736 A43 1.90386 -0.00009 0.00000 -0.00054 -0.00054 1.90333 A44 2.02532 0.00013 0.00000 0.00114 0.00114 2.02647 A45 2.35400 -0.00004 0.00000 -0.00061 -0.00061 2.35339 D1 -0.00104 -0.00003 0.00000 0.00093 0.00093 -0.00011 D2 2.97246 -0.00005 0.00000 0.00054 0.00054 2.97300 D3 -2.97397 0.00000 0.00000 0.00051 0.00051 -2.97345 D4 -0.00047 -0.00002 0.00000 0.00013 0.00013 -0.00034 D5 -2.94811 -0.00004 0.00000 -0.00090 -0.00090 -2.94901 D6 0.60231 0.00010 0.00000 -0.00182 -0.00182 0.60049 D7 0.02420 -0.00007 0.00000 -0.00052 -0.00052 0.02368 D8 -2.70858 0.00007 0.00000 -0.00143 -0.00143 -2.71001 D9 2.94846 -0.00002 0.00000 -0.00028 -0.00028 2.94818 D10 -0.60075 -0.00013 0.00000 0.00155 0.00156 -0.59920 D11 -0.02444 0.00001 0.00000 0.00016 0.00016 -0.02428 D12 2.70954 -0.00010 0.00000 0.00200 0.00200 2.71154 D13 2.74241 0.00014 0.00000 -0.00574 -0.00574 2.73667 D14 -1.52878 0.00014 0.00000 -0.00480 -0.00480 -1.53358 D15 0.57578 0.00015 0.00000 -0.00337 -0.00337 0.57241 D16 -0.78821 -0.00001 0.00000 -0.00435 -0.00435 -0.79256 D17 1.22379 -0.00001 0.00000 -0.00341 -0.00341 1.22038 D18 -2.95484 0.00000 0.00000 -0.00198 -0.00198 -2.95682 D19 -0.57519 -0.00013 0.00000 -0.00040 -0.00040 -0.57558 D20 1.52951 -0.00010 0.00000 0.00131 0.00131 1.53082 D21 -2.74064 -0.00019 0.00000 0.00104 0.00105 -2.73960 D22 2.95686 0.00002 0.00000 -0.00122 -0.00122 2.95564 D23 -1.22163 0.00005 0.00000 0.00048 0.00048 -1.22114 D24 0.79141 -0.00004 0.00000 0.00022 0.00022 0.79163 D25 -0.74703 0.00035 0.00000 0.00755 0.00756 -0.73947 D26 -2.76970 0.00019 0.00000 0.00626 0.00626 -2.76343 D27 1.45316 0.00018 0.00000 0.00628 0.00628 1.45944 D28 -0.00067 -0.00002 0.00000 0.00268 0.00268 0.00201 D29 -2.08746 -0.00005 0.00000 0.00141 0.00141 -2.08605 D30 2.16680 -0.00003 0.00000 0.00179 0.00179 2.16859 D31 -2.16675 -0.00004 0.00000 0.00301 0.00302 -2.16373 D32 2.02966 -0.00007 0.00000 0.00174 0.00174 2.03140 D33 0.00073 -0.00005 0.00000 0.00212 0.00213 0.00285 D34 2.08610 0.00004 0.00000 0.00381 0.00382 2.08991 D35 -0.00069 0.00002 0.00000 0.00254 0.00254 0.00185 D36 -2.02962 0.00004 0.00000 0.00292 0.00292 -2.02669 D37 -1.82554 0.00005 0.00000 -0.00905 -0.00905 -1.83459 D38 0.07750 0.00008 0.00000 -0.00980 -0.00982 0.06768 D39 2.43173 -0.00009 0.00000 -0.01015 -0.01012 2.42160 D40 0.73819 -0.00002 0.00000 0.00441 0.00441 0.74260 D41 -1.46097 -0.00009 0.00000 0.00487 0.00487 -1.45610 D42 2.76248 -0.00009 0.00000 0.00443 0.00444 2.76692 D43 1.83547 -0.00006 0.00000 -0.00567 -0.00568 1.82980 D44 -0.06773 0.00004 0.00000 -0.00512 -0.00513 -0.07286 D45 -2.42161 0.00007 0.00000 -0.00441 -0.00441 -2.42602 D46 1.60812 0.00007 0.00000 0.00415 0.00414 1.61226 D47 0.00771 0.00008 0.00000 0.00322 0.00322 0.01093 D48 -3.13311 0.00008 0.00000 0.00447 0.00447 -3.12864 D49 -1.60962 0.00003 0.00000 -0.00729 -0.00728 -1.61690 D50 -0.00644 -0.00009 0.00000 -0.00251 -0.00251 -0.00894 D51 3.13660 -0.00011 0.00000 -0.00322 -0.00322 3.13338 D52 0.00268 -0.00002 0.00000 0.00087 0.00087 0.00355 D53 2.63801 -0.00022 0.00000 0.00377 0.00378 2.64178 D54 -2.63330 0.00018 0.00000 -0.00175 -0.00176 -2.63506 D55 0.00203 -0.00001 0.00000 0.00115 0.00114 0.00317 D56 2.04752 0.00021 0.00000 0.00497 0.00496 2.05249 D57 -2.67517 0.00004 0.00000 -0.00607 -0.00607 -2.68123 D58 0.46545 0.00004 0.00000 -0.00765 -0.00765 0.45780 D59 -1.56656 0.00013 0.00000 0.00830 0.00830 -1.55826 D60 -0.00607 -0.00004 0.00000 -0.00273 -0.00273 -0.00880 D61 3.13454 -0.00004 0.00000 -0.00432 -0.00431 3.13023 D62 1.56032 -0.00011 0.00000 0.00331 0.00329 1.56362 D63 0.00263 0.00006 0.00000 0.00079 0.00080 0.00343 D64 -3.14079 0.00009 0.00000 0.00170 0.00170 -3.13909 D65 -2.05451 -0.00019 0.00000 0.00672 0.00671 -2.04780 D66 2.67098 -0.00001 0.00000 0.00420 0.00421 2.67519 D67 -0.47244 0.00002 0.00000 0.00511 0.00511 -0.46732 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.019046 0.001800 NO RMS Displacement 0.004834 0.001200 NO Predicted change in Energy=-8.562839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254057 0.684141 0.324616 2 6 0 1.263480 -0.712004 0.364855 3 6 0 0.075786 -1.385538 0.082235 4 6 0 0.057596 1.324509 0.004010 5 1 0 2.195670 1.248659 0.384067 6 1 0 2.212593 -1.259467 0.456031 7 1 0 0.075393 -2.476252 -0.076673 8 1 0 0.042770 2.404329 -0.216617 9 6 0 -1.226511 -0.787479 0.489307 10 1 0 -2.057717 -1.196414 -0.147322 11 1 0 -1.437346 -1.128691 1.541645 12 6 0 -1.236419 0.733941 0.446912 13 1 0 -1.450091 1.131046 1.478880 14 1 0 -2.074622 1.095246 -0.208902 15 8 0 -2.039640 -0.127448 -2.691249 16 6 0 0.118301 -0.794288 -2.006461 17 1 0 0.990639 -1.433375 -2.162374 18 6 0 0.105912 0.615213 -2.045444 19 1 0 0.966556 1.259468 -2.239969 20 8 0 -1.810078 2.094832 -2.682087 21 8 0 -1.766450 -2.341376 -2.572607 22 6 0 -1.235033 -1.253022 -2.421806 23 6 0 -1.256704 1.025874 -2.480612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396757 0.000000 3 C 2.393876 1.394324 0.000000 4 C 1.394409 2.394108 2.711237 0.000000 5 H 1.099477 2.171070 3.394702 2.172914 0.000000 6 H 2.171100 1.099475 2.172916 3.394889 2.509215 7 H 3.396817 2.172342 1.102230 3.801659 4.310779 8 H 2.172371 3.397025 3.801775 1.102228 2.516222 9 C 2.888945 2.494241 1.489751 2.518916 3.983498 10 H 3.837585 3.395192 2.154135 3.294314 4.934780 11 H 3.465713 2.975386 2.117879 3.258429 4.493393 12 C 2.493974 2.889115 2.519337 1.489768 3.471040 13 H 2.973965 3.464298 3.257624 2.117968 3.808415 14 H 3.396137 3.839046 3.295952 2.155051 4.313994 15 O 4.539004 4.537849 3.708103 3.710930 5.411939 16 C 2.984898 2.634643 2.171183 2.921469 3.768782 17 H 3.276947 2.642291 2.424359 3.629010 3.889700 18 C 2.634421 2.985132 2.920776 2.169262 3.266629 19 H 2.644004 3.280240 3.630724 2.421959 2.897655 20 O 4.518765 5.158386 4.828140 3.361060 5.115010 21 O 5.164409 4.523716 3.369814 4.837853 6.109719 22 C 4.182225 3.781633 2.829493 3.768175 5.089308 23 C 3.780213 4.179501 3.762795 2.826644 4.491649 6 7 8 9 10 6 H 0.000000 7 H 2.516339 0.000000 8 H 4.310916 4.882696 0.000000 9 C 3.471501 2.206183 3.506714 0.000000 10 H 4.313184 2.488601 4.169196 1.124023 0.000000 11 H 3.810212 2.592924 4.214790 1.126185 1.800571 12 C 3.983647 3.507183 2.206081 1.522042 2.180348 13 H 4.491774 4.214196 2.593182 2.170249 2.903587 14 H 4.936296 4.170809 2.489399 2.179779 2.292549 15 O 5.410020 4.101981 4.107326 3.348545 2.759452 16 C 3.265934 2.560259 3.666115 2.835035 2.890182 17 H 2.894730 2.505078 4.405951 3.516298 3.661838 18 C 3.769604 3.665262 2.559205 3.188708 3.400904 19 H 3.894363 4.407905 2.501608 4.055673 4.422302 20 O 6.105816 5.589096 3.099577 4.325044 4.161569 21 O 5.116245 3.104877 5.598722 3.475838 2.697736 22 C 4.490893 2.951806 4.457786 2.948115 2.419357 23 C 5.087503 4.451774 2.952024 3.479882 3.320305 11 12 13 14 15 11 H 0.000000 12 C 2.169841 0.000000 13 H 2.260645 1.126191 0.000000 14 H 2.901108 1.123929 1.799980 0.000000 15 O 4.391199 3.351896 4.395606 2.767355 0.000000 16 C 3.888562 3.192145 4.279529 3.407413 2.360151 17 H 4.439335 4.057761 5.078598 4.427844 3.341818 18 C 4.276687 2.833335 3.886913 2.891029 2.360509 19 H 5.077662 3.514059 4.436949 3.660733 3.341317 20 O 5.326344 3.460021 4.286271 2.680635 2.234125 21 O 4.301858 4.342350 5.345311 4.182397 2.233872 22 C 3.970558 3.489637 4.576613 3.334099 1.409577 23 C 4.566545 2.942114 3.965607 2.415465 1.409790 16 17 18 19 20 16 C 0.000000 17 H 1.092573 0.000000 18 C 1.410094 2.234531 0.000000 19 H 2.234272 2.694068 1.092525 0.000000 20 O 3.538662 4.534574 2.503119 2.933086 0.000000 21 O 2.503256 2.931604 3.539076 4.532774 4.437773 22 C 1.488107 2.247988 2.330255 3.345544 3.406839 23 C 2.329902 3.346600 1.488199 2.248413 1.220445 21 22 23 21 O 0.000000 22 C 1.220516 0.000000 23 C 3.406857 2.279758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.308923 0.685816 -0.667014 2 6 0 2.302931 -0.710908 -0.659471 3 6 0 1.364095 -1.359654 0.141688 4 6 0 1.375688 1.351518 0.126894 5 1 0 2.920044 1.235468 -1.397263 6 1 0 2.909014 -1.273687 -1.383893 7 1 0 1.199792 -2.445160 0.043754 8 1 0 1.221510 2.437418 0.017542 9 6 0 0.961362 -0.756029 1.442765 10 1 0 -0.051367 -1.134843 1.749862 11 1 0 1.686249 -1.124897 2.221717 12 6 0 0.969285 0.765974 1.435092 13 1 0 1.699324 1.135673 2.208831 14 1 0 -0.038721 1.157655 1.741239 15 8 0 -2.080397 0.007554 0.269139 16 6 0 -0.294910 -0.708341 -1.098284 17 1 0 0.062467 -1.354440 -1.903613 18 6 0 -0.289188 0.701735 -1.102606 19 1 0 0.070618 1.339598 -1.913335 20 8 0 -1.869698 2.225284 0.100052 21 8 0 -1.895797 -2.212412 0.102226 22 6 0 -1.430948 -1.136268 -0.237610 23 6 0 -1.419203 1.143457 -0.240816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199582 0.8813376 0.6756921 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7572725829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.522593 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.389607 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276503 Diff=-0.887D+00 RMSDP= 0.238D-02. It= 4 PL= 0.364D-02 DiagD=F ESCF= -1.411688 Diff=-0.135D+00 RMSDP= 0.297D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.373607 Diff= 0.381D-01 RMSDP= 0.123D-03. It= 6 PL= 0.662D-03 DiagD=F ESCF= -1.373982 Diff=-0.375D-03 RMSDP= 0.125D-03. It= 7 PL= 0.711D-04 DiagD=F ESCF= -1.374220 Diff=-0.237D-03 RMSDP= 0.201D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= -1.374119 Diff= 0.101D-03 RMSDP= 0.148D-04. It= 9 PL= 0.243D-04 DiagD=F ESCF= -1.374123 Diff=-0.345D-05 RMSDP= 0.245D-04. It= 10 PL= 0.102D-04 DiagD=F ESCF= -1.374129 Diff=-0.650D-05 RMSDP= 0.516D-05. 4-point extrapolation. It= 11 PL= 0.948D-05 DiagD=F ESCF= -1.374127 Diff= 0.253D-05 RMSDP= 0.391D-05. It= 12 PL= 0.109D-04 DiagD=F ESCF= -1.374127 Diff=-0.573D-07 RMSDP= 0.311D-04. It= 13 PL= 0.138D-04 DiagD=F ESCF= -1.374135 Diff=-0.811D-05 RMSDP= 0.514D-05. It= 14 PL= 0.681D-05 DiagD=F ESCF= -1.374127 Diff= 0.816D-05 RMSDP= 0.389D-05. 3-point extrapolation. It= 15 PL= 0.609D-05 DiagD=F ESCF= -1.374127 Diff=-0.237D-06 RMSDP= 0.129D-04. It= 16 PL= 0.287D-04 DiagD=F ESCF= -1.374127 Diff=-0.636D-07 RMSDP= 0.430D-05. It= 17 PL= 0.637D-05 DiagD=F ESCF= -1.374127 Diff= 0.134D-06 RMSDP= 0.326D-05. It= 18 PL= 0.523D-05 DiagD=F ESCF= -1.374127 Diff=-0.166D-06 RMSDP= 0.117D-04. It= 19 PL= 0.109D-05 DiagD=F ESCF= -1.374128 Diff=-0.118D-05 RMSDP= 0.345D-06. It= 20 PL= 0.634D-06 DiagD=F ESCF= -1.374127 Diff= 0.952D-06 RMSDP= 0.267D-06. It= 21 PL= 0.310D-06 DiagD=F ESCF= -1.374127 Diff=-0.110D-08 RMSDP= 0.341D-06. It= 22 PL= 0.272D-06 DiagD=F ESCF= -1.374127 Diff=-0.132D-08 RMSDP= 0.113D-06. It= 23 PL= 0.198D-06 DiagD=F ESCF= -1.374127 Diff= 0.186D-09 RMSDP= 0.852D-07. Energy= -0.050499232540 NIter= 24. Dipole moment= 2.072619 -0.008279 -0.701565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101627 -0.000016322 0.000055299 2 6 0.000039074 0.000048473 0.000042328 3 6 -0.000017143 0.000041661 -0.000110157 4 6 -0.000081110 -0.000066107 0.000039418 5 1 0.000006750 -0.000001065 -0.000016273 6 1 0.000000189 0.000000056 0.000002796 7 1 -0.000000393 0.000003742 0.000032946 8 1 -0.000000658 0.000005457 0.000003232 9 6 0.000012577 -0.000109502 0.000044485 10 1 -0.000000053 0.000066268 -0.000022390 11 1 -0.000028219 -0.000029921 -0.000009427 12 6 -0.000018816 -0.000038770 0.000054372 13 1 0.000017769 -0.000015412 0.000016041 14 1 0.000014581 0.000032041 -0.000072783 15 8 -0.000037918 0.000182774 0.000205910 16 6 0.000014435 -0.000101989 0.000040158 17 1 -0.000011605 0.000029082 -0.000020696 18 6 -0.000102002 -0.000006580 -0.000001091 19 1 0.000011918 0.000025290 -0.000037255 20 8 -0.000060331 0.000072700 -0.000221995 21 8 0.000019284 0.000032270 -0.000015614 22 6 0.000073365 0.000026339 0.000005059 23 6 0.000046680 -0.000180483 -0.000014362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221995 RMS 0.000064249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166620 RMS 0.000039416 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 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.07135 0.00382 0.00936 0.01238 0.01339 Eigenvalues --- 0.01453 0.01990 0.02103 0.02202 0.02397 Eigenvalues --- 0.02893 0.03049 0.03147 0.03624 0.04093 Eigenvalues --- 0.04374 0.04667 0.04829 0.05908 0.06285 Eigenvalues --- 0.06421 0.07547 0.08300 0.09614 0.10279 Eigenvalues --- 0.10384 0.10626 0.11321 0.11490 0.12523 Eigenvalues --- 0.13724 0.14246 0.14746 0.17017 0.18139 Eigenvalues --- 0.20263 0.22748 0.23076 0.25366 0.25785 Eigenvalues --- 0.27910 0.30191 0.32716 0.34022 0.35183 Eigenvalues --- 0.35778 0.35880 0.36715 0.36883 0.37604 Eigenvalues --- 0.39486 0.41238 0.42305 0.44085 0.44666 Eigenvalues --- 0.49669 0.52249 0.56426 0.69766 0.72635 Eigenvalues --- 0.84574 1.20829 1.229111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14430 0.11966 -0.00046 -0.16519 0.13519 R6 R7 R8 R9 R10 1 -0.00193 -0.19661 0.01004 0.02656 0.00370 R11 R12 R13 R14 R15 1 0.01428 0.01024 -0.00720 -0.01383 -0.05508 R16 R17 R18 R19 R20 1 -0.00591 0.01256 -0.05634 -0.00831 0.00030 R21 R22 R23 R24 R25 1 0.00682 0.16556 0.00995 -0.00429 -0.01157 R26 R27 A1 A2 A3 1 0.00562 0.00478 -0.04813 0.05468 -0.01554 A4 A5 A6 A7 A8 1 -0.05916 0.06093 -0.01254 -0.04681 -0.01545 A9 A10 A11 A12 A13 1 -0.02730 -0.04432 0.00010 -0.02188 -0.05039 A14 A15 A16 A17 A18 1 0.05889 -0.05414 -0.01042 0.02333 0.03741 A19 A20 A21 A22 A23 1 -0.06154 -0.05275 0.04122 -0.03702 0.03749 A24 A25 A26 A27 A28 1 0.01310 0.00329 -0.05540 0.00412 -0.10007 A29 A30 A31 A32 A33 1 0.01932 -0.03664 -0.08320 -0.02480 0.01964 A34 A35 A36 A37 A38 1 0.00808 -0.05360 0.04612 0.02835 -0.00730 A39 A40 A41 A42 A43 1 -0.02105 0.00837 -0.03003 0.03470 0.02839 A44 A45 D1 D2 D3 1 -0.01054 -0.01784 0.01296 -0.05996 0.07447 D4 D5 D6 D7 D8 1 0.00155 0.01585 0.20589 -0.03886 0.15118 D9 D10 D11 D12 D13 1 0.01822 -0.24029 0.08406 -0.17445 0.19577 D14 D15 D16 D17 D18 1 0.18995 0.24400 -0.05576 -0.06157 -0.00752 D19 D20 D21 D22 D23 1 -0.18484 -0.14206 -0.13446 0.00210 0.04488 D24 D25 D26 D27 D28 1 0.05249 0.11295 0.07469 0.02394 -0.03474 D29 D30 D31 D32 D33 1 -0.07904 -0.11208 0.05336 0.00906 -0.02398 D34 D35 D36 D37 D38 1 0.03105 -0.01325 -0.04629 0.02578 0.05555 D39 D40 D41 D42 D43 1 0.03527 -0.07906 0.00592 -0.04730 -0.00750 D44 D45 D46 D47 D48 1 -0.03654 -0.01969 -0.00367 0.05090 0.05204 D49 D50 D51 D52 D53 1 -0.00636 -0.03556 -0.04959 -0.03423 -0.20225 D54 D55 D56 D57 D58 1 0.19230 0.02428 0.21322 0.20422 0.20282 D59 D60 D61 D62 D63 1 -0.03809 -0.04709 -0.04848 0.00556 0.00594 D64 D65 D66 D67 1 0.02372 -0.18589 -0.18551 -0.16773 RFO step: Lambda0=6.334522584D-08 Lambda=-3.24705505D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117886 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00004 0.00000 -0.00010 -0.00010 2.63939 R2 2.63505 0.00004 0.00000 0.00006 0.00006 2.63511 R3 2.07771 0.00000 0.00000 -0.00002 -0.00002 2.07770 R4 4.99644 0.00008 0.00000 0.00387 0.00387 5.00031 R5 2.63489 0.00007 0.00000 0.00002 0.00002 2.63492 R6 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R7 4.99321 -0.00001 0.00000 0.00028 0.00028 4.99349 R8 2.08291 -0.00001 0.00000 0.00003 0.00003 2.08294 R9 2.81522 0.00003 0.00000 -0.00001 -0.00001 2.81522 R10 2.08291 0.00000 0.00000 0.00006 0.00006 2.08297 R11 2.81525 -0.00003 0.00000 -0.00004 -0.00004 2.81521 R12 2.12410 -0.00003 0.00000 0.00004 0.00004 2.12414 R13 2.12818 0.00001 0.00000 -0.00006 -0.00006 2.12813 R14 2.87624 -0.00001 0.00000 0.00060 0.00059 2.87684 R15 4.57192 -0.00006 0.00000 -0.00386 -0.00386 4.56806 R16 2.12819 0.00001 0.00000 -0.00011 -0.00011 2.12809 R17 2.12392 0.00010 0.00000 0.00027 0.00027 2.12418 R18 4.56457 0.00004 0.00000 -0.00601 -0.00601 4.55855 R19 2.66371 0.00005 0.00000 -0.00031 -0.00031 2.66340 R20 2.66412 -0.00017 0.00000 -0.00054 -0.00054 2.66358 R21 2.06466 -0.00002 0.00000 -0.00002 -0.00002 2.06465 R22 2.66469 0.00001 0.00000 0.00005 0.00005 2.66474 R23 2.81211 -0.00006 0.00000 -0.00021 -0.00020 2.81191 R24 2.06457 0.00001 0.00000 0.00001 0.00001 2.06458 R25 2.81229 -0.00001 0.00000 0.00006 0.00006 2.81235 R26 2.30631 0.00013 0.00000 0.00005 0.00005 2.30636 R27 2.30644 -0.00004 0.00000 -0.00003 -0.00003 2.30641 A1 2.06173 -0.00005 0.00000 -0.00020 -0.00020 2.06153 A2 2.10120 0.00002 0.00000 0.00011 0.00011 2.10131 A3 2.10771 0.00003 0.00000 0.00008 0.00008 2.10778 A4 2.06151 -0.00001 0.00000 -0.00008 -0.00008 2.06144 A5 2.10125 0.00001 0.00000 0.00008 0.00008 2.10133 A6 2.10784 0.00001 0.00000 -0.00003 -0.00003 2.10781 A7 2.10312 -0.00001 0.00000 -0.00024 -0.00024 2.10287 A8 2.08900 0.00004 0.00000 0.00058 0.00058 2.08958 A9 2.02232 -0.00003 0.00000 -0.00023 -0.00023 2.02209 A10 2.10304 -0.00003 0.00000 -0.00041 -0.00041 2.10263 A11 2.08851 0.00007 0.00000 0.00071 0.00071 2.08921 A12 2.02215 -0.00003 0.00000 -0.00021 -0.00021 2.02194 A13 1.92370 0.00006 0.00000 -0.00030 -0.00030 1.92340 A14 1.87272 0.00002 0.00000 0.00040 0.00040 1.87312 A15 1.98162 -0.00005 0.00000 -0.00028 -0.00028 1.98134 A16 1.85519 -0.00002 0.00000 -0.00003 -0.00003 1.85516 A17 1.92099 -0.00004 0.00000 0.00007 0.00007 1.92106 A18 1.90463 0.00003 0.00000 0.00016 0.00016 1.90479 A19 1.86452 0.00001 0.00000 0.00085 0.00085 1.86537 A20 1.98109 0.00000 0.00000 -0.00022 -0.00022 1.98087 A21 1.87281 -0.00001 0.00000 0.00050 0.00050 1.87331 A22 1.92504 -0.00002 0.00000 -0.00119 -0.00119 1.92385 A23 1.90517 0.00000 0.00000 0.00004 0.00004 1.90521 A24 1.92031 0.00001 0.00000 0.00055 0.00055 1.92086 A25 1.85442 0.00002 0.00000 0.00037 0.00037 1.85479 A26 1.86190 0.00005 0.00000 0.00236 0.00236 1.86426 A27 1.88356 0.00000 0.00000 -0.00020 -0.00020 1.88336 A28 2.19909 0.00000 0.00000 -0.00014 -0.00014 2.19895 A29 2.10130 0.00004 0.00000 0.00051 0.00051 2.10181 A30 1.86756 -0.00005 0.00000 -0.00013 -0.00014 1.86743 A31 2.19870 -0.00003 0.00000 -0.00007 -0.00007 2.19862 A32 1.86707 0.00002 0.00000 -0.00024 -0.00024 1.86683 A33 2.10191 0.00000 0.00000 -0.00030 -0.00030 2.10161 A34 1.53771 0.00004 0.00000 -0.00211 -0.00211 1.53560 A35 1.61044 -0.00002 0.00000 0.00064 0.00064 1.61108 A36 1.55976 -0.00002 0.00000 0.00130 0.00130 1.56106 A37 1.90320 0.00002 0.00000 0.00026 0.00026 1.90346 A38 2.02628 -0.00002 0.00000 -0.00025 -0.00025 2.02603 A39 2.35370 -0.00001 0.00000 -0.00001 -0.00001 2.35369 A40 1.54675 -0.00005 0.00000 -0.00087 -0.00087 1.54588 A41 1.61377 -0.00007 0.00000 -0.00032 -0.00032 1.61345 A42 1.54736 0.00012 0.00000 0.00234 0.00234 1.54970 A43 1.90333 0.00002 0.00000 0.00027 0.00027 1.90360 A44 2.02647 -0.00006 0.00000 -0.00022 -0.00022 2.02624 A45 2.35339 0.00005 0.00000 -0.00005 -0.00005 2.35334 D1 -0.00011 0.00002 0.00000 0.00012 0.00012 0.00001 D2 2.97300 0.00001 0.00000 -0.00005 -0.00005 2.97296 D3 -2.97345 0.00002 0.00000 0.00017 0.00017 -2.97328 D4 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D5 -2.94901 -0.00001 0.00000 -0.00032 -0.00032 -2.94933 D6 0.60049 -0.00001 0.00000 -0.00053 -0.00053 0.59996 D7 0.02368 -0.00001 0.00000 -0.00037 -0.00037 0.02331 D8 -2.71001 -0.00001 0.00000 -0.00058 -0.00058 -2.71059 D9 2.94818 -0.00001 0.00000 -0.00002 -0.00002 2.94815 D10 -0.59920 -0.00002 0.00000 0.00023 0.00023 -0.59897 D11 -0.02428 0.00001 0.00000 0.00014 0.00014 -0.02414 D12 2.71154 -0.00001 0.00000 0.00039 0.00039 2.71192 D13 2.73667 -0.00003 0.00000 -0.00051 -0.00051 2.73615 D14 -1.53358 -0.00001 0.00000 -0.00048 -0.00048 -1.53406 D15 0.57241 0.00001 0.00000 -0.00017 -0.00017 0.57223 D16 -0.79256 -0.00004 0.00000 -0.00028 -0.00029 -0.79284 D17 1.22038 -0.00002 0.00000 -0.00025 -0.00025 1.22013 D18 -2.95682 0.00000 0.00000 0.00005 0.00005 -2.95677 D19 -0.57558 -0.00001 0.00000 0.00059 0.00059 -0.57499 D20 1.53082 -0.00001 0.00000 0.00085 0.00085 1.53166 D21 -2.73960 0.00000 0.00000 0.00095 0.00095 -2.73865 D22 2.95564 -0.00001 0.00000 0.00045 0.00045 2.95609 D23 -1.22114 -0.00001 0.00000 0.00071 0.00071 -1.22044 D24 0.79163 0.00000 0.00000 0.00081 0.00081 0.79244 D25 -0.73947 0.00005 0.00000 0.00018 0.00018 -0.73929 D26 -2.76343 0.00000 0.00000 -0.00012 -0.00012 -2.76355 D27 1.45944 0.00000 0.00000 -0.00033 -0.00033 1.45911 D28 0.00201 -0.00001 0.00000 -0.00025 -0.00025 0.00176 D29 -2.08605 0.00000 0.00000 -0.00077 -0.00077 -2.08682 D30 2.16859 -0.00003 0.00000 -0.00155 -0.00155 2.16704 D31 -2.16373 -0.00002 0.00000 0.00029 0.00029 -2.16344 D32 2.03140 -0.00001 0.00000 -0.00023 -0.00023 2.03117 D33 0.00285 -0.00004 0.00000 -0.00101 -0.00101 0.00184 D34 2.08991 0.00001 0.00000 0.00019 0.00019 2.09010 D35 0.00185 0.00002 0.00000 -0.00033 -0.00033 0.00153 D36 -2.02669 -0.00001 0.00000 -0.00111 -0.00111 -2.02780 D37 -1.83459 -0.00002 0.00000 -0.00064 -0.00063 -1.83523 D38 0.06768 0.00000 0.00000 -0.00045 -0.00045 0.06723 D39 2.42160 0.00000 0.00000 -0.00039 -0.00038 2.42122 D40 0.74260 0.00002 0.00000 0.00116 0.00116 0.74376 D41 -1.45610 0.00002 0.00000 0.00190 0.00190 -1.45420 D42 2.76692 0.00001 0.00000 0.00135 0.00135 2.76827 D43 1.82980 0.00000 0.00000 -0.00185 -0.00185 1.82795 D44 -0.07286 -0.00001 0.00000 -0.00210 -0.00210 -0.07495 D45 -2.42602 -0.00006 0.00000 -0.00213 -0.00213 -2.42815 D46 1.61226 0.00005 0.00000 0.00273 0.00273 1.61498 D47 0.01093 0.00006 0.00000 0.00278 0.00278 0.01371 D48 -3.12864 0.00006 0.00000 0.00315 0.00315 -3.12549 D49 -1.61690 0.00001 0.00000 -0.00246 -0.00246 -1.61936 D50 -0.00894 -0.00008 0.00000 -0.00310 -0.00310 -0.01205 D51 3.13338 -0.00010 0.00000 -0.00465 -0.00465 3.12873 D52 0.00355 -0.00002 0.00000 0.00144 0.00144 0.00499 D53 2.64178 -0.00004 0.00000 0.00011 0.00011 2.64190 D54 -2.63506 -0.00001 0.00000 0.00080 0.00080 -2.63425 D55 0.00317 -0.00003 0.00000 -0.00052 -0.00052 0.00266 D56 2.05249 -0.00002 0.00000 0.00025 0.00025 2.05274 D57 -2.68123 0.00001 0.00000 -0.00175 -0.00175 -2.68298 D58 0.45780 0.00002 0.00000 -0.00222 -0.00222 0.45558 D59 -1.55826 -0.00005 0.00000 0.00063 0.00063 -1.55763 D60 -0.00880 -0.00002 0.00000 -0.00137 -0.00137 -0.01017 D61 3.13023 -0.00001 0.00000 -0.00184 -0.00184 3.12839 D62 1.56362 -0.00001 0.00000 0.00123 0.00123 1.56484 D63 0.00343 0.00006 0.00000 0.00225 0.00225 0.00568 D64 -3.13909 0.00009 0.00000 0.00421 0.00421 -3.13488 D65 -2.04780 -0.00005 0.00000 0.00007 0.00007 -2.04773 D66 2.67519 0.00003 0.00000 0.00109 0.00109 2.67628 D67 -0.46732 0.00006 0.00000 0.00305 0.00305 -0.46428 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006317 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.591667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254832 0.683689 0.325227 2 6 0 1.263830 -0.712412 0.365251 3 6 0 0.075880 -1.385457 0.082476 4 6 0 0.058384 1.324243 0.004797 5 1 0 2.196558 1.248008 0.384619 6 1 0 2.212741 -1.260259 0.456212 7 1 0 0.075349 -2.476160 -0.076602 8 1 0 0.044059 2.404197 -0.215359 9 6 0 -1.226636 -0.787518 0.489009 10 1 0 -2.057263 -1.196316 -0.148504 11 1 0 -1.438508 -1.128932 1.541042 12 6 0 -1.236191 0.734221 0.446717 13 1 0 -1.451072 1.131306 1.478380 14 1 0 -2.072929 1.096357 -0.210747 15 8 0 -2.041012 -0.128013 -2.687906 16 6 0 0.118323 -0.793777 -2.006485 17 1 0 0.991102 -1.432201 -2.162595 18 6 0 0.105116 0.615750 -2.045198 19 1 0 0.965170 1.260439 -2.240906 20 8 0 -1.811091 2.093865 -2.684788 21 8 0 -1.765562 -2.341531 -2.573163 22 6 0 -1.235001 -1.252969 -2.420967 23 6 0 -1.257939 1.025375 -2.480077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396704 0.000000 3 C 2.393788 1.394337 0.000000 4 C 1.394443 2.393948 2.710869 0.000000 5 H 1.099469 2.171084 3.394658 2.172985 0.000000 6 H 2.171102 1.099474 2.172907 3.394802 2.509341 7 H 3.396659 2.172218 1.102243 3.801312 4.310648 8 H 2.172177 3.396793 3.801473 1.102260 2.515949 9 C 2.889457 2.494671 1.489748 2.518983 3.984034 10 H 3.837814 3.395257 2.153933 3.294341 4.934971 11 H 3.466681 2.976341 2.118158 3.258650 4.494537 12 C 2.494495 2.889548 2.519372 1.489746 3.471541 13 H 2.975238 3.465408 3.257949 2.118285 3.809874 14 H 3.395814 3.838930 3.295870 2.154272 4.313465 15 O 4.538768 4.537099 3.706401 3.710412 5.412102 16 C 2.985203 2.635135 2.171553 2.921448 3.768996 17 H 3.276554 2.642439 2.424904 3.628434 3.889081 18 C 2.635408 2.986117 2.921074 2.169476 3.267704 19 H 2.646051 3.282285 3.631763 2.422709 2.899976 20 O 4.522021 5.160724 4.829502 3.364688 5.118397 21 O 5.164823 4.523883 3.370075 4.838445 6.109964 22 C 4.182283 3.781451 2.828990 3.768182 5.089381 23 C 3.781599 4.180325 3.762693 2.827831 4.493284 6 7 8 9 10 6 H 0.000000 7 H 2.516098 0.000000 8 H 4.310734 4.882430 0.000000 9 C 3.471869 2.206036 3.506829 0.000000 10 H 4.313085 2.488213 4.169379 1.124045 0.000000 11 H 3.811262 2.592982 4.214968 1.126155 1.800545 12 C 3.984115 3.507214 2.205948 1.522357 2.180693 13 H 4.493099 4.214469 2.593149 2.170510 2.903798 14 H 4.936136 4.170848 2.488394 2.180563 2.293571 15 O 5.409424 4.100206 4.107687 3.345287 2.755014 16 C 3.266353 2.560607 3.666154 2.834862 2.889171 17 H 2.894843 2.505957 4.405289 3.516388 3.661248 18 C 3.770748 3.665537 2.559411 3.188249 3.399546 19 H 3.896768 4.408874 2.501893 4.055932 4.421413 20 O 6.107966 5.589850 3.104186 4.326309 4.161566 21 O 5.115970 3.104818 5.599634 3.475959 2.697328 22 C 4.490561 2.951146 4.458202 2.946977 2.417315 23 C 5.088372 4.451415 2.953861 3.478942 3.318293 11 12 13 14 15 11 H 0.000000 12 C 2.170212 0.000000 13 H 2.261142 1.126135 0.000000 14 H 2.902269 1.124069 1.800300 0.000000 15 O 4.387351 3.349186 4.392249 2.763406 0.000000 16 C 3.888572 3.191815 4.279396 3.405711 2.360149 17 H 4.439809 4.057429 5.078630 4.426240 3.342241 18 C 4.276424 2.832451 3.886274 2.887919 2.360534 19 H 5.078375 3.513718 4.437116 3.657665 3.341367 20 O 5.327558 3.462003 4.288135 2.680385 2.233744 21 O 4.301632 4.342828 5.345512 4.182649 2.233540 22 C 3.969170 3.488916 4.575627 3.332646 1.409410 23 C 4.565418 2.941320 3.964581 2.412282 1.409504 16 17 18 19 20 16 C 0.000000 17 H 1.092565 0.000000 18 C 1.410120 2.234469 0.000000 19 H 2.234258 2.693904 1.092529 0.000000 20 O 3.538533 4.534105 2.503148 2.932448 0.000000 21 O 2.503135 2.931662 3.538883 4.532271 4.437034 22 C 1.487998 2.248202 2.330070 3.345205 3.406286 23 C 2.329743 3.346440 1.488231 2.248259 1.220473 21 22 23 21 O 0.000000 22 C 1.220501 0.000000 23 C 3.406230 2.279227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.309716 0.686416 -0.666728 2 6 0 2.303902 -0.710254 -0.658858 3 6 0 1.364805 -1.358844 0.142144 4 6 0 1.376076 1.351958 0.126897 5 1 0 2.920868 1.236077 -1.396932 6 1 0 2.910173 -1.273203 -1.382988 7 1 0 1.200785 -2.444411 0.044251 8 1 0 1.222148 2.437898 0.017273 9 6 0 0.960790 -0.755396 1.442902 10 1 0 -0.052263 -1.134466 1.748693 11 1 0 1.684710 -1.124073 2.222801 12 6 0 0.968361 0.766921 1.434889 13 1 0 1.697024 1.136997 2.209663 14 1 0 -0.040390 1.159052 1.738510 15 8 0 -2.078659 0.006180 0.271280 16 6 0 -0.294291 -0.707901 -1.098547 17 1 0 0.063759 -1.353244 -1.904171 18 6 0 -0.289424 0.702206 -1.102150 19 1 0 0.069098 1.340639 -1.913004 20 8 0 -1.873582 2.223754 0.098304 21 8 0 -1.894903 -2.213228 0.100502 22 6 0 -1.429749 -1.136732 -0.237746 23 6 0 -1.419980 1.142473 -0.240268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202338 0.8811461 0.6756228 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7629176985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.519003 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390393 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276805 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.411712 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373689 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374048 Diff=-0.359D-03 RMSDP= 0.116D-03. It= 7 PL= 0.554D-04 DiagD=F ESCF= -1.374260 Diff=-0.212D-03 RMSDP= 0.158D-04. It= 8 PL= 0.228D-04 DiagD=F ESCF= -1.374167 Diff= 0.930D-04 RMSDP= 0.114D-04. It= 9 PL= 0.169D-04 DiagD=F ESCF= -1.374170 Diff=-0.205D-05 RMSDP= 0.171D-04. It= 10 PL= 0.816D-05 DiagD=F ESCF= -1.374173 Diff=-0.330D-05 RMSDP= 0.430D-05. It= 11 PL= 0.749D-05 DiagD=F ESCF= -1.374172 Diff= 0.105D-05 RMSDP= 0.326D-05. 