Entering Link 1 = C:\G03W\l1.exe PID= 988. 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 16-Dec-2010 ****************************************** %chk=cyclo_anhydride_TS_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- # opt=(calcfc,modredundant) am1 geom=connectivity ------------------------------------------------- 1/10=4,14=-1,18=150,26=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; 1/10=4,14=-1,18=50/3(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; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------------------------ Cyclohexa-1,3-diene Maleic Anhydride TS initial optimisation ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 6 B13 1 A12 2 D11 0 C 3 B14 2 A13 1 D12 0 C 15 B15 3 A14 2 D13 0 C 15 B16 3 A15 2 D14 0 H 15 B17 3 A16 2 D15 0 C 16 B18 15 A17 3 D16 0 H 16 B19 15 A18 3 D17 0 O 19 B20 16 A19 15 D18 0 O 17 B21 15 A20 3 D19 0 O 19 B22 16 A21 15 D20 0 Variables: B1 1.42361 B2 1.36021 B3 1.48 B4 1.74625 B5 1.34015 B6 1.1 B7 1.1 B8 1.1 B9 1.113 B10 1.113 B11 1.113 B12 1.113 B13 1.1 B14 2.2 B15 1.34875 B16 1.4974 B17 1.0905 B18 1.4974 B19 1.0905 B20 1.40922 B21 1.21649 B22 1.21649 A1 122.94323 A2 77.60298 A3 116.01863 A4 122.72275 A5 119.29807 A6 119.39982 A7 120.33366 A8 88.55741 A9 128.12658 A10 103.37577 A11 127.65359 A12 123.33499 A13 125.80896 A14 106.51822 A15 104.26545 A16 63.13893 A17 107.97867 A18 130.37761 A19 108.26395 A20 134.69785 A21 134.69752 D1 68.77006 D2 -57.04597 D3 -0.73291 D4 116.37848 D5 179.04963 D6 176.40096 D7 64.03332 D8 -176.84798 D9 -125.55348 D10 99.97971 D11 171.34276 D12 -13.30367 D13 12.94322 D14 126.99717 D15 -114.44641 D16 111.49703 D17 -68.50297 D18 0. D19 66.98733 D20 180. The following ModRedundant input section has been read: B 6 16 2.2000 F B 3 15 2.2000 F Iteration 1 RMS(Cart)= 0.00907188 RMS(Int)= 0.00450598 Iteration 2 RMS(Cart)= 0.00008195 RMS(Int)= 0.00450501 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00450501 Iteration 1 RMS(Cart)= 0.00260478 RMS(Int)= 0.00129196 Iteration 2 RMS(Cart)= 0.00079654 RMS(Int)= 0.00142055 Iteration 3 RMS(Cart)= 0.00024107 RMS(Int)= 0.00150227 Iteration 4 RMS(Cart)= 0.00007250 RMS(Int)= 0.00152984 Iteration 5 RMS(Cart)= 0.00002176 RMS(Int)= 0.00153836 Iteration 6 RMS(Cart)= 0.00000652 RMS(Int)= 0.00154094 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00154171 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00154195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4251 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3374 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8157 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3637 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.7484 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4798 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(3,18) 1.9651 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.7462 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1128 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.113 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.478 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.1169 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.1125 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.1 calculate D2E/DX2 analytically ! ! R19 R(6,16) 2.2 frozen, calculate D2E/DX2 analyt! ! R20 R(6,20) 1.808 calculate D2E/DX2 analytically ! ! R21 R(12,19) 2.2008 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.346 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.4975 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.4961 calculate D2E/DX2 analytically ! ! R26 R(16,20) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.4104 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.2165 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.4099 calculate D2E/DX2 analytically ! ! R30 R(19,23) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.4296 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.5989 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.4354 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3385 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2019 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4588 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 77.4799 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1169 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 126.4584 calculate D2E/DX2 analytically ! ! A10 A(2,3,18) 132.8778 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 111.3345 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 91.1033 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 120.2989 calculate D2E/DX2 analytically ! ! A14 A(9,3,15) 112.8231 calculate D2E/DX2 analytically ! ! A15 A(9,3,18) 94.9734 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.0988 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 88.6393 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 128.0964 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 118.2612 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 94.5836 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 113.4388 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.4867 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 102.8069 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 127.7264 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 114.4394 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 88.33 calculate D2E/DX2 analytically ! ! A27 A(12,5,13) 113.821 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 78.7716 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 123.5537 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 124.3553 calculate D2E/DX2 analytically ! ! A31 A(1,6,20) 130.275 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 118.4316 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 92.4001 calculate D2E/DX2 analytically ! ! A34 A(5,6,20) 121.5623 calculate D2E/DX2 analytically ! ! A35 A(14,6,16) 109.0314 calculate D2E/DX2 analytically ! ! A36 A(14,6,20) 88.3538 calculate D2E/DX2 analytically ! ! A37 A(5,12,19) 112.7529 calculate D2E/DX2 analytically ! ! A38 A(3,15,16) 106.8279 calculate D2E/DX2 analytically ! ! A39 A(3,15,17) 104.1317 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 107.9151 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 130.2334 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 121.8511 calculate D2E/DX2 analytically ! ! A43 A(6,16,15) 114.3474 calculate D2E/DX2 analytically ! ! A44 A(6,16,19) 101.1354 calculate D2E/DX2 analytically ! ! A45 A(15,16,19) 108.2373 calculate D2E/DX2 analytically ! ! A46 A(15,16,20) 130.2939 calculate D2E/DX2 analytically ! ! A47 A(19,16,20) 121.32 calculate D2E/DX2 analytically ! ! A48 A(15,17,21) 108.2111 calculate D2E/DX2 analytically ! ! A49 A(15,17,22) 134.7243 calculate D2E/DX2 analytically ! ! A50 A(21,17,22) 117.0645 calculate D2E/DX2 analytically ! ! A51 A(12,19,16) 91.0512 calculate D2E/DX2 analytically ! ! A52 A(12,19,21) 94.7241 calculate D2E/DX2 analytically ! ! A53 A(12,19,23) 85.8317 calculate D2E/DX2 analytically ! ! A54 A(16,19,21) 108.1015 calculate D2E/DX2 analytically ! ! A55 A(16,19,23) 134.7778 calculate D2E/DX2 analytically ! ! A56 A(21,19,23) 117.1191 calculate D2E/DX2 analytically ! ! A57 A(17,21,19) 107.5305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6498 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0208 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.8963 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -72.074 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,14) 171.1316 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,5) 116.5296 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 68.6298 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 176.2089 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -111.0462 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -56.9396 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 64.109 calculate D2E/DX2 analytically ! ! D12 D(9,3,4,5) -174.6544 calculate D2E/DX2 analytically ! ! D13 D(2,3,15,16) 12.7585 calculate D2E/DX2 analytically ! ! D14 D(2,3,15,17) 126.8092 calculate D2E/DX2 analytically ! ! D15 D(4,3,15,16) -62.4469 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -3.1283 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,12) -125.1679 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -106.6208 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 61.1321 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,14) -176.6384 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,1) 175.9091 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,19) 79.4505 calculate D2E/DX2 analytically ! ! D23 D(6,5,12,19) -39.1744 calculate D2E/DX2 analytically ! ! D24 D(1,6,16,15) -10.878 calculate D2E/DX2 analytically ! ! D25 D(1,6,16,19) -126.9286 calculate D2E/DX2 analytically ! ! D26 D(5,6,16,15) 67.1507 calculate D2E/DX2 analytically ! ! D27 D(5,12,19,16) -2.6271 calculate D2E/DX2 analytically ! ! D28 D(5,12,19,21) -110.8871 calculate D2E/DX2 analytically ! ! D29 D(3,15,16,6) -1.0395 calculate D2E/DX2 analytically ! ! D30 D(3,15,16,19) 110.8179 calculate D2E/DX2 analytically ! ! D31 D(17,15,16,6) -112.4994 calculate D2E/DX2 analytically ! ! D32 D(3,15,17,21) -112.8624 calculate D2E/DX2 analytically ! ! D33 D(3,15,17,22) 67.0532 calculate D2E/DX2 analytically ! ! D34 D(16,15,17,21) 0.4121 calculate D2E/DX2 analytically ! ! D35 D(6,16,19,12) 25.8337 calculate D2E/DX2 analytically ! ! D36 D(6,16,19,21) 121.1502 calculate D2E/DX2 analytically ! ! D37 D(15,16,19,12) -94.6477 calculate D2E/DX2 analytically ! ! D38 D(15,17,21,19) 0.0153 calculate D2E/DX2 analytically ! ! D39 D(22,17,21,19) -179.9174 calculate D2E/DX2 analytically ! ! D40 D(12,19,21,17) 92.2633 calculate D2E/DX2 analytically ! ! D41 D(16,19,21,17) -0.395 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015795 0.001327 -0.004785 2 6 0 0.000256 -0.001792 1.420246 3 6 0 1.147946 -0.003870 2.156855 4 6 0 1.162856 1.342708 1.543532 5 6 0 1.092093 1.393301 -0.200476 6 6 0 1.104823 0.015265 -0.734621 7 1 0 -0.984093 -0.151428 -0.503854 8 1 0 -0.953819 0.002922 1.967717 9 1 0 1.099652 0.056665 3.254126 10 1 0 0.239481 1.584431 2.115554 11 1 0 1.950581 2.124945 1.623318 12 1 0 1.990698 2.000598 -0.467204 13 1 0 0.205275 1.598263 -0.840100 14 1 0 1.121540 -0.123363 -1.825723 15 6 0 3.177913 -0.411597 1.413220 16 6 0 3.114887 -0.376550 0.069195 17 6 0 3.977953 0.769781 1.867799 18 1 0 2.758994 -1.128378 2.119019 19 6 0 3.855919 0.834326 -0.402848 20 1 0 2.579395 -1.025818 -0.632119 21 8 0 4.370849 1.501127 0.727642 22 8 0 4.332694 1.198343 2.949619 23 8 0 4.094505 1.322697 -1.491154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425125 0.000000 3 C 2.454997 1.363741 0.000000 4 C 2.363431 1.781718 1.479750 0.000000 5 C 1.789778 2.401069 2.740843 1.746176 0.000000 6 C 1.337401 2.421532 2.891862 2.637320 1.477991 7 H 1.100002 2.166447 3.412732 3.321690 2.605528 8 H 2.184183 1.100002 2.110269 2.540723 3.289372 9 H 3.444966 2.138973 1.100000 2.141036 3.704177 10 H 2.658424 1.748366 1.830223 1.112771 2.475373 11 H 3.320709 2.892753 2.336823 1.113001 2.144418 12 H 2.870006 3.396159 3.407905 2.271828 1.116891 13 H 1.815717 2.776936 3.526641 2.581467 1.112463 14 H 2.150556 3.436331 3.984458 3.674636 2.223188 15 C 3.518667 3.203982 2.200000 2.674888 3.195672 16 C 3.154273 3.415657 2.892416 2.989974 2.701258 17 C 4.477401 4.076482 2.948055 2.891050 3.604821 18 H 3.672360 3.060738 1.965050 2.997517 3.810181 19 C 3.980265 4.346137 3.819394 3.361464 2.827038 20 H 2.860697 3.451491 3.297241 3.514250 2.872372 21 O 4.693453 4.673388 3.833376 3.313909 3.409292 22 O 5.391726 4.748613 3.495198 3.470706 4.523561 23 O 4.566167 5.195517 4.873393 4.219513 3.268839 6 7 8 9 10 6 C 0.000000 7 H 2.108224 0.000000 8 H 3.397174 2.476570 0.000000 9 H 3.988966 4.302059 2.423734 0.000000 10 H 3.366689 3.372185 1.986703 2.090529 0.000000 11 H 3.275047 4.280075 3.613466 2.767923 1.860730 12 H 2.190396 3.671776 4.311581 4.291986 3.148110 13 H 1.823786 2.142213 3.431100 4.465324 2.955884 14 H 1.100000 2.486325 4.325881 5.083085 4.385003 15 C 3.015483 4.589679 4.189333 2.815559 3.621020 16 C 2.199999 4.144961 4.505858 3.793762 4.037448 17 C 3.949274 5.576313 4.992037 3.273385 3.834216 18 H 3.491054 4.673819 3.884290 2.333712 3.702335 19 C 2.889543 4.940407 5.426268 4.644913 4.470305 20 H 1.807961 3.671438 4.505669 4.297011 4.454020 21 O 3.874652 5.737850 5.668730 4.378392 4.359064 22 O 5.039092 6.482020 5.508211 3.442196 4.195131 23 O 3.349614 5.379587 6.260285 5.752361 5.285646 11 12 13 14 15 11 H 0.000000 12 H 2.094601 0.000000 13 H 3.064623 1.867795 0.000000 14 H 4.199771 2.666875 2.185175 0.000000 15 C 2.825692 3.280879 4.237165 3.847402 0.000000 16 C 3.166762 2.683721 3.632154 2.761929 1.345958 17 C 2.450812 3.303988 4.717224 4.753831 1.497451 18 H 3.388711 4.131503 4.765756 4.387744 1.089688 19 C 3.066163 2.200768 3.755261 3.227781 2.304370 20 H 3.925520 3.087548 3.544785 2.089128 2.217860 21 O 2.655010 2.709659 4.451882 4.440344 2.356189 22 O 2.879606 4.219389 5.617605 5.904431 2.507179 23 O 3.865222 2.435986 3.952963 3.322882 3.504755 16 17 18 19 20 16 C 0.000000 17 C 2.300855 0.000000 18 H 2.212167 2.269797 0.000000 19 C 1.496053 2.274840 3.378648 0.000000 20 H 1.095510 3.380788 2.758900 2.267645 0.000000 21 O 2.353012 1.410387 3.383534 1.409888 3.382855 22 O 3.501455 1.216487 2.929174 3.405710 4.566157 23 O 2.506348 3.406151 4.563409 1.216486 2.923871 21 22 23 21 O 0.000000 22 O 2.242836 0.000000 23 O 2.243047 4.448895 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 2.521439 0.522364 0.174542 2 6 0 2.398809 -0.896350 0.118030 3 6 0 1.220263 -1.555018 0.310322 4 6 0 0.995583 -0.865375 -0.979474 5 6 0 1.186792 0.870249 -0.966071 6 6 0 1.476978 1.323688 0.410389 7 1 0 3.535949 0.947229 0.158344 8 1 0 3.290463 -1.504009 -0.095765 9 1 0 1.173224 -2.647770 0.193362 10 1 0 1.810214 -1.481805 -1.420664 11 1 0 0.069611 -0.848081 -1.596765 12 1 0 0.211738 1.229910 -1.375166 13 1 0 2.064052 1.461111 -1.310847 14 1 0 1.569327 2.403719 0.597484 15 6 0 -0.632958 -0.704654 1.136431 16 6 0 -0.476539 0.632126 1.148976 17 6 0 -1.675248 -1.036887 0.113879 18 1 0 -0.139706 -1.476573 1.726569 19 6 0 -1.396777 1.220807 0.126826 20 1 0 0.224123 1.258195 1.712228 21 8 0 -2.113030 0.166865 -0.476476 22 8 0 -2.185678 -2.066592 -0.284883 23 8 0 -1.641174 2.348772 -0.257627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3136072 0.8617103 0.6209714 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 427.4041813592 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= 0.106D+01 DiagD=T ESCF= 40.348655 Diff= 0.360D+02 RMSDP= 0.188D+00. It= 2 PL= 0.970D-01 DiagD=T ESCF= 12.328734 Diff=-0.280D+02 RMSDP= 0.926D-02. It= 3 PL= 0.368D-01 DiagD=F ESCF= 10.065053 Diff=-0.226D+01 RMSDP= 0.648D-02. It= 4 PL= 0.633D-02 DiagD=F ESCF= 9.396367 Diff=-0.669D+00 RMSDP= 0.141D-02. It= 5 PL= 0.476D-02 DiagD=F ESCF= 9.591430 Diff= 0.195D+00 RMSDP= 0.975D-03. It= 6 PL= 0.321D-02 DiagD=F ESCF= 9.577250 Diff=-0.142D-01 RMSDP= 0.180D-02. It= 7 PL= 0.197D-02 DiagD=F ESCF= 9.545373 Diff=-0.319D-01 RMSDP= 0.421D-03. It= 8 PL= 0.114D-02 DiagD=F ESCF= 9.559054 Diff= 0.137D-01 RMSDP= 0.312D-03. 3-point extrapolation. It= 9 PL= 0.996D-03 DiagD=F ESCF= 9.557684 Diff=-0.137D-02 RMSDP= 0.123D-02. It= 10 PL= 0.523D-02 DiagD=F ESCF= 9.557354 Diff=-0.330D-03 RMSDP= 0.313D-03. It= 11 PL= 0.111D-02 DiagD=F ESCF= 9.558103 Diff= 0.749D-03 RMSDP= 0.275D-03. It= 12 PL= 0.886D-03 DiagD=F ESCF= 9.557058 Diff=-0.104D-02 RMSDP= 0.959D-03. It= 13 PL= 0.517D-03 DiagD=F ESCF= 9.549553 Diff=-0.751D-02 RMSDP= 0.697D-04. It= 14 PL= 0.148D-03 DiagD=F ESCF= 9.555082 Diff= 0.553D-02 RMSDP= 0.301D-04. It= 15 PL= 0.913D-04 DiagD=F ESCF= 9.555068 Diff=-0.137D-04 RMSDP= 0.384D-04. It= 16 PL= 0.722D-04 DiagD=F ESCF= 9.555051 Diff=-0.166D-04 RMSDP= 0.164D-04. 4-point extrapolation. It= 17 PL= 0.536D-04 DiagD=F ESCF= 9.555053 Diff= 0.113D-05 RMSDP= 0.128D-04. It= 18 PL= 0.129D-03 DiagD=F ESCF= 9.555042 Diff=-0.107D-04 RMSDP= 0.571D-04. It= 19 PL= 0.117D-04 DiagD=F ESCF= 9.555016 Diff=-0.262D-04 RMSDP= 0.338D-05. It= 20 PL= 0.309D-04 DiagD=F ESCF= 9.555047 Diff= 0.311D-04 RMSDP= 0.447D-05. It= 21 PL= 0.165D-04 DiagD=F ESCF= 9.555047 Diff=-0.264D-06 RMSDP= 0.812D-05. It= 22 PL= 0.114D-04 DiagD=F ESCF= 9.555046 Diff=-0.625D-06 RMSDP= 0.205D-05. It= 23 PL= 0.630D-05 DiagD=F ESCF= 9.555046 Diff= 0.243D-06 RMSDP= 0.148D-05. 3-point extrapolation. It= 24 PL= 0.514D-05 DiagD=F ESCF= 9.555046 Diff=-0.308D-07 RMSDP= 0.545D-05. It= 25 PL= 0.267D-04 DiagD=F ESCF= 9.555046 Diff=-0.827D-08 RMSDP= 0.149D-05. It= 26 PL= 0.626D-05 DiagD=F ESCF= 9.555046 Diff= 0.185D-07 RMSDP= 0.131D-05. It= 27 PL= 0.457D-05 DiagD=F ESCF= 9.555046 Diff=-0.236D-07 RMSDP= 0.445D-05. It= 28 PL= 0.262D-05 DiagD=F ESCF= 9.555046 Diff=-0.162D-06 RMSDP= 0.318D-06. 4-point extrapolation. It= 29 PL= 0.748D-06 DiagD=F ESCF= 9.555046 Diff= 0.119D-06 RMSDP= 0.141D-06. It= 30 PL= 0.311D-06 DiagD=F ESCF= 9.555046 Diff= 0.566D-08 RMSDP= 0.151D-06. It= 31 PL= 0.356D-06 DiagD=F ESCF= 9.555046 Diff=-0.610D-08 RMSDP= 0.881D-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= 68 J= 57 Difference= 1.6658466319D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.3782990825D-04 Energy= 0.351148354630 NIter= 32. Dipole moment= 2.357059 -0.143454 0.549768 ********************************************************************** 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 -- -1.60344 -1.52795 -1.44847 -1.37592 -1.30197 Alpha occ. eigenvalues -- -1.26021 -1.04925 -0.97532 -0.88816 -0.84075 Alpha occ. eigenvalues -- -0.82269 -0.81281 -0.69281 -0.68770 -0.67910 Alpha occ. eigenvalues -- -0.65811 -0.62812 -0.60151 -0.59172 -0.56365 Alpha occ. eigenvalues -- -0.55564 -0.55031 -0.54307 -0.52914 -0.49185 Alpha occ. eigenvalues -- -0.48483 -0.45897 -0.45531 -0.44405 -0.43295 Alpha occ. eigenvalues -- -0.42515 -0.42057 -0.33872 -0.31674 Alpha virt. eigenvalues -- -0.05087 -0.03405 0.01067 0.05347 0.05942 Alpha virt. eigenvalues -- 0.06510 0.07713 0.08828 0.10050 0.10431 Alpha virt. eigenvalues -- 0.11823 0.12278 0.12530 0.13302 0.13772 Alpha virt. eigenvalues -- 0.14238 0.14662 0.15004 0.15195 0.15367 Alpha virt. eigenvalues -- 0.15605 0.16024 0.16125 0.17258 0.17385 Alpha virt. eigenvalues -- 0.19680 0.22648 0.22891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079943 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.231259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144573 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149522 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199999 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873436 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.930314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890149 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.905837 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836035 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.127379 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.192654 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680323 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.794011 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.674149 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.787549 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268840 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.251326 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260202 Mulliken atomic charges: 1 1 C -0.134706 2 C -0.079943 3 C -0.231259 4 C -0.144573 5 C -0.149522 6 C -0.199999 7 H 0.127009 8 H 0.126564 9 H 0.159954 10 H 0.069686 11 H 0.125244 12 H 0.109851 13 H 0.094163 14 H 0.163965 15 C -0.127379 16 C -0.192654 17 C 0.319677 18 H 0.205989 19 C 0.325851 20 H 0.212451 21 O -0.268840 22 O -0.251326 23 O -0.260202 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007697 2 C 0.046621 3 C -0.071305 4 C 0.050358 5 C 0.054491 6 C -0.036034 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.078610 16 C 0.019797 17 C 0.319677 18 H 0.000000 19 C 0.325851 20 H 0.000000 21 O -0.268840 22 O -0.251326 23 O -0.260202 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.108699 2 C 0.067364 3 C -0.418969 4 C -0.000213 5 C -0.001115 6 C -0.254964 7 H 0.129427 8 H 0.126193 9 H 0.152965 10 H 0.033380 11 H 0.059828 12 H 0.044223 13 H 0.050402 14 H 0.149345 15 C -0.138402 16 C -0.340930 17 C 1.168141 18 H 0.173720 19 C 1.183034 20 H 0.187022 21 O -0.836205 22 O -0.710656 23 O -0.714416 Sum of APT charges= 0.00047 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020728 2 C 0.193557 3 C -0.266003 4 C 0.092994 5 C 0.093510 6 C -0.105618 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.035318 16 C -0.153908 17 C 1.168141 18 H 0.000000 19 C 1.183034 20 H 0.000000 21 O -0.836205 22 O -0.710656 23 O -0.714416 Sum of APT charges= 0.00047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.116118735 -0.132065602 0.052029807 2 6 -0.092315672 -0.111137186 -0.028304277 3 6 0.020083955 0.029310286 0.018278962 4 6 0.053557023 0.096548732 -0.058262094 5 6 0.080696990 0.060589342 0.035994038 6 6 0.028275541 0.016906634 -0.045427970 7 1 -0.009452482 -0.010021589 0.002558812 8 1 -0.012688531 -0.015968487 -0.003816755 9 1 0.014411764 -0.021056158 0.004165281 10 1 -0.009110223 0.073431037 -0.003977204 11 1 0.004866614 -0.008190675 0.015927830 12 1 -0.007931274 0.007526477 -0.000822974 13 1 -0.011676060 0.069859014 0.009777147 14 1 0.011426464 -0.011323861 0.000993722 15 6 -0.000416503 -0.006374630 0.036722939 16 6 0.003029454 -0.002705194 -0.038004845 17 6 -0.000715014 -0.003663674 -0.002909956 18 1 0.013450952 -0.013692470 0.002356802 19 6 0.004152458 -0.010098330 0.005446592 20 1 0.017682869 -0.016640415 -0.000926455 21 8 0.002692033 0.002587700 0.000648274 22 8 0.002476545 0.002555548 0.003179864 23 8 0.003621833 0.003623500 -0.005627538 ------------------------------------------------------------------- Cartesian Forces: Max 0.132065602 RMS 0.038789554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101725415 RMS 0.025539605 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. RFO step: Lambda= 5.74519812D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04777502 RMS(Int)= 0.01112105 Iteration 2 RMS(Cart)= 0.01314748 RMS(Int)= 0.00309589 Iteration 3 RMS(Cart)= 0.00008648 RMS(Int)= 0.00309486 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00309486 Iteration 1 RMS(Cart)= 0.00008707 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00002472 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00002543 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69310 -0.00445 0.00000 -0.06262 -0.05719 2.63590 R2 2.52732 0.09896 0.00000 0.03935 0.04160 2.56892 R3 2.07870 0.00855 0.00000 -0.01588 -0.01588 2.06282 R4 3.43121 0.08627 0.00000 0.23431 0.23364 3.66485 R5 2.57710 0.07340 0.00000 0.02337 0.02747 2.60457 R6 2.07870 0.00904 0.00000 -0.01203 -0.01203 2.06667 R7 3.30393 0.10173 0.00000 0.26844 0.26762 3.57155 R8 2.79632 0.06934 0.00000 0.02759 0.02524 2.82157 R9 2.07870 0.00236 0.00000 -0.00146 -0.00146 2.07724 R10 4.15740 -0.00927 0.00000 0.00000 0.00000 4.15740 R11 3.71341 0.01861 0.00000 0.19313 0.19301 3.90642 R12 3.29980 -0.04381 0.00000 -0.30000 -0.30569 2.99410 R13 2.10283 -0.00783 0.00000 0.02453 0.02473 2.12756 R14 2.10327 -0.00117 0.00000 -0.00776 -0.00776 2.09551 R15 2.79300 0.07850 0.00000 0.02547 0.02379 2.81679 R16 2.11062 -0.00570 0.00000 -0.00617 -0.00562 2.10500 R17 2.10225 -0.01187 0.00000 0.03388 0.03407 2.13632 R18 2.07870 0.00062 0.00000 0.00294 0.00294 2.08164 R19 4.15740 -0.00843 0.00000 0.00000 0.00000 4.15740 R20 3.41655 0.02398 0.00000 0.18306 0.18313 3.59968 R21 4.15885 0.00315 0.00000 0.01852 0.01944 4.17829 R22 2.54349 0.03361 0.00000 0.02824 0.02778 2.57127 R23 2.82977 0.00403 0.00000 0.00288 0.00292 2.83270 R24 2.05921 0.00484 0.00000 -0.00842 -0.00819 2.05102 R25 2.82713 0.00493 0.00000 0.00172 0.00103 2.82816 R26 2.07021 0.00531 0.00000 -0.01304 -0.01284 2.05737 R27 2.66525 -0.00038 0.00000 -0.00216 -0.00141 2.66383 R28 2.29883 0.00445 0.00000 0.00168 0.00168 2.30051 R29 2.66430 -0.00140 0.00000 -0.00166 -0.00124 2.66306 R30 2.29883 0.00720 0.00000 0.00205 0.00205 2.30088 A1 2.13680 -0.02207 0.00000 -0.01255 -0.01990 2.11690 A2 2.05249 0.00585 0.00000 0.03378 0.02870 2.08119 A3 2.08454 0.01725 0.00000 0.00442 -0.00068 2.08386 A4 2.15266 -0.01657 0.00000 -0.01660 -0.02196 2.13071 A5 2.08047 -0.00172 0.00000 0.02034 0.01443 2.09489 A6 2.05004 0.01831 0.00000 -0.00471 -0.01058 2.03946 A7 1.35228 0.05130 0.00000 0.13851 0.13875 1.49103 A8 2.09644 -0.00928 0.00000 0.03295 0.02039 2.11682 A9 2.20711 0.01761 0.00000 -0.00804 -0.01886 2.18825 A10 2.31916 -0.00591 0.00000 -0.10727 -0.11134 2.20782 A11 1.94315 0.01149 0.00000 0.08483 0.07655 2.01971 A12 1.59005 -0.01435 0.00000 0.00460 0.00498 1.59503 A13 2.09961 -0.01424 0.00000 0.00227 0.00000 2.09962 A14 1.96913 -0.01535 0.00000 -0.06067 -0.06610 1.90304 A15 1.65760 -0.01970 0.00000 -0.07435 -0.07555 1.58205 A16 2.02631 -0.00243 0.00000 0.02617 0.02316 2.04947 A17 1.54705 0.00670 0.00000 -0.06249 -0.06128 1.48577 A18 2.23570 -0.01261 0.00000 -0.08875 -0.09071 2.14499 A19 2.06405 -0.04623 0.00000 0.03192 0.02999 2.09404 A20 1.65080 0.03205 0.00000 0.10291 0.10043 1.75122 A21 1.97988 0.00947 0.00000 -0.01900 -0.02085 1.95903 A22 1.91090 -0.00038 0.00000 0.04692 0.04484 1.95575 A23 1.79432 0.00729 0.00000 0.07974 0.08157 1.87589 A24 2.22925 -0.07424 0.00000 -0.01601 -0.01659 2.21266 A25 1.99734 0.00870 0.00000 -0.02685 -0.03072 1.96663 A26 1.54165 0.01585 0.00000 -0.05352 -0.05336 1.48829 A27 1.98655 0.04556 0.00000 -0.04928 -0.05086 1.93569 A28 1.37482 0.04861 0.00000 0.13589 0.13531 1.51013 A29 2.15642 -0.01482 0.00000 0.00193 -0.00503 2.15139 A30 2.17041 0.01414 0.00000 -0.00740 -0.01419 2.15622 A31 2.27373 -0.00535 0.00000 -0.08723 -0.09044 2.18328 A32 2.06702 0.00568 0.00000 0.04801 0.04231 2.10933 A33 1.61269 -0.01672 0.00000 -0.01726 -0.01604 1.59664 A34 2.12166 -0.01578 0.00000 -0.01493 -0.01626 2.10540 A35 1.90296 -0.01194 0.00000 -0.05515 -0.05782 1.84513 A36 1.54206 -0.01563 0.00000 -0.05932 -0.05958 1.48248 A37 1.96791 -0.00905 0.00000 -0.02974 -0.03058 1.93733 A38 1.86450 -0.00145 0.00000 -0.01062 -0.01349 1.85101 A39 1.81744 0.00548 0.00000 -0.01514 -0.01423 1.80321 A40 1.88347 -0.00793 0.00000 -0.00477 -0.00465 1.87882 A41 2.27300 0.00037 0.00000 0.00542 0.00437 2.27738 A42 2.12670 0.00752 0.00000 -0.00094 -0.00341 2.12329 A43 1.99574 -0.00568 0.00000 -0.02035 -0.02240 1.97334 A44 1.76515 0.00887 0.00000 -0.00342 -0.00340 1.76174 A45 1.88910 -0.00547 0.00000 -0.00656 -0.00608 1.88301 A46 2.27406 0.00005 0.00000 0.00219 0.00131 2.27537 A47 2.11743 0.00646 0.00000 0.00981 0.00736 2.12480 A48 1.88864 0.00696 0.00000 0.00420 0.00380 1.89244 A49 2.35138 -0.00158 0.00000 -0.00001 0.00019 2.35157 A50 2.04316 -0.00538 0.00000 -0.00419 -0.00400 2.03916 A51 1.58914 0.00865 0.00000 0.00867 0.00788 1.59703 A52 1.65325 -0.00950 0.00000 -0.00714 -0.00610 1.64714 A53 1.49805 0.00322 0.00000 -0.01176 -0.01176 1.48629 A54 1.88673 0.00533 0.00000 0.00561 0.00543 1.89216 A55 2.35232 -0.00044 0.00000 -0.00111 -0.00105 2.35127 A56 2.04411 -0.00493 0.00000 -0.00442 -0.00436 2.03975 A57 1.87676 0.00112 0.00000 0.00149 0.00146 1.87822 D1 -0.01134 -0.00345 0.00000 0.01706 0.01692 0.00558 D2 3.12450 0.00066 0.00000 -0.18750 -0.18718 2.93732 D3 2.98270 0.00621 0.00000 0.21855 0.21827 -3.08222 D4 -1.25793 0.03249 0.00000 0.12646 0.12304 -1.13488 D5 2.98681 -0.00393 0.00000 -0.01897 -0.02151 2.96530 D6 2.03383 0.02368 0.00000 -0.08095 -0.08099 1.95283 D7 1.19782 -0.02488 0.00000 -0.12727 -0.12474 1.07308 D8 3.07543 0.01648 0.00000 0.04380 0.04742 3.12285 D9 -1.93812 -0.02886 0.00000 0.07388 0.07316 -1.86496 D10 -0.99378 -0.00208 0.00000 0.02962 0.03484 -0.95894 D11 1.11891 -0.05194 0.00000 0.03833 0.04070 1.15961 D12 -3.04829 -0.00824 0.00000 -0.04687 -0.05157 -3.09986 D13 0.22268 0.04097 0.00000 0.21413 0.20989 0.43257 D14 2.21324 0.03390 0.00000 0.19770 0.19327 2.40651 D15 -1.08990 -0.00946 0.00000 0.03531 0.03231 -1.05760 D16 -0.05460 -0.00081 0.00000 0.01564 0.01558 -0.03902 D17 -2.18459 -0.01487 0.00000 -0.02059 -0.02415 -2.20874 D18 -1.86088 0.02136 0.00000 0.05912 0.06104 -1.79985 D19 1.06696 0.00332 0.00000 -0.03839 -0.04446 1.02250 D20 -3.08292 0.01203 0.00000 0.03890 0.04135 -3.04157 D21 3.07019 0.01741 0.00000 0.07644 0.07062 3.14081 D22 1.38667 0.00232 0.00000 -0.01960 -0.01798 1.36869 D23 -0.68372 -0.00631 0.00000 -0.11393 -0.11070 -0.79443 D24 -0.18986 -0.03767 0.00000 -0.18475 -0.18123 -0.37109 D25 -2.21532 -0.03402 0.00000 -0.16599 -0.16259 -2.37791 D26 1.17200 0.00844 0.00000 -0.03071 -0.02795 1.14405 D27 -0.04585 0.01118 0.00000 0.09085 0.09200 0.04615 D28 -1.93535 0.00546 0.00000 0.08474 0.08613 -1.84921 D29 -0.01814 -0.00146 0.00000 -0.00841 -0.00823 -0.02638 D30 1.93414 0.00294 0.00000 -0.02757 -0.02767 1.90647 D31 -1.96348 -0.00347 0.00000 0.01602 0.01612 -1.94736 D32 -1.96982 -0.00075 0.00000 0.02612 0.02856 -1.94126 D33 1.17030 0.00220 0.00000 0.02434 0.02538 1.19568 D34 0.00719 -0.00314 0.00000 0.00519 0.00516 0.01235 D35 0.45088 0.00422 0.00000 -0.02301 -0.02542 0.42546 D36 2.11447 -0.00268 0.00000 -0.02739 -0.02894 2.08553 D37 -1.65191 0.00855 0.00000 0.00455 0.00401 -1.64790 D38 0.00027 0.00408 0.00000 -0.00501 -0.00480 -0.00454 D39 -3.14015 0.00173 0.00000 -0.00359 -0.00228 3.14076 D40 1.61030 0.00288 0.00000 0.01039 0.00953 1.61983 D41 -0.00689 -0.00364 0.00000 0.00305 0.00272 -0.00418 Item Value Threshold Converged? Maximum Force 0.101725 0.000450 NO RMS Force 0.025717 0.000300 NO Maximum Displacement 0.211909 0.001800 NO RMS Displacement 0.052877 0.001200 NO Predicted change in Energy=-1.272491D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054975 -0.110811 0.013192 2 6 0 -0.036453 -0.110867 1.407928 3 6 0 1.125734 0.077233 2.124584 4 6 0 1.179190 1.412517 1.458602 5 6 0 1.127022 1.440963 -0.124693 6 6 0 1.083096 0.069960 -0.708002 7 1 0 -1.009458 -0.208174 -0.507448 8 1 0 -0.974854 -0.065410 1.967729 9 1 0 1.122519 0.092125 3.223707 10 1 0 0.252723 1.640748 2.056204 11 1 0 1.989751 2.146133 1.644203 12 1 0 2.003978 2.030075 -0.477837 13 1 0 0.219885 1.642633 -0.768465 14 1 0 1.138611 -0.082502 -1.797544 15 6 0 3.150715 -0.415090 1.419555 16 6 0 3.094092 -0.383231 0.060449 17 6 0 3.967448 0.759138 1.868032 18 1 0 2.784604 -1.156219 2.122889 19 6 0 3.853221 0.820328 -0.403199 20 1 0 2.613284 -1.062569 -0.641421 21 8 0 4.369970 1.483565 0.727739 22 8 0 4.327675 1.189839 2.948188 23 8 0 4.096822 1.313517 -1.489434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394860 0.000000 3 C 2.426399 1.378280 0.000000 4 C 2.435755 1.949629 1.493109 0.000000 5 C 1.955538 2.471998 2.630401 1.584410 0.000000 6 C 1.359413 2.400677 2.832917 2.550660 1.490580 7 H 1.091597 2.150552 3.401190 3.358895 2.725931 8 H 2.160661 1.093636 2.111260 2.661463 3.326450 9 H 3.425651 2.163671 1.099229 2.205050 3.609871 10 H 2.708604 1.889983 1.792038 1.125859 2.358097 11 H 3.454691 3.042264 2.292954 1.108895 2.090588 12 H 3.010612 3.507577 3.370090 2.193502 1.113919 13 H 1.939355 2.806628 3.411858 2.435785 1.130491 14 H 2.168919 3.414181 3.925401 3.583185 2.262633 15 C 3.513815 3.201676 2.200000 2.688603 3.150393 16 C 3.161181 3.419092 2.889137 2.974288 2.689112 17 C 4.514104 4.123084 2.933625 2.892909 3.536080 18 H 3.688754 3.092295 2.067186 3.101135 3.813733 19 C 4.039108 4.390543 3.792238 3.311712 2.809790 20 H 2.907571 3.482337 3.341069 3.548630 2.956968 21 O 4.757389 4.735127 3.801843 3.274184 3.353382 22 O 5.432634 4.807270 3.488358 3.490188 4.444080 23 O 4.639398 5.244763 4.839101 4.148891 3.270853 6 7 8 9 10 6 C 0.000000 7 H 2.120463 0.000000 8 H 3.378316 2.479532 0.000000 9 H 3.931970 4.307786 2.449749 0.000000 10 H 3.285989 3.403516 2.103746 2.125521 0.000000 11 H 3.265790 4.378083 3.712745 2.732375 1.855377 12 H 2.177854 3.753855 4.386946 4.270135 3.104808 13 H 1.795017 2.237163 3.439705 4.376787 2.824861 14 H 1.101557 2.508853 4.317905 5.024313 4.313439 15 C 3.006131 4.589466 4.176493 2.761488 3.609730 16 C 2.200000 4.146356 4.505002 3.757561 4.019067 17 C 3.928156 5.598946 5.011603 3.221240 3.822542 18 H 3.523150 4.713000 3.917584 2.352167 3.773313 19 C 2.886096 4.971351 5.451251 4.597985 4.436816 20 H 1.904870 3.724540 4.547166 4.300571 4.489694 21 O 3.855278 5.772860 5.701231 4.325725 4.329116 22 O 5.014893 6.510058 5.536584 3.399105 4.195735 23 O 3.352553 5.417928 6.290892 5.705435 5.239821 11 12 13 14 15 11 H 0.000000 12 H 2.125259 0.000000 13 H 3.034288 1.848665 0.000000 14 H 4.187705 2.636943 2.208879 0.000000 15 C 2.821022 3.300597 4.196597 3.809056 0.000000 16 C 3.182062 2.702248 3.612794 2.714126 1.360658 17 C 2.425931 3.312643 4.666467 4.706074 1.498998 18 H 3.430227 4.186362 4.771926 4.385425 1.085351 19 C 3.069549 2.211054 3.743091 3.182516 2.311321 20 H 3.988563 3.156337 3.614224 2.114667 2.226136 21 O 2.635212 2.711090 4.414423 4.389909 2.360102 22 O 2.842668 4.224123 5.558100 5.857555 2.509532 23 O 3.866869 2.432444 3.957114 3.285546 3.513605 16 17 18 19 20 16 C 0.000000 17 C 2.309787 0.000000 18 H 2.224174 2.265538 0.000000 19 C 1.496596 2.274925 3.380799 0.000000 20 H 1.088714 3.383745 2.771196 2.267046 0.000000 21 O 2.357556 1.409641 3.380575 1.409232 3.382802 22 O 3.512167 1.217375 2.926803 3.404914 4.571408 23 O 2.507301 3.405386 4.568412 1.217573 2.926739 21 22 23 21 O 0.000000 22 O 2.240191 0.000000 23 O 2.240398 4.445344 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 2.570778 0.512392 0.256243 2 6 0 2.456070 -0.876622 0.200416 3 6 0 1.232839 -1.511455 0.219106 4 6 0 0.962804 -0.770139 -1.048532 5 6 0 1.117862 0.806392 -1.019190 6 6 0 1.472170 1.308800 0.338706 7 1 0 3.559401 0.969238 0.182088 8 1 0 3.325904 -1.487723 -0.056457 9 1 0 1.156908 -2.606293 0.156916 10 1 0 1.782229 -1.408027 -1.483503 11 1 0 0.012375 -0.866162 -1.611660 12 1 0 0.168385 1.243219 -1.404537 13 1 0 2.009619 1.405428 -1.371236 14 1 0 1.523486 2.389530 0.545628 15 6 0 -0.601108 -0.716013 1.137752 16 6 0 -0.457897 0.636998 1.153278 17 6 0 -1.662859 -1.049134 0.133406 18 1 0 -0.145361 -1.480019 1.759506 19 6 0 -1.405939 1.211192 0.147635 20 1 0 0.195124 1.270169 1.751572 21 8 0 -2.120642 0.151612 -0.446018 22 8 0 -2.175037 -2.080340 -0.261931 23 8 0 -1.666370 2.335749 -0.239704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259332 0.8520954 0.6226339 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 426.9395104995 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= 20.710148 Diff= 0.164D+02 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 7.281806 Diff=-0.134D+02 RMSDP= 0.550D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 6.324851 Diff=-0.957D+00 RMSDP= 0.290D-02. It= 4 PL= 0.466D-02 DiagD=F ESCF= 6.149504 Diff=-0.175D+00 RMSDP= 0.551D-03. It= 5 PL= 0.254D-02 DiagD=F ESCF= 6.196418 Diff= 0.469D-01 RMSDP= 0.348D-03. It= 6 PL= 0.202D-02 DiagD=F ESCF= 6.194381 Diff=-0.204D-02 RMSDP= 0.635D-03. It= 7 PL= 0.559D-03 DiagD=F ESCF= 6.190267 Diff=-0.411D-02 RMSDP= 0.116D-03. It= 8 PL= 0.482D-03 DiagD=F ESCF= 6.192281 Diff= 0.201D-02 RMSDP= 0.943D-04. 3-point extrapolation. It= 9 PL= 0.363D-03 DiagD=F ESCF= 6.192150 Diff=-0.131D-03 RMSDP= 0.298D-03. It= 10 PL= 0.154D-02 DiagD=F ESCF= 6.192111 Diff=-0.391D-04 RMSDP= 0.103D-03. It= 11 PL= 0.396D-03 DiagD=F ESCF= 6.192196 Diff= 0.847D-04 RMSDP= 0.833D-04. It= 12 PL= 0.301D-03 DiagD=F ESCF= 6.192093 Diff=-0.102D-03 RMSDP= 0.308D-03. It= 13 PL= 0.519D-04 DiagD=F ESCF= 6.191300 Diff=-0.794D-03 RMSDP= 0.133D-04. It= 14 PL= 0.473D-04 DiagD=F ESCF= 6.191890 Diff= 0.590D-03 RMSDP= 0.113D-04. It= 15 PL= 0.343D-04 DiagD=F ESCF= 6.191888 Diff=-0.187D-05 RMSDP= 0.229D-04. It= 16 PL= 0.183D-04 DiagD=F ESCF= 6.191883 Diff=-0.516D-05 RMSDP= 0.502D-05. 4-point extrapolation. It= 17 PL= 0.146D-04 DiagD=F ESCF= 6.191885 Diff= 0.218D-05 RMSDP= 0.415D-05. It= 18 PL= 0.235D-04 DiagD=F ESCF= 6.191885 Diff=-0.295D-06 RMSDP= 0.205D-04. It= 19 PL= 0.382D-05 DiagD=F ESCF= 6.191881 Diff=-0.398D-05 RMSDP= 0.998D-06. It= 20 PL= 0.228D-05 DiagD=F ESCF= 6.191884 Diff= 0.352D-05 RMSDP= 0.793D-06. It= 21 PL= 0.223D-05 DiagD=F ESCF= 6.191884 Diff=-0.932D-08 RMSDP= 0.162D-05. It= 22 PL= 0.124D-05 DiagD=F ESCF= 6.191884 Diff=-0.257D-07 RMSDP= 0.349D-06. It= 23 PL= 0.106D-05 DiagD=F ESCF= 6.191884 Diff= 0.111D-07 RMSDP= 0.288D-06. 3-point extrapolation. It= 24 PL= 0.815D-06 DiagD=F ESCF= 6.191884 Diff=-0.120D-08 RMSDP= 0.101D-05. It= 25 PL= 0.376D-05 DiagD=F ESCF= 6.191884 Diff=-0.333D-09 RMSDP= 0.310D-06. It= 26 PL= 0.855D-06 DiagD=F ESCF= 6.191884 Diff= 0.666D-09 RMSDP= 0.253D-06. It= 27 PL= 0.715D-06 DiagD=F ESCF= 6.191884 Diff=-0.102D-08 RMSDP= 0.113D-05. It= 28 PL= 0.151D-06 DiagD=F ESCF= 6.191884 Diff=-0.104D-07 RMSDP= 0.286D-07. Energy= 0.227552005503 NIter= 29. Dipole moment= 2.223921 -0.137835 0.621958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081950496 -0.110869148 0.030274984 2 6 -0.067685079 -0.093126910 -0.011658121 3 6 0.018651953 0.029485480 0.003089358 4 6 0.040891357 0.074800803 -0.025535265 5 6 0.057626958 0.043452286 0.005900252 6 6 0.020859441 0.020517869 -0.024851888 7 1 -0.010160523 -0.014595923 -0.002122501 8 1 -0.012289889 -0.020000786 0.001312057 9 1 0.013359402 -0.013520733 0.000312838 10 1 -0.005805884 0.063337516 -0.011227242 11 1 0.006153686 -0.002561289 0.014509085 12 1 -0.003570638 0.009477363 -0.000683200 13 1 -0.005765597 0.060584431 0.016978080 14 1 0.009786773 -0.005539778 0.003470333 15 6 -0.010292132 -0.000962582 0.032707851 16 6 -0.005396668 0.000285469 -0.032550680 17 6 -0.001979301 -0.004285257 -0.002556924 18 1 0.011738627 -0.013894446 0.002436198 19 6 0.002727049 -0.009181040 0.004124407 20 1 0.016227806 -0.017284073 -0.002276940 21 8 0.002035015 0.000521007 0.000425094 22 8 0.001673352 0.001322630 0.002146460 23 8 0.003164788 0.002037109 -0.004224236 ------------------------------------------------------------------- Cartesian Forces: Max 0.110869148 RMS 0.030078514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085920630 RMS 0.020930753 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1254173E-01 0.2934756E-01 0.4273518 Update second derivatives using D2CorL and points 1 2 Trust test= 9.71D-01 RLast= 8.67D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.370 Quartic linear search produced a step of 0.49338. Iteration 1 RMS(Cart)= 0.02607857 RMS(Int)= 0.00242165 Iteration 2 RMS(Cart)= 0.00097030 RMS(Int)= 0.00225267 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00225267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00225267 Iteration 1 RMS(Cart)= 0.00006950 RMS(Int)= 0.00001972 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00002189 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 0.00604 -0.02822 0.00000 -0.02420 2.61170 R2 2.56892 0.07480 0.02052 0.00000 0.02224 2.59116 R3 2.06282 0.01120 -0.00784 0.00000 -0.00784 2.05498 R4 3.66485 0.07332 0.11528 0.00000 0.11474 3.77960 R5 2.60457 0.05807 0.01355 0.00000 0.01655 2.62112 R6 2.06667 0.01039 -0.00594 0.00000 -0.00594 2.06074 R7 3.57155 0.08592 0.13204 0.00000 0.13134 3.70289 R8 2.82157 0.05137 0.01245 0.00000 0.01067 2.83223 R9 2.07724 0.00009 -0.00072 0.00000 -0.00072 2.07652 R10 4.15740 -0.01466 0.00000 0.00000 0.00000 4.15740 R11 3.90642 0.01727 0.09523 0.00000 0.09511 4.00152 R12 2.99410 -0.02521 -0.15082 0.00000 -0.15495 2.83915 R13 2.12756 -0.00931 0.01220 0.00000 0.01236 2.13992 R14 2.09551 0.00523 -0.00383 0.00000 -0.00383 2.09168 R15 2.81679 0.06035 0.01174 0.00000 0.01057 2.82736 R16 2.10500 0.00007 -0.00277 0.00000 -0.00236 2.10265 R17 2.13632 -0.01455 0.01681 0.00000 0.01694 2.15326 R18 2.08164 -0.00217 0.00145 0.00000 0.00145 2.08309 R19 4.15740 -0.01126 0.00000 0.00000 0.00000 4.15740 R20 3.59968 0.02317 0.09035 0.00000 0.09037 3.69005 R21 4.17829 0.00563 0.00959 0.00000 0.01031 4.18860 R22 2.57127 0.02672 0.01371 0.00000 0.01316 2.58443 R23 2.83270 0.00052 0.00144 0.00000 0.00143 2.83413 R24 2.05102 0.00433 -0.00404 0.00000 -0.00392 2.04710 R25 2.82816 0.00194 0.00051 0.00000 -0.00003 2.82813 R26 2.05737 0.00541 -0.00634 0.00000 -0.00625 2.05112 R27 2.66383 -0.00061 -0.00070 0.00000 -0.00005 2.66378 R28 2.30051 0.00287 0.00083 0.00000 0.00083 2.30133 R29 2.66306 -0.00218 -0.00061 0.00000 -0.00020 2.66286 R30 2.30088 0.00523 0.00101 0.00000 0.00101 2.30189 A1 2.11690 -0.01892 -0.00982 0.00000 -0.01501 2.10188 A2 2.08119 0.00498 0.01416 0.00000 0.01038 2.09156 A3 2.08386 0.01390 -0.00034 0.00000 -0.00415 2.07971 A4 2.13071 -0.01331 -0.01083 0.00000 -0.01471 2.11599 A5 2.09489 -0.00029 0.00712 0.00000 0.00271 2.09760 A6 2.03946 0.01538 -0.00522 0.00000 -0.00956 2.02991 A7 1.49103 0.04189 0.06846 0.00000 0.06873 1.55975 A8 2.11682 -0.00907 0.01006 0.00000 0.00103 2.11785 A9 2.18825 0.00732 -0.00931 0.00000 -0.01686 2.17139 A10 2.20782 -0.01016 -0.05493 0.00000 -0.05718 2.15064 A11 2.01971 0.00164 0.03777 0.00000 0.03172 2.05143 A12 1.59503 -0.00908 0.00246 0.00000 0.00290 1.59793 A13 2.09962 -0.00951 0.00000 0.00000 -0.00132 2.09830 A14 1.90304 -0.01275 -0.03261 0.00000 -0.03620 1.86683 A15 1.58205 -0.01467 -0.03728 0.00000 -0.03788 1.54417 A16 2.04947 -0.00489 0.01143 0.00000 0.00917 2.05864 A17 1.48577 0.00787 -0.03023 0.00000 -0.02915 1.45661 A18 2.14499 -0.00753 -0.04476 0.00000 -0.04593 2.09906 A19 2.09404 -0.04329 0.01480 0.00000 0.01340 2.10744 A20 1.75122 0.02914 0.04955 0.00000 0.04800 1.79922 A21 1.95903 0.00772 -0.01029 0.00000 -0.01141 1.94762 A22 1.95575 -0.00164 0.02212 0.00000 0.02053 1.97627 A23 1.87589 0.00737 0.04024 0.00000 0.04148 1.91736 A24 2.21266 -0.06456 -0.00819 0.00000 -0.00857 2.20408 A25 1.96663 0.00545 -0.01515 0.00000 -0.01793 1.94870 A26 1.48829 0.01413 -0.02633 0.00000 -0.02608 1.46221 A27 1.93569 0.04265 -0.02510 0.00000 -0.02626 1.90943 A28 1.51013 0.03891 0.06676 0.00000 0.06652 1.57666 A29 2.15139 -0.01212 -0.00248 0.00000 -0.00757 2.14382 A30 2.15622 0.00731 -0.00700 0.00000 -0.01189 2.14433 A31 2.18328 -0.00822 -0.04462 0.00000 -0.04651 2.13677 A32 2.10933 -0.00176 0.02088 0.00000 0.01646 2.12579 A33 1.59664 -0.01069 -0.00792 0.00000 -0.00694 1.58970 A34 2.10540 -0.01025 -0.00802 0.00000 -0.00881 2.09659 A35 1.84513 -0.01022 -0.02853 0.00000 -0.03040 1.81474 A36 1.48248 -0.01178 -0.02940 0.00000 -0.02954 1.45294 A37 1.93733 -0.00973 -0.01509 0.00000 -0.01563 1.92170 A38 1.85101 -0.00064 -0.00666 0.00000 -0.00880 1.84221 A39 1.80321 0.00443 -0.00702 0.00000 -0.00648 1.79673 A40 1.87882 -0.00703 -0.00230 0.00000 -0.00207 1.87675 A41 2.27738 0.00142 0.00216 0.00000 0.00124 2.27861 A42 2.12329 0.00463 -0.00168 0.00000 -0.00339 2.11991 A43 1.97334 -0.00503 -0.01105 0.00000 -0.01253 1.96081 A44 1.76174 0.00603 -0.00168 0.00000 -0.00166 1.76008 A45 1.88301 -0.00358 -0.00300 0.00000 -0.00264 1.88037 A46 2.27537 0.00073 0.00065 0.00000 -0.00010 2.27528 A47 2.12480 0.00282 0.00363 0.00000 0.00200 2.12680 A48 1.89244 0.00609 0.00188 0.00000 0.00146 1.89391 A49 2.35157 -0.00211 0.00009 0.00000 0.00030 2.35187 A50 2.03916 -0.00397 -0.00197 0.00000 -0.00177 2.03739 A51 1.59703 0.00857 0.00389 0.00000 0.00327 1.60030 A52 1.64714 -0.00664 -0.00301 0.00000 -0.00218 1.64497 A53 1.48629 0.00412 -0.00580 0.00000 -0.00580 1.48049 A54 1.89216 0.00379 0.00268 0.00000 0.00250 1.89466 A55 2.35127 -0.00056 -0.00052 0.00000 -0.00045 2.35082 A56 2.03975 -0.00320 -0.00215 0.00000 -0.00208 2.03767 A57 1.87822 0.00073 0.00072 0.00000 0.00072 1.87894 D1 0.00558 -0.00233 0.00835 0.00000 0.00810 0.01368 D2 2.93732 0.00973 -0.09235 0.00000 -0.09199 2.84533 D3 -3.08222 -0.00209 0.10769 0.00000 0.10724 -2.97497 D4 -1.13488 0.02205 0.06071 0.00000 0.05812 -1.07677 D5 2.96530 -0.00058 -0.01061 0.00000 -0.01239 2.95291 D6 1.95283 0.02154 -0.03996 0.00000 -0.03991 1.91292 D7 1.07308 -0.01565 -0.06154 0.00000 -0.05967 1.01341 D8 3.12285 0.01120 0.02340 0.00000 0.02545 -3.13489 D9 -1.86496 -0.02570 0.03609 0.00000 0.03530 -1.82966 D10 -0.95894 0.00235 0.01719 0.00000 0.02088 -0.93806 D11 1.15961 -0.04400 0.02008 0.00000 0.02198 1.18158 D12 -3.09986 -0.00957 -0.02544 0.00000 -0.02885 -3.12872 D13 0.43257 0.03526 0.10356 0.00000 0.09969 0.53226 D14 2.40651 0.02907 0.09536 0.00000 0.09150 