Entering Link 1 = C:\G03W\l1.exe PID= 3444. 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=exo_ts_optimisation_NEW.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------------------- Cyclohexa-1,3-diene Maleic Anhydride TS 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 17 B20 15 A19 3 D18 0 O 17 B21 15 A20 3 D19 0 O 19 B22 16 A21 15 D20 0 Variables: B1 1.40724 B2 1.38361 B3 1.48897 B4 1.52176 B5 1.38365 B6 1.0996 B7 1.09959 B8 1.10234 B9 1.12648 B10 1.12395 B11 1.12395 B12 1.12649 B13 1.10233 B14 1.73864 B15 1.3987 B16 1.4893 B17 1.09204 B18 1.4893 B19 1.09205 B20 1.40995 B21 1.22012 B22 1.22012 A1 118.28857 A2 120.31768 A3 113.70507 A4 118.29755 A5 121.06671 A6 119.82612 A7 120.77557 A8 107.11469 A9 110.37621 A10 110.03431 A11 109.08411 A12 120.78893 A13 83.70869 A14 111.58818 A15 91.10719 A16 90.05827 A17 107.18445 A18 126.94041 A19 108.90553 A20 134.8977 A21 134.89882 D1 32.47336 D2 -31.12173 D3 0. D4 157.90197 D5 -169.77908 D6 -168.50584 D7 89.46813 D8 -155.33499 D9 -124.33726 D10 119.54353 D11 168.52192 D12 -68.84201 D13 61.99962 D14 170.99116 D15 -68.29466 D16 98.29669 D17 -107.38152 D18 -112.61139 D19 67.9786 D20 178.98002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3836 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.0999 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.1073 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3836 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.1202 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.489 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(3,15) 1.7386 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.0541 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.5218 calculate D2E/DX2 analytically ! ! R15 R(4,10) 1.1265 calculate D2E/DX2 analytically ! ! R16 R(4,11) 1.124 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.4889 calculate D2E/DX2 analytically ! ! R18 R(5,12) 1.1239 calculate D2E/DX2 analytically ! ! R19 R(5,13) 1.1265 calculate D2E/DX2 analytically ! ! R20 R(6,14) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(6,16) 1.7543 calculate D2E/DX2 analytically ! ! R22 R(6,20) 2.0547 calculate D2E/DX2 analytically ! ! R23 R(9,15) 2.2366 calculate D2E/DX2 analytically ! ! R24 R(11,17) 2.0312 calculate D2E/DX2 analytically ! ! R25 R(12,19) 2.0301 calculate D2E/DX2 analytically ! ! R26 R(12,23) 2.2578 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R28 R(15,17) 1.4893 calculate D2E/DX2 analytically ! ! R29 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.4893 calculate D2E/DX2 analytically ! ! R31 R(16,20) 1.0921 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.4099 calculate D2E/DX2 analytically ! ! R33 R(17,22) 1.2201 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.41 calculate D2E/DX2 analytically ! ! R35 R(19,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2975 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8228 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2886 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.0709 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3177 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7756 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.7357 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.7051 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.1147 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.3762 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.0873 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 110.0378 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.1977 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.702 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 110.0343 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.0841 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.3828 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.1234 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.1921 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.333 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.7889 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 115.7131 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 107.1836 calculate D2E/DX2 analytically ! ! A26 A(16,15,18) 126.9397 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 120.7065 calculate D2E/DX2 analytically ! ! A28 A(15,16,19) 107.1844 calculate D2E/DX2 analytically ! ! A29 A(15,16,20) 126.9404 calculate D2E/DX2 analytically ! ! A30 A(19,16,20) 120.7045 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 108.9055 calculate D2E/DX2 analytically ! ! A32 A(15,17,22) 134.8977 calculate D2E/DX2 analytically ! ! A33 A(21,17,22) 116.1945 calculate D2E/DX2 analytically ! ! A34 A(16,19,21) 108.9047 calculate D2E/DX2 analytically ! ! A35 A(16,19,23) 134.8988 calculate D2E/DX2 analytically ! ! A36 A(21,19,23) 116.1942 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.8169 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7791 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.788 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0089 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -32.4426 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 168.5219 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 157.902 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -1.1335 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 32.4734 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -168.5058 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -157.8804 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 1.1404 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -31.1217 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 89.4681 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -155.335 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 168.8456 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -70.5646 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,11) 44.6323 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0623 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -124.3373 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 119.5435 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -119.4122 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 116.1883 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 0.0691 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 124.4581 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0586 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) -116.0606 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 31.0211 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) -168.9254 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) 155.2326 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) -44.7139 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -89.5689 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) 70.4846 calculate D2E/DX2 analytically ! ! D34 D(17,15,16,19) 0.0107 calculate D2E/DX2 analytically ! ! D35 D(17,15,16,20) 154.3325 calculate D2E/DX2 analytically ! ! D36 D(18,15,16,19) -154.3124 calculate D2E/DX2 analytically ! ! D37 D(18,15,16,20) 0.0094 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,21) 0.4161 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,22) -178.994 calculate D2E/DX2 analytically ! ! D40 D(18,15,17,21) 156.6632 calculate D2E/DX2 analytically ! ! D41 D(18,15,17,22) -22.7469 calculate D2E/DX2 analytically ! ! D42 D(15,16,19,21) -0.4342 calculate D2E/DX2 analytically ! ! D43 D(15,16,19,23) 178.98 calculate D2E/DX2 analytically ! ! D44 D(20,16,19,21) -156.6808 calculate D2E/DX2 analytically ! ! D45 D(20,16,19,23) 22.7334 calculate D2E/DX2 analytically ! ! D46 D(15,17,21,19) -0.6861 calculate D2E/DX2 analytically ! ! D47 D(22,17,21,19) 178.8481 calculate D2E/DX2 analytically ! ! D48 D(16,19,21,17) 0.6928 calculate D2E/DX2 analytically ! ! D49 D(23,19,21,17) -178.8448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.407242 3 6 0 1.218364 0.000000 2.062950 4 6 0 2.394116 0.690108 1.464293 5 6 0 2.394481 0.689381 -0.057464 6 6 0 1.218299 0.000000 -0.655919 7 1 0 -0.938865 -0.169131 -0.546852 8 1 0 -0.938798 -0.169270 1.954144 9 1 0 1.275199 -0.188727 3.147521 10 1 0 2.376383 1.754684 1.832148 11 1 0 3.349601 0.241040 1.849846 12 1 0 3.349707 0.238961 -0.442065 13 1 0 2.378206 1.753659 -0.426289 14 1 0 1.275194 -0.188439 -1.740530 15 6 0 1.346202 -1.611669 1.423386 16 6 0 1.345690 -1.611830 0.024690 17 6 0 2.766155 -1.704484 1.862868 18 1 0 0.536791 -1.937640 2.080009 19 6 0 2.765296 -1.705011 -0.415832 20 1 0 0.535746 -1.937819 -0.631282 21 8 0 3.595109 -1.749155 0.723222 22 8 0 3.331820 -1.756540 2.942691 23 8 0 3.330152 -1.757631 -1.496047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407242 0.000000 3 C 2.395866 1.383605 0.000000 4 C 2.890017 2.492247 1.488971 0.000000 5 C 2.492406 2.890354 2.520844 1.521757 0.000000 6 C 1.383649 2.396016 2.718870 2.520733 1.488891 7 H 1.099600 2.174525 3.390179 3.986447 3.476743 8 H 2.174551 1.099589 2.166526 3.476608 3.986802 9 H 3.401271 2.165715 1.102335 2.203993 3.506536 10 H 3.476043 2.984402 2.114993 1.126479 2.169293 11 H 3.834040 3.387304 2.155386 1.123951 2.179701 12 H 3.387191 3.833742 3.297700 2.179653 1.123946 13 H 2.985449 3.477502 3.258353 2.169261 1.126492 14 H 2.165889 3.401485 3.808569 3.506383 2.203652 15 C 2.536882 2.100000 1.738638 2.529422 2.930297 16 C 2.099878 2.514026 2.601675 2.910424 2.530273 17 C 3.745284 3.280925 2.311050 2.455879 3.091344 18 H 2.892928 2.120191 2.054089 3.276252 3.862777 19 C 3.275185 3.725255 3.382960 3.067448 2.449295 20 H 2.107292 2.863170 3.388214 3.840699 3.268997 21 O 4.062930 4.056135 3.240884 2.818079 2.827974 22 O 4.779737 4.067439 2.885494 3.008494 3.982721 23 O 4.051831 4.754815 4.496151 3.953631 2.988791 6 7 8 9 10 6 C 0.000000 7 H 2.166532 0.000000 8 H 3.390303 2.500996 0.000000 9 H 3.808545 4.307071 2.515215 0.000000 10 H 3.257385 4.511272 3.834958 2.592231 0.000000 11 H 3.298395 4.929843 4.309246 2.484312 1.799608 12 H 2.155397 4.309219 4.929477 4.167929 2.901176 13 H 2.115049 3.835964 4.512940 4.214452 2.258438 14 H 1.102327 2.515412 4.307290 4.888051 4.213356 15 C 2.633885 3.344292 2.753806 2.236615 3.544107 16 C 1.754267 2.761745 3.320039 3.432530 3.957606 17 C 3.412538 4.678807 4.011469 2.484110 3.481194 18 H 3.421142 3.493650 2.306586 2.177964 4.132650 19 C 2.314714 4.012095 4.657853 4.149336 4.144171 20 H 2.054660 2.304314 3.462148 4.229121 4.805310 21 O 3.257421 4.966536 4.956562 3.700560 3.871937 22 O 4.527958 5.738949 4.662063 2.594164 3.804585 23 O 2.873152 4.652828 5.714074 5.314792 4.931827 11 12 13 14 15 11 H 0.000000 12 H 2.291912 0.000000 13 H 2.900416 1.799548 0.000000 14 H 4.168742 2.484408 2.591449 0.000000 15 C 2.761884 3.304356 3.976401 3.470013 0.000000 16 C 3.283288 2.767557 3.549082 2.268703 1.398696 17 C 2.031167 3.070867 4.165272 4.183997 1.489303 18 H 3.565323 4.360154 4.826803 4.266317 1.092043 19 C 3.043324 2.030086 3.480279 2.505038 2.324922 20 H 4.338340 3.562660 4.130821 2.199442 2.232683 21 O 2.300094 2.317481 3.882258 3.726648 2.359388 22 O 2.277049 3.929238 4.957913 5.349879 2.504387 23 O 3.897443 2.257795 3.792062 2.597111 3.532768 16 17 18 19 20 16 C 0.000000 17 C 2.324909 0.000000 18 H 2.232668 2.252016 0.000000 19 C 1.489303 2.278700 3.354039 0.000000 20 H 1.092052 3.354095 2.711291 2.252002 0.000000 21 O 2.359383 1.409949 3.351076 1.409957 3.351115 22 O 3.532758 1.220125 2.930735 3.406358 4.541384 23 O 2.504394 3.406351 4.541305 1.220121 2.930698 21 22 23 21 O 0.000000 22 O 2.235043 0.000000 23 O 2.235045 4.438738 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 -2.141230 0.592815 -0.441727 2 6 0 -2.062068 -0.812187 -0.435806 3 6 0 -1.008958 -1.406773 0.236346 4 6 0 -0.440648 -0.769999 1.456418 5 6 0 -0.525549 0.749372 1.449608 6 6 0 -1.161955 1.307764 0.224870 7 1 0 -2.862279 1.097134 -1.101174 8 1 0 -2.721458 -1.399873 -1.090730 9 1 0 -0.796978 -2.481644 0.114447 10 1 0 -1.018935 -1.167309 2.337715 11 1 0 0.624428 -1.095520 1.607790 12 1 0 0.496731 1.192803 1.596467 13 1 0 -1.143895 1.087650 2.328357 14 1 0 -1.072105 2.398616 0.094118 15 6 0 -0.053899 -0.717769 -1.042716 16 6 0 -0.132918 0.678679 -1.049017 17 6 0 1.206124 -1.083991 -0.338267 18 1 0 -0.513207 -1.404328 -1.757020 19 6 0 1.077514 1.191053 -0.348767 20 1 0 -0.666498 1.302599 -1.769151 21 8 0 1.857951 0.095941 0.075057 22 8 0 1.767249 -2.132774 -0.066431 23 8 0 1.516765 2.298843 -0.086936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2469763 1.1351944 0.8032731 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4289443441 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= 29.599569 Diff= 0.253D+02 RMSDP= 0.188D+00. It= 2 PL= 0.979D-01 DiagD=T ESCF= 3.192103 Diff=-0.264D+02 RMSDP= 0.829D-02. It= 3 PL= 0.388D-01 DiagD=F ESCF= 1.289571 Diff=-0.190D+01 RMSDP= 0.456D-02. It= 4 PL= 0.938D-02 DiagD=F ESCF= 0.866078 Diff=-0.423D+00 RMSDP= 0.719D-03. It= 5 PL= 0.292D-02 DiagD=F ESCF= 0.995747 Diff= 0.130D+00 RMSDP= 0.276D-03. It= 6 PL= 0.175D-02 DiagD=F ESCF= 0.994031 Diff=-0.172D-02 RMSDP= 0.257D-03. It= 7 PL= 0.452D-03 DiagD=F ESCF= 0.993028 Diff=-0.100D-02 RMSDP= 0.323D-04. It= 8 PL= 0.166D-03 DiagD=F ESCF= 0.993430 Diff= 0.402D-03 RMSDP= 0.185D-04. It= 9 PL= 0.127D-03 DiagD=F ESCF= 0.993423 Diff=-0.653D-05 RMSDP= 0.294D-04. It= 10 PL= 0.158D-04 DiagD=F ESCF= 0.993413 Diff=-0.103D-04 RMSDP= 0.206D-05. It= 11 PL= 0.975D-05 DiagD=F ESCF= 0.993419 Diff= 0.595D-05 RMSDP= 0.115D-05. It= 12 PL= 0.587D-05 DiagD=F ESCF= 0.993419 Diff=-0.241D-07 RMSDP= 0.187D-05. It= 13 PL= 0.139D-05 DiagD=F ESCF= 0.993419 Diff=-0.405D-07 RMSDP= 0.143D-06. It= 14 PL= 0.815D-06 DiagD=F ESCF= 0.993419 Diff= 0.225D-07 RMSDP= 0.878D-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= 55 Difference= 1.7304356298D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.2825061726D-04 Energy= 0.036508187662 NIter= 15. Dipole moment= -1.858753 -0.094656 -0.421040 ********************************************************************** 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 -- -1.65584 -1.47384 -1.46071 -1.37231 -1.24962 Alpha occ. eigenvalues -- -1.23423 -1.17737 -0.96103 -0.92008 -0.88056 Alpha occ. eigenvalues -- -0.82864 -0.81740 -0.70640 -0.68745 -0.66175 Alpha occ. eigenvalues -- -0.64387 -0.63966 -0.59895 -0.57906 -0.57062 Alpha occ. eigenvalues -- -0.56074 -0.55745 -0.54069 -0.53631 -0.52269 Alpha occ. eigenvalues -- -0.50062 -0.46745 -0.45901 -0.45426 -0.45268 Alpha occ. eigenvalues -- -0.44039 -0.42796 -0.38677 -0.34558 Alpha virt. eigenvalues -- -0.00767 0.01071 0.02379 0.04798 0.06222 Alpha virt. eigenvalues -- 0.07388 0.08648 0.09542 0.10933 0.11110 Alpha virt. eigenvalues -- 0.11802 0.12527 0.12813 0.12852 0.13804 Alpha virt. eigenvalues -- 0.14134 0.14284 0.14432 0.15338 0.15406 Alpha virt. eigenvalues -- 0.15515 0.15992 0.17037 0.18073 0.18630 Alpha virt. eigenvalues -- 0.18745 0.22131 0.22434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188252 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190633 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.046332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.044000 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 0.857337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855123 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893389 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875365 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874660 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 0.893536 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853779 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.194340 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198656 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.670277 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827933 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 3.670279 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.827943 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264951 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.275819 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.277175 Mulliken atomic charges: 1 1 C -0.188252 2 C -0.190633 3 C -0.046332 4 C -0.181122 5 C -0.181793 6 C -0.044000 7 H 0.142663 8 H 0.142694 9 H 0.144877 10 H 0.106611 11 H 0.124635 12 H 0.125340 13 H 0.106464 14 H 0.146221 15 C -0.194340 16 C -0.198656 17 C 0.329723 18 H 0.172067 19 C 0.329721 20 H 0.172057 21 O -0.264951 22 O -0.275819 23 O -0.277175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045589 2 C -0.047939 3 C 0.098545 4 C 0.050124 5 C 0.050011 6 C 0.102221 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 -0.022274 16 C -0.026599 17 C 0.329723 18 H 0.000000 19 C 0.329721 20 H 0.000000 21 O -0.264951 22 O -0.275819 23 O -0.277175 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.136508 2 C -0.142096 3 C 0.083029 4 C -0.116222 5 C -0.118343 6 C 0.088321 7 H 0.127209 8 H 0.127231 9 H 0.096296 10 H 0.065936 11 H 0.076617 12 H 0.077777 13 H 0.065930 14 H 0.097126 15 C -0.366860 16 C -0.371544 17 C 1.189546 18 H 0.142331 19 C 1.189651 20 H 0.142407 21 O -0.846744 22 O -0.735266 23 O -0.735359 Sum of APT charges= 0.00046 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009299 2 C -0.014865 3 C 0.179325 4 C 0.026331 5 C 0.025363 6 C 0.185447 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 -0.224529 16 C -0.229137 17 C 1.189546 18 H 0.000000 19 C 1.189651 20 H 0.000000 21 O -0.846744 22 O -0.735266 23 O -0.735359 Sum of APT charges= 0.00046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.106742368 0.066867904 0.073997227 2 6 -0.108184647 0.067821751 -0.074462796 3 6 0.042167587 -0.031438667 0.004259840 4 6 0.002092448 0.039850558 -0.000423925 5 6 0.001913820 0.040162461 0.000229300 6 6 0.042214276 -0.030198805 -0.001338925 7 1 -0.001279106 0.004361336 -0.000142883 8 1 -0.001266969 0.004480382 0.000120265 9 1 -0.002199406 0.012941511 0.011083641 10 1 0.001750460 0.000762995 -0.001121454 11 1 0.004276952 0.011994814 0.000368917 12 1 0.004325510 0.012119866 -0.000433267 13 1 0.001777319 0.000798994 0.001106321 14 1 -0.001801857 0.010666185 -0.009674423 15 6 0.033934834 0.003918578 0.104372886 16 6 0.035358311 -0.000957448 -0.108405210 17 6 0.025228480 -0.059032891 -0.002200457 18 1 -0.003398999 -0.041751485 0.001126944 19 6 0.023990286 -0.059145313 0.002811236 20 1 -0.003191242 -0.042144997 -0.000839268 21 8 0.003389499 -0.004368395 0.000017826 22 8 0.002625370 -0.003590256 0.005326160 23 8 0.003019443 -0.004119079 -0.005777953 ------------------------------------------------------------------- Cartesian Forces: Max 0.108405210 RMS 0.036059084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089665834 RMS 0.020335415 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00921 0.00626 0.01057 0.01211 0.01569 Eigenvalues --- 0.01873 0.01888 0.02204 0.02413 0.02675 Eigenvalues --- 0.02863 0.03318 0.03465 0.03851 0.04401 Eigenvalues --- 0.04523 0.04833 0.05166 0.06108 0.08120 Eigenvalues --- 0.08355 0.08414 0.08726 0.09158 0.10032 Eigenvalues --- 0.10778 0.11328 0.11551 0.11824 0.13028 Eigenvalues --- 0.13320 0.15292 0.17458 0.17620 0.18495 Eigenvalues --- 0.21633 0.22366 0.26842 0.29439 0.29700 Eigenvalues --- 0.31273 0.31942 0.32609 0.32780 0.33248 Eigenvalues --- 0.35729 0.35916 0.36245 0.36859 0.38343 Eigenvalues --- 0.40573 0.41779 0.43008 0.46108 0.47160 Eigenvalues --- 0.50044 0.53245 0.57030 0.69179 0.70126 Eigenvalues --- 0.80419 1.14621 1.188121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03227 -0.04336 0.00422 0.06034 -0.13377 R6 R7 R8 R9 R10 1 -0.04336 0.00321 0.04462 -0.07981 -0.02366 R11 R12 R13 R14 R15 1 -0.01385 0.33523 0.11540 -0.00100 0.00633 R16 R17 R18 R19 R20 1 0.00013 -0.02735 -0.00096 0.00741 -0.01326 R21 R22 R23 R24 R25 1 0.43108 0.15504 0.17390 0.00633 0.01900 R26 R27 R28 R29 R30 1 -0.08725 -0.06441 -0.02347 -0.01776 -0.03410 R31 R32 R33 R34 R35 1 -0.02801 0.00448 0.00277 0.01458 0.00431 A1 A2 A3 A4 A5 1 0.03570 -0.03078 -0.00392 0.02722 -0.02818 A6 A7 A8 A9 A10 1 0.00008 0.01313 0.02308 0.02594 0.02859 A11 A12 A13 A14 A15 1 -0.02050 0.01408 -0.01292 -0.00202 -0.01083 A16 A17 A18 A19 A20 1 0.03255 -0.00496 -0.01401 0.01817 -0.02452 A21 A22 A23 A24 A25 1 -0.01123 0.01447 0.02383 0.03580 0.01433 A26 A27 A28 A29 A30 1 0.05019 0.02061 0.01924 0.05138 0.03809 A31 A32 A33 A34 A35 1 -0.01392 0.01084 0.00301 -0.01490 0.03062 A36 A37 D1 D2 D3 1 -0.01598 -0.00419 -0.01387 -0.00849 -0.00802 D4 D5 D6 D7 D8 1 -0.00263 0.16978 -0.07403 0.16663 -0.07717 D9 D10 D11 D12 D13 1 -0.14236 0.06105 -0.15077 0.05264 0.13791 D14 D15 D16 D17 D18 1 0.12515 0.10818 -0.05528 -0.06803 -0.08500 D19 D20 D21 D22 D23 1 0.00949 -0.03480 -0.01042 0.02609 -0.01820 D24 D25 D26 D27 D28 1 0.00618 0.04773 0.00344 0.02782 -0.16203 D29 D30 D31 D32 D33 1 0.06780 -0.13001 0.09981 -0.14758 0.08225 D34 D35 D36 D37 D38 1 -0.01785 0.24392 -0.21979 0.04197 -0.00921 D39 D40 D41 D42 D43 1 0.00058 0.18686 0.19665 0.03939 0.00452 D44 D45 D46 D47 D48 1 -0.20725 -0.24212 0.03397 0.02633 -0.04504 D49 1 -0.01782 RFO step: Lambda0=4.857802452D-02 Lambda=-9.92324535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.01863742 RMS(Int)= 0.00032275 Iteration 2 RMS(Cart)= 0.00028483 RMS(Int)= 0.00019422 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65930 -0.04584 0.00000 -0.01687 -0.01688 2.64242 R2 2.61472 0.05169 0.00000 0.01437 0.01440 2.62912 R3 2.07794 0.00049 0.00000 0.00104 0.00104 2.07899 R4 3.96819 0.08953 0.00000 0.09256 0.09242 4.06061 R5 3.98221 0.02728 0.00000 0.00641 0.00652 3.98872 R6 2.61463 0.04978 0.00000 0.01518 0.01517 2.62981 R7 2.07792 0.00045 0.00000 0.00064 0.00064 2.07856 R8 3.96842 0.08597 0.00000 0.08559 0.08552 4.05394 R9 4.00658 0.02137 0.00000 0.02199 0.02209 4.02867 R10 2.81375 0.00867 0.00000 -0.00116 -0.00123 2.81252 R11 2.08311 0.01498 0.00000 0.00091 0.00085 2.08396 R12 3.28555 -0.00214 0.00000 0.10552 0.10558 3.39113 R13 3.88167 -0.01114 0.00000 0.04232 0.04210 3.92377 R14 2.87570 0.00171 0.00000 -0.00321 -0.00326 2.87244 R15 2.12874 0.00033 0.00000 0.00143 0.00143 2.13017 R16 2.12396 0.00527 0.00000 0.00305 0.00305 2.12701 R17 2.81360 -0.00235 0.00000 -0.00451 -0.00449 2.80911 R18 2.12395 0.01449 0.00000 0.00568 0.00563 2.12958 R19 2.12876 0.00037 0.00000 0.00173 0.00173 2.13049 R20 2.08310 0.00760 0.00000 -0.00093 -0.00093 2.08216 R21 3.31508 -0.00056 0.00000 0.13625 0.13638 3.45147 R22 3.88274 -0.03350 0.00000 0.04721 0.04712 3.92987 R23 4.22659 -0.00988 0.00000 0.05732 0.05742 4.28401 R24 3.83835 0.04476 0.00000 0.03661 0.03664 3.87499 R25 3.83631 0.01772 0.00000 0.02174 0.02184 3.85814 R26 4.26661 0.02592 0.00000 0.00011 -0.00001 4.26661 R27 2.64315 0.08967 0.00000 0.01560 0.01577 2.65893 R28 2.81437 0.03814 0.00000 -0.00398 -0.00397 2.81041 R29 2.06366 0.01569 0.00000 -0.00067 -0.00058 2.06308 R30 2.81437 0.03417 0.00000 -0.00847 -0.00837 2.80600 R31 2.06368 0.02564 0.00000 -0.00327 -0.00326 2.06042 R32 2.66442 0.00119 0.00000 0.00052 0.00042 2.66483 R33 2.30570 0.00608 0.00000 0.00105 0.00105 2.30676 R34 2.66443 0.00568 0.00000 0.00425 0.00419 2.66862 R35 2.30570 -0.00490 0.00000 0.00076 0.00081 2.30651 A1 2.06468 -0.00131 0.00000 0.00680 0.00661 2.07129 A2 2.09130 0.00092 0.00000 -0.00245 -0.00235 2.08895 A3 2.11301 0.00195 0.00000 -0.00355 -0.00348 2.10953 A4 2.06453 -0.00814 0.00000 0.00341 0.00323 2.06775 A5 2.09136 0.00490 0.00000 -0.00116 -0.00108 2.09028 A6 2.11309 0.00425 0.00000 -0.00234 -0.00224 2.11085 A7 2.09994 0.01090 0.00000 0.00745 0.00709 2.10703 A8 2.10793 -0.00146 0.00000 0.00389 0.00367 2.11160 A9 2.01997 -0.00957 0.00000 0.00173 0.00151 2.02148 A10 1.98453 0.00202 0.00000 0.00600 0.00585 1.99038 A11 1.86950 0.00733 0.00000 -0.00082 -0.00077 1.86873 A12 1.92643 -0.01880 0.00000 -0.00099 -0.00097 1.92546 A13 1.90393 -0.00620 0.00000 -0.00307 -0.00303 1.90090 A14 1.92052 0.00808 0.00000 0.00053 0.00057 1.92109 A15 1.85350 0.00810 0.00000 -0.00230 -0.00232 1.85118 A16 1.98447 -0.01124 0.00000 0.00415 0.00405 1.98852 A17 1.92046 0.01755 0.00000 0.00233 0.00230 1.92276 A18 1.90388 -0.00273 0.00000 -0.00205 -0.00200 1.90188 A19 1.92654 -0.01765 0.00000 -0.00048 -0.00044 1.92611 A20 1.86966 0.01183 0.00000 -0.00119 -0.00115 1.86850 A21 1.85340 0.00313 0.00000 -0.00344 -0.00345 1.84995 A22 2.10021 0.01795 0.00000 0.01081 0.01019 2.11040 A23 2.10816 -0.00638 0.00000 0.00291 0.00231 2.11048 A24 2.01957 -0.01060 0.00000 0.00565 0.00510 2.02468 A25 1.87071 -0.00984 0.00000 -0.00095 -0.00091 1.86980 A26 2.21552 -0.01063 0.00000 0.00127 0.00074 2.21626 A27 2.10673 0.00984 0.00000 0.01602 0.01572 2.12245 A28 1.87072 -0.02067 0.00000 -0.00026 -0.00050 1.87022 A29 2.21553 -0.01047 0.00000 0.00360 0.00244 2.21797 A30 2.10669 0.02056 0.00000 0.02408 0.02336 2.13005 A31 1.90076 0.00415 0.00000 -0.00119 -0.00116 1.89960 A32 2.35441 -0.00202 0.00000 0.00123 0.00121 2.35562 A33 2.02798 -0.00217 0.00000 -0.00008 -0.00010 2.02788 A34 1.90075 0.01135 0.00000 -0.00059 -0.00046 1.90029 A35 2.35443 0.00006 0.00000 0.00728 0.00718 2.36161 A36 2.02797 -0.01138 0.00000 -0.00673 -0.00678 2.02119 A37 1.88176 0.01494 0.00000 0.00306 0.00301 1.88477 D1 0.00000 -0.00438 0.00000 -0.00730 -0.00721 -0.00721 D2 -2.96320 -0.01104 0.00000 -0.00647 -0.00641 -2.96961 D3 2.96336 0.00548 0.00000 -0.00271 -0.00264 2.96072 D4 0.00016 -0.00118 0.00000 -0.00188 -0.00184 -0.00168 D5 -0.56623 0.00856 0.00000 0.04474 0.04480 -0.52143 D6 2.94126 0.00764 0.00000 -0.01823 -0.01819 2.92307 D7 2.75591 -0.00131 0.00000 0.03995 0.04004 2.79594 D8 -0.01978 -0.00224 0.00000 -0.02301 -0.02296 -0.04274 D9 0.56677 -0.00791 0.00000 -0.03294 -0.03295 0.53382 D10 -2.94098 -0.01025 0.00000 0.00908 0.00915 -2.93183 D11 -2.75553 -0.00111 0.00000 -0.03363 -0.03362 -2.78916 D12 0.01990 -0.00345 0.00000 0.00839 0.00848 0.02838 D13 -0.54318 0.00753 0.00000 0.03257 0.03259 -0.51059 D14 1.56151 0.00608 0.00000 0.03185 0.03186 1.59337 D15 -2.71111 0.01006 0.00000 0.02816 0.02819 -2.68292 D16 2.94691 0.00839 0.00000 -0.00779 -0.00780 2.93911 D17 -1.23158 0.00693 0.00000 -0.00850 -0.00853 -1.24011 D18 0.77898 0.01092 0.00000 -0.01220 -0.01220 0.76678 D19 0.00109 -0.00079 0.00000 0.00353 0.00353 0.00461 D20 -2.17009 0.01715 0.00000 -0.00074 -0.00073 -2.17083 D21 2.08643 0.00505 0.00000 0.00327 0.00327 2.08970 D22 -2.08414 -0.00706 0.00000 0.00285 0.00286 -2.08128 D23 2.02787 0.01088 0.00000 -0.00142 -0.00140 2.02647 D24 0.00121 -0.00122 0.00000 0.00259 0.00261 0.00381 D25 2.17220 -0.01781 0.00000 0.00710 0.00707 2.17927 D26 0.00102 0.00013 0.00000 0.00282 0.00281 0.00383 D27 -2.02564 -0.01196 0.00000 0.00684 0.00682 -2.01882 D28 0.54142 -0.00744 0.00000 -0.04164 -0.04167 0.49975 D29 -2.94831 -0.00609 0.00000 0.01764 0.01774 -2.93056 D30 2.70932 -0.00644 0.00000 -0.03583 -0.03592 2.67340 D31 -0.78041 -0.00509 0.00000 0.02345 0.02349 -0.75691 D32 -1.56327 -0.00525 0.00000 -0.04082 -0.04086 -1.60414 D33 1.23019 -0.00391 0.00000 0.01846 0.01855 1.24874 D34 0.00019 -0.00333 0.00000 -0.01121 -0.01123 -0.01104 D35 2.69361 -0.02293 0.00000 0.05895 0.05866 2.75227 D36 -2.69326 0.01871 0.00000 -0.05347 -0.05328 -2.74654 D37 0.00016 -0.00089 0.00000 0.01669 0.01661 0.01677 D38 0.00726 0.00623 0.00000 0.00676 0.00671 0.01397 D39 -3.12403 0.01154 0.00000 0.01185 0.01182 -3.11221 D40 2.73429 -0.02004 0.00000 0.04167 0.04171 2.77600 D41 -0.39701 -0.01473 0.00000 0.04677 0.04682 -0.35018 D42 -0.00758 -0.00060 0.00000 0.01219 0.01221 0.00463 D43 3.12379 0.00282 0.00000 0.00626 0.00633 3.13012 D44 -2.73460 0.02618 0.00000 -0.04693 -0.04735 -2.78195 D45 0.39677 0.02960 0.00000 -0.05286 -0.05323 0.34354 D46 -0.01198 -0.00672 0.00000 0.00090 0.00095 -0.01103 D47 3.12149 -0.01092 0.00000 -0.00311 -0.00307 3.11842 D48 0.01209 0.00472 0.00000 -0.00784 -0.00793 0.00416 D49 -3.12143 0.00197 0.00000 -0.00325 -0.00342 -3.12485 Item Value Threshold Converged? Maximum Force 0.089666 0.000450 NO RMS Force 0.020335 0.000300 NO Maximum Displacement 0.070348 0.001800 NO RMS Displacement 0.018659 0.001200 NO Predicted change in Energy=-1.179380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013666 0.006295 0.003568 2 6 0 -0.013659 0.006449 1.401877 3 6 0 1.209442 0.028777 2.065330 4 6 0 2.390903 0.701316 1.459579 5 6 0 2.390761 0.702839 -0.060450 6 6 0 1.206556 0.037227 -0.664059 7 1 0 -0.950537 -0.182762 -0.541285 8 1 0 -0.949936 -0.180734 1.947939 9 1 0 1.271242 -0.166875 3.148857 10 1 0 2.388809 1.767325 1.826031 11 1 0 3.342974 0.241228 1.845298 12 1 0 3.341557 0.239606 -0.449503 13 1 0 2.392664 1.769382 -0.425866 14 1 0 1.265689 -0.166372 -1.745303 15 6 0 1.357453 -1.643200 1.430624 16 6 0 1.357435 -1.648077 0.023589 17 6 0 2.775975 -1.729236 1.868989 18 1 0 0.536585 -1.935411 2.088403 19 6 0 2.774420 -1.721365 -0.414166 20 1 0 0.533854 -1.930315 -0.632821 21 8 0 3.603788 -1.765608 0.727946 22 8 0 3.343431 -1.785938 2.948269 23 8 0 3.349109 -1.764065 -1.490111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398309 0.000000 3 C 2.397366 1.391634 0.000000 4 C 2.895683 2.503616 1.488319 0.000000 5 C 2.504105 2.899068 2.523651 1.520030 0.000000 6 C 1.391268 2.399576 2.729404 2.520622 1.486515 7 H 1.100152 2.165507 3.391858 3.993780 3.489953 8 H 2.166139 1.099925 2.172692 3.489658 3.996822 9 H 3.402032 2.175535 1.102783 2.204780 3.508472 10 H 3.492060 3.008729 2.114408 1.127238 2.166089 11 H 3.835909 3.393925 2.155344 1.125566 2.179832 12 H 3.393704 3.839198 3.303747 2.182089 1.126925 13 H 3.013854 3.498424 3.261254 2.166949 1.127406 14 H 2.173732 3.401667 3.816041 3.505746 2.204551 15 C 2.576294 2.145254 1.794509 2.562345 2.965624 16 C 2.148783 2.552848 2.646214 2.941050 2.569365 17 C 3.778090 3.318562 2.362876 2.494690 3.128277 18 H 2.901644 2.131878 2.076368 3.284242 3.875036 19 C 3.306469 3.749232 3.414682 3.086647 2.479733 20 H 2.110741 2.861961 3.402128 3.840866 3.272493 21 O 4.092718 4.084152 3.277393 2.844660 2.861160 22 O 4.811805 4.107801 2.937121 3.051219 4.019202 23 O 4.083321 4.775617 4.520356 3.961936 3.007986 6 7 8 9 10 6 C 0.000000 7 H 2.171756 0.000000 8 H 3.394186 2.489225 0.000000 9 H 3.818923 4.307401 2.525080 0.000000 10 H 3.254460 4.534122 3.867431 2.596142 0.000000 11 H 3.301934 4.930495 4.314819 2.481509 1.799938 12 H 2.155277 4.313803 4.933693 4.171285 2.901673 13 H 2.112806 3.873136 4.539921 4.217264 2.251901 14 H 1.101833 2.522218 4.306882 4.894162 4.213669 15 C 2.689666 3.368697 2.780371 2.267000 3.584930 16 C 1.826438 2.791588 3.343677 3.459579 3.997187 17 C 3.464073 4.699777 4.035654 2.518582 3.518193 18 H 3.451986 3.492645 2.303989 2.189065 4.148473 19 C 2.369238 4.032216 4.671607 4.167867 4.163909 20 H 2.079597 2.294720 3.452968 4.237281 4.812417 21 O 3.306753 4.985803 4.973591 3.722570 3.894044 22 O 4.575924 5.760670 4.691518 2.637341 3.846609 23 O 2.918483 4.678434 5.727906 5.328093 4.938592 11 12 13 14 15 11 H 0.000000 12 H 2.294801 0.000000 13 H 2.897676 1.800325 0.000000 14 H 4.168172 2.480553 2.599640 0.000000 15 C 2.768630 3.319112 4.020439 3.503706 0.000000 16 C 3.290967 2.779191 3.598991 2.309296 1.407044 17 C 2.050555 3.093804 4.201620 4.217418 1.487203 18 H 3.559870 4.363431 4.846862 4.284669 1.091734 19 C 3.046342 2.041641 3.511579 2.542872 2.327479 20 H 4.329876 3.553218 4.145571 2.210134 2.240214 21 O 2.311685 2.340092 3.910787 3.760482 2.356855 22 O 2.307801 3.955715 4.992899 5.382343 2.503543 23 O 3.891811 2.257791 3.812171 2.637875 3.537230 16 17 18 19 20 16 C 0.000000 17 C 2.329023 0.000000 18 H 2.240493 2.259540 0.000000 19 C 1.484873 2.283169 3.364011 0.000000 20 H 1.090329 3.365501 2.721230 2.260886 0.000000 21 O 2.357125 1.410169 3.359675 1.412172 3.362040 22 O 3.537929 1.220683 2.939404 3.410852 4.553984 23 O 2.504298 3.407822 4.554713 1.220552 2.947582 21 22 23 21 O 0.000000 22 O 2.235628 0.000000 23 O 2.232631 4.438438 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 -2.164846 0.547134 -0.471729 2 6 0 -2.061115 -0.847227 -0.455462 3 6 0 -1.013698 -1.426363 0.254583 4 6 0 -0.457953 -0.763505 1.465723 5 6 0 -0.571768 0.752170 1.449366 6 6 0 -1.223431 1.294846 0.228480 7 1 0 -2.873859 1.032797 -1.158582 8 1 0 -2.689694 -1.449415 -1.127841 9 1 0 -0.772953 -2.496370 0.139446 10 1 0 -1.027673 -1.163149 2.352498 11 1 0 0.614250 -1.068692 1.621099 12 1 0 0.443618 1.219577 1.592482 13 1 0 -1.192817 1.082579 2.330373 14 1 0 -1.141165 2.383563 0.080284 15 6 0 -0.004989 -0.729926 -1.056044 16 6 0 -0.106739 0.673287 -1.076334 17 6 0 1.247695 -1.067859 -0.329163 18 1 0 -0.471272 -1.432310 -1.749673 19 6 0 1.072514 1.208486 -0.349853 20 1 0 -0.678397 1.280874 -1.778375 21 8 0 1.867300 0.127403 0.090379 22 8 0 1.828359 -2.103695 -0.046430 23 8 0 1.491332 2.321827 -0.076338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390289 1.1102960 0.7931321 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.8417562948 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.133768 Diff= 0.108D+02 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.677509 Diff=-0.135D+02 RMSDP= 0.529D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= 0.767534 Diff=-0.910D+00 RMSDP= 0.244D-02. It= 4 PL= 0.467D-02 DiagD=F ESCF= 0.626983 Diff=-0.141D+00 RMSDP= 0.339D-03. It= 5 PL= 0.174D-02 DiagD=F ESCF= 0.665412 Diff= 0.384D-01 RMSDP= 0.158D-03. It= 6 PL= 0.767D-03 DiagD=F ESCF= 0.664870 Diff=-0.542D-03 RMSDP= 0.178D-03. It= 7 PL= 0.117D-03 DiagD=F ESCF= 0.664437 Diff=-0.433D-03 RMSDP= 0.298D-04. It= 8 PL= 0.622D-04 DiagD=F ESCF= 0.664614 Diff= 0.177D-03 RMSDP= 0.204D-04. It= 9 PL= 0.432D-04 DiagD=F ESCF= 0.664607 Diff=-0.689D-05 RMSDP= 0.334D-04. It= 10 PL= 0.801D-05 DiagD=F ESCF= 0.664595 Diff=-0.121D-04 RMSDP= 0.374D-05. 4-point extrapolation. It= 11 PL= 0.651D-05 DiagD=F ESCF= 0.664601 Diff= 0.604D-05 RMSDP= 0.267D-05. It= 12 PL= 0.604D-05 DiagD=F ESCF= 0.664601 Diff= 0.327D-06 RMSDP= 0.140D-04. It= 13 PL= 0.601D-05 DiagD=F ESCF= 0.664599 Diff=-0.211D-05 RMSDP= 0.274D-05. It= 14 PL= 0.451D-05 DiagD=F ESCF= 0.664601 Diff= 0.167D-05 RMSDP= 0.185D-05. 