3-point extrapolation. It= 12 PL= 0.549D-05 DiagD=F ESCF= -1.374172 Diff=-0.166D-06 RMSDP= 0.926D-05. It= 13 PL= 0.227D-04 DiagD=F ESCF= -1.374172 Diff=-0.598D-07 RMSDP= 0.369D-05. It= 14 PL= 0.569D-05 DiagD=F ESCF= -1.374172 Diff= 0.123D-06 RMSDP= 0.280D-05. It= 15 PL= 0.453D-05 DiagD=F ESCF= -1.374172 Diff=-0.122D-06 RMSDP= 0.929D-05. It= 16 PL= 0.723D-06 DiagD=F ESCF= -1.374173 Diff=-0.758D-06 RMSDP= 0.133D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374172 Diff= 0.592D-06 RMSDP= 0.982D-07. Energy= -0.050500886517 NIter= 18. Dipole moment= 2.073011 -0.007001 -0.700915 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041376 0.000071613 0.000009390 2 6 -0.000053357 -0.000052256 0.000000722 3 6 0.000027235 -0.000013603 -0.000062536 4 6 0.000028681 0.000017902 0.000057053 5 1 0.000001688 0.000003236 -0.000010407 6 1 -0.000000459 -0.000001897 0.000007541 7 1 0.000002470 0.000000273 0.000026805 8 1 -0.000003605 -0.000001766 -0.000000640 9 6 0.000029840 0.000131147 -0.000004577 10 1 -0.000020011 0.000099525 0.000016282 11 1 -0.000002235 -0.000010238 -0.000011516 12 6 0.000007757 -0.000212102 -0.000027297 13 1 0.000021234 -0.000019721 0.000007818 14 1 -0.000015488 -0.000072359 0.000066290 15 8 -0.000148599 0.000127305 0.000075166 16 6 0.000086559 0.000018299 0.000065858 17 1 -0.000034902 0.000009496 -0.000011942 18 6 -0.000045135 -0.000086940 -0.000049417 19 1 0.000016367 0.000034189 0.000026736 20 8 -0.000047859 0.000106758 -0.000128449 21 8 -0.000001373 -0.000073556 0.000009205 22 6 0.000082824 -0.000217550 0.000014685 23 6 0.000109746 0.000142247 -0.000076770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217550 RMS 0.000066828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214492 RMS 0.000040129 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 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.07275 0.00458 0.00689 0.01110 0.01325 Eigenvalues --- 0.01435 0.02014 0.02100 0.02184 0.02441 Eigenvalues --- 0.02921 0.03041 0.03154 0.03628 0.04068 Eigenvalues --- 0.04387 0.04607 0.04840 0.05892 0.06273 Eigenvalues --- 0.06421 0.07530 0.08209 0.09488 0.10244 Eigenvalues --- 0.10389 0.10593 0.11320 0.11489 0.12517 Eigenvalues --- 0.13716 0.14236 0.14783 0.16970 0.18157 Eigenvalues --- 0.20300 0.22771 0.23060 0.25361 0.25784 Eigenvalues --- 0.27931 0.30220 0.32716 0.34040 0.35177 Eigenvalues --- 0.35796 0.35877 0.36713 0.36878 0.37546 Eigenvalues --- 0.39402 0.41235 0.42322 0.44087 0.44665 Eigenvalues --- 0.49640 0.52244 0.56405 0.69764 0.72648 Eigenvalues --- 0.84591 1.20779 1.229221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14603 0.12075 -0.00042 -0.17107 0.13514 R6 R7 R8 R9 R10 1 -0.00189 -0.19766 0.01008 0.02577 0.00354 R11 R12 R13 R14 R15 1 0.01531 0.01051 -0.00707 -0.00917 -0.04453 R16 R17 R18 R19 R20 1 -0.00606 0.01213 -0.04807 -0.01239 -0.00027 R21 R22 R23 R24 R25 1 0.00787 0.16515 0.00955 -0.00490 -0.01140 R26 R27 A1 A2 A3 1 0.00481 0.00460 -0.04636 0.05360 -0.01606 A4 A5 A6 A7 A8 1 -0.05854 0.06044 -0.01232 -0.04592 -0.01555 A9 A10 A11 A12 A13 1 -0.02636 -0.04329 -0.00146 -0.02174 -0.05153 A14 A15 A16 A17 A18 1 0.05767 -0.05329 -0.00882 0.02545 0.03511 A19 A20 A21 A22 A23 1 -0.06243 -0.05378 0.04125 -0.03428 0.03755 A24 A25 A26 A27 A28 1 0.01198 0.00257 -0.05933 0.00360 -0.09827 A29 A30 A31 A32 A33 1 0.01794 -0.03623 -0.08255 -0.02672 0.01917 A34 A35 A36 A37 A38 1 0.01603 -0.05614 0.04288 0.02923 -0.00811 A39 A40 A41 A42 A43 1 -0.02112 0.01249 -0.03033 0.03155 0.02951 A44 A45 D1 D2 D3 1 -0.00946 -0.02006 0.01042 -0.06013 0.07080 D4 D5 D6 D7 D8 1 0.00025 0.01656 0.20784 -0.03706 0.15422 D9 D10 D11 D12 D13 1 0.01576 -0.23789 0.07928 -0.17437 0.19641 D14 D15 D16 D17 D18 1 0.19119 0.24203 -0.05047 -0.05569 -0.00486 D19 D20 D21 D22 D23 1 -0.18551 -0.14329 -0.13515 0.00241 0.04463 D24 D25 D26 D27 D28 1 0.05277 0.10629 0.06916 0.01911 -0.03341 D29 D30 D31 D32 D33 1 -0.07712 -0.10875 0.05388 0.01018 -0.02145 D34 D35 D36 D37 D38 1 0.02976 -0.01395 -0.04558 0.03087 0.06193 D39 D40 D41 D42 D43 1 0.04132 -0.08287 0.00223 -0.05011 -0.00266 D44 D45 D46 D47 D48 1 -0.03301 -0.01378 -0.01048 0.04413 0.04557 D49 D50 D51 D52 D53 1 -0.00074 -0.02889 -0.04243 -0.03019 -0.20142 D54 D55 D56 D57 D58 1 0.19539 0.02416 0.20803 0.20659 0.20482 D59 D60 D61 D62 D63 1 -0.04140 -0.04284 -0.04461 0.00578 0.00189 D64 D65 D66 D67 1 0.01901 -0.18830 -0.19219 -0.17507 RFO step: Lambda0=2.247539696D-08 Lambda=-2.82418837D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171522 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00005 0.00000 0.00009 0.00009 2.63948 R2 2.63511 -0.00007 0.00000 0.00004 0.00004 2.63515 R3 2.07770 0.00000 0.00000 0.00002 0.00002 2.07771 R4 5.00031 0.00003 0.00000 0.00018 0.00018 5.00049 R5 2.63492 -0.00003 0.00000 -0.00013 -0.00013 2.63478 R6 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R7 4.99349 -0.00002 0.00000 0.00015 0.00015 4.99363 R8 2.08294 0.00000 0.00000 -0.00003 -0.00003 2.08291 R9 2.81522 0.00001 0.00000 -0.00011 -0.00011 2.81510 R10 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R11 2.81521 -0.00002 0.00000 0.00003 0.00003 2.81524 R12 2.12414 -0.00004 0.00000 -0.00006 -0.00006 2.12408 R13 2.12813 -0.00001 0.00000 -0.00006 -0.00006 2.12807 R14 2.87684 -0.00018 0.00000 -0.00095 -0.00095 2.87589 R15 4.56806 -0.00003 0.00000 0.00038 0.00038 4.56844 R16 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R17 2.12418 0.00002 0.00000 -0.00022 -0.00022 2.12396 R18 4.55855 0.00009 0.00000 -0.00174 -0.00174 4.55681 R19 2.66340 0.00021 0.00000 0.00080 0.00080 2.66420 R20 2.66358 0.00008 0.00000 0.00060 0.00060 2.66418 R21 2.06465 -0.00003 0.00000 -0.00006 -0.00006 2.06459 R22 2.66474 0.00004 0.00000 0.00002 0.00002 2.66476 R23 2.81191 0.00003 0.00000 0.00029 0.00029 2.81220 R24 2.06458 0.00002 0.00000 0.00030 0.00030 2.06488 R25 2.81235 0.00005 0.00000 0.00015 0.00015 2.81250 R26 2.30636 0.00014 0.00000 -0.00003 -0.00003 2.30632 R27 2.30641 0.00007 0.00000 0.00000 0.00000 2.30641 A1 2.06153 -0.00001 0.00000 0.00001 0.00001 2.06154 A2 2.10131 0.00001 0.00000 0.00000 0.00000 2.10131 A3 2.10778 0.00000 0.00000 -0.00002 -0.00002 2.10776 A4 2.06144 0.00001 0.00000 -0.00004 -0.00004 2.06140 A5 2.10133 0.00000 0.00000 0.00002 0.00002 2.10135 A6 2.10781 -0.00001 0.00000 0.00004 0.00004 2.10784 A7 2.10287 0.00001 0.00000 0.00011 0.00011 2.10298 A8 2.08958 -0.00004 0.00000 -0.00043 -0.00043 2.08915 A9 2.02209 0.00002 0.00000 0.00012 0.00012 2.02221 A10 2.10263 0.00001 0.00000 -0.00015 -0.00015 2.10247 A11 2.08921 -0.00003 0.00000 -0.00017 -0.00017 2.08905 A12 2.02194 0.00002 0.00000 0.00005 0.00005 2.02199 A13 1.92340 0.00001 0.00000 0.00029 0.00029 1.92370 A14 1.87312 0.00000 0.00000 -0.00007 -0.00007 1.87305 A15 1.98134 0.00001 0.00000 0.00008 0.00008 1.98143 A16 1.85516 -0.00001 0.00000 0.00048 0.00048 1.85564 A17 1.92106 -0.00001 0.00000 -0.00126 -0.00126 1.91980 A18 1.90479 -0.00001 0.00000 0.00054 0.00054 1.90533 A19 1.86537 0.00001 0.00000 -0.00027 -0.00027 1.86510 A20 1.98087 0.00006 0.00000 0.00029 0.00029 1.98117 A21 1.87331 -0.00002 0.00000 0.00012 0.00012 1.87343 A22 1.92385 -0.00004 0.00000 -0.00008 -0.00008 1.92377 A23 1.90521 -0.00003 0.00000 0.00022 0.00022 1.90542 A24 1.92086 0.00001 0.00000 -0.00086 -0.00086 1.92000 A25 1.85479 0.00002 0.00000 0.00035 0.00035 1.85514 A26 1.86426 0.00003 0.00000 0.00239 0.00239 1.86665 A27 1.88336 0.00002 0.00000 0.00024 0.00024 1.88361 A28 2.19895 0.00001 0.00000 0.00050 0.00050 2.19945 A29 2.10181 -0.00002 0.00000 -0.00046 -0.00046 2.10135 A30 1.86743 0.00002 0.00000 0.00018 0.00018 1.86761 A31 2.19862 -0.00002 0.00000 0.00022 0.00022 2.19884 A32 1.86683 0.00006 0.00000 0.00033 0.00033 1.86716 A33 2.10161 -0.00003 0.00000 -0.00111 -0.00111 2.10051 A34 1.53560 -0.00001 0.00000 0.00118 0.00118 1.53678 A35 1.61108 -0.00001 0.00000 -0.00016 -0.00016 1.61093 A36 1.56106 0.00001 0.00000 -0.00020 -0.00020 1.56086 A37 1.90346 -0.00005 0.00000 -0.00040 -0.00040 1.90306 A38 2.02603 0.00005 0.00000 0.00038 0.00038 2.02641 A39 2.35369 0.00001 0.00000 0.00001 0.00001 2.35370 A40 1.54588 -0.00008 0.00000 -0.00355 -0.00355 1.54234 A41 1.61345 -0.00005 0.00000 -0.00182 -0.00182 1.61162 A42 1.54970 0.00010 0.00000 0.00612 0.00612 1.55583 A43 1.90360 -0.00004 0.00000 -0.00038 -0.00039 1.90321 A44 2.02624 0.00000 0.00000 0.00028 0.00029 2.02653 A45 2.35334 0.00005 0.00000 0.00010 0.00009 2.35344 D1 0.00001 0.00001 0.00000 -0.00054 -0.00054 -0.00053 D2 2.97296 0.00002 0.00000 -0.00040 -0.00040 2.97256 D3 -2.97328 0.00000 0.00000 -0.00046 -0.00046 -2.97374 D4 -0.00033 0.00000 0.00000 -0.00032 -0.00032 -0.00065 D5 -2.94933 -0.00002 0.00000 -0.00081 -0.00081 -2.95013 D6 0.59996 -0.00003 0.00000 -0.00006 -0.00006 0.59990 D7 0.02331 -0.00001 0.00000 -0.00088 -0.00088 0.02243 D8 -2.71059 -0.00001 0.00000 -0.00013 -0.00013 -2.71073 D9 2.94815 0.00002 0.00000 0.00017 0.00017 2.94833 D10 -0.59897 0.00000 0.00000 -0.00037 -0.00037 -0.59934 D11 -0.02414 0.00001 0.00000 0.00004 0.00003 -0.02411 D12 2.71192 0.00000 0.00000 -0.00051 -0.00051 2.71141 D13 2.73615 0.00001 0.00000 0.00050 0.00050 2.73666 D14 -1.53406 0.00000 0.00000 0.00119 0.00119 -1.53287 D15 0.57223 0.00000 0.00000 0.00187 0.00187 0.57411 D16 -0.79284 0.00000 0.00000 -0.00001 -0.00001 -0.79285 D17 1.22013 -0.00001 0.00000 0.00067 0.00067 1.22080 D18 -2.95677 -0.00001 0.00000 0.00136 0.00136 -2.95541 D19 -0.57499 0.00001 0.00000 0.00146 0.00146 -0.57354 D20 1.53166 -0.00001 0.00000 0.00200 0.00200 1.53366 D21 -2.73865 -0.00002 0.00000 0.00243 0.00243 -2.73621 D22 2.95609 0.00001 0.00000 0.00222 0.00222 2.95831 D23 -1.22044 -0.00001 0.00000 0.00276 0.00276 -1.21768 D24 0.79244 -0.00002 0.00000 0.00319 0.00319 0.79563 D25 -0.73929 0.00003 0.00000 -0.00038 -0.00038 -0.73967 D26 -2.76355 0.00003 0.00000 -0.00071 -0.00071 -2.76427 D27 1.45911 0.00005 0.00000 -0.00097 -0.00097 1.45814 D28 0.00176 -0.00001 0.00000 -0.00220 -0.00220 -0.00045 D29 -2.08682 0.00000 0.00000 -0.00270 -0.00270 -2.08952 D30 2.16704 -0.00001 0.00000 -0.00276 -0.00276 2.16428 D31 -2.16344 -0.00003 0.00000 -0.00168 -0.00168 -2.16512 D32 2.03117 -0.00002 0.00000 -0.00217 -0.00218 2.02900 D33 0.00184 -0.00002 0.00000 -0.00223 -0.00223 -0.00039 D34 2.09010 0.00000 0.00000 -0.00185 -0.00185 2.08825 D35 0.00153 0.00001 0.00000 -0.00235 -0.00235 -0.00082 D36 -2.02780 0.00000 0.00000 -0.00241 -0.00241 -2.03021 D37 -1.83523 0.00000 0.00000 0.00070 0.00070 -1.83452 D38 0.06723 -0.00005 0.00000 0.00035 0.00035 0.06758 D39 2.42122 -0.00004 0.00000 0.00035 0.00035 2.42157 D40 0.74376 0.00002 0.00000 -0.00282 -0.00282 0.74094 D41 -1.45420 -0.00004 0.00000 -0.00252 -0.00252 -1.45673 D42 2.76827 -0.00001 0.00000 -0.00252 -0.00253 2.76575 D43 1.82795 0.00000 0.00000 0.00287 0.00288 1.83082 D44 -0.07495 0.00005 0.00000 0.00336 0.00336 -0.07159 D45 -2.42815 0.00000 0.00000 0.00305 0.00305 -2.42510 D46 1.61498 0.00001 0.00000 0.00150 0.00150 1.61649 D47 0.01371 0.00003 0.00000 0.00125 0.00125 0.01496 D48 -3.12549 0.00001 0.00000 0.00184 0.00184 -3.12365 D49 -1.61936 0.00004 0.00000 0.00075 0.00075 -1.61861 D50 -0.01205 -0.00004 0.00000 -0.00239 -0.00239 -0.01444 D51 3.12873 -0.00003 0.00000 -0.00432 -0.00432 3.12441 D52 0.00499 -0.00004 0.00000 -0.00011 -0.00011 0.00488 D53 2.64190 -0.00002 0.00000 -0.00154 -0.00154 2.64036 D54 -2.63425 -0.00004 0.00000 -0.00039 -0.00039 -2.63465 D55 0.00266 -0.00002 0.00000 -0.00183 -0.00183 0.00083 D56 2.05274 0.00000 0.00000 -0.00134 -0.00134 2.05140 D57 -2.68298 -0.00001 0.00000 -0.00016 -0.00016 -2.68314 D58 0.45558 0.00001 0.00000 -0.00091 -0.00091 0.45467 D59 -1.55763 0.00001 0.00000 -0.00076 -0.00076 -1.55839 D60 -0.01017 -0.00001 0.00000 0.00043 0.00042 -0.00974 D61 3.12839 0.00002 0.00000 -0.00032 -0.00032 3.12807 D62 1.56484 -0.00007 0.00000 -0.00174 -0.00173 1.56311 D63 0.00568 0.00003 0.00000 0.00266 0.00266 0.00834 D64 -3.13488 0.00003 0.00000 0.00510 0.00510 -3.12978 D65 -2.04773 -0.00005 0.00000 -0.00265 -0.00264 -2.05038 D66 2.67628 0.00005 0.00000 0.00176 0.00175 2.67804 D67 -0.46428 0.00005 0.00000 0.00419 0.00419 -0.46008 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011558 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-1.400965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254767 0.683638 0.325664 2 6 0 1.264339 -0.712520 0.365296 3 6 0 0.076651 -1.385889 0.082538 4 6 0 0.058160 1.323800 0.004967 5 1 0 2.196247 1.248339 0.385493 6 1 0 2.213471 -1.260025 0.456077 7 1 0 0.076355 -2.476551 -0.076709 8 1 0 0.043523 2.403962 -0.214117 9 6 0 -1.225629 -0.788297 0.490117 10 1 0 -2.056844 -1.196979 -0.146645 11 1 0 -1.436221 -1.129341 1.542495 12 6 0 -1.236235 0.732889 0.446284 13 1 0 -1.452829 1.131081 1.477141 14 1 0 -2.072449 1.092794 -0.212869 15 8 0 -2.041939 -0.126326 -2.687056 16 6 0 0.117332 -0.793267 -2.006120 17 1 0 0.989485 -1.432464 -2.162357 18 6 0 0.104699 0.616280 -2.044714 19 1 0 0.964987 1.260923 -2.240433 20 8 0 -1.808469 2.095644 -2.690904 21 8 0 -1.767272 -2.340577 -2.572280 22 6 0 -1.236439 -1.252157 -2.420029 23 6 0 -1.257550 1.026949 -2.481406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.393743 1.394267 0.000000 4 C 1.394461 2.394014 2.710861 0.000000 5 H 1.099477 2.171134 3.394646 2.172996 0.000000 6 H 2.171162 1.099479 2.172872 3.394851 2.509416 7 H 3.396668 2.172207 1.102227 3.801272 4.310728 8 H 2.172094 3.396847 3.801588 1.102254 2.515794 9 C 2.888945 2.494247 1.489688 2.518816 3.983474 10 H 3.837521 3.395150 2.154069 3.294018 4.934727 11 H 3.465398 2.975325 2.118035 3.258077 4.492976 12 C 2.494407 2.889400 2.518968 1.489763 3.471500 13 H 2.976102 3.466709 3.258737 2.118379 3.810670 14 H 3.395261 3.837654 3.293898 2.154138 4.313235 15 O 4.538810 4.537836 3.707502 3.709484 5.412253 16 C 2.985335 2.635481 2.171485 2.920606 3.769596 17 H 3.276967 2.642517 2.423837 3.627898 3.890311 18 C 2.635505 2.986407 2.921415 2.168857 3.268024 19 H 2.646145 3.282364 3.631934 2.422418 2.900284 20 O 4.525137 5.164135 4.833915 3.368645 5.120537 21 O 5.164947 4.524445 3.370393 4.837568 6.110501 22 C 4.182373 3.781949 2.829299 3.767246 5.089869 23 C 3.782756 4.182032 3.765062 2.828651 4.494089 6 7 8 9 10 6 H 0.000000 7 H 2.516160 0.000000 8 H 4.310758 4.882557 0.000000 9 C 3.471469 2.206050 3.506737 0.000000 10 H 4.313100 2.488520 4.169277 1.124013 0.000000 11 H 3.810201 2.593199 4.214209 1.126125 1.800817 12 C 3.984002 3.506696 2.205990 1.521854 2.179301 13 H 4.494632 4.215194 2.592229 2.170218 2.901962 14 H 4.934811 4.168468 2.489277 2.179403 2.290784 15 O 5.410459 4.101784 4.106938 3.346490 2.756847 16 C 3.267120 2.560810 3.665924 2.834567 2.889233 17 H 2.895526 2.504766 4.405525 3.515295 3.660418 18 C 3.771127 3.665985 2.559421 3.188726 3.400417 19 H 3.896801 4.409091 2.502317 4.056354 4.422295 20 O 6.110647 5.593884 3.107959 4.333095 4.168490 21 O 5.117114 3.105693 5.599157 3.475807 2.697290 22 C 4.491539 2.951900 4.457752 2.946902 2.417516 23 C 5.089896 4.453805 2.954582 3.482253 3.322023 11 12 13 14 15 11 H 0.000000 12 C 2.170155 0.000000 13 H 2.261428 1.126116 0.000000 14 H 2.902408 1.123953 1.800425 0.000000 15 O 4.388853 3.347421 4.389609 2.758403 0.000000 16 C 3.888333 3.189918 4.278040 3.401193 2.360283 17 H 4.438677 4.055562 5.077658 4.421863 3.342280 18 C 4.276645 2.831390 3.885149 2.884908 2.360534 19 H 5.078356 3.513210 4.436559 3.655858 3.341487 20 O 5.334863 3.467925 4.292955 2.686271 2.234206 21 O 4.302100 4.340498 5.343136 4.177079 2.234171 22 C 3.969457 3.486568 4.573247 3.327050 1.409832 23 C 4.568729 2.942498 3.964729 2.411360 1.409824 16 17 18 19 20 16 C 0.000000 17 H 1.092535 0.000000 18 C 1.410132 2.234734 0.000000 19 H 2.234529 2.694630 1.092688 0.000000 20 O 3.538848 4.533812 2.503256 2.931167 0.000000 21 O 2.503286 2.931282 3.539153 4.532788 4.437998 22 C 1.488152 2.248031 2.330357 3.345759 3.407104 23 C 2.330104 3.346591 1.488311 2.247773 1.220455 21 22 23 21 O 0.000000 22 C 1.220501 0.000000 23 C 3.407097 2.280030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.308454 0.692905 -0.665309 2 6 0 2.306011 -0.703838 -0.660965 3 6 0 1.368770 -1.356636 0.138671 4 6 0 1.373031 1.354208 0.129792 5 1 0 2.918381 1.245886 -1.394043 6 1 0 2.913500 -1.263514 -1.386619 7 1 0 1.207343 -2.442349 0.038316 8 1 0 1.217172 2.440175 0.023273 9 6 0 0.964508 -0.757177 1.441127 10 1 0 -0.047303 -1.139201 1.747233 11 1 0 1.690479 -1.125345 2.219315 12 6 0 0.966537 0.764668 1.436160 13 1 0 1.692824 1.136071 2.212501 14 1 0 -0.044240 1.151567 1.739323 15 8 0 -2.078224 0.001951 0.273007 16 6 0 -0.292846 -0.706219 -1.098800 17 1 0 0.066128 -1.349828 -1.905360 18 6 0 -0.290942 0.703911 -1.099944 19 1 0 0.066031 1.344799 -1.909759 20 8 0 -1.882131 2.220609 0.097568 21 8 0 -1.889609 -2.217382 0.098351 22 6 0 -1.426905 -1.139232 -0.237983 23 6 0 -1.423386 1.140795 -0.238681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202169 0.8807753 0.6752649 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7281855936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.519993 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390256 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276818 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.356D-02 DiagD=F ESCF= -1.411759 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.373719 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.649D-03 DiagD=F ESCF= -1.374076 Diff=-0.357D-03 RMSDP= 0.114D-03. It= 7 PL= 0.525D-04 DiagD=F ESCF= -1.374285 Diff=-0.209D-03 RMSDP= 0.151D-04. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.374193 Diff= 0.920D-04 RMSDP= 0.108D-04. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.374195 Diff=-0.185D-05 RMSDP= 0.160D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -1.374198 Diff=-0.289D-05 RMSDP= 0.413D-05. It= 11 PL= 0.730D-05 DiagD=F ESCF= -1.374197 Diff= 0.880D-06 RMSDP= 0.313D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.374197 Diff=-0.154D-06 RMSDP= 0.895D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374197 Diff=-0.547D-07 RMSDP= 0.354D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374197 Diff= 0.112D-06 RMSDP= 0.269D-05. It= 15 PL= 0.441D-05 DiagD=F ESCF= -1.374197 Diff=-0.113D-06 RMSDP= 0.896D-05. It= 16 PL= 0.745D-06 DiagD=F ESCF= -1.374198 Diff=-0.704D-06 RMSDP= 0.132D-06. It= 17 PL= 0.392D-06 DiagD=F ESCF= -1.374197 Diff= 0.550D-06 RMSDP= 0.974D-07. Energy= -0.050501798905 NIter= 18. Dipole moment= 2.074426 -0.002035 -0.699669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029701 -0.000031244 0.000003189 2 6 0.000075264 0.000093455 -0.000001677 3 6 -0.000038790 -0.000064200 -0.000104198 4 6 0.000004558 0.000019839 0.000040065 5 1 -0.000003450 -0.000002391 -0.000005542 6 1 0.000000005 0.000005588 0.000008234 7 1 0.000002055 -0.000006335 0.000018593 8 1 -0.000011892 -0.000003308 -0.000023837 9 6 -0.000029458 -0.000124920 -0.000046667 10 1 -0.000036625 -0.000046295 0.000028889 11 1 -0.000022350 -0.000014475 -0.000001403 12 6 0.000023742 0.000102158 0.000029171 13 1 0.000014820 0.000000229 0.000013456 14 1 -0.000091475 0.000053352 0.000046557 15 8 0.000091184 0.000043912 0.000120176 16 6 -0.000083127 -0.000080208 0.000138375 17 1 0.000010036 0.000040767 -0.000050148 18 6 0.000024641 0.000056890 -0.000084312 19 1 -0.000009075 -0.000061907 0.000041825 20 8 -0.000068511 0.000006713 -0.000018137 21 8 -0.000010649 0.000079367 0.000037473 22 6 0.000059309 0.000237123 -0.000051264 23 6 0.000070091 -0.000304111 -0.000138817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304111 RMS 0.000071762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209754 RMS 0.000040369 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.07247 0.00335 0.00694 0.01116 0.01361 Eigenvalues --- 0.01430 0.02015 0.02099 0.02193 0.02481 Eigenvalues --- 0.02957 0.03033 0.03192 0.03625 0.04066 Eigenvalues --- 0.04398 0.04586 0.04852 0.05883 0.06271 Eigenvalues --- 0.06422 0.07527 0.08201 0.09448 0.10231 Eigenvalues --- 0.10388 0.10585 0.11320 0.11489 0.12513 Eigenvalues --- 0.13708 0.14230 0.14795 0.16999 0.18164 Eigenvalues --- 0.20308 0.22831 0.23085 0.25375 0.25804 Eigenvalues --- 0.27969 0.30281 0.32720 0.34071 0.35176 Eigenvalues --- 0.35842 0.35888 0.36713 0.36870 0.37537 Eigenvalues --- 0.39393 0.41237 0.42358 0.44082 0.44695 Eigenvalues --- 0.49611 0.52279 0.56400 0.69755 0.72697 Eigenvalues --- 0.84615 1.20774 1.229421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14542 0.12069 -0.00035 -0.15803 0.13445 R6 R7 R8 R9 R10 1 -0.00176 -0.19941 0.00990 0.02553 0.00337 R11 R12 R13 R14 R15 1 0.01609 0.01014 -0.00739 -0.01295 -0.05834 R16 R17 R18 R19 R20 1 -0.00647 0.01107 -0.07016 -0.00910 0.00259 R21 R22 R23 R24 R25 1 0.00833 0.16515 0.01059 -0.00409 -0.01061 R26 R27 A1 A2 A3 1 0.00457 0.00465 -0.04596 0.05337 -0.01614 A4 A5 A6 A7 A8 1 -0.05800 0.06039 -0.01252 -0.04519 -0.01770 A9 A10 A11 A12 A13 1 -0.02538 -0.04346 -0.00312 -0.02108 -0.05159 A14 A15 A16 A17 A18 1 0.05746 -0.05201 -0.00617 0.02076 0.03632 A19 A20 A21 A22 A23 1 -0.05945 -0.05278 0.04227 -0.03694 0.03769 A24 A25 A26 A27 A28 1 0.00946 0.00585 -0.04793 0.00471 -0.09666 A29 A30 A31 A32 A33 1 0.01677 -0.03465 -0.08319 -0.02598 0.01539 A34 A35 A36 A37 A38 1 0.01068 -0.05543 0.04758 0.02705 -0.00688 A39 A40 A41 A42 A43 1 -0.02018 0.00241 -0.03584 0.05076 0.02804 A44 A45 D1 D2 D3 1 -0.00896 -0.01914 0.00860 -0.06012 0.06836 D4 D5 D6 D7 D8 1 -0.00037 0.01417 0.20815 -0.03884 0.15514 D9 D10 D11 D12 D13 1 0.01681 -0.23743 0.07848 -0.17576 0.19396 D14 D15 D16 D17 D18 1 0.19175 0.24477 -0.05351 -0.05573 -0.00270 D19 D20 D21 D22 D23 1 -0.18299 -0.13926 -0.12805 0.00770 0.05143 D24 D25 D26 D27 D28 1 0.06263 0.10815 0.06986 0.01934 -0.03709 D29 D30 D31 D32 D33 1 -0.08284 -0.11704 0.05283 0.00708 -0.02712 D34 D35 D36 D37 D38 1 0.02750 -0.01825 -0.05245 0.02704 0.05567 D39 D40 D41 D42 D43 1 0.03625 -0.08773 -0.00029 -0.05331 -0.00051 D44 D45 D46 D47 D48 1 -0.02923 -0.01154 -0.00202 0.05358 0.05658 D49 D50 D51 D52 D53 1 -0.00417 -0.04173 -0.06232 -0.02408 -0.20329 D54 D55 D56 D57 D58 1 0.19813 0.01892 0.20687 0.19998 0.19624 D59 D60 D61 D62 D63 1 -0.03832 -0.04522 -0.04896 0.00437 0.01318 D64 D65 D66 D67 1 0.03920 -0.19606 -0.18725 -0.16123 RFO step: Lambda0=7.545536835D-08 Lambda=-1.16828781D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074976 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000018 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 2.63948 R2 2.63515 0.00002 0.00000 -0.00013 -0.00013 2.63502 R3 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R4 5.00049 -0.00002 0.00000 -0.00168 -0.00168 4.99881 R5 2.63478 0.00012 0.00000 0.00003 0.00003 2.63481 R6 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 R7 4.99363 -0.00002 0.00000 0.00060 0.00060 4.99423 R8 2.08291 0.00000 0.00000 -0.00003 -0.00003 2.08288 R9 2.81510 0.00006 0.00000 0.00008 0.00008 2.81518 R10 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R11 2.81524 0.00000 0.00000 -0.00007 -0.00007 2.81518 R12 2.12408 -0.00003 0.00000 0.00005 0.00005 2.12413 R13 2.12807 0.00001 0.00000 0.00005 0.00005 2.12812 R14 2.87589 0.00013 0.00000 0.00070 0.00070 2.87659 R15 4.56844 -0.00003 0.00000 0.00195 0.00195 4.57039 R16 2.12805 0.00001 0.00000 0.00002 0.00002 2.12807 R17 2.12396 0.00005 0.00000 0.00009 0.00009 2.12406 R18 4.55681 0.00010 0.00000 0.00166 0.00166 4.55847 R19 2.66420 -0.00016 0.00000 -0.00044 -0.00044 2.66376 R20 2.66418 -0.00021 0.00000 -0.00059 -0.00059 2.66359 R21 2.06459 0.00000 0.00000 -0.00010 -0.00010 2.06449 R22 2.66476 -0.00005 0.00000 -0.00017 -0.00017 2.66459 R23 2.81220 -0.00009 0.00000 -0.00018 -0.00018 2.81202 R24 2.06488 -0.00005 0.00000 -0.00003 -0.00003 2.06485 R25 2.81250 -0.00001 0.00000 -0.00012 -0.00012 2.81238 R26 2.30632 0.00004 0.00000 0.00004 0.00004 2.30637 R27 2.30641 -0.00007 0.00000 0.00000 0.00000 2.30641 A1 2.06154 0.00000 0.00000 0.00009 0.00009 2.06163 A2 2.10131 0.00000 0.00000 -0.00009 -0.00009 2.10122 A3 2.10776 0.00000 0.00000 0.00001 0.00001 2.10777 A4 2.06140 0.00002 0.00000 0.00026 0.00026 2.06166 A5 2.10135 -0.00002 0.00000 -0.00017 -0.00017 2.10119 A6 2.10784 -0.00001 0.00000 -0.00004 -0.00004 2.10780 A7 2.10298 0.00001 0.00000 0.00004 0.00004 2.10302 A8 2.08915 -0.00002 0.00000 0.00004 0.00004 2.08919 A9 2.02221 0.00001 0.00000 0.00008 0.00008 2.02229 A10 2.10247 0.00001 0.00000 0.00014 0.00014 2.10262 A11 2.08905 0.00001 0.00000 0.00024 0.00024 2.08929 A12 2.02199 -0.00001 0.00000 -0.00005 -0.00005 2.02193 A13 