2.49800 D15 -1.05760 -0.00944 0.01594 0.00000 0.01385 -1.04375 D16 -0.03902 -0.00080 0.00769 0.00000 0.00763 -0.03139 D17 -2.20874 -0.01182 -0.01192 0.00000 -0.01456 -2.22330 D18 -1.79985 0.01986 0.03011 0.00000 0.03132 -1.76853 D19 1.02250 -0.00090 -0.02193 0.00000 -0.02628 0.99622 D20 -3.04157 0.01098 0.02040 0.00000 0.02195 -3.01963 D21 3.14081 0.01151 0.03484 0.00000 0.03041 -3.11196 D22 1.36869 0.00200 -0.00887 0.00000 -0.00758 1.36111 D23 -0.79443 -0.00480 -0.05462 0.00000 -0.05203 -0.84646 D24 -0.37109 -0.03263 -0.08942 0.00000 -0.08647 -0.45756 D25 -2.37791 -0.02978 -0.08022 0.00000 -0.07744 -2.45535 D26 1.14405 0.00690 -0.01379 0.00000 -0.01163 1.13243 D27 0.04615 0.00977 0.04539 0.00000 0.04628 0.09243 D28 -1.84921 0.00555 0.04250 0.00000 0.04360 -1.80561 D29 -0.02638 -0.00099 -0.00406 0.00000 -0.00407 -0.03045 D30 1.90647 0.00163 -0.01365 0.00000 -0.01380 1.89267 D31 -1.94736 -0.00276 0.00796 0.00000 0.00796 -1.93940 D32 -1.94126 -0.00071 0.01409 0.00000 0.01593 -1.92533 D33 1.19568 0.00204 0.01252 0.00000 0.01330 1.20898 D34 0.01235 -0.00217 0.00255 0.00000 0.00255 0.01490 D35 0.42546 0.00218 -0.01254 0.00000 -0.01434 0.41112 D36 2.08553 -0.00173 -0.01428 0.00000 -0.01538 2.07014 D37 -1.64790 0.00639 0.00198 0.00000 0.00153 -1.64637 D38 -0.00454 0.00363 -0.00237 0.00000 -0.00223 -0.00677 D39 3.14076 0.00145 -0.00112 0.00000 -0.00014 3.14061 D40 1.61983 0.00335 0.00470 0.00000 0.00407 1.62390 D41 -0.00418 -0.00383 0.00134 0.00000 0.00111 -0.00307 Item Value Threshold Converged? Maximum Force 0.085921 0.000450 NO RMS Force 0.021032 0.000300 NO Maximum Displacement 0.103762 0.001800 NO RMS Displacement 0.026078 0.001200 NO Predicted change in Energy=-4.837439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070381 -0.165719 0.021021 2 6 0 -0.049288 -0.164435 1.402914 3 6 0 1.113857 0.116707 2.104283 4 6 0 1.188270 1.445694 1.415429 5 6 0 1.144246 1.463974 -0.086228 6 6 0 1.071373 0.097505 -0.691198 7 1 0 -1.019368 -0.234213 -0.505551 8 1 0 -0.981070 -0.096880 1.965409 9 1 0 1.134112 0.112100 3.202934 10 1 0 0.259897 1.667916 2.024584 11 1 0 2.008292 2.150923 1.650746 12 1 0 2.007793 2.042933 -0.482630 13 1 0 0.226573 1.663416 -0.731564 14 1 0 1.146710 -0.060685 -1.779509 15 6 0 3.136404 -0.417079 1.422831 16 6 0 3.083006 -0.386376 0.056595 17 6 0 3.961112 0.753383 1.869088 18 1 0 2.796099 -1.169192 2.124267 19 6 0 3.850385 0.813543 -0.402835 20 1 0 2.629043 -1.079151 -0.644895 21 8 0 4.368232 1.474860 0.728591 22 8 0 4.323216 1.185251 2.948644 23 8 0 4.096087 1.309427 -1.487970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382054 0.000000 3 C 2.412916 1.387035 0.000000 4 C 2.474920 2.030818 1.498753 0.000000 5 C 2.035368 2.508741 2.571845 1.502413 0.000000 6 C 1.371184 2.389518 2.795869 2.503828 1.496174 7 H 1.087450 2.141999 3.388957 3.374302 2.782247 8 H 2.148194 1.090496 2.110361 2.718096 3.341025 9 H 3.413584 2.171861 1.098848 2.230825 3.556157 10 H 2.735976 1.959485 1.772527 1.132399 2.297649 11 H 3.513362 3.107401 2.267982 1.106869 2.058046 12 H 3.074185 3.557996 3.346877 2.151962 1.112673 13 H 2.000076 2.823674 3.349867 2.362593 1.139457 14 H 2.175834 3.401322 3.887979 3.532497 2.278551 15 C 3.508807 3.195757 2.200000 2.695404 3.127988 16 C 3.161298 3.416592 2.885076 2.965288 2.683837 17 C 4.529132 4.140413 2.927034 2.893744 3.501847 18 H 3.694226 3.102598 2.117516 3.150428 3.814245 19 C 4.063375 4.407338 3.776216 3.285203 2.801158 20 H 2.926549 3.493377 3.359143 3.563089 2.997368 21 O 4.784709 4.759883 3.785243 3.253423 3.325377 22 O 5.449751 4.830086 3.486361 3.499495 4.403860 23 O 4.670393 5.264373 4.818771 4.111411 3.271411 6 7 8 9 10 6 C 0.000000 7 H 2.125018 0.000000 8 H 3.362717 2.475070 0.000000 9 H 3.894664 4.302356 2.459499 0.000000 10 H 3.240394 3.414117 2.158242 2.138534 0.000000 11 H 3.252544 4.416471 3.753387 2.707448 1.852008 12 H 2.169118 3.788090 4.416446 4.251449 3.079269 13 H 1.779718 2.281326 3.439580 4.325562 2.756353 14 H 1.102326 2.518924 4.307339 4.985454 4.271490 15 C 2.999711 4.585035 4.165394 2.730929 3.603277 16 C 2.200000 4.143505 4.499343 3.734450 4.007872 17 C 3.916099 5.605304 5.015713 3.190974 3.815697 18 H 3.536388 4.727359 3.929643 2.359541 3.806763 19 C 2.884228 4.982253 5.457143 4.568559 4.417457 20 H 1.952690 3.747565 4.561958 4.296474 4.503926 21 O 3.844761 5.785350 5.710965 4.294068 4.312225 22 O 5.000612 6.518401 5.544913 3.374418 4.194927 23 O 3.354474 5.432850 6.299290 5.675515 5.213723 11 12 13 14 15 11 H 0.000000 12 H 2.136108 0.000000 13 H 3.014563 1.838137 0.000000 14 H 4.171353 2.616978 2.217514 0.000000 15 C 2.814110 3.310016 4.175763 3.786936 0.000000 16 C 3.183428 2.710791 3.603062 2.688233 1.367624 17 C 2.411285 3.317977 4.640941 4.679298 1.499756 18 H 3.445000 4.211305 4.773040 4.380495 1.083279 19 C 3.065793 2.216510 3.736625 3.157430 2.314575 20 H 4.011069 3.187427 3.647061 2.126483 2.229629 21 O 2.622356 2.713197 4.395561 4.361957 2.361949 22 O 2.824169 4.227345 5.527663 5.830779 2.510794 23 O 3.862454 2.430991 3.958611 3.265123 3.517752 16 17 18 19 20 16 C 0.000000 17 C 2.314142 0.000000 18 H 2.229436 2.262447 0.000000 19 C 1.496581 2.275415 3.380681 0.000000 20 H 1.085407 3.384184 2.775657 2.265516 0.000000 21 O 2.359573 1.409613 3.377947 1.409124 3.381452 22 O 3.517397 1.217814 2.924908 3.405018 4.572883 23 O 2.507542 3.405473 4.569659 1.218109 2.927166 21 22 23 21 O 0.000000 22 O 2.239316 0.000000 23 O 2.239325 4.444160 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 2.592298 0.506441 0.295997 2 6 0 2.478481 -0.869779 0.239979 3 6 0 1.238057 -1.486819 0.173078 4 6 0 0.943839 -0.722092 -1.081868 5 6 0 1.084175 0.773287 -1.044555 6 6 0 1.471466 1.296275 0.302674 7 1 0 3.568841 0.973291 0.191299 8 1 0 3.337541 -1.479992 -0.040800 9 1 0 1.145297 -2.581074 0.134759 10 1 0 1.765258 -1.370032 -1.515196 11 1 0 -0.015418 -0.870622 -1.613775 12 1 0 0.150326 1.249942 -1.417069 13 1 0 1.984109 1.375195 -1.399784 14 1 0 1.502931 2.376645 0.519313 15 6 0 -0.584903 -0.721575 1.138076 16 6 0 -0.447017 0.638968 1.155534 17 6 0 -1.656686 -1.054267 0.143156 18 1 0 -0.147969 -1.482003 1.773948 19 6 0 -1.407801 1.207442 0.158796 20 1 0 0.183382 1.273803 1.770098 21 8 0 -2.123204 0.145942 -0.430313 22 8 0 -2.170171 -2.085706 -0.251226 23 8 0 -1.674844 2.330710 -0.229462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3319457 0.8483138 0.6242621 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 427.0000123881 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= 19.075194 Diff= 0.147D+02 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 5.967885 Diff=-0.131D+02 RMSDP= 0.524D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 5.064687 Diff=-0.903D+00 RMSDP= 0.251D-02. It= 4 PL= 0.296D-02 DiagD=F ESCF= 4.919276 Diff=-0.145D+00 RMSDP= 0.329D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= 4.960688 Diff= 0.414D-01 RMSDP= 0.145D-03. It= 6 PL= 0.609D-03 DiagD=F ESCF= 4.960206 Diff=-0.482D-03 RMSDP= 0.156D-03. It= 7 PL= 0.179D-03 DiagD=F ESCF= 4.959865 Diff=-0.341D-03 RMSDP= 0.261D-04. It= 8 PL= 0.178D-03 DiagD=F ESCF= 4.960013 Diff= 0.148D-03 RMSDP= 0.199D-04. It= 9 PL= 0.122D-03 DiagD=F ESCF= 4.960007 Diff=-0.597D-05 RMSDP= 0.514D-04. It= 10 PL= 0.266D-04 DiagD=F ESCF= 4.959982 Diff=-0.243D-04 RMSDP= 0.629D-05. It= 11 PL= 0.184D-04 DiagD=F ESCF= 4.959997 Diff= 0.145D-04 RMSDP= 0.513D-05. It= 12 PL= 0.163D-04 DiagD=F ESCF= 4.959997 Diff=-0.388D-06 RMSDP= 0.147D-04. It= 13 PL= 0.558D-05 DiagD=F ESCF= 4.959995 Diff=-0.192D-05 RMSDP= 0.151D-05. It= 14 PL= 0.446D-05 DiagD=F ESCF= 4.959996 Diff= 0.122D-05 RMSDP= 0.124D-05. It= 15 PL= 0.328D-05 DiagD=F ESCF= 4.959996 Diff=-0.228D-07 RMSDP= 0.391D-05. It= 16 PL= 0.680D-06 DiagD=F ESCF= 4.959996 Diff=-0.134D-06 RMSDP= 0.311D-06. It= 17 PL= 0.772D-06 DiagD=F ESCF= 4.959996 Diff= 0.906D-07 RMSDP= 0.257D-06. It= 18 PL= 0.585D-06 DiagD=F ESCF= 4.959996 Diff=-0.935D-09 RMSDP= 0.773D-06. It= 19 PL= 0.228D-06 DiagD=F ESCF= 4.959996 Diff=-0.529D-08 RMSDP= 0.729D-07. Energy= 0.182280058225 NIter= 20. Dipole moment= 2.194485 -0.137560 0.590427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062861305 -0.094033490 0.017894017 2 6 -0.052811076 -0.077612019 -0.001751926 3 6 0.019185866 0.022745859 -0.001244538 4 6 0.032461576 0.061132679 0.018945222 5 6 0.041710106 0.033729171 -0.037294220 6 6 0.018930762 0.015911342 -0.018177882 7 1 -0.011118620 -0.016801282 -0.004845605 8 1 -0.012805511 -0.021855216 0.004319254 9 1 0.012352742 -0.009877341 -0.000816855 10 1 -0.005326044 0.060011085 -0.012957601 11 1 0.007253811 0.000853135 0.014342159 12 1 -0.000951580 0.010580622 -0.001221200 13 1 -0.003944364 0.057262585 0.018598913 14 1 0.008689525 -0.002789654 0.004338482 15 6 -0.013813179 0.002065848 0.030544563 16 6 -0.008714831 0.002099281 -0.029635108 17 6 -0.002530573 -0.004861206 -0.002770859 18 1 0.010629083 -0.013973082 0.002540174 19 6 0.002233390 -0.008944119 0.003770412 20 1 0.015422125 -0.017755055 -0.002988943 21 8 0.001685426 -0.000272458 0.000397294 22 8 0.001349365 0.000892646 0.001684854 23 8 0.002973307 0.001490669 -0.003670606 ------------------------------------------------------------------- Cartesian Forces: Max 0.094033490 RMS 0.025697305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077471507 RMS 0.018377850 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7173646E-02 0.1343045E-01 0.5341330 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.616 Quartic linear search produced a step of 1.00296. Iteration 1 RMS(Cart)= 0.02623566 RMS(Int)= 0.00173629 Iteration 2 RMS(Cart)= 0.00097541 RMS(Int)= 0.00148688 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00148688 Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001639 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 0.01793 -0.02427 0.00000 -0.02152 2.59018 R2 2.59116 0.06199 0.02231 0.00000 0.02353 2.61469 R3 2.05498 0.01311 -0.00786 0.00000 -0.00786 2.04712 R4 3.77960 0.06680 0.11508 0.00000 0.11471 3.89430 R5 2.62112 0.04957 0.01659 0.00000 0.01858 2.63970 R6 2.06074 0.01182 -0.00595 0.00000 -0.00595 2.05479 R7 3.70289 0.07747 0.13173 0.00000 0.13118 3.83407 R8 2.83223 0.04071 0.01070 0.00000 0.00946 2.84170 R9 2.07652 -0.00055 -0.00072 0.00000 -0.00072 2.07580 R10 4.15740 -0.01758 0.00000 0.00000 0.00000 4.15740 R11 4.00152 0.01641 0.09539 0.00000 0.09530 4.09682 R12 2.83915 0.01087 -0.15541 0.00000 -0.15812 2.68103 R13 2.13992 -0.00824 0.01240 0.00000 0.01251 2.15243 R14 2.09168 0.00897 -0.00384 0.00000 -0.00384 2.08784 R15 2.82736 0.04969 0.01060 0.00000 0.00989 2.83725 R16 2.10265 0.00323 -0.00236 0.00000 -0.00208 2.10057 R17 2.15326 -0.01428 0.01699 0.00000 0.01708 2.17034 R18 2.08309 -0.00329 0.00146 0.00000 0.00146 2.08455 R19 4.15740 -0.01307 0.00000 0.00000 0.00000 4.15740 R20 3.69005 0.02276 0.09063 0.00000 0.09062 3.78067 R21 4.18860 0.00795 0.01034 0.00000 0.01085 4.19944 R22 2.58443 0.02537 0.01320 0.00000 0.01266 2.59709 R23 2.83413 -0.00130 0.00144 0.00000 0.00141 2.83554 R24 2.04710 0.00411 -0.00393 0.00000 -0.00387 2.04323 R25 2.82813 0.00075 -0.00003 0.00000 -0.00041 2.82772 R26 2.05112 0.00551 -0.00627 0.00000 -0.00625 2.04487 R27 2.66378 0.00001 -0.00005 0.00000 0.00045 2.66423 R28 2.30133 0.00221 0.00083 0.00000 0.00083 2.30217 R29 2.66286 -0.00196 -0.00020 0.00000 0.00013 2.66299 R30 2.30189 0.00448 0.00102 0.00000 0.00102 2.30291 A1 2.10188 -0.01515 -0.01506 0.00000 -0.01834 2.08354 A2 2.09156 0.00433 0.01041 0.00000 0.00781 2.09938 A3 2.07971 0.01145 -0.00416 0.00000 -0.00681 2.07290 A4 2.11599 -0.00966 -0.01476 0.00000 -0.01727 2.09872 A5 2.09760 0.00052 0.00272 0.00000 -0.00029 2.09731 A6 2.02991 0.01304 -0.00959 0.00000 -0.01251 2.01740 A7 1.55975 0.03553 0.06893 0.00000 0.06922 1.62897 A8 2.11785 -0.00673 0.00103 0.00000 -0.00478 2.11308 A9 2.17139 0.00023 -0.01691 0.00000 -0.02151 2.14988 A10 2.15064 -0.01225 -0.05735 0.00000 -0.05837 2.09226 A11 2.05143 -0.00297 0.03181 0.00000 0.02789 2.07931 A12 1.59793 -0.00533 0.00291 0.00000 0.00334 1.60128 A13 2.09830 -0.00605 -0.00132 0.00000 -0.00194 2.09635 A14 1.86683 -0.00949 -0.03631 0.00000 -0.03845 1.82839 A15 1.54417 -0.01126 -0.03799 0.00000 -0.03830 1.50586 A16 2.05864 -0.00886 0.00920 0.00000 0.00763 2.06627 A17 1.45661 0.01084 -0.02924 0.00000 -0.02838 1.42823 A18 2.09906 -0.00436 -0.04606 0.00000 -0.04665 2.05241 A19 2.10744 -0.04099 0.01344 0.00000 0.01253 2.11996 A20 1.79922 0.02785 0.04815 0.00000 0.04733 1.84655 A21 1.94762 0.00612 -0.01144 0.00000 -0.01202 1.93561 A22 1.97627 -0.00305 0.02059 0.00000 0.01946 1.99573 A23 1.91736 0.00631 0.04160 0.00000 0.04235 1.95971 A24 2.20408 -0.05874 -0.00860 0.00000 -0.00882 2.19526 A25 1.94870 0.00421 -0.01798 0.00000 -0.01975 1.92895 A26 1.46221 0.01579 -0.02615 0.00000 -0.02589 1.43632 A27 1.90943 0.03969 -0.02634 0.00000 -0.02710 1.88233 A28 1.57666 0.03209 0.06672 0.00000 0.06674 1.64340 A29 2.14382 -0.00858 -0.00759 0.00000 -0.01093 2.13289 A30 2.14433 0.00209 -0.01192 0.00000 -0.01505 2.12928 A31 2.13677 -0.00977 -0.04665 0.00000 -0.04759 2.08918 A32 2.12579 -0.00519 0.01651 0.00000 0.01344 2.13923 A33 1.58970 -0.00666 -0.00696 0.00000 -0.00625 1.58345 A34 2.09659 -0.00645 -0.00883 0.00000 -0.00919 2.08741 A35 1.81474 -0.00807 -0.03048 0.00000 -0.03169 1.78305 A36 1.45294 -0.00904 -0.02963 0.00000 -0.02974 1.42320 A37 1.92170 -0.01040 -0.01568 0.00000 -0.01597 1.90573 A38 1.84221 0.00188 -0.00882 0.00000 -0.01027 1.83194 A39 1.79673 0.00326 -0.00650 0.00000 -0.00623 1.79050 A40 1.87675 -0.00692 -0.00208 0.00000 -0.00183 1.87492 A41 2.27861 0.00200 0.00124 0.00000 0.00053 2.27914 A42 2.11991 0.00331 -0.00340 0.00000 -0.00444 2.11547 A43 1.96081 -0.00345 -0.01257 0.00000 -0.01355 1.94726 A44 1.76008 0.00394 -0.00166 0.00000 -0.00164 1.75844 A45 1.88037 -0.00231 -0.00265 0.00000 -0.00239 1.87798 A46 2.27528 0.00096 -0.00010 0.00000 -0.00066 2.27462 A47 2.12680 0.00086 0.00201 0.00000 0.00104 2.12784 A48 1.89391 0.00559 0.00147 0.00000 0.00111 1.89502 A49 2.35187 -0.00216 0.00030 0.00000 0.00048 2.35234 A50 2.03739 -0.00341 -0.00178 0.00000 -0.00161 2.03578 A51 1.60030 0.00905 0.00328 0.00000 0.00284 1.60314 A52 1.64497 -0.00384 -0.00218 0.00000 -0.00159 1.64338 A53 1.48049 0.00435 -0.00582 0.00000 -0.00582 1.47467 A54 1.89466 0.00242 0.00250 0.00000 0.00234 1.89700 A55 2.35082 -0.00013 -0.00045 0.00000 -0.00038 2.35044 A56 2.03767 -0.00218 -0.00209 0.00000 -0.00202 2.03565 A57 1.87894 0.00121 0.00072 0.00000 0.00073 1.87967 D1 0.01368 -0.00149 0.00813 0.00000 0.00784 0.02152 D2 2.84533 0.01566 -0.09226 0.00000 -0.09194 2.75339 D3 -2.97497 -0.00729 0.10756 0.00000 0.10709 -2.86788 D4 -1.07677 0.01487 0.05829 0.00000 0.05653 -1.02024 D5 2.95291 -0.00064 -0.01243 0.00000 -0.01355 2.93935 D6 1.91292 0.02003 -0.04003 0.00000 -0.03992 1.87300 D7 1.01341 -0.00875 -0.05984 0.00000 -0.05860 0.95481 D8 -3.13489 0.01046 0.02553 0.00000 0.02643 -3.10845 D9 -1.82966 -0.02334 0.03541 0.00000 0.03468 -1.79498 D10 -0.93806 0.00372 0.02094 0.00000 0.02329 -0.91478 D11 1.18158 -0.03903 0.02204 0.00000 0.02343 1.20502 D12 -3.12872 -0.00973 -0.02894 0.00000 -0.03111 3.12335 D13 0.53226 0.02854 0.09998 0.00000 0.09691 0.62917 D14 2.49800 0.02291 0.09177 0.00000 0.08881 2.58682 D15 -1.04375 -0.01090 0.01389 0.00000 0.01256 -1.03119 D16 -0.03139 -0.00028 0.00765 0.00000 0.00759 -0.02381 D17 -2.22330 -0.00851 -0.01460 0.00000 -0.01637 -2.23967 D18 -1.76853 0.01762 0.03141 0.00000 0.03207 -1.73645 D19 0.99622 -0.00288 -0.02636 0.00000 -0.02916 0.96706 D20 -3.01963 0.00943 0.02201 0.00000 0.02279 -2.99684 D21 -3.11196 0.00654 0.03050 0.00000 0.02746 -3.08450 D22 1.36111 0.00090 -0.00761 0.00000 -0.00668 1.35443 D23 -0.84646 -0.00304 -0.05218 0.00000 -0.05031 -0.89677 D24 -0.45756 -0.02698 -0.08673 0.00000 -0.08451 -0.54207 D25 -2.45535 -0.02507 -0.07766 0.00000 -0.07561 -2.53096 D26 1.13243 0.00700 -0.01166 0.00000 -0.01012 1.12231 D27 0.09243 0.00858 0.04641 0.00000 0.04705 0.13948 D28 -1.80561 0.00557 0.04373 0.00000 0.04453 -1.76108 D29 -0.03045 -0.00092 -0.00408 0.00000 -0.00416 -0.03461 D30 1.89267 0.00077 -0.01384 0.00000 -0.01398 1.87869 D31 -1.93940 -0.00259 0.00798 0.00000 0.00793 -1.93147 D32 -1.92533 -0.00218 0.01598 0.00000 0.01725 -1.90808 D33 1.20898 0.00112 0.01334 0.00000 0.01387 1.22285 D34 0.01490 -0.00125 0.00255 0.00000 0.00256 0.01746 D35 0.41112 0.00074 -0.01438 0.00000 -0.01558 0.39555 D36 2.07014 -0.00010 -0.01543 0.00000 -0.01614 2.05400 D37 -1.64637 0.00366 0.00153 0.00000 0.00120 -1.64517 D38 -0.00677 0.00293 -0.00224 0.00000 -0.00216 -0.00893 D39 3.14061 0.00030 -0.00014 0.00000 0.00052 3.14113 D40 1.62390 0.00491 0.00408 0.00000 0.00365 1.62755 D41 -0.00307 -0.00360 0.00111 0.00000 0.00097 -0.00211 Item Value Threshold Converged? Maximum Force 0.077472 0.000450 NO RMS Force 0.018420 0.000300 NO Maximum Displacement 0.103642 0.001800 NO RMS Displacement 0.026314 0.001200 NO Predicted change in Energy=-3.052429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083230 -0.220564 0.028196 2 6 0 -0.058701 -0.217836 1.398638 3 6 0 1.101478 0.155981 2.080906 4 6 0 1.198067 1.478217 1.371216 5 6 0 1.161463 1.486811 -0.047024 6 6 0 1.059009 0.125431 -0.671823 7 1 0 -1.027552 -0.259095 -0.501228 8 1 0 -0.984531 -0.126666 1.961530 9 1 0 1.145988 0.133460 3.178239 10 1 0 0.267536 1.694955 1.991297 11 1 0 2.026490 2.151965 1.654843 12 1 0 2.009653 2.054694 -0.487113 13 1 0 0.232878 1.683616 -0.693585 14 1 0 1.154627 -0.037899 -1.758562 15 6 0 3.121470 -0.419265 1.426135 16 6 0 3.071346 -0.389402 0.053052 17 6 0 3.953970 0.747213 1.870852 18 1 0 2.806839 -1.181843 2.125093 19 6 0 3.846520 0.806862 -0.402096 20 1 0 2.644245 -1.094819 -0.647596 21 8 0 4.365603 1.466113 0.730057 22 8 0 4.317369 1.180272 2.949992 23 8 0 4.094062 1.305702 -1.486062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370665 0.000000 3 C 2.399778 1.396869 0.000000 4 C 2.516204 2.111117 1.503761 0.000000 5 C 2.114249 2.546481 2.510537 1.418739 0.000000 6 C 1.383635 2.377797 2.753226 2.454257 1.501408 7 H 1.083290 2.133041 3.372309 3.387873 2.836596 8 H 2.135168 1.087346 2.108453 2.772699 3.353042 9 H 3.399864 2.177536 1.098466 2.253090 3.497731 10 H 2.765144 2.028903 1.752692 1.139019 2.235438 11 H 3.567323 3.166958 2.240788 1.104837 2.021647 12 H 3.134088 3.605350 3.320334 2.108171 1.111574 13 H 2.060776 2.842172 3.284195 2.288489 1.148496 14 H 2.181321 3.387101 3.844727 3.477931 2.292193 15 C 3.501973 3.186662 2.200000 2.702394 3.105632 16 C 3.159189 3.411339 2.879239 2.955458 2.679150 17 C 4.542132 4.154015 2.920683 2.894651 3.467471 18 H 3.697774 3.109400 2.167944 3.198812 3.814062 19 C 4.084567 4.420792 3.758218 3.257247 2.792479 20 H 2.942811 3.501727 3.374812 3.575968 3.037127 21 O 4.809325 4.780916 3.767725 3.231798 3.297090 22 O 5.464842 4.848855 3.485174 3.508753 4.363005 23 O 4.698109 5.280919 4.795902 4.071926 3.271661 6 7 8 9 10 6 C 0.000000 7 H 2.128543 0.000000 8 H 3.342777 2.466691 0.000000 9 H 3.851052 4.291485 2.467216 0.000000 10 H 3.190931 3.421732 2.210625 2.149134 0.000000 11 H 3.233610 4.448486 3.788465 2.677757 1.848236 12 H 2.158680 3.818172 4.440645 4.227513 3.050722 13 H 1.763776 2.323750 3.436400 4.269400 2.685130 14 H 1.103096 2.528186 4.292198 4.939781 4.225063 15 C 2.991967 4.577637 4.151085 2.697758 3.596425 16 C 2.200000 4.138257 4.490151 3.707719 3.995334 17 C 3.902898 5.608474 5.016043 3.157645 3.808217 18 H 3.547762 4.738309 3.938863 2.365917 3.839522 19 C 2.882242 4.990257 5.458687 4.534881 4.396154 20 H 2.000643 3.768547 4.573060 4.288410 4.516120 21 O 3.833571 5.794698 5.716416 4.258578 4.293862 22 O 4.984691 6.523103 5.549350 3.347472 4.193464 23 O 3.356721 5.445128 6.303148 5.641010 5.185156 11 12 13 14 15 11 H 0.000000 12 H 2.144230 0.000000 13 H 2.991907 1.826817 0.000000 14 H 4.148130 2.593568 2.224278 0.000000 15 C 2.804018 3.319207 4.154430 3.762473 0.000000 16 C 3.180568 2.718930 3.593296 2.660697 1.374322 17 C 2.394822 3.324136 4.615162 4.650308 1.500501 18 H 3.456061 4.234891 4.772953 4.372778 1.081230 19 C 3.058237 2.222250 3.729889 3.130480 2.317653 20 H 4.027959 3.216814 3.679199 2.137822 2.232594 21 O 2.607120 2.716327 4.376469 4.331933 2.363693 22 O 2.805303 4.231295 5.496551 5.801496 2.512138 23 O 3.854387 2.429742 3.959745 3.243423 3.521695 16 17 18 19 20 16 C 0.000000 17 C 2.318473 0.000000 18 H 2.234117 2.258717 0.000000 19 C 1.496364 2.276269 3.379729 0.000000 20 H 1.082098 3.383939 2.778815 2.263211 0.000000 21 O 2.361435 1.409849 3.374543 1.409195 3.379256 22 O 3.522600 1.218254 2.922627 3.405529 4.573622 23 O 2.507628 3.405937 4.570039 1.218646 2.927028 21 22 23 21 O 0.000000 22 O 2.238782 0.000000 23 O 2.238448 4.443441 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 2.612015 0.499688 0.335667 2 6 0 2.497178 -0.864974 0.278817 3 6 0 1.242532 -1.459795 0.126190 4 6 0 0.923086 -0.672899 -1.114796 5 6 0 1.050536 0.739377 -1.069460 6 6 0 1.471714 1.280296 0.266294 7 1 0 3.576873 0.972899 0.199147 8 1 0 3.345314 -1.472388 -0.027833 9 1 0 1.131378 -2.552502 0.109997 10 1 0 1.746221 -1.330552 -1.547586 11 1 0 -0.043036 -0.871933 -1.612449 12 1 0 0.134583 1.256973 -1.428237 13 1 0 1.959354 1.343413 -1.427556 14 1 0 1.483566 2.359811 0.492854 15 6 0 -0.568345 -0.727177 1.138116 16 6 0 -0.435046 0.640522 1.157897 17 6 0 -1.650394 -1.058977 0.152936 18 1 0 -0.150387 -1.484130 1.787264 19 6 0 -1.407936 1.204273 0.170591 20 1 0 0.173222 1.275778 1.788290 21 8 0 -2.124963 0.141374 -0.414174 22 8 0 -2.165401 -2.090335 -0.241031 23 8 0 -1.680776 2.326540 -0.218219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3378551 0.8451677 0.6264466 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 427.2565092074 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= 18.300185 Diff= 0.140D+02 RMSDP= 0.188D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 5.205024 Diff=-0.131D+02 RMSDP= 0.522D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= 4.304311 Diff=-0.901D+00 RMSDP= 0.248D-02. It= 4 PL= 0.308D-02 DiagD=F ESCF= 4.161665 Diff=-0.143D+00 RMSDP= 0.323D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= 4.201973 Diff= 0.403D-01 RMSDP= 0.138D-03. It= 6 PL= 0.617D-03 DiagD=F ESCF= 4.201531 Diff=-0.441D-03 RMSDP= 0.138D-03. It= 7 PL= 0.167D-03 DiagD=F ESCF= 4.201250 Diff=-0.281D-03 RMSDP= 0.233D-04. It= 8 PL= 0.129D-03 DiagD=F ESCF= 4.201368 Diff= 0.118D-03 RMSDP= 0.174D-04. It= 9 PL= 0.862D-04 DiagD=F ESCF= 4.201364 Diff=-0.458D-05 RMSDP= 0.411D-04. It= 10 PL= 0.243D-04 DiagD=F ESCF= 4.201348 Diff=-0.159D-04 RMSDP= 0.592D-05. It= 11 PL= 0.195D-04 DiagD=F ESCF= 4.201357 Diff= 0.881D-05 RMSDP= 0.481D-05. 3-point extrapolation. It= 12 PL= 0.142D-04 DiagD=F ESCF= 4.201356 Diff=-0.342D-06 RMSDP= 0.133D-04. It= 13 PL= 0.557D-04 DiagD=F ESCF= 4.201356 Diff=-0.135D-06 RMSDP= 0.531D-05. It= 14 PL= 0.156D-04 DiagD=F ESCF= 4.201356 Diff= 0.283D-06 RMSDP= 0.431D-05. It= 15 PL= 0.125D-04 DiagD=F ESCF= 4.201356 Diff=-0.275D-06 RMSDP= 0.166D-04. It= 16 PL= 0.214D-05 DiagD=F ESCF= 4.201354 Diff=-0.230D-05 RMSDP= 0.460D-06. It= 17 PL= 0.228D-05 DiagD=F ESCF= 4.201356 Diff= 0.177D-05 RMSDP= 0.383D-06. It= 18 PL= 0.149D-05 DiagD=F ESCF= 4.201356 Diff=-0.220D-08 RMSDP= 0.753D-06. It= 19 PL= 0.554D-06 DiagD=F ESCF= 4.201356 Diff=-0.567D-08 RMSDP= 0.163D-06. It= 20 PL= 0.478D-06 DiagD=F ESCF= 4.201356 Diff= 0.239D-08 RMSDP= 0.133D-06. 3-point extrapolation. It= 21 PL= 0.386D-06 DiagD=F ESCF= 4.201356 Diff=-0.196D-09 RMSDP= 0.521D-06. It= 22 PL= 0.197D-05 DiagD=F ESCF= 4.201356 Diff=-0.129D-09 RMSDP= 0.142D-06. It= 23 PL= 0.406D-06 DiagD=F ESCF= 4.201356 Diff= 0.131D-09 RMSDP= 0.115D-06. It= 24 PL= 0.326D-06 DiagD=F ESCF= 4.201356 Diff=-0.229D-09 RMSDP= 0.412D-06. It= 25 PL= 0.634D-07 DiagD=F ESCF= 4.201356 Diff=-0.147D-08 RMSDP= 0.266D-07. Energy= 0.154399998205 NIter= 26. Dipole moment= 2.179235 -0.137093 0.538313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042644156 -0.073430732 0.005201502 2 6 -0.036459694 -0.058007663 0.008517932 3 6 0.020085997 0.011849281 -0.002832441 4 6 0.022971378 0.046365688 0.092364189 5 6 0.023492361 0.023170337 -0.109485447 6 6 0.017769951 0.007437096 -0.014331730 7 1 -0.012409562 -0.019017994 -0.007813118 8 1 -0.013696604 -0.023668267 0.007604242 9 1 0.011131967 -0.006357536 -0.001473460 10 1 -0.005351390 0.057440210 -0.013606628 11 1 0.008835027 0.004651140 0.014738383 12 1 0.001988481 0.011810575 -0.002291298 13 1 -0.002784539 0.054476915 0.018997826 14 1 0.007465641 -0.000168982 0.004958507 15 6 -0.016645155 0.005253580 0.028343697 16 6 -0.011633192 0.004119574 -0.026653262 17 6 -0.002978237 -0.005402548 -0.003229213 18 1 0.009337022 -0.014061861 0.002722177 19 6 0.001920254 -0.008648839 0.003568209 20 1 0.014449307 -0.018295492 -0.003786657 21 8 0.001308197 -0.001043850 0.000437391 22 8 0.001051117 0.000508316 0.001186426 23 8 0.002795830 0.001021053 -0.003137226 ------------------------------------------------------------------- Cartesian Forces: Max 0.109485447 RMS 0.026742631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073856316 RMS 0.017485589 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6458798E-02 0.1275450E-01 0.5063935 Update second derivatives using D2CorL and points 3 4 RFO step: Lambda= 3.17413766D-02. Quartic linear search produced a step of 0.63111. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.06796050 RMS(Int)= 0.04370828 Iteration 2 RMS(Cart)= 0.03330129 RMS(Int)= 0.00949112 Iteration 3 RMS(Cart)= 0.00479852 RMS(Int)= 0.00768212 Iteration 4 RMS(Cart)= 0.00002947 RMS(Int)= 0.00768208 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00768208 Iteration 1 RMS(Cart)= 0.00038968 RMS(Int)= 0.00017092 Iteration 2 RMS(Cart)= 0.00010948 RMS(Int)= 0.00018759 Iteration 3 RMS(Cart)= 0.00003131 RMS(Int)= 0.00019780 Iteration 4 RMS(Cart)= 0.00000900 RMS(Int)= 0.00020110 Iteration 5 RMS(Cart)= 0.00000259 RMS(Int)= 0.00020208 Iteration 6 RMS(Cart)= 0.00000075 RMS(Int)= 0.00020236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59018 0.03449 -0.01358 -0.08584 -0.09154 2.49864 R2 2.61469 0.04857 0.01485 0.07802 0.09709 2.71179 R3 2.04712 0.01531 -0.00496 0.00843 0.00347 2.05060 R4 3.89430 0.06034 0.07239 0.42426 0.49352 4.38782 R5 2.63970 0.04001 0.01173 0.06394 0.08175 2.72145 R6 2.05479 0.01361 -0.00376 0.00661 0.00285 2.05763 R7 3.83407 0.06891 0.08279 0.41116 0.49250 4.32657 R8 2.84170 0.02793 0.00597 -0.06265 -0.05775 2.78395 R9 2.07580 -0.00089 -0.00046 -0.00357 -0.00402 2.07178 R10 4.15740 -0.02064 0.00000 0.00000 0.00000 4.15740 R11 4.09682 0.01541 0.06014 0.32707 0.38473 4.48155 R12 2.68103 0.07386 -0.09979 0.36082 0.25250 2.93353 R13 2.15243 -0.00637 0.00789 -0.01126 -0.00307 2.14936 R14 2.08784 0.01324 -0.00242 -0.03332 -0.03574 2.05210 R15 2.83725 0.03741 0.00624 -0.07983 -0.07630 2.76095 R16 2.10057 0.00629 -0.00131 -0.04053 -0.03936 2.06121 R17 2.17034 -0.01308 0.01078 -0.02115 -0.00965 2.16069 R18 2.08455 -0.00421 0.00092 -0.00241 -0.00149 2.08306 R19 4.15740 -0.01509 0.00000 0.00000 0.00000 4.15739 R20 3.78067 0.02222 0.05719 0.36407 0.41905 4.19972 R21 4.19944 0.01096 0.00685 0.09142 0.10306 4.30251 R22 2.59709 0.02593 0.00799 0.05215 0.05772 2.65481 R23 2.83554 -0.00309 0.00089 0.00020 0.00054 2.83607 R24 2.04323 0.00407 -0.00244 -0.01035 -0.01184 2.03139 R25 2.82772 -0.00017 -0.00026 -0.00169 -0.00422 2.82350 R26 2.04487 0.00574 -0.00395 -0.01852 -0.02041 2.02446 R27 2.66423 0.00133 0.00028 -0.00131 0.00167 2.66590 R28 2.30217 0.00155 0.00052 0.00379 0.00431 2.30648 R29 2.66299 -0.00122 0.00008 -0.00007 0.00226 2.66525 R30 2.30291 0.00378 0.00064 0.00425 0.00489 2.30779 A1 2.08354 -0.00922 -0.01157 -0.00415 -0.02736 2.05618 A2 2.09938 0.00362 0.00493 0.02720 0.02459 2.12396 A3 2.07290 0.00823 -0.00430 -0.05359 -0.06154 2.01136 A4 2.09872 -0.00398 -0.01090 -0.00849 -0.02664 2.07208 A5 2.09731 0.00157 -0.00018 0.01352 0.00702 2.10433 A6 2.01740 0.00988 -0.00790 -0.04240 -0.05331 1.96409 A7 1.62897 0.02861 0.04369 0.19014 0.23603 1.86501 A8 2.11308 -0.00303 -0.00302 -0.00574 -0.04221 2.07086 A9 2.14988 -0.00843 -0.01358 -0.10631 -0.14057 2.00931 A10 2.09226 -0.01439 -0.03684 -0.16648 -0.20421 1.88806 A11 2.07931 -0.00747 0.01760 0.03799 0.03479 2.11410 A12 1.60128 -0.00113 0.00211 0.04115 0.05066 1.65194 A13 2.09635 -0.00221 -0.00123 0.01590 0.01357 2.10992 A14 1.82839 -0.00461 -0.02426 -0.08659 -0.12490 1.70349 A15 1.50586 -0.00724 -0.02417 -0.10393 -0.12915 1.37671 A16 2.06627 -0.01554 0.00482 -0.07538 -0.07684 1.98943 A17 1.42823 0.01536 -0.01791 0.06995 0.05017 1.47840 A18 2.05241 -0.00057 -0.02944 0.04079 0.01149 2.06390 A19 2.11996 -0.03817 0.00791 -0.10628 -0.09739 2.02257 A20 1.84655 0.02719 0.02987 -0.00882 0.02122 1.86778 A21 1.93561 0.00437 -0.00758 0.09909 0.09164 2.02725 A22 1.99573 -0.00589 0.01228 -0.05891 -0.05162 1.94411 A23 1.95971 0.00455 0.02672 -0.09017 -0.06683 1.89288 A24 2.19526 -0.05207 -0.00557 -0.17925 -0.19133 2.00393 A25 1.92895 0.00411 -0.01246 0.15577 0.14381 2.07277 A26 1.43632 0.01868 -0.01634 0.11127 0.09216 1.52849 A27 1.88233 0.03627 -0.01710 0.15064 0.12227 2.00459 A28 1.64340 0.02433 0.04212 0.19555 0.24080 1.88420 A29 2.13289 -0.00364 -0.00690 -0.00885 -0.03817 2.09472 A30 2.12928 -0.00464 -0.00950 -0.09237 -0.11852 2.01076 A31 2.08918 -0.01153 -0.03003 -0.14373 -0.17633 1.91285 A32 2.13923 -0.00842 0.00848 -0.01889 -0.02623 2.11300 A33 1.58345 -0.00201 -0.00394 0.03741 0.03878 1.62223 A34 2.08741 -0.00209 -0.00580 0.01525 0.00310 2.09050 A35 1.78305 -0.00480 -0.02000 -0.08530 -0.11554 1.66751 A36 1.42320 -0.00577 -0.01877 -0.09826 -0.11548 1.30772 A37 1.90573 -0.01175 -0.01008 -0.06974 -0.07838 1.82735 A38 1.83194 0.00649 -0.00648 -0.00243 -0.01261 1.81933 A39 1.79050 0.00167 -0.00393 -0.02436 -0.02822 1.76228 A40 1.87492 -0.00724 -0.00116 -0.00846 -0.00806 1.86686 A41 2.27914 0.00259 0.00033 -0.00307 -0.01374 2.26540 A42 2.11547 0.00202 -0.00280 -0.01658 -0.03010 2.08537 A43 1.94726 -0.00088 -0.00855 -0.02237 -0.03552 1.91174 A44 1.75844 0.00135 -0.00104 -0.00941 -0.01268 1.74576 A45 1.87798 -0.00060 -0.00151 -0.00950 -0.00958 1.86840 A46 2.27462 0.00099 -0.00041 -0.00254 -0.01351 2.26111 A47 2.12784 -0.00138 0.00066 -0.00121 -0.01151 2.11633 A48 1.89502 0.00504 0.00070 0.00695 0.00532 1.90034 A49 2.35234 -0.00212 0.00030 0.00408 0.00555 2.35789 A50 2.03578 -0.00288 -0.00102 -0.01101 -0.01089 2.02489 A51 1.60314 0.01013 0.00179 0.04242 0.04291 1.64605 A52 1.64338 0.00021 -0.00100 -0.02713 -0.02665 1.61673 A53 1.47467 0.00452 -0.00367 -0.02257 -0.02626 1.44841 A54 1.89700 0.00041 0.00148 0.00806 0.00820 1.90520 A55 2.35044 0.00071 -0.00024 0.00409 0.00450 2.35495 A56 2.03565 -0.00089 -0.00127 -0.01219 -0.01281 2.02284 A57 1.87967 0.00236 0.00046 0.00284 0.00389 1.88356 D1 0.02152 -0.00040 0.00495 0.00728 0.01080 0.03233 D2 2.75339 0.02280 -0.05802 -0.10714 -0.16900 2.58440 D3 -2.86788 -0.01346 0.06759 0.15328 0.22689 -2.64099 D4 -1.02024 0.00607 0.03568 0.04926 0.09077 -0.92946 D5 2.93935 -0.00255 -0.00855 -0.10088 -0.10697 2.83239 D6 1.87300 0.01831 -0.02519 -0.08294 -0.09937 1.77363 D7 0.95481 -0.00002 -0.03698 -0.05951 -0.09998 0.85483 D8 -3.10845 0.01170 0.01668 0.13839 0.14733 -2.96112 D9 -1.79498 -0.02051 0.02189 0.03771 0.05303 -1.74195 D10 -0.91478 0.00458 0.01470 0.07803 0.09043 -0.82435 D11 1.20502 -0.03339 0.01479 -0.01808 -0.00448 1.20054 D12 3.12335 -0.00948 -0.01964 -0.07905 -0.11146 3.01189 D13 0.62917 0.01836 0.06116 0.19608 0.23252 0.86169 D14 2.58682 0.01336 0.05605 0.17673 0.20945 2.79627 D15 -1.03119 -0.01442 0.00793 -0.04937 -0.04563 -1.07682 D16 -0.02381 0.00058 0.00479 0.01967 0.02367 -0.00013 D17 -2.23967 -0.00408 -0.01033 -0.06776 -0.07285 -2.31252 D18 -1.73645 0.01510 0.02024 0.04620 0.06168 -1.67477 D19 0.96706 -0.00498 -0.01840 -0.10140 -0.11611 0.85095 D20 -2.99684 0.00704 0.01438 0.05704 0.07817 -2.91867 D21 -3.08450 -0.00005 0.01733 -0.13931 -0.12997 3.06872 D22 1.35443 -0.00143 -0.00421 0.09007 0.07923 1.43366 D23 -0.89677 -0.00057 -0.03175 0.11376 0.08868 -0.80809 D24 -0.54207 -0.01859 -0.05334 -0.17811 -0.21206 -0.75413 D25 -2.53096 -0.01826 -0.04772 -0.15382 -0.18234 -2.71330 D26 1.12231 0.00855 -0.00639 0.06983 0.06846 1.19076 D27 0.13948 0.00696 0.02969 -0.09425 -0.06390 0.07557 D28 -1.76108 0.00565 0.02810 -0.10448 -0.07358 -1.83466 D29 -0.03461 -0.00087 -0.00263 -0.00928 -0.01212 -0.04673 D30 1.87869 -0.00002 -0.00882 -0.03609 -0.04782 1.83088 D31 -1.93147 -0.00267 0.00501 0.02226 0.02735 -1.90412 D32 -1.90808 -0.00532 0.01088 0.02072 0.03612 -1.87196 D33 1.22285 -0.00062 0.00875 0.02285 0.03323 1.25608 D34 0.01746 0.00000 0.00162 0.00487 0.00825 0.02572 D35 0.39555 -0.00121 -0.00983 -0.01610 -0.02952 0.36603 D36 2.05400 0.00250 -0.01019 -0.02977 -0.04216 2.01184 D37 -1.64517 -0.00061 0.00076 0.01662 0.01862 -1.62655 D38 -0.00893 0.00184 -0.00136 -0.00308 -0.00462 -0.01355 D39 3.14113 -0.00188 0.00033 -0.00486 -0.00244 3.13869 D40 1.62755 0.00776 0.00230 0.03644 0.03608 1.66364 D41 -0.00211 -0.00308 0.00061 0.00004 -0.00085 -0.00295 Item Value Threshold Converged? Maximum Force 0.073856 0.000450 NO RMS Force 0.017476 0.000300 NO Maximum Displacement 0.303251 0.001800 NO RMS Displacement 0.092028 0.001200 NO Predicted change in Energy=-1.298956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082245 -0.369845 0.063337 2 6 0 -0.048693 -0.352713 1.385026 3 6 0 1.061485 0.288649 2.040868 4 6 0 1.222135 1.611712 1.413158 5 6 0 1.198409 1.580984 -0.138712 6 6 0 1.018826 0.221203 -0.642053 7 1 0 -1.019442 -0.399284 -0.482832 8 1 0 -0.969898 -0.284618 1.961522 9 1 0 1.180796 0.156303 3.122629 10 1 0 0.233587 1.855429 1.920144 11 1 0 2.072916 2.219702 1.705991 12 1 0 2.037987 2.170916 -0.508601 13 1 0 0.187695 1.836357 -0.608369 14 1 0 1.185188 -0.018454 -1.705055 15 6 0 3.048802 -0.437288 1.437884 16 6 0 3.013825 -0.413931 0.033650 17 6 0 3.915474 0.707943 1.873411 18 1 0 2.864755 -1.249710 2.117329 19 6 0 3.823799 0.762382 -0.405276 20 1 0 2.738078 -1.187006 -0.654822 21 8 0 4.351882 1.410563 0.730588 22 8 0 4.293794 1.145886 2.948021 23 8 0 4.095446 1.268725 -1.482881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322226 0.000000 3 C 2.377470 1.440128 0.000000 4 C 2.729467 2.339820 1.473202 0.000000 5 C 2.342356 2.759751 2.537607 1.552355 0.000000 6 C 1.435015 2.361784 2.684108 2.489728 1.461030 7 H 1.085129 2.105567 3.342539 3.558588 2.993116 8 H 2.097212 1.088853 2.112214 2.949878 3.548663 9 H 3.351325 2.188609 1.096338 2.245488 3.558984 10 H 2.915360 2.289525 1.776173 1.137392 2.290216 11 H 3.748171 3.349860 2.205472 1.085925 2.139077 12 H 3.358267 3.782692 3.316064 2.161361 1.090746 13 H 2.321935 2.970105 3.190198 2.281907 1.143388 14 H 2.203877 3.344069 3.760526 3.518815 2.238707 15 C 3.420144 3.099101 2.200001 2.745128 3.159593 16 C 3.096526 3.347982 2.886898 3.035857 2.702800 17 C 4.518822 4.132570 2.889482 2.877969 3.491888 18 H 3.698359 3.135132 2.371535 3.373691 3.984878 19 C 4.093741 4.409628 3.720003 3.285836 2.762940 20 H 3.022867 3.552903 3.500752 3.795714 3.209161 21 O 4.824579 4.785655 3.715137 3.209623 3.275533 22 O 5.456057 4.852416 3.464910 3.465240 4.393021 23 O 4.746451 5.294132 4.752081 4.093971 3.208912 6 7 8 9 10 6 C 0.000000 7 H 2.136560 0.000000 8 H 3.315038 2.447543 0.000000 9 H 3.768724 4.260173 2.483560 0.000000 10 H 3.138814 3.525352 2.455583 2.286964 0.000000 11 H 3.258592 4.605726 3.949131 2.657133 1.887244 12 H 2.204060 3.994303 4.602013 4.240197 3.042070 13 H 1.816765 2.543821 3.527448 4.210603 2.529001 14 H 1.102309 2.549364 4.261341 4.830849 4.190353 15 C 2.980026 4.499022 4.055546 2.584601 3.662590 16 C 2.199998 4.066228 4.427580 3.636889 4.054452 17 C 3.867176 5.579536 4.985960 3.056684 3.856839 18 H 3.631147 4.750900 3.957302 2.413135 4.074778 19 C 2.866499 4.981211 5.447703 4.449597 4.414969 20 H 2.222396 3.843051 4.626947 4.301017 4.707370 21 O 3.795786 5.796469 5.719281 4.165431 4.309676 22 O 4.946624 6.510666 5.543101 3.271164 4.247972 23 O 3.357065 5.472150 6.319374 5.562678 5.180613 11 12 13 14 15 11 H 0.000000 12 H 2.215404 0.000000 13 H 3.009530 1.882940 0.000000 14 H 4.175242 2.636685 2.374455 0.000000 15 C 2.843209 3.407826 4.188382 3.677846 0.000000 16 C 3.258537 2.815622 3.669195 2.554097 1.404864 17 C 2.389240 3.367377 4.618321 4.559335 1.500786 18 H 3.582322 4.390869 4.911200 4.352880 1.074964 19 C 3.105933 2.276789 3.796830 3.043255 2.331752 20 H 4.197802 3.433241 3.955671 2.209065 2.244559 21 O 2.607644 2.732735 4.394834 4.242924 2.369143 22 O 2.761887 4.252950 5.475829 5.715788 2.517331 23 O 3.894084 2.448736 4.044440 3.189952 3.540736 16 17 18 19 20 16 C 0.000000 17 C 2.335871 0.000000 18 H 2.249993 2.235154 0.000000 19 C 1.494130 2.281180 3.366276 0.000000 20 H 1.071296 3.371803 2.775753 2.245257 0.000000 21 O 2.367466 1.410734 3.348380 1.410389 3.357244 22 O 3.544701 1.220535 2.910512 3.407722 4.565426 23 O 2.510199 3.407574 4.562743 1.221232 2.925533 21 22 23 21 O 0.000000 22 O 2.233928 0.000000 23 O 2.232784 4.437039 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 -2.624323 0.466857 -0.467538 2 6 0 -2.506666 -0.848419 -0.400538 3 6 0 -1.248710 -1.410240 0.018834 4 6 0 -0.853882 -0.702803 1.249268 5 6 0 -0.978957 0.841747 1.156918 6 6 0 -1.469541 1.259149 -0.154460 7 1 0 -3.578749 0.962047 -0.321376 8 1 0 -3.356005 -1.466484 -0.113798 9 1 0 -1.093376 -2.490178 -0.088696 10 1 0 -1.736498 -1.245259 1.718726 11 1 0 0.121599 -0.917724 1.675272 12 1 0 -0.058968 1.286093 1.538891 13 1 0 -1.940866 1.272676 1.600050 14 1 0 -1.422705 2.314336 -0.469851 15 6 0 0.501914 -0.747845 -1.137260 16 6 0 0.386253 0.651912 -1.168011 17 6 0 1.614026 -1.074474 -0.183910 18 1 0 0.194215 -1.479766 -1.861940 19 6 0 1.395721 1.196083 -0.210265 20 1 0 -0.086888 1.281527 -1.894233 21 8 0 2.116543 0.126295 0.359967 22 8 0 2.140954 -2.102469 0.210143 23 8 0 1.700407 2.312540 0.179732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3087675 0.8408541 0.6322548 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 424.7012328427 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= 0.101D+01 DiagD=T ESCF= 187.418030 Diff= 0.183D+03 RMSDP= 0.188D+00. It= 2 PL= 0.446D+00 DiagD=T ESCF= 41.852230 Diff=-0.146D+03 RMSDP= 0.541D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 7.884070 Diff=-0.340D+02 RMSDP= 0.212D-01. It= 4 PL= 0.296D-01 DiagD=T ESCF= 0.621851 Diff=-0.726D+01 RMSDP= 0.439D-02. It= 5 PL= 0.158D-01 DiagD=F ESCF= 1.848686 Diff= 0.123D+01 RMSDP= 0.205D-02. It= 6 PL= 0.842D-02 DiagD=F ESCF= 1.763580 Diff=-0.851D-01 RMSDP= 0.273D-02. It= 7 PL= 0.343D-02 DiagD=F ESCF= 1.671202 Diff=-0.924D-01 RMSDP= 0.371D-03. It= 8 PL= 0.300D-02 DiagD=F ESCF= 1.719531 Diff= 0.483D-01 RMSDP= 0.266D-03. It= 9 PL= 0.219D-02 DiagD=F ESCF= 1.718457 Diff=-0.107D-02 RMSDP= 0.718D-03. It= 10 PL= 0.218D-03 DiagD=F ESCF= 1.713911 Diff=-0.455D-02 RMSDP= 0.438D-04. It= 11 PL= 0.155D-03 DiagD=F ESCF= 1.717057 Diff= 0.315D-02 RMSDP= 0.279D-04. It= 12 PL= 0.126D-03 DiagD=F ESCF= 1.717044 Diff=-0.126D-04 RMSDP= 0.497D-04. It= 13 PL= 0.463D-04 DiagD=F ESCF= 1.717019 Diff=-0.252D-04 RMSDP= 0.903D-05. It= 14 PL= 0.370D-04 DiagD=F ESCF= 1.717031 Diff= 0.117D-04 RMSDP= 0.689D-05. It= 15 PL= 0.272D-04 DiagD=F ESCF= 1.717030 Diff=-0.711D-06 RMSDP= 0.196D-04. It= 16 PL= 0.404D-05 DiagD=F ESCF= 1.717027 Diff=-0.339D-05 RMSDP= 0.104D-05. It= 17 PL= 0.226D-05 DiagD=F ESCF= 1.717029 Diff= 0.235D-05 RMSDP= 0.734D-06. It= 18 PL= 0.189D-05 DiagD=F ESCF= 1.717029 Diff=-0.837D-08 RMSDP= 0.116D-05. It= 19 PL= 0.108D-05 DiagD=F ESCF= 1.717029 Diff=-0.144D-07 RMSDP= 0.299D-06. It= 20 PL= 0.721D-06 DiagD=F ESCF= 1.717029 Diff= 0.463D-08 RMSDP= 0.233D-06. 3-point extrapolation. It= 21 PL= 0.554D-06 DiagD=F ESCF= 1.717029 Diff=-0.820D-09 RMSDP= 0.728D-06. It= 22 PL= 0.251D-05 DiagD=F ESCF= 1.717029 Diff=-0.247D-09 RMSDP= 0.256D-06. It= 23 PL= 0.634D-06 DiagD=F ESCF= 1.717029 Diff= 0.568D-09 RMSDP= 0.200D-06. It= 24 PL= 0.487D-06 DiagD=F ESCF= 1.717029 Diff=-0.595D-09 RMSDP= 0.598D-06. It= 25 PL= 0.993D-07 DiagD=F ESCF= 1.717029 Diff=-0.313D-08 RMSDP= 0.295D-07. Energy= 0.063100890042 NIter= 26. Dipole moment= -2.336598 -0.148758 -0.413340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003937473 -0.000492582 -0.051105957 2 6 0.001936709 0.010173222 0.055015254 3 6 0.037635705 -0.033124891 -0.003794551 4 6 -0.020152773 0.004300505 -0.016255941 5 6 -0.025994869 0.009747752 0.022958875 6 6 0.033818601 -0.033306902 -0.008579271 7 1 -0.009094914 -0.023263819 -0.010672512 8 1 -0.009782660 -0.026355057 0.011970073 9 1 0.005389285 0.000813092 0.001069277 10 1 -0.000165601 0.044971900 -0.014082931 11 1 0.011125382 0.010564155 0.012841829 12 1 0.006858332 0.009088558 -0.011004509 13 1 0.005253670 0.039341360 0.011685519 14 1 0.001037746 0.002124310 0.001764030 15 6 -0.026720437 0.019257047 0.019085753 16 6 -0.025027900 0.016105785 -0.015568442 17 6 -0.003317627 -0.005538263 -0.004945823 18 1 0.003096533 -0.013913723 0.003272555 19 6 0.002243000 -0.006532043 0.003386579 20 1 0.008415718 -0.018810866 -0.005950781 21 8 -0.001221824 -0.002959033 0.000249053 22 8 -0.000574992 -0.001097296 -0.000666344 23 8 0.001305444 -0.001093210 -0.000671736 ------------------------------------------------------------------- Cartesian Forces: Max 0.055015254 RMS 0.017973353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064598679 RMS 0.012313795 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7249724E-01 0.1444335 0.5019419 Update second derivatives using D2CorL and points 4 5 Trust test= 7.03D-01 RLast= 1.33D+00 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.35591756D-02. Quartic linear search produced a step of 0.27382. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.10315110 RMS(Int)= 0.03958131 Iteration 2 RMS(Cart)= 0.03146922 RMS(Int)= 0.01255718 Iteration 3 RMS(Cart)= 0.01145163 RMS(Int)= 0.00540192 Iteration 4 RMS(Cart)= 0.00025660 RMS(Int)= 0.00539070 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.00539070 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00539070 Iteration 1 RMS(Cart)= 0.00056946 RMS(Int)= 0.00015837 Iteration 2 RMS(Cart)= 0.00006850 RMS(Int)= 0.00016634 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00016835 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00016864 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49864 0.06460 -0.02506 0.13092 0.11156 2.61020 R2 2.71179 -0.00747 0.02659 -0.04421 -0.01656 2.69523 R3 2.05060 0.01386 0.00095 0.02274 0.02369 2.07429 R4 4.38782 0.03136 0.13513 0.25304 0.38700 4.77482 R5 2.72145 -0.00383 0.02238 -0.03692 -0.00960 2.71185 R6 2.05763 0.01297 0.00078 0.01838 0.01916 2.07679 R7 4.32657 0.03037 0.13486 0.23525 0.37011 4.69668 R8 2.78395 0.02874 -0.01581 0.02087 0.00206 2.78601 R9 2.07178 0.00154 -0.00110 -0.00641 -0.00751 2.06427 R10 4.15740 -0.04085 0.00000 0.00000 0.00000 4.15740 R11 4.48155 0.00884 0.10535 0.23251 0.33337 4.81492 R12 2.93353 -0.00996 0.06914 -0.09905 -0.03721 2.89631 R13 2.14936 -0.00268 -0.00084 -0.03924 -0.04008 2.10927 R14 2.05210 0.01809 -0.00979 0.06017 0.05038 2.10248 R15 2.76095 0.02742 -0.02089 0.03417 0.00984 2.77079 R16 2.06121 0.01498 -0.01078 0.04770 0.03796 2.09918 R17 2.16069 -0.00782 -0.00264 -0.03420 -0.03646 2.12424 R18 2.08306 -0.00201 -0.00041 -0.01516 -0.01557 2.06749 R19 4.15739 -0.03489 0.00000 0.00000 0.00000 4.15740 R20 4.19972 0.01581 0.11474 0.42426 0.53061 4.73033 R21 4.30251 0.01213 0.02822 0.14988 0.18125 4.48376 R22 2.65481 0.01120 0.01580 0.02666 0.04403 2.69884 R23 2.83607 -0.00862 0.00015 -0.01205 -0.01206 2.82402 R24 2.03139 0.00676 -0.00324 0.01394 0.01417 2.04555 R25 2.82350 -0.00379 -0.00116 -0.00668 -0.00773 2.81577 R26 2.02446 0.00986 -0.00559 0.00450 0.00544 2.02990 R27 2.66590 -0.00204 0.00046 -0.00345 -0.00302 2.66288 R28 2.30648 -0.00116 0.00118 0.00148 0.00266 2.30913 R29 2.66525 -0.00323 0.00062 -0.00151 -0.00076 2.66449 R30 2.30779 0.00043 0.00134 0.00123 0.00257 2.31036 A1 2.05618 -0.00547 -0.00749 -0.01529 -0.02991 2.02627 A2 2.12396 0.00540 0.00673 0.02441 0.02527 2.14923 A3 2.01136 0.00729 -0.01685 0.08245 0.06046 2.07183 A4 2.07208 -0.00333 -0.00729 0.01119 -0.00549 2.06659 A5 2.10433 0.00622 0.00192 0.05342 0.04085 2.14518 A6 1.96409 0.00919 -0.01460 0.09951 0.07078 2.03486 A7 1.86501 -0.00102 0.06463 -0.04398 0.02505 1.89006 A8 2.07086 0.00325 -0.01156 0.06621 0.04284 2.11371 A9 2.00931 -0.00596 -0.03849 -0.07268 -0.11767 1.89164 A10 1.88806 -0.00860 -0.05592 -0.06996 -0.12125 1.76680 A11 2.11410 -0.00159 0.00953 -0.01294 -0.01321 2.10089 A12 1.65194 0.00581 0.01387 0.08069 0.09838 1.75032 A13 2.10992 0.00730 0.00372 0.06853 0.06870 2.17863 A14 1.70349 -0.00096 -0.03420 -0.02372 -0.06028 1.64320 A15 1.37671 0.00098 -0.03536 0.00805 -0.02490 1.35181 A16 1.98943 0.00026 -0.02104 0.04005 0.01402 2.00345 A17 1.47840 0.02185 0.01374 0.16035 0.17329 1.65169 A18 2.06390 -0.00219 0.00314 -0.11946 -0.11501 1.94889 A19 2.02257 -0.02389 -0.02667 -0.00753 -0.03652 1.98605 A20 1.86778 0.01042 0.00581 0.04045 0.04785 1.91562 A21 2.02725 -0.00785 0.02509 -0.10708 -0.08070 1.94655 A22 1.94411 0.01007 -0.01413 0.02168 0.00414 1.94825 A23 1.89288 0.00074 -0.01830 0.04949 0.03121 1.92409 A24 2.00393 -0.02885 -0.05239 -0.03849 -0.09291 1.91102 A25 2.07277 -0.01217 0.03938 -0.07661 -0.03760 2.03516 A26 1.52849 0.02613 0.02524 0.10568 0.13020 1.65869 A27 2.00459 0.00543 0.03348 -0.06370 -0.03381 1.97079 A28 1.88420 -0.00276 0.06594 0.01285 0.08267 1.96687 A29 2.09472 0.00233 -0.01045 0.05066 0.02907 2.12379 A30 2.01076 -0.00262 -0.03245 -0.07803 -0.12286 1.88790 A31 1.91285 -0.00494 -0.04828 -0.08464 -0.13202 1.78083 A32 2.11300 0.00072 -0.00718 -0.01766 -0.03548 2.07752 A33 1.62223 0.00239 0.01062 0.06827 0.08556 1.70780 A34 2.09050 0.00482 0.00085 0.04600 0.03877 2.12927 A35 1.66751 -0.00018 -0.03164 -0.06089 -0.09565 1.57186 A36 1.30772 0.00092 -0.03162 -0.02609 -0.04945 1.25827 A37 1.82735 -0.00321 -0.02146 -0.02277 -0.04293 1.78443 A38 1.81933 0.00397 -0.00345 0.02007 0.01506 1.83439 A39 1.76228 -0.00114 -0.00773 -0.05364 -0.06206 1.70022 A40 1.86686 -0.00226 -0.00221 -0.00009 -0.00128 1.86558 A41 2.26540 -0.00143 -0.00376 -0.02426 -0.03946 2.22595 A42 2.08537 0.00118 -0.00824 -0.01684 -0.03432 2.05105 A43 1.91174 0.00275 -0.00973 -0.00679 -0.02252 1.88922 A44 1.74576 -0.00099 -0.00347 -0.03208 -0.03948 1.70628 A45 1.86840 -0.00184 -0.00262 -0.00962 -0.01399 1.85441 A46 2.26111 -0.00054 -0.00370 -0.02038 -0.04392 2.21719 A47 2.11633 -0.00029 -0.00315 -0.02977 -0.05215 2.06418 A48 1.90034 0.00280 0.00146 0.00395 0.00495 1.90529 A49 2.35789 -0.00228 0.00152 0.00329 0.00504 2.36293 A50 2.02489 -0.00050 -0.00298 -0.00721 -0.00998 2.01491 A51 1.64605 0.00550 0.01175 0.02399 0.03677 1.68282 A52 1.61673 -0.00115 -0.00730 -0.03447 -0.04137 1.57535 A53 1.44841 0.00401 -0.00719 -0.00031 -0.00748 1.44093 A54 1.90520 0.00072 0.00225 0.00698 0.01042 1.91563 A55 2.35495 -0.00071 0.00123 0.00287 0.00352 2.35847 A56 2.02284 0.00020 -0.00351 -0.00992 -0.01401 2.00883 A57 1.88356 0.00052 0.00107 -0.00097 -0.00007 1.88349 D1 0.03233 0.00023 0.00296 -0.08052 -0.07851 -0.04619 D2 2.58440 0.02582 -0.04627 0.25931 0.21378 2.79817 D3 -2.64099 -0.01891 0.06213 -0.32153 -0.25803 -2.89902 D4 -0.92946 0.00401 0.02486 0.08669 0.11146 -0.81800 D5 2.83239 0.00353 -0.02929 0.03045 -0.00608 2.82631 D6 1.77363 0.02170 -0.02721 0.29898 0.27465 2.04828 D7 0.85483 0.00033 -0.02738 0.03505 0.01086 0.86569 D8 -2.96112 0.00027 0.04034 0.03616 0.07832 -2.88280 D9 -1.74195 -0.02277 0.01452 -0.26694 -0.25541 -1.99736 D10 -0.82435 -0.00439 0.02476 -0.02809 -0.00814 -0.83248 D11 1.20054 -0.02082 -0.00123 0.04033 0.04216 1.24270 D12 3.01189 -0.00660 -0.03052 -0.06589 -0.10114 2.91075 D13 0.86169 0.00705 0.06367 0.03713 0.09036 0.95205 D14 2.79627 0.00543 0.05735 0.02461 0.07200 2.86827 D15 -1.07682 0.00670 -0.01250 0.06350 0.05042 -1.02640 D16 -0.00013 0.00203 0.00648 0.04198 0.04752 0.04738 D17 -2.31252 0.00961 -0.01995 0.08609 0.06871 -2.24381 D18 -1.67477 -0.01282 0.01689 -0.17096 -0.15427 -1.82904 D19 0.85095 0.00242 -0.03179 -0.04107 -0.07120 0.77975 D20 -2.91867 0.00357 0.02140 0.04508 0.06876 -2.84991 D21 3.06872 0.00239 -0.03559 -0.01704 -0.05597 3.01275 D22 1.43366 0.00362 0.02169 0.00723 0.02703 1.46069 D23 -0.80809 -0.00102 0.02428 -0.00553 0.02407 -0.78403 D24 -0.75413 -0.00624 -0.05807 -0.09218 -0.14002 -0.89415 D25 -2.71330 -0.00467 -0.04993 -0.06457 -0.10101 -2.81431 D26 1.19076 -0.00874 0.01874 -0.06047 -0.04160 1.14916 D27 0.07557 0.00415 -0.01750 0.03818 0.02245 0.09803 D28 -1.83466 0.00312 -0.02015 0.03267 0.01424 -1.82041 D29 -0.04673 -0.00193 -0.00332 0.00316 0.00141 -0.04532 D30 1.83088 -0.00273 -0.01309 -0.04109 -0.05869 1.77219 D31 -1.90412 -0.00143 0.00749 0.05452 0.06450 -1.83963 D32 -1.87196 -0.00194 0.00989 -0.00405 0.00877 -1.86319 D33 1.25608 -0.00036 0.00910 -0.00116 0.00919 1.26527 D34 0.02572 0.00125 0.00226 -0.00301 0.00141 0.02713 D35 0.36603 0.00375 -0.00808 -0.01087 -0.02310 0.34293 D36 2.01184 0.00455 -0.01154 -0.03832 -0.05282 1.95902 D37 -1.62655 0.00175 0.00510 0.01311 0.02092 -1.60564 D38 -0.01355 0.00030 -0.00126 -0.00601 -0.00698 -0.02052 D39 3.13869 -0.00092 -0.00067 -0.00836 -0.00741 3.13128 D40 1.66364 0.00368 0.00988 0.02605 0.03440 1.69804 D41 -0.00295 -0.00180 -0.00023 0.01220 0.00949 0.00653 Item Value Threshold Converged? Maximum Force 0.064599 0.000450 NO RMS Force 0.011451 0.000300 NO Maximum Displacement 0.625025 0.001800 NO RMS Displacement 0.128057 0.001200 NO Predicted change in Energy=-6.693106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031686 -0.394360 0.037802 2 6 0 -0.011538 -0.326258 1.417235 3 6 0 1.051894 0.400957 2.049404 4 6 0 1.156356 1.722365 1.404025 5 6 0 1.161304 1.690545 -0.128299 6 6 0 0.994449 0.327049 -0.641030 7 1 0 -0.906627 -0.730033 -0.533751 8 1 0 -0.887893 -0.556156 2.039274 9 1 0 1.254516 0.290177 3.117080 10 1 0 0.207300 2.112537 1.843248 11 1 0 2.039904 2.290103 1.771264 12 1 0 2.024851 2.267871 -0.521921 13 1 0 0.173388 2.062741 -0.514415 14 1 0 1.251509 0.116605 -1.683443 15 6 0 2.965616 -0.490716 1.430864 16 6 0 2.938681 -0.476162 0.003026 17 6 0 3.850360 0.634624 1.859915 18 1 0 2.900465 -1.352237 2.082983 19 6 0 3.782521 0.677416 -0.418182 20 1 0 2.874637 -1.325439 -0.651556 21 8 0 4.308675 1.323499 0.719273 22 8 0 4.237487 1.076941 2.931190 23 8 0 4.088431 1.181833 -1.489027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381260 0.000000 3 C 2.419342 1.435049 0.000000 4 C 2.785414 2.358178 1.474295 0.000000 5 C 2.407830 2.798522 2.533258 1.532662 0.000000 6 C 1.426253 2.382283 2.692061 2.481001 1.466238 7 H 1.097666 2.184162 3.433312 3.745013 3.209350 8 H 2.182925 1.098992 2.163086 3.126364 3.734333 9 H 3.406591 2.207341 1.092365 2.235029 3.535845 10 H 3.098594 2.485377 1.919726 1.116180 2.230516 11 H 3.808243 3.343515 2.149976 1.112587 2.177096 12 H 3.410294 3.825795 3.323210 2.182001 1.110836 13 H 2.526726 3.077789 3.179066 2.182313 1.124097 14 H 2.206889 3.377220 3.748979 3.481375 2.214474 15 C 3.306618 2.981724 2.200001 2.858648 3.231784 16 C 2.971697 3.275096 2.918384 3.158006 2.805518 17 C 4.410123 4.004187 2.814590 2.940863 3.506991 18 H 3.701054 3.158419 2.547946 3.599455 4.144028 19 C 3.988082 4.332551 3.690763 3.362900 2.825109 20 H 3.128711 3.688938 3.687548 4.057956 3.507914 21 O 4.717434 4.676868 3.636888 3.250400 3.280098 22 O 5.363046 4.723901 3.373797 3.498882 4.381767 23 O 4.668078 5.246945 4.727664 4.154394 3.267788 6 7 8 9 10 6 C 0.000000 7 H 2.177848 0.000000 8 H 3.392240 2.578961 0.000000 9 H 3.767278 4.363477 2.543199 0.000000 10 H 3.158989 3.869259 2.891332 2.457703 0.000000 11 H 3.281115 4.807947 4.092067 2.535302 1.842593 12 H 2.200614 4.192985 4.797804 4.212721 2.986912 13 H 1.924266 2.994394 3.808709 4.183130 2.358433 14 H 1.094071 2.587690 4.346064 4.803661 4.184694 15 C 2.974387 4.348707 3.901792 2.526061 3.815140 16 C 2.199999 3.890884 4.335363 3.622295 4.189060 17 C 3.808615 5.497349 4.888882 2.904740 3.931461 18 H 3.724666 4.661371 3.871345 2.544805 4.394914 19 C 2.818823 4.897180 5.419737 4.363352 4.467196 20 H 2.503184 3.829666 4.689242 4.408812 5.015816 21 O 3.718525 5.743382 5.681534 4.018100 4.325180 22 O 4.882662 6.460099 5.452710 3.090578 4.300987 23 O 3.320011 5.433082 6.342973 5.481090 5.199369 11 12 13 14 15 11 H 0.000000 12 H 2.293342 0.000000 13 H 2.959713 1.862807 0.000000 14 H 4.157000 2.564202 2.513248 0.000000 15 C 2.950553 3.508306 4.254502 3.606370 0.000000 16 C 3.403922 2.939451 3.789541 2.458068 1.428166 17 C 2.454835 3.416595 4.604029 4.424675 1.494405 18 H 3.755578 4.545041 5.083846 4.366064 1.082461 19 C 3.229728 2.372702 3.867070 2.884686 2.334702 20 H 4.431588 3.694701 4.335356 2.403919 2.245331 21 O 2.681106 2.765548 4.378249 4.071351 2.366758 22 O 2.765242 4.270603 5.418569 5.579708 2.515190 23 O 4.006771 2.524506 4.129579 3.036549 3.547378 16 17 18 19 20 16 C 0.000000 17 C 2.347986 0.000000 18 H 2.257252 2.213521 0.000000 19 C 1.490041 2.279508 3.339661 0.000000 20 H 1.074174 3.331871 2.734792 2.211367 0.000000 21 O 2.372482 1.409137 3.316975 1.409987 3.309458 22 O 3.559939 1.221942 2.899653 3.403660 4.523810 23 O 2.509401 3.401694 4.537843 1.222590 2.908791 21 22 23 21 O 0.000000 22 O 2.226754 0.000000 23 O 2.223772 4.423973 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 -2.531196 0.532807 -0.573500 2 6 0 -2.435196 -0.840914 -0.466007 3 6 0 -1.230805 -1.400658 0.077585 4 6 0 -0.922101 -0.699500 1.337198 5 6 0 -0.994053 0.829315 1.255959 6 6 0 -1.425356 1.280256 -0.070873 7 1 0 -3.477593 1.055153 -0.764178 8 1 0 -3.308685 -1.506104 -0.514224 9 1 0 -1.001884 -2.462960 -0.033641 10 1 0 -1.764787 -1.160368 1.905827 11 1 0 0.064717 -1.008270 1.747931 12 1 0 -0.060501 1.279779 1.655358 13 1 0 -1.916456 1.190205 1.787489 14 1 0 -1.258684 2.322890 -0.357454 15 6 0 0.462093 -0.742227 -1.163612 16 6 0 0.371938 0.682843 -1.190170 17 6 0 1.552539 -1.090452 -0.202928 18 1 0 0.274471 -1.430226 -1.977969 19 6 0 1.387755 1.183016 -0.221581 20 1 0 0.126932 1.299997 -2.034530 21 8 0 2.073063 0.094111 0.355224 22 8 0 2.061743 -2.126949 0.196479 23 8 0 1.728787 2.284461 0.184919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665243 0.8539909 0.6495303 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 423.5465111076 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= 14.559315 Diff= 0.102D+02 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 1.076010 Diff=-0.135D+02 RMSDP= 0.564D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 0.077451 Diff=-0.999D+00 RMSDP= 0.296D-02. It= 4 PL= 0.325D-02 DiagD=F ESCF= -0.108287 Diff=-0.186D+00 RMSDP= 0.505D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -0.060146 Diff= 0.481D-01 RMSDP= 0.258D-03. It= 6 PL= 0.664D-03 DiagD=F ESCF= -0.061507 Diff=-0.136D-02 RMSDP= 0.287D-03. It= 7 PL= 0.198D-03 DiagD=F ESCF= -0.062599 Diff=-0.109D-02 RMSDP= 0.431D-04. It= 8 PL= 0.158D-03 DiagD=F ESCF= -0.062137 Diff= 0.463D-03 RMSDP= 0.313D-04. It= 9 PL= 0.105D-03 DiagD=F ESCF= -0.062152 Diff=-0.151D-04 RMSDP= 0.652D-04. It= 10 PL= 0.307D-04 DiagD=F ESCF= -0.062193 Diff=-0.415D-04 RMSDP= 0.836D-05. It= 11 PL= 0.247D-04 DiagD=F ESCF= -0.062171 Diff= 0.228D-04 RMSDP= 0.628D-05. 3-point extrapolation. It= 12 PL= 0.181D-04 DiagD=F ESCF= -0.062171 Diff=-0.602D-06 RMSDP= 0.166D-04. It= 13 PL= 0.716D-04 DiagD=F ESCF= -0.062171 Diff=-0.252D-06 RMSDP= 0.717D-05. It= 14 PL= 0.199D-04 DiagD=F ESCF= -0.062171 Diff= 0.511D-06 RMSDP= 0.550D-05. It= 15 PL= 0.151D-04 DiagD=F ESCF= -0.062171 Diff=-0.459D-06 RMSDP= 0.173D-04. It= 16 PL= 0.204D-05 DiagD=F ESCF= -0.062174 Diff=-0.260D-05 RMSDP= 0.337D-06. It= 17 PL= 0.145D-05 DiagD=F ESCF= -0.062172 Diff= 0.194D-05 RMSDP= 0.215D-06. It= 18 PL= 0.709D-06 DiagD=F ESCF= -0.062172 Diff=-0.706D-09 RMSDP= 0.287D-06. It= 19 PL= 0.395D-06 DiagD=F ESCF= -0.062172 Diff=-0.937D-09 RMSDP= 0.814D-07. Energy= -0.002284823027 NIter= 20. Dipole moment= -2.305563 -0.118365 -0.615360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392173 0.011263902 0.013875628 2 6 -0.003004697 0.000728098 -0.004026651 3 6 0.020498697 -0.035793374 -0.016900799 4 6 0.011866297 0.010714672 -0.000334680 5 6 -0.013459323 0.008083511 0.018120467 6 6 0.034979440 -0.036174504 -0.001068415 7 1 0.005163842 -0.014318312 0.000669188 8 1 0.003982483 -0.017297506 -0.000042789 9 1 0.000716339 0.000899110 0.003509364 10 1 -0.005192035 0.025853458 -0.007180872 11 1 0.002058880 0.005512015 0.001724351 12 1 0.000384122 0.001026606 -0.004224009 13 1 0.000275113 0.024731989 0.001232466 14 1 -0.003127831 0.000731680 -0.005342966 15 6 -0.024399269 0.019359809 0.004045307 16 6 -0.019069649 0.019568299 0.003957302 17 6 -0.001753379 0.000080258 -0.003052798 18 1 -0.004524568 -0.007047936 0.000947266 19 6 0.002003347 0.001394474 -0.000045931 20 1 -0.003686389 -0.011997585 -0.005011295 21 8 -0.001465587 -0.002722531 0.000086792 22 8 -0.001624266 -0.002192783 -0.000724853 23 8 -0.000229396 -0.002403351 -0.000212072 ------------------------------------------------------------------- Cartesian Forces: Max 0.036174504 RMS 0.011891362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033649262 RMS 0.007119764 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2335465E-02 0.5931913E-01 0.3937120E-01 Update second derivatives using D2CorL and points 5 6 Trust test= 9.77D-01 RLast= 1.17D+00 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.794 Quartic linear search produced a step of 0.51884. Iteration 1 RMS(Cart)= 0.06504404 RMS(Int)= 0.00772734 Iteration 2 RMS(Cart)= 0.00731268 RMS(Int)= 0.00320831 Iteration 3 RMS(Cart)= 0.00008345 RMS(Int)= 0.00320634 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00320634 Iteration 1 RMS(Cart)= 0.00049622 RMS(Int)= 0.00017548 Iteration 2 RMS(Cart)= 0.00007322 RMS(Int)= 0.00018693 Iteration 3 RMS(Cart)= 0.00001637 RMS(Int)= 0.00019158 Iteration 4 RMS(Cart)= 0.00000499 RMS(Int)= 0.00019281 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00019315 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00019326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61020 -0.00767 0.05788 0.00000 0.06035 2.67056 R2 2.69523 -0.00892 -0.00859 0.00000 -0.00872 2.68651 R3 2.07429 -0.00009 0.01229 0.00000 0.01229 2.08658 R4 4.77482 0.01928 0.20079 0.00000 0.20033 4.97515 R5 2.71185 -0.00940 -0.00498 0.00000 -0.00225 2.70960 R6 2.07679 0.00042 0.00994 0.00000 0.00994 2.08674 R7 4.69668 0.02077 0.19203 0.00000 0.19193 4.88862 R8 2.78601 0.01781 0.00107 0.00000 -0.00074 2.78528 R9 2.06427 0.00347 -0.00390 0.00000 -0.00390 2.06037 R10 4.15740 -0.03365 0.00000 0.00000 0.00000 4.15740 R11 4.81492 -0.00162 0.17296 0.00000 0.16972 4.98464 R12 2.89631 -0.00783 -0.01931 0.00000 -0.02333 2.87298 R13 2.10927 0.00366 -0.02080 0.00000 -0.02076 2.08851 R14 2.10248 0.00502 0.02614 0.00000 0.02614 2.12863 R15 2.77079 0.01491 0.00511 0.00000 0.00321 2.77400 R16 2.09918 0.00337 0.01970 0.00000 0.01989 2.11906 R17 2.12424 0.00124 -0.01891 0.00000 -0.01874 2.10549 R18 2.06749 0.00422 -0.00808 0.00000 -0.00808 2.05942 R19 4.15740 -0.03332 0.00000 0.00000 0.00000 4.15740 R20 4.73033 -0.00068 0.27530 0.00000 0.26814 4.99848 R21 4.48376 0.00631 0.09404 0.00000 0.09510 4.57886 R22 2.69884 -0.00674 0.02285 0.00000 0.02501 2.72385 R23 2.82402 -0.00448 -0.00626 0.00000 -0.00628 2.81773 R24 2.04555 0.00609 0.00735 0.00000 0.01004 2.05559 R25 2.81577 -0.00174 -0.00401 0.00000 -0.00344 2.81233 R26 2.02990 0.01197 0.00282 0.00000 0.00831 2.03821 R27 2.66288 0.00019 -0.00157 0.00000 -0.00215 2.66074 R28 2.30913 -0.00194 0.00138 0.00000 0.00138 2.31051 R29 2.66449 -0.00179 -0.00039 0.00000 -0.00074 2.66375 R30 2.31036 -0.00086 0.00133 0.00000 0.00133 2.31169 A1 2.02627 0.00551 -0.01552 0.00000 -0.01859 2.00768 A2 2.14923 -0.00309 0.01311 0.00000 0.00966 2.15889 A3 2.07183 0.00165 0.03137 0.00000 0.02805 2.09987 A4 2.06659 -0.00055 -0.00285 0.00000 -0.00917 2.05742 A5 2.14518 -0.00154 0.02119 0.00000 0.01073 2.15591 A6 2.03486 0.00553 0.03672 0.00000 0.02622 2.06108 A7 1.89006 0.00415 0.01300 0.00000 0.01644 1.90650 A8 2.11371 -0.00008 0.02223 0.00000 0.01896 2.13267 A9 1.89164 -0.00428 -0.06105 0.00000 -0.06249 1.82915 A10 1.76680 -0.00654 -0.06291 0.00000 -0.05957 1.70724 A11 2.10089 -0.00301 -0.00685 0.00000 -0.01039 2.09050 A12 1.75032 0.00269 0.05104 0.00000 0.05233 1.80266 A13 2.17863 0.00439 0.03565 0.00000 0.03307 2.21170 A14 1.64320 -0.00039 -0.03128 0.00000 -0.02982 1.61339 A15 1.35181 -0.00030 -0.01292 0.00000 -0.01072 1.34109 A16 2.00345 -0.00692 0.00727 0.00000 0.00445 2.00790 A17 1.65169 0.00945 0.08991 0.00000 0.08993 1.74162 A18 1.94889 0.00831 -0.05967 0.00000 -0.05865 1.89024 A19 1.98605 -0.01436 -0.01895 0.00000 -0.02073 1.96532 A20 1.91562 0.00479 0.02482 0.00000 0.02602 1.94164 A21 1.94655 -0.00113 -0.04187 0.00000 -0.04088 1.90567 A22 1.94825 0.00325 0.00215 0.00000 0.00036 1.94861 A23 1.92409 0.00176 0.01619 0.00000 0.01705 1.94114 A24 1.91102 -0.00863 -0.04820 0.00000 -0.04797 1.86306 A25 2.03516 -0.00744 -0.01951 0.00000 -0.01979 2.01537 A26 1.65869 0.01166 0.06755 0.00000 0.06829 1.72698 A27 1.97079 -0.00013 -0.01754 0.00000 -0.01781 1.95297 A28 1.96687 -0.00364 0.04289 0.00000 0.04560 2.01247 A29 2.12379 0.00097 0.01508 0.00000 0.01017 2.13395 A30 1.88790 -0.00383 -0.06375 0.00000 -0.07045 1.81745 A31 1.78083 -0.00498 -0.06850 0.00000 -0.06773 1.71310 A32 2.07752 0.00171 -0.01841 0.00000 -0.02354 2.05398 A33 1.70780 0.00280 0.04439 0.00000 0.04869 1.75649 A34 2.12927 0.00637 0.02011 0.00000 0.01569 2.14495 A35 1.57186 0.00335 -0.04963 0.00000 -0.04921 1.52265 A36 1.25827 0.00214 -0.02566 0.00000 -0.01994 1.23832 A37 1.78443 0.00047 -0.02227 0.00000 -0.02168 1.76274 A38 1.83439 0.00145 0.00781 0.00000 0.00731 1.84170 A39 1.70022 -0.00057 -0.03220 0.00000 -0.03258 1.66765 A40 1.86558 -0.00065 -0.00067 0.00000 -0.00028 1.86529 A41 2.22595 -0.00285 -0.02047 0.00000 -0.02716 2.19879 A42 2.05105 0.00488 -0.01781 0.00000 -0.02296 2.02809 A43 1.88922 -0.00086 -0.01168 0.00000 -0.01570 1.87352 A44 1.70628 -0.00197 -0.02048 0.00000 -0.02322 1.68307 A45 1.85441 0.00259 -0.00726 0.00000 -0.00892 1.84549 A46 2.21719 -0.00201 -0.02279 0.00000 -0.03628 2.18090 A47 2.06418 0.00339 -0.02706 0.00000 -0.03973 2.02445 A48 1.90529 0.00099 0.00257 0.00000 0.00272 1.90800 A49 2.36293 -0.00286 0.00261 0.00000 0.00254 2.36547 A50 2.01491 0.00187 -0.00518 0.00000 -0.00526 2.00964 A51 1.68282 0.00300 0.01908 0.00000 0.02025 1.70307 A52 1.57535 -0.00127 -0.02147 0.00000 -0.02169 1.55366 A53 1.44093 0.00287 -0.00388 0.00000 -0.00386 1.43707 A54 1.91563 -0.00173 0.00541 0.00000 0.00664 1.92226 A55 2.35847 -0.00119 0.00183 0.00000 0.00123 2.35970 A56 2.00883 0.00305 -0.00727 0.00000 -0.00787 2.00097 A57 1.88349 -0.00123 -0.00003 0.00000 -0.00020 1.88329 D1 -0.04619 0.00322 -0.04073 0.00000 -0.04051 -0.08669 D2 2.79817 0.01780 0.11091 0.00000 0.11180 2.90997 D3 -2.89902 -0.01315 -0.13388 0.00000 -0.13366 -3.03268 D4 -0.81800 -0.00061 0.05783 0.00000 0.05644 -0.76156 D5 2.82631 0.00094 -0.00315 0.00000 -0.00991 2.81640 D6 2.04828 0.01414 0.14250 0.00000 0.14332 2.19160 D7 0.86569 -0.00050 0.00564 0.00000 0.00873 0.87442 D8 -2.88280 0.00014 0.04063 0.00000 0.04434 -2.83846 D9 -1.99736 -0.01304 -0.13251 0.00000 -0.13292 -2.13028 D10 -0.83248 0.00274 -0.00422 0.00000 -0.00750 -0.83998 D11 1.24270 -0.01084 0.02187 0.00000 0.02461 1.26731 D12 2.91075 0.00092 -0.05247 0.00000 -0.05384 2.85691 D13 0.95205 0.00145 0.04688 0.00000 0.04404 0.99609 D14 2.86827 0.00092 0.03736 0.00000 0.03455 2.90282 D15 -1.02640 -0.00287 0.02616 0.00000 0.02649 -0.99991 D16 0.04738 -0.00295 0.02465 0.00000 0.02391 0.07129 D17 -2.24381 0.00297 0.03565 0.00000 0.03613 -2.20768 D18 -1.82904 -0.00169 -0.08004 0.00000 -0.07957 -1.90861 D19 0.77975 -0.00160 -0.03694 0.00000 -0.03663 0.74312 D20 -2.84991 -0.00328 0.03567 0.00000 0.03601 -2.81391 D21 3.01275 -0.00266 -0.02904 0.00000 -0.02960 2.98315 D22 1.46069 0.00084 0.01402 0.00000 0.01424 1.47493 D23 -0.78403 0.00107 0.01249 0.00000 0.01522 -0.76880 D24 -0.89415 0.00270 -0.07265 0.00000 -0.06846 -0.96261 D25 -2.81431 0.00090 -0.05241 0.00000 -0.04608 -2.86039 D26 1.14916 -0.00131 -0.02159 0.00000 -0.02221 1.12695 D27 0.09803 0.00222 0.01165 0.00000 0.01280 0.11083 D28 -1.82041 0.00398 0.00739 0.00000 0.00812 -1.81229 D29 -0.04532 -0.00038 0.00073 0.00000 0.00208 -0.04324 D30 1.77219 -0.00184 -0.03045 0.00000 -0.03310 1.73909 D31 -1.83963 -0.00007 0.03346 0.00000 0.03533 -1.80430 D32 -1.86319 -0.00053 0.00455 0.00000 0.00583 -1.85736 D33 1.26527 0.00014 0.00477 0.00000 0.00540 1.27067 D34 0.02713 0.00067 0.00073 0.00000 0.00195 0.02908 D35 0.34293 0.00144 -0.01198 0.00000 -0.01440 0.32853 D36 1.95902 0.00095 -0.02741 0.00000 -0.02931 1.92971 D37 -1.60564 0.00241 0.01085 0.00000 0.01276 -1.59288 D38 -0.02052 0.00053 -0.00362 0.00000 -0.00331 -0.02384 D39 3.13128 0.00005 -0.00384 0.00000 -0.00303 3.12825 D40 1.69804 0.00113 0.01785 0.00000 0.01720 1.71524 D41 0.00653 -0.00151 0.00492 0.00000 0.00329 0.00982 Item Value Threshold Converged? Maximum Force 0.020767 0.000450 NO RMS Force 0.005805 0.000300 NO Maximum Displacement 0.300527 0.001800 NO RMS Displacement 0.067366 0.001200 NO Predicted change in Energy=-1.095531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002073 -0.406199 0.023393 2 6 0 0.004913 -0.313063 1.433501 3 6 0 1.044867 0.458373 2.049403 4 6 0 1.120353 1.778675 1.398636 5 6 0 1.139533 1.746891 -0.121226 6 6 0 0.980397 0.381550 -0.636348 7 1 0 -0.809493 -0.889065 -0.554627 8 1 0 -0.813608 -0.687025 2.073462 9 1 0 1.291647 0.361052 3.106942 10 1 0 0.200725 2.239957 1.802317 11 1 0 2.017745 2.323494 1.806904 12 1 0 2.015384 2.316812 -0.528068 13 1 0 0.169691 2.175409 -0.463536 14 1 0 1.285490 0.189652 -1.664818 15 6 0 2.914388 -0.519860 1.426544 16 6 0 2.891988 -0.512500 -0.014662 17 6 0 3.808887 0.594979 1.851193 18 1 0 2.913520 -1.403282 2.061223 19 6 0 3.752090 0.630251 -0.425929 20 1 0 2.943511 -1.391196 -0.638006 21 8 0 4.278209 1.275598 0.711474 22 8 0 4.200805 1.040298 2.920312 23 8 0 4.075630 1.133102 -1.493127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413198 0.000000 3 C 2.438911 1.433860 0.000000 4 C 2.815104 2.370821 1.473905 0.000000 5 C 2.441306 2.819211 2.526039 1.520315 0.000000 6 C 1.421637 2.391303 2.687623 2.472389 1.467935 7 H 1.104171 2.224340 3.469180 3.828365 3.306782 8 H 2.222664 1.104253 2.183219 3.205507 3.815149 9 H 3.430840 2.215970 1.090303 2.226502 3.516356 10 H 3.194971 2.586944 1.986874 1.105194 2.196472 11 H 3.835597 3.338016 2.117540 1.126420 2.195772 12 H 3.433516 3.847855 3.322507 2.191542 1.121359 13 H 2.632736 3.133431 3.166861 2.128106 1.114180 14 H 2.205201 3.390012 3.731695 3.454998 2.197493 15 C 3.238441 2.916823 2.200000 2.915923 3.268618 16 C 2.896263 3.236071 2.935100 3.222668 2.861347 17 C 4.343573 3.933093 2.774482 2.972231 3.513230 18 H 3.694267 3.169007 2.637757 3.712051 4.222997 19 C 3.920441 4.288199 3.672310 3.402051 2.857478 20 H 3.175552 3.753514 3.774641 4.185678 3.656363 21 O 4.650023 4.615867 3.593385 3.270678 3.281279 22 O 5.305533 4.652709 3.325216 3.514240 4.372827 23 O 4.614861 5.217977 4.710658 4.184820 3.298411 6 7 8 9 10 6 C 0.000000 7 H 2.196553 0.000000 8 H 3.421020 2.635846 0.000000 9 H 3.756264 4.402803 2.568784 0.000000 10 H 3.163645 4.045553 3.109601 2.534254 0.000000 11 H 3.288878 4.887805 4.141357 2.463431 1.818944 12 H 2.197308 4.272971 4.877929 4.190715 2.954587 13 H 1.976117 3.218400 3.949274 4.159205 2.266984 14 H 1.089797 2.604824 4.376015 4.774841 4.171509 15 C 2.967892 4.234223 3.787400 2.496604 3.888671 16 C 2.200000 3.759565 4.257013 3.615051 4.256798 17 C 3.772766 5.414775 4.802124 2.822786 3.965749 18 H 3.768219 4.579073 3.795347 2.614742 4.549668 19 C 2.790772 4.809669 5.369149 4.313632 4.490926 20 H 2.645079 3.787364 4.686561 4.452377 5.163654 21 O 3.673079 5.672168 5.624367 3.936269 4.329642 22 O 4.843016 6.395368 5.370767 2.993226 4.323162 23 O 3.298389 5.369764 6.319657 5.432058 5.205762 11 12 13 14 15 11 H 0.000000 12 H 2.334983 0.000000 13 H 2.931233 1.852226 0.000000 14 H 4.140330 2.519872 2.575135 0.000000 15 C 3.005546 3.560256 4.286052 3.565562 0.000000 16 C 3.482136 3.006165 3.851915 2.407669 1.441399 17 C 2.489561 3.441256 4.593416 4.346740 1.491080 18 H 3.841348 4.620625 5.168175 4.367070 1.087774 19 C 3.295538 2.423028 3.901603 2.795190 2.335841 20 H 4.542417 3.823981 4.521635 2.510469 2.241081 21 O 2.721719 2.782259 4.366947 3.972708 2.365376 22 O 2.766229 4.277485 5.384123 5.499643 2.514022 23 O 4.067202 2.564590 4.171668 2.950331 3.550387 16 17 18 19 20 16 C 0.000000 17 C 2.355552 0.000000 18 H 2.259038 2.199737 0.000000 19 C 1.488219 2.278103 3.320298 0.000000 20 H 1.078573 3.299982 2.699423 2.187470 0.000000 21 O 2.376169 1.408001 3.295542 1.409595 3.273272 22 O 3.569069 1.222671 2.892442 3.401002 4.489386 23 O 2.508959 3.397823 4.518534 1.223295 2.895688 21 22 23 21 O 0.000000 22 O 2.222684 0.000000 23 O 2.218470 4.416189 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 -2.470332 0.573400 -0.630961 2 6 0 -2.396955 -0.832263 -0.505035 3 6 0 -1.225102 -1.390664 0.103982 4 6 0 -0.963100 -0.697861 1.378256 5 6 0 -1.004860 0.820157 1.305912 6 6 0 -1.399231 1.288043 -0.028399 7 1 0 -3.365229 1.110217 -0.991767 8 1 0 -3.240819 -1.509268 -0.726235 9 1 0 -0.958568 -2.442213 -0.005408 10 1 0 -1.781642 -1.116601 1.991526 11 1 0 0.024255 -1.060317 1.781466 12 1 0 -0.064549 1.272087 1.717032 13 1 0 -1.905465 1.144066 1.876341 14 1 0 -1.166614 2.319447 -0.292506 15 6 0 0.439674 -0.738232 -1.177756 16 6 0 0.366042 0.701066 -1.202823 17 6 0 1.516019 -1.099767 -0.211271 18 1 0 0.320621 -1.399248 -2.033406 19 6 0 1.382349 1.174374 -0.224103 20 1 0 0.253410 1.298666 -2.093614 21 8 0 2.046233 0.074648 0.356258 22 8 0 2.013007 -2.141683 0.191643 23 8 0 1.742956 2.266241 0.193318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2452136 0.8627279 0.6608977 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 423.4056805522 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= 13.770710 Diff= 0.943D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.664781 Diff=-0.131D+02 RMSDP= 0.532D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -0.256081 Diff=-0.921D+00 RMSDP= 0.258D-02. It= 4 PL= 0.320D-02 DiagD=F ESCF= -0.406953 Diff=-0.151D+00 RMSDP= 0.371D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -0.365636 Diff= 0.413D-01 RMSDP= 0.171D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -0.366280 Diff=-0.644D-03 RMSDP= 0.175D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= -0.366717 Diff=-0.437D-03 RMSDP= 0.266D-04. It= 8 PL= 0.794D-04 DiagD=F ESCF= -0.366536 Diff= 0.180D-03 RMSDP= 0.192D-04. It= 9 PL= 0.505D-04 DiagD=F ESCF= -0.366542 Diff=-0.571D-05 RMSDP= 0.336D-04. It= 10 PL= 0.228D-04 DiagD=F ESCF= -0.366554 Diff=-0.117D-04 RMSDP= 0.638D-05. It= 11 PL= 0.180D-04 DiagD=F ESCF= -0.366549 Diff= 0.509D-05 RMSDP= 0.485D-05. 3-point extrapolation. It= 12 PL= 0.132D-04 DiagD=F ESCF= -0.366549 Diff=-0.358D-06 RMSDP= 0.133D-04. It= 13 PL= 0.535D-04 DiagD=F ESCF= -0.366549 Diff=-0.140D-06 RMSDP= 0.550D-05. It= 14 PL= 0.144D-04 DiagD=F ESCF= -0.366549 Diff= 0.286D-06 RMSDP= 0.422D-05. It= 15 PL= 0.110D-04 DiagD=F ESCF= -0.366549 Diff=-0.271D-06 RMSDP= 0.131D-04. It= 16 PL= 0.149D-05 DiagD=F ESCF= -0.366551 Diff=-0.150D-05 RMSDP= 0.223D-06. It= 17 PL= 0.131D-05 DiagD=F ESCF= -0.366550 Diff= 0.112D-05 RMSDP= 0.169D-06. It= 18 PL= 0.674D-06 DiagD=F ESCF= -0.366550 Diff=-0.440D-09 RMSDP= 0.258D-06. It= 19 PL= 0.268D-06 DiagD=F ESCF= -0.366550 Diff=-0.789D-09 RMSDP= 0.626D-07. Energy= -0.013470715695 NIter= 20. Dipole moment= -2.271889 -0.099784 -0.699828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002724619 0.015836902 0.041593456 2 6 -0.000927630 -0.006785335 -0.028230034 3 6 0.008232860 -0.038915158 -0.021092792 4 6 0.029312811 0.012378527 0.009343787 5 6 -0.005128593 0.006919594 0.014013312 6 6 0.031606787 -0.038076340 -0.000480240 7 1 0.009644702 -0.007448358 0.005621509 8 1 0.007895915 -0.010944418 -0.005260830 9 1 -0.001262871 0.000481995 0.005480051 10 1 -0.010157656 0.019294848 -0.002100561 11 1 -0.001521980 0.004197104 -0.004113157 12 1 -0.002897555 -0.002528530 -0.000866481 13 1 -0.004063507 0.019834041 -0.005553165 14 1 -0.004772831 -0.000234042 -0.010098286 15 6 -0.019574692 0.017802718 -0.005203230 16 6 -0.011262405 0.020471107 0.016787012 17 6 -0.001017761 0.003093418 -0.002024799 18 1 -0.008963366 -0.003551093 0.000113015 19 6 0.002203869 0.005700910 -0.002054461 20 1 -0.010204665 -0.009293110 -0.005053160 21 8 -0.001367174 -0.002506325 -0.000003122 22 8 -0.002106365 -0.002737804 -0.000527628 23 8 -0.000943275 -0.002990650 -0.000290196 ------------------------------------------------------------------- Cartesian Forces: Max 0.041593456 RMS 0.013268983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037145933 RMS 0.007411327 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4776686E-03 0.7105138E-02 0.6722862E-01 Update second derivatives using D2CorL and points 6 7 RFO step: Lambda= 6.04324925D-03. Quartic linear search produced a step of 0.23757. Iteration 1 RMS(Cart)= 0.09410857 RMS(Int)= 0.04219918 Iteration 2 RMS(Cart)= 0.04642757 RMS(Int)= 0.00927238 Iteration 3 RMS(Cart)= 0.00348946 RMS(Int)= 0.00879398 Iteration 4 RMS(Cart)= 0.00001752 RMS(Int)= 0.00879397 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00879397 Iteration 1 RMS(Cart)= 0.00052138 RMS(Int)= 0.00024146 Iteration 2 RMS(Cart)= 0.00015631 RMS(Int)= 0.00026518 Iteration 3 RMS(Cart)= 0.00004659 RMS(Int)= 0.00028000 Iteration 4 RMS(Cart)= 0.00001381 RMS(Int)= 0.00028491 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00028640 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00028684 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00028697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67056 -0.03715 0.01434 -0.01148 0.00685 2.67741 R2 2.68651 -0.00909 -0.00207 -0.00304 0.00789 2.69439 R3 2.08658 -0.00674 0.00292 0.02382 0.02674 2.11332 R4 4.97515 0.01394 0.04759 0.08314 0.13036 5.10551 R5 2.70960 -0.01261 -0.00053 -0.08282 -0.08025 2.62935 R6 2.08674 -0.00520 0.00236 -0.01971 -0.01735 2.06939 R7 4.88862 0.01677 0.04560 0.38169 0.41011 5.29873 R8 2.78528 0.01478 -0.00017 0.01649 0.02380 2.80908 R9 2.06037 0.00499 -0.00093 0.01272 0.01179 2.07217 R10 4.15740 -0.02667 0.00000 0.00000 0.00000 4.15740 R11 4.98464 -0.00739 0.04032 -0.16170 -0.12129 4.86335 R12 2.87298 -0.00247 -0.00554 0.00047 -0.00832 2.86466 R13 2.08851 0.00901 -0.00493 0.02304 0.02559 2.11410 R14 2.12863 -0.00067 0.00621 -0.00611 0.00010 2.12872 R15 2.77400 0.01096 0.00076 0.07543 0.08086 2.85485 R16 2.11906 -0.00212 0.00472 0.02870 0.03378 2.15284 R17 2.10549 0.00761 -0.00445 -0.01549 -0.01975 2.08574 R18 2.05942 0.00824 -0.00192 0.01180 0.00988 2.06930 R19 4.15740 -0.02808 0.00000 0.00000 0.00000 4.15740 R20 4.99848 -0.00927 0.06370 -0.20884 -0.14875 4.84972 R21 4.57886 0.00330 0.02259 0.16139 0.18314 4.76200 R22 2.72385 -0.01613 0.00594 -0.03176 -0.02716 2.69669 R23 2.81773 -0.00215 -0.00149 -0.02325 -0.02544 2.79229 R24 2.05559 0.00623 0.00239 0.00916 0.01120 2.06679 R25 2.81233 -0.00027 -0.00082 0.00858 0.00728 2.81960 R26 2.03821 0.01426 0.00197 0.04900 0.05372 2.09193 R27 2.66074 0.00175 -0.00051 0.02128 0.02137 2.68211 R28 2.31051 -0.00213 0.00033 -0.00065 -0.00032 2.31019 R29 2.66375 -0.00071 -0.00018 0.00353 0.00442 2.66817 R30 2.31169 -0.00123 0.00032 -0.00436 -0.00404 2.30765 A1 2.00768 0.01068 -0.00442 0.12345 0.07850 2.08619 A2 2.15889 -0.00713 0.00230 -0.03024 -0.06113 2.09776 A3 2.09987 -0.00102 0.00666 -0.01074 -0.03731 2.06256 A4 2.05742 0.00156 -0.00218 -0.06285 -0.08845 1.96897 A5 2.15591 -0.00483 0.00255 0.02411 0.03731 2.19322 A6 2.06108 0.00433 0.00623 0.03341 0.05058 2.11166 A7 1.90650 0.00609 0.00391 0.24217 0.23536 2.14186 A8 2.13267 -0.00181 0.00451 -0.03433 -0.04411 2.08856 A9 1.82915 -0.00340 -0.01484 -0.16203 -0.18497 1.64419 A10 1.70724 -0.00596 -0.01415 -0.22564 -0.24247 1.46477 A11 2.09050 -0.00313 -0.00247 -0.05896 -0.07588 2.01462 A12 1.80266 0.00106 0.01243 -0.05041 -0.03064 1.77201 A13 2.21170 0.00351 0.00786 -0.02621 -0.01274 2.19896 A14 1.61339 -0.00009 -0.00708 -0.06146 -0.06393 1.54946 A15 1.34109 -0.00095 -0.00255 -0.04809 -0.04179 1.29930 A16 2.00790 -0.01000 0.00106 -0.05605 -0.07591 1.93198 A17 1.74162 0.00347 0.02136 -0.03180 -0.00029 1.74133 A18 1.89024 0.01384 -0.01393 0.11440 0.10139 1.99163 A19 1.96532 -0.00873 -0.00492 -0.14768 -0.16268 1.80265 A20 1.94164 0.00083 0.00618 0.06950 0.07666 2.01829 A21 1.90567 0.00177 -0.00971 0.05195 0.04304 1.94871 A22 1.94861 0.00011 0.00009 0.06979 0.06571 2.01432 A23 1.94114 0.00217 0.00405 -0.03515 -0.03272 1.90842 A24 1.86306 0.00182 -0.01140 0.12139 0.10089 1.96395 A25 2.01537 -0.00538 -0.00470 -0.13332 -0.13478 1.88059 A26 1.72698 0.00531 0.01622 0.12645 0.13429 1.86127 A27 1.95297 -0.00340 -0.00423 -0.11641 -0.12896 1.82401 A28 2.01247 -0.00505 0.01083 -0.16268 -0.15078 1.86169 A29 2.13395 0.00003 0.00241 -0.00764 -0.01621 2.11774 A30 1.81745 -0.00344 -0.01674 -0.00328 -0.02172 1.79573 A31 1.71310 -0.00495 -0.01609 -0.01327 -0.02813 1.68498 A32 2.05398 0.00351 -0.00559 0.07326 0.04864 2.10262 A33 1.75649 0.00235 0.01157 0.05990 0.06761 1.82410 A34 2.14495 0.00781 0.00373 0.11960 0.11545 2.26040 A35 1.52265 0.00541 -0.01169 0.18925 0.17576 1.69841 A36 1.23832 0.00258 -0.00474 0.16389 0.15448 1.39280 A37 1.76274 0.00219 -0.00515 0.02726 0.02149 1.78423 A38 1.84170 0.00082 0.00174 0.05560 0.05340 1.89511 A39 1.66765 -0.00018 -0.00774 0.02596 0.01790 1.68555 A40 1.86529 0.00017 -0.00007 0.00540 0.00746 1.87275 A41 2.19879 -0.00318 -0.00645 -0.03421 -0.03954 2.15925 A42 2.02809 0.00777 -0.00545 0.05295 0.04369 2.07179 A43 1.87352 -0.00122 -0.00373 -0.03473 -0.04080 1.83272 A44 1.68307 -0.00209 -0.00552 -0.01878 -0.02322 1.65985 A45 1.84549 0.00518 -0.00212 0.01861 0.01398 1.85947 A46 2.18090 -0.00163 -0.00862 0.03729 0.01816 2.19906 A47 2.02445 0.00761 -0.00944 0.09553 0.07902 2.10346 A48 1.90800 0.00003 0.00065 -0.00747 -0.00894 1.89906 A49 2.36547 -0.00321 0.00060 0.00043 0.00210 2.36757 A50 2.00964 0.00318 -0.00125 0.00705 0.00683 2.01647 A51 1.70307 0.00160 0.00481 -0.01891 -0.01587 1.68720 A52 1.55366 -0.00122 -0.00515 0.01345 0.00917 1.56283 A53 1.43707 0.00241 -0.00092 0.00894 0.00803 1.44510 A54 1.92226 -0.00338 0.00158 -0.02507 -0.02281 1.89945 A55 2.35970 -0.00132 0.00029 -0.00116 -0.00122 2.35848 A56 2.00097 0.00476 -0.00187 0.02617 0.02395 2.02492 A57 1.88329 -0.00201 -0.00005 0.00706 0.00652 1.88981 D1 -0.08669 0.00473 -0.00962 0.46855 0.45273 0.36603 D2 2.90997 0.01383 0.02656 0.42720 0.45154 -2.92167 D3 -3.03268 -0.00992 -0.03175 -0.00826 -0.03568 -3.06836 D4 -0.76156 -0.00251 0.01341 -0.26352 -0.25271 -1.01427 D5 2.81640 0.00045 -0.00235 -0.03746 -0.04900 2.76740 D6 2.19160 0.01079 0.03405 0.19272 0.22266 2.41426 D7 0.87442 -0.00102 0.00207 -0.39165 -0.38637 0.48805 D8 -2.83846 0.00014 0.01053 -0.15248 -0.12180 -2.96026 D9 -2.13028 -0.00886 -0.03158 -0.35237 -0.38484 -2.51511 D10 -0.83998 0.00610 -0.00178 0.26227 0.27732 -0.56267 D11 1.26731 -0.00695 0.00585 0.03722 0.06053 1.32784 D12 2.85691 0.00458 -0.01279 0.02389 0.01678 2.87368 D13 0.99609 -0.00170 0.01046 0.11330 0.10922 1.10531 D14 2.90282 -0.00142 0.00821 0.13864 0.13574 3.03856 D15 -0.99991 -0.00754 0.00629 -0.07206 -0.06983 -1.06974 D16 0.07129 -0.00535 0.00568 -0.24665 -0.23230 -0.16101 D17 -2.20768 0.00009 0.00858 -0.09311 -0.07625 -2.28394 D18 -1.90861 0.00278 -0.01890 -0.06715 -0.10240 -2.01101 D19 0.74312 -0.00299 -0.00870 0.13179 0.12022 0.86333 D20 -2.81391 -0.00659 0.00855 -0.10111 -0.09773 -2.91164 D21 2.98315 -0.00458 -0.00703 0.02861 0.01801 3.00116 D22 1.47493 -0.00063 0.00338 -0.06483 -0.05336 1.42157 D23 -0.76880 0.00194 0.00362 -0.01430 -0.01137 -0.78017 D24 -0.96261 0.00826 -0.01626 0.06994 0.05604 -0.90658 D25 -2.86039 0.00375 -0.01095 0.06472 0.05746 -2.80293 D26 1.12695 0.00245 -0.00528 -0.08515 -0.09108 1.03587 D27 0.11083 0.00073 0.00304 0.04055 0.04641 0.15724 D28 -1.81229 0.00426 0.00193 0.06462 0.06873 -1.74357 D29 -0.04324 0.00025 0.00049 0.01390 0.01390 -0.02934 D30 1.73909 -0.00053 -0.00786 -0.01214 -0.02106 1.71803 D31 -1.80430 0.00009 0.00839 -0.03663 -0.02919 -1.83349 D32 -1.85736 -0.00071 0.00139 -0.01899 -0.01421 -1.87157 D33 1.27067 0.00005 0.00128 -0.01815 -0.01539 1.25528 D34 0.02908 0.00014 0.00046 0.05037 0.05116 0.08024 D35 0.32853 0.00136 -0.00342 0.01286 0.00666 0.33519 D36 1.92971 0.00015 -0.00696 0.01668 0.00769 1.93739 D37 -1.59288 0.00222 0.00303 0.05202 0.05498 -1.53789 D38 -0.02384 0.00052 -0.00079 -0.01541 -0.01575 -0.03959 D39 3.12825 -0.00001 -0.00072 -0.01603 -0.01483 3.11342 D40 1.71524 0.00023 0.00409 -0.04091 -0.03870 1.67654 D41 0.00982 -0.00092 0.00078 -0.02489 -0.02437 -0.01455 Item Value Threshold Converged? Maximum Force 0.037146 0.000450 NO RMS Force 0.006625 0.000300 NO Maximum Displacement 0.792773 0.001800 NO RMS Displacement 0.131710 0.001200 NO Predicted change in Energy=-3.098448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021919 -0.301950 0.054062 2 6 0 0.140460 -0.431914 1.459924 3 6 0 0.972710 0.530841 2.022449 4 6 0 1.170586 1.874313 1.417795 5 6 0 1.073313 1.801305 -0.093230 6 6 0 1.022656 0.407176 -0.672989 7 1 0 -0.672287 -0.968266 -0.515801 8 1 0 -0.448033 -1.106542 2.090589 9 1 0 1.281500 0.435996 3.070333 10 1 0 0.207216 2.359696 1.714253 11 1 0 2.060099 2.434618 1.822473 12 1 0 1.966135 2.337330 -0.555190 13 1 0 0.193736 2.339494 -0.486815 14 1 0 1.168064 0.246533 -1.746364 15 6 0 2.827500 -0.494512 1.432188 16 6 0 2.887741 -0.540883 0.007189 17 6 0 3.755772 0.565591 1.876985 18 1 0 2.698108 -1.378245 2.063421 19 6 0 3.771018 0.584185 -0.417445 20 1 0 2.793979 -1.449082 -0.618777 21 8 0 4.284800 1.219766 0.733909 22 8 0 4.141814 0.993760 2.955015 23 8 0 4.105794 1.064693 -1.489014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416824 0.000000 3 C 2.339250 1.391392 0.000000 4 C 2.813419 2.526186 1.486499 0.000000 5 C 2.356015 2.875721 2.469878 1.515912 0.000000 6 C 1.425812 2.455944 2.698736 2.558467 1.510722 7 H 1.118320 2.202661 3.375803 3.900670 3.300940 8 H 2.239568 1.095073 2.168911 3.458045 3.941971 9 H 3.350971 2.156075 1.096544 2.193614 3.451890 10 H 3.142441 2.803966 2.006410 1.118734 2.080606 11 H 3.843210 3.468928 2.201539 1.126472 2.246052 12 H 3.334211 3.881041 3.300684 2.177143 1.139236 13 H 2.701721 3.387231 3.189739 2.190472 1.103726 14 H 2.203637 3.434609 3.784566 3.558310 2.271375 15 C 3.131709 2.687912 2.200000 2.890832 3.267239 16 C 2.876147 3.109640 2.979463 3.282012 2.964469 17 C 4.244684 3.773518 2.787078 2.933735 3.550257 18 H 3.515384 2.793083 2.573574 3.650930 4.171407 19 C 3.881147 4.211642 3.713012 3.434354 2.977266 20 H 3.074564 3.520908 3.770038 4.222320 3.715092 21 O 4.577114 4.520033 3.620068 3.254913 3.366897 22 O 5.202685 4.503185 3.335745 3.459280 4.399958 23 O 4.574586 5.163327 4.736199 4.209569 3.418589 6 7 8 9 10 6 C 0.000000 7 H 2.188466 0.000000 8 H 3.477303 2.619671 0.000000 9 H 3.752372 4.318517 2.516070 0.000000 10 H 3.190016 4.101463 3.547646 2.587211 0.000000 11 H 3.378482 4.951068 4.347692 2.481503 1.857552 12 H 2.151632 4.229631 4.968763 4.150688 2.871353 13 H 2.110834 3.419373 4.350868 4.178497 2.201203 14 H 1.095026 2.525255 4.377760 4.821756 4.167080 15 C 2.915866 4.033312 3.396643 2.437105 3.884837 16 C 2.200000 3.623530 3.973400 3.594044 4.302632 17 C 3.741308 5.261734 4.529198 2.750072 3.979642 18 H 3.671894 4.263804 3.157968 2.512393 4.505404 19 C 2.765886 4.707731 5.191260 4.287687 4.516334 20 H 2.566363 3.500969 4.238943 4.410289 5.161508 21 O 3.644344 5.560752 5.445365 3.884969 4.345941 22 O 4.820336 6.250734 5.121054 2.916469 4.345841 23 O 3.256372 5.283003 6.185884 5.399958 5.209306 11 12 13 14 15 11 H 0.000000 12 H 2.381507 0.000000 13 H 2.970719 1.773718 0.000000 14 H 4.280192 2.535201 2.629879 0.000000 15 C 3.053037 3.565242 4.318666 3.661430 0.000000 16 C 3.582437 3.074042 3.974704 2.579197 1.427025 17 C 2.524192 3.501048 4.628432 4.463932 1.477617 18 H 3.873375 4.604172 5.157244 4.415359 1.093700 19 C 3.371733 2.519940 3.985332 2.942007 2.339863 20 H 4.645580 3.876375 4.596954 2.605793 2.262474 21 O 2.758647 2.878703 4.413701 4.100363 2.355859 22 O 2.773493 4.342845 5.407820 5.612887 2.502274 23 O 4.126441 2.658905 4.234822 3.060371 3.549448 16 17 18 19 20 16 C 0.000000 17 C 2.339636 0.000000 18 H 2.228278 2.220790 0.000000 19 C 1.492069 2.294556 3.340204 0.000000 20 H 1.107001 3.348549 2.684846 2.264799 0.000000 21 O 2.362156 1.419309 3.321875 1.411932 3.342912 22 O 3.552113 1.222500 2.916442 3.417416 4.533887 23 O 2.510010 3.420755 4.535341 1.221156 2.966014 21 22 23 21 O 0.000000 22 O 2.237149 0.000000 23 O 2.235504 4.444742 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 -2.415999 0.567167 -0.562436 2 6 0 -2.273058 -0.838199 -0.671540 3 6 0 -1.291616 -1.347822 0.172869 4 6 0 -0.918924 -0.697142 1.456380 5 6 0 -1.073834 0.807680 1.358906 6 6 0 -1.346038 1.342927 -0.027347 7 1 0 -3.217873 1.096997 -1.134204 8 1 0 -2.933434 -1.505211 -1.235619 9 1 0 -0.966821 -2.389185 0.061159 10 1 0 -1.791123 -1.005125 2.085651 11 1 0 0.055320 -1.059774 1.890299 12 1 0 -0.127433 1.310300 1.745633 13 1 0 -1.877417 1.193084 2.010006 14 1 0 -1.259877 2.414495 -0.235671 15 6 0 0.373750 -0.738168 -1.129006 16 6 0 0.381211 0.685868 -1.221032 17 6 0 1.460611 -1.124533 -0.205531 18 1 0 0.136782 -1.399456 -1.967293 19 6 0 1.405418 1.168938 -0.249481 20 1 0 0.135908 1.280948 -2.121675 21 8 0 2.042903 0.052186 0.333641 22 8 0 1.939158 -2.177893 0.189351 23 8 0 1.772545 2.263536 0.148386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152585 0.8771446 0.6734288 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 423.2649066166 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= 14.111797 Diff= 0.978D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 0.627719 Diff=-0.135D+02 RMSDP= 0.582D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.402331 Diff=-0.103D+01 RMSDP= 0.326D-02. It= 4 PL= 0.411D-02 DiagD=F ESCF= -0.614264 Diff=-0.212D+00 RMSDP= 0.741D-03. It= 5 PL= 0.214D-02 DiagD=F ESCF= -0.563050 Diff= 0.512D-01 RMSDP= 0.485D-03. It= 6 PL= 0.140D-02 DiagD=F ESCF= -0.566993 Diff=-0.394D-02 RMSDP= 0.860D-03. It= 7 PL= 0.566D-03 DiagD=F ESCF= -0.574730 Diff=-0.774D-02 RMSDP= 0.140D-03. It= 8 PL= 0.460D-03 DiagD=F ESCF= -0.570952 Diff= 0.378D-02 RMSDP= 0.106D-03. 3-point extrapolation. It= 9 PL= 0.318D-03 DiagD=F ESCF= -0.571125 Diff=-0.173D-03 RMSDP= 0.255D-03. It= 10 PL= 0.118D-02 DiagD=F ESCF= -0.571215 Diff=-0.902D-04 RMSDP= 0.123D-03. It= 11 PL= 0.356D-03 DiagD=F ESCF= -0.571038 Diff= 0.178D-03 RMSDP= 0.942D-04. It= 12 PL= 0.264D-03 DiagD=F ESCF= -0.571174 Diff=-0.137D-03 RMSDP= 0.263D-03. It= 13 PL= 0.228D-04 DiagD=F ESCF= -0.571802 Diff=-0.628D-03 RMSDP= 0.122D-04. It= 14 PL= 0.424D-04 DiagD=F ESCF= -0.571367 Diff= 0.435D-03 RMSDP= 0.896D-05. It= 15 PL= 0.241D-04 DiagD=F ESCF= -0.571368 Diff=-0.124D-05 RMSDP= 0.155D-04. It= 16 PL= 0.604D-05 DiagD=F ESCF= -0.571371 Diff=-0.252D-05 RMSDP= 0.320D-05. 4-point extrapolation. It= 17 PL= 0.684D-05 DiagD=F ESCF= -0.571370 Diff= 0.103D-05 RMSDP= 0.244D-05. It= 18 PL= 0.916D-05 DiagD=F ESCF= -0.571370 Diff=-0.721D-07 RMSDP= 0.139D-04. It= 19 PL= 0.568D-05 DiagD=F ESCF= -0.571372 Diff=-0.176D-05 RMSDP= 0.180D-05. It= 20 PL= 0.278D-05 DiagD=F ESCF= -0.571370 Diff= 0.169D-05 RMSDP= 0.141D-05. 