3-point extrapolation. It= 15 PL= 0.316D-05 DiagD=F ESCF= 0.664601 Diff=-0.566D-07 RMSDP= 0.383D-05. It= 16 PL= 0.125D-04 DiagD=F ESCF= 0.664601 Diff=-0.411D-07 RMSDP= 0.240D-05. It= 17 PL= 0.411D-05 DiagD=F ESCF= 0.664601 Diff= 0.748D-07 RMSDP= 0.165D-05. It= 18 PL= 0.288D-05 DiagD=F ESCF= 0.664601 Diff=-0.446D-07 RMSDP= 0.354D-05. It= 19 PL= 0.263D-06 DiagD=F ESCF= 0.664601 Diff=-0.124D-06 RMSDP= 0.574D-07. Energy= 0.024424102707 NIter= 20. Dipole moment= -1.926202 -0.124949 -0.395685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.085768266 0.059470738 0.056820357 2 6 -0.087251704 0.060224411 -0.057595909 3 6 0.034943929 -0.033202983 -0.000979704 4 6 0.001134287 0.034653717 0.001382620 5 6 0.001340577 0.035256302 -0.001332210 6 6 0.033910901 -0.030964035 0.003184193 7 1 -0.000783595 0.004069254 -0.000687144 8 1 -0.000771275 0.004142025 0.000664901 9 1 -0.002505762 0.012320026 0.008981821 10 1 0.001573322 0.000468668 -0.000925985 11 1 0.003027885 0.010991154 0.000097058 12 1 0.002575773 0.011921568 0.000317708 13 1 0.001670013 0.000510211 0.001017658 14 1 -0.001989475 0.010094193 -0.008145542 15 6 0.028629456 0.008206005 0.082354759 16 6 0.030237346 0.003343536 -0.084239881 17 6 0.018896580 -0.050523726 -0.002437435 18 1 -0.002029175 -0.039641724 0.001236028 19 6 0.018712352 -0.051934791 0.003487690 20 1 -0.002060829 -0.040589616 -0.001564980 21 8 0.002475124 -0.003141457 -0.000024804 22 8 0.001893053 -0.002311767 0.003942562 23 8 0.002139482 -0.003361710 -0.005553762 ------------------------------------------------------------------- Cartesian Forces: Max 0.087251704 RMS 0.029803885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072112520 RMS 0.016166776 Search for a saddle point. Step number 2 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01602 0.00627 0.01057 0.01214 0.01569 Eigenvalues --- 0.01873 0.01888 0.02192 0.02413 0.02674 Eigenvalues --- 0.02866 0.03315 0.03459 0.03847 0.04361 Eigenvalues --- 0.04529 0.04839 0.05159 0.06074 0.08109 Eigenvalues --- 0.08350 0.08406 0.08721 0.09148 0.10030 Eigenvalues --- 0.10776 0.11328 0.11543 0.11806 0.13024 Eigenvalues --- 0.13329 0.15289 0.17452 0.17613 0.18492 Eigenvalues --- 0.21632 0.22358 0.26733 0.29431 0.29697 Eigenvalues --- 0.31247 0.31940 0.32601 0.32775 0.33237 Eigenvalues --- 0.35729 0.35914 0.36247 0.36857 0.38334 Eigenvalues --- 0.40572 0.41774 0.43007 0.46111 0.47196 Eigenvalues --- 0.50002 0.53262 0.56870 0.69165 0.70056 Eigenvalues --- 0.80154 1.14620 1.188071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03845 -0.04807 0.00396 0.07508 -0.11097 R6 R7 R8 R9 R10 1 -0.04706 0.00283 0.05542 -0.06376 -0.02333 R11 R12 R13 R14 R15 1 -0.01471 0.34457 0.12866 0.00164 0.00551 R16 R17 R18 R19 R20 1 -0.00028 -0.02670 -0.00219 0.00666 -0.01275 R21 R22 R23 R24 R25 1 0.45028 0.17505 0.17641 0.01636 0.03706 R26 R27 R28 R29 R30 1 -0.08431 -0.06613 -0.02065 -0.01852 -0.03190 R31 R32 R33 R34 R35 1 -0.02854 0.00335 0.00270 0.01254 0.00482 A1 A2 A3 A4 A5 1 0.03464 -0.03055 -0.00242 0.02462 -0.02726 A6 A7 A8 A9 A10 1 0.00242 0.01158 0.01927 0.02365 0.02704 A11 A12 A13 A14 A15 1 -0.01858 0.00956 -0.01311 -0.00131 -0.00691 A16 A17 A18 A19 A20 1 0.03079 -0.00478 -0.01459 0.01470 -0.02336 A21 A22 A23 A24 A25 1 -0.00647 0.01118 0.01838 0.02995 0.01372 A26 A27 A28 A29 A30 1 0.04615 0.01488 0.01808 0.04593 0.02562 A31 A32 A33 A34 A35 1 -0.01285 0.01004 0.00278 -0.01320 0.02655 A36 A37 D1 D2 D3 1 -0.01367 -0.00560 -0.01377 -0.01269 -0.00322 D4 D5 D6 D7 D8 1 -0.00214 0.17030 -0.06832 0.16245 -0.07617 D9 D10 D11 D12 D13 1 -0.14272 0.06075 -0.14694 0.05653 0.13837 D14 D15 D16 D17 D18 1 0.12564 0.11210 -0.05444 -0.06717 -0.08071 D19 D20 D21 D22 D23 1 0.00914 -0.02978 -0.01092 0.02456 -0.01436 D24 D25 D26 D27 D28 1 0.00450 0.04111 0.00219 0.02104 -0.16226 D29 D30 D31 D32 D33 1 0.06346 -0.13367 0.09205 -0.14669 0.07903 D34 D35 D36 D37 D38 1 -0.01849 0.23545 -0.21332 0.04062 -0.01079 D39 D40 D41 D42 D43 1 -0.00765 0.18017 0.18331 0.04167 0.01491 D44 D45 D46 D47 D48 1 -0.20214 -0.22889 0.03703 0.03466 -0.04832 D49 1 -0.02785 RFO step: Lambda0=3.730899613D-02 Lambda=-7.48687421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.01805840 RMS(Int)= 0.00024652 Iteration 2 RMS(Cart)= 0.00023334 RMS(Int)= 0.00014934 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64242 -0.03494 0.00000 -0.01143 -0.01146 2.63096 R2 2.62912 0.03942 0.00000 0.00892 0.00892 2.63804 R3 2.07899 0.00031 0.00000 0.00079 0.00079 2.07978 R4 4.06061 0.07211 0.00000 0.09814 0.09810 4.15871 R5 3.98872 0.02553 0.00000 0.02668 0.02670 4.01542 R6 2.62981 0.03819 0.00000 0.01026 0.01024 2.64005 R7 2.07856 0.00028 0.00000 0.00036 0.00036 2.07892 R8 4.05394 0.06921 0.00000 0.08922 0.08921 4.14315 R9 4.02867 0.02082 0.00000 0.03983 0.03986 4.06853 R10 2.81252 0.00706 0.00000 -0.00135 -0.00141 2.81110 R11 2.08396 0.01140 0.00000 -0.00011 -0.00018 2.08378 R12 3.39113 -0.00215 0.00000 0.10601 0.10598 3.49712 R13 3.92377 -0.00835 0.00000 0.05223 0.05209 3.97585 R14 2.87244 0.00121 0.00000 -0.00178 -0.00182 2.87062 R15 2.13017 0.00014 0.00000 0.00095 0.00095 2.13112 R16 2.12701 0.00402 0.00000 0.00230 0.00230 2.12931 R17 2.80911 -0.00131 0.00000 -0.00392 -0.00390 2.80521 R18 2.12958 0.01111 0.00000 0.00382 0.00377 2.13335 R19 2.13049 0.00016 0.00000 0.00125 0.00125 2.13174 R20 2.08216 0.00602 0.00000 -0.00118 -0.00118 2.08098 R21 3.45147 -0.00010 0.00000 0.14295 0.14299 3.59446 R22 3.92987 -0.02607 0.00000 0.06199 0.06201 3.99187 R23 4.28401 -0.00782 0.00000 0.05954 0.05965 4.34366 R24 3.87499 0.03633 0.00000 0.04161 0.04163 3.91662 R25 3.85814 0.01452 0.00000 0.03146 0.03156 3.88970 R26 4.26661 0.02222 0.00000 0.00458 0.00446 4.27107 R27 2.65893 0.06843 0.00000 0.00957 0.00972 2.66865 R28 2.81041 0.02875 0.00000 -0.00463 -0.00463 2.80578 R29 2.06308 0.01201 0.00000 -0.00144 -0.00138 2.06170 R30 2.80600 0.02576 0.00000 -0.00914 -0.00905 2.79696 R31 2.06042 0.01983 0.00000 -0.00428 -0.00429 2.05614 R32 2.66483 0.00077 0.00000 0.00054 0.00045 2.66529 R33 2.30676 0.00447 0.00000 0.00085 0.00085 2.30761 R34 2.66862 0.00406 0.00000 0.00339 0.00334 2.67196 R35 2.30651 -0.00373 0.00000 0.00112 0.00117 2.30768 A1 2.07129 -0.00172 0.00000 0.00603 0.00590 2.07719 A2 2.08895 0.00166 0.00000 -0.00134 -0.00128 2.08767 A3 2.10953 0.00121 0.00000 -0.00373 -0.00368 2.10585 A4 2.06775 -0.00688 0.00000 0.00250 0.00238 2.07013 A5 2.09028 0.00464 0.00000 -0.00004 0.00002 2.09030 A6 2.11085 0.00300 0.00000 -0.00242 -0.00235 2.10850 A7 2.10703 0.00831 0.00000 0.00541 0.00518 2.11220 A8 2.11160 -0.00151 0.00000 0.00216 0.00202 2.11362 A9 2.02148 -0.00771 0.00000 0.00154 0.00142 2.02290 A10 1.99038 0.00098 0.00000 0.00455 0.00443 1.99482 A11 1.86873 0.00609 0.00000 -0.00025 -0.00022 1.86851 A12 1.92546 -0.01454 0.00000 -0.00083 -0.00081 1.92465 A13 1.90090 -0.00442 0.00000 -0.00214 -0.00210 1.89879 A14 1.92109 0.00623 0.00000 0.00003 0.00006 1.92115 A15 1.85118 0.00618 0.00000 -0.00186 -0.00187 1.84931 A16 1.98852 -0.00923 0.00000 0.00378 0.00372 1.99224 A17 1.92276 0.01354 0.00000 0.00072 0.00068 1.92344 A18 1.90188 -0.00168 0.00000 -0.00147 -0.00143 1.90045 A19 1.92611 -0.01376 0.00000 -0.00018 -0.00014 1.92596 A20 1.86850 0.00954 0.00000 -0.00120 -0.00117 1.86733 A21 1.84995 0.00239 0.00000 -0.00218 -0.00218 1.84777 A22 2.11040 0.01383 0.00000 0.00783 0.00736 2.11775 A23 2.11048 -0.00538 0.00000 0.00139 0.00096 2.11144 A24 2.02468 -0.00856 0.00000 0.00451 0.00412 2.02880 A25 1.86980 -0.00775 0.00000 -0.00073 -0.00068 1.86912 A26 2.21626 -0.00915 0.00000 -0.00012 -0.00047 2.21578 A27 2.12245 0.00852 0.00000 0.01318 0.01295 2.13539 A28 1.87022 -0.01572 0.00000 0.00071 0.00048 1.87070 A29 2.21797 -0.00876 0.00000 0.00251 0.00162 2.21958 A30 2.13005 0.01687 0.00000 0.01813 0.01746 2.14751 A31 1.89960 0.00337 0.00000 -0.00101 -0.00099 1.89861 A32 2.35562 -0.00172 0.00000 0.00115 0.00114 2.35676 A33 2.02788 -0.00170 0.00000 -0.00016 -0.00017 2.02771 A34 1.90029 0.00875 0.00000 -0.00066 -0.00054 1.89975 A35 2.36161 -0.00035 0.00000 0.00532 0.00523 2.36684 A36 2.02119 -0.00836 0.00000 -0.00468 -0.00471 2.01648 A37 1.88477 0.01127 0.00000 0.00159 0.00154 1.88631 D1 -0.00721 -0.00327 0.00000 -0.00748 -0.00742 -0.01463 D2 -2.96961 -0.00830 0.00000 -0.00750 -0.00746 -2.97707 D3 2.96072 0.00420 0.00000 -0.00172 -0.00167 2.95906 D4 -0.00168 -0.00083 0.00000 -0.00174 -0.00171 -0.00339 D5 -0.52143 0.00468 0.00000 0.03951 0.03954 -0.48189 D6 2.92307 0.00658 0.00000 -0.01513 -0.01509 2.90798 D7 2.79594 -0.00292 0.00000 0.03342 0.03347 2.82941 D8 -0.04274 -0.00102 0.00000 -0.02122 -0.02117 -0.06391 D9 0.53382 -0.00389 0.00000 -0.02666 -0.02666 0.50716 D10 -2.93183 -0.00861 0.00000 0.00689 0.00694 -2.92488 D11 -2.78916 0.00136 0.00000 -0.02637 -0.02636 -2.81552 D12 0.02838 -0.00336 0.00000 0.00718 0.00725 0.03563 D13 -0.51059 0.00384 0.00000 0.02687 0.02687 -0.48372 D14 1.59337 0.00314 0.00000 0.02682 0.02682 1.62020 D15 -2.68292 0.00637 0.00000 0.02405 0.02408 -2.65884 D16 2.93911 0.00741 0.00000 -0.00510 -0.00513 2.93397 D17 -1.24011 0.00671 0.00000 -0.00515 -0.00518 -1.24530 D18 0.76678 0.00995 0.00000 -0.00792 -0.00793 0.75886 D19 0.00461 -0.00060 0.00000 0.00362 0.00362 0.00823 D20 -2.17083 0.01388 0.00000 0.00044 0.00045 -2.17038 D21 2.08970 0.00438 0.00000 0.00351 0.00351 2.09321 D22 -2.08128 -0.00586 0.00000 0.00252 0.00252 -2.07876 D23 2.02647 0.00863 0.00000 -0.00066 -0.00065 2.02582 D24 0.00381 -0.00088 0.00000 0.00240 0.00241 0.00623 D25 2.17927 -0.01424 0.00000 0.00596 0.00593 2.18521 D26 0.00383 0.00025 0.00000 0.00278 0.00277 0.00660 D27 -2.01882 -0.00926 0.00000 0.00585 0.00583 -2.01299 D28 0.49975 -0.00369 0.00000 -0.03642 -0.03643 0.46332 D29 -2.93056 -0.00521 0.00000 0.01510 0.01519 -2.91538 D30 2.67340 -0.00359 0.00000 -0.03274 -0.03281 2.64059 D31 -0.75691 -0.00511 0.00000 0.01878 0.01881 -0.73811 D32 -1.60414 -0.00252 0.00000 -0.03607 -0.03611 -1.64024 D33 1.24874 -0.00404 0.00000 0.01545 0.01551 1.26425 D34 -0.01104 -0.00273 0.00000 -0.01147 -0.01147 -0.02251 D35 2.75227 -0.02031 0.00000 0.05198 0.05174 2.80401 D36 -2.74654 0.01671 0.00000 -0.04648 -0.04630 -2.79284 D37 0.01677 -0.00087 0.00000 0.01698 0.01691 0.03368 D38 0.01397 0.00549 0.00000 0.00700 0.00694 0.02091 D39 -3.11221 0.00951 0.00000 0.00873 0.00870 -3.10351 D40 2.77600 -0.01738 0.00000 0.03620 0.03621 2.81221 D41 -0.35018 -0.01337 0.00000 0.03793 0.03797 -0.31221 D42 0.00463 -0.00076 0.00000 0.01227 0.01228 0.01691 D43 3.13012 0.00256 0.00000 0.01064 0.01068 3.14080 D44 -2.78195 0.02201 0.00000 -0.04341 -0.04373 -2.82568 D45 0.34354 0.02532 0.00000 -0.04504 -0.04533 0.29821 D46 -0.01103 -0.00606 0.00000 0.00069 0.00074 -0.01029 D47 3.11842 -0.00924 0.00000 -0.00065 -0.00063 3.11778 D48 0.00416 0.00421 0.00000 -0.00785 -0.00791 -0.00374 D49 -3.12485 0.00158 0.00000 -0.00666 -0.00676 -3.13161 Item Value Threshold Converged? Maximum Force 0.072113 0.000450 NO RMS Force 0.016167 0.000300 NO Maximum Displacement 0.075562 0.001800 NO RMS Displacement 0.018107 0.001200 NO Predicted change in Energy=-9.409363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024340 0.015518 0.004877 2 6 0 -0.024626 0.015326 1.397121 3 6 0 1.201061 0.055119 2.066345 4 6 0 2.387023 0.713290 1.455465 5 6 0 2.386142 0.717528 -0.063593 6 6 0 1.195232 0.073152 -0.671961 7 1 0 -0.958989 -0.188595 -0.539203 8 1 0 -0.958398 -0.185386 1.943050 9 1 0 1.265920 -0.146034 3.148588 10 1 0 2.398731 1.779830 1.821736 11 1 0 3.335947 0.243136 1.840353 12 1 0 3.332496 0.242792 -0.455379 13 1 0 2.404071 1.785719 -0.425794 14 1 0 1.255848 -0.142663 -1.750112 15 6 0 1.368387 -1.677242 1.437359 16 6 0 1.368664 -1.688063 0.025211 17 6 0 2.785176 -1.754634 1.874636 18 1 0 0.539148 -1.941770 2.095139 19 6 0 2.781934 -1.740063 -0.411388 20 1 0 0.535730 -1.933241 -0.630523 21 8 0 3.612088 -1.782532 0.732406 22 8 0 3.354506 -1.811730 2.953417 23 8 0 3.363098 -1.768971 -1.485017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392245 0.000000 3 C 2.398506 1.397052 0.000000 4 C 2.899270 2.511296 1.487571 0.000000 5 C 2.511560 2.904923 2.525835 1.519065 0.000000 6 C 1.395990 2.402603 2.738372 2.521128 1.484453 7 H 1.100570 2.159623 3.393243 3.998487 3.498167 8 H 2.160866 1.100115 2.176306 3.498170 4.003476 9 H 3.402028 2.181555 1.102687 2.204988 3.509807 10 H 3.505004 3.027611 2.113971 1.127741 2.164049 11 H 3.835663 3.397323 2.155031 1.126783 2.179951 12 H 3.395856 3.841063 3.307163 2.183257 1.128918 13 H 3.035831 3.515093 3.263888 2.165533 1.128070 14 H 2.178046 3.401419 3.821971 3.505415 2.204958 15 C 2.618612 2.192463 1.850594 2.598575 3.003932 16 C 2.200695 2.593247 2.689425 2.974757 2.613431 17 C 3.810881 3.354962 2.412753 2.534734 3.166630 18 H 2.918508 2.152974 2.103930 3.297448 3.891449 19 C 3.336243 3.772119 3.443980 3.108060 2.513438 20 H 2.124870 2.867447 3.416041 3.844835 3.282075 21 O 4.121395 4.110941 3.312010 2.872756 2.896008 22 O 4.842450 4.144722 2.984853 3.091215 4.054285 23 O 4.108396 4.792401 4.540251 3.969984 3.026147 6 7 8 9 10 6 C 0.000000 7 H 2.174121 0.000000 8 H 3.397536 2.482256 0.000000 9 H 3.827485 4.307185 2.530308 0.000000 10 H 3.252643 4.552254 3.891928 2.598605 0.000000 11 H 3.305038 4.929011 4.316894 2.479505 1.800041 12 H 2.154897 4.313927 4.934325 4.172589 2.901664 13 H 2.110635 3.901404 4.561017 4.219392 2.247544 14 H 1.101208 2.524661 4.306292 4.898711 4.214292 15 C 2.746469 3.396991 2.809855 2.298565 3.627768 16 C 1.902105 2.825763 3.369178 3.484809 4.039161 17 C 3.514809 4.722062 4.059749 2.553171 3.555920 18 H 3.485283 3.501114 2.313149 2.205135 4.169305 19 C 2.423483 4.051901 4.685134 4.184812 4.186088 20 H 2.112409 2.299199 3.451187 4.243697 4.824028 21 O 3.355146 5.005235 4.990579 3.744405 3.917818 22 O 4.621538 5.782664 4.718789 2.678586 3.885037 23 O 2.958736 4.698147 5.738877 5.338761 4.945564 11 12 13 14 15 11 H 0.000000 12 H 2.295734 0.000000 13 H 2.895406 1.800965 0.000000 14 H 4.167384 2.477373 2.605934 0.000000 15 C 2.778768 3.335672 4.066458 3.539431 0.000000 16 C 3.300678 2.795676 3.652758 2.356430 1.412190 17 C 2.072585 3.117409 4.239259 4.251599 1.484753 18 H 3.558203 4.368093 4.871059 4.305392 1.091002 19 C 3.051286 2.058341 3.546002 2.583179 2.328074 20 H 4.322390 3.547914 4.166927 2.231193 2.243878 21 O 2.325324 2.364517 3.941212 3.795252 2.354197 22 O 2.337035 3.980130 5.026334 5.414179 2.502236 23 O 3.886823 2.260150 3.831124 2.675006 3.539430 16 17 18 19 20 16 C 0.000000 17 C 2.330518 0.000000 18 H 2.244341 2.264571 0.000000 19 C 1.480087 2.286073 3.369488 0.000000 20 H 1.088061 3.371606 2.725677 2.265121 0.000000 21 O 2.354146 1.410409 3.365317 1.413939 3.368125 22 O 3.540233 1.221132 2.946148 3.413925 4.561237 23 O 2.503019 3.409027 4.563120 1.221174 2.958235 21 22 23 21 O 0.000000 22 O 2.236088 0.000000 23 O 2.231399 4.438648 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 -2.184976 0.505534 -0.500791 2 6 0 -2.058269 -0.880708 -0.475823 3 6 0 -1.018370 -1.444128 0.267764 4 6 0 -0.479510 -0.759299 1.473378 5 6 0 -0.621026 0.752959 1.448766 6 6 0 -1.282854 1.281173 0.229514 7 1 0 -2.882125 0.975232 -1.211158 8 1 0 -2.657338 -1.496357 -1.163098 9 1 0 -0.752289 -2.508707 0.159172 10 1 0 -1.043614 -1.162548 2.362746 11 1 0 0.598572 -1.044268 1.635159 12 1 0 0.386809 1.241256 1.591210 13 1 0 -1.247350 1.075500 2.329804 14 1 0 -1.208704 2.367829 0.067220 15 6 0 0.047064 -0.739356 -1.071207 16 6 0 -0.075195 0.667111 -1.105587 17 6 0 1.288692 -1.051211 -0.319142 18 1 0 -0.420073 -1.455103 -1.749274 19 6 0 1.069496 1.224113 -0.350545 20 1 0 -0.676024 1.258166 -1.793726 21 8 0 1.876234 0.157540 0.108606 22 8 0 1.884698 -2.074722 -0.021879 23 8 0 1.463046 2.343667 -0.062478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2312556 1.0868685 0.7836710 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.3859837136 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= 14.747127 Diff= 0.104D+02 RMSDP= 0.188D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 1.402193 Diff=-0.133D+02 RMSDP= 0.528D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= 0.496418 Diff=-0.906D+00 RMSDP= 0.245D-02. It= 4 PL= 0.463D-02 DiagD=F ESCF= 0.355461 Diff=-0.141D+00 RMSDP= 0.368D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= 0.393552 Diff= 0.381D-01 RMSDP= 0.190D-03. It= 6 PL= 0.765D-03 DiagD=F ESCF= 0.392830 Diff=-0.722D-03 RMSDP= 0.235D-03. It= 7 PL= 0.163D-03 DiagD=F ESCF= 0.392124 Diff=-0.706D-03 RMSDP= 0.481D-04. It= 8 PL= 0.891D-04 DiagD=F ESCF= 0.392385 Diff= 0.262D-03 RMSDP= 0.345D-04. 3-point extrapolation. It= 9 PL= 0.659D-04 DiagD=F ESCF= 0.392366 Diff=-0.195D-04 RMSDP= 0.631D-04. It= 10 PL= 0.240D-03 DiagD=F ESCF= 0.392345 Diff=-0.212D-04 RMSDP= 0.467D-04. It= 11 PL= 0.867D-04 DiagD=F ESCF= 0.392382 Diff= 0.374D-04 RMSDP= 0.331D-04. It= 12 PL= 0.602D-04 DiagD=F ESCF= 0.392364 Diff=-0.178D-04 RMSDP= 0.733D-04. It= 13 PL= 0.738D-05 DiagD=F ESCF= 0.392311 Diff=-0.530D-04 RMSDP= 0.309D-05. It= 14 PL= 0.535D-05 DiagD=F ESCF= 0.392345 Diff= 0.341D-04 RMSDP= 0.243D-05. 3-point extrapolation. It= 15 PL= 0.335D-05 DiagD=F ESCF= 0.392345 Diff=-0.972D-07 RMSDP= 0.523D-05. It= 16 PL= 0.134D-04 DiagD=F ESCF= 0.392345 Diff=-0.644D-07 RMSDP= 0.305D-05. It= 17 PL= 0.433D-05 DiagD=F ESCF= 0.392345 Diff= 0.120D-06 RMSDP= 0.216D-05. It= 18 PL= 0.325D-05 DiagD=F ESCF= 0.392345 Diff=-0.768D-07 RMSDP= 0.540D-05. It= 19 PL= 0.395D-06 DiagD=F ESCF= 0.392345 Diff=-0.279D-06 RMSDP= 0.710D-07. It= 20 PL= 0.176D-06 DiagD=F ESCF= 0.392345 Diff= 0.196D-06 RMSDP= 0.522D-07. Energy= 0.014418703594 NIter= 21. Dipole moment= -1.992202 -0.159777 -0.377284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066198235 0.051856287 0.040441529 2 6 -0.067661693 0.052563498 -0.041639875 3 6 0.026930522 -0.030004966 -0.003897907 4 6 0.000499525 0.029505507 0.002467609 5 6 0.000963665 0.030190400 -0.002221007 6 6 0.025072685 -0.026597205 0.005415202 7 1 -0.000447648 0.003622675 -0.000969326 8 1 -0.000437321 0.003668900 0.000963981 9 1 -0.002589883 0.011364270 0.007420478 10 1 0.001315570 0.000252045 -0.000733430 11 1 0.002041799 0.010015160 -0.000127217 12 1 0.001337036 0.011459631 0.000732288 13 1 0.001507742 0.000291715 0.000892181 14 1 -0.001962490 0.009066905 -0.006809054 15 6 0.023056944 0.007859859 0.061107207 16 6 0.024969513 0.002799463 -0.061068499 17 6 0.014450139 -0.042514948 -0.002240666 18 1 -0.001043296 -0.036540641 0.001548379 19 6 0.015022534 -0.044708624 0.003200684 20 1 -0.001533978 -0.037630487 -0.002430799 21 8 0.001924003 -0.002221367 -0.000024906 22 8 0.001362963 -0.001439259 0.002892326 23 8 0.001419902 -0.002858816 -0.004919178 ------------------------------------------------------------------- Cartesian Forces: Max 0.067661693 RMS 0.023756159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057855831 RMS 0.012612056 Search for a saddle point. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02862 0.00633 0.01058 0.01216 0.01569 Eigenvalues --- 0.01873 0.01888 0.02178 0.02412 0.02674 Eigenvalues --- 0.02873 0.03311 0.03449 0.03835 0.04304 Eigenvalues --- 0.04537 0.04848 0.05151 0.06022 0.08083 Eigenvalues --- 0.08341 0.08385 0.08711 0.09127 0.10024 Eigenvalues --- 0.10770 0.11327 0.11524 0.11761 0.13018 Eigenvalues --- 0.13344 0.15280 0.17438 0.17595 0.18484 Eigenvalues --- 0.21624 0.22340 0.26565 0.29411 0.29693 Eigenvalues --- 0.31201 0.31936 0.32586 0.32766 0.33209 Eigenvalues --- 0.35728 0.35909 0.36247 0.36854 0.38310 Eigenvalues --- 0.40568 0.41765 0.43002 0.46101 0.47256 Eigenvalues --- 0.49906 0.53289 0.56546 0.69132 0.69978 Eigenvalues --- 0.79626 1.14613 1.187991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05079 -0.05830 0.00350 0.09836 -0.07953 R6 R7 R8 R9 R10 1 -0.05551 0.00243 0.07531 -0.04285 -0.02194 R11 R12 R13 R14 R15 1 -0.01591 0.36290 0.14682 0.00543 0.00410 R16 R17 R18 R19 R20 1 -0.00060 -0.02438 -0.00291 0.00511 -0.01074 R21 R22 R23 R24 R25 1 0.46978 0.19334 0.18309 0.03448 0.06065 R26 R27 R28 R29 R30 1 -0.07282 -0.07214 -0.01501 -0.02005 -0.02560 R31 R32 R33 R34 R35 1 -0.02791 0.00193 0.00243 0.00963 0.00470 A1 A2 A3 A4 A5 1 0.03204 -0.03082 0.00095 0.02166 -0.02709 A6 A7 A8 A9 A10 1 0.00590 0.01158 0.01537 0.02158 0.02462 A11 A12 A13 A14 A15 1 -0.01552 0.00228 -0.01266 -0.00047 -0.00082 A16 A17 A18 A19 A20 1 0.02761 -0.00341 -0.01477 0.00705 -0.01994 A21 A22 A23 A24 A25 1 0.00060 0.00963 0.01405 0.02167 0.01320 A26 A27 A28 A29 A30 1 0.04441 0.00896 0.01693 0.04338 0.01070 A31 A32 A33 A34 A35 1 -0.01126 0.00837 0.00293 -0.01132 0.02047 A36 A37 D1 D2 D3 1 -0.00936 -0.00778 -0.01179 -0.01536 0.00287 D4 D5 D6 D7 D8 1 -0.00069 0.16490 -0.05788 0.15317 -0.06961 D9 D10 D11 D12 D13 1 -0.14125 0.06210 -0.14113 0.06222 0.13696 D14 D15 D16 D17 D18 1 0.12537 0.11704 -0.05546 -0.06705 -0.07538 D19 D20 D21 D22 D23 1 0.00738 -0.02027 -0.01062 0.02023 -0.00742 D24 D25 D26 D27 D28 1 0.00223 0.02868 0.00104 0.01069 -0.15694 D29 D30 D31 D32 D33 1 0.05488 -0.13479 0.07703 -0.14146 0.07036 D34 D35 D36 D37 D38 1 -0.01652 0.22320 -0.20509 0.03463 -0.01387 D39 D40 D41 D42 D43 1 -0.01736 0.17323 0.16974 0.04117 0.02449 D44 D45 D46 D47 D48 1 -0.19354 -0.21022 0.03983 0.04267 -0.04970 D49 1 -0.03711 RFO step: Lambda0=2.030434158D-02 Lambda=-5.80471173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.01975751 RMS(Int)= 0.00015073 Iteration 2 RMS(Cart)= 0.00017937 RMS(Int)= 0.00007756 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 -0.02454 0.00000 -0.00539 -0.00542 2.62554 R2 2.63804 0.02748 0.00000 0.00338 0.00336 2.64140 R3 2.07978 0.00019 0.00000 0.00034 0.00034 2.08012 R4 4.15871 0.05786 0.00000 0.10954 0.10958 4.26829 R5 4.01542 0.02296 0.00000 0.05839 0.05834 4.07376 R6 2.64005 0.02687 0.00000 0.00554 0.00551 2.64556 R7 2.07892 0.00018 0.00000 -0.00002 -0.00002 2.07890 R8 4.14315 0.05527 0.00000 0.09917 0.09919 4.24235 R9 4.06853 0.01943 0.00000 0.06622 0.06621 4.13474 R10 2.81110 0.00545 0.00000 -0.00029 -0.00034 2.81076 R11 2.08378 0.00842 0.00000 -0.00060 -0.00068 2.08309 R12 3.49712 -0.00081 0.00000 0.10284 0.10275 3.59987 R13 3.97585 -0.00551 0.00000 0.06361 0.06353 4.03938 R14 2.87062 0.00112 0.00000 0.00017 0.00013 2.87075 R15 2.13112 0.00001 0.00000 0.00008 0.00008 2.13120 R16 2.12931 0.00294 0.00000 0.00163 0.00163 2.13094 R17 2.80521 -0.00075 0.00000 -0.00198 -0.00196 2.80325 R18 2.13335 0.00830 0.00000 0.00242 0.00237 2.13572 R19 2.13174 0.00001 0.00000 0.00029 0.00029 2.13203 R20 2.08098 0.00478 0.00000 -0.00036 -0.00036 2.08062 R21 3.59446 0.00234 0.00000 0.14054 0.14056 3.73502 R22 3.99187 -0.01932 0.00000 0.07456 0.07462 4.06649 R23 4.34366 -0.00554 0.00000 0.06052 0.06066 4.40432 R24 3.91662 0.02956 0.00000 0.05235 0.05236 3.96898 R25 3.88970 0.01236 0.00000 0.04547 0.04555 3.93525 R26 4.27107 0.01860 0.00000 0.01702 0.01691 4.28797 R27 2.66865 0.05000 0.00000 0.00491 0.00503 2.67368 R28 2.80578 0.02210 0.00000 -0.00285 -0.00285 2.80293 R29 2.06170 0.00901 0.00000 -0.00172 -0.00168 2.06001 R30 2.79696 0.01994 0.00000 -0.00682 -0.00676 2.79020 R31 2.05614 0.01539 0.00000 -0.00354 -0.00355 2.05259 R32 2.66529 0.00037 0.00000 0.00034 0.00030 2.66559 R33 2.30761 0.00326 0.00000 0.00053 0.00053 2.30813 R34 2.67196 0.00277 0.00000 0.00191 0.00189 2.67385 R35 2.30768 -0.00289 0.00000 0.00103 0.00108 2.30876 A1 2.07719 -0.00169 0.00000 0.00378 0.00372 2.08091 A2 2.08767 0.00193 0.00000 0.00022 0.00024 2.08791 A3 2.10585 0.00060 0.00000 -0.00293 -0.00291 2.10294 A4 2.07013 -0.00556 0.00000 0.00069 0.00064 2.07077 A5 2.09030 0.00414 0.00000 0.00147 0.00149 2.09178 A6 2.10850 0.00199 0.00000 -0.00191 -0.00188 2.10662 A7 2.11220 0.00627 0.00000 0.00398 0.00391 2.11611 A8 2.11362 -0.00146 0.00000 -0.00014 -0.00019 2.11342 A9 2.02290 -0.00594 0.00000 0.00068 0.00066 2.02357 A10 1.99482 0.00033 0.00000 0.00210 0.00203 1.99684 A11 1.86851 0.00498 0.00000 0.00129 0.00131 1.86982 A12 1.92465 -0.01127 0.00000 -0.00230 -0.00227 1.92238 A13 1.89879 -0.00311 0.00000 -0.00082 -0.00078 1.89801 A14 1.92115 0.00481 0.00000 -0.00024 -0.00024 1.92091 A15 1.84931 0.00473 0.00000 -0.00013 -0.00013 1.84917 A16 1.99224 -0.00741 0.00000 0.00184 0.00181 1.99405 A17 1.92344 0.01041 0.00000 0.00000 -0.00003 1.92341 A18 1.90045 -0.00103 0.00000 -0.00053 -0.00051 1.89993 A19 1.92596 -0.01078 0.00000 -0.00214 -0.00211 1.92385 A20 1.86733 0.00763 0.00000 0.00043 0.00044 1.86777 A21 1.84777 0.00187 0.00000 0.00034 0.00034 1.84812 A22 2.11775 0.01055 0.00000 0.00581 0.00559 2.12335 A23 2.11144 -0.00433 0.00000 -0.00012 -0.00028 2.11116 A24 2.02880 -0.00670 0.00000 0.00155 0.00140 2.03019 A25 1.86912 -0.00592 0.00000 -0.00108 -0.00106 1.86806 A26 2.21578 -0.00748 0.00000 -0.00149 -0.00163 2.21415 A27 2.13539 0.00698 0.00000 0.00949 0.00940 2.14479 A28 1.87070 -0.01173 0.00000 0.00097 0.00084 1.87154 A29 2.21958 -0.00689 0.00000 0.00198 0.00155 2.22114 A30 2.14751 0.01338 0.00000 0.01030 0.00988 2.15739 A31 1.89861 0.00277 0.00000 -0.00020 -0.00019 1.89842 A32 2.35676 -0.00146 0.00000 0.00039 0.00038 2.35714 A33 2.02771 -0.00136 0.00000 -0.00016 -0.00017 2.02754 A34 1.89975 0.00670 0.00000 -0.00015 -0.00009 1.89966 A35 2.36684 -0.00059 0.00000 0.00179 0.00174 2.36858 A36 2.01648 -0.00607 0.00000 -0.00158 -0.00159 2.01489 A37 1.88631 0.00810 0.00000 0.00021 0.00019 1.88651 D1 -0.01463 -0.00246 0.00000 -0.00677 -0.00674 -0.02136 D2 -2.97707 -0.00620 0.00000 -0.00814 -0.00810 -2.98517 D3 2.95906 0.00319 0.00000 0.00011 0.00014 2.95919 D4 -0.00339 -0.00055 0.00000 -0.00125 -0.00123 -0.00461 D5 -0.48189 0.00229 0.00000 0.02738 0.02738 -0.45450 D6 2.90798 0.00553 0.00000 -0.00792 -0.00791 2.90006 D7 2.82941 -0.00355 0.00000 0.02010 0.02013 2.84954 D8 -0.06391 -0.00031 0.00000 -0.01520 -0.01517 -0.07908 D9 0.50716 -0.00143 0.00000 -0.01563 -0.01562 0.49154 D10 -2.92488 -0.00700 0.00000 0.00312 0.00317 -2.92171 D11 -2.81552 0.00257 0.00000 -0.01389 -0.01388 -2.82940 D12 0.03563 -0.00300 0.00000 0.00486 0.00491 0.04053 D13 -0.48372 0.00159 0.00000 0.01651 0.01650 -0.46722 D14 1.62020 0.00138 0.00000 0.01770 0.01770 1.63790 D15 -2.65884 0.00397 0.00000 0.01708 0.01710 -2.64174 D16 2.93397 0.00631 0.00000 -0.00115 -0.00120 2.93277 D17 -1.24530 0.00609 0.00000 0.00004 0.00000 -1.24530 D18 0.75886 0.00868 0.00000 -0.00058 -0.00060 0.75826 D19 0.00823 -0.00046 0.00000 0.00299 0.00298 0.01121 D20 -2.17038 0.01120 0.00000 0.00445 0.00445 -2.16593 D21 2.09321 0.00374 0.00000 0.00435 0.00435 2.09757 D22 -2.07876 -0.00480 0.00000 0.00057 0.00056 -2.07820 D23 2.02582 0.00686 0.00000 0.00203 0.00203 2.02785 D24 0.00623 -0.00060 0.00000 0.00193 0.00193 0.00816 D25 2.18521 -0.01137 0.00000 0.00132 0.00130 2.18650 D26 0.00660 0.00029 0.00000 0.00278 0.00277 0.00937 D27 -2.01299 -0.00717 0.00000 0.00268 0.00267 -2.01032 D28 0.46332 -0.00146 0.00000 -0.02467 -0.02466 0.43866 D29 -2.91538 -0.00438 0.00000 0.00877 0.00882 -2.90656 D30 2.64059 -0.00186 0.00000 -0.02499 -0.02503 2.61556 D31 -0.73811 -0.00478 0.00000 0.00846 0.00845 -0.72965 D32 -1.64024 -0.00093 0.00000 -0.02544 -0.02545 -1.66569 D33 1.26425 -0.00385 0.00000 0.00801 0.00803 1.27228 D34 -0.02251 -0.00211 0.00000 -0.01026 -0.01025 -0.03275 D35 2.80401 -0.01732 0.00000 0.03625 0.03613 2.84014 D36 -2.79284 0.01437 0.00000 -0.03194 -0.03182 -2.82466 D37 0.03368 -0.00084 0.00000 0.01457 0.01455 0.04823 D38 0.02091 0.00458 0.00000 0.00709 0.00705 0.02796 D39 -3.10351 0.00762 0.00000 0.00502 0.00500 -3.09851 D40 2.81221 -0.01455 0.00000 0.02483 0.02482 2.83703 D41 -0.31221 -0.01151 0.00000 0.02275 0.02277 -0.28944 D42 0.01691 -0.00083 0.00000 0.01009 0.01008 0.02700 D43 3.14080 0.00222 0.00000 0.01483 0.01481 -3.12758 D44 -2.82568 0.01785 0.00000 -0.03229 -0.03242 -2.85810 D45 0.29821 0.02090 0.00000 -0.02755 -0.02769 0.27052 D46 -0.01029 -0.00518 0.00000 -0.00080 -0.00078 -0.01107 D47 3.11778 -0.00759 0.00000 0.00084 0.00084 3.11863 D48 -0.00374 0.00361 0.00000 -0.00562 -0.00564 -0.00939 D49 -3.13161 0.00121 0.00000 -0.00933 -0.00933 -3.14094 Item Value Threshold Converged? Maximum Force 0.057856 0.000450 NO RMS Force 0.012612 0.000300 NO Maximum Displacement 0.077626 0.001800 NO RMS Displacement 0.019820 0.001200 NO Predicted change in Energy=-1.144539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034767 0.029689 0.004201 2 6 0 -0.035129 0.028806 1.393575 3 6 0 1.192282 0.078414 2.065077 4 6 0 2.381512 0.727974 1.451779 5 6 0 2.379340 0.735249 -0.067336 6 6 0 1.182876 0.105826 -0.677931 7 1 0 -0.967730 -0.181698 -0.540360 8 1 0 -0.966735 -0.178389 1.940763 9 1 0 1.258233 -0.125640 3.146342 10 1 0 2.404360 1.793936 1.819335 11 1 0 3.327117 0.247748 1.834924 12 1 0 3.320556 0.249270 -0.461322 13 1 0 2.409851 1.804194 -0.426936 14 1 0 1.243764 -0.115985 -1.754654 15 6 0 1.380962 -1.712456 1.443713 16 6 0 1.382115 -1.729141 0.028963 17 6 0 2.796727 -1.783966 1.880191 18 1 0 0.546077 -1.958820 2.099925 19 6 0 2.792391 -1.764350 -0.406890 20 1 0 0.544498 -1.948564 -0.626814 21 8 0 3.623505 -1.804756 0.737517 22 8 0 3.367073 -1.839382 2.958839 23 8 0 3.375972 -1.777474 -1.480167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 C 2.399007 1.399969 0.000000 4 C 2.901980 2.516421 1.487391 0.000000 5 C 2.516117 2.909121 2.527395 1.519133 0.000000 6 C 1.397768 2.404289 2.743161 2.521797 1.483417 7 H 1.100751 2.157351 3.394350 4.001693 3.502489 8 H 2.159198 1.100106 2.177787 3.503050 4.007919 9 H 3.401327 2.183765 1.102326 2.204984 3.510803 10 H 3.515198 3.041063 2.114838 1.127783 2.163554 11 H 3.834236 3.398150 2.153873 1.127647 2.180489 12 H 3.394572 3.840557 3.307785 2.184243 1.130172 13 H 3.051377 3.527633 3.266637 2.165323 1.128223 14 H 2.179319 3.401158 3.825021 3.505416 2.204807 15 C 2.666749 2.244954 1.904969 2.637586 3.044879 16 C 2.258683 2.638394 2.729296 3.010085 2.660254 17 C 3.850460 3.397403 2.465134 2.581818 3.211467 18 H 2.946797 2.188010 2.137549 3.317796 3.913551 19 C 3.373484 3.801572 3.473723 3.136104 2.556150 20 H 2.155740 2.885815 3.431405 3.854740 3.298866 21 O 4.157631 4.144631 3.349566 2.909886 2.940640 22 O 4.878097 4.185112 3.034217 3.135901 4.094152 23 O 4.135496 4.812136 4.558682 3.982778 3.050106 6 7 8 9 10 6 C 0.000000 7 H 2.174098 0.000000 8 H 3.399877 2.481126 0.000000 9 H 3.832013 4.306951 2.531144 0.000000 10 H 3.252395 4.565335 3.907568 2.599871 0.000000 11 H 3.306411 4.926674 4.316244 2.477805 1.800673 12 H 2.153410 4.310613 4.932928 4.172407 2.902896 13 H 2.110194 3.919781 4.575802 4.221232 2.246301 14 H 1.101017 2.523794 4.306543 4.901027 4.215231 15 C 2.801207 3.434548 2.848175 2.330664 3.671950 16 C 1.976487 2.870623 3.402486 3.507794 4.081971 17 C 3.566486 4.753680 4.092089 2.592325 3.599866 18 H 3.519199 3.524327 2.341767 2.227713 4.197037 19 C 2.482249 4.081803 4.707205 4.202912 4.215215 20 H 2.151896 2.327257 3.465516 4.250785 4.842420 21 O 3.407417 5.034554 5.016292 3.770462 3.950599 22 O 4.666975 5.812300 4.751555 2.723835 3.927632 23 O 3.000012 4.722021 5.754906 5.349576 4.958398 11 12 13 14 15 11 H 0.000000 12 H 2.296256 0.000000 13 H 2.894808 1.802320 0.000000 14 H 4.166261 2.473698 2.609536 0.000000 15 C 2.789796 3.352544 4.113972 3.577302 0.000000 16 C 3.309474 2.812836 3.707902 2.408879 1.414849 17 C 2.100291 3.145017 4.283387 4.290216 1.483246 18 H 3.559965 4.374172 4.900914 4.329040 1.090111 19 C 3.059444 2.082447 3.589045 2.632835 2.327994 20 H 4.315890 3.544624 4.195555 2.262596 2.245551 21 O 2.346256 2.397502 3.981636 3.837451 2.352920 22 O 2.370842 4.007759 5.065116 5.449362 2.501271 23 O 3.885066 2.269098 3.856298 2.717020 3.540249 16 17 18 19 20 16 C 0.000000 17 C 2.330490 0.000000 18 H 2.245127 2.268100 0.000000 19 C 1.476512 2.287170 3.371627 0.000000 20 H 1.086182 3.374122 2.726759 2.266126 0.000000 21 O 2.351935 1.410567 3.369044 1.414938 3.370811 22 O 3.540676 1.221412 2.951274 3.415263 4.564620 23 O 2.501054 3.409923 4.567083 1.221745 2.962216 21 22 23 21 O 0.000000 22 O 2.236342 0.000000 23 O 2.231622 4.439446 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 -2.204615 0.473303 -0.531738 2 6 0 -2.059514 -0.908085 -0.498932 3 6 0 -1.028875 -1.456509 0.273678 4 6 0 -0.512409 -0.756042 1.479887 5 6 0 -0.676804 0.753826 1.447642 6 6 0 -1.338453 1.268672 0.223845 7 1 0 -2.890419 0.931281 -1.260834 8 1 0 -2.632823 -1.535619 -1.197325 9 1 0 -0.744112 -2.516624 0.172744 10 1 0 -1.076492 -1.163207 2.367536 11 1 0 0.569560 -1.023749 1.650955 12 1 0 0.323940 1.258587 1.592611 13 1 0 -1.312272 1.070272 2.324528 14 1 0 -1.272457 2.354373 0.053146 15 6 0 0.101467 -0.746188 -1.085249 16 6 0 -0.035410 0.661232 -1.132472 17 6 0 1.329988 -1.037334 -0.306796 18 1 0 -0.359684 -1.470949 -1.756370 19 6 0 1.076579 1.235363 -0.348930 20 1 0 -0.651265 1.239538 -1.815170 21 8 0 1.889472 0.181313 0.130898 22 8 0 1.934540 -2.051147 0.007126 23 8 0 1.442775 2.360668 -0.045202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242731 1.0613876 0.7729042 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 441.7876109995 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= 14.321640 Diff= 0.999D+01 RMSDP= 0.188D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 1.076180 Diff=-0.132D+02 RMSDP= 0.527D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 0.174467 Diff=-0.902D+00 RMSDP= 0.246D-02. It= 4 PL= 0.448D-02 DiagD=F ESCF= 0.033259 Diff=-0.141D+00 RMSDP= 0.396D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= 0.070992 Diff= 0.377D-01 RMSDP= 0.223D-03. It= 6 PL= 0.746D-03 DiagD=F ESCF= 0.070059 Diff=-0.933D-03 RMSDP= 0.294D-03. It= 7 PL= 0.194D-03 DiagD=F ESCF= 0.068996 Diff=-0.106D-02 RMSDP= 0.688D-04. It= 8 PL= 0.107D-03 DiagD=F ESCF= 0.069355 Diff= 0.359D-03 RMSDP= 0.511D-04. 3-point extrapolation. It= 9 PL= 0.826D-04 DiagD=F ESCF= 0.069313 Diff=-0.422D-04 RMSDP= 0.105D-03. It= 10 PL= 0.302D-03 DiagD=F ESCF= 0.069281 Diff=-0.323D-04 RMSDP= 0.640D-04. It= 11 PL= 0.103D-03 DiagD=F ESCF= 0.069341 Diff= 0.599D-04 RMSDP= 0.470D-04. It= 12 PL= 0.728D-04 DiagD=F ESCF= 0.069305 Diff=-0.356D-04 RMSDP= 0.123D-03. It= 13 PL= 0.139D-04 DiagD=F ESCF= 0.069163 Diff=-0.143D-03 RMSDP= 0.321D-05. It= 14 PL= 0.912D-05 DiagD=F ESCF= 0.069262 Diff= 0.991D-04 RMSDP= 0.268D-05. It= 15 PL= 0.684D-05 DiagD=F ESCF= 0.069262 Diff=-0.118D-06 RMSDP= 0.504D-05. It= 16 PL= 0.167D-05 DiagD=F ESCF= 0.069261 Diff=-0.270D-06 RMSDP= 0.673D-06. 4-point extrapolation. It= 17 PL= 0.114D-05 DiagD=F ESCF= 0.069261 Diff= 0.137D-06 RMSDP= 0.510D-06. It= 18 PL= 0.143D-05 DiagD=F ESCF= 0.069261 Diff= 0.269D-08 RMSDP= 0.318D-05. It= 19 PL= 0.130D-05 DiagD=F ESCF= 0.069261 Diff=-0.978D-07 RMSDP= 0.549D-06. It= 20 PL= 0.932D-06 DiagD=F ESCF= 0.069261 Diff= 0.913D-07 RMSDP= 0.398D-06. 