1.92370 0.00003 0.00000 0.00013 0.00013 1.92382 A14 1.87305 0.00002 0.00000 0.00001 0.00001 1.87306 A15 1.98143 -0.00004 0.00000 -0.00008 -0.00008 1.98135 A16 1.85564 -0.00002 0.00000 -0.00045 -0.00045 1.85519 A17 1.91980 0.00000 0.00000 0.00060 0.00060 1.92040 A18 1.90533 0.00001 0.00000 -0.00026 -0.00026 1.90507 A19 1.86510 -0.00006 0.00000 -0.00085 -0.00085 1.86425 A20 1.98117 0.00002 0.00000 0.00010 0.00010 1.98127 A21 1.87343 -0.00003 0.00000 -0.00011 -0.00011 1.87332 A22 1.92377 0.00001 0.00000 -0.00007 -0.00007 1.92370 A23 1.90542 0.00002 0.00000 -0.00019 -0.00019 1.90524 A24 1.92000 -0.00004 0.00000 0.00031 0.00031 1.92031 A25 1.85514 0.00002 0.00000 -0.00006 -0.00006 1.85508 A26 1.86665 -0.00005 0.00000 0.00008 0.00008 1.86672 A27 1.88361 -0.00002 0.00000 -0.00017 -0.00017 1.88343 A28 2.19945 -0.00002 0.00000 -0.00022 -0.00022 2.19923 A29 2.10135 0.00004 0.00000 0.00010 0.00010 2.10145 A30 1.86761 -0.00004 0.00000 -0.00027 -0.00027 1.86733 A31 2.19884 -0.00001 0.00000 0.00015 0.00015 2.19899 A32 1.86716 -0.00005 0.00000 -0.00004 -0.00004 1.86712 A33 2.10051 0.00005 0.00000 0.00025 0.00025 2.10076 A34 1.53678 0.00003 0.00000 0.00119 0.00119 1.53798 A35 1.61093 0.00005 0.00000 -0.00002 -0.00002 1.61091 A36 1.56086 -0.00007 0.00000 -0.00088 -0.00088 1.55998 A37 1.90306 0.00007 0.00000 0.00030 0.00030 1.90337 A38 2.02641 -0.00005 0.00000 -0.00022 -0.00022 2.02619 A39 2.35370 -0.00001 0.00000 -0.00008 -0.00008 2.35362 A40 1.54234 -0.00002 0.00000 -0.00102 -0.00102 1.54131 A41 1.61162 0.00004 0.00000 -0.00028 -0.00028 1.61135 A42 1.55583 -0.00002 0.00000 0.00097 0.00098 1.55680 A43 1.90321 0.00005 0.00000 0.00017 0.00017 1.90339 A44 2.02653 -0.00007 0.00000 -0.00022 -0.00022 2.02631 A45 2.35344 0.00002 0.00000 0.00005 0.00005 2.35349 D1 -0.00053 0.00000 0.00000 -0.00013 -0.00013 -0.00066 D2 2.97256 0.00000 0.00000 0.00020 0.00020 2.97276 D3 -2.97374 0.00001 0.00000 -0.00018 -0.00018 -2.97393 D4 -0.00065 0.00001 0.00000 0.00015 0.00015 -0.00050 D5 -2.95013 0.00002 0.00000 0.00030 0.00030 -2.94984 D6 0.59990 0.00002 0.00000 -0.00061 -0.00061 0.59929 D7 0.02243 0.00001 0.00000 0.00034 0.00034 0.02277 D8 -2.71073 0.00001 0.00000 -0.00057 -0.00057 -2.71129 D9 2.94833 0.00000 0.00000 0.00010 0.00010 2.94843 D10 -0.59934 -0.00002 0.00000 0.00055 0.00055 -0.59879 D11 -0.02411 0.00000 0.00000 -0.00022 -0.00022 -0.02433 D12 2.71141 -0.00001 0.00000 0.00022 0.00022 2.71164 D13 2.73666 -0.00001 0.00000 0.00060 0.00060 2.73726 D14 -1.53287 0.00000 0.00000 0.00014 0.00014 -1.53273 D15 0.57411 0.00000 0.00000 -0.00023 -0.00023 0.57387 D16 -0.79285 -0.00002 0.00000 0.00102 0.00102 -0.79184 D17 1.22080 -0.00001 0.00000 0.00056 0.00056 1.22136 D18 -2.95541 -0.00001 0.00000 0.00019 0.00019 -2.95522 D19 -0.57354 -0.00001 0.00000 0.00098 0.00098 -0.57256 D20 1.53366 0.00000 0.00000 0.00072 0.00072 1.53438 D21 -2.73621 0.00001 0.00000 0.00055 0.00055 -2.73566 D22 2.95831 -0.00002 0.00000 0.00007 0.00007 2.95837 D23 -1.21768 -0.00001 0.00000 -0.00019 -0.00019 -1.21787 D24 0.79563 0.00001 0.00000 -0.00036 -0.00036 0.79527 D25 -0.73967 0.00003 0.00000 -0.00163 -0.00163 -0.74130 D26 -2.76427 0.00000 0.00000 -0.00146 -0.00146 -2.76573 D27 1.45814 0.00000 0.00000 -0.00121 -0.00121 1.45693 D28 -0.00045 -0.00001 0.00000 -0.00056 -0.00056 -0.00101 D29 -2.08952 0.00000 0.00000 -0.00035 -0.00035 -2.08987 D30 2.16428 -0.00001 0.00000 -0.00034 -0.00034 2.16394 D31 -2.16512 -0.00002 0.00000 -0.00113 -0.00113 -2.16625 D32 2.02900 -0.00001 0.00000 -0.00092 -0.00092 2.02807 D33 -0.00039 -0.00002 0.00000 -0.00092 -0.00092 -0.00131 D34 2.08825 0.00000 0.00000 -0.00078 -0.00078 2.08747 D35 -0.00082 0.00001 0.00000 -0.00057 -0.00057 -0.00139 D36 -2.03021 0.00000 0.00000 -0.00056 -0.00056 -2.03077 D37 -1.83452 -0.00002 0.00000 0.00157 0.00157 -1.83295 D38 0.06758 0.00005 0.00000 0.00191 0.00191 0.06949 D39 2.42157 0.00003 0.00000 0.00179 0.00179 2.42336 D40 0.74094 0.00004 0.00000 -0.00001 -0.00001 0.74093 D41 -1.45673 0.00003 0.00000 -0.00031 -0.00031 -1.45704 D42 2.76575 0.00002 0.00000 -0.00022 -0.00022 2.76553 D43 1.83082 0.00003 0.00000 0.00058 0.00058 1.83141 D44 -0.07159 -0.00002 0.00000 0.00044 0.00044 -0.07115 D45 -2.42510 -0.00004 0.00000 0.00035 0.00035 -2.42475 D46 1.61649 0.00008 0.00000 0.00100 0.00100 1.61749 D47 0.01496 0.00002 0.00000 0.00063 0.00063 0.01558 D48 -3.12365 0.00002 0.00000 0.00062 0.00062 -3.12303 D49 -1.61861 -0.00005 0.00000 -0.00011 -0.00011 -1.61872 D50 -0.01444 -0.00002 0.00000 -0.00076 -0.00076 -0.01520 D51 3.12441 -0.00002 0.00000 -0.00070 -0.00070 3.12371 D52 0.00488 -0.00004 0.00000 -0.00175 -0.00175 0.00313 D53 2.64036 -0.00003 0.00000 -0.00096 -0.00096 2.63939 D54 -2.63465 0.00000 0.00000 -0.00100 -0.00100 -2.63565 D55 0.00083 0.00001 0.00000 -0.00021 -0.00021 0.00062 D56 2.05140 -0.00001 0.00000 -0.00071 -0.00071 2.05069 D57 -2.68314 0.00004 0.00000 0.00056 0.00056 -2.68259 D58 0.45467 0.00004 0.00000 0.00057 0.00057 0.45523 D59 -1.55839 -0.00007 0.00000 -0.00151 -0.00151 -1.55990 D60 -0.00974 -0.00002 0.00000 -0.00025 -0.00025 -0.00999 D61 3.12807 -0.00001 0.00000 -0.00024 -0.00024 3.12783 D62 1.56311 0.00000 0.00000 -0.00057 -0.00057 1.56254 D63 0.00834 0.00000 0.00000 0.00061 0.00061 0.00895 D64 -3.12978 0.00001 0.00000 0.00054 0.00054 -3.12925 D65 -2.05038 -0.00002 0.00000 0.00014 0.00014 -2.05024 D66 2.67804 -0.00001 0.00000 0.00131 0.00131 2.67935 D67 -0.46008 -0.00001 0.00000 0.00124 0.00124 -0.45884 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-5.464601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254589 0.683868 0.325569 2 6 0 1.264482 -0.712293 0.365087 3 6 0 0.076948 -1.386217 0.082932 4 6 0 0.057833 1.323868 0.005404 5 1 0 2.196012 1.248687 0.385139 6 1 0 2.213845 -1.259433 0.455656 7 1 0 0.077022 -2.476874 -0.076242 8 1 0 0.042853 2.403994 -0.213866 9 6 0 -1.225504 -0.788933 0.490564 10 1 0 -2.056911 -1.198622 -0.145348 11 1 0 -1.435656 -1.129470 1.543221 12 6 0 -1.236503 0.732609 0.446311 13 1 0 -1.453431 1.130826 1.477103 14 1 0 -2.072625 1.092464 -0.213071 15 8 0 -2.041906 -0.125426 -2.687126 16 6 0 0.117004 -0.793347 -2.006037 17 1 0 0.988859 -1.432761 -2.162663 18 6 0 0.104993 0.616104 -2.044988 19 1 0 0.965659 1.260469 -2.239861 20 8 0 -1.807232 2.096004 -2.692692 21 8 0 -1.768365 -2.339454 -2.572358 22 6 0 -1.236940 -1.251333 -2.420045 23 6 0 -1.256883 1.027174 -2.482254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396755 0.000000 3 C 2.393943 1.394282 0.000000 4 C 1.394393 2.394019 2.711261 0.000000 5 H 1.099475 2.171081 3.394772 2.172938 0.000000 6 H 2.171063 1.099480 2.172862 3.394785 2.509175 7 H 3.396823 2.172229 1.102211 3.801667 4.310777 8 H 2.172125 3.396882 3.801967 1.102259 2.515876 9 C 2.889157 2.494324 1.489729 2.519179 3.983690 10 H 3.838172 3.395396 2.154219 3.295121 4.935392 11 H 3.465298 2.975362 2.118096 3.257953 4.492860 12 C 2.494493 2.889509 2.519250 1.489729 3.471633 13 H 2.976436 3.467090 3.259029 2.118273 3.811129 14 H 3.395208 3.837668 3.294259 2.154096 4.313180 15 O 4.538520 4.537909 3.708417 3.709323 5.411742 16 C 2.985407 2.635433 2.171841 2.920959 3.769603 17 H 3.277504 2.642833 2.424139 3.628544 3.890846 18 C 2.635470 2.986220 2.922006 2.169622 3.267727 19 H 2.645255 3.281285 3.631820 2.422681 2.899057 20 O 4.525348 5.164491 4.835296 3.369626 5.120249 21 O 5.164950 4.524864 3.371114 4.837332 6.110469 22 C 4.182238 3.782147 2.830087 3.767082 5.089629 23 C 3.782753 4.182150 3.766131 2.829302 4.493717 6 7 8 9 10 6 H 0.000000 7 H 2.516166 0.000000 8 H 4.310703 4.882927 0.000000 9 C 3.471558 2.206125 3.507098 0.000000 10 H 4.313266 2.488448 4.170437 1.124040 0.000000 11 H 3.810321 2.593521 4.214109 1.126151 1.800557 12 C 3.984121 3.507020 2.205927 1.522225 2.180088 13 H 4.495064 4.215526 2.592142 2.170410 2.902217 14 H 4.934820 4.168919 2.489048 2.179993 2.292141 15 O 5.410589 4.103155 4.106240 3.347307 2.759096 16 C 3.267096 2.561244 3.666111 2.834672 2.890038 17 H 2.895899 2.504950 4.406068 3.515329 3.660751 18 C 3.770692 3.666504 2.559965 3.189573 3.402306 19 H 3.895341 4.408929 2.502774 4.056657 4.423804 20 O 6.110656 5.595305 3.108416 4.335249 4.172033 21 O 5.117941 3.107240 5.598508 3.475673 2.697246 22 C 4.491954 2.953280 4.457187 2.947133 2.418549 23 C 5.089779 4.454947 2.954748 3.483802 3.324957 11 12 13 14 15 11 H 0.000000 12 C 2.170302 0.000000 13 H 2.261332 1.126128 0.000000 14 H 2.902978 1.124003 1.800433 0.000000 15 O 4.389929 3.347137 4.389222 2.757744 0.000000 16 C 3.888569 3.189755 4.277963 3.400807 2.360274 17 H 4.438900 4.055590 5.077859 4.421579 3.342114 18 C 4.277367 2.831917 3.885710 2.885283 2.360378 19 H 5.078369 3.513357 4.436735 3.656128 3.341587 20 O 5.337107 3.469571 4.294640 2.688131 2.233798 21 O 4.302644 4.339679 5.342299 4.175748 2.233812 22 C 3.970116 3.485976 4.572670 3.326033 1.409599 23 C 4.570287 2.943413 3.965587 2.412238 1.409511 16 17 18 19 20 16 C 0.000000 17 H 1.092481 0.000000 18 C 1.410040 2.234483 0.000000 19 H 2.234513 2.694436 1.092670 0.000000 20 O 3.538718 4.533347 2.503243 2.931228 0.000000 21 O 2.503154 2.931250 3.538772 4.532647 4.437260 22 C 1.488058 2.247964 2.329973 3.345603 3.406499 23 C 2.329945 3.346159 1.488250 2.247860 1.220477 21 22 23 21 O 0.000000 22 C 1.220499 0.000000 23 C 3.406452 2.279444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.307763 0.695083 -0.665078 2 6 0 2.306385 -0.701668 -0.662156 3 6 0 1.370337 -1.356318 0.137387 4 6 0 1.372394 1.354935 0.131171 5 1 0 2.916907 1.249185 -1.393610 6 1 0 2.914081 -1.259983 -1.388687 7 1 0 1.209918 -2.442065 0.035955 8 1 0 1.215406 2.440849 0.025708 9 6 0 0.965873 -0.758470 1.440568 10 1 0 -0.045053 -1.142467 1.747231 11 1 0 1.692764 -1.126248 2.218118 12 6 0 0.966282 0.763750 1.436875 13 1 0 1.692232 1.135080 2.213584 14 1 0 -0.044834 1.149664 1.740350 15 8 0 -2.078069 0.001007 0.273486 16 6 0 -0.292606 -0.705825 -1.098886 17 1 0 0.066147 -1.348755 -1.906011 18 6 0 -0.291617 0.704215 -1.099638 19 1 0 0.065636 1.345680 -1.908848 20 8 0 -1.884277 2.219434 0.097764 21 8 0 -1.888599 -2.217824 0.097964 22 6 0 -1.426333 -1.139396 -0.238073 23 6 0 -1.424420 1.140047 -0.238422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202831 0.8805584 0.6752010 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7144640889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.517788 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390491 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276848 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411737 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373725 Diff= 0.380D-01 RMSDP= 0.120D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374086 Diff=-0.361D-03 RMSDP= 0.117D-03. It= 7 PL= 0.518D-04 DiagD=F ESCF= -1.374301 Diff=-0.215D-03 RMSDP= 0.166D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= -1.374208 Diff= 0.936D-04 RMSDP= 0.120D-04. It= 9 PL= 0.179D-04 DiagD=F ESCF= -1.374210 Diff=-0.228D-05 RMSDP= 0.185D-04. It= 10 PL= 0.847D-05 DiagD=F ESCF= -1.374214 Diff=-0.381D-05 RMSDP= 0.446D-05. 4-point extrapolation. It= 11 PL= 0.779D-05 DiagD=F ESCF= -1.374213 Diff= 0.128D-05 RMSDP= 0.338D-05. It= 12 PL= 0.936D-05 DiagD=F ESCF= -1.374213 Diff=-0.130D-06 RMSDP= 0.238D-04. It= 13 PL= 0.940D-05 DiagD=F ESCF= -1.374218 Diff=-0.485D-05 RMSDP= 0.374D-05. It= 14 PL= 0.452D-05 DiagD=F ESCF= -1.374213 Diff= 0.485D-05 RMSDP= 0.284D-05. 3-point extrapolation. It= 15 PL= 0.417D-05 DiagD=F ESCF= -1.374213 Diff=-0.126D-06 RMSDP= 0.943D-05. It= 16 PL= 0.198D-04 DiagD=F ESCF= -1.374213 Diff=-0.331D-07 RMSDP= 0.313D-05. It= 17 PL= 0.437D-05 DiagD=F ESCF= -1.374213 Diff= 0.703D-07 RMSDP= 0.237D-05. It= 18 PL= 0.365D-05 DiagD=F ESCF= -1.374213 Diff=-0.880D-07 RMSDP= 0.861D-05. It= 19 PL= 0.718D-06 DiagD=F ESCF= -1.374214 Diff=-0.637D-06 RMSDP= 0.275D-06. It= 20 PL= 0.363D-06 DiagD=F ESCF= -1.374213 Diff= 0.519D-06 RMSDP= 0.212D-06. It= 21 PL= 0.207D-06 DiagD=F ESCF= -1.374213 Diff=-0.769D-09 RMSDP= 0.262D-06. It= 22 PL= 0.205D-06 DiagD=F ESCF= -1.374213 Diff=-0.755D-09 RMSDP= 0.933D-07. Energy= -0.050502389561 NIter= 23. Dipole moment= 2.074236 -0.001110 -0.699730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062071 0.000087553 -0.000010471 2 6 -0.000032975 -0.000084320 0.000012116 3 6 0.000014426 0.000065936 -0.000005556 4 6 0.000045188 -0.000008002 0.000109069 5 1 0.000000762 0.000001991 -0.000012039 6 1 0.000002200 -0.000003186 -0.000007075 7 1 0.000000689 -0.000002289 0.000011867 8 1 -0.000002534 -0.000011000 -0.000019019 9 6 0.000001769 0.000068364 -0.000039558 10 1 0.000005534 0.000032698 -0.000000673 11 1 -0.000000573 -0.000003207 -0.000005529 12 6 -0.000000513 -0.000120364 0.000008609 13 1 0.000010843 -0.000014143 0.000006180 14 1 -0.000059638 -0.000007302 0.000055420 15 8 -0.000091164 -0.000009537 0.000031045 16 6 -0.000011749 0.000049640 -0.000002289 17 1 0.000033142 -0.000009416 -0.000002608 18 6 0.000095751 0.000016343 -0.000140146 19 1 -0.000017245 -0.000052189 0.000045086 20 8 -0.000037796 0.000057689 -0.000007933 21 8 -0.000017869 -0.000007514 0.000036939 22 6 0.000032367 -0.000087738 0.000003699 23 6 0.000091457 0.000039993 -0.000067135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140146 RMS 0.000045917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112024 RMS 0.000027951 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.07814 -0.00007 0.00759 0.01101 0.01350 Eigenvalues --- 0.01437 0.02004 0.02108 0.02196 0.02542 Eigenvalues --- 0.03005 0.03049 0.03295 0.03627 0.04059 Eigenvalues --- 0.04402 0.04542 0.04771 0.05855 0.06270 Eigenvalues --- 0.06433 0.07507 0.08204 0.09413 0.10223 Eigenvalues --- 0.10390 0.10586 0.11320 0.11490 0.12511 Eigenvalues --- 0.13703 0.14230 0.14786 0.17019 0.18203 Eigenvalues --- 0.20305 0.22812 0.23054 0.25395 0.25928 Eigenvalues --- 0.28004 0.30436 0.32722 0.34122 0.35179 Eigenvalues --- 0.35867 0.35921 0.36715 0.36881 0.37546 Eigenvalues --- 0.39397 0.41234 0.42410 0.44089 0.44691 Eigenvalues --- 0.49624 0.52249 0.56399 0.69750 0.72694 Eigenvalues --- 0.84660 1.20778 1.229461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14812 -0.12297 0.00031 0.12926 -0.13576 R6 R7 R8 R9 R10 1 0.00161 0.20361 -0.00915 -0.02705 -0.00334 R11 R12 R13 R14 R15 1 -0.01699 -0.01070 0.00775 0.00738 0.08286 R16 R17 R18 R19 R20 1 0.00651 -0.00948 0.09149 0.01079 0.00108 R21 R22 R23 R24 R25 1 -0.00715 -0.16470 -0.00845 0.00075 0.00976 R26 R27 A1 A2 A3 1 -0.00389 -0.00427 0.04381 -0.05164 0.01625 A4 A5 A6 A7 A8 1 0.05422 -0.05780 0.01360 0.04108 0.02161 A9 A10 A11 A12 A13 1 0.02377 0.04135 0.01014 0.01920 0.05131 A14 A15 A16 A17 A18 1 -0.05495 0.04993 0.00068 -0.01534 -0.03685 A19 A20 A21 A22 A23 1 0.04761 0.05241 -0.04124 0.03221 -0.03882 A24 A25 A26 A27 A28 1 -0.00443 -0.00575 0.05436 -0.00560 0.08990 A29 A30 A31 A32 A33 1 -0.01440 0.03451 0.08271 0.02690 -0.01137 A34 A35 A36 A37 A38 1 0.00702 0.05630 -0.06212 -0.02715 0.00673 A39 A40 A41 A42 A43 1 0.02044 -0.03237 0.03224 -0.02081 -0.02804 A44 A45 D1 D2 D3 1 0.00907 0.01903 -0.01008 0.05808 -0.06781 D4 D5 D6 D7 D8 1 0.00035 -0.01143 -0.21399 0.03971 -0.16284 D9 D10 D11 D12 D13 1 -0.01334 0.23578 -0.07461 0.17451 -0.17593 D14 D15 D16 D17 D18 1 -0.17898 -0.23221 0.06601 0.06296 0.00972 D19 D20 D21 D22 D23 1 0.19812 0.15344 0.14046 -0.00055 -0.04523 D24 D25 D26 D27 D28 1 -0.05821 -0.12450 -0.08598 -0.03456 0.01949 D29 D30 D31 D32 D33 1 0.06498 0.09686 -0.07281 -0.02732 0.00456 D34 D35 D36 D37 D38 1 -0.04363 0.00186 0.03375 0.00047 -0.02767 D39 D40 D41 D42 D43 1 -0.00866 0.07681 -0.01042 0.04126 0.01691 D44 D45 D46 D47 D48 1 0.04660 0.02779 0.02111 -0.04149 -0.04499 D49 D50 D51 D52 D53 1 0.00184 0.02531 0.04133 -0.00191 0.18787 D54 D55 D56 D57 D58 1 -0.21561 -0.02583 -0.21793 -0.19199 -0.18763 D59 D60 D61 D62 D63 1 0.01634 0.04228 0.04665 -0.02268 0.00144 D64 D65 D66 D67 1 -0.01880 0.18608 0.21020 0.18996 RFO step: Lambda0=1.000717863D-07 Lambda=-8.66532367D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.143 Iteration 1 RMS(Cart)= 0.03246684 RMS(Int)= 0.00056495 Iteration 2 RMS(Cart)= 0.00075337 RMS(Int)= 0.00016103 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00006 0.00000 -0.00062 -0.00056 2.63893 R2 2.63502 -0.00008 0.00000 0.00092 0.00092 2.63594 R3 2.07771 0.00000 0.00000 0.00022 0.00022 2.07793 R4 4.99881 0.00002 0.00000 -0.08195 -0.08192 4.91688 R5 2.63481 -0.00005 0.00000 0.00034 0.00034 2.63515 R6 2.07772 0.00000 0.00000 -0.00042 -0.00042 2.07729 R7 4.99423 0.00002 0.00000 0.01009 0.01024 5.00447 R8 2.08288 0.00000 0.00000 0.00119 0.00119 2.08407 R9 2.81518 -0.00002 0.00000 -0.00248 -0.00249 2.81269 R10 2.08297 -0.00001 0.00000 -0.00004 -0.00004 2.08293 R11 2.81518 -0.00002 0.00000 -0.00076 -0.00076 2.81442 R12 2.12413 -0.00004 0.00000 -0.00257 -0.00259 2.12154 R13 2.12812 0.00000 0.00000 0.00055 0.00055 2.12867 R14 2.87659 -0.00011 0.00000 -0.00768 -0.00769 2.86890 R15 4.57039 -0.00003 0.00000 0.07147 0.07139 4.64178 R16 2.12807 0.00000 0.00000 0.00070 0.00070 2.12878 R17 2.12406 0.00002 0.00000 0.00077 0.00070 2.12476 R18 4.55847 0.00011 0.00000 0.06208 0.06200 4.62047 R19 2.66376 0.00006 0.00000 0.00278 0.00275 2.66650 R20 2.66359 0.00008 0.00000 0.00612 0.00609 2.66968 R21 2.06449 0.00003 0.00000 0.00317 0.00314 2.06762 R22 2.66459 -0.00002 0.00000 0.00231 0.00228 2.66687 R23 2.81202 0.00004 0.00000 0.00475 0.00476 2.81678 R24 2.06485 -0.00006 0.00000 -0.00206 -0.00207 2.06278 R25 2.81238 0.00006 0.00000 -0.00265 -0.00259 2.80980 R26 2.30637 0.00007 0.00000 0.00040 0.00040 2.30677 R27 2.30641 0.00001 0.00000 0.00011 0.00011 2.30651 A1 2.06163 -0.00002 0.00000 -0.00053 -0.00061 2.06102 A2 2.10122 0.00001 0.00000 0.00106 0.00110 2.10232 A3 2.10777 0.00000 0.00000 -0.00086 -0.00083 2.10694 A4 2.06166 -0.00002 0.00000 -0.00712 -0.00716 2.05450 A5 2.10119 0.00001 0.00000 0.00357 0.00358 2.10477 A6 2.10780 0.00000 0.00000 0.00215 0.00214 2.10995 A7 2.10302 -0.00001 0.00000 -0.00292 -0.00297 2.10005 A8 2.08919 0.00002 0.00000 -0.00166 -0.00184 2.08735 A9 2.02229 -0.00001 0.00000 -0.00374 -0.00375 2.01853 A10 2.10262 -0.00001 0.00000 -0.00183 -0.00184 2.10078 A11 2.08929 0.00002 0.00000 0.00705 0.00699 2.09628 A12 2.02193 0.00000 0.00000 0.00002 0.00000 2.02193 A13 1.92382 -0.00001 0.00000 0.00156 0.00152 1.92535 A14 1.87306 0.00002 0.00000 -0.00206 -0.00198 1.87108 A15 1.98135 -0.00001 0.00000 -0.00259 -0.00287 1.97848 A16 1.85519 -0.00001 0.00000 0.00075 0.00074 1.85593 A17 1.92040 0.00002 0.00000 0.00111 0.00128 1.92168 A18 1.90507 -0.00001 0.00000 0.00137 0.00147 1.90653 A19 1.86425 0.00001 0.00000 -0.02586 -0.02644 1.83781 A20 1.98127 0.00002 0.00000 -0.00086 -0.00110 1.98017 A21 1.87332 -0.00001 0.00000 0.00077 0.00089 1.87421 A22 1.92370 -0.00003 0.00000 0.00378 0.00371 1.92741 A23 1.90524 -0.00001 0.00000 -0.00131 -0.00124 1.90399 A24 1.92031 0.00000 0.00000 0.00078 0.00087 1.92118 A25 1.85508 0.00002 0.00000 -0.00342 -0.00338 1.85170 A26 1.86672 -0.00001 0.00000 0.00250 0.00175 1.86847 A27 1.88343 -0.00001 0.00000 0.00069 0.00077 1.88420 A28 2.19923 -0.00003 0.00000 -0.00481 -0.00488 2.19435 A29 2.10145 0.00001 0.00000 -0.00351 -0.00347 2.09799 A30 1.86733 0.00003 0.00000 -0.00030 -0.00040 1.86694 A31 2.19899 -0.00003 0.00000 0.00473 0.00463 2.20362 A32 1.86712 0.00000 0.00000 0.00230 0.00235 1.86947 A33 2.10076 0.00005 0.00000 0.00268 0.00256 2.10332 A34 1.53798 -0.00002 0.00000 0.04966 0.04958 1.58755 A35 1.61091 0.00004 0.00000 -0.00681 -0.00703 1.60388 A36 1.55998 -0.00004 0.00000 -0.03402 -0.03386 1.52612 A37 1.90337 -0.00001 0.00000 -0.00174 -0.00177 1.90160 A38 2.02619 0.00001 0.00000 0.00140 0.00161 2.02780 A39 2.35362 0.00001 0.00000 0.00036 0.00016 2.35378 A40 1.54131 -0.00006 0.00000 -0.04947 -0.04963 1.49168 A41 1.61135 0.00005 0.00000 -0.01216 -0.01237 1.59897 A42 1.55680 0.00000 0.00000 0.05344 0.05366 1.61046 A43 1.90339 -0.00001 0.00000 -0.00107 -0.00125 1.90214 A44 2.02631 0.00000 0.00000 0.00231 0.00269 2.02900 A45 2.35349 0.00001 0.00000 -0.00126 -0.00147 2.35201 D1 -0.00066 0.00000 0.00000 0.00517 0.00512 0.00446 D2 2.97276 0.00000 0.00000 -0.00397 -0.00395 2.96880 D3 -2.97393 0.00000 0.00000 0.00746 0.00741 -2.96651 D4 -0.00050 0.00000 0.00000 -0.00168 -0.00166 -0.00216 D5 -2.94984 0.00000 0.00000 0.00504 0.00506 -2.94477 D6 0.59929 -0.00002 0.00000 -0.00966 -0.00971 0.58957 D7 0.02277 0.00000 0.00000 0.00294 0.00296 0.02572 D8 -2.71129 -0.00002 0.00000 -0.01177 -0.01182 -2.72311 D9 2.94843 0.00001 0.00000 0.00326 0.00334 2.95176 D10 -0.59879 0.00001 0.00000 -0.02101 -0.02091 -0.61970 D11 -0.02433 0.00001 0.00000 0.01230 0.01230 -0.01203 D12 2.71164 0.00001 0.00000 -0.01198 -0.01195 2.69969 D13 2.73726 0.00000 0.00000 0.04236 0.04235 2.77961 D14 -1.53273 0.00000 0.00000 0.04292 0.04291 -1.48982 D15 0.57387 -0.00001 0.00000 0.04160 0.04161 0.61549 D16 -0.79184 0.00001 0.00000 0.01933 0.01935 -0.77249 D17 1.22136 0.00000 0.00000 0.01989 0.01991 1.24127 D18 -2.95522 -0.00001 0.00000 0.01857 0.01861 -2.93661 D19 -0.57256 0.00001 0.00000 0.02919 0.02925 -0.54330 D20 1.53438 0.00001 0.00000 0.02754 0.02763 1.56201 D21 -2.73566 0.00001 0.00000 0.02587 0.02604 -2.70962 D22 2.95837 -0.00001 0.00000 0.01566 0.01563 2.97401 D23 -1.21787 -0.00002 0.00000 0.01401 0.01400 -1.20386 D24 0.79527 -0.00001 0.00000 0.01235 0.01242 0.80769 D25 -0.74130 0.00004 0.00000 -0.02494 -0.02493 -0.76623 D26 -2.76573 0.00003 0.00000 -0.02371 -0.02377 -2.78950 D27 1.45693 0.00004 0.00000 -0.02635 -0.02661 1.43032 D28 -0.00101 -0.00001 0.00000 -0.04187 -0.04182 -0.04282 D29 -2.08987 0.00000 0.00000 -0.04137 -0.04137 -2.13123 D30 2.16394 -0.00002 0.00000 -0.03693 -0.03707 2.12687 D31 -2.16625 -0.00001 0.00000 -0.04288 -0.04269 -2.20894 D32 2.02807 0.00000 0.00000 -0.04238 -0.04224 1.98583 D33 -0.00131 -0.00002 0.00000 -0.03794 -0.03794 -0.03925 D34 2.08747 0.00000 0.00000 -0.04521 -0.04516 2.04231 D35 -0.00139 0.00001 0.00000 -0.04471 -0.04471 -0.04610 D36 -2.03077 -0.00001 0.00000 -0.04027 -0.04041 -2.07118 D37 -1.83295 0.00001 0.00000 0.04928 0.04892 -1.78403 D38 0.06949 -0.00001 0.00000 0.04922 0.04891 0.11839 D39 2.42336 0.00000 0.00000 0.04786 0.04827 2.47163 D40 0.74093 0.00002 0.00000 -0.03633 -0.03639 0.70453 D41 -1.45704 0.00001 0.00000 -0.03850 -0.03829 -1.49532 D42 2.76553 0.00001 0.00000 -0.03541 -0.03535 2.73018 D43 1.83141 0.00000 0.00000 0.05063 0.05130 1.88271 D44 -0.07115 0.00002 0.00000 0.05311 0.05287 -0.01828 D45 -2.42475 0.00000 0.00000 0.05231 0.05170 -2.37305 D46 1.61749 0.00003 0.00000 0.01242 0.01217 1.62966 D47 0.01558 0.00000 0.00000 0.00248 0.00254 0.01812 D48 -3.12303 -0.00002 0.00000 -0.00119 -0.00125 -3.12428 D49 -1.61872 -0.00003 0.00000 0.01767 0.01785 -1.60087 D50 -0.01520 0.00001 0.00000 -0.01223 -0.01227 -0.02746 D51 3.12371 0.00001 0.00000 -0.01750 -0.01745 3.10626 D52 0.00313 -0.00002 0.00000 -0.05379 -0.05377 -0.05065 D53 2.63939 0.00004 0.00000 -0.03371 -0.03357 2.60582 D54 -2.63565 -0.00005 0.00000 -0.03563 -0.03575 -2.67140 D55 0.00062 0.00001 0.00000 -0.01556 -0.01555 -0.01493 D56 2.05069 -0.00001 0.00000 -0.02408 -0.02404 2.02665 D57 -2.68259 -0.00002 0.00000 0.02608 0.02594 -2.65665 D58 0.45523 0.00001 0.00000 0.03073 0.03073 0.48596 D59 -1.55990 0.00001 0.00000 -0.04153 -0.04142 -1.60133 D60 -0.00999 0.00000 0.00000 0.00862 0.00856 -0.00143 D61 3.12783 0.00002 0.00000 0.01328 0.01335 3.14118 D62 1.56254 -0.00006 0.00000 -0.03892 -0.03910 1.52344 D63 0.00895 -0.00001 0.00000 0.01767 0.01768 0.02662 D64 -3.12925 -0.00001 0.00000 0.02433 0.02421 -3.10503 D65 -2.05024 -0.00003 0.00000 -0.01949 -0.01957 -2.06981 D66 2.67935 0.00002 0.00000 0.03711 0.03721 2.71656 D67 -0.45884 0.00002 0.00000 0.04377 0.04374 -0.41510 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.132788 0.001800 NO RMS Displacement 0.032539 0.001200 NO Predicted change in Energy=-1.467064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243961 0.692266 0.321127 2 6 0 1.270819 -0.703479 0.356829 3 6 0 0.085869 -1.382338 0.074762 4 6 0 0.036360 1.318200 0.011952 5 1 0 2.178642 1.269181 0.372537 6 1 0 2.225472 -1.242877 0.434633 7 1 0 0.093895 -2.473405 -0.085761 8 1 0 0.008833 2.397749 -0.208841 9 6 0 -1.214216 -0.805020 0.512777 10 1 0 -2.056179 -1.239035 -0.089813 11 1 0 -1.383437 -1.134250 1.576657 12 6 0 -1.252428 0.711200 0.446316 13 1 0 -1.488593 1.119007 1.469508 14 1 0 -2.090208 1.047140 -0.224118 15 8 0 -2.036755 -0.088995 -2.700901 16 6 0 0.103478 -0.798931 -1.997627 17 1 0 0.963735 -1.454194 -2.164154 18 6 0 0.120372 0.611404 -2.045491 19 1 0 0.996522 1.241325 -2.210119 20 8 0 -1.736964 2.128799 -2.755971 21 8 0 -1.817869 -2.309382 -2.550108 22 6 0 -1.260744 -1.231988 -2.413769 23 6 0 -1.222424 1.049529 -2.509990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396460 0.000000 3 C 2.388693 1.394460 0.000000 4 C 1.394877 2.393746 2.701722 0.000000 5 H 1.099592 2.171584 3.391006 2.172969 0.000000 6 H 2.172792 1.099256 2.174133 3.395583 2.513261 7 H 3.392592 2.171099 1.102841 3.793300 4.308498 8 H 2.171423 3.395616 3.791493 1.102240 2.513909 9 C 2.884654 2.491993 1.488413 2.514524 3.979128 10 H 3.845740 3.399298 2.153135 3.305832 4.943544 11 H 3.437403 2.952732 2.115679 3.237073 4.462600 12 C 2.499598 2.894150 2.512368 1.489328 3.476929 13 H 2.994618 3.489107 3.268175 2.118875 3.830732 14 H 3.397045 3.833885 3.275211 2.156733 4.316061 15 O 4.528368 4.546135 3.725932 3.692909 5.390754 16 C 2.983453 2.629688 2.153014 2.919787 3.768431 17 H 3.295821 2.648249 2.405941 3.644397 3.915044 18 C 2.621045 2.970453 2.910614 2.177083 3.242840 19 H 2.601903 3.232139 3.596328 2.421863 2.840475 20 O 4.518636 5.172821 4.864550 3.385727 5.085123 21 O 5.160299 4.535328 3.372473 4.812658 6.109016 22 C 4.178033 3.790032 2.833506 3.751008 5.084164 23 C 3.771726 4.184250 3.782400 2.831415 4.463682 6 7 8 9 10 6 H 0.000000 7 H 2.515676 0.000000 8 H 4.310649 4.873450 0.000000 9 C 3.468324 2.202932 3.503472 0.000000 10 H 4.313651 2.479214 4.183855 1.122669 0.000000 11 H 3.786851 2.596051 4.195407 1.126441 1.800190 12 C 3.989278 3.498199 2.205552 1.518157 2.176434 13 H 4.521475 4.222387 2.587339 2.166217 2.883400 14 H 4.929830 4.145321 2.496068 2.177355 2.290370 15 O 5.415680 4.130864 4.071693 3.393668 