3-point extrapolation. It= 21 PL= 0.270D-05 DiagD=F ESCF= -0.571370 Diff=-0.303D-07 RMSDP= 0.402D-05. It= 22 PL= 0.114D-04 DiagD=F ESCF= -0.571370 Diff=-0.111D-07 RMSDP= 0.157D-05. It= 23 PL= 0.292D-05 DiagD=F ESCF= -0.571370 Diff= 0.228D-07 RMSDP= 0.122D-05. It= 24 PL= 0.243D-05 DiagD=F ESCF= -0.571370 Diff=-0.227D-07 RMSDP= 0.424D-05. It= 25 PL= 0.390D-06 DiagD=F ESCF= -0.571370 Diff=-0.155D-06 RMSDP= 0.522D-07. It= 26 PL= 0.426D-06 DiagD=F ESCF= -0.571370 Diff= 0.122D-06 RMSDP= 0.543D-07. Energy= -0.020997867898 NIter= 27. Dipole moment= -2.118817 -0.111243 -0.807051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012617328 -0.049316639 -0.001688289 2 6 -0.015405408 0.034576895 -0.038573020 3 6 0.036277063 -0.014422608 0.020858629 4 6 -0.021712803 -0.014903518 -0.007123429 5 6 0.052484642 0.004359487 -0.025763647 6 6 -0.026080459 0.005024841 0.037824176 7 1 0.007813753 0.004099927 0.007863276 8 1 0.002735683 -0.005618081 -0.005465682 9 1 -0.002484064 0.001902829 0.007880316 10 1 -0.001000890 0.016875570 0.009079772 11 1 -0.005041048 -0.005621735 -0.005826375 12 1 -0.003477923 -0.002041472 0.004494550 13 1 -0.012240490 0.005777169 0.000098467 14 1 0.001669544 0.002604544 0.000277328 15 6 0.001304257 -0.007194308 -0.013621936 16 6 -0.016847874 0.008512243 0.003624131 17 6 0.003302546 0.010455600 -0.005723582 18 1 -0.006352637 0.001720376 0.000534911 19 6 -0.001065835 -0.000867151 0.005512907 20 1 -0.003827355 0.010461414 0.005869456 21 8 -0.001779825 -0.003032575 0.002012985 22 8 -0.001486661 -0.001806987 -0.003318790 23 8 0.000598456 -0.001545819 0.001173845 ------------------------------------------------------------------- Cartesian Forces: Max 0.052484642 RMS 0.015129302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025499997 RMS 0.006701939 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4719650E-01 0.1028642 0.4588232 Update second derivatives using D2CorL and points 7 8 Trust test= 2.43D-01 RLast= 1.34D+00 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.551 Quartic linear search produced a step of -0.22644. Iteration 1 RMS(Cart)= 0.02946064 RMS(Int)= 0.00167240 Iteration 2 RMS(Cart)= 0.00091814 RMS(Int)= 0.00148618 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00148618 Iteration 1 RMS(Cart)= 0.00008906 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00002696 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00004767 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00004855 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67741 -0.02550 -0.00155 0.00000 -0.00209 2.67531 R2 2.69439 -0.01331 -0.00179 0.00000 -0.00396 2.69043 R3 2.11332 -0.01130 -0.00605 0.00000 -0.00605 2.10726 R4 5.10551 0.00466 -0.02952 0.00000 -0.02932 5.07619 R5 2.62935 0.00486 0.01817 0.00000 0.01769 2.64704 R6 2.06939 -0.00116 0.00393 0.00000 0.00393 2.07332 R7 5.29873 0.00816 -0.09286 0.00000 -0.08991 5.20882 R8 2.80908 -0.00390 -0.00539 0.00000 -0.00677 2.80231 R9 2.07217 0.00667 -0.00267 0.00000 -0.00267 2.06950 R10 4.15740 -0.01180 0.00000 0.00000 0.00000 4.15740 R11 4.86335 -0.00654 0.02746 0.00000 0.02739 4.89074 R12 2.86466 0.00260 0.00188 0.00000 0.00219 2.86685 R13 2.11410 0.00703 -0.00579 0.00000 -0.00705 2.10705 R14 2.12872 -0.00887 -0.00002 0.00000 -0.00002 2.12870 R15 2.85485 -0.00615 -0.01831 0.00000 -0.01928 2.83557 R16 2.15284 -0.00707 -0.00765 0.00000 -0.00773 2.14511 R17 2.08574 0.01022 0.00447 0.00000 0.00438 2.09012 R18 2.06930 -0.00043 -0.00224 0.00000 -0.00224 2.06706 R19 4.15740 -0.00212 0.00000 0.00000 0.00000 4.15739 R20 4.84972 -0.00598 0.03368 0.00000 0.03428 4.88401 R21 4.76200 -0.00076 -0.04147 0.00000 -0.04138 4.72062 R22 2.69669 -0.01603 0.00615 0.00000 0.00647 2.70316 R23 2.79229 0.00306 0.00576 0.00000 0.00587 2.79816 R24 2.06679 0.00299 -0.00254 0.00000 -0.00241 2.06438 R25 2.81960 -0.00175 -0.00165 0.00000 -0.00159 2.81802 R26 2.09193 -0.00847 -0.01216 0.00000 -0.01261 2.07932 R27 2.68211 -0.00715 -0.00484 0.00000 -0.00491 2.67720 R28 2.31019 -0.00403 0.00007 0.00000 0.00007 2.31026 R29 2.66817 -0.00337 -0.00100 0.00000 -0.00114 2.66702 R30 2.30765 -0.00147 0.00091 0.00000 0.00091 2.30857 A1 2.08619 -0.00641 -0.01778 0.00000 -0.01104 2.07514 A2 2.09776 0.00159 0.01384 0.00000 0.01935 2.11711 A3 2.06256 0.00772 0.00845 0.00000 0.01393 2.07649 A4 1.96897 0.01501 0.02003 0.00000 0.02418 1.99315 A5 2.19322 -0.01233 -0.00845 0.00000 -0.01046 2.18276 A6 2.11166 -0.00022 -0.01145 0.00000 -0.01361 2.09805 A7 2.14186 -0.01259 -0.05329 0.00000 -0.05147 2.09039 A8 2.08856 0.00510 0.00999 0.00000 0.01236 2.10092 A9 1.64419 -0.00093 0.04188 0.00000 0.04311 1.68730 A10 1.46477 0.00119 0.05490 0.00000 0.05538 1.52015 A11 2.01462 0.00584 0.01718 0.00000 0.01973 2.03436 A12 1.77201 0.00182 0.00694 0.00000 0.00556 1.77758 A13 2.19896 0.00390 0.00288 0.00000 0.00178 2.20074 A14 1.54946 0.00630 0.01448 0.00000 0.01392 1.56338 A15 1.29930 0.00455 0.00946 0.00000 0.00810 1.30740 A16 1.93198 0.00518 0.01719 0.00000 0.02081 1.95279 A17 1.74133 0.00787 0.00007 0.00000 -0.00157 1.73975 A18 1.99163 -0.00609 -0.02296 0.00000 -0.02316 1.96848 A19 1.80265 0.00752 0.03684 0.00000 0.03859 1.84124 A20 2.01829 -0.01013 -0.01736 0.00000 -0.01757 2.00072 A21 1.94871 -0.00034 -0.00975 0.00000 -0.00992 1.93879 A22 2.01432 -0.01006 -0.01488 0.00000 -0.01421 2.00011 A23 1.90842 0.00368 0.00741 0.00000 0.00766 1.91608 A24 1.96395 -0.00756 -0.02285 0.00000 -0.02114 1.94280 A25 1.88059 0.01129 0.03052 0.00000 0.03009 1.91069 A26 1.86127 -0.00458 -0.03041 0.00000 -0.02897 1.83231 A27 1.82401 0.00985 0.02920 0.00000 0.03098 1.85499 A28 1.86169 0.01805 0.03414 0.00000 0.03431 1.89601 A29 2.11774 -0.00308 0.00367 0.00000 0.00564 2.12338 A30 1.79573 -0.00230 0.00492 0.00000 0.00496 1.80069 A31 1.68498 -0.00527 0.00637 0.00000 0.00598 1.69096 A32 2.10262 -0.00852 -0.01101 0.00000 -0.00785 2.09477 A33 1.82410 -0.00185 -0.01531 0.00000 -0.01468 1.80942 A34 2.26040 -0.00393 -0.02614 0.00000 -0.02491 2.23549 A35 1.69841 -0.00563 -0.03980 0.00000 -0.03956 1.65884 A36 1.39280 -0.00365 -0.03498 0.00000 -0.03407 1.35873 A37 1.78423 -0.00410 -0.00487 0.00000 -0.00481 1.77942 A38 1.89511 -0.00213 -0.01209 0.00000 -0.01141 1.88370 A39 1.68555 -0.00271 -0.00405 0.00000 -0.00404 1.68152 A40 1.87275 0.00107 -0.00169 0.00000 -0.00201 1.87074 A41 2.15925 0.00135 0.00895 0.00000 0.00869 2.16793 A42 2.07179 0.00372 -0.00989 0.00000 -0.00936 2.06243 A43 1.83272 0.00193 0.00924 0.00000 0.00960 1.84232 A44 1.65985 0.00240 0.00526 0.00000 0.00512 1.66497 A45 1.85947 0.00022 -0.00317 0.00000 -0.00276 1.85670 A46 2.19906 -0.00216 -0.00411 0.00000 -0.00244 2.19662 A47 2.10346 0.00041 -0.01789 0.00000 -0.01693 2.08653 A48 1.89906 0.00011 0.00202 0.00000 0.00235 1.90141 A49 2.36757 -0.00062 -0.00048 0.00000 -0.00064 2.36693 A50 2.01647 0.00052 -0.00155 0.00000 -0.00170 2.01477 A51 1.68720 0.00093 0.00359 0.00000 0.00387 1.69107 A52 1.56283 0.00244 -0.00208 0.00000 -0.00214 1.56069 A53 1.44510 0.00323 -0.00182 0.00000 -0.00182 1.44328 A54 1.89945 0.00168 0.00516 0.00000 0.00506 1.90452 A55 2.35848 -0.00085 0.00028 0.00000 0.00033 2.35881 A56 2.02492 -0.00064 -0.00542 0.00000 -0.00537 2.01955 A57 1.88981 -0.00270 -0.00148 0.00000 -0.00137 1.88844 D1 0.36603 -0.01816 -0.10251 0.00000 -0.10138 0.26465 D2 -2.92167 0.00130 -0.10224 0.00000 -0.10136 -3.02303 D3 -3.06836 -0.00557 0.00808 0.00000 0.00775 -3.06062 D4 -1.01427 0.01151 0.05722 0.00000 0.05772 -0.95655 D5 2.76740 0.00494 0.01110 0.00000 0.01246 2.77986 D6 2.41426 0.00013 -0.05042 0.00000 -0.04987 2.36439 D7 0.48805 0.00675 0.08749 0.00000 0.08791 0.57596 D8 -2.96026 0.00139 0.02758 0.00000 0.02462 -2.93564 D9 -2.51511 -0.01046 0.08714 0.00000 0.08780 -2.42731 D10 -0.56267 -0.00187 -0.06279 0.00000 -0.06595 -0.62862 D11 1.32784 0.01166 -0.01371 0.00000 -0.01676 1.31109 D12 2.87368 0.00323 -0.00380 0.00000 -0.00442 2.86926 D13 1.10531 -0.00880 -0.02473 0.00000 -0.02262 1.08269 D14 3.03856 -0.00926 -0.03074 0.00000 -0.02918 3.00938 D15 -1.06974 0.00423 0.01581 0.00000 0.01671 -1.05303 D16 -0.16101 0.01222 0.05260 0.00000 0.05091 -0.11011 D17 -2.28394 0.00165 0.01727 0.00000 0.01549 -2.26845 D18 -2.01101 -0.00194 0.02319 0.00000 0.02601 -1.98499 D19 0.86333 -0.00767 -0.02722 0.00000 -0.02697 0.83636 D20 -2.91164 0.00112 0.02213 0.00000 0.02300 -2.88864 D21 3.00116 -0.00109 -0.00408 0.00000 -0.00358 2.99758 D22 1.42157 -0.00189 0.01208 0.00000 0.01066 1.43223 D23 -0.78017 0.00069 0.00257 0.00000 0.00260 -0.77757 D24 -0.90658 -0.00658 -0.01269 0.00000 -0.01318 -0.91975 D25 -2.80293 -0.00792 -0.01301 0.00000 -0.01372 -2.81665 D26 1.03587 0.01160 0.02062 0.00000 0.02085 1.05672 D27 0.15724 -0.00005 -0.01051 0.00000 -0.01091 0.14632 D28 -1.74357 -0.00207 -0.01556 0.00000 -0.01588 -1.75944 D29 -0.02934 -0.00273 -0.00315 0.00000 -0.00314 -0.03248 D30 1.71803 0.00063 0.00477 0.00000 0.00491 1.72294 D31 -1.83349 0.00073 0.00661 0.00000 0.00673 -1.82676 D32 -1.87157 -0.00016 0.00322 0.00000 0.00264 -1.86893 D33 1.25528 0.00066 0.00349 0.00000 0.00323 1.25851 D34 0.08024 -0.00322 -0.01159 0.00000 -0.01164 0.06861 D35 0.33519 -0.00356 -0.00151 0.00000 -0.00113 0.33406 D36 1.93739 -0.00042 -0.00174 0.00000 -0.00141 1.93598 D37 -1.53789 -0.00646 -0.01245 0.00000 -0.01252 -1.55041 D38 -0.03959 0.00129 0.00357 0.00000 0.00347 -0.03611 D39 3.11342 0.00066 0.00336 0.00000 0.00302 3.11644 D40 1.67654 0.00334 0.00876 0.00000 0.00909 1.68562 D41 -0.01455 0.00146 0.00552 0.00000 0.00557 -0.00897 Item Value Threshold Converged? Maximum Force 0.025500 0.000450 NO RMS Force 0.006670 0.000300 NO Maximum Displacement 0.173116 0.001800 NO RMS Displacement 0.029568 0.001200 NO Predicted change in Energy=-5.798350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016975 -0.324171 0.045147 2 6 0 0.106575 -0.407400 1.455570 3 6 0 0.989226 0.516015 2.030321 4 6 0 1.160661 1.853357 1.412927 5 6 0 1.089388 1.790581 -0.101167 6 6 0 1.013702 0.402437 -0.665866 7 1 0 -0.706284 -0.950727 -0.527400 8 1 0 -0.539641 -1.023812 2.092896 9 1 0 1.284660 0.419977 3.080466 10 1 0 0.207380 2.332790 1.736394 11 1 0 2.052143 2.409977 1.818323 12 1 0 1.978978 2.333953 -0.550533 13 1 0 0.187198 2.304131 -0.482813 14 1 0 1.196519 0.234238 -1.731125 15 6 0 2.846925 -0.499268 1.431856 16 6 0 2.889028 -0.533782 0.002444 17 6 0 3.768384 0.573427 1.870916 18 1 0 2.746337 -1.383842 2.064943 19 6 0 3.767462 0.594855 -0.419809 20 1 0 2.828346 -1.437359 -0.622530 21 8 0 4.284142 1.232987 0.728090 22 8 0 4.156364 1.005907 2.946572 23 8 0 4.100133 1.079632 -1.490663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415715 0.000000 3 C 2.364762 1.400752 0.000000 4 C 2.814333 2.494782 1.482919 0.000000 5 C 2.375638 2.867137 2.485516 1.517070 0.000000 6 C 1.423715 2.445242 2.698688 2.539319 1.500519 7 H 1.115116 2.210908 3.401179 3.887574 3.304676 8 H 2.234412 1.097152 2.170810 3.410496 3.922812 9 H 3.372529 2.170881 1.095131 2.202418 3.469795 10 H 3.155315 2.756387 1.999587 1.115003 2.109161 11 H 3.842087 3.443028 2.182162 1.126461 2.234947 12 H 3.357070 3.878836 3.308371 2.180778 1.135145 13 H 2.686204 3.334102 3.186918 2.178223 1.106045 14 H 2.204152 3.428514 3.777677 3.536650 2.256201 15 C 3.156301 2.741992 2.200001 2.894596 3.268409 16 C 2.880009 3.141592 2.970456 3.267285 2.941446 17 C 4.267574 3.813579 2.784318 2.940781 3.542258 18 H 3.556951 2.879778 2.588068 3.663189 4.185030 19 C 3.889338 4.233635 3.705124 3.426100 2.950148 20 H 3.096577 3.575942 3.773016 4.213440 3.703430 21 O 4.593460 4.546666 3.614737 3.257299 3.347392 22 O 5.227037 4.541070 3.333208 3.470515 4.394401 23 O 4.582746 5.180740 4.732096 4.203567 3.391273 6 7 8 9 10 6 C 0.000000 7 H 2.192847 0.000000 8 H 3.472438 2.626606 0.000000 9 H 3.756159 4.342739 2.527429 0.000000 10 H 3.185478 4.091580 3.457154 2.574087 0.000000 11 H 3.358537 4.940209 4.310875 2.478334 1.848194 12 H 2.162363 4.242675 4.960418 4.162877 2.892853 13 H 2.081600 3.375559 4.270571 4.177490 2.219484 14 H 1.093842 2.544357 4.384071 4.815982 4.172050 15 C 2.928175 4.082621 3.490122 2.450224 3.883361 16 C 2.199998 3.657984 4.045479 3.599705 4.291277 17 C 3.748703 5.300719 4.599949 2.766847 3.974192 18 H 3.694609 4.339173 3.305761 2.534078 4.513048 19 C 2.771419 4.734428 5.242605 4.294976 4.510412 20 H 2.584504 3.569240 4.346022 4.420956 5.162172 21 O 3.650850 5.590100 5.497702 3.897634 4.341225 22 O 4.825993 6.288262 5.186616 2.933926 4.338159 23 O 3.265722 5.305834 6.228473 5.408997 5.209398 11 12 13 14 15 11 H 0.000000 12 H 2.371205 0.000000 13 H 2.963857 1.793307 0.000000 14 H 4.250237 2.532754 2.619441 0.000000 15 C 3.040516 3.565156 4.312673 3.642296 0.000000 16 C 3.558583 3.059066 3.948305 2.541595 1.430448 17 C 2.514193 3.487814 4.621718 4.438946 1.480721 18 H 3.864685 4.609942 5.161531 4.407976 1.092424 19 C 3.353538 2.498045 3.967857 2.908496 2.339478 20 H 4.621932 3.866447 4.581914 2.585746 2.258509 21 O 2.748769 2.856710 4.404383 4.071690 2.358301 22 O 2.769856 4.328333 5.403734 5.589007 2.504904 23 O 4.112598 2.637511 4.222111 3.033725 3.550291 16 17 18 19 20 16 C 0.000000 17 C 2.343154 0.000000 18 H 2.235367 2.216558 0.000000 19 C 1.491229 2.290826 3.336455 0.000000 20 H 1.100330 3.338294 2.689257 2.247873 0.000000 21 O 2.365244 1.416713 3.316597 1.411327 3.327802 22 O 3.555935 1.222539 2.911416 3.413609 4.524563 23 O 2.509830 3.415628 4.532527 1.221641 2.950651 21 22 23 21 O 0.000000 22 O 2.233731 0.000000 23 O 2.231646 4.438203 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 -2.428070 0.571926 -0.574843 2 6 0 -2.306540 -0.837322 -0.634019 3 6 0 -1.277060 -1.358696 0.159988 4 6 0 -0.926598 -0.696213 1.439573 5 6 0 -1.055305 0.812672 1.349011 6 6 0 -1.356927 1.332395 -0.025932 7 1 0 -3.255367 1.104620 -1.099535 8 1 0 -3.017153 -1.510997 -1.128926 9 1 0 -0.965690 -2.402607 0.047692 10 1 0 -1.786063 -1.031440 2.065812 11 1 0 0.051021 -1.059328 1.865393 12 1 0 -0.109123 1.303129 1.739838 13 1 0 -1.881907 1.184424 1.982938 14 1 0 -1.235928 2.396722 -0.247424 15 6 0 0.386673 -0.739760 -1.139595 16 6 0 0.376974 0.688551 -1.217169 17 6 0 1.472556 -1.119918 -0.207462 18 1 0 0.174766 -1.402120 -1.982070 19 6 0 1.400964 1.169470 -0.245610 20 1 0 0.161056 1.283709 -2.117109 21 8 0 2.044438 0.056491 0.336678 22 8 0 1.955623 -2.170595 0.189183 23 8 0 1.767988 2.263511 0.155356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214228 0.8736412 0.6701224 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 423.1922431045 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= 13.141899 Diff= 0.881D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 0.260662 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -0.628010 Diff=-0.889D+00 RMSDP= 0.241D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -0.765425 Diff=-0.137D+00 RMSDP= 0.314D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -0.727054 Diff= 0.384D-01 RMSDP= 0.140D-03. It= 6 PL= 0.624D-03 DiagD=F ESCF= -0.727499 Diff=-0.445D-03 RMSDP= 0.148D-03. It= 7 PL= 0.126D-03 DiagD=F ESCF= -0.727814 Diff=-0.315D-03 RMSDP= 0.308D-04. It= 8 PL= 0.892D-04 DiagD=F ESCF= -0.727693 Diff= 0.121D-03 RMSDP= 0.230D-04. It= 9 PL= 0.548D-04 DiagD=F ESCF= -0.727701 Diff=-0.820D-05 RMSDP= 0.487D-04. It= 10 PL= 0.174D-04 DiagD=F ESCF= -0.727724 Diff=-0.233D-04 RMSDP= 0.644D-05. 4-point extrapolation. It= 11 PL= 0.139D-04 DiagD=F ESCF= -0.727712 Diff= 0.125D-04 RMSDP= 0.497D-05. It= 12 PL= 0.113D-04 DiagD=F ESCF= -0.727711 Diff= 0.988D-06 RMSDP= 0.193D-04. It= 13 PL= 0.350D-05 DiagD=F ESCF= -0.727715 Diff=-0.466D-05 RMSDP= 0.869D-06. It= 14 PL= 0.122D-05 DiagD=F ESCF= -0.727713 Diff= 0.276D-05 RMSDP= 0.645D-06. It= 15 PL= 0.110D-05 DiagD=F ESCF= -0.727713 Diff=-0.649D-08 RMSDP= 0.139D-05. It= 16 PL= 0.506D-06 DiagD=F ESCF= -0.727713 Diff=-0.189D-07 RMSDP= 0.175D-06. It= 17 PL= 0.430D-06 DiagD=F ESCF= -0.727713 Diff= 0.105D-07 RMSDP= 0.134D-06. 3-point extrapolation. It= 18 PL= 0.303D-06 DiagD=F ESCF= -0.727713 Diff=-0.353D-09 RMSDP= 0.305D-06. It= 19 PL= 0.107D-05 DiagD=F ESCF= -0.727713 Diff=-0.160D-09 RMSDP= 0.158D-06. It= 20 PL= 0.330D-06 DiagD=F ESCF= -0.727713 Diff= 0.371D-09 RMSDP= 0.121D-06. It= 21 PL= 0.250D-06 DiagD=F ESCF= -0.727713 Diff=-0.256D-09 RMSDP= 0.354D-06. It= 22 PL= 0.565D-07 DiagD=F ESCF= -0.727713 Diff=-0.108D-08 RMSDP= 0.200D-07. Energy= -0.026743472686 NIter= 23. Dipole moment= -2.155415 -0.102707 -0.789702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008551907 -0.034647046 0.009689007 2 6 -0.010537043 0.027373719 -0.036756945 3 6 0.028850639 -0.021581826 0.009414000 4 6 -0.010176033 -0.009591517 -0.003532459 5 6 0.039072390 0.004015006 -0.016244425 6 6 -0.012833756 -0.003904820 0.029737783 7 1 0.009009146 0.001504259 0.007675956 8 1 0.004043825 -0.006530142 -0.005695168 9 1 -0.002207285 0.001572085 0.007068586 10 1 -0.003246899 0.017494780 0.006191577 11 1 -0.004247082 -0.003434231 -0.005515279 12 1 -0.003611492 -0.002241420 0.003355448 13 1 -0.009820091 0.008641757 -0.000927220 14 1 0.000121997 0.002080350 -0.001628627 15 6 -0.003216334 -0.001255800 -0.012143526 16 6 -0.015654409 0.011223165 0.006726677 17 6 0.002157101 0.008574164 -0.004902926 18 1 -0.007039843 0.000696222 0.000359440 19 6 -0.000333343 0.000602189 0.003859868 20 1 -0.005726363 0.006256427 0.003561678 21 8 -0.001710851 -0.002954472 0.001503465 22 8 -0.001655127 -0.001994051 -0.002689796 23 8 0.000208946 -0.001898798 0.000892884 ------------------------------------------------------------------- Cartesian Forces: Max 0.039072390 RMS 0.011929441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029224768 RMS 0.005804256 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9039538E-04 0.1217349E-02 0.7425594E-01 Update second derivatives using D2CorL and points 8 9 RFO step: Lambda= 3.96675421D-03. Quartic linear search produced a step of 0.81237. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.07503396 RMS(Int)= 0.01214419 Iteration 2 RMS(Cart)= 0.01268693 RMS(Int)= 0.00306613 Iteration 3 RMS(Cart)= 0.00019914 RMS(Int)= 0.00306100 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00306100 Iteration 1 RMS(Cart)= 0.00017674 RMS(Int)= 0.00005036 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00005394 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00005571 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00005624 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67531 -0.02922 -0.00170 -0.00717 -0.00723 2.66808 R2 2.69043 -0.01205 -0.00322 -0.03999 -0.04211 2.64832 R3 2.10726 -0.01063 -0.00492 -0.01299 -0.01791 2.08936 R4 5.07619 0.00667 -0.02382 0.30000 0.27143 5.34762 R5 2.64704 -0.00078 0.01437 -0.02527 -0.00626 2.64078 R6 2.07332 -0.00202 0.00319 0.00642 0.00961 2.08292 R7 5.20882 0.00947 -0.07304 0.19916 0.12488 5.33369 R8 2.80231 0.00014 -0.00550 0.03882 0.03534 2.83765 R9 2.06950 0.00604 -0.00217 0.01402 0.01185 2.08135 R10 4.15740 -0.01530 0.00000 0.00000 0.00000 4.15740 R11 4.89074 -0.00675 0.02225 -0.26487 -0.24480 4.64594 R12 2.86685 0.00018 0.00178 0.01233 0.01261 2.87946 R13 2.10705 0.00806 -0.00573 0.00259 -0.00252 2.10453 R14 2.12870 -0.00704 -0.00002 0.00708 0.00706 2.13576 R15 2.83557 -0.00312 -0.01566 0.02474 0.00997 2.84554 R16 2.14511 -0.00612 -0.00628 -0.00255 -0.00917 2.13594 R17 2.09012 0.00921 0.00356 0.00695 0.01291 2.10303 R18 2.06706 0.00129 -0.00182 0.01661 0.01479 2.08185 R19 4.15739 -0.00792 0.00000 0.00000 0.00000 4.15739 R20 4.88401 -0.00682 0.02785 -0.25192 -0.22517 4.65884 R21 4.72062 -0.00001 -0.03361 0.02050 -0.01209 4.70853 R22 2.70316 -0.01655 0.00526 -0.05178 -0.04622 2.65694 R23 2.79816 0.00164 0.00477 0.00039 0.00566 2.80381 R24 2.06438 0.00356 -0.00196 0.01788 0.01742 2.08180 R25 2.81802 -0.00161 -0.00129 -0.01192 -0.01277 2.80524 R26 2.07932 -0.00349 -0.01024 0.02277 0.01348 2.09280 R27 2.67720 -0.00520 -0.00398 0.00913 0.00503 2.68223 R28 2.31026 -0.00360 0.00006 -0.00249 -0.00243 2.30784 R29 2.66702 -0.00287 -0.00093 0.01153 0.01003 2.67705 R30 2.30857 -0.00148 0.00074 -0.00175 -0.00100 2.30756 A1 2.07514 -0.00366 -0.00897 -0.00237 -0.02201 2.05313 A2 2.11711 -0.00071 0.01572 -0.01599 0.00279 2.11989 A3 2.07649 0.00529 0.01132 0.00468 0.01916 2.09565 A4 1.99315 0.01184 0.01964 0.06097 0.06616 2.05931 A5 2.18276 -0.01065 -0.00850 -0.03853 -0.05657 2.12619 A6 2.09805 0.00095 -0.01106 0.01324 -0.00789 2.09016 A7 2.09039 -0.00792 -0.04182 -0.02286 -0.06373 2.02667 A8 2.10092 0.00318 0.01004 -0.03327 -0.02657 2.07435 A9 1.68730 -0.00168 0.03502 -0.02496 0.00814 1.69544 A10 1.52015 -0.00066 0.04499 -0.06007 -0.01419 1.50595 A11 2.03436 0.00327 0.01603 0.03731 0.04743 2.08179 A12 1.77758 0.00188 0.00452 -0.00696 -0.00106 1.77652 A13 2.20074 0.00397 0.00145 0.03942 0.03799 2.23873 A14 1.56338 0.00480 0.01131 0.08685 0.09809 1.66147 A15 1.30740 0.00340 0.00658 0.07079 0.07652 1.38392 A16 1.95279 0.00102 0.01690 0.01255 0.02601 1.97880 A17 1.73975 0.00700 -0.00128 0.09210 0.08917 1.82892 A18 1.96848 -0.00147 -0.01881 -0.01613 -0.03450 1.93397 A19 1.84124 0.00329 0.03135 0.01014 0.03751 1.87875 A20 2.00072 -0.00764 -0.01427 -0.03131 -0.04513 1.95560 A21 1.93879 0.00023 -0.00806 -0.05136 -0.05903 1.87976 A22 2.00011 -0.00769 -0.01154 -0.00526 -0.02081 1.97930 A23 1.91608 0.00313 0.00623 0.02916 0.03790 1.95398 A24 1.94280 -0.00584 -0.01718 -0.01599 -0.03354 1.90927 A25 1.91069 0.00761 0.02445 -0.00549 0.01855 1.92924 A26 1.83231 -0.00237 -0.02353 0.01709 -0.00163 1.83068 A27 1.85499 0.00607 0.02517 -0.02206 -0.00217 1.85282 A28 1.89601 0.01307 0.02788 0.09957 0.12283 2.01884 A29 2.12338 -0.00260 0.00458 -0.03993 -0.03564 2.08774 A30 1.80069 -0.00281 0.00403 -0.09234 -0.08858 1.71211 A31 1.69096 -0.00540 0.00486 -0.14660 -0.14088 1.55008 A32 2.09477 -0.00656 -0.00637 -0.01997 -0.02825 2.06652 A33 1.80942 -0.00088 -0.01192 -0.03497 -0.04483 1.76459 A34 2.23549 -0.00142 -0.02023 0.00898 -0.01193 2.22356 A35 1.65884 -0.00323 -0.03214 0.05078 0.01863 1.67748 A36 1.35873 -0.00236 -0.02768 0.04675 0.02128 1.38001 A37 1.77942 -0.00261 -0.00391 0.01823 0.01364 1.79306 A38 1.88370 -0.00182 -0.00927 -0.00188 -0.01244 1.87126 A39 1.68152 -0.00208 -0.00328 0.02241 0.01934 1.70085 A40 1.87074 0.00098 -0.00163 0.00492 0.00190 1.87264 A41 2.16793 0.00040 0.00706 0.00627 0.00605 2.17399 A42 2.06243 0.00459 -0.00760 0.09025 0.07660 2.13903 A43 1.84232 0.00103 0.00780 0.02691 0.03289 1.87521 A44 1.66497 0.00132 0.00416 0.04022 0.04269 1.70766 A45 1.85670 0.00132 -0.00224 0.02473 0.02263 1.87934 A46 2.19662 -0.00236 -0.00198 -0.02055 -0.02547 2.17115 A47 2.08653 0.00175 -0.01376 0.05784 0.04095 2.12748 A48 1.90141 0.00002 0.00191 -0.01099 -0.00846 1.89295 A49 2.36693 -0.00116 -0.00052 -0.00333 -0.00416 2.36277 A50 2.01477 0.00114 -0.00138 0.01425 0.01253 2.02730 A51 1.69107 0.00093 0.00314 -0.04026 -0.03581 1.65525 A52 1.56069 0.00164 -0.00174 0.01508 0.01248 1.57317 A53 1.44328 0.00301 -0.00148 0.03238 0.03090 1.47418 A54 1.90452 0.00057 0.00411 -0.01887 -0.01475 1.88977 A55 2.35881 -0.00099 0.00027 0.00462 0.00488 2.36369 A56 2.01955 0.00058 -0.00436 0.01437 0.01001 2.02955 A57 1.88844 -0.00266 -0.00111 0.00275 0.00109 1.88953 D1 0.26465 -0.01290 -0.08236 -0.18050 -0.26213 0.00252 D2 -3.02303 0.00423 -0.08234 0.10222 0.01590 -3.00713 D3 -3.06062 -0.00651 0.00629 -0.26615 -0.26060 2.96197 D4 -0.95655 0.00810 0.04689 0.19239 0.23728 -0.71928 D5 2.77986 0.00368 0.01013 0.13186 0.13668 2.91654 D6 2.36439 0.00248 -0.04052 0.27821 0.23744 2.60183 D7 0.57596 0.00512 0.07141 0.06146 0.13466 0.71062 D8 -2.93564 0.00128 0.02000 0.01105 0.03559 -2.90005 D9 -2.42731 -0.00996 0.07133 -0.20118 -0.13278 -2.56009 D10 -0.62862 0.00013 -0.05358 0.00965 -0.04298 -0.67160 D11 1.31109 0.00766 -0.01361 0.07109 0.06121 1.37230 D12 2.86926 0.00373 -0.00359 0.07222 0.07192 2.94118 D13 1.08269 -0.00711 -0.01837 -0.02195 -0.04071 1.04198 D14 3.00938 -0.00729 -0.02370 -0.00844 -0.03434 2.97504 D15 -1.05303 0.00129 0.01358 0.01215 0.02425 -1.02878 D16 -0.11011 0.00837 0.04136 0.05227 0.09432 -0.01578 D17 -2.26845 0.00149 0.01258 0.04038 0.05496 -2.21348 D18 -1.98499 -0.00181 0.02113 -0.06453 -0.04532 -2.03031 D19 0.83636 -0.00651 -0.02191 -0.11089 -0.14026 0.69610 D20 -2.88864 -0.00075 0.01869 -0.06047 -0.04479 -2.93343 D21 2.99758 -0.00201 -0.00291 -0.08052 -0.09068 2.90690 D22 1.43223 -0.00132 0.00866 -0.00373 0.00470 1.43693 D23 -0.77757 0.00088 0.00212 -0.01376 -0.01031 -0.78788 D24 -0.91975 -0.00343 -0.01071 -0.04393 -0.05071 -0.97047 D25 -2.81665 -0.00545 -0.01115 -0.08837 -0.09779 -2.91445 D26 1.05672 0.00948 0.01694 0.01832 0.03725 1.09396 D27 0.14632 0.00017 -0.00887 -0.00844 -0.01671 0.12961 D28 -1.75944 -0.00063 -0.01290 0.00996 -0.00211 -1.76155 D29 -0.03248 -0.00195 -0.00255 -0.00459 -0.00697 -0.03945 D30 1.72294 0.00029 0.00399 0.05729 0.06133 1.78427 D31 -1.82676 0.00069 0.00547 -0.03096 -0.02450 -1.85125 D32 -1.86893 0.00004 0.00215 -0.03399 -0.03084 -1.89977 D33 1.25851 0.00064 0.00262 -0.04116 -0.03793 1.22058 D34 0.06861 -0.00246 -0.00945 -0.02646 -0.03644 0.03217 D35 0.33406 -0.00266 -0.00092 0.02044 0.01908 0.35314 D36 1.93598 -0.00051 -0.00114 0.01992 0.01842 1.95440 D37 -1.55041 -0.00446 -0.01017 -0.02657 -0.03708 -1.58749 D38 -0.03611 0.00114 0.00282 0.00937 0.01260 -0.02351 D39 3.11644 0.00069 0.00245 0.01503 0.01826 3.13471 D40 1.68562 0.00247 0.00738 -0.02639 -0.01854 1.66709 D41 -0.00897 0.00090 0.00453 0.01162 0.01552 0.00655 Item Value Threshold Converged? Maximum Force 0.029225 0.000450 NO RMS Force 0.005645 0.000300 NO Maximum Displacement 0.460014 0.001800 NO RMS Displacement 0.084469 0.001200 NO Predicted change in Energy=-1.984301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083335 -0.409307 0.032011 2 6 0 0.100760 -0.364894 1.443093 3 6 0 0.994119 0.514562 2.060594 4 6 0 1.137064 1.866933 1.423782 5 6 0 1.110581 1.823927 -0.099124 6 6 0 0.968183 0.432084 -0.655823 7 1 0 -0.472122 -1.194156 -0.513810 8 1 0 -0.472300 -1.081164 2.054226 9 1 0 1.189450 0.403569 3.138840 10 1 0 0.241195 2.436092 1.761036 11 1 0 2.051909 2.401326 1.817263 12 1 0 2.006954 2.342412 -0.552171 13 1 0 0.215778 2.372714 -0.468787 14 1 0 1.138806 0.278666 -1.733331 15 6 0 2.847179 -0.482546 1.418764 16 6 0 2.852123 -0.486461 0.012787 17 6 0 3.794985 0.570148 1.860247 18 1 0 2.593553 -1.352503 2.045230 19 6 0 3.772292 0.587759 -0.437763 20 1 0 2.642358 -1.377086 -0.611120 21 8 0 4.322521 1.211349 0.709076 22 8 0 4.183426 0.993584 2.937874 23 8 0 4.122451 1.036896 -1.517935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411889 0.000000 3 C 2.407948 1.397441 0.000000 4 C 2.868561 2.460762 1.501622 0.000000 5 C 2.461659 2.861662 2.528315 1.523743 0.000000 6 C 1.401432 2.406875 2.717793 2.532207 1.505795 7 H 1.105640 2.201212 3.420107 3.964089 3.433036 8 H 2.202152 1.102235 2.167203 3.417424 3.947401 9 H 3.396564 2.156697 1.101403 2.255128 3.536671 10 H 3.333279 2.822470 2.085403 1.113672 2.142609 11 H 3.868084 3.405725 2.176696 1.130197 2.211793 12 H 3.407864 3.865768 3.345655 2.210696 1.130293 13 H 2.829837 3.341110 3.233622 2.164810 1.112875 14 H 2.168815 3.403143 3.804004 3.534113 2.249280 15 C 3.093103 2.749046 2.200001 2.905954 3.261835 16 C 2.769929 3.103313 2.940703 3.235860 2.895407 17 C 4.251838 3.833487 2.808573 2.989431 3.552058 18 H 3.353187 2.748082 2.458527 3.587801 4.109399 19 C 3.850095 4.233830 3.737029 3.470743 2.954233 20 H 2.810482 3.421117 3.665117 4.114656 3.585382 21 O 4.588642 4.565806 3.659285 3.329824 3.368233 22 O 5.217556 4.554996 3.342268 3.512197 4.399454 23 O 4.561611 5.187167 4.781753 4.272610 3.421082 6 7 8 9 10 6 C 0.000000 7 H 2.176993 0.000000 8 H 3.421882 2.570520 0.000000 9 H 3.801216 4.319189 2.478353 0.000000 10 H 3.222696 4.343091 3.600850 2.632239 0.000000 11 H 3.341936 4.973140 4.307612 2.545866 1.811921 12 H 2.176957 4.319096 4.965971 4.248645 2.911633 13 H 2.089770 3.632876 4.332241 4.223807 2.230869 14 H 1.101668 2.500305 4.334788 4.874035 4.203664 15 C 2.944671 3.906275 3.432360 2.547926 3.927691 16 C 2.199999 3.439293 3.946255 3.650868 4.291228 17 C 3.786883 5.192024 4.579758 2.907123 4.015099 18 H 3.622467 3.996513 3.077849 2.500254 4.468535 19 C 2.816880 4.603917 5.197295 4.415550 4.551890 20 H 2.465351 3.121364 4.110077 4.398167 5.092449 21 O 3.704293 5.501863 5.482275 4.046281 4.389059 22 O 4.854660 6.194711 5.173122 3.058168 4.359697 23 O 3.325424 5.205378 6.193404 5.539779 5.270062 11 12 13 14 15 11 H 0.000000 12 H 2.370593 0.000000 13 H 2.932273 1.793371 0.000000 14 H 4.236291 2.531376 2.614591 0.000000 15 C 3.017942 3.545553 4.317364 3.665199 0.000000 16 C 3.497969 3.005995 3.918814 2.563162 1.405990 17 C 2.528513 3.486794 4.635123 4.478175 1.483714 18 H 3.799550 4.554446 5.084420 4.365149 1.101640 19 C 3.366583 2.491649 3.979424 2.951149 2.334112 20 H 4.530130 3.773841 4.468730 2.502307 2.227685 21 O 2.792812 2.869129 4.427354 4.119622 2.355752 22 O 2.789421 4.328600 5.408287 5.621474 2.504438 23 O 4.156003 2.666909 4.259955 3.086008 3.543899 16 17 18 19 20 16 C 0.000000 17 C 2.327771 0.000000 18 H 2.224345 2.274697 0.000000 19 C 1.484472 2.298189 3.364416 0.000000 20 H 1.107464 3.350810 2.656912 2.273196 0.000000 21 O 2.351477 1.419375 3.368675 1.416635 3.356466 22 O 3.538224 1.221255 2.971301 3.424711 4.537657 23 O 2.505486 3.425960 4.554438 1.221109 2.973264 21 22 23 21 O 0.000000 22 O 2.243726 0.000000 23 O 2.242776 4.456437 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 -2.376337 0.615918 -0.656646 2 6 0 -2.323941 -0.793608 -0.594032 3 6 0 -1.294869 -1.379323 0.148121 4 6 0 -0.960586 -0.715793 1.453054 5 6 0 -1.023971 0.805387 1.391517 6 6 0 -1.387758 1.334286 0.029407 7 1 0 -3.055669 1.137628 -1.355764 8 1 0 -2.986928 -1.427555 -1.205163 9 1 0 -1.097035 -2.455793 0.024985 10 1 0 -1.752403 -1.058430 2.157250 11 1 0 0.032680 -1.083409 1.847550 12 1 0 -0.068429 1.283419 1.760281 13 1 0 -1.832072 1.169094 2.064705 14 1 0 -1.264212 2.411685 -0.164552 15 6 0 0.371511 -0.723088 -1.129586 16 6 0 0.347485 0.682458 -1.155516 17 6 0 1.477210 -1.128758 -0.227216 18 1 0 0.001084 -1.369518 -1.941080 19 6 0 1.411186 1.168440 -0.241177 20 1 0 -0.007928 1.286403 -2.013074 21 8 0 2.072909 0.042900 0.308494 22 8 0 1.947201 -2.191567 0.148297 23 8 0 1.803807 2.262536 0.132871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2132821 0.8701320 0.6670028 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 422.5518811711 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= 12.918667 Diff= 0.858D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.141753 Diff=-0.131D+02 RMSDP= 0.543D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.079253 Diff=-0.937D+00 RMSDP= 0.276D-02. It= 4 PL= 0.387D-02 DiagD=F ESCF= -1.244680 Diff=-0.165D+00 RMSDP= 0.563D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= -1.202521 Diff= 0.422D-01 RMSDP= 0.358D-03. It= 6 PL= 0.936D-03 DiagD=F ESCF= -1.204722 Diff=-0.220D-02 RMSDP= 0.570D-03. It= 7 PL= 0.413D-03 DiagD=F ESCF= -1.208296 Diff=-0.357D-02 RMSDP= 0.114D-03. It= 8 PL= 0.316D-03 DiagD=F ESCF= -1.206814 Diff= 0.148D-02 RMSDP= 0.861D-04. 3-point extrapolation. It= 9 PL= 0.224D-03 DiagD=F ESCF= -1.206929 Diff=-0.115D-03 RMSDP= 0.217D-03. It= 10 PL= 0.854D-03 DiagD=F ESCF= -1.206983 Diff=-0.545D-04 RMSDP= 0.993D-04. It= 11 PL= 0.242D-03 DiagD=F ESCF= -1.206875 Diff= 0.109D-03 RMSDP= 0.758D-04. It= 12 PL= 0.184D-03 DiagD=F ESCF= -1.206964 Diff=-0.890D-04 RMSDP= 0.223D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= -1.207409 Diff=-0.445D-03 RMSDP= 0.536D-05. It= 14 PL= 0.315D-04 DiagD=F ESCF= -1.207086 Diff= 0.323D-03 RMSDP= 0.378D-05. It= 15 PL= 0.164D-04 DiagD=F ESCF= -1.207086 Diff=-0.219D-06 RMSDP= 0.518D-05. It= 16 PL= 0.419D-05 DiagD=F ESCF= -1.207086 Diff=-0.303D-06 RMSDP= 0.142D-05. It= 17 PL= 0.398D-05 DiagD=F ESCF= -1.207086 Diff= 0.847D-07 RMSDP= 0.108D-05. 3-point extrapolation. It= 18 PL= 0.294D-05 DiagD=F ESCF= -1.207086 Diff=-0.180D-07 RMSDP= 0.300D-05. It= 19 PL= 0.120D-04 DiagD=F ESCF= -1.207086 Diff=-0.669D-08 RMSDP= 0.122D-05. It= 20 PL= 0.314D-05 DiagD=F ESCF= -1.207086 Diff= 0.138D-07 RMSDP= 0.928D-06. It= 21 PL= 0.239D-05 DiagD=F ESCF= -1.207086 Diff=-0.133D-07 RMSDP= 0.274D-05. It= 22 PL= 0.268D-06 DiagD=F ESCF= -1.207086 Diff=-0.671D-07 RMSDP= 0.622D-07. Energy= -0.044360468831 NIter= 23. Dipole moment= -2.060765 -0.053903 -0.821617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009348206 -0.003932530 0.010518879 2 6 0.003150381 -0.003071713 -0.013359618 3 6 -0.006655504 0.002853124 -0.007326791 4 6 0.010102372 -0.009562660 0.003114430 5 6 0.013543895 -0.011955050 -0.006491609 6 6 -0.009818945 0.004676938 0.010128373 7 1 0.002155904 0.002355271 0.004736554 8 1 0.002169628 -0.001333956 -0.004247989 9 1 0.002080652 0.004777697 -0.000827279 10 1 -0.004496105 0.007565908 0.003947007 11 1 -0.003461138 -0.003610024 -0.004352749 12 1 -0.002064925 -0.003469022 0.004875149 13 1 -0.006200548 0.006592601 -0.001561881 14 1 0.002086711 0.003089463 0.001509917 15 6 -0.005834209 -0.005249006 0.000768744 16 6 -0.008584182 -0.009264286 -0.005067881 17 6 0.000572117 0.005951023 -0.005389549 18 1 0.001944603 0.006718475 -0.001622657 19 6 0.001236589 0.003369308 0.006485956 20 1 0.000826167 0.009966522 0.003565409 21 8 -0.001954425 -0.003660106 0.001279608 22 8 -0.000302524 -0.001408807 -0.003713693 23 8 0.000155280 -0.001399168 0.003031670 ------------------------------------------------------------------- Cartesian Forces: Max 0.013543895 RMS 0.005710290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016589069 RMS 0.003496480 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4160887E-02 0.3033829E-01 0.1371497 Update second derivatives using D2CorL and points 9 10 Trust test= 8.88D-01 RLast= 8.44D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.34726965D-03. Quartic linear search produced a step of 0.17295. Iteration 1 RMS(Cart)= 0.10185071 RMS(Int)= 0.00553198 Iteration 2 RMS(Cart)= 0.00630205 RMS(Int)= 0.00270974 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00270970 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00270970 Iteration 1 RMS(Cart)= 0.00008619 RMS(Int)= 0.00003280 Iteration 2 RMS(Cart)= 0.00002231 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00003780 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00003840 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00003857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66808 -0.01659 -0.00125 -0.00265 -0.00158 2.66650 R2 2.64832 -0.00731 -0.00728 -0.01996 -0.02526 2.62306 R3 2.08936 -0.00509 -0.00310 -0.00770 -0.01080 2.07856 R4 5.34762 0.00178 0.04694 0.13485 0.17808 5.52569 R5 2.64078 -0.00363 -0.00108 -0.01543 -0.01291 2.62787 R6 2.08292 -0.00262 0.00166 -0.00308 -0.00141 2.08151 R7 5.33369 0.00359 0.02160 0.12517 0.14595 5.47965 R8 2.83765 -0.01038 0.00611 -0.04037 -0.03373 2.80392 R9 2.08135 -0.00092 0.00205 0.00145 0.00350 2.08485 R10 4.15740 0.00100 0.00000 0.00000 0.00000 4.15740 R11 4.64594 -0.00055 -0.04234 -0.06687 -0.11014 4.53580 R12 2.87946 -0.00368 0.00218 -0.03625 -0.03673 2.84273 R13 2.10453 0.00688 -0.00044 0.00703 0.00703 2.11157 R14 2.13576 -0.00602 0.00122 -0.01243 -0.01121 2.12456 R15 2.84554 -0.01025 0.00172 -0.04759 -0.04528 2.80026 R16 2.13594 -0.00448 -0.00159 -0.00532 -0.00684 2.12910 R17 2.10303 0.00785 0.00223 0.01304 0.01729 2.12032 R18 2.08185 -0.00158 0.00256 0.00143 0.00398 2.08583 R19 4.15739 0.00113 0.00000 0.00000 0.00000 4.15739 R20 4.65884 -0.00203 -0.03894 -0.09430 -0.13401 4.52482 R21 4.70853 -0.00137 -0.00209 0.04822 0.04722 4.75576 R22 2.65694 -0.00473 -0.00799 -0.01884 -0.02706 2.62988 R23 2.80381 0.00023 0.00098 0.00801 0.00906 2.81287 R24 2.08180 -0.00642 0.00301 -0.01672 -0.01268 2.06912 R25 2.80524 -0.00074 -0.00221 0.00524 0.00287 2.80811 R26 2.09280 -0.00931 0.00233 -0.02473 -0.02153 2.07128 R27 2.68223 -0.00830 0.00087 -0.00409 -0.00259 2.67964 R28 2.30784 -0.00386 -0.00042 -0.00227 -0.00269 2.30515 R29 2.67705 -0.00609 0.00174 -0.00243 -0.00038 2.67668 R30 2.30756 -0.00315 -0.00017 -0.00236 -0.00253 2.30503 A1 2.05313 0.00119 -0.00381 -0.00492 -0.01648 2.03665 A2 2.11989 -0.00288 0.00048 -0.01379 -0.00940 2.11050 A3 2.09565 0.00200 0.00331 0.02208 0.02898 2.12464 A4 2.05931 -0.00035 0.01144 -0.00558 -0.00052 2.05879 A5 2.12619 -0.00314 -0.00978 -0.01838 -0.02823 2.09795 A6 2.09016 0.00328 -0.00136 0.02371 0.02214 2.11230 A7 2.02667 0.00348 -0.01102 0.06645 0.05672 2.08339 A8 2.07435 0.00422 -0.00459 0.09931 0.09317 2.16752 A9 1.69544 -0.00309 0.00141 -0.14759 -0.14546 1.54998 A10 1.50595 -0.00097 -0.00245 -0.14186 -0.14140 1.36455 A11 2.08179 -0.00636 0.00820 -0.12862 -0.12174 1.96005 A12 1.77652 0.00142 -0.00018 0.05640 0.05773 1.83426 A13 2.23873 -0.00037 0.00657 0.05820 0.06510 2.30383 A14 1.66147 -0.00105 0.01696 0.01382 0.03613 1.69761 A15 1.38392 0.00009 0.01323 0.04493 0.06294 1.44686 A16 1.97880 -0.00153 0.00450 0.00473 0.00558 1.98438 A17 1.82892 0.00111 0.01542 -0.01317 0.00259 1.83151 A18 1.93397 0.00009 -0.00597 0.00881 0.00351 1.93748 A19 1.87875 0.00128 0.00649 0.01858 0.02483 1.90358 A20 1.95560 -0.00357 -0.00780 -0.03558 -0.04270 1.91290 A21 1.87976 0.00331 -0.01021 0.01996 0.01036 1.89012 A22 1.97930 -0.00147 -0.00360 0.00594 -0.00159 1.97770 A23 1.95398 -0.00096 0.00655 -0.01838 -0.01035 1.94363 A24 1.90927 -0.00196 -0.00580 0.01573 0.01052 1.91978 A25 1.92924 0.00245 0.00321 -0.01640 -0.01348 1.91576 A26 1.83068 0.00205 -0.00028 -0.02433 -0.01986 1.81082 A27 1.85282 0.00010 -0.00038 0.04055 0.03716 1.88998 A28 2.01884 0.00417 0.02124 0.07697 0.09711 2.11594 A29 2.08774 0.00260 -0.00616 0.06581 0.05703 2.14477 A30 1.71211 -0.00340 -0.01532 -0.15451 -0.17006 1.54205 A31 1.55008 -0.00185 -0.02437 -0.16072 -0.18342 1.36666 A32 2.06652 -0.00481 -0.00489 -0.09904 -0.10595 1.96057 A33 1.76459 0.00158 -0.00775 0.05640 0.05129 1.81588 A34 2.22356 -0.00084 -0.00206 0.06003 0.05949 2.28305 A35 1.67748 -0.00212 0.00322 0.00950 0.01775 1.69523 A36 1.38001 -0.00063 0.00368 0.03543 0.04571 1.42572 A37 1.79306 0.00084 0.00236 0.00663 0.00865 1.80171 A38 1.87126 -0.00165 -0.00215 -0.00149 -0.00591 1.86534 A39 1.70085 -0.00016 0.00334 -0.03452 -0.03036 1.67049 A40 1.87264 -0.00128 0.00033 0.00297 0.00297 1.87561 A41 2.17399 0.00358 0.00105 0.05301 0.05124 2.22523 A42 2.13903 -0.00223 0.01325 -0.02580 -0.01586 2.12317 A43 1.87521 -0.00211 0.00569 -0.00430 -0.00146 1.87375 A44 1.70766 0.00071 0.00738 -0.03906 -0.03176 1.67591 A45 1.87934 -0.00224 0.00391 -0.00065 0.00387 1.88320 A46 2.17115 0.00348 -0.00441 0.06041 0.05406 2.22520 A47 2.12748 -0.00122 0.00708 -0.01821 -0.01491 2.11257 A48 1.89295 0.00243 -0.00146 -0.00125 -0.00291 1.89004 A49 2.36277 -0.00046 -0.00072 -0.00551 -0.00612 2.35665 A50 2.02730 -0.00196 0.00217 0.00681 0.00905 2.03635 A51 1.65525 -0.00126 -0.00619 0.01143 0.00583 1.66109 A52 1.57317 0.00044 0.00216 -0.03430 -0.03197 1.54120 A53 1.47418 0.00224 0.00534 0.02675 0.03209 1.50627 A54 1.88977 0.00283 -0.00255 0.00166 -0.00141 1.88836 A55 2.36369 -0.00070 0.00084 -0.00507 -0.00404 2.35965 A56 2.02955 -0.00209 0.00173 0.00369 0.00562 2.03517 A57 1.88953 -0.00170 0.00019 -0.00238 -0.00209 1.88744 D1 0.00252 -0.00104 -0.04534 -0.00581 -0.04943 -0.04691 D2 -3.00713 0.00051 0.00275 -0.00547 -0.00334 -3.01047 D3 2.96197 0.00113 -0.04507 0.01748 -0.02622 2.93575 D4 -0.71928 0.00388 0.04104 0.10667 0.14972 -0.56956 D5 2.91654 0.00116 0.02364 0.04403 0.05483 2.97137 D6 2.60183 0.00227 0.04107 0.08757 0.13053 2.73236 D7 0.71062 -0.00239 0.02329 -0.09304 -0.06972 0.64091 D8 -2.90005 -0.00122 0.00616 -0.04768 -0.03114 -2.93119 D9 -2.56009 -0.00440 -0.02296 -0.09660 -0.12016 -2.68025 D10 -0.67160 0.00338 -0.00743 0.07589 0.06914 -0.60246 D11 1.37230 0.00482 0.01059 0.09257 0.10390 1.47620 D12 2.94118 -0.00079 0.01244 -0.03432 -0.01968 2.92150 D13 1.04198 0.00092 -0.00704 0.05914 0.04774 1.08972 D14 2.97504 -0.00095 -0.00594 0.04880 0.03827 3.01332 D15 -1.02878 -0.00216 0.00419 0.01986 0.02126 -1.00751 D16 -0.01578 0.00032 0.01631 0.01801 0.03325 0.01747 D17 -2.21348 -0.00102 0.00951 0.05067 0.06100 -2.15249 D18 -2.03031 -0.00099 -0.00784 0.01979 0.01073 -2.01958 D19 0.69610 -0.00392 -0.02426 -0.10339 -0.13164 0.56446 D20 -2.93343 0.00091 -0.00775 0.00659 -0.00445 -2.93788 D21 2.90690 -0.00437 -0.01568 -0.13687 -0.15741 2.74949 D22 1.43693 -0.00036 0.00081 0.03305 0.03255 1.46948 D23 -0.78788 0.00041 -0.00178 0.05254 0.05288 -0.73500 D24 -0.97047 -0.00246 -0.00877 -0.09233 -0.09545 -1.06592 D25 -2.91445 0.00025 -0.01691 -0.07518 -0.08709 -3.00153 D26 1.09396 0.00133 0.00644 -0.04244 -0.03338 1.06058 D27 0.12961 0.00103 -0.00289 -0.04179 -0.04451 0.08510 D28 -1.76155 -0.00181 -0.00036 -0.04072 -0.04038 -1.80193 D29 -0.03945 0.00060 -0.00121 0.01611 0.01508 -0.02438 D30 1.78427 -0.00038 0.01061 -0.02989 -0.01965 1.76462 D31 -1.85125 0.00194 -0.00424 0.05418 0.05014 -1.80111 D32 -1.89977 0.00106 -0.00533 0.00382 0.00047 -1.89929 D33 1.22058 0.00161 -0.00656 0.00696 0.00139 1.22197 D34 0.03217 -0.00111 -0.00630 -0.01022 -0.01659 0.01558 D35 0.35314 -0.00326 0.00330 0.00872 0.00990 0.36304 D36 1.95440 -0.00295 0.00319 -0.02359 -0.02209 1.93232 D37 -1.58749 -0.00065 -0.00641 0.02899 0.02288 -1.56461 D38 -0.02351 0.00093 0.00218 0.00828 0.01092 -0.01259 D39 3.13471 0.00049 0.00316 0.00597 0.01038 -3.13810 D40 1.66709 -0.00147 -0.00321 -0.00239 -0.00576 1.66133 D41 0.00655 -0.00038 0.00268 -0.00311 -0.00134 0.00521 Item Value Threshold Converged? Maximum Force 0.016589 0.000450 NO RMS Force 0.003522 0.000300 NO Maximum Displacement 0.480157 0.001800 NO RMS Displacement 0.103254 0.001200 NO Predicted change in Energy=-6.843548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214821 -0.464293 0.026339 2 6 0 0.210683 -0.408347 1.436274 3 6 0 0.985297 0.568531 2.052296 4 6 0 1.101507 1.908021 1.424729 5 6 0 1.097761 1.873439 -0.079177 6 6 0 0.954752 0.506866 -0.634022 7 1 0 -0.218033 -1.323684 -0.506507 8 1 0 -0.252636 -1.218268 2.021625 9 1 0 1.211462 0.590928 3.131888 10 1 0 0.203727 2.471007 1.779138 11 1 0 2.020458 2.444682 1.787359 12 1 0 2.020078 2.362216 -0.503222 13 1 0 0.198595 2.416746 -0.473203 14 1 0 1.158583 0.470946 -1.718219 15 6 0 2.786153 -0.521714 1.413320 16 6 0 2.781322 -0.529326 0.021679 17 6 0 3.753832 0.521217 1.850984 18 1 0 2.462274 -1.323191 2.085337 19 6 0 3.729272 0.515970 -0.444059 20 1 0 2.471079 -1.346248 -0.639959 21 8 0 4.298221 1.136334 0.695123 22 8 0 4.138626 0.943525 2.928749 23 8 0 4.096767 0.928547 -1.531517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411050 0.000000 3 C 2.401013 1.390611 0.000000 4 C 2.893023 2.481786 1.483772 0.000000 5 C 2.501142 2.879244 2.501722 1.504308 0.000000 6 C 1.388065 2.382725 2.687199 2.494640 1.481832 7 H 1.099927 2.189985 3.402345 3.989332 3.483607 8 H 2.183612 1.101487 2.173953 3.458854 3.974367 9 H 3.428005 2.207989 1.103255 2.158985 3.459581 10 H 3.418833 2.899704 2.074822 1.117394 2.147025 11 H 3.850150 3.396810 2.159095 1.124267 2.159084 12 H 3.395371 3.835567 3.289187 2.183360 1.126671 13 H 2.924071 3.409897 3.226910 2.162452 1.122024 14 H 2.192908 3.409179 3.775756 3.456380 2.158042 15 C 2.922116 2.578066 2.200001 2.956649 3.288613 16 C 2.567329 2.936648 2.924791 3.275819 2.935614 17 C 4.101848 3.686458 2.776247 3.023200 3.550878 18 H 3.166737 2.515529 2.400242 3.567747 4.094565 19 C 3.678799 4.095178 3.709980 3.512168 2.983406 20 H 2.512469 3.209329 3.622452 4.090101 3.544977 21 O 4.436603 4.432078 3.624884 3.368502 3.374287 22 O 5.079585 4.414043 3.294279 3.523694 4.377124 23 O 4.408676 5.069193 4.759681 4.320919 3.463546 6 7 8 9 10 6 C 0.000000 7 H 2.177750 0.000000 8 H 3.389149 2.530565 0.000000 9 H 3.775585 4.352828 2.578654 0.000000 10 H 3.200817 4.449914 3.725295 2.525898 0.000000 11 H 3.279321 4.947044 4.317296 2.428711 1.816941 12 H 2.143444 4.312193 4.935580 4.123754 2.918927 13 H 2.060407 3.763708 4.431829 4.166076 2.253000 14 H 1.103776 2.565934 4.339519 4.851879 4.140471 15 C 2.933192 3.654316 3.176391 2.582847 3.969777 16 C 2.199999 3.147398 3.698558 3.659622 4.328355 17 C 3.743034 4.973644 4.371122 2.847669 4.050936 18 H 3.607859 3.728499 2.717684 2.514688 4.426143 19 C 2.781031 4.355393 4.994274 4.374058 4.603721 20 H 2.394434 2.692516 3.810385 4.423360 5.056120 21 O 3.652622 5.281303 5.292831 3.970312 4.440870 22 O 4.798027 5.993471 4.977892 2.955314 4.374728 23 O 3.294779 4.974001 6.012565 5.494208 5.338106 11 12 13 14 15 11 H 0.000000 12 H 2.292065 0.000000 13 H 2.903464 1.822546 0.000000 14 H 4.114309 2.407341 2.501555 0.000000 15 C 3.086373 3.546414 4.346144 3.666183 0.000000 16 C 3.541365 3.035791 3.949015 2.580905 1.391671 17 C 2.590048 3.455063 4.651298 4.413281 1.488508 18 H 3.805373 4.525307 5.065323 4.402906 1.094929 19 C 3.408695 2.516638 4.009922 2.869486 2.327256 20 H 4.523945 3.738288 4.399103 2.487465 2.234968 21 O 2.844812 2.851097 4.450997 4.015506 2.356116 22 O 2.835997 4.275436 5.409944 5.540604 2.504522 23 O 4.198173 2.724965 4.304707 2.979459 3.534548 16 17 18 19 20 16 C 0.000000 17 C 2.322880 0.000000 18 H 2.233988 2.263821 0.000000 19 C 1.485990 2.295180 3.374262 0.000000 20 H 1.096073 3.367146 2.725408 2.255944 0.000000 21 O 2.351369 1.418006 3.369371 1.416436 3.359182 22 O 3.530244 1.219831 2.942703 3.424354 4.556253 23 O 2.503638 3.424154 4.563280 1.219769 2.934694 21 22 23 21 O 0.000000 22 O 2.247605 0.000000 23 O 2.245370 4.460487 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 -2.216157 0.655058 -0.760611 2 6 0 -2.199325 -0.754770 -0.704340 3 6 0 -1.301812 -1.361825 0.167299 4 6 0 -1.024010 -0.731259 1.481373 5 6 0 -1.046898 0.772489 1.447273 6 6 0 -1.366345 1.323977 0.109498 7 1 0 -2.759030 1.182440 -1.558731 8 1 0 -2.755172 -1.345757 -1.449351 9 1 0 -1.064003 -2.439128 0.161222 10 1 0 -1.840199 -1.093607 2.153019 11 1 0 -0.041258 -1.084150 1.898077 12 1 0 -0.074588 1.206199 1.815911 13 1 0 -1.874313 1.158497 2.099438 14 1 0 -1.179351 2.410058 0.047999 15 6 0 0.341006 -0.706864 -1.141203 16 6 0 0.321545 0.684652 -1.148392 17 6 0 1.436598 -1.133593 -0.228385 18 1 0 -0.074601 -1.383142 -1.895385 19 6 0 1.388964 1.161091 -0.230903 20 1 0 -0.095620 1.342076 -1.919848 21 8 0 2.042712 0.028390 0.313060 22 8 0 1.882116 -2.206956 0.142282 23 8 0 1.794764 2.252664 0.131908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949947 0.8980813 0.6921066 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 425.5140731757 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= 12.939293 Diff= 0.860D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.174121 Diff=-0.131D+02 RMSDP= 0.549D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.128784 Diff=-0.955D+00 RMSDP= 0.284D-02. It= 4 PL= 0.328D-02 DiagD=F ESCF= -1.302112 Diff=-0.173D+00 RMSDP= 0.568D-03. It= 5 PL= 0.168D-02 DiagD=F ESCF= -1.258298 Diff= 0.438D-01 RMSDP= 0.355D-03. It= 6 PL= 0.748D-03 DiagD=F ESCF= -1.260500 Diff=-0.220D-02 RMSDP= 0.504D-03. It= 7 PL= 0.259D-03 DiagD=F ESCF= -1.263420 Diff=-0.292D-02 RMSDP= 0.113D-03. It= 8 PL= 0.215D-03 DiagD=F ESCF= -1.262361 Diff= 0.106D-02 RMSDP= 0.831D-04. 