3-point extrapolation. It= 21 PL= 0.622D-06 DiagD=F ESCF= 0.069261 Diff=-0.259D-08 RMSDP= 0.956D-06. It= 22 PL= 0.241D-05 DiagD=F ESCF= 0.069261 Diff=-0.128D-08 RMSDP= 0.473D-06. It= 23 PL= 0.746D-06 DiagD=F ESCF= 0.069261 Diff= 0.256D-08 RMSDP= 0.348D-06. It= 24 PL= 0.535D-06 DiagD=F ESCF= 0.069261 Diff=-0.194D-08 RMSDP= 0.950D-06. It= 25 PL= 0.562D-07 DiagD=F ESCF= 0.069261 Diff=-0.858D-08 RMSDP= 0.206D-07. Energy= 0.002545361887 NIter= 26. Dipole moment= -2.045779 -0.193747 -0.380941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047992576 0.043442858 0.025926223 2 6 -0.049094589 0.044127907 -0.027373258 3 6 0.018830044 -0.023573190 -0.005146512 4 6 -0.000061321 0.023674476 0.002729877 5 6 0.000507479 0.024266390 -0.002323263 6 6 0.016818829 -0.020130279 0.006143407 7 1 -0.000225686 0.002966170 -0.000997830 8 1 -0.000219524 0.003027252 0.001016233 9 1 -0.002415423 0.010059978 0.006180393 10 1 0.000988361 0.000089204 -0.000523900 11 1 0.001254417 0.008998852 -0.000353414 12 1 0.000454162 0.010767051 0.000988859 13 1 0.001283052 0.000114778 0.000699347 14 1 -0.001764937 0.007611937 -0.005316723 15 6 0.017652813 0.004969263 0.040842135 16 6 0.019552362 0.000779766 -0.040120124 17 6 0.010884079 -0.034226408 -0.001729939 18 1 -0.000340834 -0.032218324 0.001852251 19 6 0.011786894 -0.036616059 0.002341164 20 1 -0.001227585 -0.033100583 -0.002906445 21 8 0.001450580 -0.001583121 -0.000011143 22 8 0.000913199 -0.000860802 0.001979056 23 8 0.000966204 -0.002587117 -0.003896395 ------------------------------------------------------------------- Cartesian Forces: Max 0.049094589 RMS 0.017940130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044740668 RMS 0.009419491 Search for a saddle point. Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03596 0.00644 0.01062 0.01217 0.01569 Eigenvalues --- 0.01868 0.01888 0.02178 0.02411 0.02674 Eigenvalues --- 0.02887 0.03305 0.03437 0.03817 0.04283 Eigenvalues --- 0.04545 0.04861 0.05148 0.05986 0.08054 Eigenvalues --- 0.08321 0.08361 0.08700 0.09094 0.10018 Eigenvalues --- 0.10767 0.11327 0.11506 0.11720 0.13014 Eigenvalues --- 0.13363 0.15268 0.17427 0.17578 0.18476 Eigenvalues --- 0.21606 0.22321 0.26361 0.29390 0.29690 Eigenvalues --- 0.31157 0.31929 0.32565 0.32757 0.33171 Eigenvalues --- 0.35725 0.35900 0.36236 0.36850 0.38280 Eigenvalues --- 0.40564 0.41754 0.42997 0.46094 0.47328 Eigenvalues --- 0.49801 0.53313 0.56231 0.69093 0.69912 Eigenvalues --- 0.79078 1.14599 1.187921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06165 -0.06778 0.00322 0.11539 -0.06180 R6 R7 R8 R9 R10 1 -0.06409 0.00246 0.09305 -0.03344 -0.02092 R11 R12 R13 R14 R15 1 -0.01668 0.38251 0.15905 0.00691 0.00304 R16 R17 R18 R19 R20 1 -0.00074 -0.02205 -0.00258 0.00378 -0.00855 R21 R22 R23 R24 R25 1 0.47222 0.19428 0.19341 0.05337 0.07514 R26 R27 R28 R29 R30 1 -0.05834 -0.07798 -0.00949 -0.02081 -0.01722 R31 R32 R33 R34 R35 1 -0.02546 0.00025 0.00203 0.00717 0.00381 A1 A2 A3 A4 A5 1 0.02879 -0.03151 0.00476 0.02040 -0.02836 A6 A7 A8 A9 A10 1 0.00872 0.01203 0.01385 0.02025 0.02295 A11 A12 A13 A14 A15 1 -0.01319 -0.00376 -0.01133 -0.00041 0.00389 A16 A17 A18 A19 A20 1 0.02494 -0.00124 -0.01413 -0.00073 -0.01614 A21 A22 A23 A24 A25 1 0.00519 0.00923 0.01221 0.01472 0.01360 A26 A27 A28 A29 A30 1 0.04412 0.00473 0.01510 0.03982 0.00192 A31 A32 A33 A34 A35 1 -0.00998 0.00674 0.00329 -0.00989 0.01669 A36 A37 D1 D2 D3 1 -0.00690 -0.00923 -0.00840 -0.01409 0.00638 D4 D5 D6 D7 D8 1 0.00070 0.15810 -0.04946 0.14657 -0.06098 D9 D10 D11 D12 D13 1 -0.14125 0.06598 -0.13940 0.06783 0.13666 D14 D15 D16 D17 D18 1 0.12736 0.12283 -0.05959 -0.06890 -0.07342 D19 D20 D21 D22 D23 1 0.00489 -0.01210 -0.00955 0.01492 -0.00206 D24 D25 D26 D27 D28 1 0.00048 0.01693 -0.00006 0.00248 -0.15055 D29 D30 D31 D32 D33 1 0.04764 -0.13382 0.06437 -0.13689 0.06130 D34 D35 D36 D37 D38 1 -0.01246 0.21229 -0.19897 0.02578 -0.01787 D39 D40 D41 D42 D43 1 -0.02198 0.16912 0.16501 0.03828 0.02696 D44 D45 D46 D47 D48 1 -0.18341 -0.19473 0.04208 0.04538 -0.04922 D49 1 -0.04067 RFO step: Lambda0=8.215346489D-03 Lambda=-4.37581839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02181778 RMS(Int)= 0.00011578 Iteration 2 RMS(Cart)= 0.00016955 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.01552 0.00000 -0.00013 -0.00017 2.62537 R2 2.64140 0.01672 0.00000 -0.00160 -0.00163 2.63977 R3 2.08012 0.00012 0.00000 -0.00010 -0.00010 2.08002 R4 4.26829 0.04474 0.00000 0.11484 0.11491 4.38320 R5 4.07376 0.01965 0.00000 0.08853 0.08845 4.16221 R6 2.64556 0.01647 0.00000 0.00080 0.00077 2.64633 R7 2.07890 0.00012 0.00000 -0.00023 -0.00023 2.07867 R8 4.24235 0.04250 0.00000 0.10576 0.10578 4.34813 R9 4.13474 0.01715 0.00000 0.09102 0.09100 4.22574 R10 2.81076 0.00376 0.00000 0.00083 0.00079 2.81155 R11 2.08309 0.00581 0.00000 -0.00059 -0.00068 2.08242 R12 3.59987 0.00100 0.00000 0.09431 0.09418 3.69405 R13 4.03938 -0.00277 0.00000 0.07233 0.07230 4.11169 R14 2.87075 0.00086 0.00000 0.00116 0.00113 2.87188 R15 2.13120 -0.00007 0.00000 -0.00065 -0.00065 2.13055 R16 2.13094 0.00196 0.00000 0.00081 0.00081 2.13176 R17 2.80325 -0.00062 0.00000 0.00029 0.00030 2.80356 R18 2.13572 0.00587 0.00000 0.00126 0.00122 2.13694 R19 2.13203 -0.00008 0.00000 -0.00063 -0.00063 2.13141 R20 2.08062 0.00357 0.00000 0.00069 0.00069 2.08131 R21 3.73502 0.00444 0.00000 0.12076 0.12078 3.85580 R22 4.06649 -0.01314 0.00000 0.07799 0.07805 4.14454 R23 4.40432 -0.00299 0.00000 0.06142 0.06156 4.46588 R24 3.96898 0.02343 0.00000 0.06404 0.06404 4.03301 R25 3.93525 0.01044 0.00000 0.05641 0.05648 3.99173 R26 4.28797 0.01502 0.00000 0.03436 0.03428 4.32225 R27 2.67368 0.03370 0.00000 0.00070 0.00076 2.67444 R28 2.80293 0.01663 0.00000 -0.00043 -0.00043 2.80249 R29 2.06001 0.00656 0.00000 -0.00122 -0.00121 2.05880 R30 2.79020 0.01526 0.00000 -0.00258 -0.00255 2.78765 R31 2.05259 0.01169 0.00000 -0.00113 -0.00114 2.05144 R32 2.66559 -0.00004 0.00000 -0.00003 -0.00003 2.66556 R33 2.30813 0.00221 0.00000 0.00010 0.00010 2.30823 R34 2.67385 0.00169 0.00000 0.00041 0.00042 2.67426 R35 2.30876 -0.00233 0.00000 0.00044 0.00047 2.30924 A1 2.08091 -0.00139 0.00000 0.00074 0.00072 2.08163 A2 2.08791 0.00180 0.00000 0.00166 0.00166 2.08957 A3 2.10294 0.00018 0.00000 -0.00155 -0.00155 2.10139 A4 2.07077 -0.00415 0.00000 -0.00052 -0.00053 2.07024 A5 2.09178 0.00336 0.00000 0.00228 0.00228 2.09406 A6 2.10662 0.00119 0.00000 -0.00147 -0.00146 2.10516 A7 2.11611 0.00447 0.00000 0.00216 0.00218 2.11829 A8 2.11342 -0.00126 0.00000 -0.00155 -0.00158 2.11184 A9 2.02357 -0.00427 0.00000 -0.00020 -0.00018 2.02338 A10 1.99684 -0.00001 0.00000 -0.00032 -0.00035 1.99649 A11 1.86982 0.00383 0.00000 0.00236 0.00236 1.87218 A12 1.92238 -0.00837 0.00000 -0.00289 -0.00287 1.91951 A13 1.89801 -0.00204 0.00000 0.00092 0.00095 1.89896 A14 1.92091 0.00349 0.00000 -0.00087 -0.00088 1.92003 A15 1.84917 0.00350 0.00000 0.00107 0.00107 1.85024 A16 1.99405 -0.00563 0.00000 -0.00030 -0.00029 1.99376 A17 1.92341 0.00764 0.00000 -0.00030 -0.00033 1.92308 A18 1.89993 -0.00057 0.00000 0.00081 0.00081 1.90075 A19 1.92385 -0.00813 0.00000 -0.00387 -0.00386 1.91998 A20 1.86777 0.00582 0.00000 0.00229 0.00230 1.87007 A21 1.84812 0.00142 0.00000 0.00169 0.00170 1.84982 A22 2.12335 0.00765 0.00000 0.00379 0.00376 2.12710 A23 2.11116 -0.00325 0.00000 -0.00060 -0.00061 2.11055 A24 2.03019 -0.00492 0.00000 -0.00123 -0.00124 2.02895 A25 1.86806 -0.00418 0.00000 -0.00114 -0.00115 1.86691 A26 2.21415 -0.00572 0.00000 -0.00198 -0.00198 2.21217 A27 2.14479 0.00510 0.00000 0.00478 0.00477 2.14956 A28 1.87154 -0.00836 0.00000 0.00074 0.00071 1.87225 A29 2.22114 -0.00510 0.00000 0.00120 0.00113 2.22227 A30 2.15739 0.00994 0.00000 0.00358 0.00344 2.16083 A31 1.89842 0.00218 0.00000 0.00062 0.00062 1.89904 A32 2.35714 -0.00117 0.00000 -0.00049 -0.00049 2.35665 A33 2.02754 -0.00104 0.00000 -0.00009 -0.00009 2.02745 A34 1.89966 0.00494 0.00000 0.00029 0.00029 1.89995 A35 2.36858 -0.00056 0.00000 -0.00105 -0.00109 2.36749 A36 2.01489 -0.00435 0.00000 0.00085 0.00085 2.01574 A37 1.88651 0.00535 0.00000 -0.00076 -0.00076 1.88575 D1 -0.02136 -0.00182 0.00000 -0.00491 -0.00489 -0.02626 D2 -2.98517 -0.00444 0.00000 -0.00659 -0.00656 -2.99173 D3 2.95919 0.00227 0.00000 0.00089 0.00090 2.96009 D4 -0.00461 -0.00035 0.00000 -0.00079 -0.00077 -0.00539 D5 -0.45450 0.00080 0.00000 0.01095 0.01093 -0.44357 D6 2.90006 0.00438 0.00000 -0.00005 -0.00006 2.90000 D7 2.84954 -0.00348 0.00000 0.00479 0.00480 2.85434 D8 -0.07908 0.00010 0.00000 -0.00621 -0.00620 -0.08528 D9 0.49154 0.00004 0.00000 -0.00260 -0.00258 0.48896 D10 -2.92171 -0.00532 0.00000 -0.00083 -0.00077 -2.92248 D11 -2.82940 0.00290 0.00000 -0.00051 -0.00051 -2.82991 D12 0.04053 -0.00246 0.00000 0.00126 0.00130 0.04184 D13 -0.46722 0.00023 0.00000 0.00395 0.00393 -0.46329 D14 1.63790 0.00036 0.00000 0.00659 0.00659 1.64448 D15 -2.64174 0.00232 0.00000 0.00767 0.00767 -2.63407 D16 2.93277 0.00497 0.00000 0.00249 0.00243 2.93521 D17 -1.24530 0.00509 0.00000 0.00513 0.00509 -1.24020 D18 0.75826 0.00706 0.00000 0.00621 0.00618 0.76443 D19 0.01121 -0.00033 0.00000 0.00186 0.00185 0.01306 D20 -2.16593 0.00866 0.00000 0.00749 0.00749 -2.15844 D21 2.09757 0.00303 0.00000 0.00516 0.00516 2.10273 D22 -2.07820 -0.00375 0.00000 -0.00161 -0.00162 -2.07982 D23 2.02785 0.00525 0.00000 0.00402 0.00402 2.03187 D24 0.00816 -0.00038 0.00000 0.00169 0.00170 0.00985 D25 2.18650 -0.00871 0.00000 -0.00293 -0.00295 2.18355 D26 0.00937 0.00028 0.00000 0.00270 0.00269 0.01206 D27 -2.01032 -0.00535 0.00000 0.00037 0.00036 -2.00996 D28 0.43866 -0.00017 0.00000 -0.00910 -0.00909 0.42957 D29 -2.90656 -0.00348 0.00000 0.00145 0.00146 -2.90509 D30 2.61556 -0.00078 0.00000 -0.01283 -0.01284 2.60272 D31 -0.72965 -0.00410 0.00000 -0.00228 -0.00229 -0.73194 D32 -1.66569 -0.00005 0.00000 -0.01155 -0.01155 -1.67724 D33 1.27228 -0.00337 0.00000 -0.00099 -0.00100 1.27128 D34 -0.03275 -0.00151 0.00000 -0.00697 -0.00695 -0.03970 D35 2.84014 -0.01389 0.00000 0.01550 0.01546 2.85560 D36 -2.82466 0.01166 0.00000 -0.01296 -0.01292 -2.83758 D37 0.04823 -0.00072 0.00000 0.00950 0.00949 0.05772 D38 0.02796 0.00356 0.00000 0.00633 0.00632 0.03427 D39 -3.09851 0.00584 0.00000 0.00296 0.00296 -3.09555 D40 2.83703 -0.01153 0.00000 0.01043 0.01041 2.84744 D41 -0.28944 -0.00925 0.00000 0.00706 0.00706 -0.28238 D42 0.02700 -0.00078 0.00000 0.00536 0.00535 0.03234 D43 -3.12758 0.00183 0.00000 0.01482 0.01477 -3.11281 D44 -2.85810 0.01376 0.00000 -0.01566 -0.01566 -2.87376 D45 0.27052 0.01637 0.00000 -0.00620 -0.00624 0.26428 D46 -0.01107 -0.00411 0.00000 -0.00301 -0.00301 -0.01407 D47 3.11863 -0.00590 0.00000 -0.00036 -0.00037 3.11825 D48 -0.00939 0.00289 0.00000 -0.00135 -0.00135 -0.01074 D49 -3.14094 0.00087 0.00000 -0.00865 -0.00863 3.13362 Item Value Threshold Converged? Maximum Force 0.044741 0.000450 NO RMS Force 0.009419 0.000300 NO Maximum Displacement 0.070162 0.001800 NO RMS Displacement 0.021886 0.001200 NO Predicted change in Energy=-1.265919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045903 0.048647 0.002667 2 6 0 -0.045419 0.047547 1.391953 3 6 0 1.183080 0.097912 2.062258 4 6 0 2.374119 0.744957 1.448792 5 6 0 2.370199 0.754394 -0.070906 6 6 0 1.169643 0.131588 -0.680644 7 1 0 -0.978318 -0.162240 -0.542921 8 1 0 -0.975574 -0.158521 1.941787 9 1 0 1.248553 -0.105738 3.143263 10 1 0 2.404366 1.809552 1.818716 11 1 0 3.317025 0.256418 1.829339 12 1 0 3.306405 0.258703 -0.466587 13 1 0 2.409069 1.822952 -0.429810 14 1 0 1.229710 -0.090025 -1.757826 15 6 0 1.395182 -1.745724 1.448018 16 6 0 1.398116 -1.766269 0.032917 17 6 0 2.810678 -1.816083 1.884774 18 1 0 0.557224 -1.985572 2.101661 19 6 0 2.807515 -1.792851 -0.401814 20 1 0 0.559346 -1.974227 -0.624119 21 8 0 3.638658 -1.831542 0.742903 22 8 0 3.380292 -1.871179 2.963885 23 8 0 3.390885 -1.792215 -1.475571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389287 0.000000 3 C 2.398905 1.400377 0.000000 4 C 2.903899 2.518685 1.487811 0.000000 5 C 2.518142 2.911151 2.527966 1.519732 0.000000 6 C 1.396906 2.403975 2.743142 2.522198 1.483578 7 H 1.100698 2.158251 3.395038 4.003593 3.503653 8 H 2.160415 1.099987 2.177168 3.504249 4.009806 9 H 3.400411 2.182876 1.101967 2.204952 3.511239 10 H 3.521738 3.047661 2.116734 1.127441 2.164531 11 H 3.832648 3.397200 2.152463 1.128077 2.180686 12 H 3.391503 3.838421 3.305967 2.185011 1.130820 13 H 3.059752 3.534883 3.269437 2.166204 1.127891 14 H 2.178476 3.400881 3.824989 3.505605 2.204418 15 C 2.717634 2.300933 1.954807 2.676155 3.083566 16 C 2.319489 2.687136 2.763989 3.043606 2.703603 17 C 3.896101 3.445762 2.518720 2.634310 3.259764 18 H 2.984558 2.236166 2.175811 3.344119 3.938824 19 C 3.420047 3.839778 3.505058 3.170654 2.605610 20 H 2.202546 2.918537 3.449555 3.870958 3.321236 21 O 4.202267 4.186247 3.390185 2.955619 2.993048 22 O 4.918674 4.229418 3.085124 3.186229 4.138100 23 O 4.169589 4.838967 4.578561 4.002868 3.082224 6 7 8 9 10 6 C 0.000000 7 H 2.172335 0.000000 8 H 3.400481 2.484713 0.000000 9 H 3.832078 4.306983 2.528453 0.000000 10 H 3.253752 4.572510 3.913113 2.599744 0.000000 11 H 3.305578 4.924720 4.314074 2.477122 1.801468 12 H 2.151216 4.306027 4.930485 4.171161 2.905411 13 H 2.111825 3.927871 4.583287 4.222972 2.248571 14 H 1.101382 2.521230 4.307565 4.901151 4.216617 15 C 2.847169 3.479190 2.895428 2.363241 3.714277 16 C 2.040400 2.924370 3.444277 3.529020 4.121664 17 C 3.614940 4.794308 4.133578 2.636154 3.648929 18 H 3.549457 3.560371 2.390219 2.257576 4.230243 19 C 2.542408 4.124480 4.740809 4.224250 4.250952 20 H 2.193197 2.377877 3.498091 4.261388 4.867086 21 O 3.460694 5.075074 5.052471 3.801674 3.992294 22 O 4.709632 5.849414 4.790768 2.773674 3.976383 23 O 3.044149 4.755690 5.780420 5.363527 4.979786 11 12 13 14 15 11 H 0.000000 12 H 2.295951 0.000000 13 H 2.895197 1.803729 0.000000 14 H 4.164692 2.470136 2.610363 0.000000 15 C 2.801332 3.366929 4.158083 3.611946 0.000000 16 C 3.316716 2.826938 3.757479 2.458641 1.415253 17 C 2.134180 3.174804 4.331416 4.329812 1.483016 18 H 3.566115 4.380714 4.933815 4.352123 1.089472 19 C 3.071994 2.112335 3.637798 2.688466 2.327829 20 H 4.312775 3.543603 4.228215 2.298890 2.246016 21 O 2.375577 2.437699 4.030195 3.884528 2.353240 22 O 2.412025 4.038562 5.109505 5.485623 2.500851 23 O 3.889059 2.287237 3.889346 2.765465 3.540108 16 17 18 19 20 16 C 0.000000 17 C 2.329632 0.000000 18 H 2.243856 2.270202 0.000000 19 C 1.475162 2.286709 3.371696 0.000000 20 H 1.085577 3.374618 2.725804 2.266403 0.000000 21 O 2.351248 1.410553 3.371228 1.415158 3.372131 22 O 3.539858 1.221464 2.954019 3.414987 4.565318 23 O 2.499467 3.410151 4.567669 1.221996 2.962383 21 22 23 21 O 0.000000 22 O 2.236310 0.000000 23 O 2.232614 4.440170 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 -2.223440 0.460101 -0.562706 2 6 0 -2.070919 -0.920198 -0.522336 3 6 0 -1.051666 -1.459392 0.272302 4 6 0 -0.558479 -0.751879 1.484644 5 6 0 -0.732928 0.757288 1.445053 6 6 0 -1.381523 1.263142 0.210371 7 1 0 -2.897947 0.913152 -1.305216 8 1 0 -2.627071 -1.555524 -1.227338 9 1 0 -0.760156 -2.518103 0.180193 10 1 0 -1.129860 -1.160721 2.366400 11 1 0 0.524052 -1.010634 1.668306 12 1 0 0.263915 1.269388 1.596093 13 1 0 -1.379290 1.073349 2.313650 14 1 0 -1.318896 2.348989 0.037009 15 6 0 0.150888 -0.749829 -1.095783 16 6 0 0.011195 0.657382 -1.152209 17 6 0 1.365370 -1.032302 -0.292927 18 1 0 -0.300506 -1.477212 -1.769657 19 6 0 1.099668 1.238352 -0.343627 20 1 0 -0.602797 1.230874 -1.839667 21 8 0 1.908065 0.189801 0.156080 22 8 0 1.968583 -2.042427 0.035335 23 8 0 1.445796 2.366433 -0.025974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190575 1.0343770 0.7606560 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.1288347854 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= 13.866143 Diff= 0.953D+01 RMSDP= 0.188D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 0.716003 Diff=-0.132D+02 RMSDP= 0.525D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= -0.180069 Diff=-0.896D+00 RMSDP= 0.245D-02. It= 4 PL= 0.425D-02 DiagD=F ESCF= -0.320079 Diff=-0.140D+00 RMSDP= 0.400D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= -0.282652 Diff= 0.374D-01 RMSDP= 0.231D-03. It= 6 PL= 0.702D-03 DiagD=F ESCF= -0.283635 Diff=-0.984D-03 RMSDP= 0.313D-03. It= 7 PL= 0.179D-03 DiagD=F ESCF= -0.284822 Diff=-0.119D-02 RMSDP= 0.785D-04. It= 8 PL= 0.105D-03 DiagD=F ESCF= -0.284443 Diff= 0.380D-03 RMSDP= 0.593D-04. 3-point extrapolation. It= 9 PL= 0.807D-04 DiagD=F ESCF= -0.284499 Diff=-0.563D-04 RMSDP= 0.133D-03. It= 10 PL= 0.294D-03 DiagD=F ESCF= -0.284533 Diff=-0.346D-04 RMSDP= 0.712D-04. It= 11 PL= 0.916D-04 DiagD=F ESCF= -0.284467 Diff= 0.665D-04 RMSDP= 0.536D-04. It= 12 PL= 0.698D-04 DiagD=F ESCF= -0.284513 Diff=-0.458D-04 RMSDP= 0.162D-03. It= 13 PL= 0.186D-04 DiagD=F ESCF= -0.284752 Diff=-0.239D-03 RMSDP= 0.172D-05. It= 14 PL= 0.112D-04 DiagD=F ESCF= -0.284574 Diff= 0.178D-03 RMSDP= 0.141D-05. It= 15 PL= 0.877D-05 DiagD=F ESCF= -0.284574 Diff=-0.343D-07 RMSDP= 0.200D-05. It= 16 PL= 0.275D-05 DiagD=F ESCF= -0.284574 Diff=-0.479D-07 RMSDP= 0.430D-06. It= 17 PL= 0.188D-05 DiagD=F ESCF= -0.284574 Diff= 0.179D-07 RMSDP= 0.325D-06. It= 18 PL= 0.124D-05 DiagD=F ESCF= -0.284574 Diff=-0.177D-08 RMSDP= 0.787D-06. It= 19 PL= 0.922D-07 DiagD=F ESCF= -0.284574 Diff=-0.620D-08 RMSDP= 0.531D-07. Energy= -0.010458114699 NIter= 20. Dipole moment= -2.074696 -0.212402 -0.412913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032878675 0.034832436 0.014817535 2 6 -0.033327770 0.035228192 -0.016076544 3 6 0.011914020 -0.015959165 -0.005075376 4 6 -0.000487063 0.017760825 0.002450183 5 6 0.000021076 0.018210407 -0.002047275 6 6 0.010514782 -0.013931852 0.005708506 7 1 -0.000119541 0.002228528 -0.000830731 8 1 -0.000113311 0.002321216 0.000865398 9 1 -0.002053301 0.008488461 0.005089653 10 1 0.000628472 -0.000004856 -0.000355837 11 1 0.000670379 0.007859329 -0.000489937 12 1 -0.000143976 0.009868390 0.001157959 13 1 0.000977094 -0.000000043 0.000505300 14 1 -0.001504580 0.006098617 -0.003778023 15 6 0.012967769 0.001404426 0.024073548 16 6 0.014380175 -0.000573635 -0.023984534 17 6 0.007990023 -0.026390679 -0.001084798 18 1 0.000147223 -0.027002400 0.001942054 19 6 0.008851956 -0.028583730 0.001491570 20 1 -0.000738768 -0.027666371 -0.002734379 21 8 0.000958306 -0.001251131 -0.000040269 22 8 0.000573465 -0.000468029 0.001268102 23 8 0.000772248 -0.002468933 -0.002872108 ------------------------------------------------------------------- Cartesian Forces: Max 0.035228192 RMS 0.012959798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033181543 RMS 0.006776442 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03777 0.00646 0.01061 0.01216 0.01568 Eigenvalues --- 0.01851 0.01886 0.02192 0.02410 0.02672 Eigenvalues --- 0.02904 0.03294 0.03416 0.03789 0.04268 Eigenvalues --- 0.04544 0.04872 0.05146 0.05957 0.08035 Eigenvalues --- 0.08265 0.08352 0.08695 0.09059 0.10015 Eigenvalues --- 0.10771 0.11326 0.11498 0.11705 0.13010 Eigenvalues --- 0.13372 0.15257 0.17420 0.17569 0.18470 Eigenvalues --- 0.21580 0.22312 0.26077 0.29377 0.29684 Eigenvalues --- 0.31111 0.31919 0.32537 0.32749 0.33133 Eigenvalues --- 0.35723 0.35889 0.36212 0.36847 0.38252 Eigenvalues --- 0.40560 0.41744 0.42994 0.46086 0.47347 Eigenvalues --- 0.49706 0.53303 0.55948 0.69056 0.69831 Eigenvalues --- 0.78604 1.14583 1.187851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06772 -0.07248 0.00316 0.12875 -0.05493 R6 R7 R8 R9 R10 1 -0.06904 0.00265 0.10786 -0.03269 -0.02052 R11 R12 R13 R14 R15 1 -0.01713 0.39671 0.16373 0.00679 0.00237 R16 R17 R18 R19 R20 1 -0.00059 -0.02082 -0.00182 0.00293 -0.00742 R21 R22 R23 R24 R25 1 0.46849 0.18677 0.20224 0.06860 0.08215 R26 R27 R28 R29 R30 1 -0.04623 -0.08052 -0.00562 -0.02088 -0.01071 R31 R32 R33 R34 R35 1 -0.02381 -0.00106 0.00169 0.00549 0.00293 A1 A2 A3 A4 A5 1 0.02654 -0.03216 0.00744 0.01993 -0.02972 A6 A7 A8 A9 A10 1 0.01068 0.01304 0.01394 0.01981 0.02229 A11 A12 A13 A14 A15 1 -0.01149 -0.00857 -0.01002 -0.00075 0.00725 A16 A17 A18 A19 A20 1 0.02342 0.00055 -0.01343 -0.00696 -0.01315 A21 A22 A23 A24 A25 1 0.00804 0.00971 0.01187 0.01107 0.01427 A26 A27 A28 A29 A30 1 0.04371 0.00334 0.01322 0.03602 0.00019 A31 A32 A33 A34 A35 1 -0.00943 0.00581 0.00364 -0.00892 0.01515 A36 A37 D1 D2 D3 1 -0.00626 -0.00947 -0.00550 -0.01228 0.00833 D4 D5 D6 D7 D8 1 0.00155 0.15329 -0.04466 0.14294 -0.05501 D9 D10 D11 D12 D13 1 -0.14209 0.06952 -0.13947 0.07214 0.13690 D14 D15 D16 D17 D18 1 0.13010 0.12801 -0.06375 -0.07056 -0.07265 D19 D20 D21 D22 D23 1 0.00303 -0.00582 -0.00807 0.01035 0.00151 D24 D25 D26 D27 D28 1 -0.00075 0.00777 -0.00108 -0.00333 -0.14627 D29 D30 D31 D32 D33 1 0.04305 -0.13348 0.05584 -0.13468 0.05464 D34 D35 D36 D37 D38 1 -0.00972 0.20404 -0.19509 0.01867 -0.02058 D39 D40 D41 D42 D43 1 -0.02259 0.16627 0.16427 0.03643 0.02703 D44 D45 D46 D47 D48 1 -0.17416 -0.18356 0.04374 0.04535 -0.04901 D49 1 -0.04178 RFO step: Lambda0=2.201396089D-03 Lambda=-3.24676047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02343649 RMS(Int)= 0.00011841 Iteration 2 RMS(Cart)= 0.00018629 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00868 0.00000 0.00292 0.00289 2.62826 R2 2.63977 0.00867 0.00000 -0.00396 -0.00397 2.63580 R3 2.08002 0.00009 0.00000 -0.00045 -0.00045 2.07956 R4 4.38320 0.03318 0.00000 0.11035 0.11040 4.49360 R5 4.16221 0.01600 0.00000 0.11243 0.11237 4.27457 R6 2.64633 0.00837 0.00000 -0.00233 -0.00236 2.64397 R7 2.07867 0.00009 0.00000 -0.00031 -0.00031 2.07837 R8 4.34813 0.03134 0.00000 0.10461 0.10464 4.45277 R9 4.22574 0.01422 0.00000 0.10861 0.10860 4.33434 R10 2.81155 0.00219 0.00000 0.00158 0.00156 2.81312 R11 2.08242 0.00371 0.00000 -0.00018 -0.00025 2.08216 R12 3.69405 0.00250 0.00000 0.07836 0.07822 3.77227 R13 4.11169 -0.00057 0.00000 0.07552 0.07552 4.18721 R14 2.87188 0.00055 0.00000 0.00130 0.00129 2.87316 R15 2.13055 -0.00010 0.00000 -0.00108 -0.00108 2.12947 R16 2.13176 0.00116 0.00000 -0.00009 -0.00009 2.13166 R17 2.80356 -0.00085 0.00000 0.00212 0.00213 2.80568 R18 2.13694 0.00389 0.00000 0.00010 0.00008 2.13702 R19 2.13141 -0.00013 0.00000 -0.00124 -0.00124 2.13016 R20 2.08131 0.00239 0.00000 0.00126 0.00126 2.08257 R21 3.85580 0.00539 0.00000 0.08506 0.08507 3.94087 R22 4.14454 -0.00821 0.00000 0.07218 0.07222 4.21676 R23 4.46588 -0.00071 0.00000 0.05978 0.05991 4.52579 R24 4.03301 0.01805 0.00000 0.07298 0.07297 4.10599 R25 3.99173 0.00864 0.00000 0.06279 0.06285 4.05458 R26 4.32225 0.01183 0.00000 0.05352 0.05347 4.37572 R27 2.67444 0.02083 0.00000 -0.00168 -0.00164 2.67280 R28 2.80249 0.01213 0.00000 0.00172 0.00172 2.80421 R29 2.05880 0.00464 0.00000 -0.00012 -0.00012 2.05868 R30 2.78765 0.01139 0.00000 0.00194 0.00196 2.78961 R31 2.05144 0.00850 0.00000 0.00156 0.00155 2.05300 R32 2.66556 -0.00037 0.00000 -0.00033 -0.00033 2.66523 R33 2.30823 0.00141 0.00000 -0.00033 -0.00033 2.30791 R34 2.67426 0.00083 0.00000 -0.00102 -0.00102 2.67324 R35 2.30924 -0.00190 0.00000 -0.00037 -0.00035 2.30889 A1 2.08163 -0.00099 0.00000 -0.00222 -0.00222 2.07941 A2 2.08957 0.00139 0.00000 0.00266 0.00266 2.09223 A3 2.10139 -0.00002 0.00000 -0.00001 -0.00001 2.10138 A4 2.07024 -0.00288 0.00000 -0.00124 -0.00125 2.06899 A5 2.09406 0.00247 0.00000 0.00241 0.00241 2.09647 A6 2.10516 0.00068 0.00000 -0.00089 -0.00088 2.10428 A7 2.11829 0.00294 0.00000 -0.00009 -0.00009 2.11820 A8 2.11184 -0.00098 0.00000 -0.00218 -0.00223 2.10961 A9 2.02338 -0.00286 0.00000 -0.00103 -0.00105 2.02233 A10 1.99649 -0.00008 0.00000 -0.00215 -0.00218 1.99432 A11 1.87218 0.00272 0.00000 0.00263 0.00264 1.87482 A12 1.91951 -0.00598 0.00000 -0.00260 -0.00260 1.91691 A13 1.89896 -0.00125 0.00000 0.00236 0.00238 1.90134 A14 1.92003 0.00235 0.00000 -0.00158 -0.00160 1.91843 A15 1.85024 0.00252 0.00000 0.00186 0.00185 1.85210 A16 1.99376 -0.00401 0.00000 -0.00211 -0.00210 1.99166 A17 1.92308 0.00535 0.00000 -0.00048 -0.00052 1.92256 A18 1.90075 -0.00029 0.00000 0.00193 0.00193 1.90268 A19 1.91998 -0.00591 0.00000 -0.00446 -0.00446 1.91552 A20 1.87007 0.00420 0.00000 0.00356 0.00356 1.87363 A21 1.84982 0.00105 0.00000 0.00209 0.00210 1.85192 A22 2.12710 0.00516 0.00000 0.00132 0.00129 2.12839 A23 2.11055 -0.00227 0.00000 -0.00062 -0.00065 2.10990 A24 2.02895 -0.00338 0.00000 -0.00302 -0.00304 2.02591 A25 1.86691 -0.00265 0.00000 -0.00094 -0.00096 1.86595 A26 2.21217 -0.00408 0.00000 -0.00206 -0.00208 2.21009 A27 2.14956 0.00320 0.00000 -0.00062 -0.00065 2.14890 A28 1.87225 -0.00573 0.00000 0.00010 0.00011 1.87236 A29 2.22227 -0.00359 0.00000 -0.00003 -0.00002 2.22225 A30 2.16083 0.00688 0.00000 -0.00155 -0.00159 2.15924 A31 1.89904 0.00157 0.00000 0.00112 0.00113 1.90016 A32 2.35665 -0.00085 0.00000 -0.00103 -0.00103 2.35562 A33 2.02745 -0.00073 0.00000 -0.00006 -0.00007 2.02738 A34 1.89995 0.00350 0.00000 0.00063 0.00061 1.90056 A35 2.36749 -0.00036 0.00000 -0.00293 -0.00296 2.36453 A36 2.01574 -0.00314 0.00000 0.00233 0.00233 2.01806 A37 1.88575 0.00325 0.00000 -0.00102 -0.00101 1.88474 D1 -0.02626 -0.00131 0.00000 -0.00191 -0.00190 -0.02816 D2 -2.99173 -0.00304 0.00000 -0.00367 -0.00365 -2.99538 D3 2.96009 0.00152 0.00000 0.00127 0.00127 2.96136 D4 -0.00539 -0.00021 0.00000 -0.00049 -0.00048 -0.00586 D5 -0.44357 -0.00002 0.00000 -0.00699 -0.00700 -0.45057 D6 2.90000 0.00330 0.00000 0.00734 0.00734 2.90734 D7 2.85434 -0.00300 0.00000 -0.01043 -0.01043 2.84391 D8 -0.08528 0.00033 0.00000 0.00389 0.00391 -0.08137 D9 0.48896 0.00070 0.00000 0.00997 0.00997 0.49893 D10 -2.92248 -0.00377 0.00000 -0.00487 -0.00482 -2.92730 D11 -2.82991 0.00262 0.00000 0.01208 0.01208 -2.81784 D12 0.04184 -0.00184 0.00000 -0.00276 -0.00272 0.03912 D13 -0.46329 -0.00043 0.00000 -0.00870 -0.00871 -0.47200 D14 1.64448 -0.00013 0.00000 -0.00520 -0.00519 1.63929 D15 -2.63407 0.00128 0.00000 -0.00291 -0.00290 -2.63696 D16 2.93521 0.00359 0.00000 0.00561 0.00557 2.94077 D17 -1.24020 0.00390 0.00000 0.00911 0.00908 -1.23112 D18 0.76443 0.00530 0.00000 0.01141 0.01138 0.77581 D19 0.01306 -0.00024 0.00000 0.00054 0.00055 0.01361 D20 -2.15844 0.00638 0.00000 0.00845 0.00845 -2.14999 D21 2.10273 0.00229 0.00000 0.00509 0.00510 2.10783 D22 -2.07982 -0.00277 0.00000 -0.00311 -0.00311 -2.08293 D23 2.03187 0.00386 0.00000 0.00480 0.00480 2.03666 D24 0.00985 -0.00023 0.00000 0.00144 0.00144 0.01130 D25 2.18355 -0.00638 0.00000 -0.00579 -0.00580 2.17776 D26 0.01206 0.00024 0.00000 0.00211 0.00211 0.01416 D27 -2.00996 -0.00385 0.00000 -0.00125 -0.00125 -2.01120 D28 0.42957 0.00045 0.00000 0.00740 0.00741 0.43699 D29 -2.90509 -0.00267 0.00000 -0.00605 -0.00604 -2.91113 D30 2.60272 -0.00016 0.00000 0.00163 0.00163 2.60435 D31 -0.73194 -0.00328 0.00000 -0.01182 -0.01182 -0.74377 D32 -1.67724 0.00036 0.00000 0.00377 0.00377 -1.67347 D33 1.27128 -0.00276 0.00000 -0.00969 -0.00968 1.26160 D34 -0.03970 -0.00099 0.00000 -0.00230 -0.00228 -0.04199 D35 2.85560 -0.01058 0.00000 -0.00892 -0.00895 2.84665 D36 -2.83758 0.00898 0.00000 0.00877 0.00878 -2.82880 D37 0.05772 -0.00061 0.00000 0.00214 0.00212 0.05984 D38 0.03427 0.00256 0.00000 0.00458 0.00458 0.03885 D39 -3.09555 0.00424 0.00000 0.00148 0.00148 -3.09407 D40 2.84744 -0.00868 0.00000 -0.00634 -0.00635 2.84109 D41 -0.28238 -0.00700 0.00000 -0.00945 -0.00945 -0.29183 D42 0.03234 -0.00067 0.00000 -0.00064 -0.00065 0.03169 D43 -3.11281 0.00138 0.00000 0.01139 0.01134 -3.10147 D44 -2.87376 0.01025 0.00000 0.00544 0.00545 -2.86831 D45 0.26428 0.01229 0.00000 0.01747 0.01744 0.28172 D46 -0.01407 -0.00301 0.00000 -0.00499 -0.00499 -0.01906 D47 3.11825 -0.00434 0.00000 -0.00255 -0.00255 3.11570 D48 -0.01074 0.00218 0.00000 0.00355 0.00355 -0.00718 D49 3.13362 0.00060 0.00000 -0.00576 -0.00576 3.12785 Item Value Threshold Converged? Maximum Force 0.033182 0.000450 NO RMS Force 0.006776 0.000300 NO Maximum Displacement 0.067196 0.001800 NO RMS Displacement 0.023524 0.001200 NO Predicted change in Energy=-1.196932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058124 0.071071 0.001753 2 6 0 -0.055632 0.070642 1.392565 3 6 0 1.173890 0.112849 2.058939 4 6 0 2.365048 0.762780 1.446751 5 6 0 2.359252 0.772506 -0.073620 6 6 0 1.156516 0.147581 -0.679623 7 1 0 -0.991398 -0.132102 -0.544807 8 1 0 -0.985295 -0.126803 1.946061 9 1 0 1.237811 -0.086580 3.140688 10 1 0 2.398016 1.825820 1.819167 11 1 0 3.306557 0.269363 1.824304 12 1 0 3.291702 0.270268 -0.470039 13 1 0 2.401452 1.839663 -0.434243 14 1 0 1.214417 -0.068290 -1.758769 15 6 0 1.410478 -1.773130 1.449093 16 6 0 1.416198 -1.794332 0.034878 17 6 0 2.826098 -1.848699 1.887660 18 1 0 0.571841 -2.019181 2.099445 19 6 0 2.827363 -1.823221 -0.397489 20 1 0 0.579118 -2.007120 -0.624124 21 8 0 3.656700 -1.861725 0.747878 22 8 0 3.393095 -1.906737 2.967800 23 8 0 3.409743 -1.814139 -1.471536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390815 0.000000 3 C 2.398254 1.399128 0.000000 4 C 2.904866 2.518270 1.488638 0.000000 5 C 2.518214 2.911010 2.527457 1.520413 0.000000 6 C 1.394803 2.401913 2.738837 2.522000 1.484704 7 H 1.100458 2.161058 3.395286 4.004104 3.502456 8 H 2.163131 1.099825 2.175374 3.502209 4.009222 9 H 3.399590 2.180286 1.101834 2.204881 3.511044 10 H 3.523459 3.046806 2.119019 1.126869 2.166475 11 H 3.831722 3.395616 2.151237 1.128028 2.180059 12 H 3.388746 3.835855 3.302368 2.185255 1.130864 13 H 3.060642 3.536089 3.271812 2.167750 1.127233 14 H 2.176745 3.400475 3.822218 3.505708 2.203931 15 C 2.766345 2.356304 1.996197 2.709622 3.114336 16 C 2.377909 2.736371 2.791573 3.071242 2.736747 17 C 3.944731 3.497622 2.570370 2.688269 3.306854 18 H 3.027594 2.293636 2.215775 3.373561 3.963656 19 C 3.474734 3.886216 3.537850 3.209729 2.657408 20 H 2.262007 2.964294 3.470857 3.892353 3.346379 21 O 4.253507 4.234510 3.432517 3.007460 3.049164 22 O 4.961862 4.276109 3.135224 3.239876 4.182990 23 O 4.213157 4.874863 4.601801 4.030917 3.122248 6 7 8 9 10 6 C 0.000000 7 H 2.170238 0.000000 8 H 3.399537 2.490881 0.000000 9 H 3.828343 4.307472 2.524074 0.000000 10 H 3.256034 4.572741 3.908405 2.598031 0.000000 11 H 3.302599 4.924052 4.311817 2.477756 1.802229 12 H 2.148953 4.302609 4.928276 4.169311 2.908415 13 H 2.114999 3.925751 4.582891 4.224287 2.253455 14 H 1.102048 2.518610 4.309051 4.899547 4.217841 15 C 2.878378 3.526701 2.949084 2.394944 3.750283 16 C 2.085420 2.982543 3.492913 3.548844 4.153691 17 C 3.655624 4.841165 4.182709 2.682871 3.700004 18 H 3.572103 3.605114 2.455462 2.294047 4.265853 19 C 2.599114 4.179058 4.786066 4.249858 4.291084 20 H 2.231413 2.447142 3.548074 4.277401 4.895864 21 O 3.510839 5.125178 5.098403 3.837669 4.041031 22 O 4.746178 5.891648 4.835536 2.826325 4.030077 23 O 3.090712 4.801887 5.817510 5.382783 5.010150 11 12 13 14 15 11 H 0.000000 12 H 2.294391 0.000000 13 H 2.895875 1.804668 0.000000 14 H 4.162869 2.467906 2.608391 0.000000 15 C 2.812059 3.376025 4.193001 3.638035 0.000000 16 C 3.321798 2.834613 3.794301 2.497420 1.414386 17 C 2.172796 3.203990 4.378992 4.366213 1.483925 18 H 3.576565 4.386510 4.965655 4.370892 1.089408 19 C 3.089482 2.145593 3.687746 2.744897 2.328076 20 H 4.314638 3.545187 4.260833 2.334542 2.245917 21 O 2.413055 2.482326 4.083299 3.932485 2.354796 22 O 2.459773 4.070426 5.156817 5.519690 2.501017 23 O 3.900537 2.315530 3.929745 2.819565 3.539607 16 17 18 19 20 16 C 0.000000 17 C 2.328858 0.000000 18 H 2.241859 2.270593 0.000000 19 C 1.476199 2.285292 3.370528 0.000000 20 H 1.086400 3.373882 2.723605 2.267110 0.000000 21 O 2.352182 1.410380 3.371629 1.414619 3.372690 22 O 3.538755 1.221292 2.954007 3.413531 4.564040 23 O 2.498779 3.409697 4.565920 1.221812 2.961045 21 22 23 21 O 0.000000 22 O 2.235971 0.000000 23 O 2.233618 4.440332 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 -2.241697 0.467356 -0.590706 2 6 0 -2.094303 -0.914810 -0.543207 3 6 0 -1.086512 -1.452316 0.264880 4 6 0 -0.614071 -0.745862 1.487076 5 6 0 -0.783267 0.764392 1.440587 6 6 0 -1.407244 1.266660 0.190496 7 1 0 -2.906217 0.922317 -1.340661 8 1 0 -2.644668 -1.553127 -1.249795 9 1 0 -0.801464 -2.513443 0.182454 10 1 0 -1.199721 -1.152807 2.359568 11 1 0 0.465443 -1.005670 1.686064 12 1 0 0.213751 1.273298 1.601287 13 1 0 -1.440715 1.086867 2.297573 14 1 0 -1.342417 2.353419 0.019441 15 6 0 0.189191 -0.750557 -1.100741 16 6 0 0.059028 0.656534 -1.161084 17 6 0 1.391178 -1.038038 -0.279390 18 1 0 -0.249954 -1.473947 -1.786793 19 6 0 1.138051 1.232522 -0.334579 20 1 0 -0.535922 1.233517 -1.863501 21 8 0 1.931439 0.180799 0.180748 22 8 0 1.984010 -2.051168 0.057760 23 8 0 1.477020 2.359654 -0.006712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163259 1.0075065 0.7474170 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 436.5747095270 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= 13.450028 Diff= 0.911D+01 RMSDP= 0.188D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 0.373687 Diff=-0.131D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.517224 Diff=-0.891D+00 RMSDP= 0.241D-02. It= 4 PL= 0.397D-02 DiagD=F ESCF= -0.654790 Diff=-0.138D+00 RMSDP= 0.364D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -0.617358 Diff= 0.374D-01 RMSDP= 0.196D-03. It= 6 PL= 0.647D-03 DiagD=F ESCF= -0.618101 Diff=-0.743D-03 RMSDP= 0.257D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= -0.618918 Diff=-0.816D-03 RMSDP= 0.649D-04. It= 8 PL= 0.852D-04 DiagD=F ESCF= -0.618654 Diff= 0.263D-03 RMSDP= 0.492D-04. 