2.853200 16 C 3.258195 2.541492 3.664352 2.835222 2.915058 17 H 2.896606 2.472878 4.424087 3.511531 3.670022 18 C 3.744439 3.654763 2.564518 3.214361 3.462106 19 H 3.830964 4.373425 2.513554 4.060671 4.468429 20 O 6.103199 5.626930 3.099679 4.423265 4.307273 21 O 5.137579 3.123260 5.565560 3.465367 2.693601 22 C 4.501912 2.965768 4.432665 2.957894 2.456326 23 C 5.080739 4.474444 2.937512 3.546342 3.433646 11 12 13 14 15 11 H 0.000000 12 C 2.168068 0.000000 13 H 2.258253 1.126500 0.000000 14 H 2.915610 1.124372 1.798742 0.000000 15 O 4.451616 3.340726 4.376306 2.725457 0.000000 16 C 3.885726 3.176765 4.270152 3.371287 2.362033 17 H 4.427781 4.051526 5.083185 4.398520 3.339881 18 C 4.292868 2.846690 3.898929 2.897228 2.360787 19 H 5.064310 3.520718 4.441893 3.675569 3.348340 20 O 5.435452 3.535393 4.351556 2.775797 2.238642 21 O 4.312756 4.292109 5.293353 4.092755 2.236240 22 C 3.993508 3.457764 4.545209 3.267569 1.411053 23 C 4.636324 2.975754 3.988994 2.445049 1.412735 16 17 18 19 20 16 C 0.000000 17 H 1.094140 0.000000 18 C 1.411249 2.234287 0.000000 19 H 2.237258 2.696110 1.091577 0.000000 20 O 3.540327 4.525689 2.501392 2.925322 0.000000 21 O 2.505648 2.935580 3.541526 4.543557 4.443690 22 C 1.490575 2.249442 2.332639 3.354698 3.411565 23 C 2.331810 3.341785 1.486880 2.247316 1.220689 21 22 23 21 O 0.000000 22 C 1.220555 0.000000 23 C 3.411517 2.283867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -2.276164 -0.780112 -0.645961 2 6 0 -2.318323 0.614254 -0.709753 3 6 0 -1.407950 1.326930 0.069882 4 6 0 -1.332926 -1.370856 0.194875 5 1 0 -2.854004 -1.388271 -1.356838 6 1 0 -2.927246 1.121298 -1.471646 7 1 0 -1.278927 2.412302 -0.077021 8 1 0 -1.137999 -2.454302 0.139371 9 6 0 -1.024604 0.808173 1.411265 10 1 0 -0.047950 1.255429 1.737598 11 1 0 -1.799867 1.171751 2.143145 12 6 0 -0.950935 -0.706973 1.472153 13 1 0 -1.655845 -1.078416 2.268478 14 1 0 0.077602 -1.030883 1.790596 15 8 0 2.080628 0.035490 0.281008 16 6 0 0.280810 0.687640 -1.102666 17 1 0 -0.073501 1.307205 -1.931970 18 6 0 0.307893 -0.723183 -1.081027 19 1 0 -0.059357 -1.388036 -1.865016 20 8 0 1.950363 -2.192232 0.102673 21 8 0 1.835696 2.249956 0.088876 22 6 0 1.403264 1.157516 -0.241778 23 6 0 1.456202 -1.125687 -0.226516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182625 0.8776615 0.6739112 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.4027008582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 227.915960 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.932450 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.564D-01 DiagD=T ESCF= 7.943701 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.339D-01 DiagD=F ESCF= -3.228858 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.130D-01 DiagD=F ESCF= -1.193866 Diff= 0.203D+01 RMSDP= 0.247D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.313623 Diff=-0.120D+00 RMSDP= 0.337D-02. It= 7 PL= 0.378D-02 DiagD=F ESCF= -1.453254 Diff=-0.140D+00 RMSDP= 0.293D-03. It= 8 PL= 0.141D-02 DiagD=F ESCF= -1.368019 Diff= 0.852D-01 RMSDP= 0.183D-03. It= 9 PL= 0.892D-03 DiagD=F ESCF= -1.368644 Diff=-0.625D-03 RMSDP= 0.230D-03. It= 10 PL= 0.198D-03 DiagD=F ESCF= -1.369290 Diff=-0.646D-03 RMSDP= 0.322D-04. It= 11 PL= 0.940D-04 DiagD=F ESCF= -1.368942 Diff= 0.348D-03 RMSDP= 0.195D-04. It= 12 PL= 0.696D-04 DiagD=F ESCF= -1.368948 Diff=-0.646D-05 RMSDP= 0.311D-04. It= 13 PL= 0.184D-04 DiagD=F ESCF= -1.368959 Diff=-0.106D-04 RMSDP= 0.525D-05. It= 14 PL= 0.108D-04 DiagD=F ESCF= -1.368954 Diff= 0.525D-05 RMSDP= 0.348D-05. It= 15 PL= 0.641D-05 DiagD=F ESCF= -1.368954 Diff=-0.187D-06 RMSDP= 0.658D-05. It= 16 PL= 0.134D-05 DiagD=F ESCF= -1.368954 Diff=-0.437D-06 RMSDP= 0.103D-05. It= 17 PL= 0.190D-05 DiagD=F ESCF= -1.368954 Diff= 0.225D-06 RMSDP= 0.663D-06. It= 18 PL= 0.121D-05 DiagD=F ESCF= -1.368954 Diff=-0.688D-08 RMSDP= 0.126D-05. It= 19 PL= 0.292D-06 DiagD=F ESCF= -1.368954 Diff=-0.161D-07 RMSDP= 0.211D-06. It= 20 PL= 0.384D-06 DiagD=F ESCF= -1.368954 Diff= 0.801D-08 RMSDP= 0.136D-06. It= 21 PL= 0.245D-06 DiagD=F ESCF= -1.368954 Diff=-0.257D-09 RMSDP= 0.307D-06. It= 22 PL= 0.707D-07 DiagD=F ESCF= -1.368954 Diff=-0.917D-09 RMSDP= 0.362D-07. Energy= -0.050309120890 NIter= 23. Dipole moment= -2.086644 -0.042839 -0.690105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364216 -0.000361182 0.001178624 2 6 0.001234541 0.002085638 -0.000380894 3 6 -0.000440402 -0.003676821 -0.000579017 4 6 0.000199757 0.000673453 -0.001693574 5 1 -0.000120229 -0.000009059 0.000248349 6 1 -0.000016393 0.000078615 0.000227808 7 1 0.000072193 -0.000039192 0.000089147 8 1 -0.000050103 0.000123592 0.000132319 9 6 -0.000480972 -0.001490565 0.000234015 10 1 -0.000473500 -0.000358669 -0.000804439 11 1 -0.000155101 -0.000085447 0.000025824 12 6 -0.000255130 0.002557829 0.000558675 13 1 0.000140583 0.000228995 -0.000019802 14 1 0.000570702 0.000152477 -0.000525137 15 8 0.001896895 0.000709185 0.000363601 16 6 -0.000231695 -0.000951104 -0.000043480 17 1 -0.000614197 0.000427606 -0.000161219 18 6 -0.001443024 -0.000073505 0.001286268 19 1 0.000458821 -0.000066875 -0.001134856 20 8 -0.000234173 -0.001266525 0.000516714 21 8 0.000280951 0.000837829 -0.000022741 22 6 0.000277495 0.002454676 0.000460610 23 6 -0.000981236 -0.001950953 0.000043204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676821 RMS 0.000942093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002766416 RMS 0.000585090 Search for a saddle point. Step number 31 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.07824 0.00257 0.00740 0.01114 0.01362 Eigenvalues --- 0.01439 0.02000 0.02108 0.02197 0.02544 Eigenvalues --- 0.03002 0.03049 0.03300 0.03631 0.04052 Eigenvalues --- 0.04403 0.04542 0.04758 0.05854 0.06267 Eigenvalues --- 0.06433 0.07493 0.08200 0.09406 0.10194 Eigenvalues --- 0.10446 0.10514 0.11308 0.11472 0.12485 Eigenvalues --- 0.13685 0.14177 0.14744 0.16988 0.18197 Eigenvalues --- 0.20286 0.22782 0.23032 0.25345 0.25895 Eigenvalues --- 0.27961 0.30465 0.32720 0.34130 0.35175 Eigenvalues --- 0.35864 0.35927 0.36715 0.36870 0.37560 Eigenvalues --- 0.39378 0.41224 0.42421 0.44088 0.44656 Eigenvalues --- 0.49620 0.52230 0.56385 0.69677 0.72699 Eigenvalues --- 0.84686 1.20812 1.229481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14781 0.12369 -0.00031 -0.13709 0.13554 R6 R7 R8 R9 R10 1 -0.00164 -0.20112 0.00914 0.02640 0.00330 R11 R12 R13 R14 R15 1 0.01730 0.01159 -0.00760 -0.00772 -0.06806 R16 R17 R18 R19 R20 1 -0.00637 0.00856 -0.07834 -0.01010 -0.00159 R21 R22 R23 R24 R25 1 0.00702 0.16467 0.00887 -0.00069 -0.01021 R26 R27 A1 A2 A3 1 0.00390 0.00428 -0.04360 0.05145 -0.01647 A4 A5 A6 A7 A8 1 -0.05499 0.05784 -0.01346 -0.04236 -0.02553 A9 A10 A11 A12 A13 1 -0.02477 -0.04015 -0.00911 -0.01827 -0.04996 A14 A15 A16 A17 A18 1 0.05435 -0.05133 -0.00155 0.01659 0.03707 A19 A20 A21 A22 A23 1 -0.05139 -0.05215 0.04105 -0.03087 0.03818 A24 A25 A26 A27 A28 1 0.00423 0.00547 -0.05531 0.00528 -0.09098 A29 A30 A31 A32 A33 1 0.01244 -0.03640 -0.08115 -0.02489 0.01235 A34 A35 A36 A37 A38 1 0.00207 -0.05902 0.05723 0.02827 -0.00781 A39 A40 A41 A42 A43 1 -0.02046 0.02530 -0.03268 0.02810 0.02723 A44 A45 D1 D2 D3 1 -0.00831 -0.01907 0.00928 -0.05908 0.06768 D4 D5 D6 D7 D8 1 -0.00068 0.01259 0.21443 -0.03906 0.16279 D9 D10 D11 D12 D13 1 0.01344 -0.23716 0.07443 -0.17618 0.18280 D14 D15 D16 D17 D18 1 0.18532 0.23735 -0.06071 -0.05819 -0.00616 D19 D20 D21 D22 D23 1 -0.19538 -0.15155 -0.13819 0.00259 0.04643 D24 D25 D26 D27 D28 1 0.05978 0.11969 0.08168 0.02971 -0.02315 D29 D30 D31 D32 D33 1 -0.06809 -0.09905 0.06743 0.02249 -0.00847 D34 D35 D36 D37 D38 1 0.03824 -0.00670 -0.03765 0.00659 0.03325 D39 D40 D41 D42 D43 1 0.01468 -0.08226 0.00422 -0.04632 -0.01177 D44 D45 D46 D47 D48 1 -0.04158 -0.02191 -0.02044 0.04041 0.04439 D49 D50 D51 D52 D53 1 0.00125 -0.02684 -0.04326 -0.00047 -0.19105 D54 D55 D56 D57 D58 1 0.21353 0.02295 0.21286 0.19594 0.19088 D59 D60 D61 D62 D63 1 -0.02281 -0.03973 -0.04479 0.01693 0.00131 D64 D65 D66 D67 1 0.02190 -0.19085 -0.20647 -0.18588 RFO step: Lambda0=8.864156237D-06 Lambda=-3.62371642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02772140 RMS(Int)= 0.00040961 Iteration 2 RMS(Cart)= 0.00054527 RMS(Int)= 0.00011756 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 0.00019 0.00000 0.00048 0.00054 2.63946 R2 2.63594 0.00054 0.00000 -0.00109 -0.00109 2.63484 R3 2.07793 -0.00010 0.00000 -0.00021 -0.00021 2.07772 R4 4.91688 0.00019 0.00000 0.07028 0.07030 4.98718 R5 2.63515 0.00227 0.00000 0.00007 0.00007 2.63522 R6 2.07729 -0.00004 0.00000 0.00041 0.00041 2.07770 R7 5.00447 0.00011 0.00000 -0.00863 -0.00852 4.99594 R8 2.08407 0.00003 0.00000 -0.00121 -0.00121 2.08286 R9 2.81269 0.00144 0.00000 0.00273 0.00273 2.81542 R10 2.08293 0.00010 0.00000 0.00001 0.00001 2.08294 R11 2.81442 0.00057 0.00000 0.00070 0.00070 2.81512 R12 2.12154 0.00046 0.00000 0.00268 0.00266 2.12420 R13 2.12867 0.00007 0.00000 -0.00046 -0.00046 2.12820 R14 2.86890 0.00274 0.00000 0.00743 0.00743 2.87633 R15 4.64178 -0.00052 0.00000 -0.06074 -0.06081 4.58098 R16 2.12878 0.00004 0.00000 -0.00067 -0.00067 2.12811 R17 2.12476 -0.00045 0.00000 -0.00073 -0.00076 2.12399 R18 4.62047 -0.00117 0.00000 -0.05264 -0.05269 4.56779 R19 2.66650 -0.00172 0.00000 -0.00263 -0.00265 2.66385 R20 2.66968 -0.00277 0.00000 -0.00581 -0.00583 2.66386 R21 2.06762 -0.00074 0.00000 -0.00307 -0.00309 2.06453 R22 2.66687 -0.00053 0.00000 -0.00203 -0.00205 2.66482 R23 2.81678 -0.00137 0.00000 -0.00449 -0.00449 2.81229 R24 2.06278 0.00046 0.00000 0.00187 0.00187 2.06465 R25 2.80980 -0.00060 0.00000 0.00214 0.00218 2.81198 R26 2.30677 -0.00113 0.00000 -0.00036 -0.00036 2.30641 R27 2.30651 -0.00087 0.00000 -0.00008 -0.00008 2.30644 A1 2.06102 0.00053 0.00000 0.00069 0.00063 2.06165 A2 2.10232 -0.00028 0.00000 -0.00108 -0.00104 2.10128 A3 2.10694 -0.00025 0.00000 0.00068 0.00070 2.10764 A4 2.05450 0.00082 0.00000 0.00710 0.00707 2.06157 A5 2.10477 -0.00049 0.00000 -0.00354 -0.00354 2.10123 A6 2.10995 -0.00030 0.00000 -0.00210 -0.00211 2.10784 A7 2.10005 0.00076 0.00000 0.00300 0.00295 2.10300 A8 2.08735 -0.00149 0.00000 0.00104 0.00088 2.08823 A9 2.01853 0.00069 0.00000 0.00382 0.00381 2.02234 A10 2.10078 0.00038 0.00000 0.00195 0.00194 2.10272 A11 2.09628 -0.00071 0.00000 -0.00645 -0.00650 2.08978 A12 2.02193 0.00013 0.00000 -0.00010 -0.00012 2.02181 A13 1.92535 0.00014 0.00000 -0.00102 -0.00103 1.92432 A14 1.87108 -0.00016 0.00000 0.00139 0.00144 1.87252 A15 1.97848 0.00016 0.00000 0.00294 0.00273 1.98121 A16 1.85593 0.00011 0.00000 -0.00080 -0.00081 1.85511 A17 1.92168 -0.00026 0.00000 -0.00093 -0.00083 1.92085 A18 1.90653 0.00002 0.00000 -0.00178 -0.00169 1.90485 A19 1.83781 -0.00067 0.00000 0.02251 0.02209 1.85990 A20 1.98017 0.00026 0.00000 0.00146 0.00127 1.98144 A21 1.87421 -0.00033 0.00000 -0.00104 -0.00095 1.87326 A22 1.92741 0.00033 0.00000 -0.00322 -0.00326 1.92415 A23 1.90399 0.00030 0.00000 0.00124 0.00129 1.90528 A24 1.92118 -0.00060 0.00000 -0.00125 -0.00118 1.92000 A25 1.85170 0.00003 0.00000 0.00302 0.00304 1.85474 A26 1.86847 -0.00017 0.00000 -0.00064 -0.00118 1.86729 A27 1.88420 0.00007 0.00000 -0.00080 -0.00075 1.88346 A28 2.19435 0.00027 0.00000 0.00422 0.00418 2.19853 A29 2.09799 0.00022 0.00000 0.00298 0.00302 2.10100 A30 1.86694 -0.00071 0.00000 0.00007 0.00001 1.86694 A31 2.20362 -0.00017 0.00000 -0.00446 -0.00452 2.19910 A32 1.86947 -0.00019 0.00000 -0.00194 -0.00191 1.86756 A33 2.10332 0.00012 0.00000 -0.00176 -0.00185 2.10147 A34 1.58755 0.00023 0.00000 -0.04175 -0.04182 1.54573 A35 1.60388 0.00022 0.00000 0.00634 0.00619 1.61007 A36 1.52612 -0.00030 0.00000 0.02852 0.02864 1.55476 A37 1.90160 0.00060 0.00000 0.00187 0.00185 1.90346 A38 2.02780 -0.00048 0.00000 -0.00180 -0.00165 2.02615 A39 2.35378 -0.00012 0.00000 -0.00006 -0.00021 2.35357 A40 1.49168 0.00062 0.00000 0.04224 0.04212 1.53380 A41 1.59897 -0.00015 0.00000 0.01040 0.01025 1.60923 A42 1.61046 -0.00036 0.00000 -0.04602 -0.04585 1.56461 A43 1.90214 0.00022 0.00000 0.00119 0.00106 1.90320 A44 2.02900 -0.00064 0.00000 -0.00311 -0.00284 2.02616 A45 2.35201 0.00042 0.00000 0.00197 0.00181 2.35382 D1 0.00446 -0.00013 0.00000 -0.00554 -0.00558 -0.00113 D2 2.96880 0.00004 0.00000 0.00344 0.00344 2.97225 D3 -2.96651 -0.00005 0.00000 -0.00749 -0.00753 -2.97404 D4 -0.00216 0.00012 0.00000 0.00149 0.00150 -0.00066 D5 -2.94477 0.00010 0.00000 -0.00434 -0.00432 -2.94910 D6 0.58957 0.00063 0.00000 0.00917 0.00913 0.59871 D7 0.02572 0.00002 0.00000 -0.00256 -0.00255 0.02317 D8 -2.72311 0.00055 0.00000 0.01095 0.01090 -2.71221 D9 2.95176 -0.00003 0.00000 -0.00225 -0.00218 2.94958 D10 -0.61970 0.00002 0.00000 0.01941 0.01948 -0.60021 D11 -0.01203 -0.00018 0.00000 -0.01110 -0.01110 -0.02313 D12 2.69969 -0.00013 0.00000 0.01055 0.01057 2.71026 D13 2.77961 -0.00039 0.00000 -0.03694 -0.03695 2.74266 D14 -1.48982 -0.00028 0.00000 -0.03765 -0.03764 -1.52746 D15 0.61549 -0.00027 0.00000 -0.03711 -0.03708 0.57840 D16 -0.77249 -0.00030 0.00000 -0.01642 -0.01641 -0.78890 D17 1.24127 -0.00019 0.00000 -0.01713 -0.01711 1.22416 D18 -2.93661 -0.00018 0.00000 -0.01659 -0.01655 -2.95315 D19 -0.54330 -0.00049 0.00000 -0.02561 -0.02556 -0.56886 D20 1.56201 -0.00018 0.00000 -0.02387 -0.02380 1.53821 D21 -2.70962 -0.00015 0.00000 -0.02255 -0.02242 -2.73203 D22 2.97401 -0.00005 0.00000 -0.01322 -0.01324 2.96077 D23 -1.20386 0.00026 0.00000 -0.01148 -0.01148 -1.21535 D24 0.80769 0.00029 0.00000 -0.01015 -0.01010 0.79759 D25 -0.76623 -0.00043 0.00000 0.02007 0.02008 -0.74615 D26 -2.78950 -0.00037 0.00000 0.01939 0.01935 -2.77015 D27 1.43032 -0.00032 0.00000 0.02245 0.02225 1.45257 D28 -0.04282 0.00005 0.00000 0.03635 0.03640 -0.00642 D29 -2.13123 0.00008 0.00000 0.03587 0.03588 -2.09536 D30 2.12687 0.00021 0.00000 0.03223 0.03213 2.15901 D31 -2.20894 -0.00005 0.00000 0.03625 0.03638 -2.17256 D32 1.98583 -0.00001 0.00000 0.03576 0.03586 2.02169 D33 -0.03925 0.00012 0.00000 0.03212 0.03212 -0.00713 D34 2.04231 -0.00004 0.00000 0.03878 0.03881 2.08112 D35 -0.04610 0.00000 0.00000 0.03829 0.03829 -0.00781 D36 -2.07118 0.00013 0.00000 0.03465 0.03455 -2.03664 D37 -1.78403 -0.00046 0.00000 -0.04118 -0.04142 -1.82545 D38 0.11839 0.00016 0.00000 -0.04083 -0.04105 0.07734 D39 2.47163 0.00002 0.00000 -0.04102 -0.04071 2.43092 D40 0.70453 0.00026 0.00000 0.03084 0.03079 0.73533 D41 -1.49532 0.00012 0.00000 0.03220 0.03236 -1.46296 D42 2.73018 0.00006 0.00000 0.02967 0.02972 2.75990 D43 1.88271 0.00017 0.00000 -0.04392 -0.04342 1.83929 D44 -0.01828 -0.00006 0.00000 -0.04445 -0.04462 -0.06290 D45 -2.37305 -0.00044 0.00000 -0.04365 -0.04409 -2.41714 D46 1.62966 0.00044 0.00000 -0.00966 -0.00984 1.61982 D47 0.01812 0.00010 0.00000 -0.00204 -0.00200 0.01612 D48 -3.12428 0.00022 0.00000 0.00161 0.00157 -3.12271 D49 -1.60087 -0.00009 0.00000 -0.01515 -0.01501 -1.61588 D50 -0.02746 -0.00005 0.00000 0.01030 0.01028 -0.01718 D51 3.10626 -0.00004 0.00000 0.01523 0.01526 3.12152 D52 -0.05065 0.00013 0.00000 0.04546 0.04547 -0.00518 D53 2.60582 -0.00034 0.00000 0.02792 0.02802 2.63384 D54 -2.67140 0.00054 0.00000 0.03077 0.03067 -2.64073 D55 -0.01493 0.00007 0.00000 0.01322 0.01323 -0.00170 D56 2.02665 -0.00011 0.00000 0.02036 0.02040 2.04705 D57 -2.65665 0.00024 0.00000 -0.02155 -0.02166 -2.67830 D58 0.48596 0.00009 0.00000 -0.02618 -0.02617 0.45979 D59 -1.60133 -0.00045 0.00000 0.03460 0.03468 -1.56664 D60 -0.00143 -0.00010 0.00000 -0.00732 -0.00737 -0.00880 D61 3.14118 -0.00025 0.00000 -0.01194 -0.01189 3.12929 D62 1.52344 0.00059 0.00000 0.03330 0.03316 1.55660 D63 0.02662 -0.00001 0.00000 -0.01494 -0.01494 0.01169 D64 -3.10503 -0.00002 0.00000 -0.02113 -0.02122 -3.12625 D65 -2.06981 0.00007 0.00000 0.01607 0.01599 -2.05382 D66 2.71656 -0.00053 0.00000 -0.03217 -0.03210 2.68446 D67 -0.41510 -0.00055 0.00000 -0.03836 -0.03838 -0.45348 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.114416 0.001800 NO RMS Displacement 0.027700 0.001200 NO Predicted change in Energy=-1.886579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252886 0.685342 0.325134 2 6 0 1.265385 -0.710814 0.363660 3 6 0 0.078569 -1.386719 0.082160 4 6 0 0.054868 1.323332 0.006087 5 1 0 2.193292 1.251909 0.384264 6 1 0 2.215814 -1.256308 0.452852 7 1 0 0.080250 -2.477408 -0.076731 8 1 0 0.037787 2.403427 -0.213102 9 6 0 -1.223831 -0.791714 0.493733 10 1 0 -2.057253 -1.205138 -0.137172 11 1 0 -1.428095 -1.130250 1.548242 12 6 0 -1.238522 0.729564 0.446299 13 1 0 -1.458022 1.129440 1.475921 14 1 0 -2.074941 1.085646 -0.214695 15 8 0 -2.041195 -0.119612 -2.689366 16 6 0 0.114780 -0.794234 -2.004785 17 1 0 0.984652 -1.435956 -2.163140 18 6 0 0.107119 0.615329 -2.045202 19 1 0 0.970611 1.257007 -2.235802 20 8 0 -1.797510 2.100853 -2.702311 21 8 0 -1.776024 -2.334426 -2.569638 22 6 0 -1.240617 -1.247977 -2.419225 23 6 0 -1.251862 1.030612 -2.486746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396743 0.000000 3 C 2.394054 1.394497 0.000000 4 C 1.394299 2.393942 2.711222 0.000000 5 H 1.099481 2.171110 3.394949 2.172781 0.000000 6 H 2.171071 1.099470 2.173071 3.394677 2.509256 7 H 3.396992 2.172405 1.102203 3.801727 4.311063 8 H 2.172091 3.396785 3.801848 1.102244 2.515759 9 C 2.888641 2.493925 1.489855 2.519185 3.983103 10 H 3.839878 3.396338 2.154719 3.297687 4.937217 11 H 3.461217 2.972203 2.117831 3.255378 4.488203 12 C 2.494744 2.889821 2.519123 1.489700 3.471893 13 H 2.978348 3.469957 3.261095 2.118217 3.812979 14 H 3.395009 3.836605 3.292160 2.154374 4.313259 15 O 4.537194 4.539158 3.712184 3.706890 5.409173 16 C 2.985457 2.634461 2.169721 2.920836 3.770208 17 H 3.280756 2.643740 2.421731 3.630938 3.895471 18 C 2.633662 2.983765 2.921418 2.170665 3.264913 19 H 2.639105 3.273593 3.627392 2.422612 2.891318 20 O 4.524821 5.165944 4.841085 3.372130 5.116068 21 O 5.164591 4.526646 3.371898 4.833810 6.110876 22 C 4.181721 3.783258 2.831330 3.764579 5.089274 23 C 3.781487 4.182572 3.769988 2.829743 4.490073 6 7 8 9 10 6 H 0.000000 7 H 2.516381 0.000000 8 H 4.310564 4.882924 0.000000 9 C 3.471121 2.206268 3.507167 0.000000 10 H 4.313913 2.488220 4.173332 1.124079 0.000000 11 H 3.807078 2.594316 4.211653 1.126197 1.800574 12 C 3.984491 3.506763 2.205808 1.522088 2.180329 13 H 4.498393 4.217388 2.591001 2.170339 2.900242 14 H 4.933655 4.166441 2.490013 2.179619 2.292164 15 O 5.411814 4.109207 4.101192 3.354388 2.773502 16 C 3.266166 2.559621 3.666210 2.834515 2.893881 17 H 2.896799 2.501133 4.409089 3.514458 3.662104 18 C 3.766948 3.666145 2.560995 3.193336 3.411625 19 H 3.885375 4.404563 2.505146 4.057486 4.431068 20 O 6.110021 5.601796 3.107415 4.348649 4.192491 21 O 5.121773 3.111396 5.593785 3.474064 2.696530 22 C 4.493975 2.956935 4.453544 2.948522 2.424148 23 C 5.088813 4.459697 2.952503 3.493553 3.341816 11 12 13 14 15 11 H 0.000000 12 C 2.170052 0.000000 13 H 2.261045 1.126146 0.000000 14 H 2.904574 1.123968 1.800191 0.000000 15 O 4.399386 3.346308 4.387464 2.752778 0.000000 16 C 3.888106 3.187664 4.276628 3.396064 2.360506 17 H 4.437246 4.054769 5.078452 4.417695 3.341470 18 C 4.279810 2.833968 3.887453 2.886753 2.360157 19 H 5.076591 3.514560 4.437502 3.659184 3.342421 20 O 5.351980 3.479460 4.303082 2.701082 2.233835 21 O 4.304420 4.332762 5.335358 4.163173 2.233842 22 C 3.973638 3.481652 4.568539 3.316904 1.409648 23 C 4.580558 2.948484 3.969257 2.417169 1.409652 16 17 18 19 20 16 C 0.000000 17 H 1.092502 0.000000 18 C 1.410164 2.234221 0.000000 19 H 2.234593 2.693979 1.092564 0.000000 20 O 3.539057 4.532124 2.503235 2.931246 0.000000 21 O 2.503276 2.931522 3.538689 4.533635 4.437315 22 C 1.488201 2.247830 2.329849 3.346359 3.406601 23 C 2.330249 3.345247 1.488036 2.248025 1.220498 21 22 23 21 O 0.000000 22 C 1.220515 0.000000 23 C 3.406626 2.279618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -2.303276 -0.708576 -0.662191 2 6 0 -2.308470 0.688138 -0.669445 3 6 0 -1.376982 1.352990 0.127376 4 6 0 -1.366170 -1.358180 0.140254 5 1 0 -2.908362 -1.270889 -1.387817 6 1 0 -2.917223 1.238315 -1.401265 7 1 0 -1.222174 2.438888 0.019161 8 1 0 -1.203351 -2.443944 0.042540 9 6 0 -0.974661 0.766215 1.436385 10 1 0 0.031465 1.159966 1.746584 11 1 0 -1.708924 1.133149 2.207447 12 6 0 -0.963932 -0.755825 1.442013 13 1 0 -1.686785 -1.127745 2.221347 14 1 0 0.050033 -1.132122 1.747920 15 8 0 2.078517 0.004588 0.274514 16 6 0 0.290647 0.703332 -1.099265 17 1 0 -0.067289 1.342674 -1.909626 18 6 0 0.294268 -0.706825 -1.096867 19 1 0 -0.064431 -1.351296 -1.902900 20 8 0 1.895089 -2.214760 0.098827 21 8 0 1.880724 2.222531 0.096594 22 6 0 1.422664 1.142013 -0.238545 23 6 0 1.429643 -1.137593 -0.236860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200875 0.8799998 0.6749246 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6568975931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.586005 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.378602 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274433 Diff=-0.896D+00 RMSDP= 0.240D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.412228 Diff=-0.138D+00 RMSDP= 0.304D-03. It= 5 PL= 0.169D-02 DiagD=F ESCF= -1.373587 Diff= 0.386D-01 RMSDP= 0.130D-03. It= 6 PL= 0.738D-03 DiagD=F ESCF= -1.373994 Diff=-0.406D-03 RMSDP= 0.135D-03. It= 7 PL= 0.761D-04 DiagD=F ESCF= -1.374263 Diff=-0.269D-03 RMSDP= 0.237D-04. It= 8 PL= 0.485D-04 DiagD=F ESCF= -1.374152 Diff= 0.111D-03 RMSDP= 0.176D-04. It= 9 PL= 0.356D-04 DiagD=F ESCF= -1.374157 Diff=-0.489D-05 RMSDP= 0.324D-04. It= 10 PL= 0.124D-04 DiagD=F ESCF= -1.374168 Diff=-0.110D-04 RMSDP= 0.542D-05. 4-point extrapolation. It= 11 PL= 0.116D-04 DiagD=F ESCF= -1.374163 Diff= 0.512D-05 RMSDP= 0.411D-05. It= 12 PL= 0.125D-04 DiagD=F ESCF= -1.374163 Diff= 0.168D-06 RMSDP= 0.397D-04. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.374176 Diff=-0.129D-04 RMSDP= 0.702D-05. It= 14 PL= 0.118D-04 DiagD=F ESCF= -1.374163 Diff= 0.131D-04 RMSDP= 0.532D-05. 3-point extrapolation. It= 15 PL= 0.988D-05 DiagD=F ESCF= -1.374163 Diff=-0.443D-06 RMSDP= 0.169D-04. It= 16 PL= 0.451D-04 DiagD=F ESCF= -1.374163 Diff=-0.127D-06 RMSDP= 0.591D-05. It= 17 PL= 0.104D-04 DiagD=F ESCF= -1.374163 Diff= 0.267D-06 RMSDP= 0.448D-05. It= 18 PL= 0.827D-05 DiagD=F ESCF= -1.374163 Diff=-0.314D-06 RMSDP= 0.153D-04. It= 19 PL= 0.157D-05 DiagD=F ESCF= -1.374165 Diff=-0.204D-05 RMSDP= 0.286D-06. It= 20 PL= 0.939D-06 DiagD=F ESCF= -1.374164 Diff= 0.161D-05 RMSDP= 0.231D-06. It= 21 PL= 0.379D-06 DiagD=F ESCF= -1.374164 Diff=-0.808D-09 RMSDP= 0.246D-06. It= 22 PL= 0.321D-06 DiagD=F ESCF= -1.374164 Diff=-0.722D-09 RMSDP= 0.101D-06. It= 23 PL= 0.232D-06 DiagD=F ESCF= -1.374164 Diff=-0.508D-10 RMSDP= 0.763D-07. Energy= -0.050500573599 NIter= 24. Dipole moment= -2.076852 -0.005362 -0.698588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065164 -0.000091980 0.000087771 2 6 0.000004692 -0.000010679 0.000039038 3 6 -0.000052346 0.000151648 -0.000006054 4 6 -0.000102769 0.000030505 -0.000061703 5 1 0.000005842 -0.000003285 0.000006621 6 1 -0.000003293 -0.000004488 -0.000001120 7 1 -0.000000944 -0.000000345 0.000004334 8 1 0.000006647 0.000005080 -0.000021709 9 6 0.000033528 -0.000068962 -0.000029608 10 1 0.000100519 0.000074080 -0.000061864 11 1 -0.000025255 -0.000017879 -0.000013333 12 6 -0.000039262 -0.000058071 -0.000009224 13 1 0.000021105 -0.000021140 0.000016065 14 1 -0.000011680 0.000035436 -0.000054710 15 8 0.000017459 -0.000037281 0.000021462 16 6 -0.000063757 0.000029464 -0.000040676 17 1 0.000059450 -0.000042489 -0.000007187 18 6 0.000055945 0.000102018 0.000050893 19 1 -0.000001197 -0.000031592 -0.000108601 20 8 0.000005548 -0.000002046 0.000057062 21 8 0.000007466 0.000039461 0.000041468 22 6 -0.000055550 -0.000039805 0.000042037 23 6 -0.000027312 -0.000037651 0.000049038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151648 RMS 0.000048508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109677 RMS 0.000028051 Search for a saddle point. Step number 32 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.07873 0.00241 0.00768 0.01114 0.01329 Eigenvalues --- 0.01436 0.01998 0.02111 0.02191 0.02539 Eigenvalues --- 0.03002 0.03049 0.03317 0.03615 0.04048 Eigenvalues --- 0.04405 0.04521 0.04703 0.05848 0.06271 Eigenvalues --- 0.06434 0.07494 0.08207 0.09395 0.10213 Eigenvalues --- 0.10397 0.10572 0.11319 0.11489 0.12507 Eigenvalues --- 0.13670 0.14219 0.14801 0.16998 0.18212 Eigenvalues --- 0.20306 0.22771 0.23053 0.25387 0.25954 Eigenvalues --- 0.28022 0.30495 0.32721 0.34138 0.35182 Eigenvalues --- 0.35864 0.35961 0.36715 0.36866 0.37563 Eigenvalues --- 0.39398 0.41217 0.42399 0.44088 0.44693 Eigenvalues --- 0.49641 0.52238 0.56362 0.69734 0.72675 Eigenvalues --- 0.84724 1.20807 1.229491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14865 -0.12349 0.00025 0.13559 -0.13539 R6 R7 R8 R9 R10 1 0.00159 0.20562 -0.00910 -0.02636 -0.00327 R11 R12 R13 R14 R15 1 -0.01719 -0.01097 0.00768 0.00816 0.06946 R16 R17 R18 R19 R20 1 0.00647 -0.00872 0.08105 0.00979 0.00060 R21 R22 R23 R24 R25 1 -0.00695 -0.16499 -0.00906 -0.00020 0.00953 R26 R27 A1 A2 A3 1 -0.00384 -0.00431 0.04354 -0.05149 0.01631 A4 A5 A6 A7 A8 1 0.05425 -0.05779 0.01344 0.04111 0.02220 A9 A10 A11 A12 A13 1 0.02359 0.04106 0.01046 0.01918 0.05113 A14 A15 A16 A17 A18 1 -0.05488 0.05019 0.00066 -0.01574 -0.03663 A19 A20 A21 A22 A23 1 0.04955 0.05181 -0.04104 0.03273 -0.03782 A24 A25 A26 A27 A28 1 -0.00494 -0.00637 0.05179 -0.00587 0.08906 A29 A30 A31 A32 A33 1 -0.01309 0.03486 0.08188 0.02611 -0.00859 A34 A35 A36 A37 A38 1 -0.00274 0.06028 -0.05935 -0.02704 0.00667 A39 A40 A41 A42 A43 1 0.02039 -0.02805 0.03850 -0.03277 -0.02745 A44 A45 D1 D2 D3 1 0.00860 0.01892 -0.00861 0.05874 -0.06584 D4 D5 D6 D7 D8 1 0.00151 -0.01039 -0.21378 0.04024 -0.16315 D9 D10 D11 D12 D13 1 -0.01268 0.23579 -0.07315 0.17531 -0.17938 D14 D15 D16 D17 D18 1 -0.18255 -0.23528 0.06200 0.05882 0.00610 D19 D20 D21 D22 D23 1 0.19489 0.15123 0.13788 -0.00447 -0.04813 D24 D25 D26 D27 D28 1 -0.06148 -0.11865 -0.08010 -0.02870 0.02349 D29 D30 D31 D32 D33 1 0.06842 0.10073 -0.06853 -0.02360 0.00871 D34 D35 D36 D37 D38 1 -0.03920 0.00573 0.03805 -0.00643 -0.03436 D39 D40 D41 D42 D43 1 -0.01531 0.08163 -0.00486 0.04622 0.01121 D44 D45 D46 D47 D48 1 0.04047 0.02196 0.02244 -0.04077 -0.04529 D49 D50 D51 D52 D53 1 -0.00465 0.02719 0.04607 -0.00211 0.19213 D54 D55 D56 D57 D58 1 -0.21609 -0.02184 -0.21179 -0.19483 -0.18916 D59 D60 D61 D62 D63 1 0.02227 0.03923 0.04490 -0.01955 -0.00231 D64 D65 D66 D67 1 -0.02617 0.19212 0.20936 0.18550 RFO step: Lambda0=3.551936766D-08 Lambda=-6.28368880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542035 RMS(Int)= 0.00001608 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 -0.00005 0.00000 -0.00002 -0.00002 2.63944 R2 2.63484 0.00009 0.00000 0.00037 0.00037 2.63521 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 4.98718 0.00006 0.00000 0.01311 0.01311 5.00029 R5 2.63522 -0.00005 0.00000 -0.00055 -0.00055 2.63467 R6 2.07770 0.00000 0.00000 -0.00002 -0.00002 2.07768 R7 4.99594 0.00003 0.00000 -0.00053 -0.00052 4.99542 R8 2.08286 0.00000 0.00000 0.00013 0.00013 2.08299 R9 2.81542 -0.00009 0.00000 -0.00055 -0.00055 2.81487 R10 2.08294 0.00001 0.00000 0.00002 0.00002 2.08296 R11 2.81512 0.00000 0.00000 0.00013 0.00013 2.81525 R12 2.12420 -0.00011 0.00000 -0.00043 -0.00043 2.12377 R13 2.12820 0.00000 0.00000 -0.00008 -0.00008 2.12813 R14 2.87633 -0.00005 0.00000 -0.00017 -0.00017 2.87616 R15 4.58098 -0.00010 0.00000 -0.01168 -0.01168 4.56930 R16 2.12811 0.00000 0.00000 0.00003 0.00003 2.12814 R17 2.12399 -0.00001 0.00000 0.00029 0.00029 2.12428 R18 4.56779 -0.00007 0.00000 -0.01000 -0.01000 4.55779 R19 2.66385 -0.00004 0.00000 0.00001 0.00001 2.66386 R20 2.66386 0.00001 0.00000 0.00009 0.00009 2.66394 R21 2.06453 0.00007 0.00000 0.00027 0.00027 2.06480 R22 2.66482 0.00002 0.00000 -0.00019 -0.00019 2.66463 R23 2.81229 0.00002 0.00000 -0.00008 -0.00008 2.81221 R24 2.06465 -0.00001 0.00000 -0.00002 -0.00002 2.06462 R25 2.81198 0.00002 0.00000 0.00034 0.00035 2.81233 R26 2.30641 -0.00001 0.00000 -0.00001 -0.00001 2.30640 R27 2.30644 -0.00004 0.00000 -0.00004 -0.00004 2.30640 A1 2.06165 -0.00001 0.00000 -0.00007 -0.00007 2.06158 A2 2.10128 0.00000 0.00000 -0.00003 -0.00003 2.10125 A3 2.10764 0.00001 0.00000 0.00016 0.00016 2.10780 A4 2.06157 -0.00003 0.00000 -0.00049 -0.00049 2.06108 A5 2.10123 0.00002 0.00000 0.00025 0.00026 2.10149 A6 2.10784 0.00001 0.00000 0.00012 0.00012 2.10796 A7 2.10300 -0.00003 0.00000 -0.00019 -0.00019 2.10281 A8 2.08823 0.00005 0.00000 0.00118 0.00118 2.08941 A9 2.02234 -0.00003 0.00000 -0.00043 -0.00043 2.02191 A10 2.10272 0.00000 0.00000 -0.00020 -0.00020 2.10252 A11 2.08978 -0.00002 0.00000 -0.00038 -0.00038 2.08941 A12 2.02181 0.00002 0.00000 0.00035 0.00035 2.02216 A13 1.92432 0.00000 0.00000 -0.00035 -0.00036 1.92396 A14 1.87252 0.00000 0.00000 0.00058 0.00058 1.87311 A15 1.98121 0.00000 0.00000 0.00001 0.00001 1.98122 A16 1.85511 -0.00001 0.00000 0.00002 0.00002 1.85513 A17 1.92085 -0.00001 0.00000 -0.00071 -0.00070 1.92014 A18 1.90485 0.00001 0.00000 0.00050 0.00050 1.90535 A19 1.85990 0.00002 0.00000 0.00437 0.00435 1.86426 A20 1.98144 -0.00001 0.00000 -0.00041 -0.00041 1.98103 A21 1.87326 0.00002 0.00000 0.00000 0.00001 1.87327 A22 1.92415 -0.00002 0.00000 -0.00011 -0.00012 1.92403 A23 1.90528 -0.00001 0.00000 -0.00031 -0.00031 1.90498 A24 1.92000 0.00002 0.00000 0.00059 0.00060 1.92060 A25 1.85474 0.00000 0.00000 0.00025 0.00025 1.85499 A26 1.86729 -0.00003 0.00000 -0.00157 -0.00159 1.86570 A27 1.88346 0.00000 0.00000 -0.00001 -0.00001 1.88345 A28 2.19853 -0.00001 0.00000 0.00056 0.00056 2.19908 A29 2.10100 0.00000 0.00000 0.00058 0.00058 2.10158 A30 1.86694 0.00001 0.00000 0.00063 0.00062 1.86756 A31 2.19910 -0.00001 0.00000 0.00016 0.00016 2.19926 A32 1.86756 -0.00003 0.00000 -0.00056 -0.00056 1.86700 A33 2.10147 0.00003 0.00000 -0.00054 -0.00054 2.10094 A34 1.54573 -0.00003 0.00000 -0.00954 -0.00954 1.53620 A35 1.61007 0.00004 0.00000 0.00153 0.00152 1.61159 A36 1.55476 -0.00003 0.00000 0.00548 0.00548 1.56024 A37 1.90346 0.00000 0.00000 -0.00028 -0.00029 1.90317 A38 2.02615 0.00000 0.00000 0.00011 0.00011 2.02626 A39 2.35357 0.00000 0.00000 0.00018 0.00018 2.35375 A40 1.53380 -0.00004 0.00000 0.00751 0.00750 1.54131 A41 1.60923 0.00008 0.00000 0.00353 0.00353 1.61275 A42 1.56461 -0.00005 0.00000 -0.00918 -0.00918 1.55543 A43 1.90320 0.00001 0.00000 0.00026 0.00025 1.90345 A44 2.02616 0.00001 0.00000 0.00043 0.00044 2.02660 A45 2.35382 -0.00003 0.00000 -0.00069 -0.00069 2.35314 D1 -0.00113 -0.00001 0.00000 0.00147 0.00147 0.00034 D2 2.97225 -0.00001 0.00000 0.00069 0.00070 2.97294 D3 -2.97404 0.00000 0.00000 0.00108 0.00108 -2.97296 D4 -0.00066 -0.00001 0.00000 0.00030 0.00030 -0.00036 D5 -2.94910 0.00001 0.00000 -0.00019 -0.00019 -2.94928 D6 0.59871 0.00000 0.00000 0.00038 0.00038 0.59908 D7 0.02317 0.00000 0.00000 0.00019 0.00019 0.02336 D8 -2.71221 0.00000 0.00000 0.00075 0.00075 -2.71146 D9 2.94958 0.00000 0.00000 -0.00157 -0.00157 2.94801 D10 -0.60021 -0.00002 0.00000 -0.00009 -0.00008 -0.60030 D11 -0.02313 0.00000 0.00000 -0.00080 -0.00080 -0.02393 D12 2.71026 -0.00002 0.00000 0.00068 0.00068 2.71094 D13 2.74266 0.00001 0.00000 -0.00464 -0.00464 2.73802 D14 -1.52746 0.00001 0.00000 -0.00447 -0.00447 -1.53194 D15 0.57840 0.00003 0.00000 -0.00344 -0.00344 0.57497 D16 -0.78890 0.00000 0.00000 -0.00319 -0.00319 -0.79209 D17 1.22416 -0.00001 0.00000 -0.00303 -0.00303 1.22114 D18 -2.95315 0.00001 0.00000 -0.00199 -0.00199 -2.95514 D19 -0.56886 -0.00001 0.00000 -0.00395 -0.00395 -0.57281 D20 1.53821 -0.00002 0.00000 -0.00459 -0.00458 1.53363 D21 -2.73203 -0.00001 0.00000 -0.00435 -0.00435 -2.73638 D22 2.96077 0.00000 0.00000 -0.00330 -0.00330 2.95747 D23 -1.21535 -0.00001 0.00000 -0.00393 -0.00393 -1.21928 D24 0.79759 -0.00001 0.00000 -0.00369 -0.00369 0.79390 D25 -0.74615 0.00003 0.00000 0.00629 0.00629 -0.73986 D26 -2.77015 0.00003 0.00000 0.00577 0.00578 -2.76438 D27 1.45257 0.00003 0.00000 0.00554 0.00554 1.45811 D28 -0.00642 0.00001 0.00000 0.00534 0.00533 -0.00109 D29 -2.09536 0.00001 0.00000 0.00581 0.00581 -2.08955 D30 2.15901 0.00000 0.00000 0.00535 0.00534 2.16435 D31 -2.17256 0.00002 0.00000 0.00634 0.00634 -2.16622 D32 2.02169 0.00001 0.00000 0.00681 0.00682 2.02851 D33 -0.00713 0.00000 0.00000 0.00635 0.00635 -0.00078 D34 2.08112 0.00003 0.00000 0.00643 0.00643 2.08755 D35 -0.00781 0.00002 0.00000 0.00690 0.00690 -0.00091 D36 -2.03664 0.00001 0.00000 0.00644 0.00644 -2.03020 D37 -1.82545 0.00000 0.00000 -0.00838 -0.00840 -1.83385 D38 0.07734 0.00000 0.00000 -0.00900 -0.00901 0.06833 D39 2.43092 0.00000 0.00000 -0.00858 -0.00857 2.42235 D40 0.73533 0.00000 0.00000 0.00635 0.00635 0.74167 D41 -1.46296 0.00001 0.00000 0.00653 0.00653 -1.45643 D42 2.75990 0.00001 0.00000 0.00643 0.00643 2.76634 D43 1.83929 -0.00001 0.00000 -0.00875 -0.00872 1.83056 D44 -0.06290 -0.00002 0.00000 -0.00912 -0.00913 -0.07203 D45 -2.41714 0.00001 0.00000 -0.00810 -0.00811 -2.42525 D46 1.61982 0.00002 0.00000 -0.00177 -0.00177 1.61804 D47 0.01612 -0.00001 0.00000 -0.00010 -0.00010 0.01602 D48 -3.12271 -0.00003 0.00000 -0.00035 -0.00035 -3.12306 D49 -1.61588 -0.00005 0.00000 -0.00446 -0.00445 -1.62034 D50 -0.01718 0.00002 0.00000 0.00186 0.00186 -0.01533 D51 3.12152 0.00002 0.00000 0.00211 0.00211 3.12363 D52 -0.00518 0.00002 0.00000 0.00859 0.00859 0.00341 D53 2.63384 0.00002 0.00000 0.00651 0.00651 2.64036 D54 -2.64073 0.00001 0.00000 0.00489 0.00489 -2.63584 D55 -0.00170 0.00001 0.00000 0.00282 0.00281 0.00111 D56 2.04705 0.00001 0.00000 0.00436 0.00436 2.05140 D57 -2.67830 -0.00001 0.00000 -0.00522 -0.00522 -2.68352 D58 0.45979 0.00000 0.00000 -0.00491 -0.00491 0.45489 D59 -1.56664 0.00002 0.00000 0.00780 0.00780 -1.55884 D60 -0.00880 0.00000 0.00000 -0.00178 -0.00178 -0.01058 D61 3.12929 0.00002 0.00000 -0.00146 -0.00146 3.12783 D62 1.55660 -0.00003 0.00000 0.00619 0.00619 1.56278 D63 0.01169 -0.00001 0.00000 -0.00298 -0.00298 0.00871 D64 -3.12625 -0.00001 0.00000 -0.00331 -0.00331 -3.12956 D65 -2.05382 -0.00004 0.00000 0.00449 0.00449 -2.04933 D66 2.68446 -0.00003 0.00000 -0.00468 -0.00468 2.67978 D67 -0.45348 -0.00003 0.00000 -0.00501 -0.00501 -0.45848 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.021736 0.001800 NO RMS Displacement 0.005420 0.001200 NO Predicted change in Energy=-3.129342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254580 0.683773 0.325629 2 6 0 1.264220 -0.712360 0.365382 3 6 0 0.076537 -1.385403 0.082118 4 6 0 0.057803 1.323925 0.005401 5 1 0 2.196099 1.248459 0.385084 6 1 0 2.213295 -1.259929 0.456154 7 1 0 0.076267 -2.476072 -0.077395 8 1 0 0.043142 2.403912 -0.214557 9 6 0 -1.225781 -0.788429 0.490028 10 1 0 -2.057131 -1.197572 -0.145976 11 1 0 -1.435996 -1.129556 1.542487 12 6 0 -1.236718 0.732901 0.446209 13 1 0 -1.453223 1.130582 1.477334 14 1 0 -2.073157 1.093329 -0.212662 15 8 0 -2.041982 -0.126231 -2.685636 16 6 0 0.117707 -0.793454 -2.006474 17 1 0 0.989893 -1.432671 -2.163213 18 6 0 0.105433 0.616019 -2.045411 19 1 0 0.965655 1.260699 -2.240538 20 8 0 -1.807562 2.095604 -2.690808 21 8 0 -1.767585 -2.340292 -2.571723 22 6 0 -1.236376 -1.252027 -2.419733 23 6 0 -1.256980 1.026700 -2.481266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.393444 1.394208 0.000000 4 C 1.394495 2.394052 2.710479 0.000000 5 H 1.099483 2.171082 3.394342 2.173054 0.000000 6 H 2.171209 1.099461 2.172874 3.394941 2.509453 7 H 3.396391 2.172087 1.102271 3.800944 4.310418 8 H 2.172156 3.396839 3.801058 1.102256 2.515922 9 C 2.889048 2.494279 1.489564 2.518827 3.983615 10 H 3.837878 3.395334 2.154031 3.294513 4.935085 11 H 3.465271 2.975029 2.117993 3.257858 4.492955 12 C 2.494698 2.889638 2.518812 1.489767 3.471854 13 H 2.976283 3.466609 3.258371 2.118294 3.811097 14 H 3.395781 3.838324 3.294267 2.154465 4.313689 15 O 4.537747 4.536875 3.705955 3.708603 5.411140 16 C 2.985529 2.635672 2.171247 2.921391 3.769439 17 H 3.277763 2.643462 2.424451 3.629119 3.890657 18 C 2.635709 2.986520 2.921113 2.170076 3.267748 19 H 2.646042 3.282213 3.631407 2.423311 2.899662 20 O 4.524254 5.163411 4.832842 3.368178 5.119382 21 O 5.164601 4.524222 3.369788 4.837365 6.110044 22 C 4.182008 3.781677 2.828566 3.767188 5.089333 23 C 3.782088 4.181409 3.763966 2.828518 4.493206 6 7 8 9 10 6 H 0.000000 7 H 2.516062 0.000000 8 H 4.310817 4.882023 0.000000 9 C 3.471412 2.205773 3.506800 0.000000 10 H 4.313119 2.488103 4.169717 1.123852 0.000000 11 H 3.809782 2.593080 4.214315 1.126157 1.800374 12 C 3.984226 3.506508 2.206113 1.522000 2.179561 13 H 4.494520 4.214793 2.592870 2.170048 2.901749 14 H 4.935464 4.168806 2.489248 2.180099 2.291928 15 O 5.409575 4.100201 4.105557 3.345076 2.756424 16 C 3.267051 2.560130 3.666016 2.835049 2.890447 17 H 2.896141 2.504802 4.406015 3.516240 3.661813 18 C 3.770954 3.665373 2.559779 3.189522 3.402007 19 H 3.896449 4.408362 2.502512 4.056761 4.423520 20 O 6.109850 5.592760 3.106764 4.332879 4.169349 21 O 5.116896 3.104818 5.598432 3.475075 2.697016 22 C 4.491215 2.950909 4.457113 2.946479 2.417969 23 C 5.089196 4.452589 2.953811 3.481989 3.322831 11 12 13 14 15 11 H 0.000000 12 C 2.170318 0.000000 13 H 2.261143 1.126163 0.000000 14 H 2.903057 1.124121 1.800498 0.000000 15 O 4.387585 3.345895 4.388227 2.757517 0.000000 16 C 3.888712 3.190592 4.278627 3.402587 2.360234 17 H 4.439485 4.056671 5.078648 4.423528 3.342451 18 C 4.277388 2.832525 3.886376 2.886702 2.360554 19 H 5.078634 3.513919 4.437395 3.657140 3.341791 20 O 5.334840 3.467521 4.293045 2.686319 2.234174 21 O 4.301460 4.339844 5.342346 4.177116 2.233906 22 C 3.969135 3.486195 4.572852 3.327470 1.409653 23 C 4.568596 2.942250 3.964822 2.411876 1.409697 16 17 18 19 20 16 C 0.000000 17 H 1.092646 0.000000 18 C 1.410064 2.234564 0.000000 19 H 2.234579 2.694589 1.092552 0.000000 20 O 3.538592 4.533524 2.503050 2.930963 0.000000 21 O 2.503306 2.931610 3.539064 4.532926 4.437675 22 C 1.488157 2.248267 2.330271 3.345869 3.406812 23 C 2.329839 3.346356 1.488219 2.247846 1.220494 21 22 23 21 O 0.000000 22 C 1.220494 0.000000 23 C 3.406690 2.279650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.308312 0.692719 -0.665080 2 6 0 2.305741 -0.704005 -0.661031 3 6 0 1.367991 -1.356461 0.138181 4 6 0 1.373312 1.354002 0.130593 5 1 0 2.918049 1.245740 -1.393950 6 1 0 2.913071 -1.263698 -1.386778 7 1 0 1.206154 -2.442121 0.037413 8 1 0 1.216926 2.439872 0.023828 9 6 0 0.964094 -0.757840 1.440994 10 1 0 -0.047259 -1.140221 1.747578 11 1 0 1.690290 -1.126408 2.218828 12 6 0 0.966236 0.764152 1.436645 13 1 0 1.692861 1.134726 2.213133 14 1 0 -0.044348 1.151693 1.740260 15 8 0 -2.077214 0.002308 0.273880 16 6 0 -0.293205 -0.706133 -1.099484 17 1 0 0.065242 -1.349638 -1.906510 18 6 0 -0.291107 0.703929 -1.100807 19 1 0 0.066419 1.344948 -1.910090 20 8 0 -1.881235 2.220861 0.097387 21 8 0 -1.889877 -2.216806 0.098451 22 6 0 -1.426973 -1.138820 -0.238111 23 6 0 -1.422866 1.140826 -0.238810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201409 0.8809434 0.6754687 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7436932230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.181253 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.941453 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.972008 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.256253 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198707 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.318496 Diff=-0.120D+00 RMSDP= 0.340D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.459385 Diff=-0.141D+00 RMSDP= 0.297D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373214 Diff= 0.862D-01 RMSDP= 0.188D-03. It= 9 PL= 0.857D-03 DiagD=F ESCF= -1.373867 Diff=-0.653D-03 RMSDP= 0.240D-03. It= 10 PL= 0.191D-03 DiagD=F ESCF= -1.374553 Diff=-0.686D-03 RMSDP= 0.354D-04. It= 11 PL= 0.910D-04 DiagD=F ESCF= -1.374192 Diff= 0.361D-03 RMSDP= 0.219D-04. It= 12 PL= 0.677D-04 DiagD=F ESCF= -1.374200 Diff=-0.797D-05 RMSDP= 0.358D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.374214 Diff=-0.139D-04 RMSDP= 0.629D-05. It= 14 PL= 0.108D-04 DiagD=F ESCF= -1.374207 Diff= 0.667D-05 RMSDP= 0.418D-05. It= 15 PL= 0.741D-05 DiagD=F ESCF= -1.374208 Diff=-0.269D-06 RMSDP= 0.825D-05. It= 16 PL= 0.143D-05 DiagD=F ESCF= -1.374208 Diff=-0.677D-06 RMSDP= 0.120D-05. It= 17 PL= 0.212D-05 DiagD=F ESCF= -1.374208 Diff= 0.364D-06 RMSDP= 0.751D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374208 Diff=-0.878D-08 RMSDP= 0.144D-05. It= 19 PL= 0.331D-06 DiagD=F ESCF= -1.374208 Diff=-0.210D-07 RMSDP= 0.236D-06. 4-point extrapolation. It= 20 PL= 0.416D-06 DiagD=F ESCF= -1.374208 Diff= 0.106D-07 RMSDP= 0.151D-06. It= 21 PL= 0.347D-06 DiagD=F ESCF= -1.374208 Diff= 0.699D-09 RMSDP= 0.686D-06. It= 22 PL= 0.264D-06 DiagD=F ESCF= -1.374208 Diff=-0.511D-08 RMSDP= 0.583D-07. Energy= -0.050502206415 NIter= 23. Dipole moment= 2.073177 -0.002638 -0.700223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116319 0.000176175 0.000009845 2 6 0.000033095 0.000036994 -0.000064821 3 6 0.000024661 -0.000300151 -0.000008957 4 6 0.000127865 -0.000021550 0.000050185 5 1 -0.000014163 0.000006117 -0.000004314 6 1 0.000006914 0.000004258 0.000004476 7 1 0.000010150 -0.000004454 0.000020417 8 1 -0.000016294 -0.000009897 0.000009397 9 6 -0.000054275 0.000052888 -0.000015168 10 1 -0.000093043 -0.000043875 -0.000067438 11 1 0.000005524 0.000007291 0.000005465 12 6 0.000026345 0.000073043 0.000060568 13 1 0.000009617 0.000016969 -0.000010906 14 1 0.000019884 -0.000031385 0.000087388 15 8 0.000007533 0.000101163 0.000031760 16 6 0.000049822 -0.000024976 0.000016123 17 1 -0.000064183 0.000051689 0.000005245 18 6 -0.000064148 -0.000098150 -0.000092660 19 1 0.000037123 -0.000022433 0.000045514 20 8 -0.000072767 -0.000026433 -0.000017616 21 8 0.000000019 0.000013227 0.000022891 22 6 0.000077317 0.000068881 0.000039870 23 6 0.000059320 -0.000025390 -0.000127263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300151 RMS 0.000064903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155441 RMS 0.000039308 Search for a saddle point. Step number 33 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.08326 0.00300 0.00522 0.00997 0.01160 Eigenvalues --- 0.01452 0.01898 0.02117 0.02184 0.02551 Eigenvalues --- 0.02952 0.03039 0.03359 0.03819 0.04120 Eigenvalues --- 0.04369 0.04437 0.04635 0.05845 0.06313 Eigenvalues --- 0.06438 0.07497 0.08230 0.09375 0.10204 Eigenvalues --- 0.10403 0.10553 0.11321 0.11487 0.12481 Eigenvalues --- 0.13504 0.14235 0.14943 0.17159 0.18156 Eigenvalues --- 0.20288 0.22597 0.23073 0.25401 0.25985 Eigenvalues --- 0.28129 0.30591 0.32718 0.34164 0.35201 Eigenvalues --- 0.35849 0.36028 0.36713 0.36829 0.37589 Eigenvalues --- 0.39458 0.41179 0.42438 0.44144 0.44739 Eigenvalues --- 0.49644 0.52058 0.56214 0.69772 0.72634 Eigenvalues --- 0.84786 1.20813 1.229281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15131 0.12658 -0.00001 -0.14587 0.13281 R6 R7 R8 R9 R10 1 -0.00148 -0.22317 0.00879 0.02396 0.00346 R11 R12 R13 R14 R15 1 0.01904 0.00882 -0.00788 -0.00678 -0.06020 R16 R17 R18 R19 R20 1 -0.00693 0.01098 -0.08591 -0.01139 -0.00020 R21 R22 R23 R24 R25 1 0.00758 0.16487 0.00931 0.00133 -0.00856 R26 R27 A1 A2 A3 1 0.00378 0.00417 -0.04091 0.04951 -0.01658 A4 A5 A6 A7 A8 1 -0.05250 0.05647 -0.01316 -0.03981 -0.01895 A9 A10 A11 A12 A13 1 -0.02363 -0.04176 -0.01268 -0.01939 -0.05219 A14 A15 A16 A17 A18 1 0.05397 -0.04845 0.00298 0.01077 0.03843 A19 A20 A21 A22 A23 1 -0.03994 -0.05096 0.04291 -0.03308 0.04004 A24 A25 A26 A27 A28 1 -0.00044 0.00743 -0.04044 0.00615 -0.08386 A29 A30 A31 A32 A33 1 0.01003 -0.03394 -0.07825 -0.02735 -0.00065 A34 A35 A36 A37 A38 1 0.01942 -0.07253 0.06449 0.02690 -0.00704 A39 A40 A41 A42 A43 1 -0.01989 0.03747 -0.05434 0.04703 0.02781 A44 A45 D1 D2 D3 1 -0.00622 -0.02167 0.00089 -0.06140 0.05576 D4 D5 D6 D7 D8 1 -0.00653 -0.00049 0.21131 -0.04894 0.16286 D9 D10 D11 D12 D13 1 0.01375 -0.22322 0.06926 -0.16771 0.16459 D14 D15 D16 D17 D18 1 0.17098 0.22643 -0.06550 -0.05911 -0.00366 D19 D20 D21 D22 D23 1 -0.18876 -0.14050 -0.12504 0.01879 0.06705 D24 D25 D26 D27 D28 1 0.08251 0.11302 0.07408 0.02111 -0.02273 D29 D30 D31 D32 D33 1 -0.07212 -0.10399 0.07311 0.02372 -0.00815 D34 D35 D36 D37 D38 1 0.04119 -0.00820 -0.04007 0.00540 0.03457 D39 D40 D41 D42 D43 1 0.01582 -0.09201 -0.00246 -0.05399 -0.00103 D44 D45 D46 D47 D48 1 -0.03107 -0.01035 -0.04290 0.02780 0.03885 D49 D50 D51 D52 D53 1 0.02705 -0.01802 -0.04406 0.01459 -0.19547 D54 D55 D56 D57 D58 1 0.22564 0.01557 0.20469 0.20116 0.18721 D59 D60 D61 D62 D63 1 -0.02363 -0.02716 -0.04111 0.02270 0.00077 D64 D65 D66 D67 1 0.03367 -0.19947 -0.22140 -0.18850 RFO step: Lambda0=1.322970972D-07 Lambda=-1.53839557D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138707 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.00013 0.00000 0.00000 0.00000 2.63945 R2 2.63521 -0.00016 0.00000 -0.00024 -0.00024 2.63497 R3 2.07772 -0.00001 0.00000 -0.00002 -0.00002 2.07770 R4 5.00029 0.00000 0.00000 -0.00331 -0.00331 4.99698 R5 2.63467 0.00012 0.00000 0.00054 0.00054 2.63521 R6 2.07768 0.00000 0.00000 0.00002 0.00002 2.07770 R7 4.99542 0.00001 0.00000 0.00108 0.00108 4.99650 R8 2.08299 0.00000 0.00000 -0.00009 -0.00009 2.08291 R9 2.81487 0.00014 0.00000 0.00054 0.00054 2.81540 R10 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R11 2.81525 -0.00003 0.00000 -0.00013 -0.00013 2.81512 R12 2.12377 0.00008 0.00000 0.00044 0.00044 2.12421 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R14 2.87616 0.00008 0.00000 0.00018 0.00018 2.87634 R15 4.56930 -0.00002 0.00000 0.00244 0.00244 4.57174 R16 2.12814 -0.00001 0.00000 -0.00003 -0.00003 2.12811 R17 2.12428 -0.00003 0.00000 -0.00031 -0.00031 2.12397 R18 4.55779 0.00010 0.00000 0.00260 0.00260 4.56039 R19 2.66386 0.00001 0.00000 0.00001 0.00001 2.66387 R20 2.66394 -0.00010 0.00000 -0.00010 -0.00010 2.66384 R21 2.06480 -0.00008 0.00000 -0.00022 -0.00022 2.06458 R22 2.66463 -0.00007 0.00000 0.00019 0.00019 2.66483 R23 2.81221 -0.00006 0.00000 -0.00003 -0.00003 2.81218 R24 2.06462 0.00001 0.00000 0.00011 0.00011 2.06473 R25 2.81233 0.00002 0.00000 -0.00023 -0.00023 2.81210 R26 2.30640 0.00001 0.00000 -0.00001 -0.00001 2.30639 R27 2.30640 -0.00001 0.00000 0.00003 0.00003 2.30643 A1 2.06158 0.00002 0.00000 -0.00013 -0.00013 2.06146 A2 2.10125 0.00000 0.00000 0.00011 0.00011 2.10136 A3 2.10780 -0.00002 0.00000 -0.00005 -0.00005 2.10775 A4 2.06108 0.00005 0.00000 0.00033 0.00032 2.06140 A5 2.10149 -0.00003 0.00000 -0.00014 -0.00014 2.10135 A6 2.10796 -0.00002 0.00000 -0.00014 -0.00014 2.10782 A7 2.10281 0.00006 0.00000 0.00010 0.00010 2.10292 A8 2.08941 -0.00012 0.00000 -0.00089 -0.00089 2.08852 A9 2.02191 0.00007 0.00000 0.00027 0.00027 2.02218 A10 2.10252 0.00002 0.00000 0.00025 0.00025 2.10278 A11 2.08941 -0.00001 0.00000 -0.00006 -0.00006 2.08935 A12 2.02216 -0.00002 0.00000 -0.00015 -0.00015 2.02201 A13 1.92396 0.00000 0.00000 0.00028 0.00028 1.92424 A14 1.87311 0.00001 0.00000 -0.00033 -0.00033 1.87278 A15 1.98122 0.00000 0.00000 -0.00001 -0.00002 1.98120 A16 1.85513 0.00001 0.00000 0.00008 0.00008 1.85521 A17 1.92014 0.00001 0.00000 0.00032 0.00032 1.92046 A18 1.90535 -0.00002 0.00000 -0.00035 -0.00035 1.90500 A19 1.86426 -0.00004 0.00000 -0.00191 -0.00191 1.86234 A20 1.98103 0.00006 0.00000 0.00012 0.00012 1.98114 A21 1.87327 -0.00004 0.00000 -0.00002 -0.00002 1.87324 A22 1.92403 0.00000 0.00000 -0.00015 -0.00015 1.92388 A23 1.90498 0.00001 0.00000 0.00017 0.00017 1.90514 A24 1.92060 -0.00005 0.00000 -0.00013 -0.00013 1.92047 A25 1.85499 0.00002 0.00000 0.00002 0.00002 1.85501 A26 1.86570 0.00002 0.00000 0.00033 0.00033 1.86603 A27 1.88345 0.00000 0.00000 0.00003 0.00003 1.88347 A28 2.19908 0.00000 0.00000 -0.00040 -0.00040 2.19868 A29 2.10158 0.00002 0.00000 -0.00012 -0.00012 2.10146 A30 1.86756 -0.00003 0.00000 -0.00036 -0.00036 1.86721 A31 2.19926 -0.00005 0.00000 -0.00048 -0.00048 2.19878 A32 1.86700 0.00003 0.00000 0.00031 0.00031 1.86731 A33 2.10094 0.00003 0.00000 0.00076 0.00076 2.10170 A34 1.53620 0.00001 0.00000 0.00152 0.00152 1.53771 A35 1.61159 0.00004 0.00000 0.00022 0.00022 1.61181 A36 1.56024 -0.00005 0.00000 -0.00136 -0.00136 1.55889 A37 1.90317 0.00002 0.00000 0.00014 0.00014 1.90332 A38 2.02626 -0.00001 0.00000 0.00001 0.00001 2.02627 A39 2.35375 -0.00001 0.00000 -0.00016 -0.00016 2.35359 A40 1.54131 0.00000 0.00000 -0.00275 -0.00275 1.53856 A41 1.61275 -0.00003 0.00000 -0.00066 -0.00066 1.61209 A42 1.55543 0.00002 0.00000 0.00211 0.00211 1.55754 A43 1.90345 -0.00002 0.00000 -0.00015 -0.00015 1.90330 A44 2.02660 -0.00006 0.00000 -0.00056 -0.00056 2.02604 A45 2.35314 0.00008 0.00000 0.00071 0.00071 2.35384 D1 0.00034 0.00000 0.00000 -0.00044 -0.00044 -0.00009 D2 2.97294 0.00002 0.00000 -0.00014 -0.00014 2.97281 D3 -2.97296 0.00000 0.00000 -0.00004 -0.00004 -2.97301 D4 -0.00036 0.00002 0.00000 0.00025 0.00025 -0.00011 D5 -2.94928 0.00000 0.00000 0.00074 0.00074 -2.94854 D6 0.59908 0.00001 0.00000 0.00067 0.00067 0.59975 D7 0.02336 0.00000 0.00000 0.00037 0.00037 0.02373 D8 -2.71146 0.00001 0.00000 0.00029 0.00029 -2.71116 D9 2.94801 0.00002 0.00000 0.00093 0.00093 2.94895 D10 -0.60030 0.00004 0.00000 -0.00045 -0.00045 -0.60075 D11 -0.02393 0.00000 0.00000 0.00063 0.00063 -0.02330 D12 2.71094 0.00003 0.00000 -0.00075 -0.00075 2.71019 D13 2.73802 -0.00004 0.00000 0.00194 0.00194 2.73996 D14 -1.53194 -0.00003 0.00000 0.00199 0.00199 -1.52994 D15 0.57497 -0.00006 0.00000 0.00132 0.00132 0.57629 D16 -0.79209 -0.00002 0.00000 0.00060 0.00060 -0.79149 D17 1.22114 0.00000 0.00000 0.00065 0.00065 1.22179 D18 -2.95514 -0.00003 0.00000 -0.00002 -0.00002 -2.95517 D19 -0.57281 -0.00002 0.00000 0.00030 0.00030 -0.57251 D20 1.53363 0.00001 0.00000 0.00057 0.00057 1.53419 D21 -2.73638 0.00000 0.00000 0.00050 0.00050 -2.73588 D22 2.95747 -0.00001 0.00000 0.00014 0.00014 2.95761 D23 -1.21928 0.00001 0.00000 0.00041 0.00041 -1.21887 D24 0.79390 0.00001 0.00000 0.00034 0.00034 0.79424 D25 -0.73986 -0.00001 0.00000 -0.00131 -0.00131 -0.74116 D26 -2.76438 -0.00002 0.00000 -0.00110 -0.00110 -2.76548 D27 1.45811 0.00000 0.00000 -0.00090 -0.00090 1.45722 D28 -0.00109 -0.00001 0.00000 -0.00139 -0.00139 -0.00248 D29 -2.08955 0.00000 0.00000 -0.00156 -0.00156 -2.09111 D30 2.16435 0.00000 0.00000 -0.00161 -0.00161 2.16274 D31 -2.16622 -0.00001 0.00000 -0.00199 -0.00199 -2.16821 D32 2.02851 -0.00001 0.00000 -0.00216 -0.00216 2.02635 D33 -0.00078 -0.00001 0.00000 -0.00221 -0.00221 -0.00299 D34 2.08755 -0.00001 0.00000 -0.00207 -0.00207 2.08549 D35 -0.00091 -0.00001 0.00000 -0.00223 -0.00223 -0.00314 D36 -2.03020 -0.00001 0.00000 -0.00228 -0.00228 -2.03248 D37 -1.83385 -0.00002 0.00000 0.00198 0.00198 -1.83186 D38 0.06833 0.00000 0.00000 0.00217 0.00217 0.07050 D39 2.42235 -0.00001 0.00000 0.00196 0.00196 2.42431 D40 0.74167 0.00005 0.00000 -0.00137 -0.00137 0.74030 D41 -1.45643 0.00001 0.00000 -0.00132 -0.00132 -1.45776 D42 2.76634 0.00001 0.00000 -0.00147 -0.00147 2.76487 D43 1.83056 0.00002 0.00000 0.00183 0.00183 1.83240 D44 -0.07203 0.00004 0.00000 0.00206 0.00206 -0.06997 D45 -2.42525 -0.00004 0.00000 0.00127 0.00127 -2.42398 D46 1.61804 0.00005 0.00000 0.00197 0.00196 1.62001 D47 0.01602 0.00001 0.00000 0.00121 0.00121 0.01723 D48 -3.12306 0.00000 0.00000 0.00120 0.00120 -3.12186 D49 -1.62034 0.00002 0.00000 0.00004 0.00004 -1.62029 D50 -0.01533 -0.00001 0.00000 -0.00160 -0.00160 -0.01693 D51 3.12363 0.00000 0.00000 -0.00098 -0.00098 3.12265 D52 0.00341 -0.00003 0.00000 -0.00390 -0.00390 -0.00049 D53 2.64036 0.00001 0.00000 -0.00243 -0.00243 2.63792 D54 -2.63584 -0.00003 0.00000 -0.00209 -0.00209 -2.63793 D55 0.00111 0.00001 0.00000 -0.00063 -0.00063 0.00048 D56 2.05140 -0.00003 0.00000 -0.00025 -0.00025 2.05116 D57 -2.68352 0.00000 0.00000 0.00144 0.00144 -2.68208 D58 0.45489 0.00001 0.00000 0.00146 0.00146 0.45635 D59 -1.55884 -0.00004 0.00000 -0.00202 -0.00202 -1.56086 D60 -0.01058 -0.00001 0.00000 -0.00033 -0.00033 -0.01092 D61 3.12783 0.00000 0.00000 -0.00032 -0.00032 3.12751 D62 1.56278 -0.00002 0.00000 -0.00175 -0.00175 1.56104 D63 0.00871 0.00000 0.00000 0.00140 0.00140 0.01010 D64 -3.12956 -0.00001 0.00000 0.00061 0.00061 -3.12895 D65 -2.04933 -0.00001 0.00000 -0.00080 -0.00080 -2.05013 D66 2.67978 0.00001 0.00000 0.00234 