3-point extrapolation. It= 9 PL= 0.155D-03 DiagD=F ESCF= -1.262468 Diff=-0.107D-03 RMSDP= 0.223D-03. It= 10 PL= 0.625D-03 DiagD=F ESCF= -1.262512 Diff=-0.441D-04 RMSDP= 0.950D-04. It= 11 PL= 0.163D-03 DiagD=F ESCF= -1.262424 Diff= 0.885D-04 RMSDP= 0.715D-04. It= 12 PL= 0.127D-03 DiagD=F ESCF= -1.262503 Diff=-0.791D-04 RMSDP= 0.226D-03. It= 13 PL= 0.209D-04 DiagD=F ESCF= -1.262947 Diff=-0.444D-03 RMSDP= 0.383D-05. It= 14 PL= 0.125D-04 DiagD=F ESCF= -1.262602 Diff= 0.345D-03 RMSDP= 0.352D-05. It= 15 PL= 0.546D-05 DiagD=F ESCF= -1.262602 Diff=-0.191D-06 RMSDP= 0.361D-05. It= 16 PL= 0.360D-05 DiagD=F ESCF= -1.262602 Diff=-0.164D-06 RMSDP= 0.148D-05. It= 17 PL= 0.280D-05 DiagD=F ESCF= -1.262602 Diff= 0.479D-08 RMSDP= 0.109D-05. 3-point extrapolation. It= 18 PL= 0.211D-05 DiagD=F ESCF= -1.262602 Diff=-0.184D-07 RMSDP= 0.290D-05. It= 19 PL= 0.861D-05 DiagD=F ESCF= -1.262602 Diff=-0.775D-08 RMSDP= 0.125D-05. It= 20 PL= 0.227D-05 DiagD=F ESCF= -1.262602 Diff= 0.155D-07 RMSDP= 0.938D-06. It= 21 PL= 0.178D-05 DiagD=F ESCF= -1.262602 Diff=-0.136D-07 RMSDP= 0.282D-05. It= 22 PL= 0.492D-06 DiagD=F ESCF= -1.262602 Diff=-0.701D-07 RMSDP= 0.369D-07. Energy= -0.046400676313 NIter= 23. Dipole moment= -1.993939 -0.023061 -0.732260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632833 0.009266923 0.001293232 2 6 0.001052595 0.000327357 0.004777913 3 6 -0.015696383 -0.000805744 0.004682241 4 6 0.007781575 0.001562903 0.003153838 5 6 0.002379582 -0.002433546 -0.008133540 6 6 -0.011874532 -0.005562848 -0.011414199 7 1 0.000752188 0.001059072 0.001237525 8 1 0.001805362 0.000519607 -0.001208248 9 1 -0.002125618 -0.006880661 0.000192899 10 1 -0.003139646 0.006817832 0.002819056 11 1 -0.000467271 -0.000529153 0.001655097 12 1 -0.001859036 0.000623807 0.001690487 13 1 -0.000704350 0.007299308 -0.000368623 14 1 -0.001121938 -0.005908760 -0.000314384 15 6 0.008481431 -0.002509313 0.003974009 16 6 0.006794766 -0.005927945 -0.005654521 17 6 -0.000413461 0.002508335 -0.007998085 18 1 0.003516827 0.000403880 -0.001452131 19 6 0.002536592 0.001230526 0.008648217 20 1 0.003053167 0.000665475 0.002012989 21 8 -0.001459921 -0.002068855 0.001268631 22 8 0.000867198 -0.000081143 -0.002021448 23 8 0.000473702 0.000422943 0.001159044 ------------------------------------------------------------------- Cartesian Forces: Max 0.015696383 RMS 0.004602965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011407398 RMS 0.003118049 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1087267E-01 0.2391629E-01 0.4546135 Update second derivatives using D2CorL and points 10 11 Trust test= 2.98D-01 RLast= 6.70D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 6.89069379D-04. Quartic linear search produced a step of -0.38799. Iteration 1 RMS(Cart)= 0.06087114 RMS(Int)= 0.00237308 Iteration 2 RMS(Cart)= 0.00269582 RMS(Int)= 0.00092332 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00092332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092332 Iteration 1 RMS(Cart)= 0.00013665 RMS(Int)= 0.00006203 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00006779 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00007119 Iteration 4 RMS(Cart)= 0.00000319 RMS(Int)= 0.00007227 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00007259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66650 0.00197 0.00061 -0.00275 -0.00324 2.66326 R2 2.62306 -0.00572 0.00980 -0.02268 -0.01321 2.60985 R3 2.07856 -0.00172 0.00419 -0.00650 -0.00231 2.07625 R4 5.52569 0.00365 -0.06909 0.17695 0.10824 5.63394 R5 2.62787 -0.00725 0.00501 -0.02316 -0.01929 2.60858 R6 2.08151 -0.00178 0.00055 -0.00516 -0.00461 2.07690 R7 5.47965 0.00298 -0.05663 0.17483 0.11837 5.59802 R8 2.80392 0.00483 0.01309 0.01524 0.02831 2.83223 R9 2.08485 -0.00039 -0.00136 -0.00081 -0.00217 2.08268 R10 4.15740 0.01042 0.00000 0.00000 0.00000 4.15740 R11 4.53580 0.00273 0.04273 -0.04513 -0.00243 4.53338 R12 2.84273 0.01141 0.01425 0.02636 0.04135 2.88408 R13 2.11157 0.00525 -0.00273 0.01374 0.01091 2.12248 R14 2.12456 -0.00010 0.00435 -0.00602 -0.00167 2.12288 R15 2.80026 0.00619 0.01757 0.00147 0.01963 2.81989 R16 2.12910 -0.00191 0.00266 -0.01575 -0.01295 2.11615 R17 2.12032 0.00225 -0.00671 0.01352 0.00659 2.12691 R18 2.08583 0.00029 -0.00155 -0.00209 -0.00364 2.08219 R19 4.15739 0.00869 0.00000 0.00000 0.00000 4.15740 R20 4.52482 0.00241 0.05200 0.01284 0.06465 4.58948 R21 4.75576 -0.00093 -0.01832 -0.10532 -0.12477 4.63098 R22 2.62988 0.00158 0.01050 -0.00999 0.00135 2.63123 R23 2.81287 -0.00063 -0.00352 0.00618 0.00261 2.81549 R24 2.06912 -0.00246 0.00492 -0.01047 -0.00553 2.06359 R25 2.80811 0.00054 -0.00111 0.01547 0.01416 2.82227 R26 2.07128 -0.00268 0.00835 -0.02050 -0.01204 2.05923 R27 2.67964 -0.00624 0.00100 -0.01803 -0.01753 2.66211 R28 2.30515 -0.00154 0.00104 -0.00090 0.00015 2.30529 R29 2.67668 -0.00468 0.00015 -0.01329 -0.01341 2.66327 R30 2.30503 -0.00075 0.00098 -0.00108 -0.00009 2.30493 A1 2.03665 0.00534 0.00639 0.01921 0.02738 2.06403 A2 2.11050 -0.00321 0.00365 -0.03172 -0.02976 2.08074 A3 2.12464 -0.00234 -0.01125 0.00524 -0.00750 2.11713 A4 2.05879 0.00102 0.00020 0.00299 0.00403 2.06282 A5 2.09795 -0.00085 0.01095 -0.02995 -0.02007 2.07789 A6 2.11230 -0.00021 -0.00859 0.01450 0.00481 2.11711 A7 2.08339 -0.00050 -0.02201 0.01876 -0.00256 2.08083 A8 2.16752 -0.00630 -0.03615 0.00519 -0.03189 2.13563 A9 1.54998 0.00277 0.05644 0.00991 0.06526 1.61524 A10 1.36455 0.00443 0.05486 0.02841 0.08178 1.44633 A11 1.96005 0.00652 0.04723 0.00324 0.05046 2.01051 A12 1.83426 -0.00336 -0.02240 -0.06000 -0.08304 1.75122 A13 2.30383 -0.00443 -0.02526 -0.06188 -0.08806 2.21577 A14 1.69761 0.00010 -0.01402 -0.02018 -0.03416 1.66345 A15 1.44686 -0.00324 -0.02442 -0.03584 -0.06083 1.38604 A16 1.98438 -0.00163 -0.00217 -0.00441 -0.00566 1.97872 A17 1.83151 0.00084 -0.00100 0.04385 0.04228 1.87379 A18 1.93748 -0.00165 -0.00136 -0.01356 -0.01510 1.92238 A19 1.90358 0.00093 -0.00963 0.02602 0.01599 1.91957 A20 1.91290 0.00237 0.01657 -0.01718 -0.00080 1.91210 A21 1.89012 -0.00089 -0.00402 -0.03313 -0.03732 1.85279 A22 1.97770 -0.00033 0.00062 0.00232 0.00298 1.98068 A23 1.94363 -0.00149 0.00401 -0.04493 -0.04053 1.90311 A24 1.91978 -0.00170 -0.00408 -0.00857 -0.01389 1.90590 A25 1.91576 0.00215 0.00523 0.02475 0.03009 1.94584 A26 1.81082 0.00426 0.00770 0.05292 0.05898 1.86980 A27 1.88998 -0.00269 -0.01442 -0.02111 -0.03634 1.85364 A28 2.11594 -0.00448 -0.03768 0.01752 -0.01875 2.09719 A29 2.14477 -0.00326 -0.02213 -0.01107 -0.03328 2.11149 A30 1.54205 0.00269 0.06598 -0.00587 0.05912 1.60117 A31 1.36666 0.00481 0.07116 -0.00903 0.06069 1.42735 A32 1.96057 0.00737 0.04111 0.01737 0.05954 2.02011 A33 1.81588 -0.00299 -0.01990 -0.04560 -0.06668 1.74920 A34 2.28305 -0.00389 -0.02308 -0.05122 -0.07519 2.20786 A35 1.69523 0.00035 -0.00689 -0.01533 -0.02182 1.67341 A36 1.42572 -0.00213 -0.01774 -0.01038 -0.02848 1.39724 A37 1.80171 0.00023 -0.00336 0.06286 0.05956 1.86127 A38 1.86534 0.00181 0.00229 0.01583 0.01776 1.88310 A39 1.67049 0.00156 0.01178 0.04081 0.05223 1.72272 A40 1.87561 -0.00190 -0.00115 -0.00327 -0.00449 1.87112 A41 2.22523 -0.00080 -0.01988 0.00683 -0.01303 2.21220 A42 2.12317 0.00079 0.00615 -0.01504 -0.00922 2.11395 A43 1.87375 0.00052 0.00057 -0.00548 -0.00437 1.86938 A44 1.67591 0.00222 0.01232 0.03772 0.05007 1.72598 A45 1.88320 -0.00235 -0.00150 -0.00871 -0.01069 1.87252 A46 2.22520 -0.00094 -0.02097 0.00242 -0.01904 2.20616 A47 2.11257 0.00171 0.00579 -0.00948 -0.00456 2.10801 A48 1.89004 0.00279 0.00113 0.01061 0.01183 1.90187 A49 2.35665 0.00023 0.00238 -0.00704 -0.00488 2.35177 A50 2.03635 -0.00299 -0.00351 -0.00310 -0.00683 2.02951 A51 1.66109 -0.00051 -0.00226 -0.04211 -0.04552 1.61557 A52 1.54120 -0.00026 0.01240 -0.04505 -0.03234 1.50886 A53 1.50627 0.00014 -0.01245 0.08896 0.07651 1.58278 A54 1.88836 0.00212 0.00055 0.00848 0.00928 1.89764 A55 2.35965 0.00020 0.00157 -0.00525 -0.00382 2.35583 A56 2.03517 -0.00232 -0.00218 -0.00319 -0.00550 2.02966 A57 1.88744 -0.00064 0.00081 -0.00677 -0.00596 1.88148 D1 -0.04691 0.00177 0.01918 -0.00182 0.01650 -0.03041 D2 -3.01047 0.00204 0.00130 0.07426 0.07532 -2.93515 D3 2.93575 0.00016 0.01017 -0.05139 -0.04178 2.89397 D4 -0.56956 -0.00150 -0.05809 0.05766 -0.00186 -0.57141 D5 2.97137 -0.00198 -0.02127 -0.01997 -0.03810 2.93327 D6 2.73236 0.00020 -0.05064 0.11127 0.05978 2.79214 D7 0.64091 0.00006 0.02705 -0.04242 -0.01445 0.62646 D8 -2.93119 0.00086 0.01208 0.03576 0.04500 -2.88619 D9 -2.68025 -0.00027 0.04662 -0.12392 -0.07730 -2.75755 D10 -0.60246 0.00030 -0.02682 0.03277 0.00536 -0.59710 D11 1.47620 0.00108 -0.04031 0.09069 0.05039 1.52660 D12 2.92150 0.00240 0.00763 -0.03657 -0.03171 2.88979 D13 1.08972 -0.00366 -0.01852 -0.04489 -0.06332 1.02640 D14 3.01332 -0.00474 -0.01485 -0.03023 -0.04365 2.96967 D15 -1.00751 -0.00352 -0.00825 -0.05949 -0.06611 -1.07362 D16 0.01747 -0.00053 -0.01290 0.01903 0.00623 0.02370 D17 -2.15249 -0.00198 -0.02367 0.01971 -0.00411 -2.15660 D18 -2.01958 -0.00120 -0.00416 -0.05041 -0.05461 -2.07418 D19 0.56446 -0.00082 0.05108 -0.07058 -0.01751 0.54695 D20 -2.93788 -0.00233 0.00173 -0.00657 -0.00162 -2.93950 D21 2.74949 -0.00134 0.06108 -0.10877 -0.04541 2.70408 D22 1.46948 -0.00060 -0.01263 0.03653 0.02549 1.49497 D23 -0.73500 -0.00069 -0.02052 0.04791 0.02945 -0.70555 D24 -1.06592 0.00513 0.03703 -0.01904 0.01707 -1.04885 D25 -3.00153 0.00670 0.03379 -0.02256 0.01056 -2.99098 D26 1.06058 0.00086 0.01295 -0.00802 0.00381 1.06439 D27 0.08510 0.00075 0.01727 -0.07913 -0.06025 0.02485 D28 -1.80193 -0.00136 0.01567 -0.08385 -0.06892 -1.87085 D29 -0.02438 0.00079 -0.00585 0.04035 0.03457 0.01020 D30 1.76462 0.00256 0.00762 0.07705 0.08474 1.84936 D31 -1.80111 -0.00093 -0.01945 -0.00996 -0.02923 -1.83034 D32 -1.89929 -0.00260 -0.00018 -0.05230 -0.05259 -1.95189 D33 1.22197 -0.00032 -0.00054 -0.02185 -0.02259 1.19938 D34 0.01558 -0.00050 0.00644 -0.02096 -0.01463 0.00095 D35 0.36304 0.00026 -0.00384 0.04377 0.04019 0.40324 D36 1.93232 0.00002 0.00857 -0.01690 -0.00854 1.92377 D37 -1.56461 -0.00060 -0.00888 0.03721 0.02823 -1.53639 D38 -0.01259 -0.00003 -0.00424 0.00620 0.00168 -0.01091 D39 -3.13810 -0.00186 -0.00403 -0.01779 -0.02206 3.12302 D40 1.66133 -0.00011 0.00223 -0.04911 -0.04789 1.61344 D41 0.00521 0.00051 0.00052 0.00998 0.01111 0.01632 Item Value Threshold Converged? Maximum Force 0.011407 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.227961 0.001800 NO RMS Displacement 0.061692 0.001200 NO Predicted change in Energy=-4.598917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146486 -0.446779 0.024078 2 6 0 0.136204 -0.410697 1.432915 3 6 0 0.928109 0.525387 2.067065 4 6 0 1.102889 1.877802 1.445226 5 6 0 1.115598 1.845552 -0.080572 6 6 0 0.919466 0.479495 -0.648145 7 1 0 -0.280714 -1.316847 -0.493253 8 1 0 -0.308846 -1.250297 1.985096 9 1 0 1.159868 0.470296 3.143119 10 1 0 0.259962 2.525138 1.808456 11 1 0 2.048006 2.356302 1.819098 12 1 0 2.066167 2.309776 -0.447877 13 1 0 0.279773 2.490090 -0.471392 14 1 0 1.117961 0.376483 -1.727061 15 6 0 2.784377 -0.454767 1.408608 16 6 0 2.778970 -0.490170 0.016683 17 6 0 3.753857 0.599523 1.818924 18 1 0 2.518416 -1.270620 2.083974 19 6 0 3.756112 0.535095 -0.457147 20 1 0 2.521404 -1.345461 -0.607483 21 8 0 4.313953 1.180907 0.664453 22 8 0 4.148348 1.034164 2.888335 23 8 0 4.158232 0.903530 -1.548142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409337 0.000000 3 C 2.393708 1.380403 0.000000 4 C 2.887567 2.484322 1.498752 0.000000 5 C 2.490966 2.887995 2.527911 1.526191 0.000000 6 C 1.381074 2.395151 2.715611 2.524105 1.492219 7 H 1.098704 2.169114 3.377915 3.984700 3.481488 8 H 2.167616 1.099047 2.165602 3.474113 3.985011 9 H 3.405347 2.179182 1.102107 2.206165 3.505064 10 H 3.468310 2.962343 2.124219 1.123168 2.182287 11 H 3.833423 3.385322 2.160534 1.123382 2.176923 12 H 3.392125 3.829243 3.286967 2.167566 1.119820 13 H 2.981351 3.472976 3.274776 2.173899 1.125510 14 H 2.165182 3.401315 3.801790 3.509642 2.206603 15 C 2.979171 2.648651 2.200000 2.875695 3.208418 16 C 2.632853 2.999374 2.942976 3.233771 2.869122 17 C 4.162853 3.775839 2.837590 2.966694 3.481534 18 H 3.247759 2.615011 2.398959 3.510595 4.045205 19 C 3.771612 4.191729 3.790691 3.530081 2.971771 20 H 2.616627 3.275086 3.632061 4.076177 3.526541 21 O 4.519649 4.536223 3.723032 3.377306 3.350565 22 O 5.139267 4.505904 3.362035 3.474062 4.320918 23 O 4.515454 5.175964 4.862757 4.386864 3.506963 6 7 8 9 10 6 C 0.000000 7 H 2.165933 0.000000 8 H 3.381551 2.479402 0.000000 9 H 3.798890 4.300275 2.541374 0.000000 10 H 3.264122 4.511214 3.822128 2.610275 0.000000 11 H 3.298983 4.925639 4.311597 2.469583 1.796028 12 H 2.169091 4.319988 4.922821 4.135253 2.898240 13 H 2.117296 3.848038 4.513458 4.233063 2.280203 14 H 1.101849 2.519114 4.296778 4.871264 4.225253 15 C 2.929329 3.708779 3.245495 2.550157 3.925861 16 C 2.200000 3.210155 3.739927 3.649465 4.318326 17 C 3.759602 5.029553 4.467103 2.915299 3.989411 18 H 3.617183 3.805176 2.829064 2.449129 4.425416 19 C 2.843613 4.441504 5.067156 4.439212 4.616957 20 H 2.428646 2.804591 3.839381 4.383808 5.092388 21 O 3.706404 5.356307 5.387497 4.073942 4.421599 22 O 4.820791 6.048056 5.089321 3.051864 4.302173 23 O 3.388127 5.074161 6.089132 5.584426 5.393781 11 12 13 14 15 11 H 0.000000 12 H 2.267525 0.000000 13 H 2.896703 1.795625 0.000000 14 H 4.166523 2.504602 2.597422 0.000000 15 C 2.934766 3.406620 4.298793 3.646963 0.000000 16 C 3.447523 2.926363 3.919969 2.559430 1.392385 17 C 2.448714 3.303278 4.570454 4.423992 1.489892 18 H 3.666880 4.408405 5.067974 4.381576 1.092003 19 C 3.378715 2.450611 3.988376 2.932181 2.324895 20 H 4.451455 3.686932 4.444646 2.487609 2.219710 21 O 2.801656 2.750303 4.390753 4.071953 2.359830 22 O 2.702361 4.134365 5.326665 5.560366 2.503383 23 O 4.231064 2.750427 4.326547 3.090800 3.531970 16 17 18 19 20 16 C 0.000000 17 C 2.320756 0.000000 18 H 2.225013 2.256989 0.000000 19 C 1.493483 2.276984 3.354071 0.000000 20 H 1.089700 3.345049 2.692499 2.254683 0.000000 21 O 2.359719 1.408730 3.353949 1.409342 3.348669 22 O 3.527772 1.219908 2.935252 3.405168 4.531038 23 O 2.508673 3.404860 4.539624 1.219719 2.936325 21 22 23 21 O 0.000000 22 O 2.234862 0.000000 23 O 2.235344 4.438410 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 2.270957 -0.756751 -0.667651 2 6 0 2.314863 0.651866 -0.677644 3 6 0 1.409538 1.338096 0.106567 4 6 0 1.016823 0.771207 1.437233 5 6 0 0.966692 -0.754062 1.454565 6 6 0 1.349500 -1.376446 0.153483 7 1 0 2.809190 -1.315628 -1.445540 8 1 0 2.895896 1.162224 -1.458566 9 1 0 1.218649 2.416276 -0.018851 10 1 0 1.762972 1.139324 2.191724 11 1 0 0.021425 1.183777 1.754970 12 1 0 -0.052552 -1.082377 1.782203 13 1 0 1.685287 -1.139225 2.230480 14 1 0 1.138780 -2.453729 0.057920 15 6 0 -0.296433 0.685355 -1.119642 16 6 0 -0.324467 -0.706692 -1.107179 17 6 0 -1.401195 1.156356 -0.237917 18 1 0 0.107466 1.323685 -1.908230 19 6 0 -1.457022 -1.119910 -0.225669 20 1 0 0.040932 -1.367945 -1.892464 21 8 0 -2.073966 0.037230 0.290716 22 8 0 -1.826499 2.249815 0.096207 23 8 0 -1.939983 -2.187107 0.114262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143265 0.8780268 0.6756520 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 424.4077712092 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= 0.971D+00 DiagD=T ESCF= 228.449814 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.160D+00 DiagD=T ESCF= 47.071912 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.592D-01 DiagD=T ESCF= 7.845189 Diff=-0.392D+02 RMSDP= 0.256D-01. It= 4 PL= 0.348D-01 DiagD=F ESCF= -3.332482 Diff=-0.112D+02 RMSDP= 0.573D-02. It= 5 PL= 0.116D-01 DiagD=F ESCF= -1.193527 Diff= 0.214D+01 RMSDP= 0.248D-02. It= 6 PL= 0.102D-01 DiagD=F ESCF= -1.314179 Diff=-0.121D+00 RMSDP= 0.333D-02. It= 7 PL= 0.358D-02 DiagD=F ESCF= -1.451448 Diff=-0.137D+00 RMSDP= 0.275D-03. It= 8 PL= 0.140D-02 DiagD=F ESCF= -1.368657 Diff= 0.828D-01 RMSDP= 0.175D-03. It= 9 PL= 0.841D-03 DiagD=F ESCF= -1.369218 Diff=-0.561D-03 RMSDP= 0.233D-03. It= 10 PL= 0.184D-03 DiagD=F ESCF= -1.369858 Diff=-0.640D-03 RMSDP= 0.322D-04. It= 11 PL= 0.826D-04 DiagD=F ESCF= -1.369507 Diff= 0.351D-03 RMSDP= 0.189D-04. It= 12 PL= 0.627D-04 DiagD=F ESCF= -1.369513 Diff=-0.601D-05 RMSDP= 0.306D-04. It= 13 PL= 0.147D-04 DiagD=F ESCF= -1.369523 Diff=-0.100D-04 RMSDP= 0.460D-05. It= 14 PL= 0.908D-05 DiagD=F ESCF= -1.369518 Diff= 0.524D-05 RMSDP= 0.286D-05. It= 15 PL= 0.533D-05 DiagD=F ESCF= -1.369518 Diff=-0.126D-06 RMSDP= 0.507D-05. It= 16 PL= 0.117D-05 DiagD=F ESCF= -1.369518 Diff=-0.260D-06 RMSDP= 0.782D-06. It= 17 PL= 0.178D-05 DiagD=F ESCF= -1.369518 Diff= 0.133D-06 RMSDP= 0.479D-06. It= 18 PL= 0.107D-05 DiagD=F ESCF= -1.369518 Diff=-0.354D-08 RMSDP= 0.856D-06. It= 19 PL= 0.204D-06 DiagD=F ESCF= -1.369518 Diff=-0.752D-08 RMSDP= 0.141D-06. It= 20 PL= 0.281D-06 DiagD=F ESCF= -1.369518 Diff= 0.371D-08 RMSDP= 0.876D-07. Energy= -0.050329849018 NIter= 21. Dipole moment= 1.942287 -0.049419 -0.760177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457310 -0.000773918 0.002081447 2 6 0.003010057 -0.005679523 -0.000952143 3 6 -0.008303107 0.015492688 0.001390772 4 6 0.003184019 -0.007041443 -0.000278546 5 6 -0.002433055 -0.002184347 0.004521735 6 6 -0.006749841 0.008422601 -0.004310596 7 1 -0.001675505 0.000446969 -0.001053308 8 1 -0.001179671 0.000270053 0.001064844 9 1 -0.002037672 -0.000750367 -0.000038857 10 1 -0.001338543 0.000002883 -0.000611788 11 1 0.000472746 -0.000297625 0.000436290 12 1 0.002191714 -0.000958867 -0.002483915 13 1 -0.000465723 -0.000014047 0.000061676 14 1 -0.000253313 0.000214360 -0.000375431 15 6 0.008331269 -0.003273048 0.002252775 16 6 0.010439414 -0.002489811 -0.002153694 17 6 -0.000886900 -0.000423038 0.001402171 18 1 0.000472733 0.000066463 0.000576531 19 6 -0.002501305 -0.001090684 0.000531397 20 1 -0.001109951 -0.000578992 -0.002023665 21 8 0.000376197 0.000388870 -0.000443038 22 8 0.000259038 0.000327233 0.000398365 23 8 -0.000259910 -0.000076411 0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.015492688 RMS 0.003475671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011068996 RMS 0.001754527 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1277558E-02 0.7085353E-02 0.1803097 Update second derivatives using D2CorL and points 11 12 Trust test= 8.54D-01 RLast= 4.57D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.31448694D-04. Quartic linear search produced a step of -0.10282. Iteration 1 RMS(Cart)= 0.01744980 RMS(Int)= 0.00043446 Iteration 2 RMS(Cart)= 0.00042075 RMS(Int)= 0.00013118 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013118 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000719 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66326 0.00005 0.00033 -0.00350 -0.00306 2.66020 R2 2.60985 0.00220 0.00136 0.00212 0.00349 2.61334 R3 2.07625 0.00079 0.00024 0.00202 0.00225 2.07850 R4 5.63394 -0.00028 -0.01113 -0.01512 -0.02623 5.60771 R5 2.60858 0.00257 0.00198 0.00847 0.01055 2.61914 R6 2.07690 0.00081 0.00047 0.00101 0.00149 2.07838 R7 5.59802 -0.00067 -0.01217 0.00567 -0.00655 5.59147 R8 2.83223 -0.00563 -0.00291 -0.01923 -0.02214 2.81010 R9 2.08268 -0.00043 0.00022 0.00057 0.00080 2.08348 R10 4.15740 0.01107 0.00000 0.00000 0.00000 4.15740 R11 4.53338 0.00035 0.00025 0.03084 0.03107 4.56445 R12 2.88408 -0.00165 -0.00425 0.00156 -0.00266 2.88143 R13 2.12248 0.00120 -0.00112 0.00599 0.00490 2.12738 R14 2.12288 0.00042 0.00017 0.00032 0.00049 2.12337 R15 2.81989 -0.00209 -0.00202 0.00074 -0.00134 2.81855 R16 2.11615 0.00175 0.00133 0.00614 0.00744 2.12359 R17 2.12691 0.00048 -0.00068 0.00184 0.00115 2.12806 R18 2.08219 0.00030 0.00037 -0.00031 0.00007 2.08226 R19 4.15740 0.01000 0.00000 0.00000 0.00000 4.15740 R20 4.58948 -0.00111 -0.00665 -0.01061 -0.01725 4.57222 R21 4.63098 -0.00174 0.01283 -0.03492 -0.02196 4.60903 R22 2.63123 0.00579 -0.00014 0.00480 0.00451 2.63574 R23 2.81549 -0.00020 -0.00027 -0.00010 -0.00035 2.81514 R24 2.06359 0.00007 0.00057 -0.00599 -0.00537 2.05822 R25 2.82227 -0.00280 -0.00146 -0.00591 -0.00732 2.81496 R26 2.05923 0.00225 0.00124 0.00260 0.00383 2.06307 R27 2.66211 0.00126 0.00180 0.00071 0.00253 2.66464 R28 2.30529 0.00055 -0.00001 0.00043 0.00042 2.30571 R29 2.66327 0.00099 0.00138 -0.00050 0.00086 2.66413 R30 2.30493 -0.00012 0.00001 0.00070 0.00071 2.30565 A1 2.06403 -0.00009 -0.00282 -0.00035 -0.00323 2.06081 A2 2.08074 0.00088 0.00306 0.00721 0.01009 2.09083 A3 2.11713 -0.00049 0.00077 -0.00089 -0.00033 2.11681 A4 2.06282 -0.00089 -0.00041 0.00567 0.00512 2.06794 A5 2.07789 0.00147 0.00206 0.00789 0.00967 2.08756 A6 2.11711 0.00000 -0.00049 -0.00517 -0.00600 2.11111 A7 2.08083 0.00108 0.00026 0.00817 0.00830 2.08913 A8 2.13563 -0.00192 0.00328 -0.06130 -0.05793 2.07770 A9 1.61524 -0.00037 -0.00671 -0.00531 -0.01185 1.60339 A10 1.44633 -0.00029 -0.00841 0.00470 -0.00359 1.44273 A11 2.01051 0.00102 -0.00519 0.05068 0.04553 2.05604 A12 1.75122 -0.00044 0.00854 -0.00874 -0.00019 1.75103 A13 2.21577 -0.00054 0.00905 -0.01523 -0.00623 2.20954 A14 1.66345 0.00019 0.00351 0.01697 0.01965 1.68311 A15 1.38604 -0.00058 0.00625 -0.01131 -0.00482 1.38122 A16 1.97872 0.00127 0.00058 -0.00356 -0.00309 1.97562 A17 1.87379 -0.00007 -0.00435 0.00144 -0.00292 1.87086 A18 1.92238 -0.00062 0.00155 0.00564 0.00717 1.92955 A19 1.91957 -0.00184 -0.00164 -0.01723 -0.01885 1.90072 A20 1.91210 0.00058 0.00008 0.00986 0.00992 1.92202 A21 1.85279 0.00060 0.00384 0.00395 0.00776 1.86055 A22 1.98068 0.00056 -0.00031 0.01088 0.01072 1.99141 A23 1.90311 0.00102 0.00417 0.01618 0.02038 1.92349 A24 1.90590 -0.00047 0.00143 -0.00683 -0.00534 1.90055 A25 1.94584 -0.00106 -0.00309 -0.01750 -0.02080 1.92504 A26 1.86980 -0.00015 -0.00606 -0.00074 -0.00678 1.86302 A27 1.85364 0.00004 0.00374 -0.00331 0.00052 1.85415 A28 2.09719 -0.00037 0.00193 -0.00994 -0.00811 2.08908 A29 2.11149 0.00035 0.00342 -0.00197 0.00154 2.11303 A30 1.60117 -0.00010 -0.00608 0.00129 -0.00461 1.59656 A31 1.42735 -0.00028 -0.00624 -0.00010 -0.00626 1.42109 A32 2.02011 0.00015 -0.00612 0.01087 0.00470 2.02481 A33 1.74920 -0.00037 0.00686 -0.00744 -0.00065 1.74855 A34 2.20786 0.00030 0.00773 -0.00468 0.00296 2.21082 A35 1.67341 0.00013 0.00224 0.00864 0.01060 1.68401 A36 1.39724 -0.00016 0.00293 0.00727 0.01000 1.40725 A37 1.86127 -0.00008 -0.00612 0.00028 -0.00597 1.85530 A38 1.88310 -0.00069 -0.00183 -0.00250 -0.00421 1.87889 A39 1.72272 0.00039 -0.00537 0.00540 0.00000 1.72273 A40 1.87112 -0.00041 0.00046 -0.00061 -0.00015 1.87097 A41 2.21220 0.00090 0.00134 -0.00121 0.00017 2.21237 A42 2.11395 -0.00044 0.00095 -0.00803 -0.00707 2.10687 A43 1.86938 -0.00077 0.00045 0.00442 0.00484 1.87422 A44 1.72598 0.00033 -0.00515 -0.01070 -0.01590 1.71007 A45 1.87252 -0.00021 0.00110 -0.00144 -0.00031 1.87221 A46 2.20616 0.00136 0.00196 0.00929 0.01126 2.21742 A47 2.10801 -0.00040 0.00047 -0.00228 -0.00168 2.10632 A48 1.90187 -0.00070 -0.00122 0.00019 -0.00101 1.90086 A49 2.35177 0.00055 0.00050 0.00182 0.00233 2.35409 A50 2.02951 0.00015 0.00070 -0.00202 -0.00131 2.02820 A51 1.61557 0.00000 0.00468 0.00671 0.01148 1.62705 A52 1.50886 -0.00069 0.00333 -0.00419 -0.00087 1.50799 A53 1.58278 -0.00032 -0.00787 -0.00155 -0.00942 1.57337 A54 1.89764 0.00040 -0.00095 0.00361 0.00266 1.90030 A55 2.35583 -0.00044 0.00039 -0.00155 -0.00116 2.35467 A56 2.02966 0.00005 0.00057 -0.00208 -0.00151 2.02815 A57 1.88148 0.00091 0.00061 -0.00172 -0.00115 1.88033 D1 -0.03041 0.00114 -0.00170 0.02832 0.02670 -0.00370 D2 -2.93515 -0.00150 -0.00774 -0.00945 -0.01744 -2.95259 D3 2.89397 0.00258 0.00430 0.05824 0.06267 2.95664 D4 -0.57141 0.00102 0.00019 -0.00885 -0.00865 -0.58007 D5 2.93327 0.00059 0.00392 -0.00771 -0.00365 2.92962 D6 2.79214 -0.00063 -0.00615 -0.04049 -0.04653 2.74560 D7 0.62646 -0.00231 0.00149 -0.02886 -0.02756 0.59890 D8 -2.88619 -0.00151 -0.00463 -0.02570 -0.03041 -2.91660 D9 -2.75755 0.00060 0.00795 0.01169 0.01945 -2.73810 D10 -0.59710 0.00159 -0.00055 0.02084 0.02017 -0.57692 D11 1.52660 0.00003 -0.00518 -0.00213 -0.00736 1.51923 D12 2.88979 0.00146 0.00326 0.04046 0.04421 2.93401 D13 1.02640 0.00080 0.00651 -0.01404 -0.00739 1.01901 D14 2.96967 0.00032 0.00449 -0.01324 -0.00877 2.96090 D15 -1.07362 -0.00015 0.00680 -0.01980 -0.01312 -1.08674 D16 0.02370 -0.00056 -0.00064 -0.00746 -0.00798 0.01572 D17 -2.15660 -0.00037 0.00042 -0.00490 -0.00446 -2.16106 D18 -2.07418 -0.00002 0.00561 0.00535 0.01086 -2.06332 D19 0.54695 -0.00066 0.00180 0.00202 0.00374 0.55069 D20 -2.93950 -0.00021 0.00017 -0.00137 -0.00148 -2.94098 D21 2.70408 0.00029 0.00467 0.01811 0.02256 2.72664 D22 1.49497 -0.00050 -0.00262 -0.00878 -0.01142 1.48355 D23 -0.70555 -0.00122 -0.00303 -0.02228 -0.02524 -0.73079 D24 -1.04885 -0.00079 -0.00175 -0.01008 -0.01195 -1.06080 D25 -2.99098 -0.00048 -0.00109 -0.00561 -0.00676 -2.99773 D26 1.06439 -0.00125 -0.00039 -0.02105 -0.02140 1.04299 D27 0.02485 0.00068 0.00620 0.01077 0.01688 0.04173 D28 -1.87085 0.00029 0.00709 0.00760 0.01480 -1.85605 D29 0.01020 0.00026 -0.00355 0.01348 0.00993 0.02013 D30 1.84936 0.00024 -0.00871 0.00269 -0.00609 1.84327 D31 -1.83034 0.00027 0.00301 0.00867 0.01171 -1.81862 D32 -1.95189 0.00037 0.00541 0.00234 0.00772 -1.94417 D33 1.19938 0.00026 0.00232 0.00432 0.00664 1.20602 D34 0.00095 -0.00035 0.00150 0.00158 0.00311 0.00406 D35 0.40324 -0.00011 -0.00413 0.00422 0.00004 0.40328 D36 1.92377 -0.00083 0.00088 0.00216 0.00310 1.92688 D37 -1.53639 0.00065 -0.00290 0.00405 0.00110 -1.53529 D38 -0.01091 0.00030 -0.00017 -0.00028 -0.00045 -0.01136 D39 3.12302 0.00039 0.00227 -0.00183 0.00043 3.12345 D40 1.61344 -0.00039 0.00492 0.00451 0.00954 1.62299 D41 0.01632 -0.00013 -0.00114 -0.00098 -0.00217 0.01415 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.090793 0.001800 NO RMS Displacement 0.017468 0.001200 NO Predicted change in Energy=-6.001638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153060 -0.445764 0.017764 2 6 0 0.152830 -0.416534 1.425180 3 6 0 0.932479 0.532950 2.066730 4 6 0 1.113285 1.875024 1.452375 5 6 0 1.123793 1.841225 -0.071999 6 6 0 0.930712 0.480886 -0.652345 7 1 0 -0.312527 -1.290123 -0.511443 8 1 0 -0.307293 -1.243360 1.985784 9 1 0 1.111823 0.434951 3.150150 10 1 0 0.255215 2.517099 1.797034 11 1 0 2.051570 2.360791 1.834762 12 1 0 2.071140 2.301371 -0.463949 13 1 0 0.280513 2.480752 -0.456742 14 1 0 1.126908 0.383897 -1.732276 15 6 0 2.790720 -0.450766 1.419236 16 6 0 2.781087 -0.497347 0.025274 17 6 0 3.757976 0.609776 1.817853 18 1 0 2.545537 -1.264573 2.100322 19 6 0 3.746531 0.528883 -0.458162 20 1 0 2.512615 -1.349186 -0.602549 21 8 0 4.309172 1.186098 0.654958 22 8 0 4.157532 1.055015 2.881258 23 8 0 4.139925 0.892836 -1.554254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407719 0.000000 3 C 2.400758 1.385987 0.000000 4 C 2.892438 2.484844 1.487039 0.000000 5 C 2.486102 2.877810 2.514428 1.524785 0.000000 6 C 1.382921 2.393026 2.719574 2.531166 1.491511 7 H 1.099897 2.174908 3.394203 3.988443 3.472962 8 H 2.172829 1.099833 2.167687 3.467980 3.974563 9 H 3.392157 2.149469 1.102528 2.226264 3.515679 10 H 3.457570 2.958877 2.113828 1.125760 2.168990 11 H 3.844811 3.389175 2.155731 1.123640 2.183221 12 H 3.384942 3.825667 3.290623 2.184389 1.123755 13 H 2.967474 3.457195 3.253752 2.169135 1.126118 14 H 2.167800 3.399859 3.806897 3.516482 2.209147 15 C 2.986871 2.638119 2.200001 2.867783 3.202444 16 C 2.628544 2.978926 2.940477 3.232077 2.867927 17 C 4.165322 3.768897 2.837477 2.954457 3.467987 18 H 3.275888 2.626791 2.415403 3.511160 4.048001 19 C 3.753596 4.165991 3.780739 3.520828 2.958060 20 H 2.601627 3.248094 3.628266 4.071409 3.519806 21 O 4.510240 4.520713 3.717762 3.365142 3.332311 22 O 5.146624 4.508133 3.367043 3.461439 4.306208 23 O 4.489787 5.146689 4.850644 4.377792 3.491930 6 7 8 9 10 6 C 0.000000 7 H 2.168402 0.000000 8 H 3.386061 2.497671 0.000000 9 H 3.807084 4.290911 2.487241 0.000000 10 H 3.256058 4.488466 3.806980 2.626793 0.000000 11 H 3.313015 4.941943 4.310099 2.514405 1.803537 12 H 2.156440 4.310795 4.921713 4.179178 2.907949 13 H 2.111986 3.817615 4.492267 4.229191 2.254211 14 H 1.101884 2.522845 4.304517 4.882717 4.215023 15 C 2.935822 3.749958 3.247593 2.568901 3.921701 16 C 2.199999 3.238365 3.733393 3.663396 4.313472 17 C 3.756583 5.060063 4.470875 2.967778 3.988440 18 H 3.637507 3.871757 2.855207 2.458873 4.431546 19 C 2.822915 4.448323 5.054425 4.468829 4.607407 20 H 2.419517 2.827228 3.829171 4.384988 5.079568 21 O 3.690577 5.371431 5.383782 4.124712 4.417066 22 O 4.819580 6.082066 5.100889 3.119796 4.305962 23 O 3.358897 5.067257 6.072310 5.613420 5.381481 11 12 13 14 15 11 H 0.000000 12 H 2.299562 0.000000 13 H 2.898624 1.799604 0.000000 14 H 4.181730 2.485343 2.596184 0.000000 15 C 2.936641 3.411516 4.291180 3.660186 0.000000 16 C 3.460548 2.928513 3.918454 2.569413 1.394773 17 C 2.445029 3.303564 4.557092 4.424586 1.489708 18 H 3.668486 4.417748 5.069158 4.406673 1.089162 19 C 3.389142 2.438992 3.977823 2.916644 2.323341 20 H 4.462845 3.679767 4.435310 2.489990 2.229824 21 O 2.805104 2.739448 4.375168 4.058228 2.359903 22 O 2.689848 4.134834 5.310956 5.560556 2.504608 23 O 4.242823 2.729947 4.315214 3.060880 3.530901 16 17 18 19 20 16 C 0.000000 17 C 2.322364 0.000000 18 H 2.224846 2.250106 0.000000 19 C 1.489611 2.277482 3.347344 0.000000 20 H 1.091728 3.353626 2.704395 2.251786 0.000000 21 O 2.359138 1.410067 3.347427 1.409799 3.352105 22 O 3.530025 1.220128 2.930679 3.405505 4.541239 23 O 2.504787 3.405454 4.533476 1.220097 2.929256 21 22 23 21 O 0.000000 22 O 2.235305 0.000000 23 O 2.235009 4.438511 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 2.272303 -0.753539 -0.657872 2 6 0 2.299262 0.653650 -0.685570 3 6 0 1.398473 1.347752 0.106743 4 6 0 1.001751 0.794771 1.428904 5 6 0 0.962741 -0.729288 1.455221 6 6 0 1.347902 -1.370729 0.164946 7 1 0 2.849248 -1.325936 -1.398999 8 1 0 2.892284 1.170757 -1.454047 9 1 0 1.260203 2.428629 -0.061052 10 1 0 1.759413 1.153240 2.180425 11 1 0 0.009121 1.212484 1.749478 12 1 0 -0.052098 -1.086057 1.780247 13 1 0 1.690014 -1.099328 2.231292 14 1 0 1.144892 -2.450613 0.082562 15 6 0 -0.302098 0.687788 -1.123098 16 6 0 -0.316371 -0.706864 -1.111562 17 6 0 -1.410559 1.146959 -0.240090 18 1 0 0.079233 1.329197 -1.916481 19 6 0 -1.437359 -1.130326 -0.226685 20 1 0 0.064763 -1.374991 -1.886297 21 8 0 -2.068752 0.018827 0.291315 22 8 0 -1.849620 2.234738 0.095584 23 8 0 -1.905797 -2.203369 0.116508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2139200 0.8826918 0.6779031 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 424.6996065425 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= 12.522340 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.393982 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.282278 Diff=-0.888D+00 RMSDP= 0.238D-02. It= 4 PL= 0.343D-02 DiagD=F ESCF= -1.418104 Diff=-0.136D+00 RMSDP= 0.290D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.379778 Diff= 0.383D-01 RMSDP= 0.120D-03. It= 6 PL= 0.697D-03 DiagD=F ESCF= -1.380145 Diff=-0.368D-03 RMSDP= 0.116D-03. It= 7 PL= 0.831D-04 DiagD=F ESCF= -1.380363 Diff=-0.217D-03 RMSDP= 0.126D-04. It= 8 PL= 0.273D-04 DiagD=F ESCF= -1.380264 Diff= 0.984D-04 RMSDP= 0.866D-05. It= 9 PL= 0.209D-04 DiagD=F ESCF= -1.380265 Diff=-0.122D-05 RMSDP= 0.134D-04. It= 10 PL= 0.661D-05 DiagD=F ESCF= -1.380267 Diff=-0.198D-05 RMSDP= 0.275D-05. It= 11 PL= 0.602D-05 DiagD=F ESCF= -1.380267 Diff= 0.765D-06 RMSDP= 0.205D-05. 3-point extrapolation. It= 12 PL= 0.432D-05 DiagD=F ESCF= -1.380267 Diff=-0.656D-07 RMSDP= 0.511D-05. It= 13 PL= 0.168D-04 DiagD=F ESCF= -1.380267 Diff=-0.313D-07 RMSDP= 0.241D-05. It= 14 PL= 0.476D-05 DiagD=F ESCF= -1.380267 Diff= 0.616D-07 RMSDP= 0.179D-05. It= 15 PL= 0.364D-05 DiagD=F ESCF= -1.380267 Diff=-0.500D-07 RMSDP= 0.512D-05. It= 16 PL= 0.728D-06 DiagD=F ESCF= -1.380267 Diff=-0.236D-06 RMSDP= 0.620D-07. It= 17 PL= 0.416D-06 DiagD=F ESCF= -1.380267 Diff= 0.173D-06 RMSDP= 0.443D-07. Energy= -0.050724859937 NIter= 18. Dipole moment= 1.984001 -0.026480 -0.741443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805153 -0.001035539 0.001677823 2 6 0.001032251 -0.001176776 -0.001134064 3 6 -0.011435367 -0.000392939 0.002684969 4 6 0.001980504 -0.001256457 -0.001855100 5 6 0.000713430 -0.000507219 -0.000553214 6 6 -0.007493818 0.006283000 -0.001724664 7 1 0.000170753 0.000229958 0.000032641 8 1 -0.000104876 0.000162123 0.000043461 9 1 0.001155244 0.003405257 -0.000113095 10 1 0.000144366 0.000331288 0.000444363 11 1 0.000004447 -0.000204905 -0.000092412 12 1 0.000325672 -0.000388303 0.000505805 13 1 -0.000054961 0.000385783 -0.000057689 14 1 -0.000221299 0.000370041 -0.000089928 15 6 0.008212236 -0.002316555 0.000277945 16 6 0.007775979 -0.002979084 -0.001797438 17 6 -0.000040420 0.000485522 0.000477226 18 1 -0.000893886 -0.001286830 0.001647086 19 6 0.000001832 0.000167720 -0.000258788 20 1 -0.000088254 -0.000214121 -0.000162857 21 8 -0.000214619 -0.000133586 0.000216672 22 8 0.000032604 -0.000015429 -0.000096302 23 8 -0.000196664 0.000087050 -0.000072440 ------------------------------------------------------------------- Cartesian Forces: Max 0.011435367 RMS 0.002469433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009081996 RMS 0.001350210 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4156288E-03 0.1577008E-02 0.2635554 Update second derivatives using D2CorL and points 12 13 Trust test= 6.58D-01 RLast= 1.66D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 4.85106072D-05. Quartic linear search produced a step of -0.25413. Iteration 1 RMS(Cart)= 0.01284259 RMS(Int)= 0.00016845 Iteration 2 RMS(Cart)= 0.00015823 RMS(Int)= 0.00005167 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005167 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000634 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 -0.00059 0.00078 0.00061 0.00140 2.66160 R2 2.61334 0.00168 -0.00089 0.00878 0.00790 2.62124 R3 2.07850 -0.00026 -0.00057 0.00067 0.00009 2.07860 R4 5.60771 0.00048 0.00666 -0.00270 0.00397 5.61169 R5 2.61914 -0.00034 -0.00268 -0.00159 -0.00428 2.61485 R6 2.07838 -0.00006 -0.00038 0.00069 0.00032 2.07870 R7 5.59147 0.00020 0.00166 0.00598 0.00766 5.59913 R8 2.81010 -0.00021 0.00563 -0.00234 0.00332 2.81342 R9 2.08348 -0.00023 -0.00020 0.00040 0.00019 2.08367 R10 4.15740 0.00908 0.00000 0.00000 0.00000 4.15740 R11 4.56445 -0.00057 -0.00790 -0.00239 -0.01028 4.55417 R12 2.88143 -0.00162 0.00068 -0.00363 -0.00296 2.87847 R13 2.12738 0.00010 -0.00124 0.00293 0.00167 2.12905 R14 2.12337 -0.00012 -0.00012 0.00071 0.00059 2.12396 R15 2.81855 -0.00159 0.00034 -0.00841 -0.00809 2.81045 R16 2.12359 -0.00030 -0.00189 0.00253 0.00066 2.12425 R17 2.12806 0.00000 -0.00029 0.00112 0.00082 2.12888 R18 2.08226 0.00002 -0.00002 0.00096 0.00094 2.08320 R19 4.15740 0.00847 0.00000 0.00000 0.00000 4.15740 R20 4.57222 0.00001 0.00438 -0.01823 -0.01384 4.55838 R21 4.60903 -0.00089 0.00558 -0.02430 -0.01873 4.59030 R22 2.63574 0.00389 -0.00115 0.00694 0.00578 2.64152 R23 2.81514 0.00013 0.00009 -0.00090 -0.00082 2.81432 R24 2.05822 0.00261 0.00136 0.00459 0.00594 2.06415 R25 2.81496 -0.00024 0.00186 -0.00307 -0.00122 2.81374 R26 2.06307 0.00029 -0.00097 0.00260 0.00163 2.06470 R27 2.66464 0.00035 -0.00064 0.00094 0.00029 2.66493 R28 2.30571 -0.00008 -0.00011 0.00019 0.00008 2.30579 R29 2.66413 0.00055 -0.00022 0.00025 0.00003 2.66417 R30 2.30565 0.00003 -0.00018 0.00043 0.00025 2.30590 A1 2.06081 0.00027 0.00082 0.00493 0.00578 2.06659 A2 2.09083 0.00000 -0.00256 0.00218 -0.00033 2.09050 A3 2.11681 -0.00026 0.00008 -0.00515 -0.00501 2.11180 A4 2.06794 -0.00094 -0.00130 -0.00552 -0.00679 2.06115 A5 2.08756 0.00066 -0.00246 0.00900 0.00660 2.09415 A6 2.11111 0.00039 0.00152 0.00085 0.00244 2.11355 A7 2.08913 0.00047 -0.00211 0.00343 0.00128 2.09042 A8 2.07770 0.00338 0.01472 0.02097 0.03573 2.11343 A9 1.60339 0.00096 0.00301 0.00457 0.00756 1.61095 A10 1.44273 0.00050 0.00091 0.00070 0.00160 1.44434 A11 2.05604 -0.00358 -0.01157 -0.02137 -0.03304 2.02300 A12 1.75103 -0.00106 0.00005 -0.01258 -0.01252 1.73852 A13 2.20954 -0.00040 0.00158 -0.01078 -0.00918 2.20036 A14 1.68311 -0.00036 -0.00499 0.00162 -0.00364 1.67947 A15 1.38122 0.00058 0.00123 0.01081 0.01193 1.39315 A16 1.97562 0.00116 0.00079 0.00988 0.01073 1.98635 A17 1.87086 -0.00054 0.00074 -0.00206 -0.00129 1.86958 A18 1.92955 -0.00036 -0.00182 -0.00126 -0.00310 1.92645 A19 1.90072 -0.00013 0.00479 -0.00962 -0.00484 1.89588 A20 1.92202 -0.00029 -0.00252 0.00256 0.00002 1.92204 A21 1.86055 0.00011 -0.00197 -0.00045 -0.00244 1.85812 A22 1.99141 -0.00083 -0.00273 -0.00572 -0.00849 1.98292 A23 1.92349 -0.00009 -0.00518 0.00797 0.00281 1.92630 A24 1.90055 0.00003 0.00136 -0.00331 -0.00196 1.89859 A25 1.92504 0.00080 0.00529 -0.00073 0.00462 1.92966 A26 1.86302 -0.00007 0.00172 0.00316 0.00487 1.86789 A27 1.85415 0.00022 -0.00013 -0.00137 -0.00149 1.85266 A28 2.08908 0.00058 0.00206 -0.00030 0.00176 2.09084 A29 2.11303 0.00000 -0.00039 -0.00589 -0.00628 2.10676 A30 1.59656 0.00027 0.00117 0.00556 0.00669 1.60326 A31 1.42109 0.00022 0.00159 0.00763 0.00924 1.43033 A32 2.02481 -0.00060 -0.00119 0.00399 0.00281 2.02762 A33 1.74855 -0.00007 0.00016 -0.00815 -0.00799 1.74056 A34 2.21082 -0.00005 -0.00075 -0.00633 -0.00712 2.20370 A35 1.68401 -0.00013 -0.00269 0.00817 0.00552 1.68953 A36 1.40725 -0.00015 -0.00254 0.00156 -0.00093 1.40632 A37 1.85530 0.00013 0.00152 -0.00110 0.00040 1.85571 A38 1.87889 -0.00083 0.00107 -0.00561 -0.00446 1.87443 A39 1.72273 0.00052 0.00000 0.00233 0.00232 1.72505 A40 1.87097 -0.00039 0.00004 -0.00052 -0.00048 1.87049 A41 2.21237 0.00067 -0.00004 0.00304 0.00295 2.21532 A42 2.10687 0.00034 0.00180 0.00021 0.00200 2.10887 A43 1.87422 -0.00053 -0.00123 0.00459 0.00329 1.87751 A44 1.71007 0.00039 0.00404 0.00421 0.00823 1.71830 A45 1.87221 -0.00021 0.00008 -0.00086 -0.00078 1.87143 A46 2.21742 0.00009 -0.00286 -0.00001 -0.00283 2.21459 A47 2.10632 0.00025 0.00043 0.00222 0.00269 2.10901 A48 1.90086 -0.00018 0.00026 -0.00033 -0.00008 1.90078 A49 2.35409 0.00015 -0.00059 0.00153 0.00094 2.35503 A50 2.02820 0.00003 0.00033 -0.00119 -0.00086 2.02734 A51 1.62705 -0.00017 -0.00292 0.00105 -0.00191 1.62514 A52 1.50799 -0.00024 0.00022 0.01442 0.01465 1.52264 A53 1.57337 -0.00048 0.00239 -0.01113 -0.00873 1.56463 A54 1.90030 -0.00018 -0.00068 0.00103 0.00034 1.90064 A55 2.35467 -0.00003 0.00029 -0.00063 -0.00033 2.35435 A56 2.02815 0.00022 0.00038 -0.00041 -0.00002 2.02813 A57 1.88033 0.00096 0.00029 0.00069 0.00099 1.88132 D1 -0.00370 0.00006 -0.00679 0.01093 0.00414 0.00044 D2 -2.95259 -0.00065 0.00443 -0.01399 -0.00948 -2.96207 D3 2.95664 0.00014 -0.01593 0.02230 0.00634 2.96298 D4 -0.58007 0.00027 0.00220 -0.00586 -0.00367 -0.58374 D5 2.92962 0.00044 0.00093 0.00021 0.00106 2.93069 D6 2.74560 0.00016 0.01183 -0.01823 -0.00642 2.73918 D7 0.59890 -0.00116 0.00700 -0.01909 -0.01203 0.58687 D8 -2.91660 -0.00109 0.00773 -0.01461 -0.00684 -2.92344 D9 -2.73810 -0.00041 -0.00494 0.00709 0.00221 -2.73589 D10 -0.57692 0.00070 -0.00513 0.01428 0.00918 -0.56774 D11 1.51923 0.00087 0.00187 0.00689 0.00879 1.52802 D12 2.93401 -0.00082 -0.01124 0.00098 -0.00991 2.92410 D13 1.01901 0.00057 0.00188 0.00832 0.01018 1.02920 D14 2.96090 0.00011 0.00223 0.00707 0.00930 2.97021 D15 -1.08674 0.00001 0.00333 0.00557 0.00900 -1.07774 D16 0.01572 -0.00046 0.00203 -0.00975 -0.00769 0.00803 D17 -2.16106 -0.00083 0.00113 -0.01082 -0.00965 -2.17071 D18 -2.06332 -0.00043 -0.00276 -0.00684 -0.00951 -2.07283 D19 0.55069 -0.00031 -0.00095 0.00337 0.00237 0.55306 D20 -2.94098 -0.00037 0.00038 -0.00439 -0.00401 -2.94500 D21 2.72664 -0.00042 -0.00573 0.00907 0.00335 2.72999 D22 1.48355 -0.00027 0.00290 -0.02116 -0.01832 1.46523 D23 -0.73079 0.00028 0.00642 -0.01909 -0.01280 -0.74360 D24 -1.06080 0.00003 0.00304 0.01114 0.01421 -1.04659 D25 -2.99773 0.00025 0.00172 0.00920 0.01091 -2.98682 D26 1.04299 0.00068 0.00544 0.01097 0.01639 1.05938 D27 0.04173 -0.00009 -0.00429 0.01960 0.01524 0.05697 D28 -1.85605 0.00009 -0.00376 0.01807 0.01424 -1.84181 D29 0.02013 0.00036 -0.00252 -0.00516 -0.00767 0.01246 D30 1.84327 0.00050 0.00155 0.00106 0.00259 1.84586 D31 -1.81862 0.00027 -0.00298 -0.00528 -0.00827 -1.82689 D32 -1.94417 0.00040 -0.00196 0.00400 0.00200 -1.94216 D33 1.20602 0.00030 -0.00169 0.00384 0.00213 1.20815 D34 0.00406 -0.00041 -0.00079 -0.00131 -0.00207 0.00199 D35 0.40328 -0.00045 -0.00001 -0.00957 -0.00960 0.39368 D36 1.92688 -0.00076 -0.00079 0.00608 0.00526 1.93214 D37 -1.53529 0.00003 -0.00028 -0.01592 -0.01615 -1.55144 D38 -0.01136 0.00022 0.00011 0.00113 0.00123 -0.01012 D39 3.12345 0.00030 -0.00011 0.00128 0.00114 3.12459 D40 1.62299 -0.00022 -0.00243 0.00542 0.00295 1.62594 D41 0.01415 0.00004 0.00055 -0.00054 0.00001 0.01415 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.053058 0.001800 NO RMS Displacement 0.012843 0.001200 NO Predicted change in Energy=-2.542709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145655 -0.448358 0.022406 2 6 0 0.147683 -0.425114 1.430673 3 6 0 0.929695 0.523557 2.065620 4 6 0 1.120446 1.861947 1.442052 5 6 0 1.124386 1.835832 -0.080938 6 6 0 0.925813 0.477876 -0.653977 7 1 0 -0.325962 -1.287791 -0.509394 8 1 0 -0.321002 -1.244981 1.994724 9 1 0 1.131915 0.463028 3.147858 10 1 0 0.269218 2.513611 1.788566 11 1 0 2.063404 2.340412 1.823059 12 1 0 2.069405 2.297464 -0.477728 13 1 0 0.279508 2.479221 -0.456913 14 1 0 1.111418 0.374663 -1.735711 15 6 0 2.793103 -0.451443 1.419797 16 6 0 2.783968 -0.486346 0.022430 17 6 0 3.758253 0.607197 1.826865 18 1 0 2.540012 -1.269128 2.098370 19 6 0 3.749681 0.543503 -0.450671 20 1 0 2.515890 -1.335532 -0.610637 21 8 0 4.310470 1.191989 0.668510 22 8 0 4.156506 1.046387 2.893321 23 8 0 4.145135 0.915907 -1.543322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408460 0.000000 3 C 2.394590 1.383719 0.000000 4 C 2.881514 2.485367 1.488795 0.000000 5 C 2.487190 2.889774 2.523426 1.523218 0.000000 6 C 1.387102 2.401384 2.719984 2.519300 1.487228 7 H 1.099946 2.175410 3.389448 3.977573 3.470461 8 H 2.177709 1.100000 2.167256 3.469326 3.986091 9 H 3.401732 2.169386 1.102631 2.206101 3.508528 10 H 3.450775 2.962932 2.115018 1.126644 2.164657 11 H 3.833712 3.387048 2.155248 1.123950 2.182100 12 H 3.389762 3.840240 3.303681 2.185350 1.124104 13 H 2.969576 3.466341 3.257382 2.166627 1.126555 14 H 2.168188 3.405058 3.808584 3.508600 2.207591 15 C 2.993608 2.645574 2.200001 2.854829 3.204441 16 C 2.638587 2.989465 2.938173 3.208911 2.856118 17 C 4.173863 3.776089 2.839848 2.946269 3.476566 18 H 3.273566 2.623245 2.409961 3.499936 4.048969 19 C 3.767837 4.177567 3.779476 3.497652 2.949405 20 H 2.608800 3.256412 3.624167 4.047798 3.503486 21 O 4.522596 4.530421 3.718650 3.350144 3.335766 22 O 5.153963 4.513903 3.372054 3.462510 4.320091 23 O 4.506502 5.159711 4.849480 4.353871 3.479907 6 7 8 9 10 6 C 0.000000 7 H 2.169199 0.000000 8 H 3.396823 2.504489 0.000000 9 H 3.807446 4.308859 2.521504 0.000000 10 H 3.246745 4.481687 3.810233 2.607069 0.000000 11 H 3.301343 4.930848 4.309281 2.479381 1.802856 12 H 2.156332 4.311942 4.937204 4.170002 2.902324 13 H 2.112327 3.815721 4.498980 4.217346 2.245766 14 H 1.102384 2.516678 4.311754 4.884411 4.207723 15 C 2.941249 3.761625 3.264644 2.565540 3.911206 16 C 2.199999 3.255276 3.755837 3.660449 4.294525 17 C 3.767495 5.072465 4.483197 2.943374 3.976084 18 H 3.637730 3.874866 2.862992 2.466683 4.422849 19 C 2.831938 4.468552 5.074357 4.450683 4.583572 20 H 2.412193 2.844056 3.852800 4.390500 5.061582 21 O 3.703355 5.388253 5.398908 4.096555 4.396922 22 O 4.831553 6.092567 5.109396 3.090832 4.299329 23 O 3.368507 5.090776 6.093734 5.593904 5.355079 11 12 13 14 15 11 H 0.000000 12 H 2.301196 0.000000 13 H 2.898245 1.799223 0.000000 14 H 4.175559 2.489463 2.599339 0.000000 15 C 2.913681 3.417722 4.292900 3.669843 0.000000 16 C 3.428125 2.917252 3.911097 2.574844 1.397832 17 C 2.424162 3.319693 4.563089 4.444295 1.489274 18 H 3.651264 4.424740 5.068478 4.409434 1.092303 19 C 3.352948 2.429081 3.973556 2.939433 2.324566 20 H 4.431726 3.662742 4.424633 2.482559 2.231843 21 O 2.775098 2.749237 4.378607 4.084389 2.359598 22 O 2.683475 4.157542 5.320545 5.581372 2.504723 23 O 4.206584 2.711613 4.308980 3.087620 3.532380 16 17 18 19 20 16 C 0.000000 17 C 2.324016 0.000000 18 H 2.231992 2.253535 0.000000 19 C 1.488965 2.278443 3.353586 0.000000 20 H 1.092592 3.355455 2.709928 2.253576 0.000000 21 O 2.358906 1.410218 3.352032 1.409817 3.353372 22 O 3.532017 1.220173 2.933702 3.405977 4.543444 23 O 2.504131 3.406339 4.540123 1.220228 2.931437 21 22 23 21 O 0.000000 22 O 2.234881 0.000000 23 O 2.235119 4.438576 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 2.289564 -0.725689 -0.657277 2 6 0 2.304061 0.682597 -0.674087 3 6 0 1.391483 1.353204 0.121001 4 6 0 0.983276 0.771828 1.429390 5 6 0 0.961697 -0.751151 1.445634 6 6 0 1.363578 -1.366452 0.152675 7 1 0 2.879919 -1.286916 -1.396457 8 1 0 2.904127 1.217292 -1.425101 9 1 0 1.216845 2.435061 -0.000988 10 1 0 1.726037 1.129388 2.197364 11 1 0 -0.017750 1.176122 1.742049 12 1 0 -0.049849 -1.124754 1.763132 13 1 0 1.689148 -1.115909 2.224668 14 1 0 1.181090 -2.448934 0.051770 15 6 0 -0.304031 0.696649 -1.117616 16 6 0 -0.309517 -0.701159 -1.111498 17 6 0 -1.418033 1.144560 -0.236530 18 1 0 0.084454 1.347971 -1.903736 19 6 0 -1.432140 -1.133838 -0.234273 20 1 0 0.079951 -1.361917 -1.889618 21 8 0 -2.072040 0.009635 0.285901 22 8 0 -1.865215 2.227495 0.104207 23 8 0 -1.896945 -2.210967 0.101441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163045 0.8813558 0.6762182 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 424.6467294743 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= 12.510726 Diff= 0.817D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.401609 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.288668 Diff=-0.887D+00 RMSDP= 0.238D-02. It= 4 PL= 0.325D-02 DiagD=F ESCF= -1.424101 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.385920 Diff= 0.382D-01 RMSDP= 0.126D-03. It= 6 PL= 0.678D-03 DiagD=F ESCF= -1.386306 Diff=-0.386D-03 RMSDP= 0.129D-03. It= 7 PL= 0.734D-04 DiagD=F ESCF= -1.386557 Diff=-0.251D-03 RMSDP= 0.210D-04. It= 8 PL= 0.344D-04 DiagD=F ESCF= -1.386452 Diff= 0.105D-03 RMSDP= 0.154D-04. It= 9 PL= 0.262D-04 DiagD=F ESCF= -1.386455 Diff=-0.371D-05 RMSDP= 0.299D-04. It= 10 PL= 0.875D-05 DiagD=F ESCF= -1.386464 Diff=-0.902D-05 RMSDP= 0.383D-05. It= 11 PL= 0.808D-05 DiagD=F ESCF= -1.386460 Diff= 0.475D-05 RMSDP= 0.285D-05. 