3-point extrapolation. It= 9 PL= 0.629D-04 DiagD=F ESCF= -0.618693 Diff=-0.385D-04 RMSDP= 0.110D-03. It= 10 PL= 0.227D-03 DiagD=F ESCF= -0.618717 Diff=-0.240D-04 RMSDP= 0.587D-04. It= 11 PL= 0.702D-04 DiagD=F ESCF= -0.618671 Diff= 0.463D-04 RMSDP= 0.446D-04. It= 12 PL= 0.539D-04 DiagD=F ESCF= -0.618702 Diff=-0.316D-04 RMSDP= 0.142D-03. It= 13 PL= 0.171D-04 DiagD=F ESCF= -0.618885 Diff=-0.182D-03 RMSDP= 0.130D-05. It= 14 PL= 0.987D-05 DiagD=F ESCF= -0.618746 Diff= 0.139D-03 RMSDP= 0.891D-06. It= 15 PL= 0.779D-05 DiagD=F ESCF= -0.618746 Diff=-0.143D-07 RMSDP= 0.921D-06. It= 16 PL= 0.275D-05 DiagD=F ESCF= -0.618746 Diff=-0.117D-07 RMSDP= 0.165D-06. It= 17 PL= 0.177D-05 DiagD=F ESCF= -0.618746 Diff= 0.447D-08 RMSDP= 0.114D-06. It= 18 PL= 0.113D-05 DiagD=F ESCF= -0.618746 Diff=-0.235D-09 RMSDP= 0.234D-06. It= 19 PL= 0.867D-07 DiagD=F ESCF= -0.618746 Diff=-0.642D-09 RMSDP= 0.179D-07. Energy= -0.022738937375 NIter= 20. Dipole moment= -2.079502 -0.208228 -0.464268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022404937 0.026905647 0.008593254 2 6 -0.022294279 0.026830487 -0.009326830 3 6 0.007637100 -0.009898603 -0.004059275 4 6 -0.000723360 0.012573552 0.001905946 5 6 -0.000435229 0.012886329 -0.001658277 6 6 0.007200519 -0.009467356 0.004381658 7 1 -0.000101860 0.001570698 -0.000586293 8 1 -0.000088576 0.001679241 0.000619223 9 1 -0.001625140 0.006835550 0.004064274 10 1 0.000317075 -0.000025995 -0.000257408 11 1 0.000309853 0.006612178 -0.000475466 12 1 -0.000468152 0.008784862 0.001227215 13 1 0.000636857 -0.000033726 0.000353122 14 1 -0.001249918 0.004715169 -0.002417614 15 6 0.009420659 -0.000681633 0.013320982 16 6 0.010087700 -0.000499120 -0.014428435 17 6 0.005542557 -0.019804754 -0.000594932 18 1 0.000495404 -0.021590069 0.001701275 19 6 0.006006437 -0.021471015 0.001083033 20 1 0.000019610 -0.022199284 -0.001977952 21 8 0.000495145 -0.001139199 -0.000096437 22 8 0.000390122 -0.000178041 0.000857917 23 8 0.000832413 -0.002404920 -0.002228982 ------------------------------------------------------------------- Cartesian Forces: Max 0.026905647 RMS 0.009303158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023766319 RMS 0.004804449 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03679 0.00642 0.01057 0.01214 0.01567 Eigenvalues --- 0.01842 0.01886 0.02196 0.02410 0.02669 Eigenvalues --- 0.02916 0.03265 0.03392 0.03757 0.04209 Eigenvalues --- 0.04534 0.04873 0.05145 0.05932 0.08033 Eigenvalues --- 0.08200 0.08354 0.08697 0.09035 0.10016 Eigenvalues --- 0.10780 0.11326 0.11504 0.11723 0.13004 Eigenvalues --- 0.13371 0.15250 0.17415 0.17571 0.18467 Eigenvalues --- 0.21557 0.22318 0.25754 0.29378 0.29676 Eigenvalues --- 0.31072 0.31909 0.32510 0.32743 0.33105 Eigenvalues --- 0.35719 0.35879 0.36184 0.36845 0.38237 Eigenvalues --- 0.40557 0.41739 0.42993 0.46071 0.47261 Eigenvalues --- 0.49642 0.53240 0.55746 0.69026 0.69736 Eigenvalues --- 0.78284 1.14574 1.187761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06805 -0.07201 0.00334 0.13438 -0.06176 R6 R7 R8 R9 R10 1 -0.06901 0.00280 0.11321 -0.04084 -0.02046 R11 R12 R13 R14 R15 1 -0.01736 0.39793 0.15825 0.00614 0.00212 R16 R17 R18 R19 R20 1 -0.00017 -0.02106 -0.00097 0.00268 -0.00742 R21 R22 R23 R24 R25 1 0.46712 0.17760 0.20233 0.07298 0.08113 R26 R27 R28 R29 R30 1 -0.04411 -0.07934 -0.00413 -0.02074 -0.00882 R31 R32 R33 R34 R35 1 -0.02415 -0.00162 0.00162 0.00516 0.00273 A1 A2 A3 A4 A5 1 0.02639 -0.03256 0.00793 0.01968 -0.03017 A6 A7 A8 A9 A10 1 0.01137 0.01459 0.01498 0.02046 0.02254 A11 A12 A13 A14 A15 1 -0.01043 -0.01177 -0.00945 -0.00080 0.00886 A16 A17 A18 A19 A20 1 0.02330 0.00144 -0.01313 -0.01052 -0.01181 A21 A22 A23 A24 A25 1 0.00949 0.01111 0.01241 0.01143 0.01451 A26 A27 A28 A29 A30 1 0.04331 0.00533 0.01222 0.03436 0.00389 A31 A32 A33 A34 A35 1 -0.00954 0.00558 0.00396 -0.00852 0.01559 A36 A37 D1 D2 D3 1 -0.00701 -0.00882 -0.00503 -0.01198 0.00873 D4 D5 D6 D7 D8 1 0.00178 0.15338 -0.04466 0.14314 -0.05490 D9 D10 D11 D12 D13 1 -0.14309 0.07095 -0.14039 0.07365 0.13755 D14 D15 D16 D17 D18 1 0.13246 0.13121 -0.06557 -0.07066 -0.07192 D19 D20 D21 D22 D23 1 0.00268 -0.00185 -0.00652 0.00799 0.00346 D24 D25 D26 D27 D28 1 -0.00121 0.00317 -0.00136 -0.00602 -0.14646 D29 D30 D31 D32 D33 1 0.04274 -0.13563 0.05358 -0.13620 0.05300 D34 D35 D36 D37 D38 1 -0.01056 0.20242 -0.19509 0.01789 -0.02040 D39 D40 D41 D42 D43 1 -0.02040 0.16558 0.16558 0.03769 0.02743 D44 D45 D46 D47 D48 1 -0.17116 -0.18141 0.04441 0.04443 -0.05014 D49 1 -0.04204 RFO step: Lambda0=6.183213875D-04 Lambda=-2.37852026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.02399942 RMS(Int)= 0.00012790 Iteration 2 RMS(Cart)= 0.00019347 RMS(Int)= 0.00003676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62826 -0.00483 0.00000 0.00385 0.00384 2.63209 R2 2.63580 0.00448 0.00000 -0.00399 -0.00401 2.63179 R3 2.07956 0.00009 0.00000 -0.00047 -0.00047 2.07909 R4 4.49360 0.02377 0.00000 0.10112 0.10117 4.59476 R5 4.27457 0.01256 0.00000 0.12099 0.12096 4.39553 R6 2.64397 0.00398 0.00000 -0.00358 -0.00361 2.64036 R7 2.07837 0.00009 0.00000 -0.00020 -0.00020 2.07817 R8 4.45277 0.02236 0.00000 0.09801 0.09804 4.55081 R9 4.33434 0.01118 0.00000 0.11160 0.11161 4.44596 R10 2.81312 0.00103 0.00000 0.00122 0.00120 2.81432 R11 2.08216 0.00227 0.00000 -0.00002 -0.00007 2.08209 R12 3.77227 0.00294 0.00000 0.06815 0.06800 3.84027 R13 4.18721 0.00069 0.00000 0.07484 0.07485 4.26206 R14 2.87316 0.00030 0.00000 0.00099 0.00098 2.87415 R15 2.12947 -0.00010 0.00000 -0.00104 -0.00104 2.12843 R16 2.13166 0.00062 0.00000 -0.00079 -0.00079 2.13088 R17 2.80568 -0.00118 0.00000 0.00211 0.00211 2.80780 R18 2.13702 0.00246 0.00000 -0.00088 -0.00089 2.13613 R19 2.13016 -0.00012 0.00000 -0.00126 -0.00126 2.12891 R20 2.08257 0.00138 0.00000 0.00080 0.00080 2.08337 R21 3.94087 0.00487 0.00000 0.05940 0.05937 4.00024 R22 4.21676 -0.00485 0.00000 0.06550 0.06553 4.28229 R23 4.52579 0.00070 0.00000 0.05906 0.05915 4.58494 R24 4.10599 0.01357 0.00000 0.07796 0.07796 4.18395 R25 4.05458 0.00693 0.00000 0.06617 0.06623 4.12081 R26 4.37572 0.00925 0.00000 0.06775 0.06771 4.44343 R27 2.67280 0.01256 0.00000 -0.00275 -0.00271 2.67009 R28 2.80421 0.00844 0.00000 0.00238 0.00239 2.80660 R29 2.05868 0.00321 0.00000 0.00047 0.00046 2.05915 R30 2.78961 0.00801 0.00000 0.00399 0.00401 2.79362 R31 2.05300 0.00570 0.00000 0.00212 0.00211 2.05511 R32 2.66523 -0.00051 0.00000 -0.00055 -0.00057 2.66466 R33 2.30791 0.00095 0.00000 -0.00046 -0.00046 2.30745 R34 2.67324 0.00033 0.00000 -0.00175 -0.00177 2.67147 R35 2.30889 -0.00134 0.00000 -0.00071 -0.00069 2.30820 A1 2.07941 -0.00059 0.00000 -0.00304 -0.00305 2.07636 A2 2.09223 0.00090 0.00000 0.00220 0.00221 2.09444 A3 2.10138 -0.00006 0.00000 0.00092 0.00092 2.10230 A4 2.06899 -0.00193 0.00000 -0.00109 -0.00111 2.06788 A5 2.09647 0.00166 0.00000 0.00154 0.00155 2.09802 A6 2.10428 0.00044 0.00000 -0.00013 -0.00012 2.10416 A7 2.11820 0.00174 0.00000 -0.00212 -0.00217 2.11603 A8 2.10961 -0.00067 0.00000 -0.00177 -0.00184 2.10777 A9 2.02233 -0.00181 0.00000 -0.00102 -0.00107 2.02126 A10 1.99432 0.00003 0.00000 -0.00224 -0.00227 1.99204 A11 1.87482 0.00180 0.00000 0.00195 0.00196 1.87679 A12 1.91691 -0.00417 0.00000 -0.00223 -0.00224 1.91467 A13 1.90134 -0.00077 0.00000 0.00255 0.00256 1.90390 A14 1.91843 0.00149 0.00000 -0.00187 -0.00188 1.91655 A15 1.85210 0.00180 0.00000 0.00235 0.00235 1.85445 A16 1.99166 -0.00268 0.00000 -0.00234 -0.00233 1.98933 A17 1.92256 0.00362 0.00000 -0.00070 -0.00074 1.92182 A18 1.90268 -0.00015 0.00000 0.00209 0.00209 1.90477 A19 1.91552 -0.00418 0.00000 -0.00397 -0.00398 1.91155 A20 1.87363 0.00287 0.00000 0.00329 0.00329 1.87692 A21 1.85192 0.00078 0.00000 0.00214 0.00215 1.85407 A22 2.12839 0.00321 0.00000 -0.00131 -0.00142 2.12697 A23 2.10990 -0.00149 0.00000 -0.00063 -0.00073 2.10917 A24 2.02591 -0.00216 0.00000 -0.00274 -0.00283 2.02308 A25 1.86595 -0.00153 0.00000 -0.00035 -0.00037 1.86559 A26 2.21009 -0.00280 0.00000 -0.00160 -0.00170 2.20840 A27 2.14890 0.00168 0.00000 -0.00465 -0.00473 2.14418 A28 1.87236 -0.00389 0.00000 -0.00045 -0.00047 1.87189 A29 2.22225 -0.00249 0.00000 -0.00120 -0.00133 2.22091 A30 2.15924 0.00452 0.00000 -0.00419 -0.00433 2.15491 A31 1.90016 0.00098 0.00000 0.00092 0.00094 1.90110 A32 2.35562 -0.00053 0.00000 -0.00087 -0.00088 2.35474 A33 2.02738 -0.00045 0.00000 -0.00004 -0.00004 2.02734 A34 1.90056 0.00241 0.00000 0.00068 0.00069 1.90125 A35 2.36453 -0.00012 0.00000 -0.00292 -0.00295 2.36158 A36 2.01806 -0.00231 0.00000 0.00217 0.00215 2.02021 A37 1.88474 0.00199 0.00000 -0.00078 -0.00079 1.88395 D1 -0.02816 -0.00090 0.00000 0.00094 0.00095 -0.02721 D2 -2.99538 -0.00203 0.00000 -0.00107 -0.00105 -2.99644 D3 2.96136 0.00100 0.00000 0.00158 0.00159 2.96295 D4 -0.00586 -0.00014 0.00000 -0.00043 -0.00042 -0.00628 D5 -0.45057 -0.00040 0.00000 -0.01625 -0.01624 -0.46681 D6 2.90734 0.00241 0.00000 0.01043 0.01044 2.91777 D7 2.84391 -0.00239 0.00000 -0.01700 -0.01699 2.82692 D8 -0.08137 0.00042 0.00000 0.00967 0.00968 -0.07168 D9 0.49893 0.00083 0.00000 0.01438 0.01437 0.51330 D10 -2.92730 -0.00259 0.00000 -0.00648 -0.00644 -2.93374 D11 -2.81784 0.00209 0.00000 0.01657 0.01655 -2.80128 D12 0.03912 -0.00133 0.00000 -0.00429 -0.00425 0.03487 D13 -0.47200 -0.00066 0.00000 -0.01386 -0.01385 -0.48585 D14 1.63929 -0.00033 0.00000 -0.01066 -0.01065 1.62864 D15 -2.63696 0.00062 0.00000 -0.00797 -0.00795 -2.64491 D16 2.94077 0.00246 0.00000 0.00612 0.00609 2.94686 D17 -1.23112 0.00279 0.00000 0.00931 0.00929 -1.22183 D18 0.77581 0.00374 0.00000 0.01201 0.01199 0.78780 D19 0.01361 -0.00018 0.00000 -0.00028 -0.00028 0.01333 D20 -2.14999 0.00450 0.00000 0.00726 0.00728 -2.14271 D21 2.10783 0.00161 0.00000 0.00388 0.00389 2.11172 D22 -2.08293 -0.00195 0.00000 -0.00313 -0.00313 -2.08606 D23 2.03666 0.00273 0.00000 0.00441 0.00442 2.04108 D24 0.01130 -0.00015 0.00000 0.00103 0.00103 0.01232 D25 2.17776 -0.00450 0.00000 -0.00637 -0.00637 2.17138 D26 0.01416 0.00018 0.00000 0.00117 0.00118 0.01534 D27 -2.01120 -0.00270 0.00000 -0.00221 -0.00221 -2.01341 D28 0.43699 0.00065 0.00000 0.01533 0.01532 0.45230 D29 -2.91113 -0.00199 0.00000 -0.00990 -0.00989 -2.92102 D30 2.60435 0.00017 0.00000 0.00956 0.00955 2.61390 D31 -0.74377 -0.00247 0.00000 -0.01567 -0.01566 -0.75943 D32 -1.67347 0.00050 0.00000 0.01184 0.01182 -1.66165 D33 1.26160 -0.00214 0.00000 -0.01339 -0.01338 1.24821 D34 -0.04199 -0.00063 0.00000 0.00108 0.00108 -0.04091 D35 2.84665 -0.00785 0.00000 -0.02417 -0.02420 2.82246 D36 -2.82880 0.00670 0.00000 0.02133 0.02133 -2.80746 D37 0.05984 -0.00052 0.00000 -0.00392 -0.00394 0.05590 D38 0.03885 0.00174 0.00000 0.00232 0.00231 0.04116 D39 -3.09407 0.00296 0.00000 -0.00006 -0.00007 -3.09414 D40 2.84109 -0.00636 0.00000 -0.01633 -0.01630 2.82479 D41 -0.29183 -0.00515 0.00000 -0.01871 -0.01869 -0.31052 D42 0.03169 -0.00051 0.00000 -0.00401 -0.00401 0.02768 D43 -3.10147 0.00095 0.00000 0.00709 0.00707 -3.09440 D44 -2.86831 0.00758 0.00000 0.01960 0.01957 -2.84874 D45 0.28172 0.00904 0.00000 0.03070 0.03065 0.31237 D46 -0.01906 -0.00208 0.00000 -0.00480 -0.00479 -0.02385 D47 3.11570 -0.00305 0.00000 -0.00293 -0.00292 3.11278 D48 -0.00718 0.00156 0.00000 0.00547 0.00546 -0.00172 D49 3.12785 0.00043 0.00000 -0.00319 -0.00321 3.12464 Item Value Threshold Converged? Maximum Force 0.023766 0.000450 NO RMS Force 0.004804 0.000300 NO Maximum Displacement 0.070145 0.001800 NO RMS Displacement 0.024095 0.001200 NO Predicted change in Energy=-9.525849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070114 0.094660 0.001980 2 6 0 -0.064989 0.095156 1.394814 3 6 0 1.165200 0.125750 2.056563 4 6 0 2.354980 0.780475 1.445261 5 6 0 2.347337 0.788961 -0.075628 6 6 0 1.144217 0.157664 -0.676988 7 1 0 -1.005281 -0.097966 -0.544663 8 1 0 -0.994933 -0.090742 1.951617 9 1 0 1.227651 -0.067850 3.139416 10 1 0 2.387510 1.842368 1.819314 11 1 0 3.296029 0.284942 1.819933 12 1 0 3.277342 0.283099 -0.471833 13 1 0 2.389268 1.854428 -0.439192 14 1 0 1.198687 -0.050053 -1.758343 15 6 0 1.425816 -1.795370 1.447355 16 6 0 1.434966 -1.814683 0.034565 17 6 0 2.841169 -1.880774 1.889243 18 1 0 0.587977 -2.054196 2.094179 19 6 0 2.849201 -1.853689 -0.394217 20 1 0 0.601508 -2.041890 -0.626056 21 8 0 3.675180 -1.894607 0.752335 22 8 0 3.404378 -1.943856 2.970803 23 8 0 3.431751 -1.841342 -1.467724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392844 0.000000 3 C 2.397558 1.397216 0.000000 4 C 2.904218 2.515642 1.489271 0.000000 5 C 2.516376 2.909104 2.526566 1.520933 0.000000 6 C 1.392683 2.399677 2.733818 2.521465 1.485822 7 H 1.100209 2.164028 3.395205 4.002850 3.499526 8 H 2.165814 1.099720 2.173490 3.498190 4.006791 9 H 3.399134 2.177412 1.101795 2.204696 3.510603 10 H 3.520952 3.041004 2.120638 1.126317 2.168429 11 H 3.830416 3.393109 2.149829 1.127611 2.178809 12 H 3.386071 3.832867 3.298286 2.184808 1.130391 13 H 3.056137 3.532987 3.273448 2.169266 1.126569 14 H 2.174750 3.400053 3.819101 3.505691 2.203377 15 C 2.810540 2.408184 2.032181 2.738308 3.138065 16 C 2.431444 2.783456 2.815410 3.093758 2.761074 17 C 3.992452 3.548875 2.619734 2.741486 3.351429 18 H 3.070499 2.352698 2.255386 3.402757 3.985844 19 C 3.532059 3.935878 3.572165 3.250655 2.708684 20 H 2.326016 3.015808 3.494690 3.915452 3.371143 21 O 4.306675 4.284951 3.476040 3.062539 3.106482 22 O 5.004155 4.321784 3.183241 3.294010 4.226863 23 O 4.262768 4.916435 4.628963 4.064338 3.167393 6 7 8 9 10 6 C 0.000000 7 H 2.168686 0.000000 8 H 3.398122 2.496312 0.000000 9 H 3.823972 4.308055 2.520173 0.000000 10 H 3.258148 4.567748 3.898121 2.595550 0.000000 11 H 3.298653 4.923333 4.309389 2.478646 1.803049 12 H 2.146637 4.300160 4.925973 4.167196 2.910752 13 H 2.117949 3.917388 4.577387 4.225038 2.258539 14 H 1.102471 2.516504 4.310154 4.897877 4.218315 15 C 2.899393 3.572052 3.003342 2.426245 3.781052 16 C 2.116836 3.039314 3.542806 3.568544 4.179318 17 C 3.690585 4.888505 4.233649 2.730030 3.751331 18 H 3.589024 3.650862 2.526080 2.333940 4.300824 19 C 2.651881 4.238187 4.836144 4.278459 4.332865 20 H 2.266090 2.523338 3.605551 4.297402 4.925149 21 O 3.558168 5.178498 5.148026 3.876286 4.094084 22 O 4.778190 5.933878 4.881262 2.878536 4.086006 23 O 3.139124 4.855785 5.861060 5.406391 5.046264 11 12 13 14 15 11 H 0.000000 12 H 2.291843 0.000000 13 H 2.896403 1.805220 0.000000 14 H 4.161145 2.467165 2.604744 0.000000 15 C 2.822093 3.381046 4.219992 3.657078 0.000000 16 C 3.325586 2.837513 3.820670 2.526710 1.412953 17 C 2.214052 3.232224 4.424654 4.399337 1.485187 18 H 3.588917 4.390905 4.993992 4.385371 1.089654 19 C 3.110605 2.180641 3.736803 2.799668 2.328265 20 H 4.319427 3.548162 4.290956 2.367723 2.244836 21 O 2.456411 2.529677 4.138668 3.979812 2.356383 22 O 2.510734 4.102099 5.204372 5.551251 2.501529 23 O 3.917677 2.351359 3.975345 2.877455 3.538866 16 17 18 19 20 16 C 0.000000 17 C 2.328434 0.000000 18 H 2.239814 2.269129 0.000000 19 C 1.478322 2.283635 3.368301 0.000000 20 H 1.087518 3.371760 2.720296 2.267442 0.000000 21 O 2.353751 1.410080 3.369991 1.413683 3.371812 22 O 3.537904 1.221047 2.951739 3.411702 4.561040 23 O 2.498946 3.408749 4.562840 1.221447 2.959544 21 22 23 21 O 0.000000 22 O 2.235477 0.000000 23 O 2.234001 4.439795 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 -2.258998 0.484331 -0.615597 2 6 0 -2.122841 -0.900796 -0.561739 3 6 0 -1.126406 -1.441075 0.255224 4 6 0 -0.672786 -0.738503 1.487519 5 6 0 -0.828692 0.773488 1.434467 6 6 0 -1.422657 1.275254 0.168329 7 1 0 -2.914669 0.943750 -1.370243 8 1 0 -2.673708 -1.538803 -1.268051 9 1 0 -0.853931 -2.506162 0.182432 10 1 0 -1.276270 -1.140956 2.349162 11 1 0 0.401553 -1.004572 1.703178 12 1 0 0.170224 1.273552 1.607349 13 1 0 -1.497301 1.105620 2.278154 14 1 0 -1.353408 2.362817 0.001437 15 6 0 0.219194 -0.749233 -1.101417 16 6 0 0.103963 0.657720 -1.161738 17 6 0 1.410660 -1.049223 -0.267034 18 1 0 -0.206167 -1.465584 -1.803739 19 6 0 1.182716 1.222310 -0.323306 20 1 0 -0.462158 1.241454 -1.883856 21 8 0 1.956995 0.162897 0.202655 22 8 0 1.989140 -2.068700 0.074995 23 8 0 1.523980 2.346209 0.011842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153310 0.9819822 0.7340060 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 434.1964821802 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= 13.135214 Diff= 0.880D+01 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 0.104193 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.784814 Diff=-0.889D+00 RMSDP= 0.240D-02. It= 4 PL= 0.374D-02 DiagD=F ESCF= -0.921255 Diff=-0.136D+00 RMSDP= 0.338D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -0.883682 Diff= 0.376D-01 RMSDP= 0.170D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -0.884272 Diff=-0.590D-03 RMSDP= 0.212D-03. It= 7 PL= 0.932D-04 DiagD=F ESCF= -0.884845 Diff=-0.573D-03 RMSDP= 0.518D-04. It= 8 PL= 0.754D-04 DiagD=F ESCF= -0.884652 Diff= 0.193D-03 RMSDP= 0.393D-04. 3-point extrapolation. It= 9 PL= 0.516D-04 DiagD=F ESCF= -0.884676 Diff=-0.244D-04 RMSDP= 0.866D-04. It= 10 PL= 0.181D-03 DiagD=F ESCF= -0.884692 Diff=-0.159D-04 RMSDP= 0.470D-04. It= 11 PL= 0.550D-04 DiagD=F ESCF= -0.884662 Diff= 0.305D-04 RMSDP= 0.358D-04. It= 12 PL= 0.443D-04 DiagD=F ESCF= -0.884682 Diff=-0.202D-04 RMSDP= 0.115D-03. It= 13 PL= 0.134D-04 DiagD=F ESCF= -0.884800 Diff=-0.118D-03 RMSDP= 0.112D-05. It= 14 PL= 0.815D-05 DiagD=F ESCF= -0.884710 Diff= 0.900D-04 RMSDP= 0.735D-06. It= 15 PL= 0.609D-05 DiagD=F ESCF= -0.884710 Diff=-0.970D-08 RMSDP= 0.704D-06. It= 16 PL= 0.231D-05 DiagD=F ESCF= -0.884710 Diff=-0.688D-08 RMSDP= 0.123D-06. It= 17 PL= 0.141D-05 DiagD=F ESCF= -0.884710 Diff= 0.250D-08 RMSDP= 0.827D-07. Energy= -0.032513136526 NIter= 18. Dipole moment= -2.073595 -0.190927 -0.519179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015353615 0.020164420 0.005282989 2 6 -0.014992721 0.019734023 -0.005521271 3 6 0.004969692 -0.005458797 -0.002803095 4 6 -0.000682657 0.008440697 0.001347652 5 6 -0.000626564 0.008677110 -0.001256492 6 6 0.005230364 -0.006108930 0.002953686 7 1 -0.000104007 0.001058658 -0.000370114 8 1 -0.000081060 0.001149546 0.000390547 9 1 -0.001225330 0.005252755 0.003159472 10 1 0.000112949 -0.000014929 -0.000196098 11 1 0.000182173 0.005374673 -0.000353004 12 1 -0.000515788 0.007596784 0.001180128 13 1 0.000353081 -0.000022778 0.000242116 14 1 -0.000993626 0.003461909 -0.001463818 15 6 0.006907977 -0.001882250 0.006921663 16 6 0.006991739 -0.000308605 -0.008835476 17 6 0.003568971 -0.014438106 -0.000265649 18 1 0.000647932 -0.016566884 0.001354866 19 6 0.003604245 -0.015464348 0.000863047 20 1 0.000598572 -0.017224725 -0.001262076 21 8 0.000225620 -0.001111048 -0.000110044 22 8 0.000278725 0.000021862 0.000631860 23 8 0.000903327 -0.002331037 -0.001890892 ------------------------------------------------------------------- Cartesian Forces: Max 0.020164420 RMS 0.006631507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016587107 RMS 0.003358565 Search for a saddle point. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03658 0.00646 0.01059 0.01213 0.01567 Eigenvalues --- 0.01841 0.01887 0.02165 0.02411 0.02664 Eigenvalues --- 0.02919 0.03200 0.03367 0.03707 0.04136 Eigenvalues --- 0.04525 0.04866 0.05146 0.05916 0.08032 Eigenvalues --- 0.08177 0.08362 0.08702 0.09025 0.10018 Eigenvalues --- 0.10790 0.11326 0.11514 0.11753 0.12994 Eigenvalues --- 0.13370 0.15248 0.17407 0.17575 0.18466 Eigenvalues --- 0.21540 0.22330 0.25524 0.29384 0.29670 Eigenvalues --- 0.31044 0.31900 0.32490 0.32739 0.33089 Eigenvalues --- 0.35715 0.35869 0.36163 0.36845 0.38231 Eigenvalues --- 0.40555 0.41737 0.42992 0.46048 0.47172 Eigenvalues --- 0.49598 0.53176 0.55613 0.69004 0.69673 Eigenvalues --- 0.78103 1.14572 1.187681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06751 -0.07138 0.00344 0.13833 -0.06454 R6 R7 R8 R9 R10 1 -0.06861 0.00284 0.11673 -0.04327 -0.02029 R11 R12 R13 R14 R15 1 -0.01758 0.39658 0.15552 0.00586 0.00202 R16 R17 R18 R19 R20 1 0.00007 -0.02126 -0.00052 0.00263 -0.00752 R21 R22 R23 R24 R25 1 0.46840 0.17461 0.20186 0.07454 0.08060 R26 R27 R28 R29 R30 1 -0.04344 -0.07876 -0.00368 -0.02066 -0.00876 R31 R32 R33 R34 R35 1 -0.02453 -0.00152 0.00162 0.00547 0.00275 A1 A2 A3 A4 A5 1 0.02677 -0.03274 0.00775 0.01965 -0.03025 A6 A7 A8 A9 A10 1 0.01144 0.01616 0.01601 0.02157 0.02274 A11 A12 A13 A14 A15 1 -0.01004 -0.01297 -0.00923 -0.00078 0.00933 A16 A17 A18 A19 A20 1 0.02349 0.00171 -0.01306 -0.01184 -0.01142 A21 A22 A23 A24 A25 1 0.01000 0.01287 0.01359 0.01300 0.01454 A26 A27 A28 A29 A30 1 0.04443 0.00738 0.01230 0.03586 0.00754 A31 A32 A33 A34 A35 1 -0.00981 0.00555 0.00425 -0.00866 0.01619 A36 A37 D1 D2 D3 1 -0.00736 -0.00827 -0.00544 -0.01215 0.00860 D4 D5 D6 D7 D8 1 0.00189 0.15353 -0.04520 0.14302 -0.05571 D9 D10 D11 D12 D13 1 -0.14245 0.07105 -0.13997 0.07352 0.13696 D14 D15 D16 D17 D18 1 0.13263 0.13148 -0.06566 -0.06999 -0.07113 D19 D20 D21 D22 D23 1 0.00277 -0.00020 -0.00568 0.00721 0.00424 D24 D25 D26 D27 D28 1 -0.00123 0.00170 -0.00127 -0.00674 -0.14651 D29 D30 D31 D32 D33 1 0.04309 -0.13638 0.05322 -0.13684 0.05276 D34 D35 D36 D37 D38 1 -0.01168 0.20187 -0.19474 0.01882 -0.01974 D39 D40 D41 D42 D43 1 -0.01873 0.16474 0.16576 0.03895 0.02788 D44 D45 D46 D47 D48 1 -0.17013 -0.18120 0.04458 0.04380 -0.05101 D49 1 -0.04207 RFO step: Lambda0=1.424935603D-04 Lambda=-1.67999008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.02407170 RMS(Int)= 0.00014647 Iteration 2 RMS(Cart)= 0.00019567 RMS(Int)= 0.00005761 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 -0.00278 0.00000 0.00333 0.00333 2.63542 R2 2.63179 0.00252 0.00000 -0.00272 -0.00273 2.62906 R3 2.07909 0.00009 0.00000 -0.00041 -0.00041 2.07869 R4 4.59476 0.01659 0.00000 0.09262 0.09266 4.68742 R5 4.39553 0.00961 0.00000 0.12510 0.12509 4.52062 R6 2.64036 0.00192 0.00000 -0.00331 -0.00334 2.63702 R7 2.07817 0.00007 0.00000 -0.00012 -0.00012 2.07805 R8 4.55081 0.01560 0.00000 0.09162 0.09165 4.64246 R9 4.44596 0.00848 0.00000 0.11024 0.11026 4.55621 R10 2.81432 0.00043 0.00000 0.00088 0.00086 2.81518 R11 2.08209 0.00134 0.00000 0.00014 0.00011 2.08220 R12 3.84027 0.00281 0.00000 0.06024 0.06010 3.90037 R13 4.26206 0.00127 0.00000 0.07227 0.07229 4.33435 R14 2.87415 0.00019 0.00000 0.00071 0.00071 2.87485 R15 2.12843 -0.00008 0.00000 -0.00081 -0.00081 2.12763 R16 2.13088 0.00035 0.00000 -0.00118 -0.00118 2.12970 R17 2.80780 -0.00120 0.00000 0.00189 0.00188 2.80968 R18 2.13613 0.00155 0.00000 -0.00159 -0.00160 2.13453 R19 2.12891 -0.00009 0.00000 -0.00100 -0.00100 2.12790 R20 2.08337 0.00073 0.00000 0.00037 0.00037 2.08374 R21 4.00024 0.00387 0.00000 0.04024 0.04018 4.04042 R22 4.28229 -0.00262 0.00000 0.06000 0.06002 4.34231 R23 4.58494 0.00138 0.00000 0.05757 0.05764 4.64258 R24 4.18395 0.00996 0.00000 0.08053 0.08053 4.26449 R25 4.12081 0.00540 0.00000 0.06891 0.06897 4.18978 R26 4.44343 0.00718 0.00000 0.08018 0.08015 4.52357 R27 2.67009 0.00748 0.00000 -0.00267 -0.00262 2.66747 R28 2.80660 0.00557 0.00000 0.00224 0.00225 2.80884 R29 2.05915 0.00216 0.00000 0.00088 0.00087 2.06001 R30 2.79362 0.00527 0.00000 0.00455 0.00459 2.79821 R31 2.05511 0.00359 0.00000 0.00209 0.00208 2.05720 R32 2.66466 -0.00044 0.00000 -0.00054 -0.00058 2.66408 R33 2.30745 0.00069 0.00000 -0.00044 -0.00044 2.30700 R34 2.67147 0.00015 0.00000 -0.00190 -0.00193 2.66954 R35 2.30820 -0.00076 0.00000 -0.00072 -0.00070 2.30750 A1 2.07636 -0.00029 0.00000 -0.00315 -0.00317 2.07319 A2 2.09444 0.00050 0.00000 0.00166 0.00167 2.09611 A3 2.10230 -0.00004 0.00000 0.00128 0.00129 2.10359 A4 2.06788 -0.00127 0.00000 -0.00098 -0.00100 2.06688 A5 2.09802 0.00105 0.00000 0.00089 0.00090 2.09892 A6 2.10416 0.00033 0.00000 0.00039 0.00040 2.10457 A7 2.11603 0.00097 0.00000 -0.00357 -0.00366 2.11237 A8 2.10777 -0.00045 0.00000 -0.00150 -0.00157 2.10619 A9 2.02126 -0.00110 0.00000 -0.00081 -0.00087 2.02039 A10 1.99204 0.00010 0.00000 -0.00208 -0.00212 1.98992 A11 1.87679 0.00111 0.00000 0.00102 0.00104 1.87782 A12 1.91467 -0.00279 0.00000 -0.00127 -0.00127 1.91340 A13 1.90390 -0.00048 0.00000 0.00211 0.00212 1.90602 A14 1.91655 0.00093 0.00000 -0.00160 -0.00159 1.91496 A15 1.85445 0.00123 0.00000 0.00223 0.00223 1.85668 A16 1.98933 -0.00171 0.00000 -0.00220 -0.00220 1.98712 A17 1.92182 0.00238 0.00000 -0.00087 -0.00089 1.92093 A18 1.90477 -0.00009 0.00000 0.00178 0.00178 1.90654 A19 1.91155 -0.00284 0.00000 -0.00248 -0.00249 1.90905 A20 1.87692 0.00187 0.00000 0.00235 0.00236 1.87927 A21 1.85407 0.00055 0.00000 0.00182 0.00184 1.85591 A22 2.12697 0.00187 0.00000 -0.00361 -0.00378 2.12319 A23 2.10917 -0.00097 0.00000 -0.00103 -0.00118 2.10800 A24 2.02308 -0.00130 0.00000 -0.00196 -0.00211 2.02098 A25 1.86559 -0.00081 0.00000 0.00016 0.00017 1.86576 A26 2.20840 -0.00187 0.00000 -0.00145 -0.00162 2.20678 A27 2.14418 0.00071 0.00000 -0.00734 -0.00746 2.13672 A28 1.87189 -0.00256 0.00000 -0.00082 -0.00089 1.87100 A29 2.22091 -0.00172 0.00000 -0.00239 -0.00270 2.21822 A30 2.15491 0.00279 0.00000 -0.00643 -0.00671 2.14820 A31 1.90110 0.00052 0.00000 0.00059 0.00061 1.90171 A32 2.35474 -0.00031 0.00000 -0.00060 -0.00061 2.35412 A33 2.02734 -0.00022 0.00000 0.00002 0.00001 2.02735 A34 1.90125 0.00159 0.00000 0.00061 0.00065 1.90190 A35 2.36158 0.00003 0.00000 -0.00241 -0.00245 2.35913 A36 2.02021 -0.00164 0.00000 0.00170 0.00166 2.02188 A37 1.88395 0.00122 0.00000 -0.00044 -0.00046 1.88349 D1 -0.02721 -0.00058 0.00000 0.00320 0.00322 -0.02399 D2 -2.99644 -0.00131 0.00000 0.00123 0.00124 -2.99520 D3 2.96295 0.00065 0.00000 0.00179 0.00181 2.96475 D4 -0.00628 -0.00009 0.00000 -0.00019 -0.00018 -0.00646 D5 -0.46681 -0.00050 0.00000 -0.02166 -0.02164 -0.48845 D6 2.91777 0.00169 0.00000 0.01156 0.01156 2.92933 D7 2.82692 -0.00178 0.00000 -0.02028 -0.02025 2.80667 D8 -0.07168 0.00041 0.00000 0.01295 0.01295 -0.05873 D9 0.51330 0.00072 0.00000 0.01598 0.01596 0.52926 D10 -2.93374 -0.00174 0.00000 -0.00712 -0.00709 -2.94082 D11 -2.80128 0.00153 0.00000 0.01802 0.01800 -2.78329 D12 0.03487 -0.00092 0.00000 -0.00508 -0.00505 0.02982 D13 -0.48585 -0.00063 0.00000 -0.01611 -0.01609 -0.50194 D14 1.62864 -0.00038 0.00000 -0.01404 -0.01402 1.61462 D15 -2.64491 0.00024 0.00000 -0.01151 -0.01148 -2.65639 D16 2.94686 0.00162 0.00000 0.00599 0.00597 2.95283 D17 -1.22183 0.00188 0.00000 0.00806 0.00804 -1.21379 D18 0.78780 0.00249 0.00000 0.01059 0.01058 0.79838 D19 0.01333 -0.00015 0.00000 -0.00103 -0.00103 0.01230 D20 -2.14271 0.00301 0.00000 0.00453 0.00455 -2.13816 D21 2.11172 0.00105 0.00000 0.00180 0.00180 2.11352 D22 -2.08606 -0.00130 0.00000 -0.00247 -0.00247 -2.08854 D23 2.04108 0.00185 0.00000 0.00309 0.00310 2.04418 D24 0.01232 -0.00010 0.00000 0.00035 0.00035 0.01268 D25 2.17138 -0.00303 0.00000 -0.00546 -0.00547 2.16591 D26 0.01534 0.00013 0.00000 0.00010 0.00010 0.01545 D27 -2.01341 -0.00183 0.00000 -0.00264 -0.00264 -2.01606 D28 0.45230 0.00062 0.00000 0.01979 0.01976 0.47207 D29 -2.92102 -0.00144 0.00000 -0.01176 -0.01175 -2.93277 D30 2.61390 0.00031 0.00000 0.01513 0.01509 2.62899 D31 -0.75943 -0.00176 0.00000 -0.01642 -0.01641 -0.77584 D32 -1.66165 0.00051 0.00000 0.01727 0.01725 -1.64440 D33 1.24821 -0.00156 0.00000 -0.01428 -0.01426 1.23395 D34 -0.04091 -0.00040 0.00000 0.00346 0.00345 -0.03745 D35 2.82246 -0.00564 0.00000 -0.03444 -0.03445 2.78800 D36 -2.80746 0.00480 0.00000 0.02881 0.02881 -2.77865 D37 0.05590 -0.00044 0.00000 -0.00909 -0.00910 0.04680 D38 0.04116 0.00112 0.00000 -0.00015 -0.00015 0.04101 D39 -3.09414 0.00198 0.00000 -0.00184 -0.00186 -3.09600 D40 2.82479 -0.00451 0.00000 -0.02286 -0.02280 2.80199 D41 -0.31052 -0.00366 0.00000 -0.02455 -0.02451 -0.33503 D42 0.02768 -0.00033 0.00000 -0.00558 -0.00556 0.02211 D43 -3.09440 0.00060 0.00000 0.00228 0.00229 -3.09212 D44 -2.84874 0.00550 0.00000 0.02979 0.02973 -2.81901 D45 0.31237 0.00644 0.00000 0.03766 0.03758 0.34994 D46 -0.02385 -0.00134 0.00000 -0.00330 -0.00329 -0.02714 D47 3.11278 -0.00202 0.00000 -0.00197 -0.00194 3.11084 D48 -0.00172 0.00101 0.00000 0.00547 0.00545 0.00373 D49 3.12464 0.00030 0.00000 -0.00072 -0.00075 3.12389 Item Value Threshold Converged? Maximum Force 0.016587 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.071376 0.001800 NO RMS Displacement 0.024167 0.001200 NO Predicted change in Energy=-7.064111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081781 0.118664 0.003470 2 6 0 -0.073869 0.120099 1.398053 3 6 0 1.157003 0.137308 2.055271 4 6 0 2.344609 0.797304 1.444295 5 6 0 2.335137 0.803523 -0.076970 6 6 0 1.132871 0.163631 -0.673394 7 1 0 -1.019389 -0.061921 -0.542668 8 1 0 -1.004538 -0.052972 1.957652 9 1 0 1.218065 -0.049842 3.139393 10 1 0 2.374313 1.858650 1.818853 11 1 0 3.286146 0.302387 1.816676 12 1 0 3.264260 0.297244 -0.472300 13 1 0 2.373697 1.867410 -0.443872 14 1 0 1.182773 -0.035102 -1.756855 15 6 0 1.441013 -1.813381 1.443566 16 6 0 1.453982 -1.828995 0.032148 17 6 0 2.855421 -1.911587 1.889791 18 1 0 0.604817 -2.088651 2.086488 19 6 0 2.871596 -1.883374 -0.392154 20 1 0 0.625780 -2.077137 -0.629367 21 8 0 3.693191 -1.929478 0.756091 22 8 0 3.414174 -1.980484 2.973041 23 8 0 3.455579 -1.872809 -1.464477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394606 0.000000 3 C 2.396835 1.395449 0.000000 4 C 2.902395 2.511928 1.489729 0.000000 5 C 2.513363 2.906213 2.525528 1.521307 0.000000 6 C 1.391239 2.397709 2.728898 2.520805 1.486818 7 H 1.099995 2.166458 3.394947 4.000347 3.495528 8 H 2.167894 1.099658 2.172095 3.493320 4.003336 9 H 3.398824 2.174911 1.101850 2.204566 3.510138 10 H 3.515048 3.032033 2.121498 1.125891 2.170016 11 H 3.829412 3.390896 2.148820 1.126988 2.177487 12 H 3.384411 3.830497 3.294651 2.183840 1.129546 13 H 3.047556 3.526523 3.274036 2.170518 1.126037 14 H 2.172898 3.399512 3.816109 3.505727 2.203009 15 C 2.850539 2.456682 2.063984 2.762637 3.155896 16 C 2.480477 2.828250 2.836824 3.112045 2.778218 17 C 4.038227 3.598652 2.666454 2.792398 3.392738 18 H 3.111691 2.411044 2.293638 3.430455 4.004901 19 C 3.589862 3.986792 3.607335 3.291853 2.757997 20 H 2.392210 3.070471 3.520404 3.939145 3.394886 21 O 4.360245 4.336315 3.520187 3.118916 3.163479 22 O 5.044449 4.365716 3.228337 3.346213 4.268206 23 O 4.316682 4.962133 4.659682 4.101794 3.216103 6 7 8 9 10 6 C 0.000000 7 H 2.167992 0.000000 8 H 3.396739 2.500381 0.000000 9 H 3.819708 4.308587 2.517237 0.000000 10 H 3.259687 4.558793 3.884610 2.592889 0.000000 11 H 3.294889 4.923095 4.307681 2.480041 1.803717 12 H 2.145020 4.299256 4.924424 4.165538 2.911937 13 H 2.120187 3.904499 4.568112 4.225059 2.262742 14 H 1.102666 2.514853 4.310708 4.896397 4.218027 15 C 2.912910 3.614736 3.056803 2.456747 3.807322 16 C 2.138098 3.093627 3.592512 3.588316 4.199768 17 C 3.720702 4.934803 4.284663 2.776425 3.801471 18 H 3.601189 3.695693 2.598194 2.375168 4.334043 19 C 2.700461 4.298850 4.888392 4.309041 4.374767 20 H 2.297852 2.602920 3.667131 4.320218 4.953945 21 O 3.602745 5.232873 5.199393 3.916556 4.149556 22 O 4.806044 5.974745 4.926594 2.928813 4.141546 23 O 3.188710 4.914711 5.908927 5.433718 5.086568 11 12 13 14 15 11 H 0.000000 12 H 2.289087 0.000000 13 H 2.896884 1.805362 0.000000 14 H 4.160313 2.468426 2.600341 0.000000 15 C 2.831997 3.383713 4.240347 3.670376 0.000000 16 C 3.329288 2.837687 3.838735 2.547968 1.411564 17 C 2.256669 3.259687 4.467534 4.429106 1.486375 18 H 3.602692 4.394602 5.018175 4.395723 1.090113 19 C 3.135018 2.217138 3.784040 2.851428 2.328376 20 H 4.326986 3.553018 4.318458 2.398203 2.243039 21 O 2.504346 2.578996 4.194918 4.025638 2.357628 22 O 2.562240 4.132904 5.250160 5.579927 2.502116 23 O 3.940324 2.393773 4.025089 2.937397 3.538180 16 17 18 19 20 16 C 0.000000 17 C 2.328452 0.000000 18 H 2.238038 2.266111 0.000000 19 C 1.480749 2.282177 3.365129 0.000000 20 H 1.088621 3.368213 2.715961 2.266606 0.000000 21 O 2.355472 1.409771 3.366504 1.412661 3.369022 22 O 3.537535 1.220812 2.947908 3.410038 4.556515 23 O 2.499639 3.407757 4.558814 1.221075 2.957519 21 22 23 21 O 0.000000 22 O 2.235021 0.000000 23 O 2.233964 4.439017 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 -2.275817 0.505919 -0.636957 2 6 0 -2.154048 -0.882113 -0.578095 3 6 0 -1.167825 -1.428065 0.244449 4 6 0 -0.730863 -0.730665 1.486217 5 6 0 -0.869304 0.783190 1.427464 6 6 0 -1.431289 1.286307 0.146186 7 1 0 -2.924025 0.971191 -1.394147 8 1 0 -2.709266 -1.517482 -1.283282 9 1 0 -0.911022 -2.497650 0.180300 10 1 0 -1.353909 -1.126871 2.336197 11 1 0 0.336773 -1.006108 1.719427 12 1 0 0.131875 1.271398 1.614997 13 1 0 -1.549200 1.126037 2.257016 14 1 0 -1.356912 2.374453 -0.015925 15 6 0 0.242914 -0.746289 -1.099064 16 6 0 0.144768 0.660701 -1.156167 17 6 0 1.425621 -1.063088 -0.256356 18 1 0 -0.167815 -1.453780 -1.819551 19 6 0 1.229166 1.209971 -0.310589 20 1 0 -0.386239 1.252188 -1.899988 21 8 0 1.983541 0.140392 0.220946 22 8 0 1.987894 -2.090648 0.087666 23 8 0 1.579790 2.329183 0.029191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155774 0.9580880 0.7207761 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 431.9917907949 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= 12.906440 Diff= 0.857D+01 RMSDP= 0.188D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= -0.094798 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.983255 Diff=-0.888D+00 RMSDP= 0.239D-02. It= 4 PL= 0.362D-02 DiagD=F ESCF= -1.119120 Diff=-0.136D+00 RMSDP= 0.319D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.081384 Diff= 0.377D-01 RMSDP= 0.149D-03. It= 6 PL= 0.676D-03 DiagD=F ESCF= -1.081870 Diff=-0.486D-03 RMSDP= 0.174D-03. It= 7 PL= 0.828D-04 DiagD=F ESCF= -1.082278 Diff=-0.407D-03 RMSDP= 0.398D-04. It= 8 PL= 0.720D-04 DiagD=F ESCF= -1.082131 Diff= 0.147D-03 RMSDP= 0.300D-04. 3-point extrapolation. It= 9 PL= 0.500D-04 DiagD=F ESCF= -1.082145 Diff=-0.142D-04 RMSDP= 0.637D-04. It= 10 PL= 0.175D-03 DiagD=F ESCF= -1.082155 Diff=-0.103D-04 RMSDP= 0.363D-04. It= 11 PL= 0.553D-04 DiagD=F ESCF= -1.082136 Diff= 0.194D-04 RMSDP= 0.276D-04. It= 12 PL= 0.436D-04 DiagD=F ESCF= -1.082148 Diff=-0.120D-04 RMSDP= 0.855D-04. It= 13 PL= 0.923D-05 DiagD=F ESCF= -1.082214 Diff=-0.660D-04 RMSDP= 0.114D-05. It= 14 PL= 0.608D-05 DiagD=F ESCF= -1.082165 Diff= 0.494D-04 RMSDP= 0.750D-06. It= 15 PL= 0.439D-05 DiagD=F ESCF= -1.082165 Diff=-0.970D-08 RMSDP= 0.906D-06. It= 16 PL= 0.160D-05 DiagD=F ESCF= -1.082165 Diff=-0.102D-07 RMSDP= 0.221D-06. It= 17 PL= 0.101D-05 DiagD=F ESCF= -1.082165 Diff= 0.336D-08 RMSDP= 0.166D-06. It= 18 PL= 0.674D-06 DiagD=F ESCF= -1.082165 Diff=-0.491D-09 RMSDP= 0.390D-06. It= 19 PL= 0.949D-07 DiagD=F ESCF= -1.082165 Diff=-0.151D-08 RMSDP= 0.346D-07. Energy= -0.039769597797 NIter= 20. Dipole moment= -2.066119 -0.166520 -0.569812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010542792 0.014544393 0.003545687 2 6 -0.010177031 0.013971647 -0.003445588 3 6 0.003360201 -0.002560651 -0.001652339 4 6 -0.000531886 0.005305103 0.000867745 5 6 -0.000641109 0.005502097 -0.000877357 6 6 0.003969053 -0.003645013 0.001738571 7 1 -0.000105116 0.000692529 -0.000216188 8 1 -0.000074557 0.000741621 0.000222144 9 1 -0.000872257 0.003810788 0.002348821 10 1 0.000003518 0.000003642 -0.000152997 11 1 0.000170055 0.004187007 -0.000184789 12 1 -0.000404847 0.006328179 0.001025763 13 1 0.000143566 0.000001177 0.000166514 14 1 -0.000728710 0.002338687 -0.000823525 15 6 0.005017247 -0.002290651 0.003477645 16 6 0.004744884 -0.000236533 -0.005643607 17 6 0.002086063 -0.010095260 -0.000103039 18 1 0.000653668 -0.012129852 0.000988994 19 6 0.001824258 -0.010504633 0.000703136 20 1 0.000903824 -0.012829232 -0.000727151 21 8 0.000104728 -0.001076264 -0.000092271 22 8 0.000205797 0.000139868 0.000488722 23 8 0.000891443 -0.002198648 -0.001654889 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544393 RMS 0.004644515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011148268 RMS 0.002286964 Search for a saddle point. Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03658 0.00656 0.01066 0.01209 0.01567 Eigenvalues --- 0.01828 0.01889 0.02083 0.02411 0.02657 Eigenvalues --- 0.02911 0.03093 0.03351 0.03666 0.04091 Eigenvalues --- 0.04521 0.04860 0.05146 0.05909 0.08027 Eigenvalues --- 0.08179 0.08371 0.08705 0.09021 0.10021 Eigenvalues --- 0.10798 0.11326 0.11522 0.11783 0.12982 Eigenvalues --- 0.13370 0.15247 0.17397 0.17577 0.18467 Eigenvalues --- 0.21525 0.22343 0.25378 0.29393 0.29664 Eigenvalues --- 0.31027 0.31894 0.32475 0.32736 0.33082 Eigenvalues --- 0.35710 0.35861 0.36148 0.36845 0.38233 Eigenvalues --- 0.40554 0.41737 0.42992 0.46015 0.47078 Eigenvalues --- 0.49562 0.53117 0.55533 0.68984 0.69627 Eigenvalues --- 0.78023 1.14575 1.187601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06697 -0.07099 0.00349 0.14088 -0.06490 R6 R7 R8 R9 R10 1 -0.06838 0.00284 0.11920 -0.04329 -0.02009 R11 R12 R13 R14 R15 1 -0.01781 0.39568 0.15530 0.00578 0.00199 R16 R17 R18 R19 R20 1 0.00016 -0.02132 -0.00030 0.00262 -0.00758 R21 R22 R23 R24 R25 1 0.46990 0.17438 0.20214 0.07549 0.08071 R26 R27 R28 R29 R30 1 -0.04240 -0.07865 -0.00362 -0.02070 -0.00916 R31 R32 R33 R34 R35 1 -0.02469 -0.00109 0.00163 0.00593 0.00274 A1 A2 A3 A4 A5 1 0.02725 -0.03290 0.00747 0.01988 -0.03038 A6 A7 A8 A9 A10 1 0.01130 0.01777 0.01717 0.02286 0.02302 A11 A12 A13 A14 A15 1 -0.01003 -0.01332 -0.00914 -0.00087 0.00942 A16 A17 A18 A19 A20 1 0.02376 0.00175 -0.01303 -0.01224 -0.01142 A21 A22 A23 A24 A25 1 0.01011 0.01493 0.01520 0.01491 0.01443 A26 A27 A28 A29 A30 1 0.04664 0.00934 0.01292 0.03919 0.01131 A31 A32 A33 A34 A35 1 -0.01007 0.00560 0.00446 -0.00912 0.01671 A36 A37 D1 D2 D3 1 -0.00736 -0.00780 -0.00574 -0.01222 0.00845 D4 D5 D6 D7 D8 1 0.00197 0.15320 -0.04549 0.14259 -0.05611 D9 D10 D11 D12 D13 1 -0.14158 0.07097 -0.13929 0.07326 0.13617 D14 D15 D16 D17 D18 1 0.13218 0.13095 -0.06550 -0.06949 -0.07072 D19 D20 D21 D22 D23 1 0.00286 0.00033 -0.00531 0.00699 0.00446 D24 D25 D26 D27 D28 1 -0.00118 0.00136 -0.00116 -0.00681 -0.14614 D29 D30 D31 D32 D33 1 0.04328 -0.13620 0.05322 -0.13675 0.05267 D34 D35 D36 D37 D38 1 -0.01223 0.20103 -0.19392 0.01934 -0.01936 D39 D40 D41 D42 D43 1 -0.01783 0.16380 0.16533 0.03956 0.02807 D44 D45 D46 D47 D48 1 -0.16935 -0.18084 0.04458 0.04339 -0.05141 D49 1 -0.04198 RFO step: Lambda0=2.569289761D-05 Lambda=-1.11846512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.02385329 RMS(Int)= 0.00016156 Iteration 2 RMS(Cart)= 0.00019162 RMS(Int)= 0.00007386 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63542 -0.00171 0.00000 0.00235 0.00236 2.63779 R2 2.62906 0.00173 0.00000 -0.00104 -0.00105 2.62801 R3 2.07869 0.00008 0.00000 -0.00031 -0.00031 2.07838 R4 4.68742 0.01115 0.00000 0.08583 0.08588 4.77330 R5 4.52062 0.00712 0.00000 0.12663 0.12663 4.64725 R6 2.63702 0.00117 0.00000 -0.00229 -0.00231 2.63471 R7 2.07805 0.00006 0.00000 -0.00006 -0.00006 2.07799 R8 4.64246 0.01055 0.00000 0.08652 0.08655 4.72901 R9 4.55621 0.00619 0.00000 0.10710 0.10713 4.66334 R10 2.81518 0.00016 0.00000 0.00055 0.00053 2.81571 R11 2.08220 0.00076 0.00000 0.00025 0.00022 2.08242 R12 3.90037 0.00236 0.00000 0.05498 0.05485 3.95521 R13 4.33435 0.00138 0.00000 0.06921 0.06922 4.40357 R14 2.87485 0.00015 0.00000 0.00049 0.00050 2.87535 R15 2.12763 -0.00005 0.00000 -0.00047 -0.00047 2.12716 R16 2.12970 0.00023 0.00000 -0.00139 -0.00139 2.12831 R17 2.80968 -0.00100 0.00000 0.00154 0.00153 2.81121 R18 2.13453 0.00100 0.00000 -0.00210 -0.00210 2.13243 R19 2.12790 -0.00005 0.00000 -0.00062 -0.00062 2.12728 R20 2.08374 0.00035 0.00000 0.00007 0.00007 2.08380 R21 4.04042 0.00274 0.00000 0.02755 0.02746 4.06788 R22 4.34231 -0.00115 0.00000 0.05670 0.05672 4.39903 R23 4.64258 0.00155 0.00000 0.05563 0.05568 4.69826 R24 4.26449 0.00703 0.00000 0.08176 0.08177 4.34626 R25 4.18978 0.00404 0.00000 0.07228 0.07234 4.26213 R26 4.52357 0.00548 0.00000 0.09232 0.09229 4.61586 R27 2.66747 0.00452 0.00000 -0.00197 -0.00192 2.66555 R28 2.80884 0.00344 0.00000 0.00176 0.00176 2.81060 R29 2.06001 0.00140 0.00000 0.00107 0.00106 2.06108 R30 2.79821 0.00318 0.00000 0.00436 0.00442 2.80263 R31 2.05720 0.00208 0.00000 0.00188 0.00187 2.05907 R32 2.66408 -0.00028 0.00000 -0.00047 -0.00053 2.66355 R33 2.30700 0.00052 0.00000 -0.00034 -0.00034 2.30666 R34 2.66954 0.00012 0.00000 -0.00172 -0.00176 2.66778 R35 2.30750 -0.00030 0.00000 -0.00057 -0.00056 2.30694 A1 2.07319 -0.00012 0.00000 -0.00293 -0.00296 2.07023 A2 2.09611 0.00024 0.00000 0.00126 0.00127 2.09739 A3 2.10359 -0.00001 0.00000 0.00128 0.00129 2.10488 A4 2.06688 -0.00084 0.00000 -0.00092 -0.00095 2.06593 A5 2.09892 0.00064 0.00000 0.00051 0.00053 2.09945 A6 2.10457 0.00027 0.00000 0.00066 0.00067 2.10524 A7 2.11237 0.00051 0.00000 -0.00456 -0.00467 2.10770 A8 2.10619 -0.00030 0.00000 -0.00128 -0.00134 2.10485 A9 2.02039 -0.00064 0.00000 -0.00045 -0.00051 2.01987 A10 1.98992 0.00012 0.00000 -0.00184 -0.00188 1.98804 A11 1.87782 0.00064 0.00000 0.00006 0.00007 1.87790 A12 1.91340 -0.00177 0.00000 0.00003 0.00004 1.91344 A13 1.90602 -0.00029 0.00000 0.00133 0.00134 1.90736 A14 1.91496 0.00057 0.00000 -0.00092 -0.00091 1.91405 A15 1.85668 0.00078 0.00000 0.00161 0.00161 1.85829 A16 1.98712 -0.00104 0.00000 -0.00188 -0.00189 1.98524 A17 1.92093 0.00150 0.00000 -0.00081 -0.00081 1.92012 A18 1.90654 -0.00006 0.00000 0.00115 0.00114 1.90769 A19 1.90905 -0.00182 0.00000 -0.00048 -0.00049 1.90856 A20 1.87927 0.00114 0.00000 0.00106 0.00107 1.88034 A21 1.85591 0.00036 0.00000 0.00123 0.00125 1.85716 A22 2.12319 0.00102 0.00000 -0.00548 -0.00568 2.11752 A23 2.10800 -0.00062 0.00000 -0.00153 -0.00170 2.10630 A24 2.02098 -0.00073 0.00000 -0.00105 -0.00122 2.01975 A25 1.86576 -0.00041 0.00000 0.00051 0.00055 1.86631 A26 2.20678 -0.00120 0.00000 -0.00159 -0.00180 2.20499 A27 2.13672 0.00020 0.00000 -0.00878 -0.00892 2.12779 A28 1.87100 -0.00161 0.00000 -0.00108 -0.00119 1.86981 A29 2.21822 -0.00114 0.00000 -0.00360 -0.00404 2.21418 A30 2.14820 0.00159 0.00000 -0.00843 -0.00882 2.13938 A31 1.90171 0.00024 0.00000 0.00034 0.00036 1.90207 A32 2.35412 -0.00017 0.00000 -0.00037 -0.00038 2.35374 A33 2.02735 -0.00007 0.00000 0.00003 0.00003 2.02737 A34 1.90190 0.00100 0.00000 0.00053 0.00060 1.90250 A35 2.35913 0.00010 0.00000 -0.00173 -0.00177 2.35736 A36 2.02188 -0.00110 0.00000 0.00115 0.00111 2.02299 A37 1.88349 0.00076 0.00000 -0.00014 -0.00017 1.88332 D1 -0.02399 -0.00034 0.00000 0.00482 0.00484 -0.01915 D2 -2.99520 -0.00081 0.00000 0.00309 0.00310 -2.99210 D3 2.96475 0.00040 0.00000 0.00205 0.00207 2.96682 D4 -0.00646 -0.00006 0.00000 0.00033 0.00034 -0.00612 D5 -0.48845 -0.00047 0.00000 -0.02439 -0.02435 -0.51280 D6 2.92933 0.00110 0.00000 0.01092 0.01091 2.94024 D7 2.80667 -0.00125 0.00000 -0.02161 -0.02157 2.78510 D8 -0.05873 0.00033 0.00000 0.01370 0.01369 -0.04505 D9 0.52926 0.00054 0.00000 0.01602 0.01600 0.54525 D10 -2.94082 -0.00111 0.00000 -0.00675 -0.00673 -2.94755 D11 -2.78329 0.00105 0.00000 0.01774 0.01772 -2.76557 D12 0.02982 -0.00061 0.00000 -0.00504 -0.00501 0.02481 D13 -0.50194 -0.00052 0.00000 -0.01661 -0.01659 -0.51853 D14 1.61462 -0.00036 0.00000 -0.01606 -0.01604 1.59858 D15 -2.65639 0.00000 0.00000 -0.01410 -0.01408 -2.67047 D16 2.95283 0.00101 0.00000 0.00520 0.00519 2.95801 D17 -1.21379 0.00118 0.00000 0.00575 0.00573 -1.20806 D18 0.79838 0.00153 0.00000 0.00771 0.00770 0.80607 D19 0.01230 -0.00011 0.00000 -0.00170 -0.00170 0.01060 D20 -2.13816 0.00187 0.00000 0.00092 0.00093 -2.13723 D21 2.11352 0.00061 0.00000 -0.00077 -0.00078 2.11275 D22 -2.08854 -0.00081 0.00000 -0.00151 -0.00151 -2.09005 D23 2.04418 0.00118 0.00000 0.00110 0.00112 2.04530 D24 0.01268 -0.00008 0.00000 -0.00059 -0.00059 0.01209 D25 2.16591 -0.00191 0.00000 -0.00369 -0.00371 2.16221 D26 0.01545 0.00008 0.00000 -0.00108 -0.00107 0.01437 D27 -2.01606 -0.00118 0.00000 -0.00277 -0.00278 -2.01883 D28 0.47207 0.00052 0.00000 0.02196 0.02192 0.49399 D29 -2.93277 -0.00098 0.00000 -0.01172 -0.01172 -2.94448 D30 2.62899 0.00035 0.00000 0.01918 0.01914 2.64813 D31 -0.77584 -0.00115 0.00000 -0.01450 -0.01450 -0.79034 D32 -1.64440 0.00045 0.00000 0.02096 0.02093 -1.62348 D33 1.23395 -0.00105 0.00000 -0.01272 -0.01271 1.22124 D34 -0.03745 -0.00028 0.00000 0.00500 0.00499 -0.03247 D35 2.78800 -0.00387 0.00000 -0.04034 -0.04035 2.74765 D36 -2.77865 0.00326 0.00000 0.03235 0.03235 -2.74630 D37 0.04680 -0.00033 0.00000 -0.01300 -0.01299 0.03381 D38 0.04101 0.00068 0.00000 -0.00256 -0.00257 0.03844 D39 -3.09600 0.00125 0.00000 -0.00357 -0.00360 -3.09960 D40 2.80199 -0.00307 0.00000 -0.02666 -0.02658 2.77541 D41 -0.33503 -0.00250 0.00000 -0.02766 -0.02760 -0.36263 D42 0.02211 -0.00015 0.00000 -0.00579 -0.00577 0.01635 D43 -3.09212 0.00035 0.00000 -0.00283 -0.00280 -3.09492 D44 -2.81901 0.00385 0.00000 0.03630 0.03620 -2.78281 D45 0.34994 0.00434 0.00000 0.03927 0.03916 0.38911 D46 -0.02714 -0.00078 0.00000 -0.00102 -0.00100 -0.02814 D47 3.11084 -0.00123 0.00000 -0.00023 -0.00019 3.11064 D48 0.00373 0.00057 0.00000 0.00416 0.00412 0.00785 D49 3.12389 0.00019 0.00000 0.00178 0.00175 3.12563 Item Value Threshold Converged? Maximum Force 0.011148 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.071783 0.001800 NO RMS Displacement 0.023940 0.001200 NO Predicted change in Energy=-4.916411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092938 0.142703 0.005966 2 6 0 -0.082505 0.144993 1.401781 3 6 0 1.149200 0.148064 2.055050 4 6 0 2.334316 0.813044 1.443954 5 6 0 2.323110 0.816405 -0.077570 6 6 0 1.122602 0.166963 -0.669215 7 1 0 -1.033118 -0.025049 -0.539512 8 1 0 -1.014115 -0.014986 1.963640 9 1 0 1.208951 -0.032971 3.140402 10 1 0 2.359362 1.874476 1.817862 11 1 0 3.277232 0.321423 1.814982 12 1 0 3.253001 0.313138 -0.471765 13 1 0 2.355519 1.879073 -0.447581 14 1 0 1.167360 -0.023422 -1.754434 15 6 0 1.455949 -1.828388 1.438426 16 6 0 1.472793 -1.839285 0.028021 17 6 0 2.868788 -1.940739 1.889360 18 1 0 0.621841 -2.121640 2.077048 19 6 0 2.893484 -1.911993 -0.391380 20 1 0 0.651098 -2.112374 -0.633413 21 8 0 3.710217 -1.965702 0.758856 22 8 0 3.422937 -2.015117 2.974410 23 8 0 3.479763 -1.908131 -1.462157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395856 0.000000 3 C 2.396180 1.394227 0.000000 4 C 2.899781 2.507807 1.490012 0.000000 5 C 2.509609 2.902802 2.524442 1.521569 0.000000 6 C 1.390681 2.396204 2.724461 2.520151 1.487629 7 H 1.099830 2.168225 3.394736 3.997018 3.490803 8 H 2.169313 1.099625 2.171376 3.488223 3.999352 9 H 3.398598 2.173093 1.101968 2.204569 3.509720 10 H 3.506534 3.021084 2.121614 1.125643 2.171057 11 H 3.829168 3.389645 2.148535 1.126252 2.176490 12 H 3.384166 3.829366 3.292114 2.182628 1.128434 13 H 3.035725 3.517262 3.273340 2.171352 1.125710 14 H 2.171394 3.398856 3.813385 3.505874 2.202939 15 C 2.887246 2.502482 2.093008 2.783653 3.169407 16 C 2.525920 2.871155 2.857117 3.127609 2.790497 17 C 4.081632 3.646662 2.710633 2.840311 3.430513 18 H 3.150800 2.467735 2.330268 3.456262 4.021045 19 C 3.646693 4.037713 3.642991 3.332709 2.804988 20 H 2.459220 3.126642 3.547607 3.963174 3.417942 21 O 4.413185 4.387838 3.564678 3.175515 3.219284 22 O 5.082246 4.407648 3.270238 3.394980 4.306010 23 O 4.373271 5.010710 4.693635 4.142744 3.267724 6 7 8 9 10 6 C 0.000000 7 H 2.168137 0.000000 8 H 3.395672 2.503245 0.000000 9 H 3.815838 4.309142 2.515376 0.000000 10 H 3.260480 4.546903 3.869323 2.590543 0.000000 11 H 3.292040 4.923699 4.307079 2.481959 1.804014 12 H 2.144517 4.299974 4.924138 4.164814 2.911830 13 H 2.121444 3.888058 4.555862 4.224234 2.265450 14 H 1.102701 2.513591 4.310797 4.895022 4.217130 15 C 2.921421 3.655097 3.108938 2.486212 3.830317 16 C 2.152627 3.145336 3.641346 3.608227 4.216818 17 C 3.746716 4.979374 4.334856 2.821302 3.849739 18 H 3.609769 3.739114 2.669683 2.416187 4.365215 19 C 2.745045 4.358980 4.941061 4.340721 4.416264 20 H 2.327869 2.683715 3.730503 4.344743 4.982156 21 O 3.644640 5.286882 5.251296 3.957719 4.206337 22 O 4.830013 6.013689 4.970877 2.976272 4.194965 23 O 3.238979 4.976281 5.959448 5.464098 5.130491 11 12 13 14 15 11 H 0.000000 12 H 2.286890 0.000000 13 H 2.897416 1.805051 0.000000 14 H 4.160674 2.471520 2.595973 0.000000 15 C 2.842631 3.385906 4.255762 3.679068 0.000000 16 C 3.334350 2.837579 3.851180 2.562771 1.410548 17 C 2.299942 3.286714 4.507294 4.455132 1.487306 18 H 3.617781 4.398590 5.038362 4.402314 1.090674 19 C 3.162822 2.255421 3.829457 2.898986 2.328452 20 H 4.337578 3.560777 4.344103 2.426300 2.240748 21 O 2.556134 2.629941 4.251234 4.068809 2.358473 22 O 2.612455 4.162424 5.292837 5.605038 2.502630 23 O 3.968825 2.442609 4.078750 2.997460 3.537735 16 17 18 19 20 16 C 0.000000 17 C 2.328879 0.000000 18 H 2.236595 2.262017 0.000000 19 C 1.483086 2.281055 3.361168 0.000000 20 H 1.089612 3.363330 2.710635 2.264293 0.000000 21 O 2.357152 1.409491 3.361549 1.411730 3.364243 22 O 3.537681 1.220634 2.943254 3.408739 4.550707 23 O 2.500660 3.406908 4.554040 1.220779 2.954637 21 22 23 21 O 0.000000 22 O 2.234648 0.000000 23 O 2.233679 4.438221 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 -2.292159 0.530005 -0.654846 2 6 0 -2.186555 -0.860476 -0.592998 3 6 0 -1.209289 -1.414548 0.232727 4 6 0 -0.786818 -0.723385 1.483305 5 6 0 -0.905608 0.792237 1.420449 6 6 0 -1.435293 1.298414 0.125745 7 1 0 -2.934080 1.002445 -1.412715 8 1 0 -2.748341 -1.491220 -1.297082 9 1 0 -0.969395 -2.488551 0.175262 10 1 0 -1.430282 -1.112271 2.321036 11 1 0 0.272794 -1.010438 1.734835 12 1 0 0.097319 1.267084 1.625436 13 1 0 -1.597162 1.145403 2.235464 14 1 0 -1.354929 2.386883 -0.031500 15 6 0 0.262177 -0.741910 -1.095064 16 6 0 0.181781 0.665411 -1.146334 17 6 0 1.437170 -1.078049 -0.247433 18 1 0 -0.133799 -1.439198 -1.834364 19 6 0 1.275141 1.196710 -0.296727 20 1 0 -0.310267 1.264574 -1.911936 21 8 0 2.010299 0.115542 0.235814 22 8 0 1.982244 -2.114594 0.096683 23 8 0 1.640564 2.310157 0.045331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166199 0.9357845 0.7079334 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.9366970559 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= 12.747805 Diff= 0.841D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= -0.232834 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.121490 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.257180 Diff=-0.136D+00 RMSDP= 0.309D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -1.219293 Diff= 0.379D-01 RMSDP= 0.137D-03. It= 6 PL= 0.696D-03 DiagD=F ESCF= -1.219724 Diff=-0.430D-03 RMSDP= 0.151D-03. It= 7 PL= 0.807D-04 DiagD=F ESCF= -1.220043 Diff=-0.319D-03 RMSDP= 0.311D-04. It= 8 PL= 0.653D-04 DiagD=F ESCF= -1.219920 Diff= 0.122D-03 RMSDP= 0.233D-04. It= 9 PL= 0.457D-04 DiagD=F ESCF= -1.219929 Diff=-0.862D-05 RMSDP= 0.475D-04. It= 10 PL= 0.142D-04 DiagD=F ESCF= -1.219952 Diff=-0.229D-04 RMSDP= 0.633D-05. 4-point extrapolation. It= 11 PL= 0.127D-04 DiagD=F ESCF= -1.219940 Diff= 0.121D-04 RMSDP= 0.479D-05. It= 12 PL= 0.119D-04 DiagD=F ESCF= -1.219939 Diff= 0.702D-06 RMSDP= 0.529D-04. It= 13 PL= 0.287D-04 DiagD=F ESCF= -1.219962 Diff=-0.226D-04 RMSDP= 0.948D-05. It= 14 PL= 0.141D-04 DiagD=F ESCF= -1.219939 Diff= 0.230D-04 RMSDP= 0.721D-05. 3-point extrapolation. It= 15 PL= 0.120D-04 DiagD=F ESCF= -1.219940 Diff=-0.819D-06 RMSDP= 0.227D-04. It= 16 PL= 0.542D-04 DiagD=F ESCF= -1.219940 Diff=-0.241D-06 RMSDP= 0.801D-05. It= 17 PL= 0.125D-04 DiagD=F ESCF= -1.219939 Diff= 0.506D-06 RMSDP= 0.610D-05. It= 18 PL= 0.101D-04 DiagD=F ESCF= -1.219940 Diff=-0.585D-06 RMSDP= 0.208D-04. It= 19 PL= 0.190D-05 DiagD=F ESCF= -1.219944 Diff=-0.379D-05 RMSDP= 0.339D-06. It= 20 PL= 0.995D-06 DiagD=F ESCF= -1.219941 Diff= 0.299D-05 RMSDP= 0.282D-06. It= 21 PL= 0.388D-06 DiagD=F ESCF= -1.219941 Diff=-0.122D-08 RMSDP= 0.272D-06. It= 22 PL= 0.306D-06 DiagD=F ESCF= -1.219941 Diff=-0.102D-08 RMSDP= 0.128D-06. It= 23 PL= 0.259D-06 DiagD=F ESCF= -1.219941 Diff=-0.145D-10 RMSDP= 0.964D-07. Energy= -0.044832871759 NIter= 24. Dipole moment= -2.061690 -0.138442 -0.613280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007017029 0.009870720 0.002457979 2 6 -0.006754208 0.009356818 -0.002172578 3 6 0.002245562 -0.000827159 -0.000806428 4 6 -0.000360843 0.003012331 0.000499650 5 6 -0.000541393 0.003212019 -0.000540489 6 6 0.002939372 -0.001882813 0.000869408 7 1 -0.000093494 0.000439660 -0.000117246 8 1 -0.000060240 0.000441796 0.000113299 9 1 -0.000572311 0.002535397 0.001618844 10 1 -0.000038311 0.000016913 -0.000117084 11 1 0.000197544 0.003057295 -0.000017001 12 1 -0.000222181 0.004987246 0.000796463 13 1 0.000009430 0.000020447 0.000117624 14 1 -0.000463556 0.001362152 -0.000401385 15 6 0.003497858 -0.002192045 0.001665795 16 6 0.003065309 -0.000338407 -0.003609558 17 6 0.001039291 -0.006552580 -0.000037119 18 1 0.000550527 -0.008298286 0.000669035 19 6 0.000666575 -0.006503516 0.000528302 20 1 0.000942899 -0.008972165 -0.000407151 21 8 0.000067901 -0.000971433 -0.000071978 22 8 0.000141215 0.000190725 0.000360831 23 8 0.000760081 -0.001965114 -0.001399212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870720 RMS 0.003105344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006983021 RMS 0.001473074 Search for a saddle point. Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.03661 0.00666 0.01072 0.01200 0.01567 Eigenvalues --- 0.01760 0.01892 0.01986 0.02412 0.02649 Eigenvalues --- 0.02889 0.03017 0.03345 0.03645 0.04072 Eigenvalues --- 0.04518 0.04856 0.05147 0.05906 0.08021 Eigenvalues --- 0.08187 0.08379 0.08706 0.09019 0.10022 Eigenvalues --- 0.10803 0.11326 0.11525 0.11804 0.12968 Eigenvalues --- 0.13371 0.15245 0.17383 0.17575 0.18468 Eigenvalues --- 0.21508 0.22350 0.25301 0.29399 0.29658 Eigenvalues --- 0.31017 0.31890 0.32465 0.32734 0.33081 Eigenvalues --- 0.35705 0.35853 0.36136 0.36845 0.38239 Eigenvalues --- 0.40553 0.41737 0.42992 0.45972 0.46987 Eigenvalues --- 0.49522 0.53069 0.55476 0.68962 0.69595 Eigenvalues --- 0.77990 1.14581 1.187541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06651 -0.07078 0.00350 0.14307 -0.06369 R6 R7 R8 R9 R10 1 -0.06836 0.00283 0.12158 -0.04215 -0.01985 R11 R12 R13 R14 R15 1 -0.01805 0.39567 0.15658 0.00576 0.00198 R16 R17 R18 R19 R20 1 0.00016 -0.02126 -0.00018 0.00262 -0.00761 R21 R22 R23 R24 R25 1 0.47128 0.17532 0.20318 0.07675 0.08150 R26 R27 R28 R29 R30 1 -0.04031 -0.07879 -0.00368 -0.02080 -0.00964 R31 R32 R33 R34 R35 1 -0.02466 -0.00050 0.00164 0.00640 0.00266 A1 A2 A3 A4 A5 1 0.02776 -0.03311 0.00721 0.02025 -0.03058 A6 A7 A8 A9 A10 1 0.01110 0.01935 0.01835 0.02416 0.02336 A11 A12 A13 A14 A15 1 -0.01017 -0.01337 -0.00909 -0.00105 0.00942 A16 A17 A18 A19 A20 1 0.02405 0.00166 -0.01298 -0.01231 -0.01156 A21 A22 A23 A24 A25 1 0.01009 0.01708 0.01696 0.01688 0.01423 A26 A27 A28 A29 A30 1 0.04936 0.01121 0.01380 0.04342 0.01522 A31 A32 A33 A34 A35 1 -0.01032 0.00570 0.00461 -0.00974 0.01716 A36 A37 D1 D2 D3 1 -0.00715 -0.00740 -0.00581 -0.01209 0.00834 D4 D5 D6 D7 D8 1 0.00206 0.15239 -0.04549 0.14188 -0.05600 D9 D10 D11 D12 D13 1 -0.14066 0.07094 -0.13853 0.07307 0.13533 D14 D15 D16 D17 D18 1 0.13153 0.13016 -0.06541 -0.06920 -0.07057 D19 D20 D21 D22 D23 1 0.00290 0.00040 -0.00519 0.00691 0.00442 D24 D25 D26 D27 D28 1 -0.00117 0.00137 -0.00112 -0.00671 -0.14535 D29 D30 D31 D32 D33 1 0.04328 -0.13542 0.05320 -0.13614 0.05248 D34 D35 D36 D37 D38 1 -0.01233 0.19956 -0.19267 0.01921 -0.01926 D39 D40 D41 D42 D43 1 -0.01743 0.16270 0.16454 0.03969 0.02799 D44 D45 D46 D47 D48 1 -0.16823 -0.17993 0.04455 0.04311 -0.05154 D49 1 -0.04186 RFO step: Lambda0=1.976056029D-06 Lambda=-6.71401154D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02340839 RMS(Int)= 0.00017009 Iteration 2 RMS(Cart)= 0.00018282 RMS(Int)= 0.00008328 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63779 -0.00109 0.00000 0.00142 0.00144 2.63923 R2 2.62801 0.00137 0.00000 0.00053 0.00051 2.62851 R3 2.07838 0.00007 0.00000 -0.00025 -0.00025 2.07813 R4 4.77330 0.00698 0.00000 0.07993 0.07996 4.85326 R5 4.64725 0.00499 0.00000 0.12645 0.12646 4.77371 R6 2.63471 0.00089 0.00000 -0.00117 -0.00119 2.63352 R7 2.07799 0.00004 0.00000 -0.00004 -0.00004 2.07795 R8 4.72901 0.00673 0.00000 0.08236 0.08239 4.81140 R9 4.66334 0.00427 0.00000 0.10331 0.10334 4.76668 R10 2.81571 0.00008 0.00000 0.00028 0.00026 2.81597 R11 2.08242 0.00037 0.00000 0.00032 0.00030 2.08272 R12 3.95521 0.00180 0.00000 0.05100 0.05089 4.00610 R13 4.40357 0.00121 0.00000 0.06553 0.06553 4.46910 R14 2.87535 0.00013 0.00000 0.00035 0.00036 2.87571 R15 2.12716 -0.00002 0.00000 -0.00011 -0.00011 2.12705 R16 2.12831 0.00017 0.00000 -0.00152 -0.00151 2.12679 R17 2.81121 -0.00068 0.00000 0.00129 0.00128 2.81249 R18 2.13243 0.00067 0.00000 -0.00250 -0.00250 2.12993 R19 2.12728 -0.00002 0.00000 -0.00020 -0.00020 2.12708 R20 2.08380 0.00014 0.00000 -0.00006 -0.00006 2.08374 R21 4.06788 0.00168 0.00000 0.01818 0.01807 4.08595 R22 4.39903 -0.00017 0.00000 0.05453 0.05456 4.45359 R23 4.69826 0.00142 0.00000 0.05256 0.05259 4.75085 R24 4.34626 0.00463 0.00000 0.08164 0.08166 4.42792 R25 4.26213 0.00285 0.00000 0.07691 0.07698 4.33911 R26 4.61586 0.00403 0.00000 0.10565 0.10561 4.72147 R27 2.66555 0.00271 0.00000 -0.00113 -0.00108 2.66447 R28 2.81060 0.00191 0.00000 0.00122 0.00121 2.81181 R29 2.06108 0.00086 0.00000 0.00117 0.00117 2.06224 R30 2.80263 0.00167 0.00000 0.00403 0.00409 2.80672 R31 2.05907 0.00106 0.00000 0.00184 0.00182 2.06089 R32 2.66355 -0.00011 0.00000 -0.00033 -0.00040 2.66315 R33 2.30666 0.00037 0.00000 -0.00022 -0.00022 2.30644 R34 2.66778 0.00014 0.00000 -0.00148 -0.00152 2.66627 R35 2.30694 -0.00001 0.00000 -0.00041 -0.00040 2.30654 A1 2.07023 -0.00005 0.00000 -0.00277 -0.00282 2.06741 A2 2.09739 0.00009 0.00000 0.00109 0.00112 2.09850 A3 2.10488 0.00001 0.00000 0.00118 0.00119 2.10607 A4 2.06593 -0.00054 0.00000 -0.00096 -0.00099 2.06493 A5 2.09945 0.00036 0.00000 0.00039 0.00041 2.09986 A6 2.10524 0.00021 0.00000 0.00074 0.00077 2.10600 A7 2.10770 0.00026 0.00000 -0.00522 -0.00533 2.10237 A8 2.10485 -0.00021 0.00000 -0.00105 -0.00110 2.10375 A9 2.01987 -0.00034 0.00000 -0.00006 -0.00010 2.01977 A10 1.98804 0.00009 0.00000 -0.00172 -0.00177 1.98627 A11 1.87790 0.00032 0.00000 -0.00081 -0.00079 1.87711 A12 1.91344 -0.00101 0.00000 0.00156 0.00156 1.91500 A13 1.90736 -0.00015 0.00000 0.00043 0.00043 1.90779 A14 1.91405 0.00034 0.00000 0.00005 0.00007 1.91413 A15 1.85829 0.00043 0.00000 0.00063 0.00063 1.85892 A16 1.98524 -0.00058 0.00000 -0.00161 -0.00163 1.98361 A17 1.92012 0.00088 0.00000 -0.00046 -0.00044 1.91968 A18 1.90769 -0.00002 0.00000 0.00031 0.00030 1.90799 A19 1.90856 -0.00105 0.00000 0.00178 0.00177 1.91032 A20 1.88034 0.00062 0.00000 -0.00036 -0.00034 1.88000 A21 1.85716 0.00020 0.00000 0.00047 0.00048 1.85764 A22 2.11752 0.00050 0.00000 -0.00701 -0.00722 2.11030 A23 2.10630 -0.00038 0.00000 -0.00186 -0.00202 2.10428 A24 2.01975 -0.00037 0.00000 -0.00029 -0.00047 2.01928 A25 1.86631 -0.00022 0.00000 0.00072 0.00077 1.86708 A26 2.20499 -0.00072 0.00000 -0.00189 -0.00210 2.20288 A27 2.12779 0.00000 0.00000 -0.00923 -0.00939 2.11840 A28 1.86981 -0.00091 0.00000 -0.00125 -0.00139 1.86842 A29 2.21418 -0.00070 0.00000 -0.00468 -0.00521 2.20897 A30 2.13938 0.00078 0.00000 -0.01037 -0.01082 2.12856 A31 1.90207 0.00009 0.00000 0.00021 0.00022 1.90229 A32 2.35374 -0.00010 0.00000 -0.00021 -0.00022 2.35352 A33 2.02737 0.00001 0.00000 0.00000 0.00000 2.02737 A34 1.90250 0.00056 0.00000 0.00047 0.00056 1.90305 A35 2.35736 0.00009 0.00000 -0.00120 -0.00125 2.35611 A36 2.02299 -0.00066 0.00000 0.00080 0.00076 2.02374 A37 1.88332 0.00046 0.00000 0.00007 0.00004 1.88335 D1 -0.01915 -0.00018 0.00000 0.00595 0.00597 -0.01318 D2 -2.99210 -0.00043 0.00000 0.00470 0.00470 -2.98739 D3 2.96682 0.00023 0.00000 0.00241 0.00243 2.96926 D4 -0.00612 -0.00003 0.00000 0.00116 0.00117 -0.00495 D5 -0.51280 -0.00041 0.00000 -0.02617 -0.02612 -0.53892 D6 2.94024 0.00062 0.00000 0.00896 0.00894 2.94918 D7 2.78510 -0.00082 0.00000 -0.02261 -0.02255 2.76254 D8 -0.04505 0.00021 0.00000 0.01252 0.01250 -0.03254 D9 0.54525 0.00040 0.00000 0.01585 0.01582 0.56108 D10 -2.94755 -0.00064 0.00000 -0.00533 -0.00532 -2.95287 D11 -2.76557 0.00067 0.00000 0.01707 0.01706 -2.74851 D12 0.02481 -0.00036 0.00000 -0.00411 -0.00408 0.02073 D13 -0.51853 -0.00042 0.00000 -0.01660 -0.01657 -0.53510 D14 1.59858 -0.00032 0.00000 -0.01774 -0.01772 1.58086 D15 -2.67047 -0.00016 0.00000 -0.01662 -0.01659 -2.68706 D16 2.95801 0.00056 0.00000 0.00373 0.00373 2.96174 D17 -1.20806 0.00065 0.00000 0.00259 0.00258 -1.20548 D18 0.80607 0.00081 0.00000 0.00371 0.00371 0.80978 D19 0.01060 -0.00009 0.00000 -0.00250 -0.00251 0.00809 D20 -2.13723 0.00104 0.00000 -0.00332 -0.00331 -2.14054 D21 2.11275 0.00031 0.00000 -0.00381 -0.00381 2.10893 D22 -2.09005 -0.00045 0.00000 -0.00062 -0.00063 -2.09068 D23 2.04530 0.00067 0.00000 -0.00144 -0.00143 2.04387 D24 0.01209 -0.00006 0.00000 -0.00193 -0.00193 0.01016 D25 2.16221 -0.00108 0.00000 -0.00166 -0.00168 2.16053 D26 0.01437 0.00005 0.00000 -0.00248 -0.00248 0.01190 D27 -2.01883 -0.00069 0.00000 -0.00297 -0.00298 -2.02181 D28 0.49399 0.00042 0.00000 0.02354 0.02349 0.51748 D29 -2.94448 -0.00058 0.00000 -0.01014 -0.01014 -2.95462 D30 2.64813 0.00035 0.00000 0.02315 0.02309 2.67122 D31 -0.79034 -0.00065 0.00000 -0.01053 -0.01053 -0.80087 D32 -1.62348 0.00038 0.00000 0.02443 0.02439 -1.59908 D33 1.22124 -0.00062 0.00000 -0.00924 -0.00923 1.21201 D34 -0.03247 -0.00022 0.00000 0.00622 0.00620 -0.02626 D35 2.74765 -0.00244 0.00000 -0.04313 -0.04313 2.70452 D36 -2.74630 0.00201 0.00000 0.03342 0.03341 -2.71289 D37 0.03381 -0.00021 0.00000 -0.01593 -0.01592 0.01789 D38 0.03844 0.00039 0.00000 -0.00489 -0.00489 0.03354 D39 -3.09960 0.00073 0.00000 -0.00521 -0.00524 -3.10484 D40 2.77541 -0.00194 0.00000 -0.02857 -0.02849 2.74692 D41 -0.36263 -0.00159 0.00000 -0.02889 -0.02883 -0.39146 D42 0.01635 0.00002 0.00000 -0.00556 -0.00553 0.01082 D43 -3.09492 0.00020 0.00000 -0.00839 -0.00835 -3.10327 D44 -2.78281 0.00247 0.00000 0.03986 0.03972 -2.74309 D45 0.38911 0.00266 0.00000 0.03703 0.03690 0.42601 D46 -0.02814 -0.00038 0.00000 0.00143 0.00145 -0.02669 D47 3.11064 -0.00065 0.00000 0.00168 0.00172 3.11237 D48 0.00785 0.00022 0.00000 0.00246 0.00243 0.01028 D49 3.12563 0.00009 0.00000 0.00464 0.00460 3.13024 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.074321 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy=-3.133366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103268 0.166523 0.009085 2 6 0 -0.090942 0.169668 1.405646 3 6 0 1.141668 0.158093 2.055761 4 6 0 2.324323 0.827625 1.444536 5 6 0 2.311675 0.827826 -0.077169 6 6 0 1.113755 0.168127 -0.664406 7 1 0 -1.045824 0.012326 -0.536031 8 1 0 -1.023636 0.022745 1.969225 9 1 0 1.200125 -0.018079 3.142145 10 1 0 2.343041 1.889735 1.816711 11 1 0 3.269453 0.342067 1.815484 12 1 0 3.244113 0.331459 -0.470300 13 1 0 2.334994 1.889763 -0.449630 14 1 0 1.153617 -0.015754 -1.750902 15 6 0 1.470464 -1.841260 1.432371 16 6 0 1.490830 -1.847058 0.022551 17 6 0 2.881370 -1.967596 1.887752 18 1 0 0.638709 -2.152727 2.066477 19 6 0 2.914024 -1.939504 -0.392105 20 1 0 0.676532 -2.147547 -0.637737 21 8 0 3.725927 -2.002274 0.760105 22 8 0 3.431292 -2.046214 2.974522 23 8 0 3.502606 -1.947460 -1.461357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396619 0.000000 3 C 2.395583 1.393596 0.000000 4 C 2.896683 2.503582 1.490149 0.000000 5 C 2.505336 2.899048 2.523262 1.521758 0.000000 6 C 1.390949 2.395081 2.720329 2.519534 1.488308 7 H 1.099700 2.169485 3.394665 3.993150 3.485454 8 H 2.170230 1.099602 2.171254 3.483096 3.995019 9 H 3.398378 2.171988 1.102127 2.204748 3.509285 10 H 3.495912 3.008634 2.121091 1.125585 2.171501 11 H 3.830031 3.389681 2.149197 1.125451 2.176106 12 H 3.385553 3.829875 3.291097 2.181466 1.127108 13 H 3.020778 3.505131 3.271039 2.171662 1.125603 14 H 2.170377 3.398103 3.810650 3.506090 2.203204 15 C 2.921227 2.546082 2.119938 2.802173 3.179680 16 C 2.568236 2.912411 2.876888 3.141764 2.799774 17 C 4.122125 3.692555 2.751971 2.884441 3.464080 18 H 3.187838 2.522421 2.364946 3.480029 4.034567 19 C 3.701399 4.087828 3.678752 3.373130 2.849584 20 H 2.526141 3.183381 3.575928 3.987822 3.441043 21 O 4.464353 4.438755 3.608921 3.231296 3.272706 22 O 5.116946 4.447205 3.308394 3.438777 4.338948 23 O 4.430965 5.061178 4.730487 4.187322 3.322124 6 7 8 9 10 6 C 0.000000 7 H 2.168994 0.000000 8 H 3.394936 2.505376 0.000000 9 H 3.812082 4.309778 2.514462 0.000000 10 H 3.260524 4.532600 3.852716 2.588974 0.000000 11 H 3.290462 4.925440 4.307692 2.484322 1.803751 12 H 2.145408 4.302293 4.925471 4.165312 2.910425 13 H 2.121693 3.868096 4.540595 4.222397 2.266355 14 H 1.102667 2.512815 4.310598 4.893269 4.215861 15 C 2.925979 3.693520 3.159630 2.514041 3.850900 16 C 2.162190 3.194360 3.688934 3.627884 4.231890 17 C 3.768194 5.021719 4.383739 2.863688 3.895362 18 H 3.615212 3.781290 2.739622 2.455397 4.394159 19 C 2.785180 4.417098 4.993142 4.372671 4.457350 20 H 2.356740 2.764400 3.794336 4.369931 5.010111 21 O 3.682841 5.339306 5.302926 3.998853 4.263394 22 O 4.849338 6.050300 5.013741 3.019857 4.244586 23 O 3.288989 5.038373 6.011444 5.496923 5.178261 11 12 13 14 15 11 H 0.000000 12 H 2.285949 0.000000 13 H 2.898158 1.804228 0.000000 14 H 4.162200 2.476020 2.592288 0.000000 15 C 2.854829 3.389202 4.267303 3.683217 0.000000 16 C 3.342211 2.839514 3.859974 2.571482 1.409979 17 C 2.343154 3.313253 4.543248 4.476005 1.487948 18 H 3.634255 4.403924 5.054691 4.405016 1.091292 19 C 3.194581 2.296159 3.873226 2.940438 2.328568 20 H 4.351977 3.572951 4.368725 2.451792 2.238188 21 O 2.611154 2.681856 4.306520 4.107091 2.359021 22 O 2.659595 4.189888 5.330910 5.624962 2.503015 23 O 4.004245 2.498496 4.136568 3.055008 3.537589 16 17 18 19 20 16 C 0.000000 17 C 2.329615 0.000000 18 H 2.235436 2.257376 0.000000 19 C 1.485250 2.280264 3.356657 0.000000 20 H 1.090575 3.357348 2.704483 2.260528 0.000000 21 O 2.358758 1.409279 3.355616 1.410927 3.357660 22 O 3.538247 1.220518 2.938437 3.407805 4.543939 23 O 2.501861 3.406299 4.548588 1.220570 2.950437 21 22 23 21 O 0.000000 22 O 2.234364 0.000000 23 O 2.233332 4.437552 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 -2.307523 0.556943 -0.669078 2 6 0 -2.219898 -0.835549 -0.607183 3 6 0 -1.250561 -1.400714 0.219307 4 6 0 -0.840273 -0.717889 1.478655 5 6 0 -0.937555 0.799399 1.414456 6 6 0 -1.434813 1.311098 0.108332 7 1 0 -2.944056 1.038668 -1.425456 8 1 0 -2.789958 -1.459333 -1.310780 9 1 0 -1.028025 -2.478789 0.165303 10 1 0 -1.504846 -1.098877 2.303357 11 1 0 0.209826 -1.019083 1.749234 12 1 0 0.066133 1.259749 1.640423 13 1 0 -1.641462 1.161616 2.214640 14 1 0 -1.346318 2.399642 -0.043709 15 6 0 0.277866 -0.735947 -1.090705 16 6 0 0.215738 0.672010 -1.133567 17 6 0 1.445316 -1.093600 -0.240334 18 1 0 -0.103992 -1.421575 -1.849005 19 6 0 1.319944 1.182840 -0.281657 20 1 0 -0.234834 1.278814 -1.919779 21 8 0 2.036489 0.088848 0.247928 22 8 0 1.972094 -2.139849 0.102498 23 8 0 1.704928 2.289453 0.060376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181696 0.9151287 0.6956983 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.0267631799 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= 12.645145 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= -0.320690 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.209969 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.345721 Diff=-0.136D+00 RMSDP= 0.302D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.307682 Diff= 0.380D-01 RMSDP= 0.129D-03. It= 6 PL= 0.714D-03 DiagD=F ESCF= -1.308081 Diff=-0.399D-03 RMSDP= 0.135D-03. It= 7 PL= 0.826D-04 DiagD=F ESCF= -1.308350 Diff=-0.269D-03 RMSDP= 0.248D-04. It= 8 PL= 0.581D-04 DiagD=F ESCF= -1.308241 Diff= 0.109D-03 RMSDP= 0.185D-04. It= 9 PL= 0.410D-04 DiagD=F ESCF= -1.308247 Diff=-0.539D-05 RMSDP= 0.358D-04. It= 10 PL= 0.133D-04 DiagD=F ESCF= -1.308260 Diff=-0.132D-04 RMSDP= 0.531D-05. 4-point extrapolation. It= 11 PL= 0.117D-04 DiagD=F ESCF= -1.308253 Diff= 0.664D-05 RMSDP= 0.401D-05. It= 12 PL= 0.120D-04 DiagD=F ESCF= -1.308253 Diff= 0.314D-06 RMSDP= 0.453D-04. It= 13 PL= 0.276D-04 DiagD=F ESCF= -1.308269 Diff=-0.164D-04 RMSDP= 0.834D-05. It= 14 PL= 0.144D-04 DiagD=F ESCF= -1.308252 Diff= 0.170D-04 RMSDP= 0.633D-05. 3-point extrapolation. It= 15 PL= 0.120D-04 DiagD=F ESCF= -1.308253 Diff=-0.631D-06 RMSDP= 0.196D-04. It= 16 PL= 0.535D-04 DiagD=F ESCF= -1.308253 Diff=-0.192D-06 RMSDP= 0.706D-05. It= 17 PL= 0.127D-04 DiagD=F ESCF= -1.308253 Diff= 0.401D-06 RMSDP= 0.536D-05. It= 18 PL= 0.101D-04 DiagD=F ESCF= -1.308253 Diff=-0.452D-06 RMSDP= 0.177D-04. It= 19 PL= 0.163D-05 DiagD=F ESCF= -1.308256 Diff=-0.278D-05 RMSDP= 0.206D-06. It= 20 PL= 0.111D-05 DiagD=F ESCF= -1.308254 Diff= 0.216D-05 RMSDP= 0.181D-06. It= 21 PL= 0.377D-06 DiagD=F ESCF= -1.308254 Diff=-0.435D-09 RMSDP= 0.173D-06. It= 22 PL= 0.280D-06 DiagD=F ESCF= -1.308254 Diff=-0.435D-09 RMSDP= 0.700D-07. Energy= -0.048078387555 NIter= 23. Dipole moment= -2.061762 -0.107641 -0.648953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004300620 0.005972872 0.001686101 2 6 -0.004179302 0.005669108 -0.001327912 3 6 0.001428467 0.000042371 -0.000259086 4 6 -0.000215634 0.001419279 0.000238632 5 6 -0.000405332 0.001662181 -0.000250228 6 6 0.002057593 -0.000693168 0.000268760 7 1 -0.000070398 0.000260388 -0.000057358 8 1 -0.000042222 0.000232367 0.000048982 9 1 -0.000325801 0.001445510 0.000965153 10 1 -0.000039400 0.000020838 -0.000081807 11 1 0.000218720 0.001981574 0.000118844 12 1 -0.000022906 0.003574384 0.000528041 13 1 -0.000056875 0.000028517 0.000082052 14 1 -0.000219609 0.000562453 -0.000114309 15 6 0.002221128 -0.001743461 0.000771855 16 6 0.001769220 -0.000541102 -0.002180539 17 6 0.000333131 -0.003677821 -0.000026871 18 1 0.000389393 -0.005045346 0.000413502 19 6 -0.000018524 -0.003402181 0.000341324 20 1 0.000791333 -0.005594896 -0.000244364 21 8 0.000065053 -0.000768203 -0.000059234 22 8 0.000081064 0.000192348 0.000230361 23 8 0.000541523 -0.001598011 -0.001091899 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972872 RMS 0.001886892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003806517 RMS 0.000850041 Search for a saddle point. Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03664 0.00673 0.01077 0.01173 0.01562 Eigenvalues --- 0.01615 0.01895 0.01944 0.02412 0.02644 Eigenvalues --- 0.02868 0.02990 0.03343 0.03634 0.04064 Eigenvalues --- 0.04516 0.04854 0.05147 0.05904 0.08014 Eigenvalues --- 0.08190 0.08383 0.08704 0.09017 0.10022 Eigenvalues --- 0.10805 0.11326 0.11524 0.11813 0.12954 Eigenvalues --- 0.13371 0.15243 0.17368 0.17569 0.18470 Eigenvalues --- 0.21491 0.22350 0.25278 0.29403 0.29649 Eigenvalues --- 0.31013 0.31888 0.32460 0.32732 0.33084 Eigenvalues --- 0.35700 0.35848 0.36128 0.36846 0.38245 Eigenvalues --- 0.40555 0.41733 0.42992 0.45923 0.46908 Eigenvalues --- 0.49476 0.53038 0.55400 0.68937 0.69579 Eigenvalues --- 0.77951 1.14588 1.187511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06603 -0.07059 0.00351 0.14503 -0.06202 R6 R7 R8 R9 R10 1 -0.06842 0.00283 0.12385 -0.04076 -0.01958 R11 R12 R13 R14 R15 1 -0.01829 0.39606 0.15835 0.00577 0.00198 R16 R17 R18 R19 R20 1 0.00013 -0.02113 -0.00007 0.00262 -0.00763 R21 R22 R23 R24 R25 1 0.47260 0.17662 0.20444 0.07811 0.08260 R26 R27 R28 R29 R30 1 -0.03750 -0.07896 -0.00378 -0.02093 -0.01018 R31 R32 R33 R34 R35 1 -0.02454 0.00014 0.00164 0.00685 0.00254 A1 A2 A3 A4 A5 1 0.02834 -0.03337 0.00691 0.02070 -0.03084 A6 A7 A8 A9 A10 1 0.01087 0.02089 0.01944 0.02537 0.02379 A11 A12 A13 A14 A15 1 -0.01038 -0.01335 -0.00907 -0.00130 0.00937 A16 A17 A18 A19 A20 1 0.02438 0.00148 -0.01291 -0.01226 -0.01178 A21 A22 A23 A24 A25 1 0.01001 0.01927 0.01872 0.01884 0.01393 A26 A27 A28 A29 A30 1 0.05220 0.01300 0.01479 0.04808 0.01927 A31 A32 A33 A34 A35 1 -0.01056 0.00581 0.00474 -0.01046 0.01758 A36 A37 D1 D2 D3 1 -0.00688 -0.00702 -0.00579 -0.01186 0.00823 D4 D5 D6 D7 D8 1 0.00216 0.15132 -0.04541 0.14103 -0.05570 D9 D10 D11 D12 D13 1 -0.13971 0.07100 -0.13778 0.07294 0.13446 D14 D15 D16 D17 D18 1 0.13081 0.12926 -0.06541 -0.06907 -0.07061 D19 D20 D21 D22 D23 1 0.00290 0.00026 -0.00518 0.00688 0.00424 D24 D25 D26 D27 D28 1 -0.00120 0.00153 -0.00112 -0.00656 -0.14434 D29 D30 D31 D32 D33 1 0.04327 -0.13433 0.05327 -0.13528 0.05233 D34 D35 D36 D37 D38 1 -0.01221 0.19779 -0.19124 0.01875 -0.01932 D39 D40 D41 D42 D43 1 -0.01727 0.16158 0.16362 0.03962 0.02771 D44 D45 D46 D47 D48 1 -0.16690 -0.17881 0.04451 0.04291 -0.05157 D49 1 -0.04175 RFO step: Lambda0=6.042987220D-08 Lambda=-3.29186320D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.02278649 RMS(Int)= 0.00016876 Iteration 2 RMS(Cart)= 0.00016961 RMS(Int)= 0.00008363 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 -0.00070 0.00000 0.00065 0.00067 2.63990 R2 2.62851 0.00115 0.00000 0.00196 0.00193 2.63044 R3 2.07813 0.00005 0.00000 -0.00021 -0.00021 2.07793 R4 4.85326 0.00376 0.00000 0.07405 0.07409 4.92735 R5 4.77371 0.00315 0.00000 0.12321 0.12323 4.89695 R6 2.63352 0.00076 0.00000 -0.00013 -0.00015 2.63337 R7 2.07795 0.00003 0.00000 -0.00006 -0.00006 2.07789 R8 4.81140 0.00381 0.00000 0.07862 0.07865 4.89005 R9 4.76668 0.00268 0.00000 0.09940 0.09944 4.86612 R10 2.81597 0.00007 0.00000 0.00007 0.00005 2.81602 R11 2.08272 0.00010 0.00000 0.00035 0.00034 2.08306 R12 4.00610 0.00124 0.00000 0.04710 0.04700 4.05310 R13 4.46910 0.00088 0.00000 0.06061 0.06060 4.52970 R14 2.87571 0.00012 0.00000 0.00027 0.00028 2.87599 R15 2.12705 -0.00001 0.00000 0.00023 0.00023 2.12727 R16 2.12679 0.00015 0.00000 -0.00156 -0.00155 2.12524 R17 2.81249 -0.00033 0.00000 0.00108 0.00107 2.81356 R18 2.12993 0.00048 0.00000 -0.00282 -0.00282 2.12710 R19 2.12708 0.00000 0.00000 0.00022 0.00022 2.12730 R20 2.08374 0.00001 0.00000 -0.00015 -0.00015 2.08359 R21 4.08595 0.00077 0.00000 0.01148 0.01135 4.09730 R22 4.45359 0.00045 0.00000 0.05282 0.05286 4.50645 R23 4.75085 0.00110 0.00000 0.04739 0.04740 4.79825 R24 4.42792 0.00264 0.00000 0.07976 0.07979 4.50771 R25 4.33911 0.00181 0.00000 0.08415 0.08423 4.42334 R26 4.72147 0.00273 0.00000 0.12208 0.12204 4.84351 R27 2.66447 0.00157 0.00000 -0.00033 -0.00029 2.66418 R28 2.81181 0.00084 0.00000 0.00073 0.00072 2.81253 R29 2.06224 0.00047 0.00000 0.00122 0.00122 2.06347 R30 2.80672 0.00060 0.00000 0.00355 0.00361 2.81033 R31 2.06089 0.00036 0.00000 0.00188 0.00186 2.06275 R32 2.66315 0.00005 0.00000 -0.00013 -0.00021 2.66294 R33 2.30644 0.00023 0.00000 -0.00011 -0.00011 2.30633 R34 2.66627 0.00014 0.00000 -0.00123 -0.00126 2.66500 R35 2.30654 0.00013 0.00000 -0.00025 -0.00023 2.30631 A1 2.06741 -0.00004 0.00000 -0.00268 -0.00275 2.06466 A2 2.09850 0.00003 0.00000 0.00112 0.00115 2.09966 A3 2.10607 0.00003 0.00000 0.00103 0.00106 2.10713 A4 2.06493 -0.00033 0.00000 -0.00117 -0.00122 2.06372 A5 2.09986 0.00019 0.00000 0.00047 0.00049 2.10035 A6 2.10600 0.00015 0.00000 0.00077 0.00080 2.10680 A7 2.10237 0.00015 0.00000 -0.00575 -0.00585 2.09651 A8 2.10375 -0.00016 0.00000 -0.00073 -0.00076 2.10299 A9 2.01977 -0.00016 0.00000 0.00035 0.00032 2.02009 A10 1.98627 0.00004 0.00000 -0.00178 -0.00183 1.98444 A11 1.87711 0.00013 0.00000 -0.00150 -0.00148 1.87562 A12 1.91500 -0.00046 0.00000 0.00305 0.00306 1.91806 A13 1.90779 -0.00004 0.00000 -0.00051 -0.00050 1.90729 A14 1.91413 0.00019 0.00000 0.00124 0.00127 1.91539 A15 1.85892 0.00016 0.00000 -0.00051 -0.00051 1.85842 A16 1.98361 -0.00029 0.00000 -0.00139 -0.00143 1.98217 A17 1.91968 0.00044 0.00000 0.00017 0.00019 1.91987 A18 1.90799 0.00002 0.00000 -0.00069 -0.00070 1.90729 A19 1.91032 -0.00051 0.00000 0.00411 0.00410 1.91442 A20 1.88000 0.00027 0.00000 -0.00186 -0.00184 1.87816 A21 1.85764 0.00008 0.00000 -0.00033 -0.00032 1.85732 A22 2.11030 0.00019 0.00000 -0.00841 -0.00862 2.10168 A23 2.10428 -0.00021 0.00000 -0.00181 -0.00196 2.10232 A24 2.01928 -0.00015 0.00000 0.00048 0.00033 2.01961 A25 1.86708 -0.00015 0.00000 0.00076 0.00081 1.86789 A26 2.20288 -0.00037 0.00000 -0.00230 -0.00250 2.20038 A27 2.11840 -0.00002 0.00000 -0.00889 -0.00903 2.10938 A28 1.86842 -0.00039 0.00000 -0.00128 -0.00142 1.86700 A29 2.20897 -0.00033 0.00000 -0.00542 -0.00596 2.20301 A30 2.12856 0.00026 0.00000 -0.01194 -0.01239 2.11617 A31 1.90229 0.00003 0.00000 0.00016 0.00016 1.90245 A32 2.35352 -0.00006 0.00000 -0.00009 -0.00009 2.35343 A33 2.02737 0.00004 0.00000 -0.00007 -0.00007 2.02730 A34 1.90305 0.00025 0.00000 0.00040 0.00049 1.90354 A35 2.35611 0.00004 0.00000 -0.00082 -0.00088 2.35523 A36 2.02374 -0.00030 0.00000 0.00060 0.00055 2.02429 A37 1.88335 0.00025 0.00000 0.00020 0.00017 1.88352 D1 -0.01318 -0.00006 0.00000 0.00642 0.00645 -0.00673 D2 -2.98739 -0.00016 0.00000 0.00586 0.00587 -2.98152 D3 2.96926 0.00009 0.00000 0.00277 0.00279 2.97205 D4 -0.00495 -0.00001 0.00000 0.00221 0.00221 -0.00274 D5 -0.53892 -0.00035 0.00000 -0.02747 -0.02740 -0.56633 D6 2.94918 0.00024 0.00000 0.00556 0.00553 2.95471 D7 2.76254 -0.00049 0.00000 -0.02380 -0.02374 2.73880 D8 -0.03254 0.00009 0.00000 0.00923 0.00920 -0.02334 D9 0.56108 0.00031 0.00000 0.01623 0.01620 0.57727 D10 -2.95287 -0.00028 0.00000 -0.00284 -0.00284 -2.95571 D11 -2.74851 0.00041 0.00000 0.01676 0.01675 -2.73176 D12 0.02073 -0.00017 0.00000 -0.00231 -0.00229 0.01844 D13 -0.53510 -0.00034 0.00000 -0.01673 -0.01670 -0.55181 D14 1.58086 -0.00027 0.00000 -0.01957 -0.01955 1.56131 D15 -2.68706 -0.00025 0.00000 -0.01940 -0.01937 -2.70644 D16 2.96174 0.00022 0.00000 0.00160 0.00161 2.96335 D17 -1.20548 0.00029 0.00000 -0.00123 -0.00124 -1.20672 D18 0.80978 0.00031 0.00000 -0.00106 -0.00106 0.80872 D19 0.00809 -0.00006 0.00000 -0.00342 -0.00344 0.00465 D20 -2.14054 0.00048 0.00000 -0.00792 -0.00791 -2.14845 D21 2.10893 0.00011 0.00000 -0.00722 -0.00723 2.10171 D22 -2.09068 -0.00022 0.00000 0.00003 0.00003 -2.09065 D23 2.04387 0.00032 0.00000 -0.00446 -0.00444 2.03943 D24 0.01016 -0.00004 0.00000 -0.00376 -0.00376 0.00640 D25 2.16053 -0.00050 0.00000 0.00023 0.00021 2.16074 D26 0.01190 0.00004 0.00000 -0.00426 -0.00427 0.00763 D27 -2.02181 -0.00033 0.00000 -0.00357 -0.00358 -2.02540 D28 0.51748 0.00033 0.00000 0.02505 0.02500 0.54247 D29 -2.95462 -0.00024 0.00000 -0.00677 -0.00678 -2.96140 D30 2.67122 0.00032 0.00000 0.02739 0.02733 2.69855 D31 -0.80087 -0.00026 0.00000 -0.00444 -0.00445 -0.80532 D32 -1.59908 0.00029 0.00000 0.02813 0.02809 -1.57100 D33 1.21201 -0.00028 0.00000 -0.00370 -0.00369 1.20832 D34 -0.02626 -0.00020 0.00000 0.00721 0.00719 -0.01907 D35 2.70452 -0.00128 0.00000 -0.04248 -0.04247 2.66205 D36 -2.71289 0.00102 0.00000 0.03290 0.03288 -2.68001 D37 0.01789 -0.00007 0.00000 -0.01679 -0.01678 0.00111 D38 0.03354 0.00020 0.00000 -0.00680 -0.00680 0.02674 D39 -3.10484 0.00036 0.00000 -0.00655 -0.00657 -3.11140 D40 2.74692 -0.00105 0.00000 -0.02906 -0.02900 2.71792 D41 -0.39146 -0.00089 0.00000 -0.02881 -0.02876 -0.42022 D42 0.01082 0.00014 0.00000 -0.00536 -0.00532 0.00550 D43 -3.10327 0.00015 0.00000 -0.01435 -0.01430 -3.11757 D44 -2.74309 0.00132 0.00000 0.03982 0.03967 -2.70341 D45 0.42601 0.00132 0.00000 0.03084 0.03069 0.45671 D46 -0.02669 -0.00012 0.00000 0.00344 0.00347 -0.02322 D47 3.11237 -0.00025 0.00000 0.00325 0.00328 3.11565 D48 0.01028 -0.00001 0.00000 0.00107 0.00103 0.01130 D49 3.13024 -0.00001 0.00000 0.00811 0.00807 3.13831 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.083441 0.001800 NO RMS Displacement 0.022843 0.001200 NO Predicted change in Energy=-1.680526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112135 0.189799 0.012240 2 6 0 -0.099133 0.193944 1.409147 3 6 0 1.134241 0.167100 2.057192 4 6 0 2.314678 0.841115 1.446545 5 6 0 2.301324 0.838197 -0.075299 6 6 0 1.107137 0.167338 -0.658915 7 1 0 -1.056510 0.049961 -0.533380 8 1 0 -1.033154 0.060034 1.973711 9 1 0 1.191253 -0.006370 3.144268 10 1 0 2.325249 1.904375 1.816109 11 1 0 3.262730 0.364443 1.819073 12 1 0 3.238292 0.353222 -0.467597 13 1 0 2.312172 1.899973 -0.449136 14 1 0 1.143413 -0.013279 -1.746003 15 6 0 1.484443 -1.852566 1.425908 16 6 0 1.507212 -1.853838 0.016269 17 6 0 2.893530 -1.991279 1.884553 18 1 0 0.655439 -2.181606 2.055843 19 6 0 2.932019 -1.966242 -0.394759 20 1 0 0.700496 -2.182384 -0.641587 21 8 0 3.739978 -2.037849 0.758891 22 8 0 3.440428 -2.071987 2.972628 23 8 0 3.521746 -1.991615 -1.462966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396974 0.000000 3 C 2.394952 1.393519 0.000000 4 C 2.893245 2.499343 1.490174 0.000000 5 C 2.500573 2.894968 2.521899 1.521906 0.000000 6 C 1.391969 2.394301 2.716242 2.518946 1.488872 7 H 1.099591 2.170418 3.394727 3.988852 3.479397 8 H 2.170825 1.099572 2.171642 3.477926 3.990329 9 H 3.398074 2.171605 1.102306 2.205126 3.508728 10 H 3.483469 2.994799 2.120082 1.125705 2.171344 11 H 3.832083 3.391052 2.150839 1.124631 2.176555 12 H 3.388556 3.832225 3.291843 2.180606 1.125614 13 H 3.002470 3.489719 3.266810 2.171358 1.125718 14 H 2.170037 3.397328 3.807481 3.506311 2.203865 15 C 2.952757 2.587702 2.144810 2.818800 3.187652 16 C 2.607442 2.951926 2.896319 3.156020 2.808211 17 C 4.158927 3.735940 2.789893 2.923931 3.492515 18 H 3.223204 2.575040 2.397013 3.501594 4.045975 19 C 3.752470 4.136226 3.714191 3.413614 2.892180 20 H 2.591353 3.239113 3.604389 4.013406 3.465146 21 O 4.512058 4.488040 3.652020 3.285236 3.322233 22 O 5.147841 4.484128 3.342159 3.475975 4.365384 23 O 4.487748 5.112384 4.769878 4.236346 3.379775 6 7 8 9 10 6 C 0.000000 7 H 2.170462 0.000000 8 H 3.394566 2.507220 0.000000 9 H 3.808077 4.310535 2.514478 0.000000 10 H 3.259883 4.516110 3.834749 2.588610 0.000000 11 H 3.290266 4.928364 4.309431 2.486898 1.802851 12 H 2.147784 4.305998 4.928609 4.167163 2.907755 13 H 2.120882 3.844172 4.521809 4.219379 2.265287 14 H 1.102588 2.512791 4.310347 4.890510 4.214591 15 C 2.927261 3.730263 3.208804 2.539126 3.869603 16 C 2.168199 3.240253 3.734695 3.646553 4.246502 17 C 3.784185 5.061213 4.431104 2.902498 3.937480 18 H 3.618215 3.822922 2.807675 2.490666 4.420518 19 C 2.819953 4.471315 5.043614 4.404098 4.498643 20 H 2.384712 2.842911 3.856652 4.394153 5.038025 21 O 3.715490 5.388433 5.353474 4.038927 4.319757 22 O 4.862810 6.084176 5.055322 3.058597 4.288661 23 O 3.337351 5.098293 6.063590 5.531636 5.230935 11 12 13 14 15 11 H 0.000000 12 H 2.286828 0.000000 13 H 2.899342 1.802909 0.000000 14 H 4.164606 2.481363 2.590057 0.000000 15 C 2.869149 3.395122 4.275801 3.682431 0.000000 16 C 3.354507 2.846380 3.867255 2.574026 1.409824 17 C 2.385377 3.338885 4.574486 4.489580 1.488329 18 H 3.651902 4.411829 5.067442 4.403838 1.091940 19 C 3.231488 2.340731 3.915966 2.973052 2.328782 20 H 4.371066 3.591654 4.393197 2.474051 2.235596 21 O 2.668850 2.733712 4.359404 4.137091 2.359381 22 O 2.701565 4.213982 5.362639 5.637378 2.503271 23 O 4.048442 2.563077 4.199450 3.106507 3.537730 16 17 18 19 20 16 C 0.000000 17 C 2.330505 0.000000 18 H 2.234460 2.252691 0.000000 19 C 1.487163 2.279774 3.351813 0.000000 20 H 1.091562 3.350717 2.697807 2.255512 0.000000 21 O 2.360210 1.409169 3.349199 1.410259 3.349728 22 O 3.539063 1.220458 2.934054 3.407191 4.536734 23 O 2.503091 3.405956 4.542447 1.220446 2.944572 21 22 23 21 O 0.000000 22 O 2.234172 0.000000 23 O 2.233027 4.437067 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 -2.320838 0.588293 -0.679244 2 6 0 -2.253759 -0.805887 -0.621812 3 6 0 -1.291743 -1.386379 0.202475 4 6 0 -0.891544 -0.716008 1.471751 5 6 0 -0.965089 0.802902 1.410912 6 6 0 -1.429070 1.324290 0.095763 7 1 0 -2.952407 1.082834 -1.431342 8 1 0 -2.833759 -1.419373 -1.326292 9 1 0 -1.086654 -2.468015 0.146994 10 1 0 -1.578153 -1.089213 2.281997 11 1 0 0.147199 -1.034756 1.761936 12 1 0 0.038013 1.247299 1.662516 13 1 0 -1.682534 1.172031 2.195933 14 1 0 -1.328292 2.412549 -0.049957 15 6 0 0.290566 -0.728116 -1.087175 16 6 0 0.247589 0.680693 -1.119014 17 6 0 1.449682 -1.109513 -0.235055 18 1 0 -0.078241 -1.400344 -1.864621 19 6 0 1.363331 1.168424 -0.265263 20 1 0 -0.160482 1.295569 -1.923323 21 8 0 2.061038 0.060336 0.258355 22 8 0 1.956727 -2.166155 0.105433 23 8 0 1.772306 2.266970 0.074479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199788 0.8962497 0.6843175 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 426.2694661938 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= 12.587474 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.367876 Diff=-0.130D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.258056 Diff=-0.890D+00 RMSDP= 0.238D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.394020 Diff=-0.136D+00 RMSDP= 0.299D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -1.355826 Diff= 0.382D-01 RMSDP= 0.124D-03. It= 6 PL= 0.731D-03 DiagD=F ESCF= -1.356207 Diff=-0.381D-03 RMSDP= 0.125D-03. It= 7 PL= 0.873D-04 DiagD=F ESCF= -1.356446 Diff=-0.239D-03 RMSDP= 0.201D-04. It= 8 PL= 0.510D-04 DiagD=F ESCF= -1.356345 Diff= 0.101D-03 RMSDP= 0.147D-04. It= 9 PL= 0.362D-04 DiagD=F ESCF= -1.356348 Diff=-0.345D-05 RMSDP= 0.271D-04. It= 10 PL= 0.123D-04 DiagD=F ESCF= -1.356356 Diff=-0.769D-05 RMSDP= 0.451D-05. It= 11 PL= 0.108D-04 DiagD=F ESCF= -1.356352 Diff= 0.361D-05 RMSDP= 0.341D-05. 3-point extrapolation. It= 12 PL= 0.762D-05 DiagD=F ESCF= -1.356353 Diff=-0.183D-06 RMSDP= 0.897D-05. It= 13 PL= 0.299D-04 DiagD=F ESCF= -1.356353 Diff=-0.777D-07 RMSDP= 0.391D-05. It= 14 PL= 0.813D-05 DiagD=F ESCF= -1.356353 Diff= 0.156D-06 RMSDP= 0.297D-05. It= 15 PL= 0.622D-05 DiagD=F ESCF= -1.356353 Diff=-0.138D-06 RMSDP= 0.916D-05. It= 16 PL= 0.782D-06 DiagD=F ESCF= -1.356353 Diff=-0.752D-06 RMSDP= 0.851D-07. It= 17 PL= 0.722D-06 DiagD=F ESCF= -1.356353 Diff= 0.564D-06 RMSDP= 0.630D-07. Energy= -0.049846026354 NIter= 18. Dipole moment= -2.066581 -0.074221 -0.677087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002107784 0.002721201 0.001048615 2 6 -0.002145282 0.002701307 -0.000751360 3 6 0.000831822 0.000299867 0.000064285 4 6 -0.000107708 0.000379362 0.000072079 5 6 -0.000270926 0.000734263 -0.000008231 6 6 0.001251482 -0.000011169 -0.000110672 7 1 -0.000034479 0.000113689 -0.000019901 8 1 -0.000024895 0.000093247 0.000013933 9 1 -0.000137941 0.000561607 0.000388153 10 1 -0.000020691 0.000014324 -0.000041129 11 1 0.000207617 0.000963442 0.000193548 12 1 0.000160545 0.002093290 0.000255963 13 1 -0.000055920 0.000022639 0.000045246 14 1 -0.000022872 -0.000013852 0.000072531 15 6 0.001111629 -0.001063876 0.000386688 16 6 0.000738787 -0.000676365 -0.001080942 17 6 -0.000111386 -0.001385623 -0.000050715 18 1 0.000215321 -0.002334110 0.000224982 19 6 -0.000355447 -0.001173077 0.000152861 20 1 0.000509932 -0.002666575 -0.000177863 21 8 0.000069718 -0.000464533 -0.000043105 22 8 0.000025547 0.000162395 0.000094168 23 8 0.000272931 -0.001071453 -0.000729135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721201 RMS 0.000914168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001553308 RMS 0.000390987 Search for a saddle point. Step number 11 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.03665 0.00679 0.01081 0.01095 0.01472 Eigenvalues --- 0.01572 0.01899 0.01934 0.02412 0.02643 Eigenvalues --- 0.02866 0.02981 0.03342 0.03630 0.04062 Eigenvalues --- 0.04515 0.04853 0.05147 0.05902 0.08006 Eigenvalues --- 0.08188 0.08380 0.08700 0.09016 0.10022 Eigenvalues --- 0.10804 0.11327 0.11518 0.11811 0.12943 Eigenvalues --- 0.13368 0.15240 0.17356 0.17560 0.18472 Eigenvalues --- 0.21477 0.22342 0.25273 0.29404 0.29636 Eigenvalues --- 0.31010 0.31889 0.32456 0.32729 0.33088 Eigenvalues --- 0.35696 0.35845 0.36125 0.36846 0.38250 Eigenvalues --- 0.40556 0.41728 0.42992 0.45874 0.46862 Eigenvalues --- 0.49426 0.53014 0.55281 0.68919 0.69569 Eigenvalues --- 0.77862 1.14593 1.187501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06554 -0.07045 0.00350 0.14637 -0.06089 R6 R7 R8 R9 R10 1 -0.06854 0.00282 0.12554 -0.03993 -0.01928 R11 R12 R13 R14 R15 1 -0.01853 0.39651 0.16005 0.00579 0.00199 R16 R17 R18 R19 R20 1 0.00006 -0.02094 0.00001 0.00262 -0.00765 R21 R22 R23 R24 R25 1 0.47376 0.17774 0.20552 0.07905 0.08346 R26 R27 R28 R29 R30 1 -0.03477 -0.07912 -0.00391 -0.02109 -0.01071 R31 R32 R33 R34 R35 1 -0.02437 0.00076 0.00164 0.00727 0.00238 A1 A2 A3 A4 A5 1 0.02903 -0.03370 0.00657 0.02127 -0.03116 A6 A7 A8 A9 A10 1 0.01060 0.02241 0.02041 0.02645 0.02432 A11 A12 A13 A14 A15 1 -0.01062 -0.01332 -0.00907 -0.00163 0.00933 A16 A17 A18 A19 A20 1 0.02480 0.00121 -0.01285 -0.01217 -0.01206 A21 A22 A23 A24 A25 1 0.00992 0.02147 0.02036 0.02064 0.01359 A26 A27 A28 A29 A30 1 0.05500 0.01467 0.01580 0.05282 0.02322 A31 A32 A33 A34 A35 1 -0.01079 0.00593 0.00485 -0.01120 0.01797 A36 A37 D1 D2 D3 1 -0.00660 -0.00669 -0.00573 -0.01158 0.00811 D4 D5 D6 D7 D8 1 0.00226 0.15022 -0.04530 0.14021 -0.05531 D9 D10 D11 D12 D13 1 -0.13890 0.07117 -0.13718 0.07289 0.13372 D14 D15 D16 D17 D18 1 0.13019 0.12845 -0.06552 -0.06905 -0.07079 D19 D20 D21 D22 D23 1 0.00290 -0.00003 -0.00525 0.00687 0.00394 D24 D25 D26 D27 D28 1 -0.00127 0.00176 -0.00116 -0.00638 -0.14332 D29 D30 D31 D32 D33 1 0.04328 -0.13318 0.05342 -0.13438 0.05222 D34 D35 D36 D37 D38 1 -0.01194 0.19602 -0.18985 0.01811 -0.01944 D39 D40 D41 D42 D43 1 -0.01729 0.16069 0.16283 0.03938 0.02728 D44 D45 D46 D47 D48 1 -0.16561 -0.17772 0.04442 0.04273 -0.05148 D49 1 -0.04164 RFO step: Lambda0=3.238396682D-07 Lambda=-9.78070880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01929473 RMS(Int)= 0.00011926 Iteration 2 RMS(Cart)= 0.00012385 RMS(Int)= 0.00005402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63990 -0.00045 0.00000 -0.00005 -0.00003 2.63987 R2 2.63044 0.00093 0.00000 0.00297 0.00294 2.63338 R3 2.07793 0.00003 0.00000 -0.00016 -0.00016 2.07777 R4 4.92735 0.00125 0.00000 0.05779 0.05781 4.98516 R5 4.89695 0.00153 0.00000 0.09812 0.09815 4.99510 R6 2.63337 0.00064 0.00000 0.00087 0.00086 2.63423 R7 2.07789 0.00002 0.00000 -0.00010 -0.00010 2.07779 R8 4.89005 0.00155 0.00000 0.06464 0.06466 4.95471 R9 4.86612 0.00138 0.00000 0.08361 0.08364 4.94976 R10 2.81602 0.00008 0.00000 -0.00003 -0.00004 2.81598 R11 2.08306 -0.00009 0.00000 0.00025 0.00025 2.08331 R12 4.05310 0.00070 0.00000 0.03593 0.03588 4.08898 R13 4.52970 0.00047 0.00000 0.04603 0.04601 4.57571 R14 2.87599 0.00009 0.00000 0.00021 0.00021 2.87620 R15 2.12727 0.00000 0.00000 0.00045 0.00045 2.12773 R16 2.12524 0.00013 0.00000 -0.00127 -0.00127 2.12398 R17 2.81356 0.00001 0.00000 0.00069 0.00068 2.81424 R18 2.12710 0.00039 0.00000 -0.00260 -0.00260 2.12450 R19 2.12730 0.00001 0.00000 0.00057 0.00057 2.12787 R20 2.08359 -0.00007 0.00000 -0.00027 -0.00027 2.08332 R21 4.09730 0.00006 0.00000 0.00678 0.00667 4.10397 R22 4.50645 0.00079 0.00000 0.04437 0.04440 4.55085 R23 4.79825 0.00069 0.00000 0.03311 0.03311 4.83136 R24 4.50771 0.00102 0.00000 0.06472 0.06475 4.57246 R25 4.42334 0.00093 0.00000 0.08461 0.08467 4.50801 R26 4.84351 0.00155 0.00000 0.12754 0.12750 4.97102 R27 2.66418 0.00081 0.00000 0.00036 0.00037 2.66455 R28 2.81253 0.00011 0.00000 0.00030 0.00029 2.81283 R29 2.06347 0.00018 0.00000 0.00106 0.00106 2.06453 R30 2.81033 -0.00011 0.00000 0.00229 0.00233 2.81266 R31 2.06275 -0.00010 0.00000 0.00169 0.00167 2.06442 R32 2.66294 0.00014 0.00000 0.00012 0.00008 2.66303 R33 2.30633 0.00008 0.00000 -0.00002 -0.00002 2.30631 R34 2.66500 0.00011 0.00000 -0.00078 -0.00080 2.66420 R35 2.30631 0.00015 0.00000 -0.00007 -0.00005 2.30626 A1 2.06466 -0.00006 0.00000 -0.00226 -0.00233 2.06233 A2 2.09966 0.00001 0.00000 0.00114 0.00118 2.10083 A3 2.10713 0.00004 0.00000 0.00072 0.00075 2.10788 A4 2.06372 -0.00016 0.00000 -0.00143 -0.00148 2.06224 A5 2.10035 0.00007 0.00000 0.00066 0.00068 2.10103 A6 2.10680 0.00009 0.00000 0.00069 0.00071 2.10751 A7 2.09651 0.00010 0.00000 -0.00551 -0.00559 2.09093 A8 2.10299 -0.00014 0.00000 -0.00025 -0.00026 2.10273 A9 2.02009 -0.00005 0.00000 0.00070 0.00069 2.02078 A10 1.98444 -0.00003 0.00000 -0.00178 -0.00183 1.98261 A11 1.87562 0.00002 0.00000 -0.00174 -0.00173 1.87389 A12 1.91806 -0.00010 0.00000 0.00385 0.00386 1.92192 A13 1.90729 0.00005 0.00000 -0.00123 -0.00123 1.90606 A14 1.91539 0.00008 0.00000 0.00229 0.00231 1.91770 A15 1.85842 -0.00002 0.00000 -0.00152 -0.00152 1.85690 A16 1.98217 -0.00010 0.00000 -0.00104 -0.00110 1.98108 A17 1.91987 0.00012 0.00000 0.00089 0.00091 1.92078 A18 1.90729 0.00007 0.00000 -0.00156 -0.00158 1.90571 A19 1.91442 -0.00014 0.00000 0.00571 0.00571 1.92013 A20 1.87816 0.00006 0.00000 -0.00305 -0.00303 1.87513 A21 1.85732 0.00000 0.00000 -0.00110 -0.00109 1.85623 A22 2.10168 0.00001 0.00000 -0.00849 -0.00863 2.09305 A23 2.10232 -0.00007 0.00000 -0.00101 -0.00108 2.10124 A24 2.01961 -0.00002 0.00000 0.00139 0.00131 2.02092 A25 1.86789 -0.00016 0.00000 0.00042 0.00044 1.86834 A26 2.20038 -0.00011 0.00000 -0.00238 -0.00251 2.19787 A27 2.10938 0.00005 0.00000 -0.00688 -0.00696 2.10242 A28 1.86700 -0.00001 0.00000 -0.00082 -0.00090 1.86610 A29 2.20301 -0.00001 0.00000 -0.00450 -0.00484 2.19816 A30 2.11617 -0.00005 0.00000 -0.01089 -0.01114 2.10503 A31 1.90245 0.00002 0.00000 0.00015 0.00015 1.90260 A32 2.35343 -0.00005 0.00000 -0.00002 -0.00002 2.35341 A33 2.02730 0.00002 0.00000 -0.00013 -0.00013 2.02717 A34 1.90354 0.00004 0.00000 0.00022 0.00026 1.90380 A35 2.35523 -0.00002 0.00000 -0.00050 -0.00055 2.35468 A36 2.02429 -0.00002 0.00000 0.00046 0.00041 2.02470 A37 1.88352 0.00010 0.00000 0.00022 0.00020 1.88372 D1 -0.00673 0.00002 0.00000 0.00487 0.00489 -0.00185 D2 -2.98152 0.00004 0.00000 0.00539 0.00539 -2.97614 D3 2.97205 -0.00002 0.00000 0.00220 0.00222 2.97427 D4 -0.00274 -0.00001 0.00000 0.00272 0.00272 -0.00002 D5 -0.56633 -0.00028 0.00000 -0.02445 -0.02439 -0.59072 D6 2.95471 -0.00005 0.00000 0.00006 0.00005 2.95476 D7 2.73880 -0.00024 0.00000 -0.02180 -0.02175 2.71705 D8 -0.02334 0.00000 0.00000 0.00271 0.00269 -0.02065 D9 0.57727 0.00024 0.00000 0.01560 0.01557 0.59284 D10 -2.95571 -0.00001 0.00000 0.00084 0.00084 -2.95487 D11 -2.73176 0.00022 0.00000 0.01507 0.01506 -2.71670 D12 0.01844 -0.00003 0.00000 0.00032 0.00033 0.01877 D13 -0.55181 -0.00027 0.00000 -0.01517 -0.01514 -0.56695 D14 1.56131 -0.00021 0.00000 -0.01907 -0.01905 1.54226 D15 -2.70644 -0.00028 0.00000 -0.01983 -0.01981 -2.72624 D16 2.96335 -0.00001 0.00000 -0.00097 -0.00096 2.96239 D17 -1.20672 0.00005 0.00000 -0.00486 -0.00487 -1.21159 D18 0.80872 -0.00001 0.00000 -0.00562 -0.00562 0.80310 D19 0.00465 -0.00004 0.00000 -0.00391 -0.00392 0.00073 D20 -2.14845 0.00013 0.00000 -0.01131 -0.01131 -2.15976 D21 2.10171 0.00002 0.00000 -0.00959 -0.00960 2.09211 D22 -2.09065 -0.00008 0.00000 0.00035 0.00035 -2.09030 D23 2.03943 0.00009 0.00000 -0.00705 -0.00703 2.03239 D24 0.00640 -0.00002 0.00000 -0.00533 -0.00533 0.00107 D25 2.16074 -0.00013 0.00000 0.00160 0.00158 2.16231 D26 0.00763 0.00005 0.00000 -0.00581 -0.00581 0.00183 D27 -2.02540 -0.00007 0.00000 -0.00408 -0.00410 -2.02950 D28 0.54247 0.00026 0.00000 0.02319 0.02314 0.56561 D29 -2.96140 0.00003 0.00000 -0.00059 -0.00060 -2.96199 D30 2.69855 0.00024 0.00000 0.02795 0.02790 2.72645 D31 -0.80532 0.00000 0.00000 0.00417 0.00417 -0.80115 D32 -1.57100 0.00020 0.00000 0.02796 0.02792 -1.54307 D33 1.20832 -0.00004 0.00000 0.00418 0.00419 1.21251 D34 -0.01907 -0.00018 0.00000 0.00709 0.00707 -0.01200 D35 2.66205 -0.00036 0.00000 -0.03165 -0.03164 2.63042 D36 -2.68001 0.00025 0.00000 0.02762 0.02760 -2.65242 D37 0.00111 0.00007 0.00000 -0.01112 -0.01111 -0.01000 D38 0.02674 0.00010 0.00000 -0.00699 -0.00700 0.01975 D39 -3.11140 0.00010 0.00000 -0.00634 -0.00635 -3.11775 D40 2.71792 -0.00035 0.00000 -0.02488 -0.02485 2.69307 D41 -0.42022 -0.00036 0.00000 -0.02423 -0.02420 -0.44443 D42 0.00550 0.00020 0.00000 -0.00498 -0.00495 0.00054 D43 -3.11757 0.00016 0.00000 -0.01829 -0.01825 -3.13582 D44 -2.70341 0.00036 0.00000 0.02956 0.02945 -2.67396 D45 0.45671 0.00032 0.00000 0.01626 0.01615 0.47286 D46 -0.02322 0.00002 0.00000 0.00385 0.00387 -0.01935 D47 3.11565 0.00002 0.00000 0.00334 0.00336 3.11901 D48 0.01130 -0.00013 0.00000 0.00058 0.00055 0.01185 D49 3.13831 -0.00011 0.00000 0.01104 0.01102 -3.13386 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.084493 0.001800 NO RMS Displacement 0.019324 0.001200 NO Predicted change in Energy=-5.224923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117449 0.208937 0.014011 2 6 0 -0.106024 0.214319 1.410913 3 6 0 1.127547 0.173328 2.058821 4 6 0 2.306497 0.851995 1.450516 5 6 0 2.294149 0.846949 -0.071445 6 6 0 1.104981 0.165164 -0.653564 7 1 0 -1.062362 0.082030 -0.533668 8 1 0 -1.041744 0.091731 1.975129 9 1 0 1.182579 -0.000606 3.146061 10 1 0 2.307819 1.916475 1.817442 11 1 0 3.257546 0.385700 1.826495 12 1 0 3.237289 0.376789 -0.463036 13 1 0 2.290602 1.909171 -0.445066 14 1 0 1.140823 -0.017257 -1.740220 15 6 0 1.496086 -1.861159 1.420810 16 6 0 1.518424 -1.860637 0.010965 17 6 0 2.904553 -2.007465 1.879507 18 1 0 0.670630 -2.204508 2.048741 19 6 0 2.943203 -1.989706 -0.399729 20 1 0 0.716971 -2.211554 -0.643226 21 8 0 3.750214 -2.066051 0.753761 22 8 0 3.451387 -2.086831 2.967700 23 8 0 3.531126 -2.036327 -1.468184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396959 0.000000 3 C 2.394271 1.393974 0.000000 4 C 2.890084 2.495688 1.490150 0.000000 5 C 2.496031 2.891097 2.520469 1.522019 0.000000 6 C 1.393524 2.393954 2.712492 2.518438 1.489233 7 H 1.099507 2.171054 3.394854 3.984851 3.473459 8 H 2.171184 1.099517 2.172438 3.473318 3.985850 9 H 3.397605 2.171964 1.102439 2.205673 3.508031 10 H 3.471307 2.981482 2.118930 1.125945 2.170706 11 H 3.834963 3.393477 2.153131 1.123960 2.177857 12 H 3.392642 3.836122 3.294264 2.180338 1.124236 13 H 2.983330 3.472895 3.261181 2.170508 1.126020 14 H 2.170654 3.396748 3.803842 3.506450 2.204954 15 C 2.977898 2.621920 2.163797 2.831758 3.193365 16 C 2.638035 2.983979 2.912647 3.170447 2.817723 17 C 4.186288 3.770873 2.818823 2.952663 3.510910 18 H 3.253600 2.619302 2.421359 3.517975 4.054923 19 C 3.791149 4.175397 3.744302 3.450227 2.928422 20 H 2.643293 3.283545 3.627299 4.036791 3.488391 21 O 4.547706 4.527970 3.687328 3.329382 3.359563 22 O 5.170244 4.513762 3.366691 3.499902 4.379802 23 O 4.533235 5.155916 4.806197 4.284965 3.434279 6 7 8 9 10 6 C 0.000000 7 H 2.172248 0.000000 8 H 3.394679 2.508900 0.000000 9 H 3.804031 4.311263 2.515397 0.000000 10 H 3.258799 4.500113 3.817607 2.589709 0.000000 11 H 3.291332 4.931956 4.311891 2.489171 1.801481 12 H 2.151238 4.310321 4.933156 4.170113 2.904329 13 H 2.119134 3.819511 4.501662 4.215585 2.262585 14 H 1.102444 2.513891 4.310370 4.886487 4.214042 15 C 2.926086 3.760535 3.249866 2.556645 3.884166 16 C 2.171729 3.275826 3.771490 3.660782 4.260642 17 C 3.791467 5.091739 4.470909 2.932036 3.969540 18 H 3.620285 3.860097 2.865372 2.514634 4.440314 19 C 2.843758 4.511605 5.084499 4.430456 4.536277 20 H 2.408205 2.904919 3.905634 4.411777 5.062243 21 O 3.735793 5.425183 5.395427 4.072089 4.367200 22 O 4.867305 6.110438 5.091125 3.087334 4.319409 23 O 3.375848 5.144014 6.107059 5.563369 5.283602 11 12 13 14 15 11 H 0.000000 12 H 2.289638 0.000000 13 H 2.901023 1.801315 0.000000 14 H 4.167055 2.486291 2.590471 0.000000 15 C 2.883695 3.404273 4.281138 3.676724 0.000000 16 C 3.371457 2.860988 3.875007 2.570463 1.410022 17 C 2.419639 3.359001 4.595717 4.491558 1.488485 18 H 3.667520 4.422653 5.075997 4.400156 1.092503 19 C 3.270695 2.385539 3.953377 2.989322 2.329171 20 H 4.393151 3.617181 4.415423 2.489575 2.233840 21 O 2.721133 2.776897 4.401142 4.150472 2.359667 22 O 2.730079 4.229091 5.381675 5.637938 2.503397 23 O 4.098288 2.630549 4.260589 3.140731 3.538129 16 17 18 19 20 16 C 0.000000 17 C 2.331171 0.000000 18 H 2.233726 2.248972 0.000000 19 C 1.488396 2.279633 3.347497 0.000000 20 H 1.092446 3.345347 2.692375 2.250471 0.000000 21 O 2.361107 1.409212 3.343648 1.409835 3.342650 22 O 3.539744 1.220447 2.931031 3.406944 4.531156 23 O 2.503940 3.405944 4.536461 1.220419 2.937811 21 22 23 21 O 0.000000 22 O 2.234112 0.000000 23 O 2.232918 4.436888 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 -2.328460 0.623257 -0.683508 2 6 0 -2.283602 -0.772209 -0.637045 3 6 0 -1.328269 -1.372765 0.181390 4 6 0 -0.935251 -0.720816 1.462424 5 6 0 -0.984604 0.799583 1.412472 6 6 0 -1.417197 1.336814 0.092600 7 1 0 -2.954803 1.134787 -1.428456 8 1 0 -2.874190 -1.371426 -1.344917 9 1 0 -1.139056 -2.456954 0.117329 10 1 0 -1.642652 -1.088503 2.257498 11 1 0 0.091310 -1.059938 1.769756 12 1 0 0.016720 1.227181 1.692503 13 1 0 -1.715313 1.171725 2.184155 14 1 0 -1.298758 2.424231 -0.044803 15 6 0 0.299017 -0.719162 -1.086190 16 6 0 0.274682 0.690512 -1.105834 17 6 0 1.448933 -1.123896 -0.232099 18 1 0 -0.059394 -1.377639 -1.880868 19 6 0 1.400037 1.155145 -0.249671 20 1 0 -0.097711 1.314152 -1.921821 21 8 0 2.079402 0.033209 0.267396 22 8 0 1.936732 -2.190458 0.105523 23 8 0 1.834132 2.245200 0.086129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214400 0.8816912 0.6755103 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 424.8962846990 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= 12.559794 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.383529 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.273881 Diff=-0.890D+00 RMSDP= 0.238D-02. It= 4 PL= 0.359D-02 DiagD=F ESCF= -1.409855 Diff=-0.136D+00 RMSDP= 0.296D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= -1.371579 Diff= 0.383D-01 RMSDP= 0.121D-03. It= 6 PL= 0.734D-03 DiagD=F ESCF= -1.371946 Diff=-0.367D-03 RMSDP= 0.117D-03. It= 7 PL= 0.784D-04 DiagD=F ESCF= -1.372164 Diff=-0.218D-03 RMSDP= 0.161D-04. It= 8 PL= 0.406D-04 DiagD=F ESCF= -1.372068 Diff= 0.953D-04 RMSDP= 0.116D-04. It= 9 PL= 0.290D-04 DiagD=F ESCF= -1.372071 Diff=-0.214D-05 RMSDP= 0.192D-04. It= 10 PL= 0.111D-04 DiagD=F ESCF= -1.372075 Diff=-0.401D-05 RMSDP= 0.396D-05. It= 11 PL= 0.974D-05 DiagD=F ESCF= -1.372073 Diff= 0.160D-05 RMSDP= 0.299D-05. 3-point extrapolation. It= 12 PL= 0.698D-05 DiagD=F ESCF= -1.372073 Diff=-0.141D-06 RMSDP= 0.810D-05. It= 13 PL= 0.279D-04 DiagD=F ESCF= -1.372073 Diff=-0.563D-07 RMSDP= 0.342D-05. It= 14 PL= 0.745D-05 DiagD=F ESCF= -1.372073 Diff= 0.114D-06 RMSDP= 0.259D-05. It= 15 PL= 0.571D-05 DiagD=F ESCF= -1.372073 Diff=-0.105D-06 RMSDP= 0.804D-05. It= 16 PL= 0.693D-06 DiagD=F ESCF= -1.372074 Diff=-0.578D-06 RMSDP= 0.696D-07. It= 17 PL= 0.694D-06 DiagD=F ESCF= -1.372073 Diff= 0.434D-06 RMSDP= 0.516D-07. Energy= -0.050423754671 NIter= 18. Dipole moment= -2.074643 -0.041817 -0.695457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424893 0.000404528 0.000444542 2 6 -0.000618065 0.000563241 -0.000387469 3 6 0.000432836 0.000181094 0.000190435 4 6 -0.000046882 -0.000164885 0.000008889 5 6 -0.000156837 0.000375947 0.000138776 6 6 0.000460390 0.000105134 -0.000197717 7 1 0.000011418 -0.000014373 0.000004129 8 1 -0.000013322 0.000016736 -0.000000280 9 1 -0.000031587 0.000002186 -0.000030214 10 1 -0.000002160 0.000000086 0.000000619 11 1 0.000143480 0.000126505 0.000175957 12 1 0.000259410 0.000726236 0.000053829 13 1 0.000002664 0.000006145 0.000004204 14 1 0.000078301 -0.000243547 0.000144131 15 6 0.000259113 -0.000366843 0.000223775 16 6 -0.000048503 -0.000446734 -0.000291470 17 6 -0.000292821 0.000123433 -0.000107428 18 1 0.000078284 -0.000417429 0.000108010 19 6 -0.000377143 -0.000009905 0.000023414 20 1 0.000222521 -0.000531728 -0.000113673 21 8 0.000053507 -0.000121963 -0.000006472 22 8 -0.000016274 0.000128983 -0.000033884 23 8 0.000026563 -0.000442849 -0.000352104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726236 RMS 0.000257255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000833114 RMS 0.000188211 Search for a saddle point. Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.03664 0.00683 0.00926 0.01089 0.01430 Eigenvalues --- 0.01572 0.01901 0.01934 0.02413 0.02645 Eigenvalues --- 0.02881 0.02980 0.03343 0.03629 0.04064 Eigenvalues --- 0.04514 0.04853 0.05147 0.05898 0.07999 Eigenvalues --- 0.08181 0.08374 0.08695 0.09014 0.10020 Eigenvalues --- 0.10801 0.11327 0.11511 0.11802 0.12938 Eigenvalues --- 0.13364 0.15238 0.17349 0.17549 0.18474 Eigenvalues --- 0.21469 0.22332 0.25261 0.29404 0.29619 Eigenvalues --- 0.31009 0.31892 0.32453 0.32728 0.33091 Eigenvalues --- 0.35693 0.35846 0.36124 0.36847 0.38251 Eigenvalues --- 0.40556 0.41723 0.42992 0.45833 0.46844 Eigenvalues --- 0.49381 0.52993 0.55181 0.68908 0.69562 Eigenvalues --- 0.77766 1.14592 1.187491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06510 -0.07038 0.00350 0.14671 -0.06139 R6 R7 R8 R9 R10 1 -0.06870 0.00282 0.12600 -0.04051 -0.01900 R11 R12 R13 R14 R15 1 -0.01872 0.39650 0.16090 0.00580 0.00199 R16 R17 R18 R19 R20 1 0.00001 -0.02075 0.00006 0.00263 -0.00765 R21 R22 R23 R24 R25 1 0.47472 0.17797 0.20593 0.07896 0.08294 R26 R27 R28 R29 R30 1 -0.03408 -0.07918 -0.00403 -0.02123 -0.01114 R31 R32 R33 R34 R35 1 -0.02421 0.00121 0.00164 0.00761 0.00221 A1 A2 A3 A4 A5 1 0.02980 -0.03409 0.00621 0.02189 -0.03151 A6 A7 A8 A9 A10 1 0.01030 0.02379 0.02115 0.02723 0.02491 A11 A12 A13 A14 A15 1 -0.01084 -0.01338 -0.00907 -0.00203 0.00934 A16 A17 A18 A19 A20 1 0.02530 0.00088 -0.01281 -0.01218 -0.01231 A21 A22 A23 A24 A25 1 0.00987 0.02343 0.02154 0.02191 0.01335 A26 A27 A28 A29 A30 1 0.05728 0.01606 0.01655 0.05660 0.02633 A31 A32 A33 A34 A35 1 -0.01100 0.00604 0.00496 -0.01175 0.01825 A36 A37 D1 D2 D3 1 -0.00645 -0.00643 -0.00575 -0.01143 0.00799 D4 D5 D6 D7 D8 1 0.00231 0.14954 -0.04520 0.13972 -0.05503 D9 D10 D11 D12 D13 1 -0.13842 0.07130 -0.13688 0.07284 0.13328 D14 D15 D16 D17 D18 1 0.12992 0.12802 -0.06561 -0.06897 -0.07088 D19 D20 D21 D22 D23 1 0.00295 -0.00022 -0.00521 0.00686 0.00369 D24 D25 D26 D27 D28 1 -0.00130 0.00198 -0.00119 -0.00618 -0.14275 D29 D30 D31 D32 D33 1 0.04327 -0.13248 0.05353 -0.13392 0.05209 D34 D35 D36 D37 D38 1 -0.01177 0.19489 -0.18892 0.01774 -0.01941 D39 D40 D41 D42 D43 1 -0.01725 0.16036 0.16252 0.03918 0.02701 D44 D45 D46 D47 D48 1 -0.16481 -0.17698 0.04419 0.04250 -0.05132 D49 1 -0.04165 RFO step: Lambda0=2.568862036D-09 Lambda=-7.17598561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00633064 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63987 -0.00026 0.00000 -0.00032 -0.00031 2.63956 R2 2.63338 0.00054 0.00000 0.00136 0.00136 2.63474 R3 2.07777 -0.00001 0.00000 -0.00005 -0.00005 2.07772 R4 4.98516 -0.00040 0.00000 0.01079 0.01079 4.99595 R5 4.99510 0.00027 0.00000 0.01774 0.01775 5.01285 R6 2.63423 0.00046 0.00000 0.00078 0.00078 2.63501 R7 2.07779 0.00001 0.00000 -0.00006 -0.00006 2.07773 R8 4.95471 0.00005 0.00000 0.01573 0.01573 4.97044 R9 4.94976 0.00046 0.00000 0.02274 0.02274 4.97251 R10 2.81598 0.00005 0.00000 -0.00010 -0.00010 2.81588 R11 2.08331 -0.00019 0.00000 -0.00011 -0.00011 2.08320 R12 4.08898 0.00025 0.00000 0.00704 0.00703 4.09601 R13 4.57571 0.00009 0.00000 0.00810 0.00810 4.58380 R14 2.87620 0.00006 0.00000 0.00003 0.00003 2.87623 R15 2.12773 0.00000 0.00000 0.00022 0.00022 2.12795 R16 2.12398 0.00009 0.00000 -0.00019 -0.00019 2.12378 R17 2.81424 0.00029 0.00000 0.00012 0.00012 2.81436 R18 2.12450 0.00033 0.00000 -0.00058 -0.00058 2.12392 R19 2.12787 0.00000 0.00000 0.00030 0.00030 2.12816 R20 2.08332 -0.00010 0.00000 -0.00023 -0.00023 2.08309 R21 4.10397 -0.00037 0.00000 0.00194 0.00193 4.10591 R22 4.55085 0.00083 0.00000 0.01200 0.01200 4.56285 R23 4.83136 0.00029 0.00000 0.00343 0.00342 4.83478 R24 4.57246 -0.00013 0.00000 0.01243 0.01243 4.58488 R25 4.50801 0.00027 0.00000 0.03361 0.03362 4.54163 R26 4.97102 0.00058 0.00000 0.05231 0.05231 5.02333 R27 2.66455 0.00027 0.00000 0.00035 0.00034 2.66490 R28 2.81283 -0.00028 0.00000 -0.00012 -0.00012 2.81271 R29 2.06453 0.00000 0.00000 0.00021 0.00021 2.06475 R30 2.81266 -0.00043 0.00000 -0.00004 -0.00004 2.81262 R31 2.06442 -0.00034 0.00000 0.00041 0.00041 2.06483 R32 2.66303 0.00013 0.00000 0.00025 0.00025 2.66327 R33 2.30631 -0.00005 0.00000 0.00004 0.00004 2.30635 R34 2.66420 0.00003 0.00000 -0.00007 -0.00007 2.66413 R35 2.30626 0.00009 0.00000 0.00008 0.00008 2.30633 A1 2.06233 -0.00010 0.00000 -0.00059 -0.00060 2.06173 A2 2.10083 0.00003 0.00000 0.00042 0.00042 2.10126 A3 2.10788 0.00004 0.00000 0.00007 0.00007 2.10795 A4 2.06224 -0.00002 0.00000 -0.00058 -0.00059 2.06165 A5 2.10103 -0.00002 0.00000 0.00031 0.00031 2.10134 A6 2.10751 0.00003 0.00000 0.00014 0.00015 2.10766 A7 2.09093 0.00008 0.00000 -0.00176 -0.00176 2.08917 A8 2.10273 -0.00011 0.00000 0.00014 0.00014 2.10287 A9 2.02078 0.00001 0.00000 0.00058 0.00058 2.02136 A10 1.98261 -0.00009 0.00000 -0.00061 -0.00062 1.98199 A11 1.87389 -0.00001 0.00000 -0.00064 -0.00064 1.87325 A12 1.92192 0.00009 0.00000 0.00153 0.00153 1.92344 A13 1.90606 0.00009 0.00000 -0.00060 -0.00060 1.90545 A14 1.91770 0.00002 0.00000 0.00118 0.00118 1.91888 A15 1.85690 -0.00011 0.00000 -0.00095 -0.00095 1.85594 A16 1.98108 -0.00001 0.00000 -0.00019 -0.00020 1.98088 A17 1.92078 -0.00008 0.00000 0.00051 0.00052 1.92130 A18 1.90571 0.00010 0.00000 -0.00069 -0.00070 1.90502 A19 1.92013 0.00005 0.00000 0.00252 0.00252 1.92265 A20 1.87513 -0.00004 0.00000 -0.00143 -0.00143 1.87370 A21 1.85623 -0.00003 0.00000 -0.00085 -0.00085 1.85538 A22 2.09305 -0.00005 0.00000 -0.00278 -0.00279 2.09026 A23 2.10124 0.00002 0.00000 0.00041 0.00041 2.10165 A24 2.02092 0.00002 0.00000 0.00105 0.00105 2.02197 A25 1.86834 -0.00017 0.00000 -0.00021 -0.00021 1.86813 A26 2.19787 0.00006 0.00000 -0.00044 -0.00045 2.19742 A27 2.10242 0.00013 0.00000 -0.00132 -0.00132 2.10110 A28 1.86610 0.00019 0.00000 0.00017 0.00017 1.86627 A29 2.19816 0.00019 0.00000 -0.00022 -0.00023 2.19794 A30 2.10503 -0.00019 0.00000 -0.00254 -0.00254 2.10249 A31 1.90260 0.00007 0.00000 0.00014 0.00014 1.90274 A32 2.35341 -0.00004 0.00000 0.00000 0.00000 2.35341 A33 2.02717 -0.00002 0.00000 -0.00014 -0.00014 2.02703 A34 1.90380 -0.00007 0.00000 -0.00006 -0.00006 1.90374 A35 2.35468 -0.00008 0.00000 -0.00026 -0.00027 2.35441 A36 2.02470 0.00015 0.00000 0.00034 0.00034 2.02503 A37 1.88372 -0.00001 0.00000 0.00000 0.00000 1.88372 D1 -0.00185 0.00009 0.00000 0.00032 0.00032 -0.00153 D2 -2.97614 0.00015 0.00000 0.00118 0.00118 -2.97496 D3 2.97427 -0.00008 0.00000 -0.00039 -0.00038 2.97388 D4 -0.00002 -0.00002 0.00000 0.00047 0.00047 0.00045 D5 -0.59072 -0.00022 0.00000 -0.00663 -0.00663 -0.59734 D6 2.95476 -0.00018 0.00000 -0.00311 -0.00311 2.95165 D7 2.71705 -0.00005 0.00000 -0.00596 -0.00595 2.71110 D8 -0.02065 -0.00001 0.00000 -0.00243 -0.00244 -0.02309 D9 0.59284 0.00017 0.00000 0.00547 0.00546 0.59830 D10 -2.95487 0.00012 0.00000 0.00267 0.00266 -2.95221 D11 -2.71670 0.00010 0.00000 0.00462 0.00462 -2.71209 D12 0.01877 0.00005 0.00000 0.00182 0.00182 0.02059 D13 -0.56695 -0.00018 0.00000 -0.00438 -0.00437 -0.57132 D14 1.54226 -0.00013 0.00000 -0.00596 -0.00596 1.53630 D15 -2.72624 -0.00022 0.00000 -0.00665 -0.00665 -2.73289 D16 2.96239 -0.00010 0.00000 -0.00164 -0.00164 2.96075 D17 -1.21159 -0.00005 0.00000 -0.00322 -0.00322 -1.21481 D18 0.80310 -0.00014 0.00000 -0.00391 -0.00391 0.79918 D19 0.00073 -0.00001 0.00000 -0.00187 -0.00187 -0.00114 D20 -2.15976 0.00000 0.00000 -0.00544 -0.00544 -2.16520 D21 2.09211 0.00001 0.00000 -0.00430 -0.00430 2.08780 D22 -2.09030 -0.00001 0.00000 -0.00024 -0.00024 -2.09054 D23 2.03239 0.00000 0.00000 -0.00380 -0.00380 2.02859 D24 0.00107 0.00001 0.00000 -0.00267 -0.00267 -0.00159 D25 2.16231 0.00006 0.00000 0.00059 0.00059 2.16290 D26 0.00183 0.00007 0.00000 -0.00298 -0.00298 -0.00115 D27 -2.02950 0.00008 0.00000 -0.00184 -0.00184 -2.03134 D28 0.56561 0.00020 0.00000 0.00724 0.00724 0.57285 D29 -2.96199 0.00016 0.00000 0.00379 0.00379 -2.95821 D30 2.72645 0.00013 0.00000 0.00972 0.00971 2.73616 D31 -0.80115 0.00009 0.00000 0.00626 0.00626 -0.79489 D32 -1.54307 0.00010 0.00000 0.00923 0.00922 -1.53385 D33 1.21251 0.00006 0.00000 0.00577 0.00577 1.21828 D34 -0.01200 -0.00013 0.00000 0.00304 0.00304 -0.00896 D35 2.63042 0.00020 0.00000 -0.00292 -0.00291 2.62751 D36 -2.65242 -0.00020 0.00000 0.00739 0.00739 -2.64503 D37 -0.01000 0.00014 0.00000 0.00144 0.00144 -0.00856 D38 0.01975 0.00005 0.00000 -0.00262 -0.00262 0.01712 D39 -3.11775 -0.00007 0.00000 -0.00218 -0.00218 -3.11994 D40 2.69307 0.00010 0.00000 -0.00641 -0.00641 2.68667 D41 -0.44443 -0.00002 0.00000 -0.00597 -0.00597 -0.45040 D42 0.00054 0.00016 0.00000 -0.00252 -0.00252 -0.00198 D43 -3.13582 0.00021 0.00000 -0.00813 -0.00813 3.13924 D44 -2.67396 -0.00027 0.00000 0.00231 0.00231 -2.67166 D45 0.47286 -0.00022 0.00000 -0.00330 -0.00330 0.46956 D46 -0.01935 0.00005 0.00000 0.00103 0.00103 -0.01832 D47 3.11901 0.00014 0.00000 0.00068 0.00068 3.11969 D48 0.01185 -0.00013 0.00000 0.00087 0.00087 0.01272 D49 -3.13386 -0.00017 0.00000 0.00529 0.00529 -3.12857 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.033011 0.001800 NO RMS Displacement 0.006337 0.001200 NO Predicted change in Energy=-3.611302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116822 0.213098 0.013132 2 6 0 -0.107863 0.219225 1.409882 3 6 0 1.125140 0.174078 2.059480 4 6 0 2.304141 0.854804 1.453702 5 6 0 2.293845 0.849920 -0.068291 6 6 0 1.107645 0.164066 -0.651845 7 1 0 -1.060914 0.088992 -0.536547 8 1 0 -1.044724 0.099583 1.972777 9 1 0 1.178518 -0.001945 3.146407 10 1 0 2.301578 1.919565 1.820164 11 1 0 3.256065 0.392517 1.832103 12 1 0 3.240324 0.386634 -0.459140 13 1 0 2.284584 1.912568 -0.441074 14 1 0 1.145954 -0.022001 -1.737675 15 6 0 1.499088 -1.863027 1.420339 16 6 0 1.518558 -1.864136 0.010270 17 6 0 2.908576 -2.008284 1.876019 18 1 0 0.676197 -2.209640 2.050038 19 6 0 2.942056 -1.997462 -0.403416 20 1 0 0.716637 -2.218599 -0.641793 21 8 0 3.751626 -2.071346 0.748394 22 8 0 3.458070 -2.084326 2.963130 23 8 0 3.526568 -2.053795 -1.473320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396793 0.000000 3 C 2.394062 1.394387 0.000000 4 C 2.889306 2.494723 1.490099 0.000000 5 C 2.494692 2.889806 2.519929 1.522036 0.000000 6 C 1.394244 2.393997 2.711400 2.518343 1.489296 7 H 1.099482 2.171141 3.394913 3.983862 3.471698 8 H 2.171197 1.099487 2.172873 3.471987 3.984345 9 H 3.397288 2.172375 1.102381 2.205968 3.507694 10 H 3.467860 2.977398 2.118491 1.126063 2.170360 11 H 3.836302 3.394748 2.154125 1.123858 2.178666 12 H 3.394641 3.838181 3.295850 2.180502 1.123930 13 H 2.976786 3.466591 3.258746 2.170121 1.126176 14 H 2.171451 3.396670 3.802271 3.506433 2.205617 15 C 2.983570 2.630243 2.167518 2.834754 3.194956 16 C 2.643743 2.990745 2.916908 3.176991 2.823711 17 C 4.190217 3.778623 2.824359 2.956513 3.511064 18 H 3.263055 2.631338 2.425644 3.520885 4.057710 19 C 3.796949 4.183750 3.752682 3.462838 2.939400 20 H 2.652684 3.291225 3.631618 4.044388 3.497471 21 O 4.552382 4.536512 3.695849 3.339914 3.365397 22 O 5.173055 4.520488 3.370391 3.499773 4.376613 23 O 4.541215 5.166098 4.817774 4.303689 3.453299 6 7 8 9 10 6 C 0.000000 7 H 2.172919 0.000000 8 H 3.394921 2.509399 0.000000 9 H 3.802539 4.311320 2.516052 0.000000 10 H 3.258540 4.495714 3.812265 2.590828 0.000000 11 H 3.292097 4.933452 4.313048 2.489819 1.800851 12 H 2.152904 4.312220 4.935408 4.171572 2.902818 13 H 2.118223 3.811418 4.494205 4.214115 2.261313 14 H 1.102323 2.515014 4.310604 4.884232 4.214661 15 C 2.925112 3.767412 3.260062 2.558457 3.887397 16 C 2.172751 3.281372 3.778629 3.663159 4.266759 17 C 3.788477 5.096656 4.481188 2.938092 3.974867 18 H 3.622264 3.871911 2.880981 2.515605 4.443539 19 C 2.845872 4.516059 5.092967 4.437725 4.549465 20 H 2.414556 2.914746 3.913099 4.413315 5.069288 21 O 3.734752 5.429427 5.405277 4.080904 4.379350 22 O 4.862902 6.114923 5.101511 3.092937 4.321458 23 O 3.383034 5.149182 6.116317 5.573626 5.304265 11 12 13 14 15 11 H 0.000000 12 H 2.291305 0.000000 13 H 2.902010 1.800622 0.000000 14 H 4.167459 2.487573 2.592337 0.000000 15 C 2.888599 3.409593 4.282170 3.672483 0.000000 16 C 3.380901 2.872419 3.879948 2.566634 1.410203 17 C 2.426217 3.361348 4.596887 4.484523 1.488423 18 H 3.670754 4.428472 5.077908 4.399228 1.092616 19 C 3.287576 2.403328 3.965100 2.984740 2.329445 20 H 4.403043 3.631749 4.423267 2.492050 2.234065 21 O 2.736902 2.785899 4.408924 4.143655 2.359838 22 O 2.730345 4.226700 5.379669 5.629977 2.503356 23 O 4.121097 2.658231 4.282533 3.140922 3.538408 16 17 18 19 20 16 C 0.000000 17 C 2.331083 0.000000 18 H 2.233741 2.248186 0.000000 19 C 1.488375 2.279707 3.346427 0.000000 20 H 1.092661 3.344878 2.692150 2.249048 0.000000 21 O 2.361007 1.409343 3.342404 1.409797 3.341475 22 O 3.539713 1.220466 2.930573 3.406971 4.530889 23 O 2.503820 3.406179 4.534639 1.220459 2.935014 21 22 23 21 O 0.000000 22 O 2.234144 0.000000 23 O 2.233153 4.437084 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 -2.326249 0.641833 -0.681595 2 6 0 -2.292630 -0.754069 -0.644779 3 6 0 -1.340905 -1.367390 0.169083 4 6 0 -0.948596 -0.728389 1.456781 5 6 0 -0.986836 0.792663 1.417622 6 6 0 -1.407518 1.342284 0.098931 7 1 0 -2.948657 1.163920 -1.422469 8 1 0 -2.887906 -1.343878 -1.356569 9 1 0 -1.158159 -2.452070 0.096155 10 1 0 -1.663528 -1.096154 2.245222 11 1 0 0.072948 -1.078279 1.768361 12 1 0 0.014207 1.211538 1.710327 13 1 0 -1.721766 1.163635 2.186083 14 1 0 -1.277556 2.429010 -0.032411 15 6 0 0.299651 -0.714970 -1.088318 16 6 0 0.283240 0.695067 -1.102442 17 6 0 1.444628 -1.129181 -0.232246 18 1 0 -0.056588 -1.367937 -1.888653 19 6 0 1.411028 1.150246 -0.244441 20 1 0 -0.080879 1.323938 -1.918437 21 8 0 2.082073 0.022621 0.271008 22 8 0 1.924455 -2.199713 0.104303 23 8 0 1.855098 2.236805 0.089791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213727 0.8787910 0.6738500 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 424.6009559036 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= 12.526971 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.388552 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275850 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.363D-02 DiagD=F ESCF= -1.410937 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.372857 Diff= 0.381D-01 RMSDP= 0.119D-03. It= 6 PL= 0.669D-03 DiagD=F ESCF= -1.373214 Diff=-0.357D-03 RMSDP= 0.114D-03. It= 7 PL= 0.602D-04 DiagD=F ESCF= -1.373422 Diff=-0.209D-03 RMSDP= 0.149D-04. It= 8 PL= 0.266D-04 DiagD=F ESCF= -1.373330 Diff= 0.921D-04 RMSDP= 0.106D-04. It= 9 PL= 0.193D-04 DiagD=F ESCF= -1.373332 Diff=-0.180D-05 RMSDP= 0.157D-04. It= 10 PL= 0.902D-05 DiagD=F ESCF= -1.373335 Diff=-0.280D-05 RMSDP= 0.407D-05. It= 11 PL= 0.801D-05 DiagD=F ESCF= -1.373334 Diff= 0.853D-06 RMSDP= 0.308D-05. 3-point extrapolation. It= 12 PL= 0.586D-05 DiagD=F ESCF= -1.373334 Diff=-0.149D-06 RMSDP= 0.873D-05. It= 13 PL= 0.242D-04 DiagD=F ESCF= -1.373334 Diff=-0.539D-07 RMSDP= 0.349D-05. It= 14 PL= 0.613D-05 DiagD=F ESCF= -1.373334 Diff= 0.110D-06 RMSDP= 0.265D-05. It= 15 PL= 0.481D-05 DiagD=F ESCF= -1.373334 Diff=-0.110D-06 RMSDP= 0.873D-05. It= 16 PL= 0.771D-06 DiagD=F ESCF= -1.373335 Diff=-0.670D-06 RMSDP= 0.114D-06. It= 17 PL= 0.440D-06 DiagD=F ESCF= -1.373334 Diff= 0.521D-06 RMSDP= 0.822D-07. Energy= -0.050470091340 NIter= 18. Dipole moment= -2.077551 -0.028925 -0.698689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112487 -0.000038593 0.000095659 2 6 -0.000125885 0.000057339 -0.000187663 3 6 0.000219356 0.000076440 0.000079576 4 6 -0.000015328 -0.000202061 0.000038033 5 6 -0.000086431 0.000342970 0.000094818 6 6 0.000075104 -0.000072308 -0.000022462 7 1 0.000025391 -0.000044582 0.000007505 8 1 -0.000009511 0.000003516 0.000000527 9 1 -0.000023246 -0.000036260 -0.000062580 10 1 -0.000001177 -0.000004815 0.000007831 11 1 0.000072289 -0.000088678 0.000119074 12 1 0.000185384 0.000251190 0.000039908 13 1 0.000025655 0.000001445 -0.000003221 14 1 0.000059356 -0.000144713 0.000102390 15 6 0.000054647 -0.000144565 0.000059454 16 6 -0.000292794 -0.000089928 -0.000046932 17 6 -0.000206523 0.000294737 -0.000131963 18 1 0.000037870 -0.000047578 0.000071484 19 6 -0.000222158 0.000057867 -0.000008079 20 1 0.000156107 -0.000127006 -0.000023169 21 8 0.000016020 0.000001234 0.000013684 22 8 -0.000023665 0.000129414 -0.000078850 23 8 -0.000032947 -0.000175066 -0.000165026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342970 RMS 0.000117488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000674262 RMS 0.000152121 Search for a saddle point. Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.03666 0.00640 0.00691 0.01096 0.01471 Eigenvalues --- 0.01576 0.01901 0.01939 0.02413 0.02648 Eigenvalues --- 0.02907 0.02987 0.03345 0.03629 0.04070 Eigenvalues --- 0.04506 0.04854 0.05147 0.05891 0.07999 Eigenvalues --- 0.08179 0.08373 0.08694 0.09013 0.10020 Eigenvalues --- 0.10801 0.11327 0.11509 0.11800 0.12940 Eigenvalues --- 0.13359 0.15237 0.17352 0.17547 0.18475 Eigenvalues --- 0.21465 0.22329 0.25238 0.29402 0.29612 Eigenvalues --- 0.31005 0.31894 0.32450 0.32725 0.33089 Eigenvalues --- 0.35693 0.35848 0.36126 0.36847 0.38245 Eigenvalues --- 0.40553 0.41717 0.42993 0.45826 0.46846 Eigenvalues --- 0.49368 0.52978 0.55084 0.68908 0.69554 Eigenvalues --- 0.77683 1.14589 1.187481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06496 -0.07048 0.00352 0.14518 -0.06458 R6 R7 R8 R9 R10 1 -0.06881 0.00283 0.12338 -0.04479 -0.01889 R11 R12 R13 R14 R15 1 -0.01873 0.39513 0.15963 0.00578 0.00195 R16 R17 R18 R19 R20 1 0.00004 -0.02072 0.00020 0.00258 -0.00761 R21 R22 R23 R24 R25 1 0.47479 0.17566 0.20532 0.07694 0.07641 R26 R27 R28 R29 R30 1 -0.04382 -0.07909 -0.00404 -0.02128 -0.01125 R31 R32 R33 R34 R35 1 -0.02421 0.00122 0.00164 0.00770 0.00215 A1 A2 A3 A4 A5 1 0.03022 -0.03431 0.00605 0.02218 -0.03164 A6 A7 A8 A9 A10 1 0.01016 0.02443 0.02120 0.02723 0.02525 A11 A12 A13 A14 A15 1 -0.01079 -0.01372 -0.00893 -0.00240 0.00952 A16 A17 A18 A19 A20 1 0.02555 0.00068 -0.01267 -0.01268 -0.01214 A21 A22 A23 A24 A25 1 0.00999 0.02439 0.02153 0.02187 0.01338 A26 A27 A28 A29 A30 1 0.05774 0.01656 0.01659 0.05727 0.02721 A31 A32 A33 A34 A35 1 -0.01110 0.00607 0.00503 -0.01178 0.01834 A36 A37 D1 D2 D3 1 -0.00657 -0.00636 -0.00592 -0.01168 0.00799 D4 D5 D6 D7 D8 1 0.00223 0.15056 -0.04464 0.14058 -0.05461 D9 D10 D11 D12 D13 1 -0.13913 0.07079 -0.13755 0.07238 0.13381 D14 D15 D16 D17 D18 1 0.13083 0.12899 -0.06531 -0.06828 -0.07013 D19 D20 D21 D22 D23 1 0.00334 0.00073 -0.00436 0.00691 0.00430 D24 D25 D26 D27 D28 1 -0.00080 0.00194 -0.00067 -0.00577 -0.14392 D29 D30 D31 D32 D33 1 0.04256 -0.13402 0.05246 -0.13550 0.05098 D34 D35 D36 D37 D38 1 -0.01246 0.19516 -0.19003 0.01760 -0.01878 D39 D40 D41 D42 D43 1 -0.01665 0.16139 0.16352 0.03976 0.02850 D44 D45 D46 D47 D48 1 -0.16489 -0.17615 0.04392 0.04224 -0.05154 D49 1 -0.04267 RFO step: Lambda0=8.887004158D-08 Lambda=-2.26336911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496664 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00015 0.00000 -0.00007 -0.00007 2.63949 R2 2.63474 0.00016 0.00000 0.00036 0.00036 2.63510 R3 2.07772 -0.00002 0.00000 -0.00003 -0.00003 2.07768 R4 4.99595 -0.00063 0.00000 -0.00040 -0.00040 4.99555 R5 5.01285 -0.00003 0.00000 0.00017 0.00017 5.01302 R6 2.63501 0.00022 0.00000 0.00027 0.00027 2.63528 R7 2.07773 0.00001 0.00000 -0.00001 -0.00001 2.07772 R8 4.97044 -0.00021 0.00000 0.00514 0.00514 4.97557 R9 4.97251 0.00025 0.00000 0.00919 0.00919 4.98170 R10 2.81588 0.00000 0.00000 -0.00026 -0.00026 2.81562 R11 2.08320 -0.00015 0.00000 -0.00022 -0.00022 2.08298 R12 4.09601 0.00013 0.00000 0.00312 0.00311 4.09913 R13 4.58380 -0.00001 0.00000 0.00103 0.00102 4.58483 R14 2.87623 0.00004 0.00000 0.00003 0.00003 2.87626 R15 2.12795 0.00000 0.00000 0.00013 0.00013 2.12808 R16 2.12378 0.00004 0.00000 0.00004 0.00004 2.12383 R17 2.81436 0.00031 0.00000 0.00016 0.00015 2.81452 R18 2.12392 0.00023 0.00000 -0.00019 -0.00019 2.12373 R19 2.12816 0.00000 0.00000 0.00013 0.00013 2.12829 R20 2.08309 -0.00007 0.00000 -0.00016 -0.00016 2.08292 R21 4.10591 -0.00036 0.00000 0.00058 0.00058 4.10648 R22 4.56285 0.00067 0.00000 0.00572 0.00572 4.56857 R23 4.83478 0.00018 0.00000 -0.00065 -0.00065 4.83414 R24 4.58488 -0.00034 0.00000 -0.00107 -0.00107 4.58382 R25 4.54163 0.00007 0.00000 0.02160 0.02160 4.56323 R26 5.02333 0.00029 0.00000 0.03552 0.03553 5.05885 R27 2.66490 0.00003 0.00000 -0.00007 -0.00007 2.66483 R28 2.81271 -0.00026 0.00000 -0.00029 -0.00029 2.81243 R29 2.06475 -0.00002 0.00000 -0.00008 -0.00008 2.06467 R30 2.81262 -0.00033 0.00000 -0.00020 -0.00020 2.81242 R31 2.06483 -0.00035 0.00000 0.00003 0.00003 2.06486 R32 2.66327 0.00004 0.00000 0.00021 0.00021 2.66349 R33 2.30635 -0.00009 0.00000 0.00004 0.00004 2.30639 R34 2.66413 -0.00003 0.00000 -0.00004 -0.00004 2.66409 R35 2.30633 0.00001 0.00000 0.00003 0.00003 2.30636 A1 2.06173 -0.00010 0.00000 -0.00031 -0.00031 2.06142 A2 2.10126 0.00004 0.00000 0.00011 0.00011 2.10137 A3 2.10795 0.00003 0.00000 0.00004 0.00004 2.10800 A4 2.06165 0.00003 0.00000 -0.00008 -0.00008 2.06158 A5 2.10134 -0.00003 0.00000 -0.00001 -0.00001 2.10133 A6 2.10766 0.00000 0.00000 0.00001 0.00001 2.10767 A7 2.08917 0.00006 0.00000 -0.00058 -0.00058 2.08859 A8 2.10287 -0.00009 0.00000 0.00027 0.00027 2.10314 A9 2.02136 0.00001 0.00000 0.00063 0.00063 2.02199 A10 1.98199 -0.00011 0.00000 -0.00024 -0.00025 1.98175 A11 1.87325 0.00001 0.00000 -0.00028 -0.00028 1.87297 A12 1.92344 0.00010 0.00000 0.00075 0.00075 1.92419 A13 1.90545 0.00008 0.00000 -0.00033 -0.00033 1.90512 A14 1.91888 0.00002 0.00000 0.00063 0.00063 1.91951 A15 1.85594 -0.00011 0.00000 -0.00058 -0.00058 1.85537 A16 1.98088 0.00001 0.00000 0.00000 -0.00001 1.98087 A17 1.92130 -0.00010 0.00000 0.00004 0.00004 1.92134 A18 1.90502 0.00008 0.00000 -0.00029 -0.00029 1.90473 A19 1.92265 0.00006 0.00000 0.00137 0.00137 1.92403 A20 1.87370 -0.00004 0.00000 -0.00077 -0.00077 1.87293 A21 1.85538 -0.00001 0.00000 -0.00041 -0.00041 1.85497 A22 2.09026 -0.00004 0.00000 -0.00130 -0.00130 2.08896 A23 2.10165 0.00003 0.00000 0.00069 0.00069 2.10233 A24 2.02197 0.00000 0.00000 0.00055 0.00055 2.02252 A25 1.86813 -0.00015 0.00000 -0.00020 -0.00020 1.86793 A26 2.19742 0.00007 0.00000 0.00058 0.00058 2.19801 A27 2.10110 0.00013 0.00000 -0.00018 -0.00018 2.10093 A28 1.86627 0.00017 0.00000 0.00028 0.00028 1.86655 A29 2.19794 0.00017 0.00000 0.00053 0.00053 2.19846 A30 2.10249 -0.00017 0.00000 -0.00084 -0.00084 2.10165 A31 1.90274 0.00008 0.00000 0.00017 0.00017 1.90290 A32 2.35341 -0.00004 0.00000 0.00003 0.00003 2.35344 A33 2.02703 -0.00005 0.00000 -0.00019 -0.00019 2.02684 A34 1.90374 -0.00006 0.00000 -0.00011 -0.00011 1.90363 A35 2.35441 -0.00007 0.00000 -0.00033 -0.00033 2.35408 A36 2.02503 0.00013 0.00000 0.00044 0.00044 2.02547 A37 1.88372 -0.00005 0.00000 -0.00012 -0.00012 1.88360 D1 -0.00153 0.00011 0.00000 0.00008 0.00008 -0.00145 D2 -2.97496 0.00015 0.00000 0.00059 0.00059 -2.97437 D3 2.97388 -0.00006 0.00000 -0.00094 -0.00094 2.97295 D4 0.00045 -0.00003 0.00000 -0.00043 -0.00042 0.00002 D5 -0.59734 -0.00019 0.00000 -0.00275 -0.00275 -0.60009 D6 2.95165 -0.00014 0.00000 -0.00268 -0.00268 2.94897 D7 2.71110 -0.00002 0.00000 -0.00174 -0.00174 2.70936 D8 -0.02309 0.00003 0.00000 -0.00167 -0.00167 -0.02476 D9 0.59830 0.00011 0.00000 0.00183 0.00182 0.60012 D10 -2.95221 0.00009 0.00000 0.00288 0.00288 -2.94933 D11 -2.71209 0.00008 0.00000 0.00131 0.00131 -2.71078 D12 0.02059 0.00005 0.00000 0.00236 0.00236 0.02295 D13 -0.57132 -0.00012 0.00000 -0.00068 -0.00068 -0.57200 D14 1.53630 -0.00008 0.00000 -0.00145 -0.00145 1.53485 D15 -2.73289 -0.00015 0.00000 -0.00191 -0.00190 -2.73479 D16 2.96075 -0.00008 0.00000 -0.00162 -0.00162 2.95913 D17 -1.21481 -0.00004 0.00000 -0.00239 -0.00239 -1.21720 D18 0.79918 -0.00010 0.00000 -0.00284 -0.00284 0.79634 D19 -0.00114 0.00000 0.00000 -0.00192 -0.00192 -0.00306 D20 -2.16520 0.00000 0.00000 -0.00376 -0.00376 -2.16895 D21 2.08780 0.00002 0.00000 -0.00311 -0.00311 2.08470 D22 -2.09054 0.00001 0.00000 -0.00117 -0.00117 -2.09171 D23 2.02859 0.00000 0.00000 -0.00301 -0.00301 2.02559 D24 -0.00159 0.00002 0.00000 -0.00236 -0.00236 -0.00395 D25 2.16290 0.00007 0.00000 -0.00064 -0.00064 2.16227 D26 -0.00115 0.00007 0.00000 -0.00247 -0.00247 -0.00362 D27 -2.03134 0.00009 0.00000 -0.00182 -0.00182 -2.03316 D28 0.57285 0.00016 0.00000 0.00371 0.00370 0.57655 D29 -2.95821 0.00012 0.00000 0.00370 0.00370 -2.95451 D30 2.73616 0.00008 0.00000 0.00481 0.00481 2.74098 D31 -0.79489 0.00004 0.00000 0.00481 0.00481 -0.79009 D32 -1.53385 0.00008 0.00000 0.00461 0.00461 -1.52924 D33 1.21828 0.00004 0.00000 0.00460 0.00460 1.22288 D34 -0.00896 -0.00008 0.00000 0.00320 0.00320 -0.00575 D35 2.62751 0.00021 0.00000 0.00286 0.00286 2.63037 D36 -2.64503 -0.00020 0.00000 0.00288 0.00288 -2.64215 D37 -0.00856 0.00009 0.00000 0.00254 0.00254 -0.00602 D38 0.01712 0.00004 0.00000 -0.00229 -0.00229 0.01483 D39 -3.11994 -0.00010 0.00000 -0.00223 -0.00223 -3.12217 D40 2.68667 0.00014 0.00000 -0.00173 -0.00173 2.68494 D41 -0.45040 0.00000 0.00000 -0.00167 -0.00167 -0.45206 D42 -0.00198 0.00009 0.00000 -0.00312 -0.00312 -0.00510 D43 3.13924 0.00020 0.00000 -0.00597 -0.00596 3.13327 D44 -2.67166 -0.00029 0.00000 -0.00326 -0.00326 -2.67491 D45 0.46956 -0.00019 0.00000 -0.00610 -0.00610 0.46346 D46 -0.01832 0.00002 0.00000 0.00032 0.00032 -0.01800 D47 3.11969 0.00013 0.00000 0.00028 0.00028 3.11997 D48 0.01272 -0.00007 0.00000 0.00168 0.00168 0.01440 D49 -3.12857 -0.00015 0.00000 0.00392 0.00392 -3.12465 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.022097 0.001800 NO RMS Displacement 0.004973 0.001200 NO Predicted change in Energy=-1.129797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114772 0.213874 0.011460 2 6 0 -0.108499 0.220499 1.408189 3 6 0 1.123385 0.174410 2.060152 4 6 0 2.303007 0.855972 1.456876 5 6 0 2.295036 0.851780 -0.065148 6 6 0 1.111297 0.163331 -0.650850 7 1 0 -1.057729 0.089594 -0.540087 8 1 0 -1.046499 0.101468 1.969307 9 1 0 1.175014 -0.003929 3.146666 10 1 0 2.298588 1.920747 1.823490 11 1 0 3.254970 0.395274 1.837181 12 1 0 3.243954 0.392730 -0.454791 13 1 0 2.282541 1.914739 -0.437153 14 1 0 1.152731 -0.025631 -1.735977 15 6 0 1.500219 -1.863812 1.420680 16 6 0 1.516083 -1.866645 0.010605 17 6 0 2.911108 -2.005621 1.872603 18 1 0 0.679909 -2.210891 2.053411 19 6 0 2.938148 -2.002108 -0.406920 20 1 0 0.712512 -2.221107 -0.639448 21 8 0 3.751137 -2.071416 0.742739 22 8 0 3.463972 -2.077284 2.958327 23 8 0 3.518738 -2.065489 -1.478579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396758 0.000000 3 C 2.394102 1.394532 0.000000 4 C 2.889147 2.494306 1.489959 0.000000 5 C 2.493986 2.888983 2.519623 1.522051 0.000000 6 C 1.394437 2.393911 2.711051 2.518419 1.489378 7 H 1.099463 2.171164 3.394952 3.983685 3.470955 8 H 2.171155 1.099484 2.173009 3.471463 3.983445 9 H 3.397131 2.172574 1.102263 2.206171 3.507484 10 H 3.467156 2.976137 2.118208 1.126131 2.170174 11 H 3.836838 3.395218 2.154566 1.123881 2.179158 12 H 3.395646 3.839179 3.296879 2.180468 1.123830 13 H 2.973433 3.463064 3.257134 2.169966 1.126244 14 H 2.171972 3.396625 3.801509 3.506376 2.205987 15 C 2.985109 2.632961 2.169165 2.836020 3.195914 16 C 2.643529 2.991433 2.919033 3.181759 2.828841 17 C 4.188789 3.780121 2.825537 2.954883 3.507017 18 H 3.268113 2.636201 2.426186 3.520789 4.059173 19 C 3.795515 4.185290 3.757264 3.470700 2.945348 20 H 2.652774 3.290640 3.632514 4.048785 3.503832 21 O 4.550007 4.537895 3.699242 3.343153 3.364222 22 O 5.171154 4.521647 3.369747 3.493736 4.368894 23 O 4.540716 5.168754 4.824674 4.316229 3.464923 6 7 8 9 10 6 C 0.000000 7 H 2.173104 0.000000 8 H 3.394868 2.509447 0.000000 9 H 3.801732 4.311153 2.516427 0.000000 10 H 3.258916 4.494940 3.810597 2.591833 0.000000 11 H 3.292329 4.933986 4.313515 2.490047 1.800534 12 H 2.153901 4.313194 4.936503 4.172330 2.901571 13 H 2.117761 3.807776 4.490157 4.213273 2.260708 14 H 1.102236 2.515862 4.310672 4.882742 4.215588 15 C 2.924347 3.768754 3.263294 2.558114 3.888771 16 C 2.173056 3.279427 3.778466 3.663456 4.271206 17 C 3.783052 5.095357 4.484621 2.940073 3.974161 18 H 3.624369 3.877867 2.886964 2.512174 4.443358 19 C 2.843591 4.512203 5.094005 4.441771 4.557692 20 H 2.417582 2.912553 3.910763 4.411852 5.073131 21 O 3.728933 5.425938 5.407698 4.085312 4.383525 22 O 4.856088 6.113922 5.105827 3.094123 4.316275 23 O 3.383570 5.144823 6.117598 5.579961 5.318129 11 12 13 14 15 11 H 0.000000 12 H 2.292000 0.000000 13 H 2.902928 1.800316 0.000000 14 H 4.167017 2.487907 2.593926 0.000000 15 C 2.890691 3.413208 4.282642 3.669352 0.000000 16 C 3.387681 2.882170 3.884174 2.563573 1.410167 17 C 2.425653 3.358517 4.593397 4.475946 1.488271 18 H 3.670122 4.432183 5.078599 4.399816 1.092575 19 C 3.299061 2.414758 3.971451 2.976670 2.329568 20 H 4.409448 3.643410 4.428446 2.493247 2.234339 21 O 2.743819 2.786276 4.408895 4.132915 2.359944 22 O 2.722902 4.218857 5.372273 5.620285 2.503249 23 O 4.137535 2.677030 4.295924 3.134528 3.538474 16 17 18 19 20 16 C 0.000000 17 C 2.330760 0.000000 18 H 2.233998 2.247905 0.000000 19 C 1.488269 2.279686 3.346111 0.000000 20 H 1.092675 3.345244 2.693076 2.248440 0.000000 21 O 2.360809 1.409457 3.342118 1.409777 3.341570 22 O 3.539450 1.220488 2.930484 3.406909 4.531579 23 O 2.503565 3.406350 4.533768 1.220474 2.933132 21 22 23 21 O 0.000000 22 O 2.234128 0.000000 23 O 2.233450 4.437260 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 -2.321279 0.658243 -0.678204 2 6 0 -2.297102 -0.738047 -0.651308 3 6 0 -1.349675 -1.363525 0.158555 4 6 0 -0.955822 -0.736864 1.451673 5 6 0 -0.985056 0.784651 1.423818 6 6 0 -1.397745 1.346623 0.107717 7 1 0 -2.939173 1.189878 -1.416032 8 1 0 -2.895745 -1.318729 -1.367757 9 1 0 -1.172064 -2.448274 0.076353 10 1 0 -1.674978 -1.105974 2.235729 11 1 0 0.062522 -1.095738 1.763592 12 1 0 0.016668 1.195480 1.725085 13 1 0 -1.721638 1.153822 2.191663 14 1 0 -1.257832 2.432825 -0.016841 15 6 0 0.298632 -0.711417 -1.091692 16 6 0 0.287914 0.698679 -1.100959 17 6 0 1.439034 -1.132866 -0.233312 18 1 0 -0.057641 -1.360657 -1.894983 19 6 0 1.417242 1.146701 -0.241402 20 1 0 -0.073155 1.332302 -1.914648 21 8 0 2.081276 0.014777 0.273649 22 8 0 1.912478 -2.206403 0.102785 23 8 0 1.868268 2.230624 0.092130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209099 0.8784144 0.6737669 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 424.5418331727 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= 12.521873 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389381 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276310 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.363D-02 DiagD=F ESCF= -1.411349 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.373286 Diff= 0.381D-01 RMSDP= 0.120D-03. It= 6 PL= 0.660D-03 DiagD=F ESCF= -1.373647 Diff=-0.361D-03 RMSDP= 0.117D-03. It= 7 PL= 0.627D-04 DiagD=F ESCF= -1.373862 Diff=-0.215D-03 RMSDP= 0.163D-04. It= 8 PL= 0.279D-04 DiagD=F ESCF= -1.373768 Diff= 0.940D-04 RMSDP= 0.117D-04. It= 9 PL= 0.203D-04 DiagD=F ESCF= -1.373770 Diff=-0.218D-05 RMSDP= 0.179D-04. It= 10 PL= 0.918D-05 DiagD=F ESCF= -1.373773 Diff=-0.357D-05 RMSDP= 0.438D-05. 4-point extrapolation. It= 11 PL= 0.838D-05 DiagD=F ESCF= -1.373772 Diff= 0.117D-05 RMSDP= 0.332D-05. It= 12 PL= 0.999D-05 DiagD=F ESCF= -1.373772 Diff=-0.125D-06 RMSDP= 0.240D-04. It= 13 PL= 0.107D-04 DiagD=F ESCF= -1.373777 Diff=-0.489D-05 RMSDP= 0.382D-05. It= 14 PL= 0.535D-05 DiagD=F ESCF= -1.373772 Diff= 0.492D-05 RMSDP= 0.289D-05. 3-point extrapolation. It= 15 PL= 0.479D-05 DiagD=F ESCF= -1.373773 Diff=-0.131D-06 RMSDP= 0.938D-05. It= 16 PL= 0.223D-04 DiagD=F ESCF= -1.373773 Diff=-0.363D-07 RMSDP= 0.320D-05. It= 17 PL= 0.504D-05 DiagD=F ESCF= -1.373772 Diff= 0.764D-07 RMSDP= 0.243D-05. It= 18 PL= 0.413D-05 DiagD=F ESCF= -1.373773 Diff=-0.923D-07 RMSDP= 0.864D-05. It= 19 PL= 0.814D-06 DiagD=F ESCF= -1.373773 Diff=-0.645D-06 RMSDP= 0.245D-06. It= 20 PL= 0.448D-06 DiagD=F ESCF= -1.373773 Diff= 0.521D-06 RMSDP= 0.189D-06. It= 21 PL= 0.256D-06 DiagD=F ESCF= -1.373773 Diff=-0.513D-09 RMSDP= 0.243D-06. It= 22 PL= 0.207D-06 DiagD=F ESCF= -1.373773 Diff=-0.662D-09 RMSDP= 0.790D-07. Energy= -0.050486206233 NIter= 23. Dipole moment= -2.077343 -0.019234 -0.699780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289549 -0.000159082 -0.000095322 2 6 0.000080619 -0.000066287 0.000037571 3 6 -0.000020348 0.000068256 -0.000061037 4 6 0.000038907 -0.000149429 0.000054955 5 6 -0.000044297 0.000256378 0.000054103 6 6 -0.000084956 -0.000054375 0.000029473 7 1 0.000018620 -0.000041454 0.000006850 8 1 -0.000003609 -0.000007006 0.000000464 9 1 -0.000024627 0.000020588 -0.000006521 10 1 -0.000002140 -0.000007059 0.000008848 11 1 0.000022217 -0.000138643 0.000077364 12 1 0.000110169 -0.000003388 0.000033387 13 1 0.000030658 -0.000002167 -0.000008334 14 1 0.000025830 -0.000040627 0.000049077 15 6 0.000020974 -0.000085940 -0.000108631 16 6 -0.000301896 -0.000016144 0.000117672 17 6 -0.000069376 0.000219924 -0.000091596 18 1 -0.000013326 0.000031880 0.000048342 19 6 -0.000120478 0.000078596 -0.000016695 20 1 0.000099584 -0.000027604 0.000020441 21 8 -0.000004235 0.000029816 0.000007340 22 8 -0.000021890 0.000119283 -0.000087591 23 8 -0.000025948 -0.000025518 -0.000070158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301896 RMS 0.000089084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000527577 RMS 0.000112918 Search for a saddle point. Step number 14 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.03666 0.00499 0.00686 0.01102 0.01487 Eigenvalues --- 0.01573 0.01905 0.01936 0.02414 0.02643 Eigenvalues --- 0.02864 0.02982 0.03340 0.03630 0.04055 Eigenvalues --- 0.04483 0.04854 0.05146 0.05863 0.07998 Eigenvalues --- 0.08179 0.08373 0.08693 0.09015 0.10018 Eigenvalues --- 0.10800 0.11327 0.11507 0.11800 0.12943 Eigenvalues --- 0.13344 0.15237 0.17357 0.17545 0.18474 Eigenvalues --- 0.21460 0.22323 0.25163 0.29401 0.29603 Eigenvalues --- 0.30991 0.31896 0.32436 0.32717 0.33086 Eigenvalues --- 0.35693 0.35849 0.36127 0.36848 0.38226 Eigenvalues --- 0.40544 0.41705 0.42994 0.45827 0.46852 Eigenvalues --- 0.49348 0.52926 0.54907 0.68911 0.69521 Eigenvalues --- 0.77559 1.14586 1.187411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06492 -0.07051 0.00350 0.14472 -0.06395 R6 R7 R8 R9 R10 1 -0.06886 0.00283 0.12422 -0.04307 -0.01897 R11 R12 R13 R14 R15 1 -0.01877 0.39601 0.16004 0.00580 0.00197 R16 R17 R18 R19 R20 1 0.00003 -0.02047 0.00035 0.00255 -0.00765 R21 R22 R23 R24 R25 1 0.47468 0.17757 0.20590 0.07655 0.07914 R26 R27 R28 R29 R30 1 -0.03889 -0.07907 -0.00417 -0.02125 -0.01122 R31 R32 R33 R34 R35 1 -0.02425 0.00122 0.00163 0.00765 0.00214 A1 A2 A3 A4 A5 1 0.03029 -0.03438 0.00600 0.02226 -0.03170 A6 A7 A8 A9 A10 1 0.01012 0.02448 0.02105 0.02718 0.02526 A11 A12 A13 A14 A15 1 -0.01092 -0.01356 -0.00896 -0.00232 0.00940 A16 A17 A18 A19 A20 1 0.02563 0.00057 -0.01259 -0.01269 -0.01218 A21 A22 A23 A24 A25 1 0.00997 0.02431 0.02158 0.02180 0.01334 A26 A27 A28 A29 A30 1 0.05794 0.01644 0.01663 0.05747 0.02673 A31 A32 A33 A34 A35 1 -0.01103 0.00608 0.00494 -0.01174 0.01817 A36 A37 D1 D2 D3 1 -0.00645 -0.00638 -0.00578 -0.01140 0.00777 D4 D5 D6 D7 D8 1 0.00215 0.14984 -0.04490 0.14026 -0.05448 D9 D10 D11 D12 D13 1 -0.13881 0.07111 -0.13738 0.07254 0.13361 D14 D15 D16 D17 D18 1 0.13050 0.12852 -0.06551 -0.06861 -0.07060 D19 D20 D21 D22 D23 1 0.00299 0.00040 -0.00467 0.00675 0.00415 D24 D25 D26 D27 D28 1 -0.00091 0.00190 -0.00070 -0.00576 -0.14315 D29 D30 D31 D32 D33 1 0.04289 -0.13330 0.05274 -0.13483 0.05121 D34 D35 D36 D37 D38 1 -0.01181 0.19525 -0.18962 0.01744 -0.01937 D39 D40 D41 D42 D43 1 -0.01748 0.16104 0.16293 0.03929 0.02804 D44 D45 D46 D47 D48 1 -0.16488 -0.17612 0.04418 0.04270 -0.05146 D49 1 -0.04265 RFO step: Lambda0=7.045188544D-09 Lambda=-1.37245427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00541705 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00002 0.00000 0.00010 0.00010 2.63960 R2 2.63510 -0.00002 0.00000 -0.00001 -0.00001 2.63510 R3 2.07768 -0.00001 0.00000 -0.00001 -0.00001 2.07767 R4 4.99555 -0.00053 0.00000 -0.00514 -0.00514 4.99040 R5 5.01302 -0.00013 0.00000 -0.00680 -0.00680 5.00622 R6 2.63528 -0.00001 0.00000 -0.00007 -0.00007 2.63522 R7 2.07772 0.00000 0.00000 -0.00003 -0.00003 2.07769 R8 4.97557 -0.00018 0.00000 0.00126 0.00126 4.97683 R9 4.98170 0.00016 0.00000 0.00614 0.00614 4.98784 R10 2.81562 0.00001 0.00000 -0.00010 -0.00010 2.81551 R11 2.08298 -0.00009 0.00000 -0.00002 -0.00002 2.08296 R12 4.09913 0.00010 0.00000 -0.00024 -0.00025 4.09888 R13 4.58483 -0.00005 0.00000 -0.00180 -0.00180 4.58303 R14 2.87626 0.00003 0.00000 0.00003 0.00003 2.87629 R15 2.12808 0.00000 0.00000 0.00001 0.00001 2.12809 R16 2.12383 0.00001 0.00000 0.00013 0.00013 2.12395 R17 2.81452 0.00025 0.00000 0.00022 0.00022 2.81473 R18 2.12373 0.00015 0.00000 -0.00008 -0.00008 2.12365 R19 2.12829 0.00000 0.00000 0.00004 0.00004 2.12833 R20 2.08292 -0.00004 0.00000 -0.00013 -0.00013 2.08280 R21 4.10648 -0.00022 0.00000 -0.00028 -0.00028 4.10620 R22 4.56857 0.00051 0.00000 0.00414 0.00414 4.57271 R23 4.83414 