0.00234 2.68212 D67 -0.45848 0.00000 0.00000 0.00156 0.00156 -0.45692 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005503 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-7.031882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253975 0.684309 0.325824 2 6 0 1.264309 -0.711841 0.364847 3 6 0 0.076923 -1.385859 0.081263 4 6 0 0.057035 1.323806 0.005453 5 1 0 2.195139 1.249536 0.385586 6 1 0 2.213720 -1.258854 0.455596 7 1 0 0.077285 -2.476536 -0.077877 8 1 0 0.041617 2.403730 -0.214700 9 6 0 -1.225441 -0.789244 0.490586 10 1 0 -2.057824 -1.199426 -0.143809 11 1 0 -1.433563 -1.129684 1.543691 12 6 0 -1.237143 0.732159 0.446193 13 1 0 -1.454206 1.130283 1.477011 14 1 0 -2.073414 1.091725 -0.213081 15 8 0 -2.041952 -0.124513 -2.685199 16 6 0 0.117185 -0.793807 -2.005916 17 1 0 0.988714 -1.433431 -2.163843 18 6 0 0.106043 0.615757 -2.045608 19 1 0 0.967517 1.259311 -2.239246 20 8 0 -1.805345 2.096643 -2.693721 21 8 0 -1.769569 -2.338830 -2.570906 22 6 0 -1.237367 -1.251004 -2.419112 23 6 0 -1.255498 1.027679 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.393921 1.394491 0.000000 4 C 1.394367 2.393854 2.710799 0.000000 5 H 1.099473 2.171146 3.394813 2.172902 0.000000 6 H 2.171137 1.099472 2.173052 3.394710 2.509435 7 H 3.396840 2.172367 1.102226 3.801310 4.310884 8 H 2.172185 3.396710 3.801293 1.102243 2.515982 9 C 2.888946 2.494125 1.489848 2.518945 3.983468 10 H 3.838883 3.396033 2.154660 3.295696 4.936129 11 H 3.463616 2.973681 2.117992 3.256943 4.491032 12 C 2.494484 2.889467 2.519116 1.489697 3.471587 13 H 2.976301 3.467082 3.259362 2.118203 3.810925 14 H 3.395279 3.837609 3.293784 2.154166 4.313218 15 O 4.536914 4.536419 3.705934 3.707153 5.410238 16 C 2.985655 2.634982 2.169900 2.921217 3.769937 17 H 3.279273 2.644035 2.423660 3.629908 3.892732 18 C 2.635553 2.985698 2.920770 2.170388 3.267523 19 H 2.644290 3.279455 3.629717 2.423182 2.897740 20 O 4.524574 5.163835 4.834386 3.369165 5.118944 21 O 5.164517 4.524396 3.369227 4.836219 6.110329 22 C 4.181734 3.781469 2.827972 3.766118 5.089316 23 C 3.781876 4.181303 3.764823 2.828574 4.492504 6 7 8 9 10 6 H 0.000000 7 H 2.516287 0.000000 8 H 4.310668 4.882315 0.000000 9 C 3.471251 2.206173 3.506843 0.000000 10 H 4.313804 2.488784 4.170781 1.124085 0.000000 11 H 3.808321 2.593483 4.213444 1.126164 1.800617 12 C 3.984053 3.506864 2.205937 1.522095 2.180055 13 H 4.494991 4.215719 2.592497 2.170242 2.901544 14 H 4.934761 4.168485 2.488918 2.179965 2.292251 15 O 5.409443 4.101379 4.103247 3.345769 2.759412 16 C 3.266615 2.559395 3.665844 2.834640 2.891822 17 H 2.896995 2.504002 4.406809 3.516170 3.662880 18 C 3.769946 3.665388 2.559927 3.190479 3.405003 19 H 3.893116 4.406879 2.503154 4.056800 4.425939 20 O 6.109864 5.594720 3.106624 4.336408 4.174909 21 O 5.117876 3.105644 5.596783 3.474194 2.696689 22 C 4.491549 2.951545 4.455594 2.946134 2.419259 23 C 5.088879 4.454044 2.952860 3.484527 3.327710 11 12 13 14 15 11 H 0.000000 12 C 2.170148 0.000000 13 H 2.261045 1.126145 0.000000 14 H 2.903500 1.123956 1.800365 0.000000 15 O 4.389079 3.344730 4.386792 2.755284 0.000000 16 C 3.888103 3.189924 4.278104 3.401207 2.360350 17 H 4.439088 4.056663 5.079006 4.422501 3.342158 18 C 4.277852 2.833156 3.886895 2.886994 2.360288 19 H 5.077706 3.514257 4.437562 3.657963 3.342267 20 O 5.338826 3.470408 4.295596 2.689850 2.233738 21 O 4.301726 4.337896 5.340396 4.173771 2.233933 22 C 3.969511 3.484668 4.571359 3.324745 1.409661 23 C 4.571314 2.943719 3.965918 2.413253 1.409646 16 17 18 19 20 16 C 0.000000 17 H 1.092531 0.000000 18 C 1.410167 2.234336 0.000000 19 H 2.234458 2.693880 1.092610 0.000000 20 O 3.538911 4.533095 2.503293 2.931968 0.000000 21 O 2.503228 2.931480 3.538847 4.533018 4.437317 22 C 1.488143 2.248083 2.330033 3.345975 3.406574 23 C 2.330085 3.345916 1.488097 2.248260 1.220487 21 22 23 21 O 0.000000 22 C 1.220510 0.000000 23 C 3.406677 2.279639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.307315 0.696583 -0.663857 2 6 0 2.306203 -0.700151 -0.662759 3 6 0 1.369269 -1.355806 0.135286 4 6 0 1.371464 1.354991 0.132973 5 1 0 2.916312 1.251883 -1.391598 6 1 0 2.914240 -1.257551 -1.389695 7 1 0 1.209365 -2.441538 0.032724 8 1 0 1.213175 2.440774 0.028272 9 6 0 0.966040 -0.759893 1.439870 10 1 0 -0.044113 -1.144974 1.747881 11 1 0 1.694584 -1.128043 2.215715 12 6 0 0.965474 0.762202 1.437952 13 1 0 1.691255 1.132999 2.215097 14 1 0 -0.045762 1.147268 1.741934 15 8 0 -2.076605 0.000836 0.274636 16 6 0 -0.292314 -0.705634 -1.099576 17 1 0 0.065373 -1.347947 -1.907732 18 6 0 -0.291841 0.704533 -1.100277 19 1 0 0.066672 1.345933 -1.908900 20 8 0 -1.884769 2.219261 0.097494 21 8 0 -1.887542 -2.218055 0.097912 22 6 0 -1.425579 -1.139494 -0.238155 23 6 0 -1.424328 1.140145 -0.238797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201473 0.8809054 0.6754655 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7407896395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518645 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390510 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276903 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.411762 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373751 Diff= 0.380D-01 RMSDP= 0.118D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.374106 Diff=-0.355D-03 RMSDP= 0.113D-03. It= 7 PL= 0.536D-04 DiagD=F ESCF= -1.374312 Diff=-0.206D-03 RMSDP= 0.144D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374221 Diff= 0.912D-04 RMSDP= 0.102D-04. It= 9 PL= 0.155D-04 DiagD=F ESCF= -1.374222 Diff=-0.168D-05 RMSDP= 0.149D-04. It= 10 PL= 0.770D-05 DiagD=F ESCF= -1.374225 Diff=-0.253D-05 RMSDP= 0.397D-05. It= 11 PL= 0.699D-05 DiagD=F ESCF= -1.374224 Diff= 0.738D-06 RMSDP= 0.301D-05. 3-point extrapolation. It= 12 PL= 0.511D-05 DiagD=F ESCF= -1.374224 Diff=-0.141D-06 RMSDP= 0.857D-05. It= 13 PL= 0.212D-04 DiagD=F ESCF= -1.374224 Diff=-0.505D-07 RMSDP= 0.340D-05. It= 14 PL= 0.530D-05 DiagD=F ESCF= -1.374224 Diff= 0.104D-06 RMSDP= 0.258D-05. It= 15 PL= 0.422D-05 DiagD=F ESCF= -1.374224 Diff=-0.104D-06 RMSDP= 0.857D-05. It= 16 PL= 0.670D-06 DiagD=F ESCF= -1.374225 Diff=-0.644D-06 RMSDP= 0.123D-06. It= 17 PL= 0.388D-06 DiagD=F ESCF= -1.374225 Diff= 0.503D-06 RMSDP= 0.898D-07. Energy= -0.050502809754 NIter= 18. Dipole moment= 2.074833 -0.001107 -0.700006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050534 -0.000095374 0.000010246 2 6 0.000018398 0.000041120 -0.000030116 3 6 -0.000035920 0.000042348 -0.000015298 4 6 -0.000046718 0.000055978 -0.000094619 5 1 0.000001603 -0.000003676 0.000009376 6 1 -0.000003166 0.000000869 0.000003398 7 1 0.000001493 -0.000002414 0.000010420 8 1 0.000003723 0.000008713 0.000015061 9 6 0.000002835 -0.000034047 -0.000052154 10 1 0.000062224 0.000038163 -0.000003349 11 1 -0.000015919 -0.000012083 -0.000010039 12 6 0.000014048 -0.000050147 0.000040614 13 1 0.000006208 -0.000002801 0.000005654 14 1 -0.000064774 -0.000001333 0.000013517 15 8 0.000014143 -0.000057007 -0.000033320 16 6 -0.000047235 -0.000018211 0.000061512 17 1 0.000019761 -0.000014657 -0.000006491 18 6 0.000059546 0.000089225 0.000076226 19 1 -0.000035214 -0.000027439 -0.000028258 20 8 -0.000004144 0.000057479 -0.000008384 21 8 -0.000004573 0.000033119 0.000031583 22 6 -0.000021589 -0.000002931 0.000018426 23 6 0.000024735 -0.000044894 -0.000014005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095374 RMS 0.000036553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078049 RMS 0.000019508 Search for a saddle point. Step number 34 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.08418 0.00193 0.00734 0.01092 0.01133 Eigenvalues --- 0.01453 0.01884 0.02113 0.02182 0.02551 Eigenvalues --- 0.02955 0.03037 0.03354 0.03792 0.04129 Eigenvalues --- 0.04326 0.04444 0.04617 0.05840 0.06330 Eigenvalues --- 0.06438 0.07490 0.08248 0.09346 0.10199 Eigenvalues --- 0.10400 0.10549 0.11320 0.11487 0.12494 Eigenvalues --- 0.13461 0.14234 0.14950 0.17133 0.18186 Eigenvalues --- 0.20301 0.22522 0.23063 0.25410 0.25994 Eigenvalues --- 0.28194 0.30612 0.32719 0.34159 0.35211 Eigenvalues --- 0.35846 0.36054 0.36716 0.36819 0.37588 Eigenvalues --- 0.39481 0.41176 0.42481 0.44132 0.44731 Eigenvalues --- 0.49648 0.51935 0.56176 0.69740 0.72626 Eigenvalues --- 0.84789 1.20846 1.229021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15156 0.12519 -0.00014 -0.13840 0.13631 R6 R7 R8 R9 R10 1 -0.00134 -0.20120 0.00829 0.02677 0.00311 R11 R12 R13 R14 R15 1 0.01884 0.01001 -0.00766 -0.00582 -0.06801 R16 R17 R18 R19 R20 1 -0.00703 0.00907 -0.08947 -0.01129 -0.00104 R21 R22 R23 R24 R25 1 0.00694 0.16526 0.00905 0.00148 -0.01010 R26 R27 A1 A2 A3 1 0.00390 0.00412 -0.04156 0.04968 -0.01642 A4 A5 A6 A7 A8 1 -0.05009 0.05533 -0.01400 -0.03924 -0.02613 A9 A10 A11 A12 A13 1 -0.02112 -0.03868 -0.01519 -0.01893 -0.04621 A14 A15 A16 A17 A18 1 0.05108 -0.04849 0.00270 0.01003 0.03626 A19 A20 A21 A22 A23 1 -0.05374 -0.04985 0.04204 -0.03496 0.03952 A24 A25 A26 A27 A28 1 -0.00015 0.00935 -0.03815 0.00633 -0.08503 A29 A30 A31 A32 A33 1 0.00871 -0.03563 -0.08065 -0.02573 0.00477 A34 A35 A36 A37 A38 1 0.00962 -0.06107 0.05997 0.02722 -0.00665 A39 A40 A41 A42 A43 1 -0.02060 0.01003 -0.05093 0.06201 0.02687 A44 A45 D1 D2 D3 1 -0.01023 -0.01669 -0.00068 -0.06032 0.05623 D4 D5 D6 D7 D8 1 -0.00341 0.00816 0.21708 -0.04232 0.16660 D9 D10 D11 D12 D13 1 0.01826 -0.22862 0.07116 -0.17572 0.17719 D14 D15 D16 D17 D18 1 0.18479 0.23549 -0.06270 -0.05511 -0.00440 D19 D20 D21 D22 D23 1 -0.18993 -0.14223 -0.12597 0.01419 0.06188 D24 D25 D26 D27 D28 1 0.07815 0.11179 0.07338 0.02352 -0.02968 D29 D30 D31 D32 D33 1 -0.07833 -0.11237 0.05896 0.01031 -0.02373 D34 D35 D36 D37 D38 1 0.02904 -0.01961 -0.05365 0.00880 0.03763 D39 D40 D41 D42 D43 1 0.01830 -0.09407 -0.00483 -0.05698 0.00219 D44 D45 D46 D47 D48 1 -0.02605 -0.01099 -0.01120 0.05071 0.06068 D49 D50 D51 D52 D53 1 0.00742 -0.04357 -0.06709 -0.00794 -0.20741 D54 D55 D56 D57 D58 1 0.21085 0.01139 0.20708 0.19714 0.18457 D59 D60 D61 D62 D63 1 -0.02857 -0.03851 -0.05107 0.01320 0.01920 D64 D65 D66 D67 1 0.04897 -0.20182 -0.19581 -0.16604 RFO step: Lambda0=9.431536058D-08 Lambda=-2.77390913D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040472 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00006 0.00000 0.00003 0.00003 2.63947 R2 2.63497 0.00008 0.00000 0.00003 0.00003 2.63501 R3 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R4 4.99698 -0.00002 0.00000 -0.00094 -0.00094 4.99604 R5 2.63521 0.00001 0.00000 -0.00018 -0.00018 2.63502 R6 2.07770 0.00000 0.00000 -0.00001 -0.00001 2.07770 R7 4.99650 -0.00004 0.00000 -0.00049 -0.00049 4.99601 R8 2.08291 0.00000 0.00000 0.00000 0.00000 2.08291 R9 2.81540 -0.00003 0.00000 -0.00018 -0.00018 2.81523 R10 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08293 R11 2.81512 0.00003 0.00000 0.00008 0.00008 2.81520 R12 2.12421 -0.00007 0.00000 -0.00022 -0.00022 2.12399 R13 2.12814 0.00000 0.00000 0.00002 0.00002 2.12816 R14 2.87634 -0.00002 0.00000 -0.00009 -0.00009 2.87626 R15 4.57174 -0.00006 0.00000 0.00039 0.00039 4.57213 R16 2.12811 0.00000 0.00000 0.00002 0.00002 2.12812 R17 2.12397 0.00004 0.00000 0.00016 0.00016 2.12413 R18 4.56039 0.00002 0.00000 0.00066 0.00066 4.56104 R19 2.66387 -0.00004 0.00000 -0.00002 -0.00002 2.66386 R20 2.66384 0.00002 0.00000 0.00003 0.00003 2.66387 R21 2.06458 0.00003 0.00000 0.00006 0.00006 2.06464 R22 2.66483 0.00005 0.00000 -0.00010 -0.00010 2.66473 R23 2.81218 -0.00001 0.00000 0.00000 0.00000 2.81218 R24 2.06473 -0.00003 0.00000 -0.00013 -0.00013 2.06460 R25 2.81210 0.00001 0.00000 0.00004 0.00004 2.81214 R26 2.30639 0.00005 0.00000 0.00002 0.00002 2.30641 R27 2.30643 -0.00003 0.00000 -0.00001 -0.00001 2.30642 A1 2.06146 0.00001 0.00000 0.00016 0.00016 2.06162 A2 2.10136 -0.00001 0.00000 -0.00011 -0.00011 2.10125 A3 2.10775 0.00000 0.00000 -0.00002 -0.00002 2.10773 A4 2.06140 0.00000 0.00000 0.00004 0.00004 2.06144 A5 2.10135 0.00000 0.00000 -0.00004 -0.00004 2.10131 A6 2.10782 0.00000 0.00000 0.00003 0.00003 2.10785 A7 2.10292 -0.00001 0.00000 0.00000 0.00000 2.10292 A8 2.08852 0.00001 0.00000 0.00021 0.00021 2.08873 A9 2.02218 -0.00001 0.00000 0.00002 0.00002 2.02220 A10 2.10278 0.00001 0.00000 0.00003 0.00003 2.10280 A11 2.08935 -0.00003 0.00000 -0.00004 -0.00004 2.08931 A12 2.02201 0.00002 0.00000 0.00006 0.00006 2.02207 A13 1.92424 0.00001 0.00000 0.00010 0.00010 1.92434 A14 1.87278 0.00000 0.00000 0.00004 0.00004 1.87281 A15 1.98120 0.00000 0.00000 0.00011 0.00011 1.98131 A16 1.85521 -0.00001 0.00000 -0.00021 -0.00021 1.85500 A17 1.92046 -0.00001 0.00000 -0.00015 -0.00015 1.92031 A18 1.90500 0.00000 0.00000 0.00010 0.00010 1.90509 A19 1.86234 0.00000 0.00000 0.00025 0.00025 1.86260 A20 1.98114 0.00000 0.00000 0.00010 0.00010 1.98125 A21 1.87324 0.00000 0.00000 -0.00008 -0.00008 1.87316 A22 1.92388 -0.00001 0.00000 0.00012 0.00012 1.92400 A23 1.90514 0.00000 0.00000 -0.00005 -0.00005 1.90509 A24 1.92047 0.00000 0.00000 -0.00011 -0.00011 1.92036 A25 1.85501 0.00000 0.00000 0.00001 0.00001 1.85502 A26 1.86603 -0.00004 0.00000 -0.00008 -0.00008 1.86595 A27 1.88347 0.00000 0.00000 -0.00001 -0.00001 1.88346 A28 2.19868 0.00001 0.00000 0.00007 0.00007 2.19875 A29 2.10146 -0.00003 0.00000 -0.00004 -0.00004 2.10141 A30 1.86721 0.00001 0.00000 0.00008 0.00008 1.86728 A31 2.19878 0.00003 0.00000 0.00029 0.00029 2.19907 A32 1.86731 -0.00003 0.00000 -0.00005 -0.00005 1.86726 A33 2.10170 -0.00001 0.00000 -0.00026 -0.00026 2.10144 A34 1.53771 0.00002 0.00000 0.00093 0.00093 1.53864 A35 1.61181 -0.00001 0.00000 -0.00036 -0.00036 1.61146 A36 1.55889 -0.00001 0.00000 -0.00042 -0.00042 1.55847 A37 1.90332 0.00001 0.00000 -0.00002 -0.00002 1.90329 A38 2.02627 -0.00001 0.00000 -0.00009 -0.00009 2.02619 A39 2.35359 0.00000 0.00000 0.00011 0.00011 2.35370 A40 1.53856 -0.00002 0.00000 0.00001 0.00001 1.53856 A41 1.61209 0.00001 0.00000 -0.00013 -0.00013 1.61196 A42 1.55754 0.00001 0.00000 0.00031 0.00031 1.55785 A43 1.90330 0.00001 0.00000 0.00002 0.00002 1.90333 A44 2.02604 0.00001 0.00000 0.00023 0.00023 2.02626 A45 2.35384 -0.00002 0.00000 -0.00025 -0.00025 2.35359 D1 -0.00009 -0.00001 0.00000 -0.00018 -0.00018 -0.00028 D2 2.97281 0.00000 0.00000 0.00006 0.00006 2.97287 D3 -2.97301 -0.00001 0.00000 -0.00038 -0.00038 -2.97339 D4 -0.00011 -0.00001 0.00000 -0.00014 -0.00014 -0.00024 D5 -2.94854 -0.00001 0.00000 -0.00030 -0.00030 -2.94884 D6 0.59975 0.00001 0.00000 -0.00046 -0.00046 0.59929 D7 0.02373 -0.00001 0.00000 -0.00012 -0.00012 0.02361 D8 -2.71116 0.00001 0.00000 -0.00027 -0.00027 -2.71144 D9 2.94895 0.00000 0.00000 0.00002 0.00002 2.94896 D10 -0.60075 -0.00001 0.00000 0.00066 0.00066 -0.60008 D11 -0.02330 0.00000 0.00000 -0.00022 -0.00022 -0.02352 D12 2.71019 -0.00002 0.00000 0.00043 0.00043 2.71062 D13 2.73996 0.00001 0.00000 -0.00060 -0.00061 2.73936 D14 -1.52994 0.00001 0.00000 -0.00078 -0.00078 -1.53073 D15 0.57629 0.00001 0.00000 -0.00056 -0.00056 0.57572 D16 -0.79149 0.00000 0.00000 0.00000 0.00000 -0.79148 D17 1.22179 -0.00001 0.00000 -0.00017 -0.00017 1.22162 D18 -2.95517 0.00000 0.00000 0.00004 0.00004 -2.95512 D19 -0.57251 -0.00001 0.00000 0.00051 0.00051 -0.57200 D20 1.53419 -0.00001 0.00000 0.00045 0.00045 1.53465 D21 -2.73588 -0.00001 0.00000 0.00048 0.00048 -2.73539 D22 2.95761 0.00001 0.00000 0.00036 0.00036 2.95797 D23 -1.21887 0.00001 0.00000 0.00031 0.00031 -1.21856 D24 0.79424 0.00001 0.00000 0.00034 0.00034 0.79458 D25 -0.74116 0.00002 0.00000 -0.00047 -0.00047 -0.74163 D26 -2.76548 0.00002 0.00000 -0.00045 -0.00045 -2.76592 D27 1.45722 0.00002 0.00000 -0.00036 -0.00036 1.45685 D28 -0.00248 0.00001 0.00000 0.00006 0.00006 -0.00242 D29 -2.09111 0.00001 0.00000 0.00013 0.00013 -2.09098 D30 2.16274 0.00001 0.00000 0.00021 0.00021 2.16295 D31 -2.16821 0.00000 0.00000 -0.00003 -0.00003 -2.16824 D32 2.02635 0.00000 0.00000 0.00004 0.00004 2.02638 D33 -0.00299 0.00000 0.00000 0.00012 0.00012 -0.00287 D34 2.08549 0.00001 0.00000 0.00025 0.00025 2.08574 D35 -0.00314 0.00001 0.00000 0.00032 0.00032 -0.00282 D36 -2.03248 0.00001 0.00000 0.00040 0.00040 -2.03208 D37 -1.83186 -0.00001 0.00000 0.00037 0.00037 -1.83149 D38 0.07050 0.00000 0.00000 0.00039 0.00039 0.07088 D39 2.42431 0.00001 0.00000 0.00047 0.00047 2.42477 D40 0.74030 0.00000 0.00000 -0.00040 -0.00040 0.73990 D41 -1.45776 0.00000 0.00000 -0.00054 -0.00054 -1.45830 D42 2.76487 0.00000 0.00000 -0.00043 -0.00043 2.76444 D43 1.83240 0.00000 0.00000 0.00074 0.00074 1.83314 D44 -0.06997 -0.00001 0.00000 0.00072 0.00072 -0.06926 D45 -2.42398 0.00002 0.00000 0.00096 0.00096 -2.42302 D46 1.62001 -0.00001 0.00000 -0.00074 -0.00074 1.61927 D47 0.01723 -0.00001 0.00000 -0.00068 -0.00068 0.01655 D48 -3.12186 -0.00001 0.00000 -0.00075 -0.00075 -3.12261 D49 -1.62029 0.00000 0.00000 0.00078 0.00078 -1.61951 D50 -0.01693 0.00000 0.00000 0.00064 0.00064 -0.01629 D51 3.12265 0.00000 0.00000 0.00045 0.00045 3.12310 D52 -0.00049 0.00000 0.00000 0.00028 0.00028 -0.00021 D53 2.63792 -0.00003 0.00000 0.00012 0.00012 2.63804 D54 -2.63793 0.00003 0.00000 0.00009 0.00009 -2.63784 D55 0.00048 -0.00001 0.00000 -0.00007 -0.00007 0.00041 D56 2.05116 0.00000 0.00000 -0.00060 -0.00060 2.05055 D57 -2.68208 0.00002 0.00000 0.00026 0.00026 -2.68183 D58 0.45635 0.00002 0.00000 0.00033 0.00033 0.45668 D59 -1.56086 -0.00001 0.00000 -0.00039 -0.00039 -1.56125 D60 -0.01092 0.00001 0.00000 0.00047 0.00047 -0.01045 D61 3.12751 0.00001 0.00000 0.00054 0.00054 3.12806 D62 1.56104 -0.00002 0.00000 -0.00039 -0.00039 1.56065 D63 0.01010 0.00000 0.00000 -0.00035 -0.00035 0.00975 D64 -3.12895 0.00001 0.00000 -0.00010 -0.00010 -3.12905 D65 -2.05013 -0.00003 0.00000 -0.00035 -0.00035 -2.05048 D66 2.68212 -0.00002 0.00000 -0.00031 -0.00031 2.68182 D67 -0.45692 -0.00001 0.00000 -0.00006 -0.00006 -0.45699 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-9.153876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,19) 2.6443 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3945 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,17) 2.644 -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) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,12) 1.4897 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1241 -DE/DX = -0.0001 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,22) 2.4193 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,14) 1.124 -DE/DX = 0.0 ! ! R18 R(14,23) 2.4133 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4097 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4096 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0925 -DE/DX = 0.0 ! ! R22 R(16,18) 1.4102 -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) 1.4881 -DE/DX = 0.0 ! ! R26 R(20,23) 1.2205 -DE/DX = 0.0001 ! ! R27 R(21,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1127 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3992 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7654 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1096 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3984 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7691 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.4882 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.6634 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.8624 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.4802 -DE/DX = 0.0 ! ! A11 A(1,4,12) 119.7107 -DE/DX = 0.0 ! ! A12 A(8,4,12) 115.8526 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.2509 -DE/DX = 0.0 ! ! A14 A(3,9,11) 107.3021 -DE/DX = 0.0 ! ! A15 A(3,9,12) 113.5144 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2956 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.0344 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1484 -DE/DX = 0.0 ! ! A19 A(9,10,22) 106.7044 -DE/DX = 0.0 ! ! A20 A(4,12,9) 113.5112 -DE/DX = 0.0 ! ! A21 A(4,12,13) 107.329 -DE/DX = 0.0 ! ! A22 A(4,12,14) 110.2301 -DE/DX = 0.0 ! ! A23 A(9,12,13) 109.1567 -DE/DX = 0.0 ! ! A24 A(9,12,14) 110.0349 -DE/DX = 0.0 ! ! A25 A(13,12,14) 106.2842 -DE/DX = 0.0 ! ! A26 A(12,14,23) 106.9156 -DE/DX = 0.0 ! ! A27 A(22,15,23) 107.9151 -DE/DX = 0.0 ! ! A28 A(17,16,18) 125.9752 -DE/DX = 0.0 ! ! A29 A(17,16,22) 120.4046 -DE/DX = 0.0 ! ! A30 A(18,16,22) 106.983 -DE/DX = 0.0 ! ! A31 A(16,18,19) 125.9807 -DE/DX = 0.0 ! ! A32 A(16,18,23) 106.989 -DE/DX = 0.0 ! ! A33 A(19,18,23) 120.4187 -DE/DX = 0.0 ! ! A34 A(10,22,15) 88.1045 -DE/DX = 0.0 ! ! A35 A(10,22,16) 92.35 -DE/DX = 0.0 ! ! A36 A(10,22,21) 89.3177 -DE/DX = 0.0 ! ! A37 A(15,22,16) 109.052 -DE/DX = 0.0 ! ! A38 A(15,22,21) 116.0969 -DE/DX = 0.0 ! ! A39 A(16,22,21) 134.8509 -DE/DX = 0.0 ! ! A40 A(14,23,15) 88.1529 -DE/DX = 0.0 ! ! A41 A(14,23,18) 92.366 -DE/DX = 0.0 ! ! A42 A(14,23,20) 89.2405 -DE/DX = 0.0 ! ! A43 A(15,23,18) 109.0512 -DE/DX = 0.0 ! ! A44 A(15,23,20) 116.0834 -DE/DX = 0.0 ! ! A45 A(18,23,20) 134.8653 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0053 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3293 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3407 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -168.9388 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 34.3633 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 1.3597 -DE/DX = 0.0 ! ! D8 D(5,1,4,12) -155.3383 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 168.9621 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -34.4203 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -1.3351 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 155.2825 -DE/DX = 0.0 ! ! D13 D(2,3,9,10) 156.9884 -DE/DX = 0.0 ! ! D14 D(2,3,9,11) -87.6594 -DE/DX = 0.0 ! ! D15 D(2,3,9,12) 33.0187 -DE/DX = 0.0 ! ! D16 D(7,3,9,10) -45.349 -DE/DX = 0.0 ! ! D17 D(7,3,9,11) 70.0033 -DE/DX = 0.0 ! ! D18 D(7,3,9,12) -169.3186 -DE/DX = 0.0 ! ! D19 D(1,4,12,9) -32.8024 -DE/DX = 0.0 ! ! D20 D(1,4,12,13) 87.9028 -DE/DX = 0.0 ! ! D21 D(1,4,12,14) -156.7543 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) 169.4585 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) -69.8363 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) 45.5066 -DE/DX = 0.0 ! ! D25 D(3,9,10,22) -42.4655 -DE/DX = 0.0 ! ! D26 D(11,9,10,22) -158.45 -DE/DX = 0.0 ! ! D27 D(12,9,10,22) 83.4925 -DE/DX = 0.0 ! ! D28 D(3,9,12,4) -0.1421 -DE/DX = 0.0 ! ! D29 D(3,9,12,13) -119.8116 -DE/DX = 0.0 ! ! D30 D(3,9,12,14) 123.9159 -DE/DX = 0.0 ! ! D31 D(10,9,12,4) -124.2293 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) 116.1011 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) -0.1713 -DE/DX = 0.0 ! ! D34 D(11,9,12,4) 119.4896 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -0.1799 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -116.4524 -DE/DX = 0.0 ! ! D37 D(9,10,22,15) -104.9581 -DE/DX = 0.0 ! ! D38 D(9,10,22,16) 4.0391 -DE/DX = 0.0 ! ! D39 D(9,10,22,21) 138.9025 -DE/DX = 0.0 ! ! D40 D(4,12,14,23) 42.416 -DE/DX = 0.0 ! ! D41 D(9,12,14,23) -83.5234 -DE/DX = 0.0 ! ! D42 D(13,12,14,23) 158.4154 -DE/DX = 0.0 ! ! D43 D(12,14,23,15) 104.9885 -DE/DX = 0.0 ! ! D44 D(12,14,23,18) -4.0091 -DE/DX = 0.0 ! ! D45 D(12,14,23,20) -138.8837 -DE/DX = 0.0 ! ! D46 D(23,15,22,10) 92.8197 -DE/DX = 0.0 ! ! D47 D(23,15,22,16) 0.9873 -DE/DX = 0.0 ! ! D48 D(23,15,22,21) -178.8696 -DE/DX = 0.0 ! ! D49 D(22,15,23,14) -92.836 -DE/DX = 0.0 ! ! D50 D(22,15,23,18) -0.9701 -DE/DX = 0.0 ! ! D51 D(22,15,23,20) 178.9149 -DE/DX = 0.0 ! ! D52 D(17,16,18,19) -0.0279 -DE/DX = 0.0 ! ! D53 D(17,16,18,23) 151.1419 -DE/DX = 0.0 ! ! D54 D(22,16,18,19) -151.1422 -DE/DX = 0.0 ! ! D55 D(22,16,18,23) 0.0276 -DE/DX = 0.0 ! ! D56 D(17,16,22,10) 117.5227 -DE/DX = 0.0 ! ! D57 D(17,16,22,15) -153.672 -DE/DX = 0.0 ! ! D58 D(17,16,22,21) 26.1467 -DE/DX = 0.0 ! ! D59 D(18,16,22,10) -89.4307 -DE/DX = 0.0 ! ! D60 D(18,16,22,15) -0.6254 -DE/DX = 0.0 ! ! D61 D(18,16,22,21) 179.1933 -DE/DX = 0.0 ! ! D62 D(16,18,23,14) 89.4407 -DE/DX = 0.0 ! ! D63 D(16,18,23,15) 0.5788 -DE/DX = 0.0 ! ! D64 D(16,18,23,20) -179.2754 -DE/DX = 0.0 ! ! D65 D(19,18,23,14) -117.4637 -DE/DX = 0.0 ! ! D66 D(19,18,23,15) 153.6744 -DE/DX = 0.0 ! ! D67 D(19,18,23,20) -26.1798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253975 0.684309 0.325824 2 6 0 1.264309 -0.711841 0.364847 3 6 0 0.076923 -1.385859 0.081263 4 6 0 0.057035 1.323806 0.005453 5 1 0 2.195139 1.249536 0.385586 6 1 0 2.213720 -1.258854 0.455596 7 1 0 0.077285 -2.476536 -0.077877 8 1 0 0.041617 2.403730 -0.214700 9 6 0 -1.225441 -0.789244 0.490586 10 1 0 -2.057824 -1.199426 -0.143809 11 1 0 -1.433563 -1.129684 1.543691 12 6 0 -1.237143 0.732159 0.446193 13 1 0 -1.454206 1.130283 1.477011 14 1 0 -2.073414 1.091725 -0.213081 15 8 0 -2.041952 -0.124513 -2.685199 16 6 0 0.117185 -0.793807 -2.005916 17 1 0 0.988714 -1.433431 -2.163843 18 6 0 0.106043 0.615757 -2.045608 19 1 0 0.967517 1.259311 -2.239246 20 8 0 -1.805345 2.096643 -2.693721 21 8 0 -1.769569 -2.338830 -2.570906 22 6 0 -1.237367 -1.251004 -2.419112 23 6 0 -1.255498 1.027679 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.393921 1.394491 0.000000 4 C 1.394367 2.393854 2.710799 0.000000 5 H 1.099473 2.171146 3.394813 2.172902 0.000000 6 H 2.171137 1.099472 2.173052 3.394710 2.509435 7 H 3.396840 2.172367 1.102226 3.801310 4.310884 8 H 2.172185 3.396710 3.801293 1.102243 2.515982 9 C 2.888946 2.494125 1.489848 2.518945 3.983468 10 H 3.838883 3.396033 2.154660 3.295696 4.936129 11 H 3.463616 2.973681 2.117992 3.256943 4.491032 12 C 2.494484 2.889467 2.519116 1.489697 3.471587 13 H 2.976301 3.467082 3.259362 2.118203 3.810925 14 H 3.395279 3.837609 3.293784 2.154166 4.313218 15 O 4.536914 4.536419 3.705934 3.707153 5.410238 16 C 2.985655 2.634982 2.169900 2.921217 3.769937 17 H 3.279273 2.644035 2.423660 3.629908 3.892732 18 C 2.635553 2.985698 2.920770 2.170388 3.267523 19 H 2.644290 3.279455 3.629717 2.423182 2.897740 20 O 4.524574 5.163835 4.834386 3.369165 5.118944 21 O 5.164517 4.524396 3.369227 4.836219 6.110329 22 C 4.181734 3.781469 2.827972 3.766118 5.089316 23 C 3.781876 4.181303 3.764823 2.828574 4.492504 6 7 8 9 10 6 H 0.000000 7 H 2.516287 0.000000 8 H 4.310668 4.882315 0.000000 9 C 3.471251 2.206173 3.506843 0.000000 10 H 4.313804 2.488784 