3-point extrapolation. It= 12 PL= 0.556D-05 DiagD=F ESCF= -1.386460 Diff=-0.127D-06 RMSDP= 0.695D-05. It= 13 PL= 0.211D-04 DiagD=F ESCF= -1.386460 Diff=-0.641D-07 RMSDP= 0.336D-05. It= 14 PL= 0.606D-05 DiagD=F ESCF= -1.386460 Diff= 0.125D-06 RMSDP= 0.251D-05. It= 15 PL= 0.458D-05 DiagD=F ESCF= -1.386460 Diff=-0.978D-07 RMSDP= 0.718D-05. It= 16 PL= 0.489D-06 DiagD=F ESCF= -1.386460 Diff=-0.463D-06 RMSDP= 0.845D-07. It= 17 PL= 0.438D-06 DiagD=F ESCF= -1.386460 Diff= 0.339D-06 RMSDP= 0.622D-07. Energy= -0.050952464373 NIter= 18. Dipole moment= 1.990813 -0.012598 -0.737678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301773 0.000709883 0.000051185 2 6 0.000412402 -0.000904141 -0.002132652 3 6 -0.007587336 0.004744724 0.002929495 4 6 0.001050208 0.000676398 -0.000726726 5 6 0.000591426 0.000775214 0.000594690 6 6 -0.010163584 0.000706711 -0.000924978 7 1 0.000282237 0.000168855 0.000164388 8 1 0.000274130 0.000088352 -0.000473547 9 1 -0.000683405 0.000218493 -0.000236322 10 1 0.000357404 0.000010377 0.000649041 11 1 -0.000100106 -0.000104623 -0.000196236 12 1 0.000137211 -0.000502425 0.000563356 13 1 0.000034632 0.000193556 -0.000328601 14 1 -0.000069999 0.000351531 0.000233132 15 6 0.006911838 -0.003631790 -0.001718763 16 6 0.006947495 -0.004154426 0.001433575 17 6 0.000157430 0.000137639 0.000122376 18 1 0.000087614 0.000188893 -0.000077201 19 6 0.000186765 0.000185964 -0.000332079 20 1 0.000318047 0.000248824 0.000151712 21 8 -0.000164189 -0.000073060 0.000141826 22 8 -0.000063420 -0.000097527 -0.000042722 23 8 -0.000218574 0.000062577 0.000155052 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163584 RMS 0.002216872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008678846 RMS 0.001164717 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5390874E-04 0.4916807E-03 0.1096418 Update second derivatives using D2CorL and points 13 14 Trust test= 8.95D-01 RLast= 9.09D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.61458126D-05. Quartic linear search produced a step of -0.09347. Iteration 1 RMS(Cart)= 0.00630872 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66160 -0.00174 -0.00013 -0.00082 -0.00095 2.66066 R2 2.62124 -0.00268 -0.00074 -0.00434 -0.00506 2.61618 R3 2.07860 -0.00033 -0.00001 -0.00046 -0.00047 2.07813 R4 5.61169 0.00017 -0.00037 0.02130 0.02091 5.63259 R5 2.61485 0.00050 0.00040 -0.00060 -0.00017 2.61468 R6 2.07870 -0.00043 -0.00003 -0.00035 -0.00038 2.07832 R7 5.59913 0.00053 -0.00072 0.02266 0.02191 5.62104 R8 2.81342 -0.00035 -0.00031 0.00068 0.00039 2.81381 R9 2.08367 -0.00037 -0.00002 0.00002 0.00000 2.08367 R10 4.15740 0.00868 0.00000 0.00000 0.00000 4.15740 R11 4.55417 0.00003 0.00096 -0.01171 -0.01075 4.54342 R12 2.87847 -0.00071 0.00028 -0.00168 -0.00139 2.87708 R13 2.12905 -0.00037 -0.00016 -0.00069 -0.00083 2.12821 R14 2.12396 -0.00020 -0.00005 0.00023 0.00017 2.12413 R15 2.81045 0.00102 0.00076 0.00352 0.00431 2.81476 R16 2.12425 -0.00031 -0.00006 -0.00032 -0.00037 2.12388 R17 2.12888 0.00009 -0.00008 -0.00017 -0.00024 2.12864 R18 2.08320 -0.00027 -0.00009 0.00009 0.00000 2.08320 R19 4.15740 0.00865 0.00000 0.00000 0.00000 4.15740 R20 4.55838 0.00020 0.00129 0.00463 0.00592 4.56431 R21 4.59030 -0.00037 0.00175 -0.02687 -0.02511 4.56518 R22 2.64152 0.00053 -0.00054 0.00104 0.00049 2.64201 R23 2.81432 -0.00007 0.00008 -0.00016 -0.00009 2.81423 R24 2.06415 -0.00026 -0.00055 0.00074 0.00019 2.06434 R25 2.81374 0.00005 0.00011 0.00053 0.00063 2.81437 R26 2.06470 -0.00036 -0.00015 -0.00075 -0.00090 2.06380 R27 2.66493 -0.00006 -0.00003 -0.00029 -0.00032 2.66461 R28 2.30579 -0.00009 -0.00001 -0.00010 -0.00010 2.30569 R29 2.66417 0.00016 0.00000 -0.00003 -0.00004 2.66413 R30 2.30590 -0.00019 -0.00002 -0.00011 -0.00013 2.30576 A1 2.06659 -0.00015 -0.00054 -0.00248 -0.00303 2.06355 A2 2.09050 0.00011 0.00003 0.00099 0.00103 2.09153 A3 2.11180 0.00005 0.00047 0.00104 0.00152 2.11331 A4 2.06115 0.00036 0.00063 0.00246 0.00309 2.06424 A5 2.09415 -0.00046 -0.00062 -0.00239 -0.00300 2.09115 A6 2.11355 0.00009 -0.00023 -0.00006 -0.00028 2.11327 A7 2.09042 0.00032 -0.00012 0.00534 0.00522 2.09563 A8 2.11343 -0.00017 -0.00334 0.00358 0.00024 2.11368 A9 1.61095 -0.00038 -0.00071 -0.00554 -0.00623 1.60472 A10 1.44434 -0.00016 -0.00015 -0.00664 -0.00678 1.43756 A11 2.02300 -0.00015 0.00309 -0.00761 -0.00451 2.01848 A12 1.73852 0.00027 0.00117 -0.00423 -0.00306 1.73545 A13 2.20036 0.00014 0.00086 -0.00299 -0.00214 2.19823 A14 1.67947 0.00014 0.00034 0.00658 0.00695 1.68642 A15 1.39315 -0.00005 -0.00111 0.00760 0.00649 1.39963 A16 1.98635 -0.00072 -0.00100 -0.00294 -0.00396 1.98239 A17 1.86958 -0.00037 0.00012 0.00113 0.00127 1.87084 A18 1.92645 0.00021 0.00029 -0.00162 -0.00134 1.92511 A19 1.89588 0.00069 0.00045 0.00762 0.00807 1.90395 A20 1.92204 -0.00003 0.00000 -0.00165 -0.00165 1.92039 A21 1.85812 0.00030 0.00023 -0.00222 -0.00200 1.85612 A22 1.98292 0.00000 0.00079 0.00170 0.00248 1.98540 A23 1.92630 -0.00029 -0.00026 -0.00571 -0.00594 1.92036 A24 1.89859 0.00045 0.00018 0.00633 0.00650 1.90510 A25 1.92966 0.00017 -0.00043 -0.00178 -0.00225 1.92741 A26 1.86789 -0.00011 -0.00046 0.00017 -0.00027 1.86763 A27 1.85266 -0.00021 0.00014 -0.00043 -0.00032 1.85234 A28 2.09084 0.00069 -0.00016 0.00523 0.00506 2.09590 A29 2.10676 -0.00003 0.00059 0.00463 0.00522 2.11198 A30 1.60326 0.00028 -0.00063 0.00060 -0.00002 1.60324 A31 1.43033 0.00023 -0.00086 0.00087 0.00000 1.43033 A32 2.02762 -0.00061 -0.00026 -0.00787 -0.00816 2.01946 A33 1.74056 -0.00020 0.00075 -0.00549 -0.00474 1.73582 A34 2.20370 -0.00036 0.00067 -0.00651 -0.00585 2.19785 A35 1.68953 -0.00019 -0.00052 -0.00021 -0.00075 1.68878 A36 1.40632 -0.00007 0.00009 0.00183 0.00190 1.40822 A37 1.85571 0.00045 -0.00004 0.01431 0.01431 1.87002 A38 1.87443 -0.00029 0.00042 0.00404 0.00444 1.87887 A39 1.72505 -0.00006 -0.00022 0.00029 0.00006 1.72511 A40 1.87049 0.00018 0.00004 0.00048 0.00053 1.87102 A41 2.21532 0.00008 -0.00028 0.00087 0.00060 2.21592 A42 2.10887 -0.00014 -0.00019 -0.00020 -0.00038 2.10849 A43 1.87751 -0.00042 -0.00031 -0.00508 -0.00537 1.87214 A44 1.71830 0.00043 -0.00077 0.00638 0.00560 1.72390 A45 1.87143 -0.00023 0.00007 -0.00080 -0.00073 1.87070 A46 2.21459 0.00016 0.00026 0.00024 0.00050 2.21509 A47 2.10901 0.00000 -0.00025 -0.00109 -0.00134 2.10767 A48 1.90078 -0.00013 0.00001 -0.00021 -0.00021 1.90058 A49 2.35503 -0.00003 -0.00009 -0.00002 -0.00010 2.35493 A50 2.02734 0.00016 0.00008 0.00022 0.00030 2.02765 A51 1.62514 -0.00011 0.00018 -0.00465 -0.00449 1.62065 A52 1.52264 -0.00013 -0.00137 -0.00205 -0.00341 1.51923 A53 1.56463 -0.00046 0.00082 0.00510 0.00591 1.57054 A54 1.90064 0.00001 -0.00003 0.00020 0.00017 1.90082 A55 2.35435 -0.00004 0.00003 -0.00054 -0.00051 2.35383 A56 2.02813 0.00004 0.00000 0.00035 0.00035 2.02848 A57 1.88132 0.00018 -0.00009 0.00034 0.00024 1.88157 D1 0.00044 -0.00005 -0.00039 0.00257 0.00216 0.00260 D2 -2.96207 0.00001 0.00089 0.00250 0.00336 -2.95871 D3 2.96298 0.00003 -0.00059 -0.00011 -0.00070 2.96228 D4 -0.58374 0.00042 0.00034 0.00736 0.00772 -0.57602 D5 2.93069 0.00040 -0.00010 0.00287 0.00276 2.93344 D6 2.73918 0.00033 0.00060 0.01008 0.01068 2.74986 D7 0.58687 -0.00024 0.00112 -0.00933 -0.00824 0.57863 D8 -2.92344 -0.00028 0.00064 -0.00679 -0.00616 -2.92960 D9 -2.73589 -0.00036 -0.00021 -0.00950 -0.00973 -2.74562 D10 -0.56774 0.00076 -0.00086 0.00807 0.00723 -0.56051 D11 1.52802 0.00093 -0.00082 0.01659 0.01578 1.54380 D12 2.92410 0.00081 0.00093 0.00353 0.00442 2.92852 D13 1.02920 -0.00032 -0.00095 0.00211 0.00117 1.03037 D14 2.97021 -0.00024 -0.00087 0.00391 0.00306 2.97326 D15 -1.07774 -0.00060 -0.00084 -0.00151 -0.00237 -1.08012 D16 0.00803 -0.00004 0.00072 0.00158 0.00227 0.01030 D17 -2.17071 -0.00003 0.00090 0.00718 0.00807 -2.16264 D18 -2.07283 0.00040 0.00089 -0.00328 -0.00241 -2.07525 D19 0.55306 -0.00013 -0.00022 -0.00809 -0.00833 0.54473 D20 -2.94500 -0.00001 0.00038 -0.00134 -0.00101 -2.94601 D21 2.72999 -0.00039 -0.00031 -0.01581 -0.01612 2.71388 D22 1.46523 0.00022 0.00171 0.00171 0.00348 1.46871 D23 -0.74360 0.00032 0.00120 0.00506 0.00630 -0.73730 D24 -1.04659 -0.00030 -0.00133 -0.00001 -0.00135 -1.04794 D25 -2.98682 -0.00009 -0.00102 -0.00024 -0.00124 -2.98807 D26 1.05938 0.00044 -0.00153 0.00471 0.00317 1.06256 D27 0.05697 0.00011 -0.00142 -0.00253 -0.00394 0.05303 D28 -1.84181 0.00010 -0.00133 -0.00280 -0.00414 -1.84595 D29 0.01246 -0.00037 0.00072 -0.00304 -0.00233 0.01013 D30 1.84586 -0.00016 -0.00024 0.00174 0.00149 1.84735 D31 -1.82689 -0.00026 0.00077 -0.00521 -0.00443 -1.83132 D32 -1.94216 0.00030 -0.00019 -0.00433 -0.00449 -1.94666 D33 1.20815 0.00015 -0.00020 -0.00302 -0.00321 1.20494 D34 0.00199 0.00001 0.00019 0.00031 0.00050 0.00249 D35 0.39368 -0.00011 0.00090 0.00092 0.00181 0.39549 D36 1.93214 -0.00029 -0.00049 -0.00283 -0.00332 1.92882 D37 -1.55144 0.00025 0.00151 0.00416 0.00565 -1.54579 D38 -0.01012 0.00003 -0.00012 -0.00006 -0.00018 -0.01030 D39 3.12459 0.00015 -0.00011 -0.00109 -0.00119 3.12340 D40 1.62594 -0.00022 -0.00028 -0.00582 -0.00611 1.61983 D41 0.01415 -0.00006 0.00000 -0.00020 -0.00019 0.01396 Item Value Threshold Converged? Maximum Force 0.002684 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.021835 0.001800 NO RMS Displacement 0.006315 0.001200 NO Predicted change in Energy=-6.959258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145345 -0.453528 0.022768 2 6 0 0.150124 -0.427966 1.430486 3 6 0 0.925610 0.525526 2.066019 4 6 0 1.120166 1.864419 1.444209 5 6 0 1.124454 1.834252 -0.077971 6 6 0 0.919561 0.475048 -0.651743 7 1 0 -0.320649 -1.296707 -0.507548 8 1 0 -0.311492 -1.251987 1.993920 9 1 0 1.123746 0.468977 3.149227 10 1 0 0.276126 2.521182 1.797184 11 1 0 2.067648 2.336183 1.822605 12 1 0 2.076339 2.285909 -0.469245 13 1 0 0.288516 2.483798 -0.462863 14 1 0 1.106576 0.379683 -1.733954 15 6 0 2.788361 -0.448016 1.416115 16 6 0 2.782239 -0.484733 0.018519 17 6 0 3.753974 0.609565 1.824667 18 1 0 2.531314 -1.263708 2.095760 19 6 0 3.750299 0.544175 -0.452885 20 1 0 2.518445 -1.334916 -0.614187 21 8 0 4.309271 1.192703 0.667155 22 8 0 4.151184 1.048014 2.891754 23 8 0 4.147441 0.916030 -1.545034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407958 0.000000 3 C 2.396296 1.383628 0.000000 4 C 2.888537 2.489216 1.489004 0.000000 5 C 2.490530 2.888320 2.519721 1.522485 0.000000 6 C 1.384424 2.396486 2.718238 2.522620 1.489508 7 H 1.099699 2.175389 3.390714 3.984724 3.475021 8 H 2.175242 1.099800 2.166835 3.473300 3.984915 9 H 3.403385 2.169451 1.102631 2.203261 3.504110 10 H 3.466201 2.974528 2.115832 1.126203 2.169732 11 H 3.836293 3.386911 2.154524 1.124040 2.180307 12 H 3.387526 3.832023 3.294038 2.180190 1.123910 13 H 2.980641 3.475959 3.261282 2.170759 1.126430 14 H 2.168935 3.403054 3.807074 3.507898 2.204172 15 C 2.987805 2.638352 2.200000 2.851494 3.195250 16 C 2.637082 2.987457 2.942779 3.211479 2.852237 17 C 4.171236 3.770886 2.839887 2.942168 3.469044 18 H 3.262903 2.609812 2.404273 3.492998 4.037539 19 C 3.770590 4.177727 3.784719 3.501373 2.949563 20 H 2.610395 3.257636 3.630685 4.053137 3.503479 21 O 4.523670 4.528547 3.721707 3.350434 3.333145 22 O 5.150967 4.508026 3.370335 3.456729 4.312601 23 O 4.511149 5.161258 4.855140 4.358831 3.483368 6 7 8 9 10 6 C 0.000000 7 H 2.167494 0.000000 8 H 3.390823 2.501885 0.000000 9 H 3.806456 4.309979 2.521182 0.000000 10 H 3.255444 4.499356 3.823717 2.599621 0.000000 11 H 3.302170 4.932693 4.308668 2.477364 1.801228 12 H 2.156539 4.310703 4.928046 4.159570 2.903932 13 H 2.113994 3.829530 4.511307 4.219515 2.260390 14 H 1.102383 2.520184 4.309329 4.884028 4.212434 15 C 2.936069 3.753225 3.254123 2.572061 3.908027 16 C 2.200000 3.250224 3.749941 3.668991 4.298811 17 C 3.766245 5.067115 4.474599 2.948275 3.968685 18 H 3.629021 3.861605 2.844654 2.468449 4.415928 19 C 2.838556 4.468160 5.070622 4.458660 4.587074 20 H 2.415328 2.841353 3.849369 4.400284 5.070719 21 O 3.707379 5.386395 5.393354 4.102686 4.394096 22 O 4.829912 6.086893 5.100156 3.093050 4.287702 23 O 3.378112 5.092780 6.091517 5.601667 5.360412 11 12 13 14 15 11 H 0.000000 12 H 2.292419 0.000000 13 H 2.900080 1.798753 0.000000 14 H 4.171411 2.484679 2.590791 0.000000 15 C 2.904552 3.396455 4.286644 3.665573 0.000000 16 C 3.423877 2.900460 3.906733 2.574145 1.398092 17 C 2.413485 3.299488 4.555760 4.441323 1.489228 18 H 3.639892 4.402958 5.061669 4.404239 1.092403 19 C 3.349696 2.415792 3.968146 2.942358 2.324420 20 H 4.429237 3.650594 4.424710 2.487389 2.231943 21 O 2.769022 2.733586 4.371537 4.084555 2.359251 22 O 2.672748 4.139285 5.313675 5.577946 2.504577 23 O 4.205159 2.706170 4.303521 3.093577 3.532155 16 17 18 19 20 16 C 0.000000 17 C 2.324635 0.000000 18 H 2.232643 2.253339 0.000000 19 C 1.489300 2.278494 3.354095 0.000000 20 H 1.092114 3.354928 2.710912 2.252657 0.000000 21 O 2.359311 1.410049 3.352014 1.409798 3.352276 22 O 3.532535 1.220118 2.932856 3.406050 4.542666 23 O 2.504119 3.406409 4.540760 1.220158 2.930334 21 22 23 21 O 0.000000 22 O 2.234897 0.000000 23 O 2.235289 4.438752 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 2.287506 -0.736784 -0.656319 2 6 0 2.304850 0.670929 -0.676071 3 6 0 1.399427 1.348749 0.120920 4 6 0 0.982750 0.775417 1.430426 5 6 0 0.955064 -0.746717 1.447782 6 6 0 1.362985 -1.368999 0.157434 7 1 0 2.871832 -1.301590 -1.397193 8 1 0 2.902108 1.199854 -1.433092 9 1 0 1.232958 2.431954 -0.000532 10 1 0 1.717908 1.139224 2.202125 11 1 0 -0.020550 1.182202 1.732722 12 1 0 -0.063668 -1.109715 1.753708 13 1 0 1.669677 -1.120423 2.234239 14 1 0 1.173477 -2.451239 0.067465 15 6 0 -0.296373 0.691017 -1.116678 16 6 0 -0.310428 -0.706977 -1.108036 17 6 0 -1.410247 1.148075 -0.240217 18 1 0 0.099790 1.339082 -1.901796 19 6 0 -1.438488 -1.130232 -0.232620 20 1 0 0.073524 -1.371650 -1.884891 21 8 0 -2.072664 0.018533 0.282830 22 8 0 -1.852299 2.234632 0.095449 23 8 0 -1.909953 -2.203735 0.105161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164809 0.8815773 0.6763932 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 424.7275104064 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= 12.495822 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.404784 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.290831 Diff=-0.886D+00 RMSDP= 0.238D-02. It= 4 PL= 0.324D-02 DiagD=F ESCF= -1.426227 Diff=-0.135D+00 RMSDP= 0.298D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.388056 Diff= 0.382D-01 RMSDP= 0.131D-03. It= 6 PL= 0.683D-03 DiagD=F ESCF= -1.388460 Diff=-0.405D-03 RMSDP= 0.139D-03. It= 7 PL= 0.763D-04 DiagD=F ESCF= -1.388741 Diff=-0.281D-03 RMSDP= 0.253D-04. It= 8 PL= 0.442D-04 DiagD=F ESCF= -1.388627 Diff= 0.114D-03 RMSDP= 0.186D-04. It= 9 PL= 0.332D-04 DiagD=F ESCF= -1.388633 Diff=-0.543D-05 RMSDP= 0.386D-04. It= 10 PL= 0.928D-05 DiagD=F ESCF= -1.388647 Diff=-0.147D-04 RMSDP= 0.408D-05. It= 11 PL= 0.905D-05 DiagD=F ESCF= -1.388639 Diff= 0.831D-05 RMSDP= 0.302D-05. 3-point extrapolation. It= 12 PL= 0.611D-05 DiagD=F ESCF= -1.388639 Diff=-0.142D-06 RMSDP= 0.705D-05. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.388639 Diff=-0.798D-07 RMSDP= 0.360D-05. It= 14 PL= 0.673D-05 DiagD=F ESCF= -1.388639 Diff= 0.154D-06 RMSDP= 0.268D-05. It= 15 PL= 0.507D-05 DiagD=F ESCF= -1.388639 Diff=-0.112D-06 RMSDP= 0.752D-05. It= 16 PL= 0.555D-06 DiagD=F ESCF= -1.388640 Diff=-0.510D-06 RMSDP= 0.120D-06. It= 17 PL= 0.455D-06 DiagD=F ESCF= -1.388639 Diff= 0.369D-06 RMSDP= 0.869D-07. Energy= -0.051032556654 NIter= 18. Dipole moment= 1.985081 -0.021428 -0.734903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722635 0.000089043 0.000294068 2 6 0.000095886 -0.000597634 -0.000578687 3 6 -0.008101902 0.004773699 0.003000372 4 6 0.000739428 -0.000354715 -0.000841185 5 6 0.000261516 -0.000030044 -0.000035351 6 6 -0.008272094 0.004161082 -0.002272500 7 1 0.000040336 0.000101615 0.000093308 8 1 0.000105290 0.000059103 -0.000127810 9 1 -0.000594254 -0.000163157 -0.000175072 10 1 0.000056067 0.000013258 0.000100521 11 1 -0.000122758 0.000084665 -0.000069365 12 1 0.000149799 -0.000245244 0.000045607 13 1 -0.000058337 0.000072121 0.000172726 14 1 -0.000343783 -0.000103526 0.000107865 15 6 0.007444821 -0.004149701 -0.001955559 16 6 0.007642268 -0.003958452 0.002524061 17 6 0.000182550 -0.000104739 -0.000008355 18 1 0.000322500 0.000079817 -0.000161861 19 6 -0.000104874 0.000084158 -0.000288219 20 1 -0.000011209 0.000107195 -0.000034716 21 8 -0.000032283 0.000029258 0.000031263 22 8 -0.000012531 -0.000020126 0.000060118 23 8 -0.000109073 0.000072324 0.000118770 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272094 RMS 0.002249379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009288149 RMS 0.001171613 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2077521E-04 0.1526468E-03 0.1360999 Update second derivatives using D2CorL and points 14 15 Trust test= 1.15D+00 RLast= 6.41D-02 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.47927449D-05. Quartic linear search produced a step of 0.17791. Iteration 1 RMS(Cart)= 0.01640310 RMS(Int)= 0.00011018 Iteration 2 RMS(Cart)= 0.00013496 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004447 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00073 -0.00017 -0.00307 -0.00318 2.65747 R2 2.61618 -0.00057 -0.00090 -0.00177 -0.00259 2.61359 R3 2.07813 -0.00014 -0.00008 -0.00021 -0.00029 2.07784 R4 5.63259 0.00001 0.00372 0.02108 0.02477 5.65736 R5 2.61468 0.00004 -0.00003 -0.00417 -0.00415 2.61053 R6 2.07832 -0.00015 -0.00007 -0.00073 -0.00079 2.07753 R7 5.62104 0.00007 0.00390 0.03022 0.03403 5.65507 R8 2.81381 0.00000 0.00007 0.00296 0.00309 2.81690 R9 2.08367 -0.00027 0.00000 -0.00095 -0.00095 2.08272 R10 4.15740 0.00929 0.00000 0.00000 0.00000 4.15740 R11 4.54342 0.00028 -0.00191 0.03042 0.02850 4.57192 R12 2.87708 -0.00052 -0.00025 -0.00133 -0.00158 2.87550 R13 2.12821 -0.00004 -0.00015 0.00006 -0.00004 2.12818 R14 2.12413 -0.00009 0.00003 -0.00007 -0.00004 2.12408 R15 2.81476 -0.00019 0.00077 -0.00355 -0.00274 2.81202 R16 2.12388 -0.00009 -0.00007 0.00008 0.00002 2.12390 R17 2.12864 0.00002 -0.00004 0.00045 0.00043 2.12907 R18 2.08320 -0.00016 0.00000 0.00006 0.00006 2.08326 R19 4.15740 0.00924 0.00000 0.00000 0.00000 4.15740 R20 4.56431 -0.00006 0.00105 -0.01749 -0.01645 4.54786 R21 4.56518 -0.00023 -0.00447 -0.02389 -0.02832 4.53687 R22 2.64201 0.00037 0.00009 -0.00052 -0.00051 2.64150 R23 2.81423 0.00000 -0.00002 0.00100 0.00097 2.81521 R24 2.06434 -0.00031 0.00003 -0.00334 -0.00330 2.06104 R25 2.81437 0.00000 0.00011 0.00006 0.00017 2.81454 R26 2.06380 -0.00005 -0.00016 -0.00277 -0.00290 2.06089 R27 2.66461 0.00009 -0.00006 -0.00046 -0.00051 2.66410 R28 2.30569 0.00004 -0.00002 -0.00007 -0.00009 2.30560 R29 2.66413 0.00012 -0.00001 0.00012 0.00013 2.66426 R30 2.30576 -0.00012 -0.00002 -0.00016 -0.00018 2.30558 A1 2.06355 0.00018 -0.00054 0.00413 0.00354 2.06709 A2 2.09153 -0.00010 0.00018 -0.00175 -0.00153 2.08999 A3 2.11331 -0.00006 0.00027 -0.00198 -0.00169 2.11163 A4 2.06424 -0.00013 0.00055 -0.00167 -0.00125 2.06299 A5 2.09115 0.00004 -0.00053 0.00056 0.00009 2.09124 A6 2.11327 0.00010 -0.00005 0.00147 0.00148 2.11475 A7 2.09563 0.00007 0.00093 0.00764 0.00850 2.10413 A8 2.11368 -0.00042 0.00004 -0.01132 -0.01123 2.10244 A9 1.60472 -0.00004 -0.00111 -0.01233 -0.01344 1.59128 A10 1.43756 0.00004 -0.00121 -0.01543 -0.01661 1.42095 A11 2.01848 0.00035 -0.00080 0.00435 0.00358 2.02206 A12 1.73545 -0.00010 -0.00055 -0.00230 -0.00278 1.73267 A13 2.19823 -0.00021 -0.00038 -0.00521 -0.00560 2.19263 A14 1.68642 0.00012 0.00124 0.01263 0.01384 1.70026 A15 1.39963 -0.00002 0.00115 0.01439 0.01552 1.41516 A16 1.98239 0.00010 -0.00070 0.00440 0.00358 1.98597 A17 1.87084 -0.00014 0.00023 -0.00067 -0.00035 1.87049 A18 1.92511 0.00022 -0.00024 0.00007 -0.00016 1.92495 A19 1.90395 -0.00009 0.00144 -0.00033 0.00110 1.90505 A20 1.92039 0.00000 -0.00029 -0.00123 -0.00151 1.91887 A21 1.85612 -0.00011 -0.00036 -0.00270 -0.00305 1.85307 A22 1.98540 -0.00020 0.00044 -0.00383 -0.00342 1.98198 A23 1.92036 0.00005 -0.00106 -0.00189 -0.00297 1.91739 A24 1.90510 -0.00025 0.00116 -0.00172 -0.00055 1.90455 A25 1.92741 0.00012 -0.00040 0.00208 0.00168 1.92909 A26 1.86763 0.00017 -0.00005 0.00392 0.00392 1.87154 A27 1.85234 0.00013 -0.00006 0.00195 0.00187 1.85421 A28 2.09590 0.00030 0.00090 0.00861 0.00945 2.10535 A29 2.11198 -0.00037 0.00093 -0.01634 -0.01539 2.09659 A30 1.60324 -0.00011 0.00000 -0.01291 -0.01285 1.59039 A31 1.43033 -0.00011 0.00000 -0.00734 -0.00727 1.42307 A32 2.01946 0.00008 -0.00145 0.00835 0.00695 2.02642 A33 1.73582 0.00000 -0.00084 -0.00572 -0.00653 1.72928 A34 2.19785 -0.00003 -0.00104 -0.00605 -0.00715 2.19070 A35 1.68878 0.00005 -0.00013 0.01645 0.01625 1.70503 A36 1.40822 -0.00008 0.00034 0.00444 0.00481 1.41303 A37 1.87002 0.00005 0.00255 -0.00038 0.00213 1.87214 A38 1.87887 -0.00023 0.00079 -0.00797 -0.00723 1.87164 A39 1.72511 0.00019 0.00001 0.00103 0.00103 1.72614 A40 1.87102 -0.00005 0.00009 -0.00130 -0.00121 1.86980 A41 2.21592 0.00004 0.00011 0.00156 0.00162 2.21754 A42 2.10849 -0.00008 -0.00007 -0.00548 -0.00557 2.10292 A43 1.87214 -0.00008 -0.00096 0.00816 0.00711 1.87925 A44 1.72390 0.00002 0.00100 0.00240 0.00335 1.72726 A45 1.87070 0.00003 -0.00013 0.00125 0.00115 1.87185 A46 2.21509 0.00008 0.00009 0.00059 0.00068 2.21577 A47 2.10767 -0.00008 -0.00024 -0.00239 -0.00261 2.10506 A48 1.90058 -0.00001 -0.00004 0.00072 0.00067 1.90124 A49 2.35493 -0.00005 -0.00002 -0.00150 -0.00151 2.35342 A50 2.02765 0.00006 0.00005 0.00078 0.00084 2.02849 A51 1.62065 0.00001 -0.00080 0.00325 0.00244 1.62309 A52 1.51923 0.00007 -0.00061 0.02221 0.02166 1.54089 A53 1.57054 -0.00029 0.00105 -0.01908 -0.01803 1.55252 A54 1.90082 -0.00007 0.00003 -0.00056 -0.00057 1.90024 A55 2.35383 0.00007 -0.00009 0.00088 0.00081 2.35464 A56 2.02848 0.00000 0.00006 -0.00033 -0.00024 2.02824 A57 1.88157 0.00010 0.00004 -0.00009 -0.00003 1.88154 D1 0.00260 -0.00006 0.00038 -0.00400 -0.00358 -0.00098 D2 -2.95871 -0.00013 0.00060 -0.00634 -0.00575 -2.96446 D3 2.96228 0.00011 -0.00012 -0.00173 -0.00181 2.96048 D4 -0.57602 0.00024 0.00137 0.01711 0.01856 -0.55746 D5 2.93344 0.00018 0.00049 0.01334 0.01390 2.94734 D6 2.74986 0.00007 0.00190 0.01477 0.01673 2.76659 D7 0.57863 -0.00033 -0.00147 -0.01906 -0.02057 0.55806 D8 -2.92960 -0.00026 -0.00110 -0.01599 -0.01713 -2.94672 D9 -2.74562 -0.00026 -0.00173 -0.01679 -0.01853 -2.76415 D10 -0.56051 0.00037 0.00129 0.02407 0.02541 -0.53511 D11 1.54380 0.00022 0.00281 0.02590 0.02876 1.57257 D12 2.92852 0.00046 0.00079 0.02440 0.02519 2.95371 D13 1.03037 -0.00002 0.00021 0.01936 0.01951 1.04988 D14 2.97326 -0.00006 0.00054 0.01603 0.01650 2.98977 D15 -1.08012 -0.00006 -0.00042 0.01450 0.01399 -1.06613 D16 0.01030 -0.00005 0.00040 -0.00977 -0.00934 0.00096 D17 -2.16264 -0.00010 0.00144 -0.00819 -0.00671 -2.16934 D18 -2.07525 0.00013 -0.00043 -0.01152 -0.01199 -2.08723 D19 0.54473 -0.00022 -0.00148 -0.01081 -0.01235 0.53239 D20 -2.94601 -0.00025 -0.00018 -0.01230 -0.01246 -2.95846 D21 2.71388 -0.00021 -0.00287 -0.01456 -0.01752 2.69635 D22 1.46871 -0.00007 0.00062 -0.01748 -0.01690 1.45181 D23 -0.73730 0.00007 0.00112 -0.01267 -0.01154 -0.74884 D24 -1.04794 -0.00009 -0.00024 0.01216 0.01192 -1.03602 D25 -2.98807 -0.00011 -0.00022 0.00753 0.00727 -2.98080 D26 1.06256 0.00020 0.00056 0.01743 0.01808 1.08064 D27 0.05303 -0.00001 -0.00070 0.01592 0.01526 0.06829 D28 -1.84595 0.00006 -0.00074 0.01582 0.01503 -1.83092 D29 0.01013 0.00003 -0.00041 -0.01589 -0.01631 -0.00618 D30 1.84735 0.00004 0.00027 -0.00938 -0.00915 1.83820 D31 -1.83132 -0.00007 -0.00079 -0.01324 -0.01402 -1.84533 D32 -1.94666 0.00024 -0.00080 0.01506 0.01433 -1.93233 D33 1.20494 0.00009 -0.00057 0.01552 0.01498 1.21991 D34 0.00249 0.00005 0.00009 0.00643 0.00653 0.00902 D35 0.39549 -0.00008 0.00032 -0.00948 -0.00927 0.38622 D36 1.92882 0.00000 -0.00059 0.01510 0.01445 1.94327 D37 -1.54579 -0.00001 0.00100 -0.01963 -0.01865 -1.56444 D38 -0.01030 -0.00001 -0.00003 -0.00329 -0.00332 -0.01361 D39 3.12340 0.00010 -0.00021 -0.00367 -0.00384 3.11956 D40 1.61983 0.00000 -0.00109 0.01014 0.00903 1.62886 D41 0.01396 -0.00003 -0.00003 -0.00090 -0.00095 0.01301 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.061402 0.001800 NO RMS Displacement 0.016411 0.001200 NO Predicted change in Energy=-6.356490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153897 -0.460802 0.027369 2 6 0 0.159839 -0.430888 1.433313 3 6 0 0.923066 0.533439 2.062536 4 6 0 1.128321 1.868295 1.431642 5 6 0 1.121657 1.835693 -0.089645 6 6 0 0.909861 0.475388 -0.654471 7 1 0 -0.300679 -1.312887 -0.498285 8 1 0 -0.292249 -1.257651 1.999629 9 1 0 1.103763 0.482201 3.148544 10 1 0 0.296345 2.537118 1.790502 11 1 0 2.083634 2.331276 1.801019 12 1 0 2.073869 2.282864 -0.485285 13 1 0 0.285524 2.488550 -0.469141 14 1 0 1.074725 0.369539 -1.739337 15 6 0 2.781318 -0.452584 1.418596 16 6 0 2.775309 -0.475336 0.020973 17 6 0 3.754764 0.594937 1.836255 18 1 0 2.530604 -1.274410 2.090365 19 6 0 3.743121 0.557881 -0.441717 20 1 0 2.514135 -1.318200 -0.619909 21 8 0 4.307447 1.191097 0.684468 22 8 0 4.159037 1.015522 2.907817 23 8 0 4.137294 0.942860 -1.530281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406275 0.000000 3 C 2.392079 1.381434 0.000000 4 C 2.888975 2.494834 1.490637 0.000000 5 C 2.494822 2.895148 2.523329 1.521651 0.000000 6 C 1.383054 2.396395 2.717659 2.517892 1.488057 7 H 1.099545 2.172803 3.385893 3.985797 3.479020 8 H 2.173436 1.099379 2.165398 3.480254 3.991613 9 H 3.396061 2.160264 1.102130 2.206720 3.509720 10 H 3.480870 2.992537 2.116958 1.126183 2.169814 11 H 3.829546 3.386110 2.155813 1.124017 2.178443 12 H 3.387744 3.835228 3.297913 2.177278 1.123922 13 H 2.993747 3.486867 3.261642 2.169793 1.126657 14 H 2.158388 3.397559 3.808426 3.507742 2.207554 15 C 2.973032 2.621610 2.200001 2.849394 3.203978 16 C 2.621459 2.972770 2.935373 3.192987 2.843880 17 C 4.165681 3.760075 2.841391 2.946754 3.490247 18 H 3.250638 2.600725 2.419354 3.503842 4.050965 19 C 3.760357 4.163329 3.771550 3.473304 2.937487 20 H 2.593226 3.247422 3.627062 4.035231 3.488154 21 O 4.518022 4.516000 3.712900 3.335223 3.341259 22 O 5.149530 4.501094 3.379115 3.477292 4.345473 23 O 4.501554 5.146865 4.838101 4.322423 3.459285 6 7 8 9 10 6 C 0.000000 7 H 2.165116 0.000000 8 H 3.390094 2.498539 0.000000 9 H 3.807961 4.300483 2.509171 0.000000 10 H 3.256536 4.518575 3.845835 2.592082 0.000000 11 H 3.294161 4.924599 4.308673 2.488986 1.799134 12 H 2.156504 4.309069 4.930371 4.169917 2.898869 13 H 2.115883 3.846479 4.523568 4.216942 2.260192 14 H 1.102416 2.502499 4.300725 4.889266 4.214741 15 C 2.942973 3.730048 3.229946 2.584712 3.905346 16 C 2.199999 3.229987 3.733231 3.673234 4.283850 17 C 3.783052 5.053364 4.453885 2.960173 3.966715 18 H 3.636307 3.836502 2.824361 2.498260 4.428271 19 C 2.842434 4.455927 5.053765 4.456671 4.558558 20 H 2.406626 2.817445 3.839458 4.408155 5.058869 21 O 3.721369 5.376213 5.374311 4.103389 4.373102 22 O 4.851678 6.075531 5.079968 3.110801 4.299307 23 O 3.376670 5.084192 6.076460 5.595170 5.321856 11 12 13 14 15 11 H 0.000000 12 H 2.286837 0.000000 13 H 2.900270 1.800206 0.000000 14 H 4.171383 2.496348 2.593539 0.000000 15 C 2.895322 3.407040 4.294509 3.682511 0.000000 16 C 3.394709 2.890672 3.901776 2.589303 1.397821 17 C 2.410143 3.326267 4.575614 4.474179 1.489744 18 H 3.644788 4.415516 5.074576 4.414609 1.090656 19 C 3.305857 2.400806 3.960203 2.973151 2.325267 20 H 4.400557 3.630375 4.413703 2.484649 2.230735 21 O 2.737159 2.747571 4.380646 4.123140 2.360021 22 O 2.695090 4.179381 5.345817 5.614830 2.504241 23 O 4.152442 2.673079 4.283842 3.122776 3.532960 16 17 18 19 20 16 C 0.000000 17 C 2.323805 0.000000 18 H 2.231768 2.248911 0.000000 19 C 1.489389 2.278303 3.352451 0.000000 20 H 1.090578 3.351417 2.710678 2.249853 0.000000 21 O 2.358956 1.409780 3.348499 1.409865 3.348722 22 O 3.531463 1.220071 2.926399 3.406141 4.538371 23 O 2.504530 3.406016 4.539473 1.220063 2.928450 21 22 23 21 O 0.000000 22 O 2.235203 0.000000 23 O 2.235103 4.438745 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 -2.292273 0.683529 -0.676788 2 6 0 -2.283052 -0.722677 -0.666247 3 6 0 -1.375915 -1.363416 0.155286 4 6 0 -0.958939 -0.749478 1.448039 5 6 0 -0.969185 0.772094 1.436441 6 6 0 -1.395472 1.354097 0.134954 7 1 0 -2.876876 1.219591 -1.438284 8 1 0 -2.862260 -1.278816 -1.417155 9 1 0 -1.206860 -2.448488 0.061852 10 1 0 -1.673461 -1.117757 2.236783 11 1 0 0.057801 -1.123762 1.747315 12 1 0 0.042743 1.162963 1.730421 13 1 0 -1.689613 1.142312 2.219562 14 1 0 -1.248576 2.440404 0.017998 15 6 0 0.301147 -0.704937 -1.107200 16 6 0 0.292998 0.692855 -1.110768 17 6 0 1.429328 -1.134977 -0.234497 18 1 0 -0.078601 -1.366374 -1.886831 19 6 0 1.414226 1.143269 -0.239989 20 1 0 -0.099105 1.344220 -1.892651 21 8 0 2.071507 0.009647 0.280205 22 8 0 1.894633 -2.211421 0.102153 23 8 0 1.866063 2.227218 0.090843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157629 0.8834216 0.6778070 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 424.9316461026 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= 228.210709 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.904247 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.575D-01 DiagD=T ESCF= 7.888209 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.339D-01 DiagD=F ESCF= -3.282374 Diff=-0.112D+02 RMSDP= 0.580D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.200614 Diff= 0.208D+01 RMSDP= 0.254D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.326787 Diff=-0.126D+00 RMSDP= 0.354D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.479664 Diff=-0.153D+00 RMSDP= 0.315D-03. It= 8 PL= 0.135D-02 DiagD=F ESCF= -1.386769 Diff= 0.929D-01 RMSDP= 0.203D-03. It= 9 PL= 0.835D-03 DiagD=F ESCF= -1.387502 Diff=-0.733D-03 RMSDP= 0.278D-03. It= 10 PL= 0.178D-03 DiagD=F ESCF= -1.388383 Diff=-0.881D-03 RMSDP= 0.418D-04. It= 11 PL= 0.865D-04 DiagD=F ESCF= -1.387920 Diff= 0.463D-03 RMSDP= 0.252D-04. It= 12 PL= 0.647D-04 DiagD=F ESCF= -1.387930 Diff=-0.104D-04 RMSDP= 0.423D-04. It= 13 PL= 0.146D-04 DiagD=F ESCF= -1.387949 Diff=-0.189D-04 RMSDP= 0.683D-05. It= 14 PL= 0.129D-04 DiagD=F ESCF= -1.387939 Diff= 0.943D-05 RMSDP= 0.431D-05. It= 15 PL= 0.846D-05 DiagD=F ESCF= -1.387940 Diff=-0.282D-06 RMSDP= 0.831D-05. It= 16 PL= 0.129D-05 DiagD=F ESCF= -1.387940 Diff=-0.678D-06 RMSDP= 0.112D-05. It= 17 PL= 0.231D-05 DiagD=F ESCF= -1.387940 Diff= 0.372D-06 RMSDP= 0.656D-06. It= 18 PL= 0.139D-05 DiagD=F ESCF= -1.387940 Diff=-0.672D-08 RMSDP= 0.116D-05. It= 19 PL= 0.309D-06 DiagD=F ESCF= -1.387940 Diff=-0.138D-07 RMSDP= 0.199D-06. It= 20 PL= 0.395D-06 DiagD=F ESCF= -1.387940 Diff= 0.668D-08 RMSDP= 0.125D-06. It= 21 PL= 0.249D-06 DiagD=F ESCF= -1.387940 Diff=-0.174D-09 RMSDP= 0.253D-06. It= 22 PL= 0.592D-07 DiagD=F ESCF= -1.387940 Diff=-0.735D-09 RMSDP= 0.330D-07. Energy= -0.051006855971 NIter= 23. Dipole moment= -1.985528 -0.011285 -0.723585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000900146 -0.000244074 -0.001089319 2 6 -0.001305859 -0.000730305 -0.000134539 3 6 -0.007040235 0.006333316 0.003860125 4 6 0.000012130 -0.001013335 0.000915493 5 6 -0.000293399 -0.000042853 0.000476723 6 6 -0.008571331 0.003340715 -0.003713201 7 1 -0.000226337 -0.000018648 -0.000162835 8 1 -0.000134568 -0.000089471 0.000186712 9 1 0.000447717 0.000489531 0.000213744 10 1 -0.000140843 -0.000099479 0.000036928 11 1 0.000025606 -0.000102840 0.000128727 12 1 -0.000102132 -0.000089002 -0.000413750 13 1 0.000120694 -0.000145678 -0.000018143 14 1 0.000715358 0.000770871 -0.000085362 15 6 0.009388336 -0.003164148 -0.002721090 16 6 0.008936133 -0.003891490 0.002280104 17 6 -0.000262208 0.000136487 0.000208913 18 1 -0.000705729 -0.000640145 0.000545806 19 6 0.000053496 -0.000150350 0.000144301 20 1 -0.000181786 -0.000933235 -0.000639268 21 8 0.000105842 0.000109342 0.000028700 22 8 0.000055546 0.000097909 0.000032011 23 8 0.000003714 0.000076884 -0.000080782 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388336 RMS 0.002467200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010029784 RMS 0.001314765 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1785920E-03 0.6287659E-03 0.2840357 Update second derivatives using D2CorL and points 15 16 Trust test=-4.04D-01 RLast= 1.26D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.58441. Iteration 1 RMS(Cart)= 0.00958044 RMS(Int)= 0.00003658 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65747 0.00146 0.00186 0.00000 0.00185 2.65932 R2 2.61359 0.00072 0.00151 0.00000 0.00149 2.61509 R3 2.07784 0.00019 0.00017 0.00000 0.00017 2.07801 R4 5.65736 -0.00008 -0.01447 0.00000 -0.01447 5.64289 R5 2.61053 0.00231 0.00242 0.00000 0.00241 2.61294 R6 2.07753 0.00022 0.00046 0.00000 0.00046 2.07799 R7 5.65507 -0.00009 -0.01989 0.00000 -0.01987 5.63521 R8 2.81690 -0.00143 -0.00180 0.00000 -0.00182 2.81508 R9 2.08272 0.00026 0.00055 0.00000 0.00055 2.08328 R10 4.15740 0.01003 0.00000 0.00000 0.00000 4.15740 R11 4.57192 -0.00047 -0.01665 0.00000 -0.01665 4.55526 R12 2.87550 0.00051 0.00092 0.00000 0.00092 2.87642 R13 2.12818 0.00011 0.00002 0.00000 0.00001 2.12819 R14 2.12408 0.00002 0.00003 0.00000 0.00003 2.12411 R15 2.81202 0.00033 0.00160 0.00000 0.00159 2.81361 R16 2.12390 0.00004 -0.00001 0.00000 -0.00002 2.12389 R17 2.12907 -0.00012 -0.00025 0.00000 -0.00026 2.12882 R18 2.08326 0.00012 -0.00004 0.00000 -0.00004 2.08323 R19 4.15740 0.00991 0.00000 0.00000 0.00000 4.15740 R20 4.54786 0.00012 0.00961 0.00000 0.00961 4.55748 R21 4.53687 -0.00029 0.01655 0.00000 0.01654 4.55341 R22 2.64150 0.00116 0.00030 0.00000 0.00032 2.64182 R23 2.81521 0.00004 -0.00057 0.00000 -0.00057 2.81464 R24 2.06104 0.00116 0.00193 0.00000 0.00193 2.06297 R25 2.81454 -0.00006 -0.00010 0.00000 -0.00010 2.81444 R26 2.06089 0.00117 0.00170 0.00000 0.00169 2.06258 R27 2.66410 0.00013 0.00030 0.00000 0.00029 2.66439 R28 2.30560 0.00008 0.00005 0.00000 0.00005 2.30565 R29 2.66426 0.00026 -0.00007 0.00000 -0.00008 2.66418 R30 2.30558 0.00010 0.00011 0.00000 0.00011 2.30569 A1 2.06709 -0.00041 -0.00207 0.00000 -0.00206 2.06504 A2 2.08999 0.00028 0.00090 0.00000 0.00089 2.09088 A3 2.11163 0.00015 0.00099 0.00000 0.00098 2.11261 A4 2.06299 0.00002 0.00073 0.00000 0.00076 2.06375 A5 2.09124 0.00006 -0.00005 0.00000 -0.00007 2.09118 A6 2.11475 -0.00008 -0.00087 0.00000 -0.00088 2.11387 A7 2.10413 -0.00030 -0.00497 0.00000 -0.00495 2.09918 A8 2.10244 0.00076 0.00657 0.00000 0.00656 2.10900 A9 1.59128 0.00019 0.00786 0.00000 0.00786 1.59913 A10 1.42095 0.00001 0.00970 0.00000 0.00970 1.43065 A11 2.02206 -0.00046 -0.00209 0.00000 -0.00210 2.01996 A12 1.73267 -0.00016 0.00163 0.00000 0.00161 1.73428 A13 2.19263 0.00020 0.00327 0.00000 0.00327 2.19590 A14 1.70026 0.00002 -0.00809 0.00000 -0.00808 1.69218 A15 1.41516 0.00015 -0.00907 0.00000 -0.00907 1.40609 A16 1.98597 0.00025 -0.00209 0.00000 -0.00206 1.98390 A17 1.87049 -0.00016 0.00020 0.00000 0.00018 1.87067 A18 1.92495 -0.00026 0.00009 0.00000 0.00009 1.92504 A19 1.90505 0.00002 -0.00064 0.00000 -0.00064 1.90441 A20 1.91887 0.00012 0.00088 0.00000 0.00088 1.91976 A21 1.85307 0.00001 0.00178 0.00000 0.00178 1.85485 A22 1.98198 0.00049 0.00200 0.00000 0.00201 1.98398 A23 1.91739 -0.00006 0.00174 0.00000 0.00174 1.91913 A24 1.90455 -0.00001 0.00032 0.00000 0.00032 1.90486 A25 1.92909 -0.00014 -0.00098 0.00000 -0.00098 1.92811 A26 1.87154 -0.00014 -0.00229 0.00000 -0.00230 1.86924 A27 1.85421 -0.00019 -0.00109 0.00000 -0.00109 1.85312 A28 2.10535 -0.00031 -0.00552 0.00000 -0.00551 2.09984 A29 2.09659 0.00110 0.00899 0.00000 0.00899 2.10557 A30 1.59039 0.00060 0.00751 0.00000 0.00749 1.59788 A31 1.42307 0.00036 0.00425 0.00000 0.00423 1.42730 A32 2.02642 -0.00077 -0.00406 0.00000 -0.00408 2.02234 A33 1.72928 -0.00044 0.00382 0.00000 0.00381 1.73309 A34 2.19070 -0.00013 0.00418 0.00000 0.00419 2.19489 A35 1.70503 -0.00015 -0.00950 0.00000 -0.00948 1.69555 A36 1.41303 0.00021 -0.00281 0.00000 -0.00282 1.41021 A37 1.87214 0.00011 -0.00124 0.00000 -0.00123 1.87091 A38 1.87164 0.00025 0.00423 0.00000 0.00424 1.87587 A39 1.72614 -0.00024 -0.00060 0.00000 -0.00060 1.72554 A40 1.86980 0.00011 0.00071 0.00000 0.00071 1.87051 A41 2.21754 -0.00015 -0.00095 0.00000 -0.00094 2.21660 A42 2.10292 0.00029 0.00326 0.00000 0.00326 2.10618 A43 1.87925 -0.00005 -0.00415 0.00000 -0.00413 1.87512 A44 1.72726 0.00026 -0.00196 0.00000 -0.00195 1.72531 A45 1.87185 -0.00032 -0.00067 0.00000 -0.00068 1.87117 A46 2.21577 0.00013 -0.00040 0.00000 -0.00040 2.21538 A47 2.10506 0.00021 0.00153 0.00000 0.00152 2.10658 A48 1.90124 -0.00013 -0.00039 0.00000 -0.00038 1.90086 A49 2.35342 0.00016 0.00088 0.00000 0.00088 2.35430 A50 2.02849 -0.00003 -0.00049 0.00000 -0.00049 2.02799 A51 1.62309 -0.00025 -0.00143 0.00000 -0.00143 1.62167 A52 1.54089 -0.00024 -0.01266 0.00000 -0.01267 1.52822 A53 1.55252 -0.00012 0.01053 0.00000 0.01053 1.56305 A54 1.90024 0.00014 0.00033 0.00000 0.00035 1.90059 A55 2.35464 -0.00005 -0.00047 0.00000 -0.00048 2.35416 A56 2.02824 -0.00008 0.00014 0.00000 0.00014 2.02838 A57 1.88154 0.00019 0.00002 0.00000 0.00002 1.88155 D1 -0.00098 -0.00001 0.00209 0.00000 0.00209 0.00110 D2 -2.96446 0.00006 0.00336 0.00000 0.00336 -2.96110 D3 2.96048 0.00013 0.00105 0.00000 0.00104 2.96152 D4 -0.55746 -0.00005 -0.01084 0.00000 -0.01086 -0.56832 D5 2.94734 0.00007 -0.00812 0.00000 -0.00814 2.93920 D6 2.76659 -0.00020 -0.00978 0.00000 -0.00979 2.75680 D7 0.55806 0.00025 0.01202 0.00000 0.01203 0.57010 D8 -2.94672 0.00014 0.01001 0.00000 0.01002 -2.93670 D9 -2.76415 0.00020 0.01083 0.00000 0.01083 -2.75332 D10 -0.53511 -0.00016 -0.01485 0.00000 -0.01486 -0.54997 D11 1.57257 -0.00009 -0.01681 0.00000 -0.01682 1.55574 D12 2.95371 -0.00029 -0.01472 0.00000 -0.01473 2.93899 D13 1.04988 -0.00019 -0.01140 0.00000 -0.01138 1.03849 D14 2.98977 -0.00009 -0.00964 0.00000 -0.00963 2.98014 D15 -1.06613 0.00010 -0.00818 0.00000 -0.00816 -1.07428 D16 0.00096 -0.00003 0.00546 0.00000 0.00545 0.00641 D17 -2.16934 -0.00016 0.00392 0.00000 0.00391 -2.16543 D18 -2.08723 0.00000 0.00700 0.00000 0.00701 -2.08022 D19 0.53239 0.00044 0.00721 0.00000 0.00723 0.53961 D20 -2.95846 0.00070 0.00728 0.00000 0.00727 -2.95119 D21 2.69635 0.00062 0.01024 0.00000 0.01026 2.70662 D22 1.45181 0.00007 0.00988 0.00000 0.00989 1.46170 D23 -0.74884 -0.00042 0.00675 0.00000 0.00674 -0.74209 D24 -1.03602 -0.00028 -0.00697 0.00000 -0.00697 -1.04298 D25 -2.98080 -0.00002 -0.00425 0.00000 -0.00424 -2.98503 D26 1.08064 -0.00053 -0.01057 0.00000 -0.01059 1.07005 D27 0.06829 0.00016 -0.00892 0.00000 -0.00893 0.05936 D28 -1.83092 0.00002 -0.00878 0.00000 -0.00877 -1.83969 D29 -0.00618 -0.00015 0.00953 0.00000 0.00953 0.00336 D30 1.83820 -0.00001 0.00535 0.00000 0.00536 1.84355 D31 -1.84533 -0.00003 0.00819 0.00000 0.00819 -1.83714 D32 -1.93233 -0.00028 -0.00837 0.00000 -0.00839 -1.94072 D33 1.21991 -0.00014 -0.00875 0.00000 -0.00876 1.21115 D34 0.00902 -0.00006 -0.00382 0.00000 -0.00382 0.00521 D35 0.38622 0.00016 0.00542 0.00000 0.00544 0.39166 D36 1.94327 -0.00017 -0.00845 0.00000 -0.00843 1.93484 D37 -1.56444 0.00020 0.01090 0.00000 0.01090 -1.55354 D38 -0.01361 -0.00002 0.00194 0.00000 0.00194 -0.01168 D39 3.11956 -0.00012 0.00225 0.00000 0.00224 3.12180 D40 1.62886 -0.00026 -0.00528 0.00000 -0.00527 1.62359 D41 0.01301 0.00009 0.00055 0.00000 0.00056 0.01357 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.035882 0.001800 NO RMS Displacement 0.009587 0.001200 NO Predicted change in Energy=-2.627604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148890 -0.456571 0.024677 2 6 0 0.154154 -0.429184 1.431652 3 6 0 0.924543 0.528823 2.064589 4 6 0 1.123560 1.866039 1.438987 5 6 0 1.123287 1.834859 -0.082832 6 6 0 0.915518 0.475198 -0.652901 7 1 0 -0.312365 -1.303490 -0.503688 8 1 0 -0.303506 -1.254363 1.996278 9 1 0 1.115434 0.474479 3.148998 10 1 0 0.284507 2.527817 1.794433 11 1 0 2.074313 2.334177 1.813635 12 1 0 2.075302 2.284661 -0.475932 13 1 0 0.287250 2.485767 -0.465471 14 1 0 1.093324 0.375502 -1.736286 15 6 0 2.785433 -0.449912 1.417159 16 6 0 2.779349 -0.480824 0.019525 17 6 0 3.754330 0.603485 1.829513 18 1 0 2.531010 -1.268157 2.093547 19 6 0 3.747332 0.549863 -0.448255 20 1 0 2.516646 -1.327974 -0.616587 21 8 0 4.308546 1.192029 0.674359 22 8 0 4.154500 1.034510 2.898494 23 8 0 4.143243 0.927170 -1.538935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407252 0.000000 3 C 2.394552 1.382710 0.000000 4 C 2.888732 2.491556 1.489675 0.000000 5 C 2.492320 2.891154 2.521239 1.522139 0.000000 6 C 1.383844 2.396444 2.718033 2.520657 1.488900 7 H 1.099635 2.174303 3.388710 3.985195 3.476701 8 H 2.174476 1.099625 2.166223 3.476205 3.987697 9 H 3.400359 2.165628 1.102423 2.204687 3.506483 10 H 3.472319 2.982022 2.116272 1.126189 2.169762 