4.170781 1.124085 0.000000 11 H 3.808321 2.593483 4.213444 1.126164 1.800617 12 C 3.984053 3.506864 2.205937 1.522095 2.180055 13 H 4.494991 4.215719 2.592497 2.170242 2.901544 14 H 4.934761 4.168485 2.488918 2.179965 2.292251 15 O 5.409443 4.101379 4.103247 3.345769 2.759412 16 C 3.266615 2.559395 3.665844 2.834640 2.891822 17 H 2.896995 2.504002 4.406809 3.516170 3.662880 18 C 3.769946 3.665388 2.559927 3.190479 3.405003 19 H 3.893116 4.406879 2.503154 4.056800 4.425939 20 O 6.109864 5.594720 3.106624 4.336408 4.174909 21 O 5.117876 3.105644 5.596783 3.474194 2.696689 22 C 4.491549 2.951545 4.455594 2.946134 2.419259 23 C 5.088879 4.454044 2.952860 3.484527 3.327710 11 12 13 14 15 11 H 0.000000 12 C 2.170148 0.000000 13 H 2.261045 1.126145 0.000000 14 H 2.903500 1.123956 1.800365 0.000000 15 O 4.389079 3.344730 4.386792 2.755284 0.000000 16 C 3.888103 3.189924 4.278104 3.401207 2.360350 17 H 4.439088 4.056663 5.079006 4.422501 3.342158 18 C 4.277852 2.833156 3.886895 2.886994 2.360288 19 H 5.077706 3.514257 4.437562 3.657963 3.342267 20 O 5.338826 3.470408 4.295596 2.689850 2.233738 21 O 4.301726 4.337896 5.340396 4.173771 2.233933 22 C 3.969511 3.484668 4.571359 3.324745 1.409661 23 C 4.571314 2.943719 3.965918 2.413253 1.409646 16 17 18 19 20 16 C 0.000000 17 H 1.092531 0.000000 18 C 1.410167 2.234336 0.000000 19 H 2.234458 2.693880 1.092610 0.000000 20 O 3.538911 4.533095 2.503293 2.931968 0.000000 21 O 2.503228 2.931480 3.538847 4.533018 4.437317 22 C 1.488143 2.248083 2.330033 3.345975 3.406574 23 C 2.330085 3.345916 1.488097 2.248260 1.220487 21 22 23 21 O 0.000000 22 C 1.220510 0.000000 23 C 3.406677 2.279639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.307315 0.696583 -0.663857 2 6 0 2.306203 -0.700151 -0.662759 3 6 0 1.369269 -1.355806 0.135286 4 6 0 1.371464 1.354991 0.132973 5 1 0 2.916312 1.251883 -1.391598 6 1 0 2.914240 -1.257551 -1.389695 7 1 0 1.209365 -2.441538 0.032724 8 1 0 1.213175 2.440774 0.028272 9 6 0 0.966040 -0.759893 1.439870 10 1 0 -0.044113 -1.144974 1.747881 11 1 0 1.694584 -1.128043 2.215715 12 6 0 0.965474 0.762202 1.437952 13 1 0 1.691255 1.132999 2.215097 14 1 0 -0.045762 1.147268 1.741934 15 8 0 -2.076605 0.000836 0.274636 16 6 0 -0.292314 -0.705634 -1.099576 17 1 0 0.065373 -1.347947 -1.907732 18 6 0 -0.291841 0.704533 -1.100277 19 1 0 0.066672 1.345933 -1.908900 20 8 0 -1.884769 2.219261 0.097494 21 8 0 -1.887542 -2.218055 0.097912 22 6 0 -1.425579 -1.139494 -0.238155 23 6 0 -1.424328 1.140145 -0.238797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201473 0.8809054 0.6754655 ********************************************************************** 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 -- -1.55590 -1.45665 -1.44462 -1.36898 -1.23231 Alpha occ. eigenvalues -- -1.19006 -1.18101 -0.97166 -0.89236 -0.86950 Alpha occ. eigenvalues -- -0.83217 -0.81024 -0.67969 -0.66430 -0.65438 Alpha occ. eigenvalues -- -0.64685 -0.63204 -0.59048 -0.58330 -0.57024 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54271 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45534 -0.45524 -0.44544 Alpha occ. eigenvalues -- -0.43246 -0.42550 -0.36671 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03385 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06705 0.09317 0.10608 0.11564 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12752 0.13246 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17564 0.18169 0.19087 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149015 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080586 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 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 0.861875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861914 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892443 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897127 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151557 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 0.897071 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892472 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264606 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205033 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829416 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205439 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 0.829371 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263229 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263201 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677364 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677307 Mulliken atomic charges: 1 1 C -0.149015 2 C -0.148875 3 C -0.080717 4 C -0.080586 5 H 0.140083 6 H 0.140078 7 H 0.138125 8 H 0.138086 9 C -0.151543 10 H 0.107557 11 H 0.102873 12 C -0.151557 13 H 0.102929 14 H 0.107528 15 O -0.264606 16 C -0.205033 17 H 0.170584 18 C -0.205439 19 H 0.170629 20 O -0.263229 21 O -0.263201 22 C 0.322636 23 C 0.322693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008932 2 C -0.008797 3 C 0.057408 4 C 0.057500 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.058887 10 H 0.000000 11 H 0.000000 12 C 0.058900 13 H 0.000000 14 H 0.000000 15 O -0.264606 16 C -0.034449 17 H 0.000000 18 C -0.034811 19 H 0.000000 20 O -0.263229 21 O -0.263201 22 C 0.322636 23 C 0.322693 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||EXO_TS_OPT1||0,1|C,1.25397500 07,0.6843094103,0.3258242061|C,1.2643093337,-0.7118413516,0.3648468496 |C,0.076923442,-1.3858593235,0.0812633017|C,0.0570354255,1.3238064064, 0.0054526919|H,2.1951389762,1.2495355881,0.385586365|H,2.2137200778,-1 .2588542532,0.4555960633|H,0.0772849428,-2.4765363956,-0.0778771785|H, 0.0416166835,2.4037304053,-0.2146997561|C,-1.2254408811,-0.7892442357, 0.4905856328|H,-2.0578236691,-1.1994263885,-0.1438088716|H,-1.43356308 47,-1.1296841757,1.5436909112|C,-1.2371432774,0.7321587274,0.446193353 9|H,-1.4542061015,1.1302828104,1.4770105524|H,-2.073413527,1.091724720 1,-0.2130807074|O,-2.0419523652,-0.1245125594,-2.6851990561|C,0.117184 6355,-0.7938072555,-2.0059161878|H,0.9887140732,-1.433430983,-2.163843 3648|C,0.1060428841,0.6157567975,-2.0456078908|H,0.9675174877,1.259310 5005,-2.2392462113|O,-1.8053446012,2.0966425746,-2.6937206203|O,-1.769 569125,-2.3388299352,-2.5709061809|C,-1.2373670659,-1.2510044387,-2.41 91123549|C,-1.2554983646,1.0276785647,-2.4825970475||Version=IA32W-G03 RevE.01|State=1-A|HF=-0.0505028|RMSD=0.000e+000|RMSF=3.655e-005|Therma l=0.|Dipole=1.7713677,0.0501609,1.286344|PG=C01 [X(C10H10O3)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:38:22 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------- EXO_TS_OPT1 ----------- Redundant internal coordinates taken from checkpoint file: EXO_TS_OPT1.chk Charge = 0 Multiplicity = 1 C,0,1.2539750007,0.6843094103,0.3258242061 C,0,1.2643093337,-0.7118413516,0.3648468496 C,0,0.076923442,-1.3858593235,0.0812633017 C,0,0.0570354255,1.3238064064,0.0054526919 H,0,2.1951389762,1.2495355881,0.385586365 H,0,2.2137200778,-1.2588542532,0.4555960633 H,0,0.0772849428,-2.4765363956,-0.0778771785 H,0,0.0416166835,2.4037304053,-0.2146997561 C,0,-1.2254408811,-0.7892442357,0.4905856328 H,0,-2.0578236691,-1.1994263885,-0.1438088716 H,0,-1.4335630847,-1.1296841757,1.5436909112 C,0,-1.2371432774,0.7321587274,0.4461933539 H,0,-1.4542061015,1.1302828104,1.4770105524 H,0,-2.073413527,1.0917247201,-0.2130807074 O,0,-2.0419523652,-0.1245125594,-2.6851990561 C,0,0.1171846355,-0.7938072555,-2.0059161878 H,0,0.9887140732,-1.433430983,-2.1638433648 C,0,0.1060428841,0.6157567975,-2.0456078908 H,0,0.9675174877,1.2593105005,-2.2392462113 O,0,-1.8053446012,2.0966425746,-2.6937206203 O,0,-1.769569125,-2.3388299352,-2.5709061809 C,0,-1.2373670659,-1.2510044387,-2.4191123549 C,0,-1.2554983646,1.0276785647,-2.4825970475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 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) 2.6443 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3945 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.644 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) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.4897 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1241 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,22) 2.4193 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(14,23) 2.4133 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4097 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) 1.4102 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) 1.4881 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) 118.1127 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3992 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7654 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1096 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3984 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7691 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.4882 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.6634 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.8624 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.4802 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 119.7107 calculate D2E/DX2 analytically ! ! A12 A(8,4,12) 115.8526 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.2509 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 107.3021 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.5144 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.2956 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0344 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.1484 calculate D2E/DX2 analytically ! ! A19 A(9,10,22) 106.7044 calculate D2E/DX2 analytically ! ! A20 A(4,12,9) 113.5112 calculate D2E/DX2 analytically ! ! A21 A(4,12,13) 107.329 calculate D2E/DX2 analytically ! ! A22 A(4,12,14) 110.2301 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 109.1567 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 110.0349 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 106.2842 calculate D2E/DX2 analytically ! ! A26 A(12,14,23) 106.9156 calculate D2E/DX2 analytically ! ! A27 A(22,15,23) 107.9151 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 125.9752 calculate D2E/DX2 analytically ! ! A29 A(17,16,22) 120.4046 calculate D2E/DX2 analytically ! ! A30 A(18,16,22) 106.983 calculate D2E/DX2 analytically ! ! A31 A(16,18,19) 125.9807 calculate D2E/DX2 analytically ! ! A32 A(16,18,23) 106.989 calculate D2E/DX2 analytically ! ! A33 A(19,18,23) 120.4187 calculate D2E/DX2 analytically ! ! A34 A(10,22,15) 88.1045 calculate D2E/DX2 analytically ! ! A35 A(10,22,16) 92.35 calculate D2E/DX2 analytically ! ! A36 A(10,22,21) 89.3177 calculate D2E/DX2 analytically ! ! A37 A(15,22,16) 109.052 calculate D2E/DX2 analytically ! ! A38 A(15,22,21) 116.0969 calculate D2E/DX2 analytically ! ! A39 A(16,22,21) 134.8509 calculate D2E/DX2 analytically ! ! A40 A(14,23,15) 88.1529 calculate D2E/DX2 analytically ! ! A41 A(14,23,18) 92.366 calculate D2E/DX2 analytically ! ! A42 A(14,23,20) 89.2405 calculate D2E/DX2 analytically ! ! A43 A(15,23,18) 109.0512 calculate D2E/DX2 analytically ! ! A44 A(15,23,20) 116.0834 calculate D2E/DX2 analytically ! ! A45 A(18,23,20) 134.8653 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0053 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3293 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3407 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0061 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.9388 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) 34.3633 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 1.3597 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,12) -155.3383 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 168.9621 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -34.4203 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -1.3351 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) 155.2825 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,10) 156.9884 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,11) -87.6594 calculate D2E/DX2 analytically ! ! D15 D(2,3,9,12) 33.0187 calculate D2E/DX2 analytically ! ! D16 D(7,3,9,10) -45.349 calculate D2E/DX2 analytically ! ! D17 D(7,3,9,11) 70.0033 calculate D2E/DX2 analytically ! ! D18 D(7,3,9,12) -169.3186 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,9) -32.8024 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,13) 87.9028 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,14) -156.7543 calculate D2E/DX2 analytically ! ! D22 D(8,4,12,9) 169.4585 calculate D2E/DX2 analytically ! ! D23 D(8,4,12,13) -69.8363 calculate D2E/DX2 analytically ! ! D24 D(8,4,12,14) 45.5066 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,22) -42.4655 calculate D2E/DX2 analytically ! ! D26 D(11,9,10,22) -158.45 calculate D2E/DX2 analytically ! ! D27 D(12,9,10,22) 83.4925 calculate D2E/DX2 analytically ! ! D28 D(3,9,12,4) -0.1421 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,13) -119.8116 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,14) 123.9159 calculate D2E/DX2 analytically ! ! D31 D(10,9,12,4) -124.2293 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 116.1011 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -0.1713 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,4) 119.4896 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -0.1799 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -116.4524 calculate D2E/DX2 analytically ! ! D37 D(9,10,22,15) -104.9581 calculate D2E/DX2 analytically ! ! D38 D(9,10,22,16) 4.0391 calculate D2E/DX2 analytically ! ! D39 D(9,10,22,21) 138.9025 calculate D2E/DX2 analytically ! ! D40 D(4,12,14,23) 42.416 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,23) -83.5234 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,23) 158.4154 calculate D2E/DX2 analytically ! ! D43 D(12,14,23,15) 104.9885 calculate D2E/DX2 analytically ! ! D44 D(12,14,23,18) -4.0091 calculate D2E/DX2 analytically ! ! D45 D(12,14,23,20) -138.8837 calculate D2E/DX2 analytically ! ! D46 D(23,15,22,10) 92.8197 calculate D2E/DX2 analytically ! ! D47 D(23,15,22,16) 0.9873 calculate D2E/DX2 analytically ! ! D48 D(23,15,22,21) -178.8696 calculate D2E/DX2 analytically ! ! D49 D(22,15,23,14) -92.836 calculate D2E/DX2 analytically ! ! D50 D(22,15,23,18) -0.9701 calculate D2E/DX2 analytically ! ! D51 D(22,15,23,20) 178.9149 calculate D2E/DX2 analytically ! ! D52 D(17,16,18,19) -0.0279 calculate D2E/DX2 analytically ! ! D53 D(17,16,18,23) 151.1419 calculate D2E/DX2 analytically ! ! D54 D(22,16,18,19) -151.1422 calculate D2E/DX2 analytically ! ! D55 D(22,16,18,23) 0.0276 calculate D2E/DX2 analytically ! ! D56 D(17,16,22,10) 117.5227 calculate D2E/DX2 analytically ! ! D57 D(17,16,22,15) -153.672 calculate D2E/DX2 analytically ! ! D58 D(17,16,22,21) 26.1467 calculate D2E/DX2 analytically ! ! D59 D(18,16,22,10) -89.4307 calculate D2E/DX2 analytically ! ! D60 D(18,16,22,15) -0.6254 calculate D2E/DX2 analytically ! ! D61 D(18,16,22,21) 179.1933 calculate D2E/DX2 analytically ! ! D62 D(16,18,23,14) 89.4407 calculate D2E/DX2 analytically ! ! D63 D(16,18,23,15) 0.5788 calculate D2E/DX2 analytically ! ! D64 D(16,18,23,20) -179.2754 calculate D2E/DX2 analytically ! ! D65 D(19,18,23,14) -117.4637 calculate D2E/DX2 analytically ! ! D66 D(19,18,23,15) 153.6744 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,20) -26.1798 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 1.253975 0.684309 0.325824 2 6 0 1.264309 -0.711841 0.364847 3 6 0 0.076923 -1.385859 0.081263 4 6 0 0.057035 1.323806 0.005453 5 1 0 2.195139 1.249536 0.385586 6 1 0 2.213720 -1.258854 0.455596 7 1 0 0.077285 -2.476536 -0.077877 8 1 0 0.041617 2.403730 -0.214700 9 6 0 -1.225441 -0.789244 0.490586 10 1 0 -2.057824 -1.199426 -0.143809 11 1 0 -1.433563 -1.129684 1.543691 12 6 0 -1.237143 0.732159 0.446193 13 1 0 -1.454206 1.130283 1.477011 14 1 0 -2.073414 1.091725 -0.213081 15 8 0 -2.041952 -0.124513 -2.685199 16 6 0 0.117185 -0.793807 -2.005916 17 1 0 0.988714 -1.433431 -2.163843 18 6 0 0.106043 0.615757 -2.045608 19 1 0 0.967517 1.259311 -2.239246 20 8 0 -1.805345 2.096643 -2.693721 21 8 0 -1.769569 -2.338830 -2.570906 22 6 0 -1.237367 -1.251004 -2.419112 23 6 0 -1.255498 1.027679 -2.482597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.393921 1.394491 0.000000 4 C 1.394367 2.393854 2.710799 0.000000 5 H 1.099473 2.171146 3.394813 2.172902 0.000000 6 H 2.171137 1.099472 2.173052 3.394710 2.509435 7 H 3.396840 2.172367 1.102226 3.801310 4.310884 8 H 2.172185 3.396710 3.801293 1.102243 2.515982 9 C 2.888946 2.494125 1.489848 2.518945 3.983468 10 H 3.838883 3.396033 2.154660 3.295696 4.936129 11 H 3.463616 2.973681 2.117992 3.256943 4.491032 12 C 2.494484 2.889467 2.519116 1.489697 3.471587 13 H 2.976301 3.467082 3.259362 2.118203 3.810925 14 H 3.395279 3.837609 3.293784 2.154166 4.313218 15 O 4.536914 4.536419 3.705934 3.707153 5.410238 16 C 2.985655 2.634982 2.169900 2.921217 3.769937 17 H 3.279273 2.644035 2.423660 3.629908 3.892732 18 C 2.635553 2.985698 2.920770 2.170388 3.267523 19 H 2.644290 3.279455 3.629717 2.423182 2.897740 20 O 4.524574 5.163835 4.834386 3.369165 5.118944 21 O 5.164517 4.524396 3.369227 4.836219 6.110329 22 C 4.181734 3.781469 2.827972 3.766118 5.089316 23 C 3.781876 4.181303 3.764823 2.828574 4.492504 6 7 8 9 10 6 H 0.000000 7 H 2.516287 0.000000 8 H 4.310668 4.882315 0.000000 9 C 3.471251 2.206173 3.506843 0.000000 10 H 4.313804 2.488784 4.170781 1.124085 0.000000 11 H 3.808321 2.593483 4.213444 1.126164 1.800617 12 C 3.984053 3.506864 2.205937 1.522095 2.180055 13 H 4.494991 4.215719 2.592497 2.170242 2.901544 14 H 4.934761 4.168485 2.488918 2.179965 2.292251 15 O 5.409443 4.101379 4.103247 3.345769 2.759412 16 C 3.266615 2.559395 3.665844 2.834640 2.891822 17 H 2.896995 2.504002 4.406809 3.516170 3.662880 18 C 3.769946 3.665388 2.559927 3.190479 3.405003 19 H 3.893116 4.406879 2.503154 4.056800 4.425939 20 O 6.109864 5.594720 3.106624 4.336408 4.174909 21 O 5.117876 3.105644 5.596783 3.474194 2.696689 22 C 4.491549 2.951545 4.455594 2.946134 2.419259 23 C 5.088879 4.454044 2.952860 3.484527 3.327710 11 12 13 14 15 11 H 0.000000 12 C 2.170148 0.000000 13 H 2.261045 1.126145 0.000000 14 H 2.903500 1.123956 1.800365 0.000000 15 O 4.389079 3.344730 4.386792 2.755284 0.000000 16 C 3.888103 3.189924 4.278104 3.401207 2.360350 17 H 4.439088 4.056663 5.079006 4.422501 3.342158 18 C 4.277852 2.833156 3.886895 2.886994 2.360288 19 H 5.077706 3.514257 4.437562 3.657963 3.342267 20 O 5.338826 3.470408 4.295596 2.689850 2.233738 21 O 4.301726 4.337896 5.340396 4.173771 2.233933 22 C 3.969511 3.484668 4.571359 3.324745 1.409661 23 C 4.571314 2.943719 3.965918 2.413253 1.409646 16 17 18 19 20 16 C 0.000000 17 H 1.092531 0.000000 18 C 1.410167 2.234336 0.000000 19 H 2.234458 2.693880 1.092610 0.000000 20 O 3.538911 4.533095 2.503293 2.931968 0.000000 21 O 2.503228 2.931480 3.538847 4.533018 4.437317 22 C 1.488143 2.248083 2.330033 3.345975 3.406574 23 C 2.330085 3.345916 1.488097 2.248260 1.220487 21 22 23 21 O 0.000000 22 C 1.220510 0.000000 23 C 3.406677 2.279639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 2.307315 0.696583 -0.663857 2 6 0 2.306203 -0.700151 -0.662759 3 6 0 1.369269 -1.355806 0.135286 4 6 0 1.371464 1.354991 0.132973 5 1 0 2.916312 1.251883 -1.391598 6 1 0 2.914240 -1.257551 -1.389695 7 1 0 1.209365 -2.441538 0.032724 8 1 0 1.213175 2.440774 0.028272 9 6 0 0.966040 -0.759893 1.439870 10 1 0 -0.044113 -1.144974 1.747881 11 1 0 1.694584 -1.128043 2.215715 12 6 0 0.965474 0.762202 1.437952 13 1 0 1.691255 1.132999 2.215097 14 1 0 -0.045762 1.147268 1.741934 15 8 0 -2.076605 0.000836 0.274636 16 6 0 -0.292314 -0.705634 -1.099576 17 1 0 0.065373 -1.347947 -1.907732 18 6 0 -0.291841 0.704533 -1.100277 19 1 0 0.066672 1.345933 -1.908900 20 8 0 -1.884769 2.219261 0.097494 21 8 0 -1.887542 -2.218055 0.097912 22 6 0 -1.425579 -1.139494 -0.238155 23 6 0 -1.424328 1.140145 -0.238797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201473 0.8809054 0.6754655 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7407896395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: EXO_TS_OPT1.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518427 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390502 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276878 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411759 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373744 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374102 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374312 Diff=-0.210D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374220 Diff= 0.922D-04 RMSDP= 0.111D-04. It= 9 PL= 0.162D-04 DiagD=F ESCF= -1.374222 Diff=-0.197D-05 RMSDP= 0.166D-04. It= 10 PL= 0.797D-05 DiagD=F ESCF= -1.374225 Diff=-0.313D-05 RMSDP= 0.423D-05. It= 11 PL= 0.727D-05 DiagD=F ESCF= -1.374224 Diff= 0.982D-06 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.533D-05 DiagD=F ESCF= -1.374224 Diff=-0.161D-06 RMSDP= 0.916D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374224 Diff=-0.572D-07 RMSDP= 0.362D-05. It= 14 PL= 0.551D-05 DiagD=F ESCF= -1.374224 Diff= 0.117D-06 RMSDP= 0.275D-05. It= 15 PL= 0.438D-05 DiagD=F ESCF= -1.374224 Diff=-0.118D-06 RMSDP= 0.915D-05. It= 16 PL= 0.691D-06 DiagD=F ESCF= -1.374225 Diff=-0.735D-06 RMSDP= 0.132D-06. It= 17 PL= 0.381D-06 DiagD=F ESCF= -1.374225 Diff= 0.574D-06 RMSDP= 0.979D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 64 J= 62 Difference= 1.6109207564D-04 Max difference between analytic and numerical forces: I= 59 Difference= 1.1608591155D-04 Energy= -0.050502809753 NIter= 18. Dipole moment= 2.074832 -0.001107 -0.700007 ********************************************************************** 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 -- -1.55590 -1.45665 -1.44462 -1.36898 -1.23231 Alpha occ. eigenvalues -- -1.19006 -1.18101 -0.97166 -0.89236 -0.86950 Alpha occ. eigenvalues -- -0.83217 -0.81024 -0.67969 -0.66430 -0.65438 Alpha occ. eigenvalues -- -0.64685 -0.63204 -0.59048 -0.58330 -0.57024 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54271 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45534 -0.45524 -0.44544 Alpha occ. eigenvalues -- -0.43246 -0.42550 -0.36671 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03385 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06705 0.09317 0.10608 0.11564 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12752 0.13246 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17564 0.18169 0.19087 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149015 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080717 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080586 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 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 0.861875 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861914 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151543 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892443 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897127 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151557 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 0.897071 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892472 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264606 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205033 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829416 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205439 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 0.829371 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263228 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263201 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677364 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677307 Mulliken atomic charges: 1 1 C -0.149015 2 C -0.148875 3 C -0.080717 4 C -0.080586 5 H 0.140083 6 H 0.140078 7 H 0.138125 8 H 0.138086 9 C -0.151543 10 H 0.107557 11 H 0.102873 12 C -0.151557 13 H 0.102929 14 H 0.107528 15 O -0.264606 16 C -0.205033 17 H 0.170584 18 C -0.205439 19 H 0.170629 20 O -0.263228 21 O -0.263201 22 C 0.322636 23 C 0.322693 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008932 2 C -0.008797 3 C 0.057408 4 C 0.057500 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.058887 10 H 0.000000 11 H 0.000000 12 C 0.058900 13 H 0.000000 14 H 0.000000 15 O -0.264606 16 C -0.034449 17 H 0.000000 18 C -0.034811 19 H 0.000000 20 O -0.263228 21 O -0.263201 22 C 0.322636 23 C 0.322693 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157354 2 C -0.156800 3 C -0.119256 4 C -0.118541 5 H 0.140680 6 H 0.140684 7 H 0.098342 8 H 0.098258 9 C -0.063141 10 H 0.057202 11 H 0.058089 12 C -0.063343 13 H 0.058229 14 H 0.057198 15 O -0.819847 16 C -0.135860 17 H 0.094412 18 C -0.137050 19 H 0.094550 20 O -0.718105 21 O -0.718151 22 C 1.155028 23 C 1.155226 Sum of APT charges= 0.00045 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 2 C -0.016115 3 C -0.020913 4 C -0.020283 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052150 10 H 0.000000 11 H 0.000000 12 C 0.052083 13 H 0.000000 14 H 0.000000 15 O -0.819847 16 C -0.041449 17 H 0.000000 18 C -0.042500 19 H 0.000000 20 O -0.718105 21 O -0.718151 22 C 1.155028 23 C 1.155226 Sum of APT charges= 0.00045 Full mass-weighted force constant matrix: Low frequencies --- -812.1207 -5.1830 -4.0746 -0.4317 0.0332 0.0795 Low frequencies --- 0.5240 60.6520 123.8017 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3153205 16.5675901 8.9894791 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 -- -812.1206 60.6518 123.8016 Red. masses -- 7.0388 4.4884 7.1640 Frc consts -- 2.7352 0.0097 0.0647 IR Inten -- 96.3610 0.5531 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 0.03 -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 -0.10 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 -0.02 0.09 -0.05 14 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -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 -0.12 -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 -0.11 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 -- 139.1632 167.2971 219.0465 Red. masses -- 8.3670 14.3838 4.4320 Frc consts -- 0.0955 0.2372 0.1253 IR Inten -- 4.1565 0.3590 0.2181 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 -0.10 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 0.16 -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 0.05 -0.10 0.00 0.00 0.22 -0.20 0.17 11 1 0.26 0.00 0.01 -0.10 0.00 0.00 0.25 0.18 0.11 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 -0.09 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 0.01 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 0.03 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 -0.08 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 -- 234.6778 257.7627 359.3594 Red. masses -- 3.8326 1.9115 3.0008 Frc consts -- 0.1244 0.0748 0.2283 IR Inten -- 3.3485 0.1333 2.7939 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 0.08 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 -0.10 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 0.39 0.00 0.23 -0.15 -0.03 -0.12 0.20 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 0.21 -0.14 0.33 -0.01 -0.12 12 6 -0.12 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 13 1 -0.22 -0.02 -0.06 -0.41 0.20 0.14 0.33 0.01 -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 0.00 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 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 20 8 -0.06 -0.02 0.07 0.02 -0.02 0.03 -0.03 -0.02 0.03 21 8 -0.06 0.02 0.07 -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 -- 390.6397 446.5091 500.6884 Red. masses -- 11.0448 7.0394 2.1233 Frc consts -- 0.9930 0.8269 0.3136 IR Inten -- 19.5991 0.0297 0.0489 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 0.13 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 -0.02 -0.01 0.15 -0.02 -0.01 0.03 21 8 0.31 -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 -- 554.9346 581.9590 601.5016 Red. masses -- 6.2283 5.5743 5.5635 Frc consts -- 1.1301 1.1123 1.1860 IR Inten -- 17.5379 0.4719 1.3443 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 0.05 -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 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 17 1 -0.35 -0.34 0.11 -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 -0.08 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 -- 674.1310 698.1010 734.4178 Red. masses -- 6.7842 12.1766 6.0625 Frc consts -- 1.8165 3.4963 1.9266 IR Inten -- 9.2613 0.8769 4.8047 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 0.08 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 6 1 0.07 0.07 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 0.12 -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 -0.05 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 -- 771.4495 802.2535 819.5868 Red. masses -- 5.8307 1.1465 1.2140 Frc consts -- 2.0445 0.4348 0.4805 IR Inten -- 7.6187 72.1874 0.3533 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 -0.01 0.06 0.06 0.03 -0.03 0.31 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 -0.23 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 -- 877.6697 891.6845 970.9237 Red. masses -- 1.5112 1.1528 1.4826 Frc consts -- 0.6858 0.5400 0.8234 IR Inten -- 1.2905 13.5270 1.0331 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 -0.28 -0.06 -0.28 0.25 0.03 0.13 6 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 7 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -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 0.04 -0.08 0.07 0.02 0.02 0.05 11 1 0.13 0.03 -0.19 0.06 0.09 -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 0.19 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 -0.09 -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 -- 976.6624 984.5334 996.8205 Red. masses -- 1.3214 1.4589 2.0580 Frc consts -- 0.7427 0.8332 1.2049 IR Inten -- 0.0538 2.7420 0.1052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 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 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 1 0.37 -0.06 0.28 0.15 -0.03 0.07 0.34 0.05 0.29 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 -0.01 -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 -0.28 -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 -- 1059.0915 1063.9519 1069.2270 Red. masses -- 1.6378 2.0720 2.1139 Frc consts -- 1.0824 1.3819 1.4239 IR Inten -- 0.0736 1.9061 18.7036 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 -0.07 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 -0.16 -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 -0.07 -0.01 0.07 0.13 11 1 -0.20 -0.04 0.24 0.05 0.18 -0.09 0.03 0.03 -0.02 12 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 13 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 14 1 -0.01 -0.11 0.45 0.01 -0.17 -0.09 0.01 0.06 -0.13 15 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 16 6 -0.01 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 0.39 -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 -0.05 -0.11 -0.18 -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 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 31 32 33 A A A Frequencies -- 1095.8420 1099.6570 1101.8418 Red. masses -- 1.1598 5.4197 1.6988 Frc consts -- 0.8206 3.8613 1.2152 IR Inten -- 3.3715 2.7351 9.3489 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 -0.03 -0.02 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 -0.11 -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 0.00 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 0.01 -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 -0.24 0.01 0.20 0.04 -0.02 0.01 17 1 0.32 0.55 -0.22 -0.35 -0.20 0.33 -0.11 0.09 -0.14 18 6 -0.05 -0.03 0.03 -0.24 -0.01 0.20 -0.04 -0.02 -0.01 19 1 0.32 -0.56 -0.22 -0.36 0.20 0.33 0.11 0.09 0.14 20 8 0.01 -0.03 -0.01 0.07 -0.13 -0.05 0.00 -0.01 0.00 21 8 0.01 0.03 -0.01 0.07 0.13 -0.05 0.00 -0.01 0.00 22 6 0.03 0.00 0.00 0.02 0.07 -0.04 0.00 -0.01 0.00 23 6 0.03 0.00 0.00 0.02 -0.07 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5234 1167.4318 1182.2952 Red. masses -- 1.1599 1.1565 1.2217 Frc consts -- 0.9204 0.9286 1.0061 IR Inten -- 1.3390 3.1891 0.6659 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 0.07 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 -0.05 -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 0.34 0.29 0.07 -0.42 -0.08 -0.02 0.08 -0.01 11 1 0.09 -0.38 -0.29 -0.02 0.52 0.18 0.05 -0.10 -0.12 12 6 -0.04 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 13 1 0.09 0.39 -0.29 0.01 0.50 -0.17 0.05 0.10 -0.12 14 1 -0.09 -0.36 0.30 -0.07 -0.41 0.07 -0.02 -0.08 -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 0.03 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 -0.02 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 -- 1198.8157 1203.0273 1208.4829 Red. masses -- 1.4477 1.5073 2.0884 Frc consts -- 1.2258 1.2853 1.7970 IR Inten -- 87.5438 0.8699 167.8860 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 0.12 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 6 1 -0.11 -0.27 0.09 -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 -0.24 -0.01 0.41 8 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.24 -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 0.04 -0.19 -0.07 11 1 0.00 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 -0.03 -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 -0.01 0.00 0.00 -0.01 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 -0.08 23 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.08 40 41 42 A A A Frequencies -- 1242.6961 1304.0138 1335.8224 Red. masses -- 1.1068 2.6410 1.3210 Frc consts -- 1.0071 2.6460 1.3888 IR Inten -- 3.2019 0.0659 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 -- 1391.6149 1401.3912 1409.4576 Red. masses -- 8.1283 1.1166 3.5042 Frc consts -- 9.2744 1.2920 4.1015 IR Inten -- 220.2846 5.3799 1.5375 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 0.01 -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 0.29 0.12 10 1 0.07 -0.05 0.13 0.23 -0.25 0.40 0.05 -0.28 -0.27 11 1 -0.11 -0.08 0.06 -0.36 -0.26 0.19 0.07 -0.19 -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 -0.39 0.04 0.27 -0.28 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 0.00 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 0.00 0.00 0.00 23 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0580 1442.3481 1470.7770 Red. masses -- 1.1217 2.2889 6.0528 Frc consts -- 1.3234 2.8055 7.7144 IR Inten -- 3.2232 2.8831 95.6229 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 -0.07 -0.08 0.02 0.06 -0.18 4 6 0.00 -0.01 0.00 -0.02 -0.08 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 0.00 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 0.04 -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 -0.03 0.11 0.08 11 1 -0.34 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 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 0.23 -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 0.01 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 -- 1544.1832 1665.7166 1691.6015 Red. masses -- 4.5808 9.5872 8.3919 Frc consts -- 6.4356 15.6727 14.1484 IR Inten -- 1.8791 14.3054 17.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 -0.08 -0.14 0.44 0.11 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.18 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.13 -0.17 -0.26 -0.13 0.30 4 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 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 0.03 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 0.02 -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 0.00 -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 0.01 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 -- 2098.6841 2176.0388 2980.4935 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1418 35.9078 5.6889 IR Inten -- 632.1751 202.6530 0.0437 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 0.39 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 -0.33 -0.18 -0.38 14 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.39 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 -0.14 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 -- 3003.1782 3071.6555 3073.0580 Red. masses -- 1.0939 1.0481 1.0515 Frc consts -- 5.8129 5.8262 5.8505 IR Inten -- 17.1223 11.3630 5.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 9 6 -0.06 0.00 -0.02 -0.02 -0.03 0.04 0.01 0.02 -0.02 10 1 0.38 0.16 -0.14 0.60 0.22 -0.16 -0.36 -0.13 0.10 11 1 0.34 -0.19 0.39 -0.36 0.16 -0.36 0.23 -0.10 0.23 12 6 -0.06 0.00 -0.02 -0.01 0.01 0.03 -0.02 0.03 0.04 13 1 0.35 0.19 0.39 -0.22 -0.10 -0.22 -0.37 -0.17 -0.36 14 1 0.38 -0.16 -0.14 0.38 -0.14 -0.10 0.60 -0.21 -0.16 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 -- 3165.3782 3166.5382 3186.3849 Red. masses -- 1.0789 1.0780 1.0774 Frc consts -- 6.3690 6.3686 6.4447 IR Inten -- 57.2836 4.8443 32.8372 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 0.08 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 -0.65 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 -- 3196.5906 3224.2377 3230.3607 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6187 6.6836 IR Inten -- 59.1584 46.3832 82.7662 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 -0.38 -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 -0.05 17 1 0.01 -0.02 -0.02 -0.23 0.39 0.49 -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 0.25 0.43 -0.54 -0.22 -0.39 0.49 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 -- 1479.117462048.734402671.84828 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 0.00002 Z 0.00255 -0.00002 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): 1.22015 0.88091 0.67547 1 imaginary frequencies ignored. Zero-point vibrational energy 486483.5 (Joules/Mol) 116.27235 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.26 178.12 200.22 240.70 315.16 (Kelvin) 337.65 370.86 517.04 562.04 642.43 720.38 798.43 837.31 865.43 969.92 1004.41 1056.66 1109.94 1154.26 1179.20 1262.77 1282.93 1396.94 1405.20 1416.52 1434.20 1523.79 1530.79 1538.38 1576.67 1582.16 1585.30 1669.73 1679.67 1701.06 1724.83 1730.89 1738.74 1787.96 1876.18 1921.95 2002.22 2016.29 2027.89 2035.95 2075.21 2116.12 2221.73 2396.59 2433.83 3019.53 3130.83 4288.26 4320.90 4419.42 4421.44 4554.27 4555.94 4584.49 4599.18 4638.95 4647.76 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196238 Thermal correction to Gibbs Free Energy= 0.149524 Sum of electronic and zero-point Energies= 0.134789 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099022 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.244 98.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.771 33.283 26.408 Vibration 1 0.597 1.973 4.436 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 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 0.167390D-68 -68.776271 -158.363217 Total V=0 0.283045D+17 16.451855 37.881797 Vib (Bot) 0.175961D-82 -82.754583 -190.549470 Vib (Bot) 1 0.340447D+01 0.532049 1.225088 Vib (Bot) 2 0.164921D+01 0.217276 0.500297 Vib (Bot) 3 0.146146D+01 0.164787 0.379436 Vib (Bot) 4 0.120565D+01 0.081223 0.187022 Vib (Bot) 5 0.903382D+00 -0.044129 -0.101610 Vib (Bot) 6 0.837539D+00 -0.076995 -0.177287 Vib (Bot) 7 0.754355D+00 -0.122424 -0.281892 Vib (Bot) 8 0.510266D+00 -0.292204 -0.672824 Vib (Bot) 9 0.459372D+00 -0.337836 -0.777895 Vib (Bot) 10 0.385148D+00 -0.414372 -0.954127 Vib (Bot) 11 0.328054D+00 -0.484055 -1.114578 Vib (Bot) 12 0.281453D+00 -0.550593 -1.267788 Vib (Bot) 13 0.261330D+00 -0.582812 -1.341973 Vib (Bot) 14 0.247862D+00 -0.605791 -1.394885 Vib (V=0) 0.297539D+03 2.473543 5.695544 Vib (V=0) 1 0.394099D+01 0.595605 1.371431 Vib (V=0) 2 0.222334D+01 0.347006 0.799010 Vib (V=0) 3 0.204463D+01 0.310614 0.715215 Vib (V=0) 4 0.180522D+01 0.256530 0.590683 Vib (V=0) 5 0.153252D+01 0.185406 0.426914 Vib (V=0) 6 0.147543D+01 0.168920 0.388952 Vib (V=0) 7 0.140501D+01 0.147681 0.340048 Vib (V=0) 8 0.121440D+01 0.084363 0.194252 Vib (V=0) 9 0.117899D+01 0.071509 0.164655 Vib (V=0) 10 0.113114D+01 0.053517 0.123227 Vib (V=0) 11 0.109801D+01 0.040607 0.093502 Vib (V=0) 12 0.107377D+01 0.030913 0.071179 Vib (V=0) 13 0.106417D+01 0.027013 0.062200 Vib (V=0) 14 0.105806D+01 0.024512 0.056441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101858D+07 6.007996 13.833923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050481 -0.000095266 0.000010236 2 6 0.000018319 0.000041003 -0.000030145 3 6 -0.000035852 0.000042351 -0.000015167 4 6 -0.000046653 0.000055963 -0.000094520 5 1 0.000001604 -0.000003674 0.000009370 6 1 -0.000003167 0.000000870 0.000003390 7 1 0.000001489 -0.000002411 0.000010405 8 1 0.000003725 0.000008716 0.000015061 9 6 0.000002845 -0.000034041 -0.000052159 10 1 0.000062221 0.000038164 -0.000003350 11 1 -0.000015918 -0.000012081 -0.000010042 12 6 0.000014035 -0.000050147 0.000040598 13 1 0.000006211 -0.000002798 0.000005651 14 1 -0.000064773 -0.000001333 0.000013518 15 8 0.000014147 -0.000056998 -0.000033345 16 6 -0.000047240 -0.000018110 0.000061440 17 1 0.000019758 -0.000014663 -0.000006482 18 6 0.000059566 0.000089117 0.000076137 19 1 -0.000035216 -0.000027437 -0.000028240 20 8 -0.000004141 0.000057481 -0.000008386 21 8 -0.000004569 0.000033112 0.000031582 22 6 -0.000021591 -0.000002922 0.000018431 23 6 0.000024717 -0.000044896 -0.000013981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095266 RMS 0.000036529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077971 RMS 0.000019497 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.15059 0.00145 0.00460 0.00778 0.00799 Eigenvalues --- 0.00990 0.01243 0.01337 0.01349 0.01915 Eigenvalues --- 0.01920 0.02077 0.02301 0.02650 0.02803 Eigenvalues --- 0.02839 0.03048 0.03295 0.03890 0.03928 Eigenvalues --- 0.04440 0.04698 0.06228 0.06298 0.06836 Eigenvalues --- 0.08173 0.08540 0.09618 0.09847 0.10373 Eigenvalues --- 0.11202 0.11228 0.11489 0.12084 0.14220 Eigenvalues --- 0.17701 0.18639 0.21978 0.23293 0.23696 Eigenvalues --- 0.28470 0.30958 0.31539 0.31626 0.32380 Eigenvalues --- 0.34813 0.34817 0.35342 0.36107 0.36634 Eigenvalues --- 0.36759 0.38237 0.38452 0.39459 0.40732 Eigenvalues --- 0.42095 0.46681 0.50546 0.56463 0.63230 Eigenvalues --- 0.71698 1.17205 1.182811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.18924 -0.18035 -0.00059 0.22307 -0.18050 R6 R7 R8 R9 R10 1 -0.00059 0.22324 -0.00162 -0.02719 -0.00160 R11 R12 R13 R14 R15 1 -0.02693 0.01610 -0.00085 0.01032 0.16082 R16 R17 R18 R19 R20 1 -0.00088 0.01629 0.16038 0.01218 0.01214 R21 R22 R23 R24 R25 1 -0.02207 -0.21453 0.00419 -0.02201 0.00420 R26 R27 A1 A2 A3 1 -0.00670 -0.00669 0.01633 -0.03248 0.02108 A4 A5 A6 A7 A8 1 0.01637 -0.03250 0.02109 0.01288 0.06864 A9 A10 A11 A12 A13 1 -0.00796 0.01292 0.06832 -0.00804 -0.00627 A14 A15 A16 A17 A18 1 -0.01824 0.02067 0.03016 -0.00808 -0.01782 A19 A20 A21 A22 A23 1 0.11984 0.02058 -0.01817 -0.00604 -0.01786 A24 A25 A26 A27 A28 1 -0.00819 0.03010 0.12006 -0.01192 -0.02725 A29 A30 A31 A32 A33 1 0.09041 0.03957 -0.02743 0.03965 0.09021 A34 A35 A36 A37 A38 1 -0.00214 0.05085 -0.04752 -0.03310 0.01143 A39 A40 A41 A42 A43 1 0.02167 -0.00195 0.05056 -0.04748 -0.03314 A44 A45 D1 D2 D3 1 0.01145 0.02170 -0.00025 0.03478 -0.03509 D4 D5 D6 D7 D8 1 -0.00007 0.00935 -0.19467 0.03893 -0.16510 D9 D10 D11 D12 D13 1 -0.00936 0.19482 -0.03912 0.16507 -0.18421 D14 D15 D16 D17 D18 1 -0.16184 -0.18397 0.01453 0.03690 0.01477 D19 D20 D21 D22 D23 1 0.18398 0.16179 0.18426 -0.01462 -0.03681 D24 D25 D26 D27 D28 1 -0.01434 -0.06016 -0.05216 -0.04392 0.00001 D29 D30 D31 D32 D33 1 0.02220 0.00086 -0.00069 0.02151 0.00016 D34 D35 D36 D37 D38 1 -0.02218 0.00002 -0.02133 -0.00075 -0.03502 D39 D40 D41 D42 D43 1 -0.01428 0.05980 0.04359 0.05196 0.00066 D44 D45 D46 D47 D48 1 0.03490 0.01419 -0.00010 -0.05390 -0.05466 D49 D50 D51 D52 D53 1 0.00026 0.05379 0.05467 0.00013 0.23673 D54 D55 D56 D57 D58 1 -0.23672 -0.00012 -0.16238 -0.14824 -0.14734 D59 D60 D61 D62 D63 1 0.01889 0.03302 0.03393 -0.01859 -0.03280 D64 D65 D66 D67 1 -0.03388 0.16254 0.14833 0.14725 Angle between quadratic step and forces= 73.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102581 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00006 0.00000 0.00003 0.00003 2.63948 R2 2.63497 0.00008 0.00000 0.00004 0.00004 2.63501 R3 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R4 4.99698 -0.00002 0.00000 -0.00059 -0.00059 4.99640 R5 2.63521 0.00001 0.00000 -0.00020 -0.00020 2.63501 R6 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R7 4.99650 -0.00004 0.00000 -0.00010 -0.00010 4.99640 R8 2.08291 0.00000 0.00000 0.00002 0.00002 2.08292 R9 2.81540 -0.00003 0.00000 -0.00019 -0.00019 2.81522 R10 2.08294 0.00001 0.00000 -0.00001 -0.00001 2.08293 R11 2.81512 0.00003 0.00000 0.00010 0.00010 2.81522 R12 2.12421 -0.00007 0.00000 -0.00013 -0.00013 2.12408 R13 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R14 2.87634 -0.00002 0.00000 -0.00005 -0.00005 2.87629 R15 4.57174 -0.00006 0.00000 -0.00585 -0.00585 4.56589 R16 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R17 2.12397 0.00004 0.00000 0.00011 0.00011 2.12408 R18 4.56039 0.00002 0.00000 0.00552 0.00552 4.56591 R19 2.66387 -0.00004 0.00000 -0.00003 -0.00003 2.66385 R20 2.66384 0.00002 0.00000 0.00000 0.00000 2.66385 R21 2.06458 0.00003 0.00000 0.00005 0.00005 2.06463 R22 2.66483 0.00005 0.00000 -0.00008 -0.00009 2.66474 R23 2.81218 -0.00001 0.00000 -0.00004 -0.00004 2.81215 R24 2.06473 -0.00003 0.00000 -0.00010 -0.00010 2.06463 R25 2.81210 0.00001 0.00000 0.00005 0.00005 2.81215 R26 2.30639 0.00005 0.00000 0.00003 0.00003 2.30642 R27 2.30643 -0.00003 0.00000 -0.00001 -0.00001 2.30642 A1 2.06146 0.00001 0.00000 0.00005 0.00005 2.06151 A2 2.10136 -0.00001 0.00000 -0.00007 -0.00007 2.10129 A3 2.10775 0.00000 0.00000 0.00004 0.00004 2.10780 A4 2.06140 0.00000 0.00000 0.00011 0.00011 2.06151 A5 2.10135 0.00000 0.00000 -0.00006 -0.00006 2.10129 A6 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A7 2.10292 -0.00001 0.00000 -0.00009 -0.00009 2.10283 A8 2.08852 0.00001 0.00000 0.00053 0.00053 2.08905 A9 2.02218 -0.00001 0.00000 -0.00009 -0.00009 2.02210 A10 2.10278 0.00001 0.00000 0.00005 0.00005 2.10283 A11 2.08935 -0.00003 0.00000 -0.00030 -0.00030 2.08905 A12 2.02201 0.00002 0.00000 0.00009 0.00009 2.02210 A13 1.92424 0.00001 0.00000 -0.00010 -0.00010 1.92414 A14 1.87278 0.00000 0.00000 0.00024 0.00024 1.87301 A15 1.98120 0.00000 0.00000 0.00005 0.00005 1.98125 A16 1.85521 -0.00001 0.00000 -0.00016 -0.00016 1.85505 A17 1.92046 -0.00001 0.00000 -0.00017 -0.00017 1.92029 A18 1.90500 0.00000 0.00000 0.00015 0.00015 1.90514 A19 1.86234 0.00000 0.00000 0.00201 0.00201 1.86435 A20 1.98114 0.00000 0.00000 0.00011 0.00011 1.98125 A21 1.87324 0.00000 0.00000 -0.00023 -0.00023 1.87301 A22 1.92388 -0.00001 0.00000 0.00026 0.00026 1.92414 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92047 0.00000 0.00000 -0.00018 -0.00018 1.92029 A25 1.85501 0.00000 0.00000 0.00004 0.00004 1.85505 A26 1.86603 -0.00004 0.00000 -0.00168 -0.00168 1.86435 A27 1.88347 0.00000 0.00000 -0.00001 -0.00001 1.88346 A28 2.19868 0.00001 0.00000 0.00013 0.00013 2.19881 A29 2.10146 -0.00003 0.00000 0.00006 0.00006 2.10152 A30 1.86721 0.00001 0.00000 0.00006 0.00006 1.86727 A31 2.19878 0.00003 0.00000 0.00003 0.00003 2.19881 A32 1.86731 -0.00003 0.00000 -0.00004 -0.00004 1.86727 A33 2.10170 -0.00001 0.00000 -0.00018 -0.00018 2.10152 A34 1.53771 0.00002 0.00000 0.00094 0.00094 1.53865 A35 1.61181 -0.00001 0.00000 0.00011 0.00011 1.61192 A36 1.55889 -0.00001 0.00000 -0.00113 -0.00113 1.55775 A37 1.90332 0.00001 0.00000 0.00000 0.00000 1.90332 A38 2.02627 -0.00001 0.00000 -0.00009 -0.00009 2.02619 A39 2.35359 0.00000 0.00000 0.00009 0.00009 2.35368 A40 1.53856 -0.00002 0.00000 0.00009 0.00009 1.53865 A41 1.61209 0.00001 0.00000 -0.00017 -0.00017 1.61192 A42 1.55754 0.00001 0.00000 0.00022 0.00022 1.55776 A43 1.90330 0.00001 0.00000 0.00001 0.00001 1.90332 A44 2.02604 0.00001 0.00000 0.00015 0.00015 2.02619 A45 2.35384 -0.00002 0.00000 -0.00016 -0.00016 2.35368 D1 -0.00009 -0.00001 0.00000 0.00009 0.00009 0.00000 D2 2.97281 0.00000 0.00000 0.00026 0.00026 2.97307 D3 -2.97301 -0.00001 0.00000 -0.00006 -0.00006 -2.97307 D4 -0.00011 -0.00001 0.00000 0.00011 0.00011 0.00000 D5 -2.94854 -0.00001 0.00000 -0.00045 -0.00045 -2.94898 D6 0.59975 0.00001 0.00000 -0.00002 -0.00002 0.59974 D7 0.02373 -0.00001 0.00000 -0.00030 -0.00030 0.02343 D8 -2.71116 0.00001 0.00000 0.00013 0.00013 -2.71103 D9 2.94895 0.00000 0.00000 0.00003 0.00004 2.94898 D10 -0.60075 -0.00001 0.00000 0.00101 0.00101 -0.59974 D11 -0.02330 0.00000 0.00000 -0.00013 -0.00013 -0.02343 D12 2.71019 -0.00002 0.00000 0.00085 0.00085 2.71104 D13 2.73996 0.00001 0.00000 -0.00265 -0.00265 2.73731 D14 -1.52994 0.00001 0.00000 -0.00276 -0.00276 -1.53271 D15 0.57629 0.00001 0.00000 -0.00238 -0.00238 0.57390 D16 -0.79149 0.00000 0.00000 -0.00172 -0.00172 -0.79321 D17 1.22179 -0.00001 0.00000 -0.00184 -0.00184 1.21995 D18 -2.95517 0.00000 0.00000 -0.00146 -0.00146 -2.95662 D19 -0.57251 -0.00001 0.00000 -0.00140 -0.00140 -0.57391 D20 1.53419 -0.00001 0.00000 -0.00149 -0.00149 1.53270 D21 -2.73588 -0.00001 0.00000 -0.00144 -0.00144 -2.73732 D22 2.95761 0.00001 0.00000 -0.00099 -0.00099 2.95662 D23 -1.21887 0.00001 0.00000 -0.00108 -0.00108 -1.21995 D24 0.79424 0.00001 0.00000 -0.00103 -0.00103 0.79321 D25 -0.74116 0.00002 0.00000 0.00048 0.00048 -0.74068 D26 -2.76548 0.00002 0.00000 0.00034 0.00034 -2.76513 D27 1.45722 0.00002 0.00000 0.00035 0.00035 1.45757 D28 -0.00248 0.00001 0.00000 0.00248 0.00248 0.00000 D29 -2.09111 0.00001 0.00000 0.00271 0.00271 -2.08840 D30 2.16274 0.00001 0.00000 0.00277 0.00277 2.16551 D31 -2.16821 0.00000 0.00000 0.00271 0.00271 -2.16550 D32 2.02635 0.00000 0.00000 0.00294 0.00294 2.02928 D33 -0.00299 0.00000 0.00000 0.00300 0.00300 0.00001 D34 2.08549 0.00001 0.00000 0.00292 0.00292 2.08841 D35 -0.00314 0.00001 0.00000 0.00315 0.00315 0.00001 D36 -2.03248 0.00001 0.00000 0.00321 0.00321 -2.02927 D37 -1.83186 -0.00001 0.00000 -0.00049 -0.00049 -1.83236 D38 0.07050 0.00000 0.00000 -0.00046 -0.00046 0.07003 D39 2.42431 0.00001 0.00000 -0.00042 -0.00042 2.42388 D40 0.74030 0.00000 0.00000 0.00038 0.00038 0.74068 D41 -1.45776 0.00000 0.00000 0.00018 0.00018 -1.45757 D42 2.76487 0.00000 0.00000 0.00026 0.00026 2.76513 D43 1.83240 0.00000 0.00000 -0.00004 -0.00004 1.83236 D44 -0.06997 -0.00001 0.00000 -0.00006 -0.00006 -0.07003 D45 -2.42398 0.00002 0.00000 0.00010 0.00010 -2.42388 D46 1.62001 -0.00001 0.00000 -0.00070 -0.00070 1.61931 D47 0.01723 -0.00001 0.00000 -0.00114 -0.00114 0.01609 D48 -3.12186 -0.00001 0.00000 -0.00150 -0.00150 -3.12336 D49 -1.62029 0.00000 0.00000 0.00099 0.00099 -1.61930 D50 -0.01693 0.00000 0.00000 0.00084 0.00084 -0.01609 D51 3.12265 0.00000 0.00000 0.00071 0.00071 3.12336 D52 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D53 2.63792 -0.00003 0.00000 0.00003 0.00003 2.63796 D54 -2.63793 0.00003 0.00000 -0.00003 -0.00003 -2.63796 D55 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D56 2.05116 0.00000 0.00000 -0.00052 -0.00052 2.05064 D57 -2.68208 0.00002 0.00000 0.00051 0.00051 -2.68157 D58 0.45635 0.00002 0.00000 0.00096 0.00096 0.45731 D59 -1.56086 -0.00001 0.00000 -0.00001 -0.00001 -1.56087 D60 -0.01092 0.00001 0.00000 0.00102 0.00102 -0.00990 D61 3.12751 0.00001 0.00000 0.00147 0.00147 3.12898 D62 1.56104 -0.00002 0.00000 -0.00016 -0.00016 1.56087 D63 0.01010 0.00000 0.00000 -0.00020 -0.00020 0.00990 D64 -3.12895 0.00001 0.00000 -0.00003 -0.00003 -3.12898 D65 -2.05013 -0.00003 0.00000 -0.00052 -0.00052 -2.05064 D66 2.68212 -0.00002 0.00000 -0.00056 -0.00056 2.68157 D67 -0.45692 -0.00001 0.00000 -0.00039 -0.00039 -0.45731 Item Value Threshold Converged? 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(WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:38:39 2011.