11 H 3.833523 3.386604 2.155052 1.124031 2.179531 12 H 3.387628 3.833359 3.295673 2.178984 1.123914 13 H 2.986091 3.480478 3.261437 2.170354 1.126522 14 H 2.164553 3.400793 3.807709 3.507845 2.205568 15 C 2.981679 2.631401 2.200000 2.850602 3.198887 16 C 2.630575 2.981345 2.939724 3.203791 2.848754 17 C 4.168974 3.766426 2.840515 2.944062 3.477891 18 H 3.257820 2.606036 2.410542 3.497506 4.043144 19 C 3.766345 4.171752 3.779281 3.489725 2.944547 20 H 2.603234 3.253379 3.629213 4.045713 3.497120 21 O 4.521361 4.523362 3.718072 3.344112 3.336532 22 O 5.150442 4.505196 3.373979 3.465285 4.326328 23 O 4.507158 5.155281 4.848102 4.343729 3.473365 6 7 8 9 10 6 C 0.000000 7 H 2.166493 0.000000 8 H 3.390509 2.500465 0.000000 9 H 3.807151 4.306031 2.516157 0.000000 10 H 3.255896 4.507386 3.832934 2.596437 0.000000 11 H 3.298849 4.929385 4.308712 2.482161 1.800353 12 H 2.156519 4.310052 4.929020 4.163920 2.901832 13 H 2.114766 3.836595 4.516389 4.218478 2.260296 14 H 1.102397 2.512822 4.305767 4.886337 4.213386 15 C 2.938972 3.743608 3.244082 2.577337 3.906896 16 C 2.200000 3.241793 3.742981 3.670806 4.292604 17 C 3.773286 5.061461 4.466032 2.953211 3.967865 18 H 3.632090 3.851189 2.836218 2.480849 4.421047 19 C 2.840180 4.463084 5.063621 4.457892 4.575271 20 H 2.411713 2.831368 3.845223 4.403619 5.065825 21 O 3.713233 5.382214 5.385474 4.103009 4.385406 22 O 4.839033 6.082266 5.091831 3.100372 4.292523 23 O 3.377505 5.089206 6.085261 5.599042 5.344460 11 12 13 14 15 11 H 0.000000 12 H 2.290102 0.000000 13 H 2.900155 1.799357 0.000000 14 H 4.171413 2.489511 2.591900 0.000000 15 C 2.900696 3.400877 4.289921 3.672704 0.000000 16 C 3.411764 2.896388 3.904669 2.580474 1.397989 17 C 2.412054 3.310673 4.564053 4.455093 1.489444 18 H 3.641941 4.408220 5.067048 4.408648 1.091676 19 C 3.331504 2.409559 3.964869 2.955196 2.324772 20 H 4.417350 3.642210 4.420142 2.486243 2.231448 21 O 2.755767 2.739414 4.375362 4.100681 2.359575 22 O 2.682020 4.156043 5.327103 5.593414 2.504437 23 O 4.183284 2.692422 4.295373 3.105687 3.532491 16 17 18 19 20 16 C 0.000000 17 C 2.324300 0.000000 18 H 2.232293 2.251504 0.000000 19 C 1.489337 2.278410 3.353415 0.000000 20 H 1.091473 3.353475 2.710832 2.251486 0.000000 21 O 2.359171 1.409936 3.350558 1.409823 3.350800 22 O 3.532102 1.220098 2.930176 3.406083 4.540891 23 O 2.504287 3.406239 4.540229 1.220118 2.929542 21 22 23 21 O 0.000000 22 O 2.235021 0.000000 23 O 2.235206 4.438742 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 2.289613 -0.714760 -0.664938 2 6 0 2.295927 0.692459 -0.672107 3 6 0 1.389706 1.354991 0.135174 4 6 0 0.972770 0.764773 1.437841 5 6 0 0.960839 -0.757309 1.443191 6 6 0 1.376502 -1.362980 0.148120 7 1 0 2.874132 -1.267682 -1.414479 8 1 0 2.885763 1.232726 -1.426680 9 1 0 1.222187 2.439061 0.025326 10 1 0 1.699404 1.130606 2.216603 11 1 0 -0.036221 1.158084 1.738985 12 1 0 -0.055137 -1.131934 1.744240 13 1 0 1.677901 -1.129558 2.228242 14 1 0 1.204671 -2.447197 0.046998 15 6 0 -0.298310 0.696801 -1.112780 16 6 0 -0.303144 -0.701175 -1.109180 17 6 0 -1.418194 1.142690 -0.237860 18 1 0 0.091064 1.350461 -1.895643 19 6 0 -1.428436 -1.135696 -0.235661 20 1 0 0.084201 -1.360352 -1.888129 21 8 0 -2.072240 0.006845 0.281753 22 8 0 -1.869935 2.225110 0.098199 23 8 0 -1.891776 -2.213578 0.099266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161557 0.8823416 0.6769795 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 424.8107096175 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= 228.357738 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.825191 Diff=-0.182D+03 RMSDP= 0.442D-01. It= 3 PL= 0.571D-01 DiagD=T ESCF= 7.832246 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.336D-01 DiagD=F ESCF= -3.313467 Diff=-0.111D+02 RMSDP= 0.574D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.204425 Diff= 0.211D+01 RMSDP= 0.253D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.329235 Diff=-0.125D+00 RMSDP= 0.354D-02. It= 7 PL= 0.369D-02 DiagD=F ESCF= -1.481482 Diff=-0.152D+00 RMSDP= 0.306D-03. It= 8 PL= 0.130D-02 DiagD=F ESCF= -1.388258 Diff= 0.932D-01 RMSDP= 0.197D-03. It= 9 PL= 0.834D-03 DiagD=F ESCF= -1.388959 Diff=-0.701D-03 RMSDP= 0.265D-03. It= 10 PL= 0.174D-03 DiagD=F ESCF= -1.389768 Diff=-0.809D-03 RMSDP= 0.386D-04. It= 11 PL= 0.843D-04 DiagD=F ESCF= -1.389338 Diff= 0.430D-03 RMSDP= 0.232D-04. It= 12 PL= 0.633D-04 DiagD=F ESCF= -1.389347 Diff=-0.892D-05 RMSDP= 0.387D-04. It= 13 PL= 0.147D-04 DiagD=F ESCF= -1.389363 Diff=-0.159D-04 RMSDP= 0.619D-05. It= 14 PL= 0.112D-04 DiagD=F ESCF= -1.389355 Diff= 0.800D-05 RMSDP= 0.393D-05. It= 15 PL= 0.749D-05 DiagD=F ESCF= -1.389355 Diff=-0.236D-06 RMSDP= 0.757D-05. It= 16 PL= 0.121D-05 DiagD=F ESCF= -1.389356 Diff=-0.564D-06 RMSDP= 0.102D-05. It= 17 PL= 0.211D-05 DiagD=F ESCF= -1.389355 Diff= 0.309D-06 RMSDP= 0.607D-06. It= 18 PL= 0.128D-05 DiagD=F ESCF= -1.389355 Diff=-0.574D-08 RMSDP= 0.108D-05. It= 19 PL= 0.289D-06 DiagD=F ESCF= -1.389355 Diff=-0.119D-07 RMSDP= 0.184D-06. It= 20 PL= 0.360D-06 DiagD=F ESCF= -1.389355 Diff= 0.576D-08 RMSDP= 0.116D-06. It= 21 PL= 0.239D-06 DiagD=F ESCF= -1.389355 Diff=-0.202D-09 RMSDP= 0.240D-06. It= 22 PL= 0.514D-07 DiagD=F ESCF= -1.389355 Diff=-0.569D-09 RMSDP= 0.302D-07. Energy= -0.051058870312 NIter= 23. Dipole moment= 1.985324 -0.007846 -0.730230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044561 -0.000046432 -0.000283659 2 6 -0.000488821 -0.000649197 -0.000387221 3 6 -0.007651916 0.005411478 0.003354627 4 6 0.000439332 -0.000630248 -0.000115070 5 6 0.000031818 -0.000037586 0.000179761 6 6 -0.008380914 0.003821224 -0.002875435 7 1 -0.000070379 0.000051966 -0.000013996 8 1 0.000005417 -0.000003560 0.000003540 9 1 -0.000158532 0.000105583 -0.000017797 10 1 -0.000028635 -0.000030468 0.000074222 11 1 -0.000059978 0.000006913 0.000012920 12 1 0.000048072 -0.000181658 -0.000144743 13 1 0.000015717 -0.000016225 0.000093427 14 1 0.000098972 0.000257130 0.000036542 15 6 0.008244092 -0.003739380 -0.002281358 16 6 0.008174523 -0.003927914 0.002431108 17 6 -0.000003578 -0.000006151 0.000081222 18 1 -0.000106926 -0.000214452 0.000132014 19 6 -0.000042445 -0.000009372 -0.000112825 20 1 -0.000085403 -0.000326770 -0.000283160 21 8 0.000023380 0.000061945 0.000031523 22 8 0.000014768 0.000029428 0.000048566 23 8 -0.000063125 0.000073747 0.000035789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380914 RMS 0.002314274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009587704 RMS 0.001203396 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 7 1 -0.9050516E-04 0.1865311E-02 0.4852016E-01 6 1 0.2737883E-04 0.3615334E-03 0.7572972E-01 5 1 0.8590169E-05 0.1319338E-03 0.6510971E-01 4 1 0.2847883E-05 0.3480344E-04 0.8182764E-01 3 1 0.8495909E-06 0.1658968E-04 0.5121201E-01 2 1 0.3543487E-07 0.1797046E-05 0.1971840E-01 Update second derivatives using D2CorL and points 11 12 13 14 16 15 17 RFO step: Lambda= 2.50854126D-06. Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00324603 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65932 0.00018 0.00000 0.00000 0.00000 2.65932 R2 2.61509 -0.00003 0.00000 -0.00075 -0.00075 2.61433 R3 2.07801 0.00000 0.00000 -0.00012 -0.00012 2.07789 R4 5.64289 -0.00003 0.00000 0.00162 0.00162 5.64452 R5 2.61294 0.00098 0.00000 0.00163 0.00163 2.61457 R6 2.07799 0.00000 0.00000 -0.00029 -0.00029 2.07770 R7 5.63521 0.00000 0.00000 0.00443 0.00443 5.63963 R8 2.81508 -0.00059 0.00000 -0.00146 -0.00146 2.81362 R9 2.08328 -0.00005 0.00000 -0.00019 -0.00019 2.08308 R10 4.15740 0.00959 0.00000 0.00000 0.00000 4.15740 R11 4.55526 -0.00003 0.00000 0.00074 0.00074 4.55601 R12 2.87642 -0.00010 0.00000 -0.00104 -0.00104 2.87539 R13 2.12819 0.00002 0.00000 0.00090 0.00090 2.12909 R14 2.12411 -0.00004 0.00000 -0.00016 -0.00016 2.12395 R15 2.81361 0.00003 0.00000 -0.00014 -0.00014 2.81348 R16 2.12389 -0.00004 0.00000 -0.00008 -0.00008 2.12381 R17 2.12882 -0.00004 0.00000 0.00027 0.00027 2.12909 R18 2.08323 -0.00004 0.00000 -0.00011 -0.00011 2.08312 R19 4.15740 0.00951 0.00000 0.00000 0.00000 4.15740 R20 4.55748 0.00001 0.00000 -0.00323 -0.00323 4.55424 R21 4.55341 -0.00026 0.00000 -0.01475 -0.01475 4.53866 R22 2.64182 0.00069 0.00000 0.00130 0.00130 2.64312 R23 2.81464 0.00002 0.00000 -0.00008 -0.00008 2.81456 R24 2.06297 0.00030 0.00000 0.00048 0.00048 2.06345 R25 2.81444 -0.00002 0.00000 -0.00006 -0.00006 2.81438 R26 2.06258 0.00046 0.00000 0.00131 0.00131 2.06389 R27 2.66439 0.00011 0.00000 -0.00017 -0.00017 2.66422 R28 2.30565 0.00006 0.00000 0.00004 0.00004 2.30569 R29 2.66418 0.00017 0.00000 0.00010 0.00010 2.66428 R30 2.30569 -0.00003 0.00000 -0.00001 -0.00001 2.30568 A1 2.06504 -0.00006 0.00000 -0.00031 -0.00031 2.06473 A2 2.09088 0.00006 0.00000 0.00050 0.00050 2.09138 A3 2.11261 0.00003 0.00000 0.00028 0.00028 2.11289 A4 2.06375 -0.00007 0.00000 0.00055 0.00055 2.06430 A5 2.09118 0.00005 0.00000 0.00039 0.00039 2.09156 A6 2.11387 0.00003 0.00000 -0.00084 -0.00084 2.11304 A7 2.09918 -0.00009 0.00000 0.00103 0.00103 2.10021 A8 2.10900 0.00007 0.00000 -0.00131 -0.00131 2.10769 A9 1.59913 0.00005 0.00000 0.00189 0.00190 1.60103 A10 1.43065 0.00003 0.00000 0.00174 0.00174 1.43239 A11 2.01996 0.00001 0.00000 0.00007 0.00007 2.02003 A12 1.73428 -0.00012 0.00000 -0.00517 -0.00517 1.72911 A13 2.19590 -0.00004 0.00000 -0.00519 -0.00519 2.19072 A14 1.69218 0.00007 0.00000 0.00375 0.00375 1.69593 A15 1.40609 0.00005 0.00000 0.00321 0.00322 1.40931 A16 1.98390 0.00016 0.00000 0.00050 0.00049 1.98439 A17 1.87067 -0.00015 0.00000 -0.00045 -0.00045 1.87022 A18 1.92504 0.00002 0.00000 0.00197 0.00197 1.92701 A19 1.90441 -0.00004 0.00000 -0.00137 -0.00137 1.90304 A20 1.91976 0.00005 0.00000 0.00052 0.00052 1.92028 A21 1.85485 -0.00006 0.00000 -0.00137 -0.00137 1.85348 A22 1.98398 0.00009 0.00000 0.00055 0.00055 1.98453 A23 1.91913 0.00001 0.00000 0.00131 0.00131 1.92044 A24 1.90486 -0.00015 0.00000 -0.00169 -0.00169 1.90318 A25 1.92811 0.00001 0.00000 -0.00107 -0.00107 1.92704 A26 1.86924 0.00004 0.00000 0.00078 0.00078 1.87002 A27 1.85312 0.00000 0.00000 0.00005 0.00005 1.85317 A28 2.09984 0.00005 0.00000 0.00107 0.00106 2.10091 A29 2.10557 0.00024 0.00000 0.00486 0.00486 2.11044 A30 1.59788 0.00019 0.00000 0.00153 0.00153 1.59941 A31 1.42730 0.00008 0.00000 0.00116 0.00116 1.42846 A32 2.02234 -0.00027 0.00000 -0.00539 -0.00540 2.01694 A33 1.73309 -0.00018 0.00000 -0.00437 -0.00437 1.72873 A34 2.19489 -0.00007 0.00000 -0.00380 -0.00380 2.19109 A35 1.69555 -0.00003 0.00000 0.00164 0.00162 1.69718 A36 1.41021 0.00004 0.00000 0.00309 0.00308 1.41329 A37 1.87091 0.00007 0.00000 0.00223 0.00222 1.87313 A38 1.87587 -0.00003 0.00000 -0.00089 -0.00089 1.87498 A39 1.72554 0.00001 0.00000 0.00323 0.00323 1.72877 A40 1.87051 0.00002 0.00000 -0.00013 -0.00014 1.87038 A41 2.21660 -0.00004 0.00000 -0.00129 -0.00129 2.21531 A42 2.10618 0.00007 0.00000 0.00038 0.00038 2.10656 A43 1.87512 -0.00006 0.00000 0.00081 0.00081 1.87593 A44 1.72531 0.00012 0.00000 0.00056 0.00056 1.72587 A45 1.87117 -0.00011 0.00000 -0.00030 -0.00030 1.87087 A46 2.21538 0.00010 0.00000 0.00052 0.00052 2.21589 A47 2.10658 0.00004 0.00000 0.00018 0.00018 2.10675 A48 1.90086 -0.00006 0.00000 0.00016 0.00016 1.90101 A49 2.35430 0.00004 0.00000 -0.00013 -0.00013 2.35416 A50 2.02799 0.00003 0.00000 -0.00003 -0.00003 2.02797 A51 1.62167 -0.00010 0.00000 0.00010 0.00010 1.62177 A52 1.52822 -0.00006 0.00000 0.00326 0.00326 1.53148 A53 1.56305 -0.00022 0.00000 -0.00370 -0.00370 1.55935 A54 1.90059 0.00002 0.00000 0.00019 0.00019 1.90078 A55 2.35416 0.00002 0.00000 0.00022 0.00022 2.35438 A56 2.02838 -0.00003 0.00000 -0.00039 -0.00039 2.02799 A57 1.88155 0.00014 0.00000 0.00010 0.00010 1.88165 D1 0.00110 -0.00004 0.00000 -0.00074 -0.00074 0.00036 D2 -2.96110 -0.00005 0.00000 -0.00130 -0.00130 -2.96240 D3 2.96152 0.00012 0.00000 0.00221 0.00221 2.96373 D4 -0.56832 0.00012 0.00000 0.00316 0.00316 -0.56516 D5 2.93920 0.00014 0.00000 0.00258 0.00258 2.94178 D6 2.75680 -0.00004 0.00000 0.00015 0.00015 2.75695 D7 0.57010 -0.00009 0.00000 -0.00363 -0.00363 0.56647 D8 -2.93670 -0.00010 0.00000 -0.00427 -0.00427 -2.94098 D9 -2.75332 -0.00007 0.00000 -0.00293 -0.00293 -2.75625 D10 -0.54997 0.00015 0.00000 0.00557 0.00557 -0.54440 D11 1.55574 0.00009 0.00000 0.00384 0.00384 1.55958 D12 2.93899 0.00014 0.00000 0.00647 0.00647 2.94546 D13 1.03849 -0.00009 0.00000 -0.00153 -0.00153 1.03696 D14 2.98014 -0.00007 0.00000 -0.00065 -0.00065 2.97949 D15 -1.07428 0.00001 0.00000 -0.00230 -0.00230 -1.07658 D16 0.00641 -0.00004 0.00000 -0.00291 -0.00291 0.00350 D17 -2.16543 -0.00012 0.00000 -0.00292 -0.00293 -2.16836 D18 -2.08022 0.00007 0.00000 -0.00170 -0.00170 -2.08192 D19 0.53961 0.00006 0.00000 -0.00067 -0.00067 0.53894 D20 -2.95119 0.00015 0.00000 0.00188 0.00187 -2.94932 D21 2.70662 0.00014 0.00000 0.00063 0.00063 2.70725 D22 1.46170 -0.00001 0.00000 -0.00394 -0.00395 1.45775 D23 -0.74209 -0.00014 0.00000 -0.00483 -0.00483 -0.74693 D24 -1.04298 -0.00016 0.00000 0.00001 0.00001 -1.04297 D25 -2.98503 -0.00007 0.00000 -0.00012 -0.00012 -2.98516 D26 1.07005 -0.00010 0.00000 0.00085 0.00085 1.07090 D27 0.05936 0.00006 0.00000 0.00326 0.00326 0.06262 D28 -1.83969 0.00004 0.00000 0.00295 0.00295 -1.83674 D29 0.00336 -0.00004 0.00000 0.00014 0.00014 0.00349 D30 1.84355 0.00002 0.00000 0.00098 0.00098 1.84453 D31 -1.83714 -0.00005 0.00000 -0.00308 -0.00308 -1.84022 D32 -1.94072 0.00002 0.00000 0.00145 0.00146 -1.93926 D33 1.21115 -0.00001 0.00000 0.00170 0.00170 1.21285 D34 0.00521 0.00000 0.00000 0.00172 0.00172 0.00693 D35 0.39166 0.00002 0.00000 -0.00042 -0.00042 0.39124 D36 1.93484 -0.00007 0.00000 0.00308 0.00308 1.93791 D37 -1.55354 0.00008 0.00000 -0.00143 -0.00143 -1.55497 D38 -0.01168 -0.00001 0.00000 -0.00042 -0.00042 -0.01210 D39 3.12180 0.00001 0.00000 -0.00061 -0.00061 3.12119 D40 1.62359 -0.00010 0.00000 0.00025 0.00025 1.62383 D41 0.01357 0.00002 0.00000 -0.00097 -0.00097 0.01260 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.013309 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-1.041532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147320 -0.458778 0.023870 2 6 0 0.151885 -0.430460 1.430832 3 6 0 0.922566 0.528010 2.064595 4 6 0 1.127167 1.863137 1.438175 5 6 0 1.124915 1.831702 -0.083089 6 6 0 0.913846 0.472722 -0.653380 7 1 0 -0.315672 -1.304577 -0.504634 8 1 0 -0.306665 -1.254527 1.996056 9 1 0 1.108391 0.474866 3.149840 10 1 0 0.290211 2.528590 1.793219 11 1 0 2.078841 2.329809 1.812054 12 1 0 2.076807 2.279336 -0.478827 13 1 0 0.289174 2.484802 -0.463049 14 1 0 1.093352 0.378445 -1.736913 15 6 0 2.785869 -0.447268 1.418889 16 6 0 2.779365 -0.478914 0.020584 17 6 0 3.756007 0.605327 1.830226 18 1 0 2.532349 -1.266507 2.094825 19 6 0 3.746051 0.552758 -0.447603 20 1 0 2.516613 -1.326678 -0.615875 21 8 0 4.308826 1.194222 0.674695 22 8 0 4.158185 1.035342 2.898886 23 8 0 4.139195 0.932542 -1.538418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407253 0.000000 3 C 2.395687 1.383572 0.000000 4 C 2.889922 2.492352 1.488901 0.000000 5 C 2.492675 2.890695 2.520536 1.521590 0.000000 6 C 1.383446 2.395884 2.718551 2.520588 1.488828 7 H 1.099570 2.174561 3.390066 3.986315 3.476958 8 H 2.174588 1.099469 2.166367 3.476627 3.987113 9 H 3.401034 2.165527 1.102321 2.203961 3.506152 10 H 3.474965 2.984365 2.115617 1.126667 2.168620 11 H 3.834657 3.387857 2.155743 1.123945 2.179370 12 H 3.387166 3.833421 3.296727 2.179435 1.123870 13 H 2.986951 3.479136 3.258712 2.168721 1.126664 14 H 2.167090 3.402249 3.808281 3.505230 2.201837 15 C 2.984652 2.634065 2.200000 2.844228 3.195060 16 C 2.632123 2.982414 2.939316 3.197581 2.843747 17 C 4.173471 3.771216 2.844168 2.940508 3.476696 18 H 3.260313 2.608922 2.410935 3.492906 4.040182 19 C 3.767805 4.172921 3.779394 3.483074 2.939204 20 H 2.603089 3.253330 3.628467 4.040372 3.492284 21 O 4.524833 4.526754 3.720540 3.339656 3.334353 22 O 5.156079 4.511563 3.379742 3.464966 4.327481 23 O 4.506837 5.154887 4.846860 4.335715 3.465885 6 7 8 9 10 6 C 0.000000 7 H 2.166248 0.000000 8 H 3.390066 2.501207 0.000000 9 H 3.808193 4.306919 2.514835 0.000000 10 H 3.255973 4.510032 3.835280 2.593765 0.000000 11 H 3.299144 4.930466 4.309519 2.484403 1.799740 12 H 2.155644 4.309182 4.928912 4.166673 2.901077 13 H 2.115397 3.837572 4.514953 4.214727 2.256694 14 H 1.102341 2.517226 4.308330 4.887727 4.210700 15 C 2.940263 3.748930 3.247854 2.580785 3.901814 16 C 2.199999 3.246048 3.745349 3.673430 4.287563 17 C 3.776740 5.067334 4.471225 2.961126 3.963842 18 H 3.632781 3.856146 2.840757 2.484570 4.418247 19 C 2.840798 4.466603 5.065792 4.461492 4.568153 20 H 2.410002 2.834555 3.846855 4.405594 5.061985 21 O 3.716213 5.387096 5.389353 4.109331 4.379600 22 O 4.843643 6.088889 5.098381 3.111006 4.291096 23 O 3.376034 5.091096 6.086169 5.601339 5.334965 11 12 13 14 15 11 H 0.000000 12 H 2.291438 0.000000 13 H 2.898797 1.799471 0.000000 14 H 4.168235 2.482609 2.589627 0.000000 15 C 2.892511 3.396831 4.286281 3.674983 0.000000 16 C 3.404265 2.889799 3.901097 2.581957 1.398678 17 C 2.405630 3.309644 4.561849 4.457094 1.489403 18 H 3.635810 4.405020 5.064274 4.411213 1.091931 19 C 3.323183 2.401754 3.960180 2.954576 2.325036 20 H 4.410939 3.635319 4.417263 2.487940 2.232964 21 O 2.748814 2.736786 4.372375 4.101295 2.359600 22 O 2.679649 4.157957 5.326611 5.596012 2.504351 23 O 4.174096 2.681423 4.288192 3.102190 3.532850 16 17 18 19 20 16 C 0.000000 17 C 2.324696 0.000000 18 H 2.232441 2.251913 0.000000 19 C 1.489305 2.278457 3.353615 0.000000 20 H 1.092165 3.354423 2.711413 2.252135 0.000000 21 O 2.359343 1.409844 3.350795 1.409874 3.351498 22 O 3.532526 1.220121 2.930592 3.406131 4.541745 23 O 2.504363 3.406122 4.540729 1.220113 2.930518 21 22 23 21 O 0.000000 22 O 2.234941 0.000000 23 O 2.234977 4.438535 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 2.294841 -0.708521 -0.663531 2 6 0 2.297833 0.698723 -0.667637 3 6 0 1.387757 1.358435 0.139093 4 6 0 0.964557 0.764359 1.437092 5 6 0 0.958806 -0.757217 1.440292 6 6 0 1.381975 -1.360100 0.146433 7 1 0 2.883972 -1.258875 -1.411254 8 1 0 2.888453 1.242316 -1.418974 9 1 0 1.222295 2.443035 0.032434 10 1 0 1.685891 1.130762 2.221187 11 1 0 -0.046817 1.153660 1.735116 12 1 0 -0.056310 -1.137758 1.736623 13 1 0 1.674630 -1.125892 2.228357 14 1 0 1.210785 -2.444652 0.048474 15 6 0 -0.298763 0.699217 -1.110341 16 6 0 -0.299228 -0.699460 -1.109397 17 6 0 -1.422794 1.139735 -0.238091 18 1 0 0.089703 1.354601 -1.892569 19 6 0 -1.424018 -1.138722 -0.237660 20 1 0 0.091697 -1.356810 -1.889071 21 8 0 -2.073472 0.000973 0.279110 22 8 0 -1.880035 2.220088 0.097263 23 8 0 -1.882755 -2.218446 0.097648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171453 0.8822220 0.6765801 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 424.8325463823 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= 12.496692 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.405958 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.291995 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.330D-02 DiagD=F ESCF= -1.427168 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.389019 Diff= 0.381D-01 RMSDP= 0.126D-03. It= 6 PL= 0.656D-03 DiagD=F ESCF= -1.389404 Diff=-0.385D-03 RMSDP= 0.130D-03. It= 7 PL= 0.644D-04 DiagD=F ESCF= -1.389657 Diff=-0.253D-03 RMSDP= 0.216D-04. It= 8 PL= 0.358D-04 DiagD=F ESCF= -1.389551 Diff= 0.106D-03 RMSDP= 0.158D-04. It= 9 PL= 0.270D-04 DiagD=F ESCF= -1.389555 Diff=-0.392D-05 RMSDP= 0.305D-04. It= 10 PL= 0.890D-05 DiagD=F ESCF= -1.389565 Diff=-0.941D-05 RMSDP= 0.397D-05. It= 11 PL= 0.828D-05 DiagD=F ESCF= -1.389560 Diff= 0.491D-05 RMSDP= 0.295D-05. 3-point extrapolation. It= 12 PL= 0.572D-05 DiagD=F ESCF= -1.389560 Diff=-0.136D-06 RMSDP= 0.719D-05. It= 13 PL= 0.218D-04 DiagD=F ESCF= -1.389560 Diff=-0.681D-07 RMSDP= 0.347D-05. It= 14 PL= 0.624D-05 DiagD=F ESCF= -1.389560 Diff= 0.134D-06 RMSDP= 0.259D-05. It= 15 PL= 0.473D-05 DiagD=F ESCF= -1.389560 Diff=-0.104D-06 RMSDP= 0.745D-05. It= 16 PL= 0.517D-06 DiagD=F ESCF= -1.389560 Diff=-0.497D-06 RMSDP= 0.720D-07. It= 17 PL= 0.382D-06 DiagD=F ESCF= -1.389560 Diff= 0.366D-06 RMSDP= 0.527D-07. Energy= -0.051066389292 NIter= 18. Dipole moment= 1.986497 -0.001674 -0.728993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082618 -0.000053087 -0.000141818 2 6 0.000132411 0.000047630 -0.000011409 3 6 -0.007954546 0.004284458 0.002922728 4 6 -0.000085456 0.000119453 0.000062946 5 6 -0.000247156 0.000190861 0.000095233 6 6 -0.007830916 0.004404068 -0.003048390 7 1 -0.000026587 -0.000020812 -0.000008158 8 1 -0.000066341 -0.000049442 0.000025457 9 1 -0.000008415 0.000035071 0.000019290 10 1 0.000086213 -0.000108293 0.000091169 11 1 -0.000008746 -0.000061974 0.000064911 12 1 0.000025689 -0.000014909 -0.000068277 13 1 0.000067664 -0.000085334 -0.000053324 14 1 -0.000109358 -0.000281610 -0.000015794 15 6 0.008089873 -0.004175765 -0.002956382 16 6 0.008060736 -0.004196025 0.002799099 17 6 -0.000065140 -0.000031534 0.000162765 18 1 -0.000085862 -0.000021691 0.000079681 19 6 -0.000028639 -0.000051368 -0.000062826 20 1 0.000094730 0.000021139 0.000066260 21 8 0.000035511 0.000023489 -0.000002836 22 8 0.000006719 0.000013885 0.000021214 23 8 0.000000236 0.000011791 -0.000041538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008089873 RMS 0.002292511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009532467 RMS 0.001190857 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5825037E-05 0.2309868E-04 0.2521805 Update second derivatives using D2CorL and points 17 18 Trust test= 7.22D-01 RLast= 2.81D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 4.16508266D-07. Quartic linear search produced a step of -0.21793. Iteration 1 RMS(Cart)= 0.00200565 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65932 0.00010 0.00000 -0.00010 -0.00010 2.65922 R2 2.61433 0.00005 0.00016 0.00023 0.00040 2.61473 R3 2.07789 0.00003 0.00003 0.00000 0.00003 2.07791 R4 5.64452 0.00000 -0.00035 -0.00094 -0.00129 5.64322 R5 2.61457 0.00008 -0.00036 0.00048 0.00013 2.61470 R6 2.07770 0.00008 0.00006 0.00010 0.00017 2.07786 R7 5.63963 -0.00005 -0.00096 0.00085 -0.00011 5.63952 R8 2.81362 -0.00003 0.00032 -0.00039 -0.00007 2.81355 R9 2.08308 0.00002 0.00004 0.00000 0.00005 2.08313 R10 4.15740 0.00953 0.00000 0.00000 0.00000 4.15740 R11 4.55601 -0.00008 -0.00016 -0.00191 -0.00208 4.55393 R12 2.87539 0.00023 0.00023 -0.00004 0.00018 2.87557 R13 2.12909 -0.00007 -0.00020 -0.00010 -0.00030 2.12880 R14 2.12395 -0.00001 0.00004 -0.00005 -0.00001 2.12394 R15 2.81348 0.00014 0.00003 0.00010 0.00013 2.81361 R16 2.12381 0.00004 0.00002 0.00018 0.00019 2.12400 R17 2.12909 -0.00008 -0.00006 -0.00016 -0.00022 2.12887 R18 2.08312 0.00002 0.00002 -0.00006 -0.00004 2.08309 R19 4.15740 0.00949 0.00000 0.00000 0.00000 4.15740 R20 4.55424 0.00009 0.00070 0.00292 0.00362 4.55786 R21 4.53866 0.00003 0.00321 -0.00283 0.00038 4.53904 R22 2.64312 0.00005 -0.00028 0.00045 0.00017 2.64328 R23 2.81456 -0.00001 0.00002 -0.00028 -0.00027 2.81430 R24 2.06345 0.00011 -0.00010 0.00044 0.00033 2.06378 R25 2.81438 -0.00002 0.00001 -0.00001 0.00001 2.81439 R26 2.06389 -0.00012 -0.00028 -0.00009 -0.00037 2.06352 R27 2.66422 0.00010 0.00004 0.00025 0.00029 2.66450 R28 2.30569 0.00003 -0.00001 0.00002 0.00001 2.30570 R29 2.66428 0.00009 -0.00002 0.00021 0.00019 2.66446 R30 2.30568 0.00004 0.00000 0.00002 0.00003 2.30571 A1 2.06473 -0.00001 0.00007 -0.00014 -0.00007 2.06466 A2 2.09138 -0.00001 -0.00011 0.00019 0.00008 2.09146 A3 2.11289 0.00001 -0.00006 0.00014 0.00008 2.11297 A4 2.06430 0.00006 -0.00012 0.00031 0.00019 2.06449 A5 2.09156 -0.00005 -0.00008 0.00012 0.00004 2.09160 A6 2.11304 0.00000 0.00018 -0.00010 0.00008 2.11311 A7 2.10021 -0.00001 -0.00022 0.00017 -0.00005 2.10016 A8 2.10769 0.00003 0.00028 -0.00012 0.00017 2.10786 A9 1.60103 -0.00005 -0.00041 -0.00102 -0.00143 1.59960 A10 1.43239 -0.00005 -0.00038 -0.00198 -0.00236 1.43003 A11 2.02003 -0.00003 -0.00002 -0.00026 -0.00028 2.01975 A12 1.72911 0.00003 0.00113 -0.00037 0.00076 1.72987 A13 2.19072 0.00006 0.00113 0.00014 0.00127 2.19198 A14 1.69593 0.00003 -0.00082 0.00203 0.00121 1.69714 A15 1.40931 0.00001 -0.00070 0.00251 0.00181 1.41111 A16 1.98439 -0.00003 -0.00011 0.00014 0.00003 1.98443 A17 1.87022 -0.00008 0.00010 -0.00054 -0.00044 1.86978 A18 1.92701 -0.00013 -0.00043 -0.00023 -0.00066 1.92635 A19 1.90304 0.00013 0.00030 0.00036 0.00066 1.90370 A20 1.92028 0.00008 -0.00011 0.00032 0.00020 1.92048 A21 1.85348 0.00001 0.00030 -0.00008 0.00022 1.85370 A22 1.98453 0.00002 -0.00012 0.00017 0.00005 1.98458 A23 1.92044 0.00000 -0.00028 0.00097 0.00069 1.92113 A24 1.90318 0.00014 0.00037 0.00043 0.00080 1.90397 A25 1.92704 -0.00007 0.00023 -0.00116 -0.00092 1.92612 A26 1.87002 -0.00007 -0.00017 -0.00041 -0.00058 1.86944 A27 1.85317 -0.00002 -0.00001 -0.00004 -0.00005 1.85312 A28 2.10091 -0.00006 -0.00023 -0.00018 -0.00041 2.10050 A29 2.11044 -0.00027 -0.00106 -0.00201 -0.00307 2.10736 A30 1.59941 0.00000 -0.00033 0.00094 0.00061 1.60002 A31 1.42846 0.00002 -0.00025 0.00201 0.00176 1.43022 A32 2.01694 0.00032 0.00118 0.00192 0.00310 2.02004 A33 1.72873 0.00001 0.00095 -0.00049 0.00046 1.72919 A34 2.19109 -0.00002 0.00083 -0.00101 -0.00018 2.19091 A35 1.69718 0.00002 -0.00035 0.00015 -0.00020 1.69698 A36 1.41329 -0.00006 -0.00067 -0.00126 -0.00192 1.41137 A37 1.87313 0.00001 -0.00048 0.00077 0.00028 1.87342 A38 1.87498 0.00005 0.00019 0.00105 0.00124 1.87623 A39 1.72877 -0.00007 -0.00070 -0.00161 -0.00231 1.72646 A40 1.87038 0.00005 0.00003 0.00047 0.00050 1.87088 A41 2.21531 0.00001 0.00028 0.00002 0.00030 2.21561 A42 2.10656 -0.00003 -0.00008 0.00024 0.00016 2.10672 A43 1.87593 0.00001 -0.00018 -0.00100 -0.00117 1.87476 A44 1.72587 -0.00001 -0.00012 0.00104 0.00092 1.72679 A45 1.87087 0.00001 0.00006 -0.00039 -0.00033 1.87054 A46 2.21589 -0.00003 -0.00011 -0.00013 -0.00025 2.21565 A47 2.10675 -0.00001 -0.00004 -0.00022 -0.00026 2.10649 A48 1.90101 -0.00006 -0.00003 -0.00032 -0.00035 1.90066 A49 2.35416 0.00003 0.00003 0.00032 0.00035 2.35451 A50 2.02797 0.00003 0.00001 0.00000 0.00001 2.02797 A51 1.62177 0.00002 -0.00002 -0.00004 -0.00007 1.62170 A52 1.53148 -0.00002 -0.00071 0.00248 0.00177 1.53325 A53 1.55935 -0.00002 0.00081 -0.00227 -0.00146 1.55789 A54 1.90078 -0.00003 -0.00004 0.00010 0.00006 1.90084 A55 2.35438 0.00000 -0.00005 0.00000 -0.00004 2.35434 A56 2.02799 0.00003 0.00008 -0.00010 -0.00002 2.02797 A57 1.88165 0.00003 -0.00002 0.00014 0.00012 1.88177 D1 0.00036 0.00001 0.00016 0.00056 0.00072 0.00108 D2 -2.96240 -0.00001 0.00028 -0.00147 -0.00119 -2.96359 D3 2.96373 0.00000 -0.00048 0.00177 0.00129 2.96502 D4 -0.56516 -0.00002 -0.00069 -0.00021 -0.00090 -0.56606 D5 2.94178 -0.00003 -0.00056 0.00026 -0.00030 2.94148 D6 2.75695 -0.00002 -0.00003 -0.00144 -0.00148 2.75547 D7 0.56647 0.00003 0.00079 -0.00121 -0.00042 0.56605 D8 -2.94098 0.00001 0.00093 -0.00193 -0.00100 -2.94197 D9 -2.75625 0.00005 0.00064 0.00087 0.00151 -2.75474 D10 -0.54440 0.00001 -0.00121 0.00159 0.00038 -0.54402 D11 1.55958 0.00011 -0.00084 0.00176 0.00092 1.56051 D12 2.94546 0.00002 -0.00141 0.00225 0.00084 2.94630 D13 1.03696 -0.00002 0.00033 0.00207 0.00241 1.03936 D14 2.97949 0.00003 0.00014 0.00225 0.00239 2.98188 D15 -1.07658 0.00000 0.00050 0.00215 0.00266 -1.07393 D16 0.00350 -0.00004 0.00063 -0.00119 -0.00055 0.00295 D17 -2.16836 0.00004 0.00064 -0.00055 0.00009 -2.16827 D18 -2.08192 -0.00002 0.00037 -0.00085 -0.00048 -2.08240 D19 0.53894 0.00005 0.00015 0.00067 0.00082 0.53976 D20 -2.94932 -0.00006 -0.00041 -0.00055 -0.00095 -2.95027 D21 2.70725 0.00001 -0.00014 0.00118 0.00104 2.70829 D22 1.45775 -0.00002 0.00086 -0.00290 -0.00204 1.45571 D23 -0.74693 0.00000 0.00105 -0.00299 -0.00194 -0.74886 D24 -1.04297 0.00003 0.00000 0.00224 0.00224 -1.04074 D25 -2.98516 0.00002 0.00003 0.00254 0.00256 -2.98259 D26 1.07090 -0.00004 -0.00018 0.00218 0.00200 1.07290 D27 0.06262 0.00001 -0.00071 0.00459 0.00388 0.06650 D28 -1.83674 0.00004 -0.00064 0.00438 0.00374 -1.83300 D29 0.00349 -0.00003 -0.00003 -0.00255 -0.00258 0.00091 D30 1.84453 -0.00004 -0.00021 -0.00195 -0.00216 1.84237 D31 -1.84022 0.00000 0.00067 -0.00137 -0.00070 -1.84092 D32 -1.93926 -0.00004 -0.00032 -0.00021 -0.00053 -1.93979 D33 1.21285 -0.00002 -0.00037 -0.00026 -0.00063 1.21222 D34 0.00693 0.00000 -0.00037 0.00043 0.00006 0.00698 D35 0.39124 0.00002 0.00009 -0.00254 -0.00245 0.38879 D36 1.93791 0.00001 -0.00067 0.00007 -0.00060 1.93731 D37 -1.55497 0.00002 0.00031 -0.00176 -0.00144 -1.55641 D38 -0.01210 0.00000 0.00009 0.00011 0.00020 -0.01190 D39 3.12119 -0.00001 0.00013 0.00015 0.00028 3.12147 D40 1.62383 0.00001 -0.00005 0.00022 0.00016 1.62400 D41 0.01260 -0.00001 0.00021 -0.00058 -0.00037 0.01223 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006927 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy=-2.359561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147353 -0.458824 0.024880 2 6 0 0.153093 -0.430026 1.431772 3 6 0 0.923853 0.528952 2.064822 4 6 0 1.127799 1.863807 1.437697 5 6 0 1.124349 1.831781 -0.083649 6 6 0 0.913723 0.472406 -0.653346 7 1 0 -0.316780 -1.304385 -0.503035 8 1 0 -0.306240 -1.253268 1.997734 9 1 0 1.109820 0.476770 3.150113 10 1 0 0.291308 2.529011 1.793805 11 1 0 2.079956 2.330045 1.810869 12 1 0 2.075764 2.279196 -0.481070 13 1 0 0.288089 2.483790 -0.463994 14 1 0 1.090722 0.374780 -1.736975 15 6 0 2.785437 -0.448384 1.417270 16 6 0 2.780216 -0.478577 0.018840 17 6 0 3.754697 0.603777 1.831266 18 1 0 2.529612 -1.267735 2.092485 19 6 0 3.746885 0.554207 -0.446936 20 1 0 2.520167 -1.326334 -0.618403 21 8 0 4.308543 1.194257 0.676852 22 8 0 4.155647 1.032689 2.900836 23 8 0 4.140588 0.935969 -1.536874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407199 0.000000 3 C 2.395833 1.383641 0.000000 4 C 2.889972 2.492339 1.488864 0.000000 5 C 2.492623 2.890608 2.520613 1.521687 0.000000 6 C 1.383655 2.395967 2.718775 2.520770 1.488898 7 H 1.099585 2.174571 3.390307 3.986312 3.476820 8 H 2.174636 1.099557 2.166549 3.476530 3.987012 9 H 3.401288 2.165710 1.102345 2.203761 3.506206 10 H 3.475195 2.984304 2.115136 1.126511 2.169083 11 H 3.834384 3.387404 2.155227 1.123939 2.179599 12 H 3.386961 3.833472 3.297244 2.180104 1.123973 13 H 2.986266 3.478862 3.258911 2.169314 1.126547 14 H 2.165403 3.401150 3.808579 3.506725 2.203967 15 C 2.983009 2.632447 2.200000 2.845067 3.195485 16 C 2.632943 2.983371 2.940619 3.198499 2.844320 17 C 4.171940 3.768275 2.841448 2.939926 3.477589 18 H 3.256453 2.605021 2.409836 3.492904 4.039471 19 C 3.769014 4.172960 3.778766 3.482313 2.939705 20 H 2.607034 3.257241 3.631804 4.042676 3.493989 21 O 4.524737 4.525037 3.718228 3.338311 3.335250 22 O 5.153848 4.507562 3.375969 3.464015 4.328333 23 O 4.508930 5.155475 4.846160 4.334266 3.465840 6 7 8 9 10 6 C 0.000000 7 H 2.166499 0.000000 8 H 3.390352 2.501313 0.000000 9 H 3.808513 4.307341 2.515201 0.000000 10 H 3.256620 4.510008 3.834616 2.592532 0.000000 11 H 3.298981 4.930271 4.309173 2.483820 1.799761 12 H 2.155112 4.308921 4.929169 4.167406 2.902025 13 H 2.114933 3.836361 4.514304 4.214872 2.258255 14 H 1.102321 2.514611 4.306982 4.888190 4.212622 15 C 2.939152 3.747540 3.247035 2.581927 3.902222 16 C 2.199999 3.247413 3.747316 3.675294 4.288444 17 C 3.776465 5.066258 4.468505 2.958186 3.962700 18 H 3.630258 3.852273 2.837471 2.485495 4.417521 19 C 2.841848 4.468879 5.066675 4.460815 4.567470 20 H 2.411917 2.839376 3.852024 4.409306 5.064607 21 O 3.716893 5.387853 5.388073 4.106536 4.378051 22 O 4.843159 6.086941 5.094077 3.106163 4.289244 23 O 3.377599 5.094717 6.087733 5.600382 5.333682 11 12 13 14 15 11 H 0.000000 12 H 2.292507 0.000000 13 H 2.899902 1.799426 0.000000 14 H 4.169993 2.484835 2.590874 0.000000 15 C 2.893491 3.398090 4.286437 3.674087 0.000000 16 C 3.404422 2.889891 3.901211 2.581761 1.398766 17 C 2.405239 3.312513 4.562899 4.458873 1.489262 18 H 3.636691 4.405665 5.062999 4.408290 1.092108 19 C 3.321135 2.401956 3.960663 2.958309 2.324830 20 H 4.411831 3.635408 4.418491 2.487630 2.232740 21 O 2.746382 2.739193 4.373612 4.105177 2.359310 22 O 2.679488 4.161367 5.327831 5.597847 2.504400 23 O 4.170976 2.680015 4.288190 3.107516 3.532681 16 17 18 19 20 16 C 0.000000 17 C 2.325079 0.000000 18 H 2.232841 2.252027 0.000000 19 C 1.489309 2.278755 3.354085 0.000000 20 H 1.091968 3.354143 2.711538 2.251815 0.000000 21 O 2.359479 1.409995 3.351122 1.409973 3.351023 22 O 3.532936 1.220125 2.930763 3.406406 4.541456 23 O 2.504357 3.406411 4.541345 1.220128 2.930422 21 22 23 21 O 0.000000 22 O 2.235081 0.000000 23 O 2.235063 4.438789 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 2.294738 -0.707580 -0.664472 2 6 0 2.296694 0.699616 -0.666895 3 6 0 1.386572 1.357954 0.141022 4 6 0 0.964011 0.761934 1.438296 5 6 0 0.959319 -0.759745 1.439597 6 6 0 1.381992 -1.360814 0.144652 7 1 0 2.884859 -1.256685 -1.412354 8 1 0 2.888014 1.244622 -1.416784 9 1 0 1.220966 2.442753 0.036374 10 1 0 1.685012 1.128515 2.222389 11 1 0 -0.047710 1.150370 1.736248 12 1 0 -0.055351 -1.142124 1.735477 13 1 0 1.675800 -1.129718 2.226289 14 1 0 1.213659 -2.445427 0.042723 15 6 0 -0.298068 0.698321 -1.110726 16 6 0 -0.300236 -0.700443 -1.109945 17 6 0 -1.421050 1.140776 -0.238346 18 1 0 0.092754 1.353691 -1.892037 19 6 0 -1.425205 -1.137975 -0.237561 20 1 0 0.087895 -1.357842 -1.890698 21 8 0 -2.073135 0.002750 0.279116 22 8 0 -1.876727 2.221739 0.097186 23 8 0 -1.884951 -2.217043 0.098530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168796 0.8824695 0.6767271 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 424.8356998115 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= 12.495926 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.406077 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.292081 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.336D-02 DiagD=F ESCF= -1.427234 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.389072 Diff= 0.382D-01 RMSDP= 0.125D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.389455 Diff=-0.383D-03 RMSDP= 0.129D-03. It= 7 PL= 0.536D-04 DiagD=F ESCF= -1.389706 Diff=-0.251D-03 RMSDP= 0.212D-04. It= 8 PL= 0.355D-04 DiagD=F ESCF= -1.389600 Diff= 0.105D-03 RMSDP= 0.155D-04. It= 9 PL= 0.267D-04 DiagD=F ESCF= -1.389604 Diff=-0.377D-05 RMSDP= 0.290D-04. It= 10 PL= 0.898D-05 DiagD=F ESCF= -1.389613 Diff=-0.862D-05 RMSDP= 0.410D-05. It= 11 PL= 0.838D-05 DiagD=F ESCF= -1.389608 Diff= 0.433D-05 RMSDP= 0.305D-05. 3-point extrapolation. It= 12 PL= 0.585D-05 DiagD=F ESCF= -1.389608 Diff=-0.145D-06 RMSDP= 0.756D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.389608 Diff=-0.702D-07 RMSDP= 0.358D-05. It= 14 PL= 0.635D-05 DiagD=F ESCF= -1.389608 Diff= 0.138D-06 RMSDP= 0.267D-05. It= 15 PL= 0.482D-05 DiagD=F ESCF= -1.389608 Diff=-0.111D-06 RMSDP= 0.780D-05. It= 16 PL= 0.515D-06 DiagD=F ESCF= -1.389609 Diff=-0.542D-06 RMSDP= 0.584D-07. It= 17 PL= 0.359D-06 DiagD=F ESCF= -1.389609 Diff= 0.403D-06 RMSDP= 0.434D-07. Energy= -0.051068175730 NIter= 18. Dipole moment= 1.987915 -0.002965 -0.728863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006718 0.000007771 -0.000035002 2 6 -0.000071302 0.000092252 0.000015618 3 6 -0.008019685 0.004175965 0.002837925 4 6 0.000024357 0.000042152 -0.000064909 5 6 -0.000092590 0.000030172 -0.000116190 6 6 -0.008006548 0.003988100 -0.002900768 7 1 0.000011365 -0.000017477 0.000001736 8 1 0.000016726 -0.000034091 0.000000269 9 1 0.000020814 -0.000007794 -0.000002457 10 1 0.000029032 -0.000017562 0.000041529 11 1 -0.000001896 0.000004430 0.000017605 12 1 -0.000011911 0.000022456 0.000045527 13 1 0.000019777 -0.000009001 0.000013835 14 1 0.000036986 0.000031649 -0.000018063 15 6 0.007958204 -0.004259992 -0.002737064 16 6 0.008066104 -0.004016868 0.003019486 17 6 0.000031220 -0.000010284 -0.000054040 18 1 0.000052425 0.000000787 -0.000033620 19 6 0.000008757 0.000013781 -0.000015000 20 1 -0.000057759 -0.000026284 -0.000026222 21 8 -0.000010862 -0.000012709 0.000009117 22 8 -0.000002651 0.000000983 -0.000002037 23 8 0.000006153 0.000001563 0.000002728 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066104 RMS 0.002276498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009454324 RMS 0.001181864 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1152634E-05 0.3807776E-05 0.3027052 Update second derivatives using D2CorL and points 18 19 Trust test= 7.57D-01 RLast= 1.37D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 5.96929520D-08. Quartic linear search produced a step of -0.19613. Iteration 1 RMS(Cart)= 0.00051673 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65922 0.00004 0.00002 0.00011 0.00013 2.65935 R2 2.61473 0.00000 -0.00008 0.00010 0.00003 2.61476 R3 2.07791 0.00001 -0.00001 0.00003 0.00002 2.07793 R4 5.64322 0.00000 0.00025 -0.00073 -0.00047 5.64275 R5 2.61470 0.00001 -0.00003 -0.00006 -0.00008 2.61462 R6 2.07786 0.00002 -0.00003 0.00008 0.00004 2.07791 R7 5.63952 -0.00001 0.00002 0.00008 0.00010 5.63962 R8 2.81355 0.00005 0.00001 0.00022 0.00024 2.81378 R9 2.08313 0.00000 -0.00001 -0.00001 -0.00002 2.08311 R10 4.15740 0.00945 0.00000 0.00000 0.00000 4.15740 R11 4.55393 0.00005 0.00041 0.00144 0.00185 4.55578 R12 2.87557 0.00004 -0.00004 0.00015 0.00011 2.87568 R13 2.12880 -0.00001 0.00006 -0.00020 -0.00014 2.12866 R14 2.12394 0.00001 0.00000 0.00002 0.00002 2.12396 R15 2.81361 0.00002 -0.00003 0.00018 0.00015 2.81376 R16 2.12400 -0.00001 -0.00004 0.00004 0.00000 2.12400 R17 2.12887 -0.00003 0.00004 -0.00016 -0.00012 2.12875 R18 2.08309 0.00002 0.00001 0.00003 0.00004 2.08313 R19 4.15740 0.00945 0.00000 0.00000 0.00000 4.15740 R20 4.55786 -0.00005 -0.00071 -0.00103 -0.00174 4.55612 R21 4.53904 0.00002 -0.00008 0.00153 0.00146 4.54050 R22 2.64328 -0.00004 -0.00003 -0.00002 -0.00005 2.64323 R23 2.81430 0.00000 0.00005 0.00002 0.00008 2.81437 R24 2.06378 -0.00005 -0.00007 -0.00005 -0.00012 2.06367 R25 2.81439 0.00002 0.00000 -0.00006 -0.00006 2.81432 R26 2.06352 0.00006 0.00007 0.00014 0.00021 2.06374 R27 2.66450 -0.00003 -0.00006 0.00002 -0.00004 2.66447 R28 2.30570 0.00000 0.00000 0.00000 0.00000 2.30570 R29 2.66446 -0.00002 -0.00004 0.00003 -0.00001 2.66445 R30 2.30571 0.00000 -0.00001 0.00000 0.00000 2.30570 A1 2.06466 0.00000 0.00001 -0.00004 -0.00003 2.06463 A2 2.09146 -0.00001 -0.00002 -0.00009 -0.00011 2.09135 A3 2.11297 0.00000 -0.00002 0.00009 0.00007 2.11304 A4 2.06449 0.00000 -0.00004 0.00004 0.00001 2.06450 A5 2.09160 -0.00001 -0.00001 -0.00016 -0.00016 2.09144 A6 2.11311 0.00000 -0.00002 0.00007 0.00005 2.11317 A7 2.10016 -0.00002 0.00001 -0.00014 -0.00013 2.10003 A8 2.10786 0.00001 -0.00003 0.00018 0.00014 2.10800 A9 1.59960 0.00001 0.00028 0.00006 0.00034 1.59994 A10 1.43003 0.00002 0.00046 -0.00002 0.00044 1.43047 A11 2.01975 0.00001 0.00005 -0.00002 0.00003 2.01978 A12 1.72987 0.00000 -0.00015 0.00043 0.00028 1.73015 A13 2.19198 -0.00001 -0.00025 0.00031 0.00006 2.19205 A14 1.69714 -0.00001 -0.00024 -0.00054 -0.00078 1.69637 A15 1.41111 0.00000 -0.00035 -0.00025 -0.00061 1.41050 A16 1.98443 0.00000 -0.00001 -0.00003 -0.00004 1.98439 A17 1.86978 -0.00003 0.00009 -0.00019 -0.00011 1.86968 A18 1.92635 -0.00001 0.00013 -0.00047 -0.00034 1.92601 A19 1.90370 0.00005 -0.00013 0.00054 0.00041 1.90412 A20 1.92048 0.00002 -0.00004 0.00010 0.00006 1.92053 A21 1.85370 -0.00002 -0.00004 0.00007 0.00003 1.85373 A22 1.98458 0.00000 -0.00001 -0.00003 -0.00004 1.98454 A23 1.92113 -0.00003 -0.00013 -0.00029 -0.00042 1.92071 A24 1.90397 0.00000 -0.00016 0.00041 0.00026 1.90423 A25 1.92612 0.00001 0.00018 -0.00002 0.00017 1.92628 A26 1.86944 0.00002 0.00011 -0.00005 0.00006 1.86950 A27 1.85312 0.00001 0.00001 -0.00001 0.00000 1.85313 A28 2.10050 -0.00001 0.00008 -0.00027 -0.00019 2.10030 A29 2.10736 0.00004 0.00060 -0.00010 0.00050 2.10786 A30 1.60002 0.00000 -0.00012 -0.00002 -0.00014 1.59988 A31 1.43022 -0.00002 -0.00035 0.00005 -0.00029 1.42992 A32 2.02004 -0.00004 -0.00061 0.00025 -0.00035 2.01969 A33 1.72919 0.00000 -0.00009 0.00032 0.00023 1.72942 A34 2.19091 0.00002 0.00004 0.00045 0.00049 2.19140 A35 1.69698 0.00000 0.00004 0.00002 0.00006 1.69704 A36 1.41137 0.00001 0.00038 -0.00019 0.00018 1.41155 A37 1.87342 0.00000 -0.00006 -0.00052 -0.00057 1.87284 A38 1.87623 -0.00001 -0.00024 -0.00041 -0.00065 1.87557 A39 1.72646 0.00001 0.00045 -0.00009 0.00037 1.72683 A40 1.87088 -0.00002 -0.00010 -0.00009 -0.00019 1.87069 A41 2.21561 0.00000 -0.00006 0.00002 -0.00004 2.21557 A42 2.10672 0.00000 -0.00003 -0.00009 -0.00012 2.10660 A43 1.87476 0.00004 0.00023 0.00045 0.00068 1.87544 A44 1.72679 -0.00001 -0.00018 -0.00007 -0.00025 1.72654 A45 1.87054 0.00001 0.00006 0.00013 0.00019 1.87074 A46 2.21565 -0.00002 0.00005 -0.00015 -0.00010 2.21555 A47 2.10649 0.00001 0.00005 0.00013 0.00018 2.10667 A48 1.90066 0.00002 0.00007 0.00002 0.00009 1.90075 A49 2.35451 -0.00001 -0.00007 -0.00001 -0.00007 2.35444 A50 2.02797 -0.00001 0.00000 -0.00001 -0.00001 2.02796 A51 1.62170 0.00000 0.00001 0.00013 0.00014 1.62184 A52 1.53325 0.00002 -0.00035 0.00081 0.00046 1.53372 A53 1.55789 0.00001 0.00029 -0.00072 -0.00044 1.55746 A54 1.90084 -0.00001 -0.00001 -0.00008 -0.00009 1.90075 A55 2.35434 0.00001 0.00001 0.00008 0.00009 2.35443 A56 2.02797 0.00000 0.00000 0.00000 0.00000 2.02797 A57 1.88177 0.00000 -0.00002 0.00002 0.00000 1.88176 D1 0.00108 -0.00002 -0.00014 -0.00024 -0.00038 0.00070 D2 -2.96359 0.00003 0.00023 0.00000 0.00024 -2.96336 D3 2.96502 -0.00003 -0.00025 -0.00052 -0.00077 2.96424 D4 -0.56606 -0.00001 0.00018 -0.00047 -0.00030 -0.56636 D5 2.94148 -0.00001 0.00006 -0.00014 -0.00008 2.94140 D6 2.75547 0.00000 0.00029 -0.00017 0.00012 2.75559 D7 0.56605 0.00003 0.00008 0.00044 0.00053 0.56657 D8 -2.94197 0.00003 0.00020 0.00050 0.00069 -2.94128 D9 -2.75474 -0.00003 -0.00030 0.00017 -0.00013 -2.75487 D10 -0.54402 -0.00001 -0.00007 0.00012 0.00004 -0.54398 D11 1.56051 0.00003 -0.00018 0.00065 0.00047 1.56098 D12 2.94630 0.00000 -0.00017 0.00002 -0.00014 2.94616 D13 1.03936 0.00000 -0.00047 0.00052 0.00005 1.03941 D14 2.98188 -0.00002 -0.00047 0.00026 -0.00020 2.98168 D15 -1.07393 0.00001 -0.00052 0.00059 0.00007 -1.07386 D16 0.00295 -0.00002 0.00011 -0.00076 -0.00065 0.00230 D17 -2.16827 0.00000 -0.00002 -0.00049 -0.00051 -2.16878 D18 -2.08240 -0.00001 0.00009 -0.00088 -0.00078 -2.08318 D19 0.53976 0.00003 -0.00016 0.00097 0.00081 0.54057 D20 -2.95027 0.00004 0.00019 0.00059 0.00078 -2.94950 D21 2.70829 0.00000 -0.00020 0.00055 0.00035 2.70864 D22 1.45571 0.00000 0.00040 -0.00047 -0.00007 1.45564 D23 -0.74886 0.00002 0.00038 -0.00021 0.00017 -0.74869 D24 -1.04074 0.00001 -0.00044 0.00055 0.00011 -1.04063 D25 -2.98259 -0.00001 -0.00050 0.00030 -0.00020 -2.98279 D26 1.07290 0.00000 -0.00039 0.00031 -0.00008 1.07281 D27 0.06650 -0.00003 -0.00076 0.00039 -0.00037 0.06613 D28 -1.83300 -0.00002 -0.00073 0.00044 -0.00030 -1.83330 D29 0.00091 -0.00001 0.00051 -0.00061 -0.00010 0.00081 D30 1.84237 0.00000 0.00042 -0.00045 -0.00002 1.84235 D31 -1.84092 -0.00001 0.00014 -0.00031 -0.00017 -1.84109 D32 -1.93979 0.00002 0.00010 0.00058 0.00068 -1.93911 D33 1.21222 0.00000 0.00012 0.00044 0.00057 1.21279 D34 0.00698 0.00001 -0.00001 0.00008 0.00007 0.00705 D35 0.38879 0.00002 0.00048 -0.00023 0.00025 0.38904 D36 1.93731 0.00004 0.00012 0.00067 0.00078 1.93810 D37 -1.55641 -0.00002 0.00028 -0.00073 -0.00045 -1.55686 D38 -0.01190 -0.00001 -0.00004 0.00003 -0.00001 -0.01191 D39 3.12147 0.00001 -0.00006 0.00014 0.00008 3.12155 D40 1.62400 0.00001 -0.00003 0.00030 0.00027 1.62426 D41 0.01223 0.00001 0.00007 -0.00012 -0.00005 0.01219 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001841 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-3.612494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147344 -0.458803 0.024607 2 6 0 0.152857 -0.429772 1.431565 3 6 0 0.923815 0.529009 2.064575 4 6 0 1.127695 1.863986 1.437391 5 6 0 1.123820 1.831962 -0.084013 6 6 0 0.913807 0.472367 -0.653625 7 1 0 -0.316380 -1.304706 -0.503143 8 1 0 -0.306393 -1.253146 1.997448 9 1 0 1.110198 0.476709 3.149778 10 1 0 0.291611 2.529227 1.794149 11 1 0 2.080176 2.329746 1.810372 12 1 0 2.075071 2.279876 -0.481263 13 1 0 0.287341 2.483575 -0.464367 14 1 0 1.091374 0.375007 -1.737207 15 6 0 2.785568 -0.448539 1.417832 16 6 0 2.780059 -0.478476 0.019426 17 6 0 3.755159 0.603479 1.831564 18 1 0 2.530473 -1.268177 2.092875 19 6 0 3.746620 0.554239 -0.446622 20 1 0 2.519192 -1.326065 -0.617901 21 8 0 4.308712 1.194049 0.677079 22 8 0 4.156446 1.032253 2.901063 23 8 0 4.140035 0.936103 -1.536627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407269 0.000000 3 C 2.395861 1.383597 0.000000 4 C 2.890052 2.492323 1.488990 0.000000 5 C 2.492570 2.890534 2.520738 1.521746 0.000000 6 C 1.383669 2.396021 2.718809 2.520853 1.488980 7 H 1.099595 2.174577 3.390246 3.986431 3.476856 8 H 2.174618 1.099581 2.166562 3.476605 3.986963 9 H 3.401319 2.165749 1.102334 2.203886 3.506323 10 H 3.475690 2.984359 2.115109 1.126436 2.169388 11 H 3.834163 3.387181 2.155098 1.123952 2.179702 12 H 3.387093 3.833537 3.297305 2.179844 1.123972 13 H 2.986015 3.478540 3.258984 2.169509 1.126484 14 H 2.165738 3.401411 3.808588 3.506630 2.203819 15 C 2.983523 2.632814 2.200000 2.845470 3.196502 16 C 2.632794 2.983069 2.939950 3.198135 2.844635 17 C 4.172513 3.768844 2.841892 2.940717 3.478871 18 H 3.257626 2.606399 2.410815 3.493979 4.040838 19 C 3.768700 4.172649 3.778224 3.481912 2.939922 20 H 2.605883 3.256254 3.630731 4.041895 3.493599 21 O 4.524889 4.525171 3.718192 3.338526 3.336125 22 O 5.154624 4.508400 3.376814 3.465177 4.329785 23 O 4.508303 5.154936 4.845457 4.333583 3.465574 6 7 8 9 10 6 C 0.000000 7 H 2.166562 0.000000 8 H 3.390350 2.501143 0.000000 9 H 3.808472 4.307249 2.515351 0.000000 10 H 3.257207 4.510681 3.834747 2.592420 0.000000 11 H 3.298720 4.930017 4.309040 2.483669 1.799728 12 H 2.155303 4.309146 4.929262 4.167355 2.901794 13 H 2.115003 3.836282 4.513994 4.215050 2.258982 14 H 1.102342 2.515178 4.307236 4.888079 4.213165 15 C 2.939811 3.747699 3.247087 2.581199 3.902374 16 C 2.199999 3.247102 3.746849 3.674224 4.288158 17 C 3.777119 5.066503 4.468867 2.957968 3.963088 18 H 3.631303 3.852949 2.838511 2.485730 4.418373 19 C 2.841546 4.468427 5.066264 4.459913 4.567135 20 H 2.410995 2.837974 3.850883 4.408023 5.063929 21 O 3.717119 5.387779 5.388073 4.106009 4.378087 22 O 4.843964 6.087378 5.094752 3.106464 4.289889 23 O 3.376876 5.094011 6.087136 5.599406 5.333149 11 12 13 14 15 11 H 0.000000 12 H 2.292184 0.000000 13 H 2.900407 1.799377 0.000000 14 H 4.169419 2.484669 2.590878 0.000000 15 C 2.893187 3.399355 4.287319 3.674615 0.000000 16 C 3.403445 2.890710 3.901468 2.581831 1.398738 17 C 2.405414 3.313936 4.564189 4.459156 1.489302 18 H 3.636980 4.407069 5.064264 4.409148 1.092045 19 C 3.320163 2.402728 3.960968 2.957713 2.324945 20 H 4.410692 3.635756 4.417929 2.486998 2.232760 21 O 2.746003 2.740425 4.374608 4.104981 2.359402 22 O 2.680298 4.162790 5.329393 5.598231 2.504401 23 O 4.169852 2.680223 4.288084 3.106347 3.532796 16 17 18 19 20 16 C 0.000000 17 C 2.324928 0.000000 18 H 2.232737 2.251940 0.000000 19 C 1.489275 2.278734 3.353991 0.000000 20 H 1.092082 3.354196 2.711418 2.251990 0.000000 21 O 2.359370 1.409975 3.350995 1.409967 3.351168 22 O 3.532786 1.220126 2.930688 3.406384 4.541516 23 O 2.504370 3.406388 4.541236 1.220126 2.930631 21 22 23 21 O 0.000000 22 O 2.235055 0.000000 23 O 2.235058 4.438763 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 2.295218 -0.705769 -0.665027 2 6 0 2.296206 0.701499 -0.666642 3 6 0 1.385496 1.358735 0.141435 4 6 0 0.963656 0.761811 1.438672 5 6 0 0.960631 -0.759932 1.439456 6 6 0 1.383043 -1.360071 0.143901 7 1 0 2.885334 -1.253942 -1.413612 8 1 0 2.886909 1.247198 -1.416548 9 1 0 1.218593 2.443348 0.037047 10 1 0 1.684068 1.129333 2.222760 11 1 0 -0.048585 1.149102 1.736399 12 1 0 -0.053599 -1.143076 1.735851 13 1 0 1.677809 -1.129638 2.225548 14 1 0 1.214981 -2.444727 0.041748 15 6 0 -0.298910 0.699008 -1.110579 16 6 0 -0.299687 -0.699730 -1.110038 17 6 0 -1.422433 1.139939 -0.238056 18 1 0 0.090587 1.354825 -1.892090 19 6 0 -1.424054 -1.138794 -0.237708 20 1 0 0.089650 -1.356592 -1.890802 21 8 0 -2.073235 0.001109 0.279198 22 8 0 -1.879259 2.220326 0.097771 23 8 0 -1.882598 -2.218435 0.098182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168359 0.8823780 0.6766864 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 424.8255661725 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= 12.495136 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.406143 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.292082 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.427236 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= -1.389077 Diff= 0.382D-01 RMSDP= 0.126D-03. It= 6 PL= 0.641D-03 DiagD=F ESCF= -1.389462 Diff=-0.385D-03 RMSDP= 0.130D-03. It= 7 PL= 0.539D-04 DiagD=F ESCF= -1.389716 Diff=-0.254D-03 RMSDP= 0.217D-04. It= 8 PL= 0.358D-04 DiagD=F ESCF= -1.389610 Diff= 0.106D-03 RMSDP= 0.159D-04. It= 9 PL= 0.270D-04 DiagD=F ESCF= -1.389614 Diff=-0.397D-05 RMSDP= 0.302D-04. It= 10 PL= 0.899D-05 DiagD=F ESCF= -1.389623 Diff=-0.927D-05 RMSDP= 0.412D-05. It= 11 PL= 0.844D-05 DiagD=F ESCF= -1.389618 Diff= 0.474D-05 RMSDP= 0.306D-05. 3-point extrapolation. It= 12 PL= 0.587D-05 DiagD=F ESCF= -1.389618 Diff=-0.146D-06 RMSDP= 0.754D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.389619 Diff=-0.719D-07 RMSDP= 0.360D-05. It= 14 PL= 0.638D-05 DiagD=F ESCF= -1.389618 Diff= 0.141D-06 RMSDP= 0.268D-05. It= 15 PL= 0.485D-05 DiagD=F ESCF= -1.389618 Diff=-0.112D-06 RMSDP= 0.782D-05. It= 16 PL= 0.534D-06 DiagD=F ESCF= -1.389619 Diff=-0.545D-06 RMSDP= 0.616D-07. It= 17 PL= 0.365D-06 DiagD=F ESCF= -1.389619 Diff= 0.404D-06 RMSDP= 0.455D-07. Energy= -0.051068544197 NIter= 18. Dipole moment= 1.987596 -0.001272 -0.729290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018492 0.000021430 -0.000006360 2 6 -0.000046749 0.000012306 -0.000053070 3 6 -0.007983398 0.004251390 0.002819206 4 6 0.000060739 -0.000080859 -0.000034022 5 6 -0.000040900 -0.000011706 -0.000030900 6 6 -0.008035648 0.004088412 -0.002858451 7 1 0.000005214 -0.000000879 -0.000000320 8 1 0.000012082 -0.000013990 -0.000001087 9 1 -0.000004854 0.000003228 0.000004962 10 1 0.000001021 0.000006847 0.000014448 11 1 -0.000005819 0.000019352 -0.000002327 12 1 -0.000008279 0.000001766 0.000013633 13 1 -0.000008191 -0.000000437 0.000023128 14 1 0.000016835 -0.000007367 0.000005015 15 6 0.007998890 -0.004185469 -0.002801994 16 6 0.008012092 -0.004121345 0.002895923 17 6 0.000005309 0.000007233 -0.000010132 18 1 -0.000011306 -0.000002858 0.000000270 19 6 0.000010478 0.000005722 0.000001137 20 1 0.000010665 0.000013157 0.000015221 21 8 -0.000005540 -0.000004662 0.000008570 22 8 -0.000001761 -0.000001382 -0.000003111 23 8 0.000000626 0.000000108 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.008035648 RMS 0.002278300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009463176 RMS 0.001182808 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1408695E-07 0.6080616E-06 0.2316698E-01 Update second derivatives using D2CorL and points 19 20 Trust test= 1.02D+00 RLast= 4.55D-03 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.99622537D-08. Quartic linear search produced a step of 0.02049. Iteration 1 RMS(Cart)= 0.00053687 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65935 -0.00002 0.00000 -0.00005 -0.00005 2.65930 R2 2.61476 -0.00003 0.00000 -0.00004 -0.00004 2.61472 R3 2.07793 0.00000 0.00000 0.00001 0.00001 2.07794 R4 5.64275 -0.00001 -0.00001 -0.00106 -0.00107 5.64168 R5 2.61462 0.00004 0.00000 0.00002 0.00002 2.61463 R6 2.07791 0.00000 0.00000 0.00001 0.00001 2.07792 R7 5.63962 -0.00001 0.00000 0.00008 0.00008 5.63970 R8 2.81378 -0.00003 0.00000 -0.00004 -0.00004 2.81375 R9 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 R10 4.15740 0.00946 0.00000 0.00000 0.00000 4.15740 R11 4.55578 -0.00001 0.00004 -0.00015 -0.00011 4.55567 R12 2.87568 -0.00002 0.00000 0.00002 0.00002 2.87570 R13 2.12866 0.00001 0.00000 0.00008 0.00008 2.12874 R14 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 R15 2.81376 -0.00001 0.00000 -0.00013 -0.00013 2.81364 R16 2.12400 -0.00001 0.00000 -0.00005 -0.00005 2.12395 R17 2.12875 0.00001 0.00000 0.00002 0.00001 2.12876 R18 2.08313 0.00000 0.00000 -0.00003 -0.00003 2.08310 R19 4.15740 0.00946 0.00000 0.00000 0.00000 4.15740 R20 4.55612 0.00001 -0.00004 0.00014 0.00010 4.55622 R21 4.54050 0.00001 0.00003 0.00163 0.00166 4.54216 R22 2.64323 -0.00002 0.00000 -0.00008 -0.00008 2.64315 R23 2.81437 0.00000 0.00000 0.00000 0.00000 2.81438 R24 2.06367 0.00001 0.00000 0.00000 0.00000 2.06366 R25 2.81432 0.00001 0.00000 0.00005 0.00005 2.81437 R26 2.06374 -0.00002 0.00000 -0.00006 -0.00006 2.06368 R27 2.66447 -0.00001 0.00000 -0.00005 -0.00005 2.66442 R28 2.30570 0.00000 0.00000 0.00000 0.00000 2.30570 R29 2.66445 0.00000 0.00000 -0.00002 -0.00002 2.66443 R30 2.30570 0.00000 0.00000 -0.00001 -0.00001 2.30570 A1 2.06463 0.00000 0.00000 0.00005 0.00005 2.06468 A2 2.09135 0.00000 0.00000 -0.00006 -0.00006 2.09129 A3 2.11304 0.00000 0.00000 -0.00003 -0.00003 2.11301 A4 2.06450 0.00000 0.00000 0.00003 0.00003 2.06452 A5 2.09144 0.00000 0.00000 -0.00008 -0.00008 2.09136 A6 2.11317 0.00000 0.00000 -0.00008 -0.00008 2.11309 A7 2.10003 -0.00001 0.00000 -0.00009 -0.00009 2.09994 A8 2.10800 0.00001 0.00000 -0.00007 -0.00007 2.10793 A9 1.59994 0.00000 0.00001 0.00007 0.00008 1.60002 A10 1.43047 0.00000 0.00001 -0.00006 -0.00005 1.43043 A11 2.01978 0.00001 0.00000 0.00018 0.00018 2.01997 A12 1.73015 0.00000 0.00001 -0.00023 -0.00022 1.72993 A13 2.19205 0.00000 0.00000 -0.00018 -0.00018 2.19187 A14 1.69637 0.00001 -0.00002 0.00008 0.00007 1.69643 A15 1.41050 0.00001 -0.00001 0.00015 0.00014 1.41064 A16 1.98439 0.00001 0.00000 0.00014 0.00014 1.98453 A17 1.86968 -0.00001 0.00000 -0.00017 -0.00017 1.86950 A18 1.92601 0.00003 -0.00001 0.00043 0.00042 1.92643 A19 1.90412 0.00000 0.00001 -0.00019 -0.00018 1.90393 A20 1.92053 0.00000 0.00000 -0.00001 -0.00001 1.92052 A21 1.85373 -0.00002 0.00000 -0.00023 -0.00023 1.85350 A22 1.98454 0.00000 0.00000 -0.00007 -0.00007 1.98447 A23 1.92071 -0.00001 -0.00001 -0.00024 -0.00025 1.92046 A24 1.90423 -0.00003 0.00001 -0.00036 -0.00035 1.90388 A25 1.92628 0.00001 0.00000 0.00024 0.00024 1.92653 A26 1.86950 0.00003 0.00000 0.00018 0.00018 1.86968 A27 1.85313 0.00002 0.00000 0.00028 0.00028 1.85340 A28 2.10030 0.00000 0.00000 -0.00012 -0.00012 2.10018 A29 2.10786 0.00000 0.00001 0.00029 0.00030 2.10816 A30 1.59988 0.00000 0.00000 -0.00005 -0.00006 1.59983 A31 1.42992 0.00000 -0.00001 0.00009 0.00009 1.43001 A32 2.01969 0.00000 -0.00001 -0.00010 -0.00011 2.01958 A33 1.72942 0.00000 0.00000 0.00026 0.00027 1.72969 A34 2.19140 0.00000 0.00001 0.00021 0.00022 2.19162 A35 1.69704 -0.00001 0.00000 -0.00040 -0.00040 1.69664 A36 1.41155 0.00000 0.00000 -0.00038 -0.00038 1.41117 A37 1.87284 0.00000 -0.00001 -0.00078 -0.00079 1.87205 A38 1.87557 0.00000 -0.00001 0.00003 0.00001 1.87559 A39 1.72683 -0.00001 0.00001 -0.00016 -0.00015 1.72668 A40 1.87069 0.00001 0.00000 0.00002 0.00002 1.87071 A41 2.21557 -0.00001 0.00000 -0.00005 -0.00005 2.21552 A42 2.10660 0.00001 0.00000 0.00013 0.00012 2.10672 A43 1.87544 0.00000 0.00001 0.00002 0.00004 1.87547 A44 1.72654 0.00000 -0.00001 -0.00006 -0.00007 1.72647 A45 1.87074 0.00000 0.00000 -0.00002 -0.00002 1.87072 A46 2.21555 0.00000 0.00000 -0.00002 -0.00002 2.21553 A47 2.10667 0.00000 0.00000 0.00002 0.00002 2.10669 A48 1.90075 0.00000 0.00000 0.00001 0.00001 1.90076 A49 2.35444 0.00000 0.00000 -0.00003 -0.00003 2.35441 A50 2.02796 0.00000 0.00000 0.00002 0.00002 2.02798 A51 1.62184 0.00000 0.00000 0.00016 0.00017 1.62201 A52 1.53372 0.00000 0.00001 0.00052 0.00053 1.53425 A53 1.55746 0.00000 -0.00001 -0.00061 -0.00062 1.55683 A54 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A55 2.35443 0.00000 0.00000 0.00000 0.00000 2.35443 A56 2.02797 0.00000 0.00000 0.00000 0.00000 2.02797 A57 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 D1 0.00070 -0.00002 -0.00001 -0.00066 -0.00066 0.00003 D2 -2.96336 0.00001 0.00000 0.00015 0.00015 -2.96320 D3 2.96424 -0.00001 -0.00002 -0.00089 -0.00091 2.96334 D4 -0.56636 0.00001 -0.00001 0.00008 0.00007 -0.56629 D5 2.94140 0.00000 0.00000 -0.00013 -0.00013 2.94126 D6 2.75559 0.00000 0.00000 0.00032 0.00032 2.75591 D7 0.56657 0.00000 0.00001 0.00018 0.00019 0.56677 D8 -2.94128 0.00001 0.00001 0.00028 0.00030 -2.94098 D9 -2.75487 -0.00002 0.00000 -0.00063 -0.00063 -2.75550 D10 -0.54398 0.00002 0.00000 0.00080 0.00080 -0.54318 D11 1.56098 0.00001 0.00001 0.00053 0.00054 1.56151 D12 2.94616 0.00001 0.00000 0.00075 0.00075 2.94691 D13 1.03941 -0.00001 0.00000 0.00020 0.00020 1.03961 D14 2.98168 0.00000 0.00000 0.00017 0.00016 2.98184 D15 -1.07386 0.00001 0.00000 0.00031 0.00031 -1.07355 D16 0.00230 -0.00002 -0.00001 -0.00123 -0.00124 0.00106 D17 -2.16878 -0.00001 -0.00001 -0.00131 -0.00132 -2.17009 D18 -2.08318 -0.00001 -0.00002 -0.00097 -0.00098 -2.08416 D19 0.54057 0.00002 0.00002 0.00089 0.00091 0.54148 D20 -2.94950 0.00002 0.00002 0.00117 0.00119 -2.94831 D21 2.70864 0.00000 0.00001 0.00071 0.00072 2.70936 D22 1.45564 -0.00001 0.00000 -0.00054 -0.00054 1.45511 D23 -0.74869 0.00000 0.00000 -0.00044 -0.00044 -0.74913 D24 -1.04063 -0.00001 0.00000 0.00030 0.00030 -1.04032 D25 -2.98279 0.00000 0.00000 0.00034 0.00034 -2.98245 D26 1.07281 0.00000 0.00000 0.00020 0.00020 1.07302 D27 0.06613 0.00000 -0.00001 0.00057 0.00057 0.06670 D28 -1.83330 0.00000 -0.00001 0.00056 0.00055 -1.83275 D29 0.00081 0.00000 0.00000 -0.00035 -0.00035 0.00046 D30 1.84235 -0.00001 0.00000 -0.00042 -0.00042 1.84193 D31 -1.84109 0.00000 0.00000 -0.00019 -0.00019 -1.84128 D32 -1.93911 0.00000 0.00001 0.00024 0.00025 -1.93886 D33 1.21279 0.00000 0.00001 0.00024 0.00025 1.21303 D34 0.00705 0.00000 0.00000 0.00021 0.00021 0.00726 D35 0.38904 0.00000 0.00001 -0.00039 -0.00038 0.38866 D36 1.93810 0.00000 0.00002 0.00022 0.00024 1.93834 D37 -1.55686 0.00000 -0.00001 -0.00038 -0.00039 -1.55725 D38 -0.01191 0.00000 0.00000 -0.00007 -0.00007 -0.01197 D39 3.12155 0.00000 0.00000 -0.00007 -0.00006 3.12149 D40 1.62426 0.00000 0.00001 0.00026 0.00026 1.62452 D41 0.01219 0.00000 0.00000 -0.00010 -0.00010 0.01209 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.241338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147441 -0.458833 0.024645 2 6 0 0.152643 -0.429414 1.431571 3 6 0 0.923885 0.529185 2.064529 4 6 0 1.128247 1.863939 1.437071 5 6 0 1.123414 1.831949 -0.084341 6 6 0 0.913826 0.472268 -0.653725 7 1 0 -0.315807 -1.305123 -0.502912 8 1 0 -0.306456 -1.252841 1.997512 9 1 0 1.110165 0.476859 3.149751 10 1 0 0.292566 2.529571 1.794181 11 1 0 2.080973 2.329676 1.809450 12 1 0 2.074180 2.280533 -0.481925 13 1 0 0.286163 2.483124 -0.463771 14 1 0 1.091898 0.374816 -1.737201 15 6 0 2.785448 -0.448746 1.417817 16 6 0 2.780079 -0.478485 0.019448 17 6 0 3.755099 0.603112 1.831818 18 1 0 2.529990 -1.268422 2.092674 19 6 0 3.746541 0.554475 -0.446346 20 1 0 2.519446 -1.326027 -0.617986 21 8 0 4.308630 1.193988 0.677512 22 8 0 4.156422 1.031538 2.901441 23 8 0 4.139806 0.936761 -1.536254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407243 0.000000 3 C 2.395866 1.383605 0.000000 4 C 2.890017 2.492248 1.488971 0.000000 5 C 2.492406 2.890354 2.520843 1.521756 0.000000 6 C 1.383648 2.396016 2.718869 2.520745 1.488912 7 H 1.099600 2.174519 3.390173 3.986449 3.476748 8 H 2.174551 1.099588 2.166529 3.476605 3.986800 9 H 3.401271 2.165715 1.102336 2.203994 3.506536 10 H 3.476044 2.984402 2.114993 1.126479 2.169292 11 H 3.834040 3.387304 2.155385 1.123950 2.179701 12 H 3.387191 3.833742 3.297700 2.179653 1.123946 13 H 2.985449 3.477503 3.258353 2.169262 1.126492 14 H 2.165889 3.401485 3.808571 3.506396 2.203674 15 C 2.983305 2.632912 2.200000 2.845206 3.196937 16 C 2.632717 2.983273 2.939934 3.197680 2.844893 17 C 4.172385 3.768819 2.841723 2.940384 3.479580 18 H 3.257102 2.606294 2.410758 3.493763 4.041058 19 C 3.768574 4.172615 3.777899 3.481009 2.940031 20 H 2.606033 3.256739 3.630911 4.041605 3.493779 21 O 4.524770 4.525071 3.717832 3.337754 3.336617 22 O 5.154522 4.508342 3.376696 3.465129 4.330669 23 O 4.508112 5.154793 4.844988 4.332414 3.465261 6 7 8 9 10 6 C 0.000000 7 H 2.166532 0.000000 8 H 3.390302 2.500987 0.000000 9 H 3.808544 4.307064 2.515221 0.000000 10 H 3.257407 4.511278 3.834947 2.592232 0.000000 11 H 3.298398 4.929841 4.309248 2.484312 1.799608 12 H 2.155402 4.309223 4.929479 4.167929 2.901176 13 H 2.115085 3.835976 4.512931 4.214453 2.258438 14 H 1.102328 2.515412 4.307289 4.888052 4.213379 15 C 2.939818 3.747047 3.246919 2.581262 3.902113 16 C 2.199999 3.246644 3.746874 3.674248 4.287866 17 C 3.777285 5.066024 4.468584 2.957797 3.962549 18 H 3.631074 3.851879 2.838085 2.485824 4.418135 19 C 2.841486 4.468107 5.066125 4.459644 4.566279 20 H 2.411049 2.837664 3.851221 4.408210 5.063909 21 O 3.717226 5.387427 5.387800 4.105657 4.377156 22 O 4.844216 6.086907 5.094385 3.106286 4.289465 23 O 3.376620 5.093754 6.086962 5.599007 5.331988 11 12 13 14 15 11 H 0.000000 12 H 2.291912 0.000000 13 H 2.900417 1.799549 0.000000 14 H 4.168751 2.484422 2.591486 0.000000 15 C 2.892973 3.400571 4.287500 3.674304 0.000000 16 C 3.402738 2.891686 3.901826 2.581452 1.398696 17 C 2.405041 3.315515 4.564832 4.458998 1.489304 18 H 3.637051 4.408106 5.064016 4.408660 1.092043 19 C 3.318746 2.403608 3.961591 2.957316 2.324921 20 H 4.410087 3.636488 4.418253 2.486645 2.232683 21 O 2.744727 2.741831 4.375458 4.104784 2.359388 22 O 2.680503 4.164479 5.330165 5.598179 2.504387 23 O 4.168062 2.680326 4.288592 3.105786 3.532769 16 17 18 19 20 16 C 0.000000 17 C 2.324909 0.000000 18 H 2.232669 2.252016 0.000000 19 C 1.489302 2.278700 3.354038 0.000000 20 H 1.092052 3.354095 2.711292 2.252001 0.000000 21 O 2.359382 1.409949 3.351075 1.409957 3.351115 22 O 3.532758 1.220124 2.930734 3.406358 4.541384 23 O 2.504394 3.406352 4.541306 1.220123 2.930698 21 22 23 21 O 0.000000 22 O 2.235044 0.000000 23 O 2.235045 4.438739 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 2.295331 -0.704725 -0.665399 2 6 0 2.296049 0.702517 -0.666061 3 6 0 1.384874 1.359070 0.142061 4 6 0 0.962851 0.761238 1.438798 5 6 0 0.961320 -0.760518 1.439212 6 6 0 1.383507 -1.359799 0.143266 7 1 0 2.885218 -1.252222 -1.414666 8 1 0 2.886391 1.248765 -1.415864 9 1 0 1.217679 2.443678 0.038068 10 1 0 1.682693 1.129095 2.223313 11 1 0 -0.049765 1.147448 1.736650 12 1 0 -0.052393 -1.144462 1.736243 13 1 0 1.679496 -1.129340 2.224818 14 1 0 1.215355 -2.444372 0.040543 15 6 0 -0.299080 0.699211 -1.110492 16 6 0 -0.299517 -0.699485 -1.110294 17 6 0 -1.422768 1.139677 -0.237945 18 1 0 0.090516 1.355268 -1.891749 19 6 0 -1.423638 -1.139023 -0.237837 20 1 0 0.089796 -1.356023 -1.891300 21 8 0 -2.073166 0.000605 0.279213 22 8 0 -1.879957 2.219891 0.097942 23 8 0 -1.881697 -2.218847 0.098107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168466 0.8824294 0.6767210 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 424.8313964706 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= 12.494779 Diff= 0.816D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.406183 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= -1.292086 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.427236 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= -1.389079 Diff= 0.382D-01 RMSDP= 0.126D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.389465 Diff=-0.385D-03 RMSDP= 0.131D-03. It= 7 PL= 0.536D-04 DiagD=F ESCF= -1.389719 Diff=-0.255D-03 RMSDP= 0.218D-04. It= 8 PL= 0.359D-04 DiagD=F ESCF= -1.389613 Diff= 0.106D-03 RMSDP= 0.160D-04. It= 9 PL= 0.270D-04 DiagD=F ESCF= -1.389617 Diff=-0.399D-05 RMSDP= 0.303D-04. It= 10 PL= 0.900D-05 DiagD=F ESCF= -1.389626 Diff=-0.933D-05 RMSDP= 0.412D-05. It= 11 PL= 0.845D-05 DiagD=F ESCF= -1.389621 Diff= 0.477D-05 RMSDP= 0.307D-05. 3-point extrapolation. It= 12 PL= 0.586D-05 DiagD=F ESCF= -1.389621 Diff=-0.146D-06 RMSDP= 0.754D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.389621 Diff=-0.721D-07 RMSDP= 0.360D-05. It= 14 PL= 0.637D-05 DiagD=F ESCF= -1.389621 Diff= 0.141D-06 RMSDP= 0.268D-05. It= 15 PL= 0.484D-05 DiagD=F ESCF= -1.389621 Diff=-0.112D-06 RMSDP= 0.782D-05. It= 16 PL= 0.543D-06 DiagD=F ESCF= -1.389622 Diff=-0.546D-06 RMSDP= 0.615D-07. It= 17 PL= 0.367D-06 DiagD=F ESCF= -1.389622 Diff= 0.405D-06 RMSDP= 0.455D-07. Energy= -0.051068651823 NIter= 18. Dipole moment= 1.987121 -0.000734 -0.729499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004713 0.000001262 -0.000053566 2 6 0.000012303 -0.000027588 -0.000009695 3 6 -0.007990043 0.004259174 0.002794642 4 6 0.000000906 -0.000017160 0.000012462 5 6 -0.000034581 0.000025383 0.000049397 6 6 -0.008020576 0.004087249 -0.002888554 7 1 -0.000007728 0.000005924 -0.000003279 8 1 -0.000009252 -0.000001108 0.000001580 9 1 0.000001570 0.000016212 -0.000001366 10 1 0.000008198 0.000003438 0.000015688 11 1 -0.000001343 -0.000015464 0.000008950 12 1 -0.000005034 -0.000007911 -0.000020423 13 1 0.000008627 -0.000009103 -0.000015432 14 1 -0.000005132 -0.000025425 -0.000006205 15 6 0.008004533 -0.004198032 -0.002771700 16 6 0.008035709 -0.004093891 0.002879216 17 6 -0.000007174 -0.000005522 0.000013480 18 1 0.000000359 -0.000002998 0.000006648 19 6 -0.000005373 -0.000002007 -0.000004420 20 1 -0.000001341 0.000002376 -0.000002027 21 8 0.000004761 0.000004795 -0.000002329 22 8 0.000001938 0.000001711 0.000003290 23 8 0.000003960 -0.000001315 -0.000006357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008035709 RMS 0.002278389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009464837 RMS 0.001182873 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3306304E-07 0.5101585E-06 0.6480935E-01 Update second derivatives using D2CorL and points 20 21 Trust test= 8.67D-01 RLast= 4.43D-03 DXMaxT set to 3.00D-01 RFO step: Lambda= 8.03693866D-09. Quartic linear search produced a step of -0.11870. Iteration 1 RMS(Cart)= 0.00023513 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65930 0.00002 0.00001 0.00002 0.00002 2.65933 R2 2.61472 -0.00002 0.00000 -0.00002 -0.00002 2.61470 R3 2.07794 0.00000 0.00000 0.00000 -0.00001 2.07794 R4 5.64168 0.00000 0.00013 -0.00039 -0.00027 5.64142 R5 2.61463 0.00004 0.00000 0.00004 0.00004 2.61467 R6 2.07792 0.00001 0.00000 0.00001 0.00001 2.07793 R7 5.63970 0.00000 -0.00001 0.00048 0.00047 5.64017 R8 2.81375 -0.00004 0.00000 -0.00005 -0.00005 2.81370 R9 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 R10 4.15740 0.00946 0.00000 0.00000 0.00000 4.15740 R11 4.55567 0.00000 0.00001 0.00019 0.00020 4.55588 R12 2.87570 0.00002 0.00000 -0.00001 -0.00002 2.87569 R13 2.12874 0.00000 -0.00001 -0.00001 -0.00002 2.12872 R14 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 R15 2.81364 0.00002 0.00002 0.00002 0.00004 2.81367 R16 2.12395 0.00000 0.00001 0.00001 0.00002 2.12397 R17 2.12876 0.00000 0.00000 -0.00001 -0.00001 2.12875 R18 2.08310 0.00001 0.00000 0.00001 0.00001 2.08311 R19 4.15740 0.00946 0.00000 0.00000 0.00000 4.15740 R20 4.55622 0.00000 -0.00001 -0.00014 -0.00015 4.55607 R21 4.54216 0.00000 -0.00020 0.00051 0.00031 4.54247 R22 2.64315 0.00002 0.00001 0.00002 0.00003 2.64318 R23 2.81438 0.00000 0.00000 -0.00001 -0.00001 2.81437 R24 2.06366 0.00000 0.00000 0.00001 0.00001 2.06367 R25 2.81437 0.00000 -0.00001 0.00000 -0.00001 2.81437 R26 2.06368 0.00000 0.00001 0.00000 0.00000 2.06368 R27 2.66442 0.00001 0.00001 0.00000 0.00001 2.66443 R28 2.30570 0.00000 0.00000 0.00000 0.00000 2.30570 R29 2.66443 0.00001 0.00000 0.00000 0.00001 2.66444 R30 2.30570 0.00001 0.00000 0.00000 0.00000 2.30570 A1 2.06468 -0.00001 -0.00001 -0.00005 -0.00005 2.06463 A2 2.09129 0.00001 0.00001 0.00002 0.00002 2.09132 A3 2.11301 0.00000 0.00000 0.00004 0.00004 2.11306 A4 2.06452 0.00000 0.00000 0.00005 0.00005 2.06458 A5 2.09136 0.00000 0.00001 -0.00003 -0.00002 2.09134 A6 2.11309 0.00000 0.00001 -0.00002 -0.00001 2.11308 A7 2.09994 0.00000 0.00001 0.00004 0.00005 2.09999 A8 2.10793 0.00002 0.00001 0.00006 0.00007 2.10800 A9 1.60002 -0.00001 -0.00001 -0.00003 -0.00004 1.59998 A10 1.43043 0.00000 0.00001 -0.00008 -0.00008 1.43035 A11 2.01997 -0.00002 -0.00002 -0.00008 -0.00010 2.01987 A12 1.72993 0.00001 0.00003 -0.00010 -0.00007 1.72985 A13 2.19187 0.00001 0.00002 -0.00011 -0.00008 2.19179 A14 1.69643 0.00000 -0.00001 0.00005 0.00004 1.69647 A15 1.41064 0.00000 -0.00002 0.00013 0.00012 1.41076 A16 1.98453 0.00000 -0.00002 0.00001 -0.00001 1.98452 A17 1.86950 -0.00001 0.00002 -0.00003 -0.00001 1.86949 A18 1.92643 -0.00003 -0.00005 -0.00001 -0.00006 1.92637 A19 1.90393 0.00002 0.00002 0.00009 0.00011 1.90404 A20 1.92052 0.00001 0.00000 0.00001 0.00002 1.92054 A21 1.85350 0.00001 0.00003 -0.00008 -0.00005 1.85345 A22 1.98447 0.00001 0.00001 0.00002 0.00003 1.98449 A23 1.92046 0.00000 0.00003 0.00011 0.00014 1.92060 A24 1.90388 0.00003 0.00004 0.00010 0.00014 1.90402 A25 1.92653 -0.00002 -0.00003 -0.00018 -0.00021 1.92632 A26 1.86968 -0.00001 -0.00002 -0.00002 -0.00004 1.86964 A27 1.85340 -0.00001 -0.00003 -0.00004 -0.00007 1.85333 A28 2.10018 0.00000 0.00001 -0.00006 -0.00004 2.10014 A29 2.10816 -0.00002 -0.00004 -0.00009 -0.00013 2.10803 A30 1.59983 0.00001 0.00001 0.00002 0.00003 1.59985 A31 1.43001 0.00000 -0.00001 0.00008 0.00007 1.43008 A32 2.01958 0.00003 0.00001 0.00014 0.00016 2.01974 A33 1.72969 0.00000 -0.00003 0.00007 0.00004 1.72973 A34 2.19162 0.00000 -0.00003 0.00007 0.00005 2.19167 A35 1.69664 0.00000 0.00005 -0.00007 -0.00002 1.69662 A36 1.41117 -0.00001 0.00004 -0.00016 -0.00012 1.41105 A37 1.87205 0.00001 0.00009 -0.00022 -0.00012 1.87193 A38 1.87559 0.00000 0.00000 -0.00003 -0.00003 1.87555 A39 1.72668 0.00000 0.00002 -0.00003 -0.00001 1.72667 A40 1.87071 0.00000 0.00000 0.00000 0.00000 1.87071 A41 2.21552 0.00000 0.00001 -0.00002 -0.00001 2.21550 A42 2.10672 -0.00001 -0.00001 0.00000 -0.00002 2.10671 A43 1.87547 0.00000 0.00000 0.00004 0.00004 1.87551 A44 1.72647 0.00000 0.00001 0.00002 0.00003 1.72650 A45 1.87072 0.00000 0.00000 0.00000 0.00000 1.87072 A46 2.21553 0.00000 0.00000 0.00001 0.00001 2.21554 A47 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A48 1.90076 0.00000 0.00000 0.00000 0.00000 1.90076 A49 2.35441 0.00000 0.00000 0.00000 0.00001 2.35441 A50 2.02798 0.00000 0.00000 0.00000 0.00000 2.02797 A51 1.62201 0.00000 -0.00002 0.00002 0.00000 1.62201 A52 1.53425 0.00000 -0.00006 0.00042 0.00036 1.53460 A53 1.55683 0.00001 0.00007 -0.00034 -0.00027 1.55657 A54 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A55 2.35443 0.00000 0.00000 0.00000 0.00000 2.35443 A56 2.02797 0.00000 0.00000 0.00000 0.00000 2.02797 A57 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 D1 0.00003 0.00000 0.00008 -0.00013 -0.00005 -0.00002 D2 -2.96320 -0.00001 -0.00002 -0.00014 -0.00016 -2.96337 D3 2.96334 0.00001 0.00011 -0.00006 0.00005 2.96339 D4 -0.56629 0.00000 -0.00001 -0.00005 -0.00005 -0.56634 D5 2.94126 0.00000 0.00002 -0.00004 -0.00003 2.94123 D6 2.75591 -0.00001 -0.00004 -0.00012 -0.00016 2.75575 D7 0.56677 0.00000 -0.00002 -0.00009 -0.00011 0.56666 D8 -2.94098 0.00000 -0.00004 -0.00001 -0.00004 -2.94103 D9 -2.75550 0.00001 0.00008 -0.00008 0.00000 -2.75550 D10 -0.54318 0.00001 -0.00010 0.00051 0.00041 -0.54276 D11 1.56151 0.00002 -0.00006 0.00060 0.00054 1.56205 D12 2.94691 0.00000 -0.00009 0.00041 0.00032 2.94723 D13 1.03961 0.00000 -0.00002 0.00015 0.00013 1.03974 D14 2.98184 0.00000 -0.00002 0.00013 0.00011 2.98196 D15 -1.07355 -0.00001 -0.00004 0.00013 0.00009 -1.07346 D16 0.00106 -0.00001 0.00015 -0.00064 -0.00049 0.00057 D17 -2.17009 0.00000 0.00016 -0.00050 -0.00034 -2.17044 D18 -2.08416 -0.00001 0.00012 -0.00066 -0.00055 -2.08471 D19 0.54148 0.00001 -0.00011 0.00047 0.00037 0.54184 D20 -2.94831 0.00000 -0.00014 0.00043 0.00028 -2.94802 D21 2.70936 0.00001 -0.00009 0.00049 0.00040 2.70976 D22 1.45511 -0.00001 0.00006 -0.00054 -0.00047 1.45463 D23 -0.74913 -0.00001 0.00005 -0.00051 -0.00046 -0.74959 D24 -1.04032 -0.00001 -0.00004 0.00016 0.00012 -1.04020 D25 -2.98245 -0.00001 -0.00004 0.00014 0.00010 -2.98235 D26 1.07302 -0.00001 -0.00002 0.00011 0.00009 1.07310 D27 0.06670 0.00001 -0.00007 0.00063 0.00056 0.06725 D28 -1.83275 0.00001 -0.00007 0.00061 0.00054 -1.83220 D29 0.00046 -0.00001 0.00004 -0.00023 -0.00019 0.00027 D30 1.84193 0.00000 0.00005 -0.00019 -0.00014 1.84179 D31 -1.84128 0.00000 0.00002 -0.00018 -0.00016 -1.84144 D32 -1.93886 0.00000 -0.00003 0.00017 0.00014 -1.93871 D33 1.21303 0.00000 -0.00003 0.00017 0.00014 1.21317 D34 0.00726 0.00000 -0.00003 0.00013 0.00010 0.00736 D35 0.38866 0.00001 0.00005 -0.00029 -0.00025 0.38842 D36 1.93834 0.00000 -0.00003 0.00016 0.00013 1.93847 D37 -1.55725 0.00000 0.00005 -0.00034 -0.00030 -1.55755 D38 -0.01197 0.00000 0.00001 -0.00006 -0.00005 -0.01202 D39 3.12149 0.00000 0.00001 -0.00005 -0.00004 3.12145 D40 1.62452 0.00000 -0.00003 0.00014 0.00011 1.62463 D41 0.01209 0.00000 0.00001 -0.00003 -0.00002 0.01207 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-3.544613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3836 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,13) 2.9854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,10) 2.9844 -DE/DX = 0.0 ! ! R8 R(3,4) 1.489 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2 -DE/DX = 0.0095 ! ! R11 R(3,18) 2.4108 -DE/DX = 0.0 ! ! R12 R(4,5) 1.5218 -DE/DX = 0.0 ! ! R13 R(4,10) 1.1265 -DE/DX = 0.0 ! ! R14 R(4,11) 1.124 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4889 -DE/DX = 0.0 ! ! R16 R(5,12) 1.1239 -DE/DX = 0.0 ! ! R17 R(5,13) 1.1265 -DE/DX = 0.0 ! ! R18 R(6,14) 1.1023 -DE/DX = 0.0 ! ! R19 R(6,16) 2.2 -DE/DX = 0.0095 ! ! R20 R(6,20) 2.411 -DE/DX = 0.0 ! ! R21 R(12,19) 2.4036 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R23 R(15,17) 1.4893 -DE/DX = 0.0 ! ! R24 R(15,18) 1.092 -DE/DX = 0.0 ! ! R25 R(16,19) 1.4893 -DE/DX = 0.0 ! ! R26 R(16,20) 1.0921 -DE/DX = 0.0 ! ! R27 R(17,21) 1.4099 -DE/DX = 0.0 ! ! R28 R(17,22) 1.2201 -DE/DX = 0.0 ! ! R29 R(19,21) 1.41 -DE/DX = 0.0 ! ! R30 R(19,23) 1.2201 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2976 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.0667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2885 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.0712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3177 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7756 -DE/DX = 0.0 ! ! A9 A(2,3,15) 91.6742 -DE/DX = 0.0 ! ! A10 A(2,3,18) 81.9574 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.7356 -DE/DX = 0.0 ! ! A12 A(4,3,15) 99.1176 -DE/DX = 0.0 ! ! A13 A(4,3,18) 125.585 -DE/DX = 0.0 ! ! A14 A(9,3,15) 97.1984 -DE/DX = 0.0 ! ! A15 A(9,3,18) 80.8238 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.705 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.1147 -DE/DX = 0.0 ! ! A18 A(3,4,11) 110.3762 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.0872 -DE/DX = 0.0 ! ! A20 A(5,4,11) 110.0378 -DE/DX = 0.0 ! ! A21 A(10,4,11) 106.1977 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.7016 -DE/DX = 0.0 ! ! A23 A(4,5,12) 110.0343 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.0842 -DE/DX = 0.0 ! ! A25 A(6,5,12) 110.3818 -DE/DX = 0.0 ! ! A26 A(6,5,13) 107.1247 -DE/DX = 0.0 ! ! A27 A(12,5,13) 106.1921 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.3316 -DE/DX = 0.0 ! ! A29 A(1,6,14) 120.7889 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.6634 -DE/DX = 0.0 ! ! A31 A(1,6,20) 81.9336 -DE/DX = 0.0 ! ! A32 A(5,6,14) 115.7134 -DE/DX = 0.0 ! ! A33 A(5,6,16) 99.1039 -DE/DX = 0.0 ! ! A34 A(5,6,20) 125.5708 -DE/DX = 0.0 ! ! A35 A(14,6,16) 97.2104 -DE/DX = 0.0 ! ! A36 A(14,6,20) 80.8543 -DE/DX = 0.0 ! ! A37 A(5,12,19) 107.2607 -DE/DX = 0.0 ! ! A38 A(3,15,16) 107.4633 -DE/DX = 0.0 ! ! A39 A(3,15,17) 98.9315 -DE/DX = 0.0 ! ! A40 A(16,15,17) 107.1836 -DE/DX = 0.0 ! ! A41 A(16,15,18) 126.9398 -DE/DX = 0.0 ! ! A42 A(17,15,18) 120.7064 -DE/DX = 0.0 ! ! A43 A(6,16,15) 107.4567 -DE/DX = 0.0 ! ! A44 A(6,16,19) 98.9196 -DE/DX = 0.0 ! ! A45 A(15,16,19) 107.1845 -DE/DX = 0.0 ! ! A46 A(15,16,20) 126.9404 -DE/DX = 0.0 ! ! A47 A(19,16,20) 120.7046 -DE/DX = 0.0 ! ! A48 A(15,17,21) 108.9055 -DE/DX = 0.0 ! ! A49 A(15,17,22) 134.8977 -DE/DX = 0.0 ! ! A50 A(21,17,22) 116.1946 -DE/DX = 0.0 ! ! A51 A(12,19,16) 92.9343 -DE/DX = 0.0 ! ! A52 A(12,19,21) 87.9059 -DE/DX = 0.0 ! ! A53 A(12,19,23) 89.2001 -DE/DX = 0.0 ! ! A54 A(16,19,21) 108.9047 -DE/DX = 0.0 ! ! A55 A(16,19,23) 134.8988 -DE/DX = 0.0 ! ! A56 A(21,19,23) 116.1942 -DE/DX = 0.0 ! ! A57 A(17,21,19) 107.8169 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7791 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7867 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -32.446 -DE/DX = 0.0 ! ! D5 D(2,1,6,14) 168.5219 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 157.902 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 32.4734 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -168.5059 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -157.8784 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -31.1217 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 89.4681 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 168.8456 -DE/DX = 0.0 ! ! D13 D(2,3,15,16) 59.5653 -DE/DX = 0.0 ! ! D14 D(2,3,15,17) 170.8469 -DE/DX = 0.0 ! ! D15 D(4,3,15,16) -61.5099 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 0.0607 -DE/DX = 0.0 ! ! D17 D(3,4,5,12) -124.3373 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -119.4137 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 31.0242 -DE/DX = 0.0 ! ! D20 D(4,5,6,14) -168.9256 -DE/DX = 0.0 ! ! D21 D(12,5,6,1) 155.2347 -DE/DX = 0.0 ! ! D22 D(4,5,12,19) 83.3714 -DE/DX = 0.0 ! ! D23 D(6,5,12,19) -42.9221 -DE/DX = 0.0 ! ! D24 D(1,6,16,15) -59.6062 -DE/DX = 0.0 ! ! D25 D(1,6,16,19) -170.8821 -DE/DX = 0.0 ! ! D26 D(5,6,16,15) 61.4792 -DE/DX = 0.0 ! ! D27 D(5,12,19,16) 3.8214 -DE/DX = 0.0 ! ! D28 D(5,12,19,21) -105.0087 -DE/DX = 0.0 ! ! D29 D(3,15,16,6) 0.0264 -DE/DX = 0.0 ! ! D30 D(3,15,16,19) 105.5348 -DE/DX = 0.0 ! ! D31 D(17,15,16,6) -105.4977 -DE/DX = 0.0 ! ! D32 D(3,15,17,21) -111.0882 -DE/DX = 0.0 ! ! D33 D(3,15,17,22) 69.5017 -DE/DX = 0.0 ! ! D34 D(16,15,17,21) 0.416 -DE/DX = 0.0 ! ! D35 D(6,16,19,12) 22.2688 -DE/DX = 0.0 ! ! D36 D(6,16,19,21) 111.0585 -DE/DX = 0.0 ! ! D37 D(15,16,19,12) -89.2239 -DE/DX = 0.0 ! ! D38 D(15,17,21,19) -0.6861 -DE/DX = 0.0 ! ! D39 D(22,17,21,19) 178.8482 -DE/DX = 0.0 ! ! D40 D(12,19,21,17) 93.0782 -DE/DX = 0.0 ! ! D41 D(16,19,21,17) 0.6927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147441 -0.458833 0.024645 2 6 0 0.152643 -0.429414 1.431571 3 6 0 0.923885 0.529185 2.064529 4 6 0 1.128247 1.863939 1.437071 5 6 0 1.123414 1.831949 -0.084341 6 6 0 0.913826 0.472268 -0.653725 7 1 0 -0.315807 -1.305123 -0.502912 8 1 0 -0.306456 -1.252841 1.997512 9 1 0 1.110165 0.476859 3.149751 10 1 0 0.292566 2.529571 1.794181 11 1 0 2.080973 2.329676 1.809450 12 1 0 2.074180 2.280533 -0.481925 13 1 0 0.286163 2.483124 -0.463771 14 1 0 1.091898 0.374816 -1.737201 15 6 0 2.785448 -0.448746 1.417817 16 6 0 2.780079 -0.478485 0.019448 17 6 0 3.755099 0.603112 1.831818 18 1 0 2.529990 -1.268422 2.092674 19 6 0 3.746541 0.554475 -0.446346 20 1 0 2.519446 -1.326027 -0.617986 21 8 0 4.308630 1.193988 0.677512 22 8 0 4.156422 1.031538 2.901441 23 8 0 4.139806 0.936761 -1.536254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407243 0.000000 3 C 2.395866 1.383605 0.000000 4 C 2.890017 2.492248 1.488971 0.000000 5 C 2.492406 2.890354 2.520843 1.521756 0.000000 6 C 1.383648 2.396016 2.718869 2.520745 1.488912 7 H 1.099600 2.174519 3.390173 3.986449 3.476748 8 H 2.174551 1.099588 2.166529 3.476605 3.986800 9 H 3.401271 2.165715 1.102336 2.203994 3.506536 10 H 3.476044 2.984402 2.114993 1.126479 2.169292 11 H 3.834040 3.387304 2.155385 1.123950 2.179701 12 H 3.387191 3.833742 3.297700 2.179653 1.123946 13 H 2.985449 3.477503 3.258353 2.169262 1.126492 14 H 2.165889 3.401485 3.808571 3.506396 2.203674 15 C 2.983305 2.632912 2.200000 2.845206 3.196937 16 C 2.632717 2.983273 2.939934 3.197680 2.844893 17 C 4.172385 3.768819 2.841723 2.940384 3.479580 18 H 3.257102 2.606294 2.410758 3.493763 4.041058 19 C 3.768574 4.172615 3.777899 3.481009 2.940031 20 H 2.606033 3.256739 3.630911 4.041605 3.493779 21 O 4.524770 4.525071 3.717832 3.337754 3.336617 22 O 5.154522 4.508342 3.376696 3.465129 4.330669 23 O 4.508112 5.154793 4.844988 4.332414 3.465261 6 7 8 9 10 6 C 0.000000 7 H 2.166532 0.000000 8 H 3.390302 2.500987 0.000000 9 H 3.808544 4.307064 2.515221 0.000000 10 H 3.257407 4.511278 3.834947 2.592232 0.000000 11 H 3.298398 4.929841 4.309248 2.484312 1.799608 12 H 2.155402 4.309223 4.929479 4.167929 2.901176 13 H 2.115085 3.835976 4.512931 4.214453 2.258438 14 H 1.102328 2.515412 4.307289 4.888052 4.213379 15 C 2.939818 3.747047 3.246919 2.581262 3.902113 16 C 2.199999 3.246644 3.746874 3.674248 4.287866 17 C 3.777285 5.066024 4.468584 2.957797 3.962549 18 H 3.631074 3.851879 2.838085 2.485824 4.418135 19 C 2.841486 4.468107 5.066125 4.459644 4.566279 20 H 2.411049 2.837664 3.851221 4.408210 5.063909 21 O 3.717226 5.387427 5.387800 4.105657 4.377156 22 O 4.844216 6.086907 5.094385 3.106286 4.289465 23 O 3.376620 5.093754 6.086962 5.599007 5.331988 11 12 13 14 15 11 H 0.000000 12 H 2.291912 0.000000 13 H 2.900417 1.799549 0.000000 14 H 4.168751 2.484422 2.591486 0.000000 15 C 2.892973 3.400571 4.287500 3.674304 0.000000 16 C 3.402738 2.891686 3.901826 2.581452 1.398696 17 C 2.405041 3.315515 4.564832 4.458998 1.489304 18 H 3.637051 4.408106 5.064016 4.408660 1.092043 19 C 3.318746 2.403608 3.961591 2.957316 2.324921 20 H 4.410087 3.636488 4.418253 2.486645 2.232683 21 O 2.744727 2.741831 4.375458 4.104784 2.359388 22 O 2.680503 4.164479 5.330165 5.598179 2.504387 23 O 4.168062 2.680326 4.288592 3.105786 3.532769 16 17 18 19 20 16 C 0.000000 17 C 2.324909 0.000000 18 H 2.232669 2.252016 0.000000 19 C 1.489302 2.278700 3.354038 0.000000 20 H 1.092052 3.354095 2.711292 2.252001 0.000000 21 O 2.359382 1.409949 3.351075 1.409957 3.351115 22 O 3.532758 1.220124 2.930734 3.406358 4.541384 23 O 2.504394 3.406352 4.541306 1.220123 2.930698 21 22 23 21 O 0.000000 22 O 2.235044 0.000000 23 O 2.235045 4.438739 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 2.295331 -0.704725 -0.665399 2 6 0 2.296049 0.702517 -0.666061 3 6 0 1.384874 1.359070 0.142061 4 6 0 0.962851 0.761238 1.438798 5 6 0 0.961320 -0.760518 1.439212 6 6 0 1.383507 -1.359799 0.143266 7 1 0 2.885218 -1.252222 -1.414666 8 1 0 2.886391 1.248765 -1.415864 9 1 0 1.217679 2.443678 0.038068 10 1 0 1.682693 1.129095 2.223313 11 1 0 -0.049765 1.147448 1.736650 12 1 0 -0.052393 -1.144462 1.736243 13 1 0 1.679496 -1.129340 2.224818 14 1 0 1.215355 -2.444372 0.040543 15 6 0 -0.299080 0.699211 -1.110492 16 6 0 -0.299517 -0.699485 -1.110294 17 6 0 -1.422768 1.139677 -0.237945 18 1 0 0.090516 1.355268 -1.891749 19 6 0 -1.423638 -1.139023 -0.237837 20 1 0 0.089796 -1.356023 -1.891300 21 8 0 -2.073166 0.000605 0.279213 22 8 0 -1.879957 2.219891 0.097942 23 8 0 -1.881697 -2.218847 0.098107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168466 0.8824294 0.6767210 ********************************************************************** 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 -- -1.55767 -1.45642 -1.44644 -1.37116 -1.23663 Alpha occ. eigenvalues -- -1.18822 -1.18277 -0.97239 -0.89411 -0.86649 Alpha occ. eigenvalues -- -0.83314 -0.81350 -0.68110 -0.66460 -0.65470 Alpha occ. eigenvalues -- -0.64495 -0.63324 -0.59213 -0.58304 -0.57121 Alpha occ. eigenvalues -- -0.55606 -0.55031 -0.54515 -0.53057 -0.52119 Alpha occ. eigenvalues -- -0.47891 -0.46853 -0.45631 -0.45532 -0.44447 Alpha occ. eigenvalues -- -0.43414 -0.42694 -0.36892 -0.34147 Alpha virt. eigenvalues -- -0.04188 -0.01919 0.03528 0.05097 0.06232 Alpha virt. eigenvalues -- 0.06521 0.09036 0.10376 0.11635 0.11951 Alpha virt. eigenvalues -- 0.12452 0.12894 0.13440 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14554 0.14902 0.15341 0.15657 0.15938 Alpha virt. eigenvalues -- 0.15946 0.16534 0.17811 0.18306 0.19260 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148588 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149903 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.094571 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861989 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897026 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893825 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893832 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861982 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198070 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198040 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676912 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826030 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676918 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826033 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264087 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260152 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260145 Mulliken atomic charges: 1 1 C -0.148528 2 C -0.148588 3 C -0.094565 4 C -0.149883 5 C -0.149903 6 C -0.094571 7 H 0.139036 8 H 0.139047 9 H 0.138011 10 H 0.102974 11 H 0.106175 12 H 0.106168 13 H 0.102996 14 H 0.138018 15 C -0.198070 16 C -0.198040 17 C 0.323088 18 H 0.173970 19 C 0.323082 20 H 0.173967 21 O -0.264087 22 O -0.260152 23 O -0.260145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009492 2 C -0.009542 3 C 0.043446 4 C 0.059267 5 C 0.059261 6 C 0.043447 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.024100 16 C -0.024074 17 C 0.323088 18 H 0.000000 19 C 0.323082 20 H 0.000000 21 O -0.264087 22 O -0.260152 23 O -0.260145 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,5,B12,4,A11,3,D10,0 H,6,B13,1,A12,2,D11,0 C,3,B14,2,A13,1,D12,0 C,15,B15,3,A14,2,D13,0 C,15,B16,3,A15,2,D14,0 H,15,B17,3,A16,2,D15,0 C,16,B18,15,A17,3,D16,0 H,16,B19,15,A18,3,D17,0 O,19,B20,16,A19,15,D18,0 O,17,B21,15,A20,3,D19,0 O,19,B22,16,A21,15,D20,0 Variables: B1=1.40724277 B2=1.38360492 B3=1.48897108 B4=1.5217564 B5=1.38364833 B6=1.09960011 B7=1.09958783 B8=1.10233606 B9=1.12647942 B10=1.1239501 B11=1.12394623 B12=1.1264921 B13=1.10232791 B14=2.20000043 B15=1.39869592 B16=1.48930376 B17=1.09204308 B18=1.48930186 B19=1.09205222 B20=1.40995665 B21=1.22012411 B22=1.22012253 A1=118.28854295 A2=120.31770816 A3=113.70504519 A4=118.29755235 A5=121.06673694 A6=119.8261243 A7=120.77557561 A8=107.11467839 A9=110.37619891 A10=110.03429383 A11=109.08415787 A12=120.78892827 A13=91.67415873 A14=107.46328224 A15=98.93147819 A16=87.3661498 A17=107.18447131 A18=126.94038289 A19=108.90473818 A20=134.89768525 A21=134.89883012 D1=32.47339004 D2=-31.12174163 D3=0.00197175 D4=157.90197437 D5=-169.77908219 D6=-168.50586407 D7=89.4680591 D8=-155.33503752 D9=-124.33726756 D10=119.54351765 D11=168.52193169 D12=-69.10664923 D13=59.5653492 D14=170.84691113 D15=-68.47431576 D16=105.53478659 D17=-100.14336852 D18=-0.43413663 D19=69.50174834 D20=178.98001749 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcf c,modredundant) am1 geom=connectivity||Cyclohexa-1,3-diene Maleic Anhy dride TS initial optimisation||0,1|C,0.1474409064,-0.4588334827,0.0246 45322|C,0.1526432901,-0.4294140423,1.4315709192|C,0.9238852641,0.52918 49447,2.0645293526|C,1.1282470943,1.8639386677,1.4370712985|C,1.123414 2017,1.8319490438,-0.0843411525|C,0.9138255502,0.4722682094,-0.6537254 696|H,-0.3158070316,-1.3051227205,-0.5029115636|H,-0.3064559157,-1.252 8413226,1.9975115776|H,1.1101650574,0.4768594445,3.1497512962|H,0.2925 663829,2.5295711647,1.7941805502|H,2.0809729369,2.3296762629,1.8094498 68|H,2.0741797484,2.2805326713,-0.4819247622|H,0.2861633037,2.48312386 53,-0.4637706345|H,1.0918977764,0.3748157452,-1.7372014179|C,2.7854480 786,-0.4487461383,1.4178172389|C,2.7800790964,-0.4784851341,0.01944781 53|C,3.755099164,0.603111987,1.8318183654|H,2.529990308,-1.2684217707, 2.092673723|C,3.7465412275,0.5544750333,-0.4463464269|H,2.5194458559,- 1.3260267775,-0.6179857278|O,4.308629836,1.1939884166,0.6775115678|O,4 .1564223922,1.0315381767,2.9014414299|O,4.1398062958,0.9367608944,-1.5 362542641||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0510687|RMSD=0.000 e+000|RMSF=2.278e-003|Thermal=0.|Dipole=-1.8430304,-1.0407713,0.029201 |PG=C01 [X(C10H10O3)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 10:54:47 2010.