0.00015 0.00000 -0.00187 -0.00187 4.83227 R24 4.58382 -0.00033 0.00000 -0.00792 -0.00792 4.57590 R25 4.56323 -0.00005 0.00000 0.01670 0.01670 4.57993 R26 5.05885 0.00013 0.00000 0.03055 0.03055 5.08940 R27 2.66483 -0.00010 0.00000 -0.00017 -0.00017 2.66466 R28 2.81243 -0.00013 0.00000 -0.00003 -0.00003 2.81239 R29 2.06467 0.00002 0.00000 0.00004 0.00004 2.06471 R30 2.81242 -0.00021 0.00000 -0.00020 -0.00020 2.81222 R31 2.06486 -0.00027 0.00000 -0.00008 -0.00008 2.06478 R32 2.66349 0.00000 0.00000 0.00013 0.00013 2.66361 R33 2.30639 -0.00009 0.00000 0.00000 0.00000 2.30639 R34 2.66409 -0.00006 0.00000 -0.00002 -0.00002 2.66407 R35 2.30636 -0.00001 0.00000 0.00000 0.00000 2.30637 A1 2.06142 -0.00007 0.00000 -0.00012 -0.00012 2.06130 A2 2.10137 0.00003 0.00000 -0.00003 -0.00003 2.10134 A3 2.10800 0.00002 0.00000 0.00003 0.00003 2.10803 A4 2.06158 0.00003 0.00000 -0.00021 -0.00021 2.06137 A5 2.10133 -0.00003 0.00000 0.00001 0.00001 2.10134 A6 2.10767 0.00000 0.00000 0.00007 0.00007 2.10774 A7 2.08859 0.00008 0.00000 0.00004 0.00004 2.08863 A8 2.10314 -0.00008 0.00000 0.00007 0.00007 2.10321 A9 2.02199 -0.00001 0.00000 0.00003 0.00003 2.02202 A10 1.98175 -0.00011 0.00000 -0.00037 -0.00037 1.98138 A11 1.87297 0.00002 0.00000 0.00006 0.00006 1.87303 A12 1.92419 0.00008 0.00000 0.00027 0.00027 1.92446 A13 1.90512 0.00006 0.00000 -0.00009 -0.00009 1.90503 A14 1.91951 0.00003 0.00000 0.00037 0.00038 1.91988 A15 1.85537 -0.00008 0.00000 -0.00027 -0.00027 1.85510 A16 1.98087 0.00001 0.00000 0.00006 0.00006 1.98094 A17 1.92134 -0.00007 0.00000 -0.00026 -0.00025 1.92108 A18 1.90473 0.00005 0.00000 -0.00007 -0.00007 1.90466 A19 1.92403 0.00004 0.00000 0.00084 0.00084 1.92486 A20 1.87293 -0.00002 0.00000 -0.00047 -0.00046 1.87246 A21 1.85497 0.00000 0.00000 -0.00014 -0.00014 1.85483 A22 2.08896 -0.00003 0.00000 -0.00066 -0.00066 2.08831 A23 2.10233 0.00002 0.00000 0.00057 0.00057 2.10291 A24 2.02252 -0.00001 0.00000 0.00028 0.00027 2.02279 A25 1.86793 -0.00012 0.00000 -0.00026 -0.00027 1.86766 A26 2.19801 0.00004 0.00000 0.00043 0.00043 2.19844 A27 2.10093 0.00012 0.00000 0.00000 0.00000 2.10093 A28 1.86655 0.00015 0.00000 0.00035 0.00034 1.86689 A29 2.19846 0.00012 0.00000 0.00053 0.00053 2.19899 A30 2.10165 -0.00014 0.00000 -0.00023 -0.00023 2.10143 A31 1.90290 0.00007 0.00000 0.00014 0.00014 1.90304 A32 2.35344 -0.00002 0.00000 0.00001 0.00001 2.35345 A33 2.02684 -0.00005 0.00000 -0.00015 -0.00015 2.02668 A34 1.90363 -0.00004 0.00000 -0.00013 -0.00014 1.90349 A35 2.35408 -0.00004 0.00000 -0.00023 -0.00023 2.35385 A36 2.02547 0.00008 0.00000 0.00036 0.00036 2.02583 A37 1.88360 -0.00005 0.00000 -0.00009 -0.00009 1.88351 D1 -0.00145 0.00011 0.00000 -0.00043 -0.00043 -0.00188 D2 -2.97437 0.00011 0.00000 0.00036 0.00036 -2.97401 D3 2.97295 -0.00002 0.00000 -0.00126 -0.00126 2.97169 D4 0.00002 -0.00002 0.00000 -0.00046 -0.00046 -0.00044 D5 -0.60009 -0.00013 0.00000 -0.00112 -0.00112 -0.60121 D6 2.94897 -0.00009 0.00000 -0.00172 -0.00171 2.94726 D7 2.70936 0.00000 0.00000 -0.00029 -0.00028 2.70907 D8 -0.02476 0.00004 0.00000 -0.00088 -0.00088 -0.02564 D9 0.60012 0.00005 0.00000 0.00119 0.00119 0.60132 D10 -2.94933 0.00004 0.00000 0.00160 0.00160 -2.94773 D11 -2.71078 0.00005 0.00000 0.00039 0.00039 -2.71039 D12 0.02295 0.00004 0.00000 0.00079 0.00079 0.02374 D13 -0.57200 -0.00007 0.00000 0.00001 0.00001 -0.57200 D14 1.53485 -0.00005 0.00000 -0.00029 -0.00029 1.53456 D15 -2.73479 -0.00009 0.00000 -0.00043 -0.00043 -2.73522 D16 2.95913 -0.00004 0.00000 -0.00039 -0.00039 2.95874 D17 -1.21720 -0.00002 0.00000 -0.00069 -0.00069 -1.21789 D18 0.79634 -0.00007 0.00000 -0.00083 -0.00083 0.79551 D19 -0.00306 0.00001 0.00000 -0.00164 -0.00164 -0.00470 D20 -2.16895 0.00001 0.00000 -0.00259 -0.00258 -2.17154 D21 2.08470 0.00002 0.00000 -0.00223 -0.00223 2.08246 D22 -2.09171 0.00001 0.00000 -0.00141 -0.00141 -2.09313 D23 2.02559 0.00001 0.00000 -0.00236 -0.00236 2.02322 D24 -0.00395 0.00002 0.00000 -0.00201 -0.00201 -0.00596 D25 2.16227 0.00006 0.00000 -0.00125 -0.00126 2.16101 D26 -0.00362 0.00005 0.00000 -0.00221 -0.00221 -0.00583 D27 -2.03316 0.00007 0.00000 -0.00185 -0.00185 -2.03501 D28 0.57655 0.00009 0.00000 0.00222 0.00222 0.57877 D29 -2.95451 0.00006 0.00000 0.00287 0.00287 -2.95164 D30 2.74098 0.00003 0.00000 0.00258 0.00258 2.74356 D31 -0.79009 -0.00001 0.00000 0.00323 0.00323 -0.78686 D32 -1.52924 0.00004 0.00000 0.00259 0.00259 -1.52665 D33 1.22288 0.00000 0.00000 0.00324 0.00324 1.22612 D34 -0.00575 -0.00007 0.00000 0.00326 0.00326 -0.00249 D35 2.63037 0.00014 0.00000 0.00446 0.00446 2.63483 D36 -2.64215 -0.00017 0.00000 0.00296 0.00296 -2.63918 D37 -0.00602 0.00005 0.00000 0.00417 0.00417 -0.00186 D38 0.01483 0.00005 0.00000 -0.00216 -0.00216 0.01267 D39 -3.12217 -0.00009 0.00000 -0.00269 -0.00269 -3.12487 D40 2.68494 0.00012 0.00000 -0.00173 -0.00173 2.68321 D41 -0.45206 -0.00002 0.00000 -0.00226 -0.00226 -0.45433 D42 -0.00510 0.00007 0.00000 -0.00335 -0.00335 -0.00845 D43 3.13327 0.00017 0.00000 -0.00528 -0.00528 3.12799 D44 -2.67491 -0.00021 0.00000 -0.00472 -0.00472 -2.67963 D45 0.46346 -0.00011 0.00000 -0.00666 -0.00666 0.45680 D46 -0.01800 -0.00001 0.00000 0.00006 0.00006 -0.01794 D47 3.11997 0.00010 0.00000 0.00048 0.00048 3.12045 D48 0.01440 -0.00004 0.00000 0.00198 0.00198 0.01638 D49 -3.12465 -0.00012 0.00000 0.00351 0.00351 -3.12114 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.019560 0.001800 NO RMS Displacement 0.005425 0.001200 NO Predicted change in Energy=-6.870201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112151 0.213397 0.009211 2 6 0 -0.109094 0.220463 1.406004 3 6 0 1.121374 0.174165 2.060547 4 6 0 2.302123 0.856397 1.460370 5 6 0 2.296970 0.853080 -0.061684 6 6 0 1.115522 0.162767 -0.650105 7 1 0 -1.053735 0.088071 -0.544432 8 1 0 -1.048304 0.101174 1.965004 9 1 0 1.170818 -0.005347 3.146960 10 1 0 2.296575 1.920997 1.827498 11 1 0 3.253576 0.396066 1.842591 12 1 0 3.247933 0.396880 -0.449560 13 1 0 2.282575 1.916269 -0.433024 14 1 0 1.160320 -0.028090 -1.734698 15 6 0 1.501079 -1.863544 1.421585 16 6 0 1.512492 -1.868522 0.011563 17 6 0 2.913826 -2.001298 1.868876 18 1 0 0.683736 -2.211253 2.057835 19 6 0 2.932868 -2.005836 -0.410697 20 1 0 0.706488 -2.222142 -0.635862 21 8 0 3.750064 -2.069700 0.736275 22 8 0 3.470806 -2.067669 2.952833 23 8 0 3.508987 -2.075839 -1.484358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396814 0.000000 3 C 2.393971 1.394497 0.000000 4 C 2.889295 2.494260 1.489906 0.000000 5 C 2.493608 2.888504 2.519289 1.522067 0.000000 6 C 1.394433 2.393866 2.710682 2.518580 1.489493 7 H 1.099458 2.171192 3.394764 3.983884 3.470664 8 H 2.171198 1.099466 2.173007 3.471365 3.982924 9 H 3.396958 2.172577 1.102254 2.206137 3.507209 10 H 3.467568 2.976024 2.118215 1.126139 2.170128 11 H 3.837025 3.395437 2.154769 1.123948 2.179500 12 H 3.396218 3.839775 3.297346 2.180263 1.123787 13 H 2.971541 3.460905 3.255950 2.169943 1.126264 14 H 2.172261 3.396645 3.800830 3.506350 2.206221 15 C 2.985129 2.633626 2.169034 2.835710 3.195869 16 C 2.640806 2.989626 2.919568 3.185552 2.833353 17 C 4.185662 3.780015 2.825289 2.950843 3.500721 18 H 3.272494 2.639451 2.425232 3.519462 4.060175 19 C 3.791234 4.184536 3.760447 3.477227 2.949505 20 H 2.649177 3.286443 3.631121 4.051868 3.509459 21 O 4.545092 4.537233 3.701167 3.344083 3.360189 22 O 5.167760 4.521494 3.367762 3.484742 4.358438 23 O 4.536958 5.168917 4.830069 4.327350 3.474414 6 7 8 9 10 6 C 0.000000 7 H 2.173114 0.000000 8 H 3.394809 2.509476 0.000000 9 H 3.801187 4.310886 2.516519 0.000000 10 H 3.259567 4.495581 3.810365 2.592125 0.000000 11 H 3.292299 4.934133 4.313713 2.490059 1.800415 12 H 2.154577 4.313782 4.937126 4.172667 2.900519 13 H 2.117523 3.806006 4.487746 4.212469 2.260570 14 H 1.102169 2.516399 4.310745 4.881723 4.216546 15 C 2.923438 3.768435 3.264166 2.557125 3.888487 16 C 2.172908 3.274586 3.775356 3.663179 4.274677 17 C 3.776551 5.092255 4.486436 2.942006 3.970782 18 H 3.627030 3.882974 2.890657 2.507880 4.441824 19 C 2.839525 4.505034 5.092463 4.445639 4.564472 20 H 2.419773 2.905827 3.904049 4.409028 5.075640 21 O 3.721125 5.419656 5.408032 4.089679 4.385096 22 O 4.848027 6.111427 5.109016 3.095287 4.307511 23 O 3.381717 5.136575 6.116076 5.585972 5.330388 11 12 13 14 15 11 H 0.000000 12 H 2.292157 0.000000 13 H 2.903839 1.800204 0.000000 14 H 4.166368 2.488033 2.595061 0.000000 15 C 2.890386 3.414996 4.282207 3.667033 0.000000 16 C 3.392992 2.890750 3.887844 2.561376 1.410076 17 C 2.421461 3.352317 4.587434 4.466999 1.488254 18 H 3.667222 4.434466 5.079085 4.401890 1.092596 19 C 3.308972 2.423597 3.975712 2.967555 2.329704 20 H 4.414227 3.654165 4.433016 2.495449 2.234514 21 O 2.747806 2.782509 4.405534 4.120759 2.360103 22 O 2.711054 4.207130 5.361686 5.609918 2.503240 23 O 4.152607 2.693194 4.306544 3.126050 3.538540 16 17 18 19 20 16 C 0.000000 17 C 2.330446 0.000000 18 H 2.234173 2.247908 0.000000 19 C 1.488162 2.279658 3.345810 0.000000 20 H 1.092634 3.345868 2.693816 2.248167 0.000000 21 O 2.360595 1.409524 3.341995 1.409764 3.342058 22 O 3.539169 1.220489 2.930767 3.406837 4.532554 23 O 2.503348 3.406458 4.532937 1.220476 2.931783 21 22 23 21 O 0.000000 22 O 2.234081 0.000000 23 O 2.233689 4.437363 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 -2.315096 0.675160 -0.673480 2 6 0 -2.300546 -0.721489 -0.657722 3 6 0 -1.357580 -1.359650 0.147379 4 6 0 -0.960951 -0.746662 1.446128 5 6 0 -0.981119 0.775195 1.430939 6 6 0 -1.387328 1.350715 0.118552 7 1 0 -2.928216 1.216881 -1.407939 8 1 0 -2.902398 -1.292299 -1.379370 9 1 0 -1.186135 -2.444624 0.055711 10 1 0 -1.683094 -1.117921 2.226427 11 1 0 0.054812 -1.114596 1.756144 12 1 0 0.022053 1.177263 1.738972 13 1 0 -1.717841 1.142224 2.199705 14 1 0 -1.238174 2.436528 0.002197 15 6 0 0.296443 -0.707934 -1.095272 16 6 0 0.290939 0.702125 -1.099757 17 6 0 1.432791 -1.136121 -0.234882 18 1 0 -0.059944 -1.353511 -1.901488 19 6 0 1.421944 1.143507 -0.239155 20 1 0 -0.068826 1.340275 -1.910424 21 8 0 2.079397 0.007608 0.275552 22 8 0 1.900097 -2.212414 0.100990 23 8 0 1.879354 2.224895 0.093919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204312 0.8789413 0.6742340 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 424.5730321602 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= 12.520903 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389726 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276570 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= -1.411596 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.373533 Diff= 0.381D-01 RMSDP= 0.119D-03. It= 6 PL= 0.660D-03 DiagD=F ESCF= -1.373891 Diff=-0.359D-03 RMSDP= 0.116D-03. It= 7 PL= 0.616D-04 DiagD=F ESCF= -1.374104 Diff=-0.212D-03 RMSDP= 0.156D-04. It= 8 PL= 0.252D-04 DiagD=F ESCF= -1.374010 Diff= 0.932D-04 RMSDP= 0.112D-04. It= 9 PL= 0.185D-04 DiagD=F ESCF= -1.374012 Diff=-0.199D-05 RMSDP= 0.168D-04. It= 10 PL= 0.856D-05 DiagD=F ESCF= -1.374016 Diff=-0.317D-05 RMSDP= 0.423D-05. It= 11 PL= 0.782D-05 DiagD=F ESCF= -1.374015 Diff= 0.100D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.571D-05 DiagD=F ESCF= -1.374015 Diff=-0.161D-06 RMSDP= 0.905D-05. It= 13 PL= 0.235D-04 DiagD=F ESCF= -1.374015 Diff=-0.590D-07 RMSDP= 0.364D-05. It= 14 PL= 0.596D-05 DiagD=F ESCF= -1.374015 Diff= 0.121D-06 RMSDP= 0.276D-05. It= 15 PL= 0.469D-05 DiagD=F ESCF= -1.374015 Diff=-0.119D-06 RMSDP= 0.913D-05. It= 16 PL= 0.735D-06 DiagD=F ESCF= -1.374015 Diff=-0.732D-06 RMSDP= 0.127D-06. It= 17 PL= 0.394D-06 DiagD=F ESCF= -1.374015 Diff= 0.571D-06 RMSDP= 0.929D-07. Energy= -0.050495107289 NIter= 18. Dipole moment= -2.076653 -0.010212 -0.699811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189332 -0.000125941 -0.000045742 2 6 0.000051785 -0.000100337 -0.000033874 3 6 0.000007848 0.000085146 0.000025293 4 6 0.000031135 -0.000120829 0.000028442 5 6 -0.000015994 0.000162581 0.000022184 6 6 -0.000060218 -0.000067653 0.000034375 7 1 0.000010911 -0.000021770 0.000004547 8 1 -0.000009255 0.000002315 0.000000522 9 1 -0.000033290 0.000064251 0.000013010 10 1 -0.000007699 -0.000004959 0.000009810 11 1 -0.000012382 -0.000099369 0.000047027 12 1 0.000048489 -0.000168621 0.000014269 13 1 0.000030986 -0.000003394 -0.000013106 14 1 0.000000582 0.000034282 -0.000005219 15 6 0.000039041 -0.000060406 -0.000046320 16 6 -0.000200702 0.000060288 0.000050590 17 6 -0.000025968 0.000100137 -0.000088869 18 1 -0.000017235 0.000042953 0.000013241 19 6 -0.000073077 0.000065193 0.000000482 20 1 0.000062273 -0.000036504 0.000040342 21 8 -0.000009411 0.000020435 0.000002276 22 8 -0.000002155 0.000083412 -0.000050164 23 8 -0.000004996 0.000088789 -0.000023115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200702 RMS 0.000064833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327280 RMS 0.000072168 Search for a saddle point. Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.03666 0.00506 0.00683 0.01087 0.01424 Eigenvalues --- 0.01562 0.01918 0.01929 0.02419 0.02593 Eigenvalues --- 0.02725 0.02979 0.03331 0.03630 0.04012 Eigenvalues --- 0.04463 0.04850 0.05143 0.05813 0.07990 Eigenvalues --- 0.08178 0.08373 0.08690 0.09015 0.10014 Eigenvalues --- 0.10796 0.11327 0.11505 0.11800 0.12944 Eigenvalues --- 0.13322 0.15236 0.17361 0.17543 0.18474 Eigenvalues --- 0.21452 0.22309 0.25037 0.29400 0.29588 Eigenvalues --- 0.30966 0.31897 0.32407 0.32707 0.33084 Eigenvalues --- 0.35693 0.35848 0.36126 0.36848 0.38196 Eigenvalues --- 0.40525 0.41689 0.42995 0.45829 0.46851 Eigenvalues --- 0.49297 0.52809 0.54676 0.68915 0.69453 Eigenvalues --- 0.77394 1.14580 1.187311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06490 -0.07054 0.00349 0.14383 -0.06456 R6 R7 R8 R9 R10 1 -0.06890 0.00283 0.12454 -0.04185 -0.01903 R11 R12 R13 R14 R15 1 -0.01879 0.39637 0.15996 0.00582 0.00198 R16 R17 R18 R19 R20 1 0.00005 -0.02030 0.00045 0.00253 -0.00768 R21 R22 R23 R24 R25 1 0.47457 0.17886 0.20602 0.07534 0.08157 R26 R27 R28 R29 R30 1 -0.03412 -0.07907 -0.00426 -0.02123 -0.01121 R31 R32 R33 R34 R35 1 -0.02429 0.00120 0.00162 0.00761 0.00212 A1 A2 A3 A4 A5 1 0.03035 -0.03443 0.00597 0.02228 -0.03173 A6 A7 A8 A9 A10 1 0.01011 0.02452 0.02098 0.02715 0.02524 A11 A12 A13 A14 A15 1 -0.01098 -0.01349 -0.00897 -0.00225 0.00933 A16 A17 A18 A19 A20 1 0.02567 0.00049 -0.01255 -0.01267 -0.01221 A21 A22 A23 A24 A25 1 0.00996 0.02422 0.02162 0.02172 0.01334 A26 A27 A28 A29 A30 1 0.05805 0.01638 0.01664 0.05751 0.02634 A31 A32 A33 A34 A35 1 -0.01098 0.00609 0.00488 -0.01168 0.01804 A36 A37 D1 D2 D3 1 -0.00640 -0.00640 -0.00577 -0.01127 0.00754 D4 D5 D6 D7 D8 1 0.00204 0.14946 -0.04514 0.14015 -0.05445 D9 D10 D11 D12 D13 1 -0.13864 0.07135 -0.13735 0.07263 0.13359 D14 D15 D16 D17 D18 1 0.13041 0.12835 -0.06559 -0.06876 -0.07082 D19 D20 D21 D22 D23 1 0.00268 0.00006 -0.00497 0.00653 0.00391 D24 D25 D26 D27 D28 1 -0.00112 0.00174 -0.00088 -0.00591 -0.14266 D29 D30 D31 D32 D33 1 0.04323 -0.13284 0.05306 -0.13440 0.05150 D34 D35 D36 D37 D38 1 -0.01119 0.19580 -0.18922 0.01776 -0.01985 D39 D40 D41 D42 D43 1 -0.01818 0.16077 0.16245 0.03876 0.02745 D44 D45 D46 D47 D48 1 -0.16534 -0.17665 0.04431 0.04300 -0.05127 D49 1 -0.04243 RFO step: Lambda0=3.976721445D-09 Lambda=-4.29780240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296155 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63960 -0.00003 0.00000 -0.00007 -0.00007 2.63953 R2 2.63510 -0.00002 0.00000 -0.00010 -0.00010 2.63500 R3 2.07767 -0.00001 0.00000 0.00000 0.00000 2.07768 R4 4.99040 -0.00033 0.00000 -0.00478 -0.00478 4.98562 R5 5.00622 -0.00012 0.00000 -0.00617 -0.00617 5.00005 R6 2.63522 0.00000 0.00000 -0.00002 -0.00002 2.63520 R7 2.07769 0.00001 0.00000 0.00002 0.00002 2.07771 R8 4.97683 -0.00007 0.00000 -0.00102 -0.00103 4.97581 R9 4.98784 0.00012 0.00000 0.00132 0.00132 4.98916 R10 2.81551 -0.00002 0.00000 -0.00010 -0.00010 2.81542 R11 2.08296 -0.00007 0.00000 -0.00006 -0.00006 2.08290 R12 4.09888 0.00008 0.00000 -0.00055 -0.00055 4.09833 R13 4.58303 -0.00007 0.00000 -0.00168 -0.00168 4.58134 R14 2.87629 0.00003 0.00000 -0.00002 -0.00002 2.87627 R15 2.12809 0.00000 0.00000 -0.00001 -0.00001 2.12809 R16 2.12395 -0.00002 0.00000 0.00008 0.00008 2.12404 R17 2.81473 0.00016 0.00000 0.00015 0.00015 2.81489 R18 2.12365 0.00008 0.00000 0.00010 0.00010 2.12375 R19 2.12833 0.00000 0.00000 -0.00005 -0.00005 2.12828 R20 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 R21 4.10620 -0.00014 0.00000 -0.00082 -0.00082 4.10538 R22 4.57271 0.00031 0.00000 0.00154 0.00154 4.57425 R23 4.83227 0.00013 0.00000 -0.00026 -0.00026 4.83201 R24 4.57590 -0.00023 0.00000 -0.00728 -0.00728 4.56862 R25 4.57993 -0.00012 0.00000 0.00451 0.00451 4.58445 R26 5.08940 0.00002 0.00000 0.01076 0.01076 5.10016 R27 2.66466 -0.00005 0.00000 0.00003 0.00003 2.66469 R28 2.81239 -0.00005 0.00000 -0.00009 -0.00009 2.81230 R29 2.06471 0.00001 0.00000 -0.00004 -0.00004 2.06467 R30 2.81222 -0.00012 0.00000 -0.00009 -0.00009 2.81213 R31 2.06478 -0.00017 0.00000 -0.00007 -0.00007 2.06471 R32 2.66361 -0.00001 0.00000 0.00007 0.00007 2.66368 R33 2.30639 -0.00005 0.00000 0.00002 0.00002 2.30641 R34 2.66407 -0.00005 0.00000 -0.00003 -0.00003 2.66404 R35 2.30637 0.00000 0.00000 0.00003 0.00003 2.30639 A1 2.06130 -0.00005 0.00000 0.00000 0.00000 2.06130 A2 2.10134 0.00002 0.00000 -0.00002 -0.00002 2.10132 A3 2.10803 0.00001 0.00000 -0.00002 -0.00002 2.10801 A4 2.06137 0.00005 0.00000 0.00013 0.00013 2.06150 A5 2.10134 -0.00003 0.00000 -0.00008 -0.00008 2.10126 A6 2.10774 -0.00001 0.00000 -0.00004 -0.00004 2.10771 A7 2.08863 0.00005 0.00000 0.00027 0.00027 2.08890 A8 2.10321 -0.00005 0.00000 -0.00006 -0.00006 2.10316 A9 2.02202 0.00001 0.00000 0.00004 0.00004 2.02205 A10 1.98138 -0.00006 0.00000 -0.00002 -0.00002 1.98136 A11 1.87303 0.00002 0.00000 0.00010 0.00010 1.87313 A12 1.92446 0.00003 0.00000 -0.00014 -0.00014 1.92432 A13 1.90503 0.00002 0.00000 0.00006 0.00006 1.90509 A14 1.91988 0.00004 0.00000 0.00004 0.00004 1.91992 A15 1.85510 -0.00005 0.00000 -0.00003 -0.00003 1.85507 A16 1.98094 0.00001 0.00000 0.00009 0.00009 1.98103 A17 1.92108 -0.00004 0.00000 -0.00031 -0.00031 1.92077 A18 1.90466 0.00002 0.00000 0.00018 0.00018 1.90484 A19 1.92486 0.00002 0.00000 -0.00007 -0.00007 1.92480 A20 1.87246 -0.00002 0.00000 0.00003 0.00003 1.87249 A21 1.85483 0.00001 0.00000 0.00008 0.00008 1.85491 A22 2.08831 -0.00002 0.00000 0.00003 0.00003 2.08833 A23 2.10291 0.00002 0.00000 0.00015 0.00015 2.10306 A24 2.02279 -0.00001 0.00000 -0.00009 -0.00009 2.02271 A25 1.86766 -0.00010 0.00000 -0.00015 -0.00015 1.86751 A26 2.19844 0.00001 0.00000 0.00023 0.00023 2.19867 A27 2.10093 0.00010 0.00000 0.00015 0.00016 2.10108 A28 1.86689 0.00010 0.00000 0.00016 0.00016 1.86705 A29 2.19899 0.00007 0.00000 0.00005 0.00005 2.19905 A30 2.10143 -0.00010 0.00000 0.00012 0.00012 2.10155 A31 1.90304 0.00005 0.00000 0.00010 0.00010 1.90314 A32 2.35345 -0.00001 0.00000 0.00006 0.00006 2.35351 A33 2.02668 -0.00004 0.00000 -0.00016 -0.00016 2.02653 A34 1.90349 -0.00003 0.00000 -0.00008 -0.00008 1.90341 A35 2.35385 -0.00001 0.00000 -0.00012 -0.00012 2.35373 A36 2.02583 0.00004 0.00000 0.00020 0.00020 2.02603 A37 1.88351 -0.00003 0.00000 -0.00003 -0.00003 1.88349 D1 -0.00188 0.00010 0.00000 -0.00009 -0.00009 -0.00197 D2 -2.97401 0.00006 0.00000 -0.00018 -0.00018 -2.97418 D3 2.97169 0.00002 0.00000 -0.00035 -0.00035 2.97134 D4 -0.00044 -0.00002 0.00000 -0.00043 -0.00043 -0.00087 D5 -0.60121 -0.00007 0.00000 0.00037 0.00037 -0.60084 D6 2.94726 -0.00003 0.00000 0.00012 0.00012 2.94738 D7 2.70907 0.00000 0.00000 0.00063 0.00063 2.70971 D8 -0.02564 0.00004 0.00000 0.00038 0.00038 -0.02526 D9 0.60132 -0.00001 0.00000 -0.00055 -0.00055 0.60077 D10 -2.94773 -0.00001 0.00000 0.00015 0.00015 -2.94758 D11 -2.71039 0.00002 0.00000 -0.00046 -0.00047 -2.71086 D12 0.02374 0.00003 0.00000 0.00023 0.00023 0.02398 D13 -0.57200 -0.00001 0.00000 0.00102 0.00102 -0.57098 D14 1.53456 -0.00001 0.00000 0.00115 0.00115 1.53571 D15 -2.73522 -0.00004 0.00000 0.00110 0.00110 -2.73412 D16 2.95874 -0.00001 0.00000 0.00038 0.00038 2.95911 D17 -1.21789 -0.00001 0.00000 0.00051 0.00051 -1.21738 D18 0.79551 -0.00004 0.00000 0.00046 0.00046 0.79597 D19 -0.00470 0.00002 0.00000 -0.00075 -0.00075 -0.00545 D20 -2.17154 0.00001 0.00000 -0.00049 -0.00049 -2.17203 D21 2.08246 0.00001 0.00000 -0.00052 -0.00052 2.08194 D22 -2.09313 0.00002 0.00000 -0.00090 -0.00090 -2.09403 D23 2.02322 0.00002 0.00000 -0.00064 -0.00064 2.02258 D24 -0.00596 0.00002 0.00000 -0.00067 -0.00067 -0.00664 D25 2.16101 0.00004 0.00000 -0.00093 -0.00093 2.16009 D26 -0.00583 0.00004 0.00000 -0.00067 -0.00067 -0.00649 D27 -2.03501 0.00004 0.00000 -0.00070 -0.00070 -2.03571 D28 0.57877 0.00003 0.00000 0.00013 0.00013 0.57890 D29 -2.95164 0.00000 0.00000 0.00042 0.00042 -2.95122 D30 2.74356 0.00000 0.00000 -0.00027 -0.00027 2.74329 D31 -0.78686 -0.00003 0.00000 0.00003 0.00003 -0.78683 D32 -1.52665 0.00001 0.00000 -0.00018 -0.00018 -1.52684 D33 1.22612 -0.00002 0.00000 0.00011 0.00011 1.22623 D34 -0.00249 -0.00006 0.00000 0.00180 0.00180 -0.00070 D35 2.63483 0.00006 0.00000 0.00251 0.00251 2.63734 D36 -2.63918 -0.00011 0.00000 0.00131 0.00131 -2.63788 D37 -0.00186 0.00001 0.00000 0.00202 0.00202 0.00016 D38 0.01267 0.00005 0.00000 -0.00135 -0.00135 0.01131 D39 -3.12487 -0.00005 0.00000 -0.00183 -0.00183 -3.12669 D40 2.68321 0.00007 0.00000 -0.00086 -0.00086 2.68234 D41 -0.45433 -0.00004 0.00000 -0.00134 -0.00134 -0.45566 D42 -0.00845 0.00005 0.00000 -0.00169 -0.00169 -0.01014 D43 3.12799 0.00014 0.00000 -0.00177 -0.00177 3.12622 D44 -2.67963 -0.00011 0.00000 -0.00232 -0.00232 -2.68196 D45 0.45680 -0.00003 0.00000 -0.00241 -0.00241 0.45439 D46 -0.01794 -0.00002 0.00000 0.00029 0.00029 -0.01765 D47 3.12045 0.00006 0.00000 0.00066 0.00066 3.12111 D48 0.01638 -0.00002 0.00000 0.00083 0.00083 0.01722 D49 -3.12114 -0.00009 0.00000 0.00090 0.00090 -3.12024 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011217 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-2.146860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110728 0.212479 0.007922 2 6 0 -0.109413 0.219726 1.404682 3 6 0 1.120172 0.174180 2.060915 4 6 0 2.301723 0.856234 1.462246 5 6 0 2.298232 0.853294 -0.059802 6 6 0 1.117746 0.162540 -0.649841 7 1 0 -1.051526 0.086246 -0.546853 8 1 0 -1.049316 0.100075 1.962456 9 1 0 1.168163 -0.005303 3.147365 10 1 0 2.296216 1.920721 1.829692 11 1 0 3.252581 0.395383 1.845447 12 1 0 3.249874 0.397336 -0.446442 13 1 0 2.283967 1.916478 -0.431082 14 1 0 1.164172 -0.028303 -1.734373 15 6 0 1.501490 -1.863015 1.422261 16 6 0 1.510346 -1.869013 0.012210 17 6 0 2.915259 -1.998482 1.866850 18 1 0 0.685768 -2.210927 2.060440 19 6 0 2.929785 -2.007203 -0.412736 20 1 0 0.702836 -2.222166 -0.633528 21 8 0 3.749324 -2.068347 0.732691 22 8 0 3.474680 -2.061733 2.949747 23 8 0 3.503496 -2.079716 -1.487535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396779 0.000000 3 C 2.394026 1.394487 0.000000 4 C 2.889533 2.494400 1.489855 0.000000 5 C 2.493655 2.888403 2.519219 1.522055 0.000000 6 C 1.394380 2.393795 2.710782 2.518715 1.489574 7 H 1.099460 2.171148 3.394769 3.984174 3.470800 8 H 2.171125 1.099475 2.172984 3.471520 3.982831 9 H 3.396924 2.172506 1.102221 2.206090 3.507159 10 H 3.468474 2.976755 2.118243 1.126135 2.170160 11 H 3.836899 3.395310 2.154652 1.123991 2.179550 12 H 3.396213 3.839663 3.297313 2.180061 1.123838 13 H 2.971683 3.460818 3.255775 2.170051 1.126238 14 H 2.172311 3.396645 3.800940 3.506394 2.206239 15 C 2.984506 2.633083 2.168743 2.834835 3.195254 16 C 2.638277 2.987545 2.919600 3.186825 2.834943 17 C 4.183367 3.779244 2.824970 2.947801 3.496475 18 H 3.274161 2.640152 2.424343 3.518043 4.060162 19 C 3.787962 4.183174 3.761925 3.479840 2.950570 20 H 2.645910 3.282816 3.629968 4.052809 3.511823 21 O 4.541745 4.536154 3.702100 3.343795 3.357037 22 O 5.165416 4.520841 3.366458 3.478939 4.351873 23 O 4.533560 5.167733 4.832368 4.331890 3.477590 6 7 8 9 10 6 C 0.000000 7 H 2.173055 0.000000 8 H 3.394725 2.509349 0.000000 9 H 3.801248 4.310760 2.516411 0.000000 10 H 3.260073 4.496737 3.811162 2.591975 0.000000 11 H 3.292141 4.933964 4.313608 2.490048 1.800428 12 H 2.154639 4.313804 4.937022 4.172659 2.900164 13 H 2.117599 3.806398 4.487663 4.212308 2.260811 14 H 1.102173 2.516473 4.310748 4.881793 4.216963 15 C 2.922968 3.767615 3.263763 2.556987 3.887705 16 C 2.172476 3.270898 3.772617 3.663291 4.275853 17 C 3.772904 5.089935 4.486751 2.943607 3.967965 18 H 3.628439 3.884993 2.891513 2.505771 4.440418 19 C 2.836809 4.500151 5.090718 4.448060 4.567109 20 H 2.420587 2.900701 3.898971 4.407512 5.076399 21 O 3.716645 5.415502 5.407524 4.092577 4.384928 22 O 4.843507 6.109548 5.110254 3.096446 4.301540 23 O 3.379534 5.130741 6.114085 5.589210 5.335262 11 12 13 14 15 11 H 0.000000 12 H 2.291891 0.000000 13 H 2.904225 1.800279 0.000000 14 H 4.166061 2.487989 2.595127 0.000000 15 C 2.888904 3.414394 4.281556 3.666646 0.000000 16 C 3.394647 2.893554 3.889079 2.560976 1.410092 17 C 2.417608 3.347122 4.583223 4.462815 1.488205 18 H 3.664369 4.434200 5.079114 4.403785 1.092574 19 C 3.313005 2.425984 3.976517 2.963133 2.329814 20 H 4.415662 3.658442 4.435012 2.497544 2.234526 21 O 2.748625 2.778380 4.402325 4.114753 2.360174 22 O 2.703003 4.199006 5.354807 5.604843 2.503234 23 O 4.159067 2.698886 4.309631 3.121164 3.538630 16 17 18 19 20 16 C 0.000000 17 C 2.330287 0.000000 18 H 2.234297 2.247942 0.000000 19 C 1.488114 2.279649 3.345702 0.000000 20 H 1.092596 3.346154 2.694045 2.248169 0.000000 21 O 2.360477 1.409560 3.341949 1.409747 3.342350 22 O 3.539051 1.220499 2.931068 3.406784 4.533070 23 O 2.503254 3.406541 4.532652 1.220490 2.931436 21 22 23 21 O 0.000000 22 O 2.234012 0.000000 23 O 2.233823 4.437412 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 -2.311521 0.683754 -0.670611 2 6 0 -2.301833 -0.712957 -0.660753 3 6 0 -1.361507 -1.357946 0.141974 4 6 0 -0.962494 -0.751955 1.443216 5 6 0 -0.977927 0.769998 1.434716 6 6 0 -1.381861 1.352704 0.124708 7 1 0 -2.922194 1.230682 -1.403250 8 1 0 -2.905451 -1.278544 -1.385047 9 1 0 -1.193847 -2.443066 0.045557 10 1 0 -1.685360 -1.124447 2.222250 11 1 0 0.052314 -1.124461 1.751049 12 1 0 0.026619 1.167276 1.744668 13 1 0 -1.713554 1.136122 2.204923 14 1 0 -1.228842 2.438495 0.013220 15 6 0 0.294831 -0.706317 -1.097126 16 6 0 0.291634 0.703771 -1.099200 17 6 0 1.429379 -1.137602 -0.235996 18 1 0 -0.061896 -1.350118 -1.904582 19 6 0 1.423704 1.142039 -0.238490 20 1 0 -0.068041 1.343918 -1.908281 21 8 0 2.078255 0.004287 0.275777 22 8 0 1.893719 -2.215142 0.100029 23 8 0 1.883753 2.222256 0.094802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201765 0.8796008 0.6746876 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 424.6259789940 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= 12.518393 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390245 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276727 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.411647 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.373616 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.644D-03 DiagD=F ESCF= -1.373973 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.532D-04 DiagD=F ESCF= -1.374184 Diff=-0.210D-03 RMSDP= 0.154D-04. It= 8 PL= 0.235D-04 DiagD=F ESCF= -1.374091 Diff= 0.924D-04 RMSDP= 0.110D-04. It= 9 PL= 0.174D-04 DiagD=F ESCF= -1.374093 Diff=-0.193D-05 RMSDP= 0.164D-04. It= 10 PL= 0.821D-05 DiagD=F ESCF= -1.374096 Diff=-0.305D-05 RMSDP= 0.420D-05. It= 11 PL= 0.756D-05 DiagD=F ESCF= -1.374095 Diff= 0.951D-06 RMSDP= 0.318D-05. 3-point extrapolation. It= 12 PL= 0.551D-05 DiagD=F ESCF= -1.374096 Diff=-0.158D-06 RMSDP= 0.906D-05. It= 13 PL= 0.229D-04 DiagD=F ESCF= -1.374096 Diff=-0.569D-07 RMSDP= 0.360D-05. It= 14 PL= 0.573D-05 DiagD=F ESCF= -1.374095 Diff= 0.117D-06 RMSDP= 0.273D-05. It= 15 PL= 0.454D-05 DiagD=F ESCF= -1.374096 Diff=-0.116D-06 RMSDP= 0.908D-05. It= 16 PL= 0.721D-06 DiagD=F ESCF= -1.374096 Diff=-0.724D-06 RMSDP= 0.132D-06. It= 17 PL= 0.388D-06 DiagD=F ESCF= -1.374096 Diff= 0.565D-06 RMSDP= 0.968D-07. Energy= -0.050498078612 NIter= 18. Dipole moment= -2.076310 -0.006022 -0.699316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086534 -0.000047395 -0.000014988 2 6 -0.000011441 -0.000031392 -0.000004709 3 6 -0.000003003 0.000045725 -0.000012555 4 6 0.000023431 -0.000065761 0.000023990 5 6 -0.000002357 0.000070189 -0.000004216 6 6 0.000003335 -0.000066925 0.000015840 7 1 0.000004719 -0.000007251 0.000001623 8 1 -0.000004078 0.000002547 0.000002996 9 1 -0.000030070 0.000075860 0.000040107 10 1 -0.000008723 -0.000002551 0.000004785 11 1 -0.000008072 -0.000038650 0.000040962 12 1 0.000017794 -0.000181104 0.000007099 13 1 0.000023596 -0.000002161 -0.000009437 14 1 -0.000005566 0.000039337 -0.000010304 15 6 0.000061172 -0.000027977 -0.000029960 16 6 -0.000124330 0.000049545 0.000010417 17 6 0.000015817 -0.000001129 -0.000062403 18 1 -0.000024757 0.000010903 0.000005719 19 6 -0.000055639 0.000077724 -0.000009475 20 1 0.000051403 -0.000071424 0.000032096 21 8 -0.000006463 0.000006013 -0.000010774 22 8 -0.000000995 0.000055503 -0.000033831 23 8 -0.000002309 0.000110373 0.000017018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181104 RMS 0.000044878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202780 RMS 0.000050645 Search for a saddle point. Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.03668 0.00614 0.00684 0.01060 0.01335 Eigenvalues --- 0.01559 0.01889 0.01952 0.02359 0.02489 Eigenvalues --- 0.02677 0.02985 0.03327 0.03627 0.03954 Eigenvalues --- 0.04456 0.04834 0.05137 0.05761 0.07967 Eigenvalues --- 0.08176 0.08373 0.08679 0.09006 0.10008 Eigenvalues --- 0.10791 0.11327 0.11502 0.11798 0.12937 Eigenvalues --- 0.13312 0.15236 0.17362 0.17534 0.18473 Eigenvalues --- 0.21436 0.22274 0.24937 0.29399 0.29559 Eigenvalues --- 0.30934 0.31897 0.32362 0.32701 0.33083 Eigenvalues --- 0.35692 0.35845 0.36121 0.36847 0.38166 Eigenvalues --- 0.40498 0.41667 0.42995 0.45827 0.46843 Eigenvalues --- 0.49164 0.52648 0.54487 0.68914 0.69359 Eigenvalues --- 0.77251 1.14572 1.187201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06491 -0.07056 0.00348 0.14573 -0.06212 R6 R7 R8 R9 R10 1 -0.06889 0.00283 0.12377 -0.04416 -0.01896 R11 R12 R13 R14 R15 1 -0.01880 0.39604 0.16041 0.00581 0.00197 R16 R17 R18 R19 R20 1 0.00005 -0.02035 0.00055 0.00252 -0.00770 R21 R22 R23 R24 R25 1 0.47479 0.17720 0.20540 0.07877 0.07758 R26 R27 R28 R29 R30 1 -0.04286 -0.07908 -0.00427 -0.02125 -0.01116 R31 R32 R33 R34 R35 1 -0.02426 0.00115 0.00161 0.00763 0.00210 A1 A2 A3 A4 A5 1 0.03034 -0.03443 0.00599 0.02221 -0.03171 A6 A7 A8 A9 A10 1 0.01013 0.02435 0.02100 0.02710 0.02529 A11 A12 A13 A14 A15 1 -0.01105 -0.01344 -0.00892 -0.00240 0.00940 A16 A17 A18 A19 A20 1 0.02556 0.00064 -0.01250 -0.01282 -0.01208 A21 A22 A23 A24 A25 1 0.00990 0.02431 0.02153 0.02170 0.01347 A26 A27 A28 A29 A30 1 0.05801 0.01628 0.01652 0.05752 0.02628 A31 A32 A33 A34 A35 1 -0.01104 0.00606 0.00498 -0.01158 0.01800 A36 A37 D1 D2 D3 1 -0.00646 -0.00640 -0.00584 -0.01116 0.00752 D4 D5 D6 D7 D8 1 0.00221 0.14947 -0.04522 0.14011 -0.05459 D9 D10 D11 D12 D13 1 -0.13847 0.07134 -0.13737 0.07244 0.13321 D14 D15 D16 D17 D18 1 0.13008 0.12810 -0.06582 -0.06895 -0.07093 D19 D20 D21 D22 D23 1 0.00306 0.00061 -0.00446 0.00692 0.00448 D24 D25 D26 D27 D28 1 -0.00059 0.00210 -0.00034 -0.00542 -0.14289 D29 D30 D31 D32 D33 1 0.04306 -0.13307 0.05288 -0.13470 0.05124 D34 D35 D36 D37 D38 1 -0.01224 0.19470 -0.19045 0.01649 -0.01907 D39 D40 D41 D42 D43 1 -0.01705 0.16170 0.16372 0.03978 0.02888 D44 D45 D46 D47 D48 1 -0.16430 -0.17520 0.04416 0.04258 -0.05182 D49 1 -0.04330 RFO step: Lambda0=2.349733269D-09 Lambda=-1.96033902D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203052 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 -0.00001 0.00000 -0.00001 -0.00001 2.63952 R2 2.63500 0.00002 0.00000 -0.00010 -0.00010 2.63490 R3 2.07768 0.00000 0.00000 0.00002 0.00002 2.07770 R4 4.98562 -0.00019 0.00000 -0.00333 -0.00333 4.98230 R5 5.00005 -0.00008 0.00000 -0.00456 -0.00456 4.99548 R6 2.63520 -0.00001 0.00000 -0.00007 -0.00007 2.63513 R7 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R8 4.97581 0.00001 0.00000 -0.00072 -0.00072 4.97508 R9 4.98916 0.00011 0.00000 0.00082 0.00082 4.98999 R10 2.81542 -0.00001 0.00000 -0.00006 -0.00006 2.81535 R11 2.08290 -0.00004 0.00000 0.00004 0.00004 2.08293 R12 4.09833 0.00006 0.00000 -0.00037 -0.00037 4.09796 R13 4.58134 -0.00007 0.00000 -0.00113 -0.00113 4.58021 R14 2.87627 0.00003 0.00000 -0.00001 -0.00001 2.87626 R15 2.12809 0.00000 0.00000 -0.00002 -0.00002 2.12807 R16 2.12404 -0.00001 0.00000 0.00006 0.00006 2.12409 R17 2.81489 0.00009 0.00000 0.00007 0.00007 2.81496 R18 2.12375 0.00004 0.00000 0.00010 0.00010 2.12385 R19 2.12828 0.00000 0.00000 -0.00005 -0.00005 2.12823 R20 2.08281 0.00000 0.00000 0.00001 0.00001 2.08281 R21 4.10538 -0.00011 0.00000 -0.00009 -0.00009 4.10529 R22 4.57425 0.00020 0.00000 0.00127 0.00127 4.57552 R23 4.83201 0.00012 0.00000 0.00077 0.00077 4.83278 R24 4.56862 -0.00013 0.00000 -0.00531 -0.00531 4.56331 R25 4.58445 -0.00013 0.00000 0.00027 0.00027 4.58472 R26 5.10016 -0.00001 0.00000 0.00378 0.00378 5.10394 R27 2.66469 -0.00002 0.00000 0.00003 0.00003 2.66471 R28 2.81230 0.00000 0.00000 0.00000 0.00000 2.81230 R29 2.06467 0.00003 0.00000 0.00000 0.00000 2.06467 R30 2.81213 -0.00009 0.00000 -0.00008 -0.00008 2.81205 R31 2.06471 -0.00011 0.00000 -0.00009 -0.00009 2.06462 R32 2.66368 -0.00001 0.00000 0.00001 0.00001 2.66369 R33 2.30641 -0.00003 0.00000 0.00001 0.00001 2.30642 R34 2.66404 -0.00005 0.00000 0.00000 0.00000 2.66403 R35 2.30639 -0.00002 0.00000 0.00001 0.00001 2.30640 A1 2.06130 -0.00003 0.00000 0.00014 0.00014 2.06144 A2 2.10132 0.00002 0.00000 -0.00006 -0.00006 2.10126 A3 2.10801 0.00001 0.00000 -0.00007 -0.00007 2.10794 A4 2.06150 0.00003 0.00000 0.00005 0.00005 2.06155 A5 2.10126 -0.00001 0.00000 -0.00001 -0.00001 2.10125 A6 2.10771 -0.00001 0.00000 -0.00003 -0.00003 2.10768 A7 2.08890 0.00005 0.00000 0.00031 0.00031 2.08921 A8 2.10316 -0.00004 0.00000 -0.00015 -0.00015 2.10301 A9 2.02205 0.00000 0.00000 -0.00012 -0.00012 2.02193 A10 1.98136 -0.00004 0.00000 0.00001 0.00001 1.98137 A11 1.87313 0.00001 0.00000 0.00011 0.00011 1.87324 A12 1.92432 0.00002 0.00000 -0.00023 -0.00023 1.92409 A13 1.90509 0.00001 0.00000 0.00008 0.00008 1.90517 A14 1.91992 0.00004 0.00000 -0.00002 -0.00002 1.91990 A15 1.85507 -0.00003 0.00000 0.00006 0.00006 1.85513 A16 1.98103 0.00001 0.00000 0.00012 0.00012 1.98115 A17 1.92077 -0.00002 0.00000 -0.00024 -0.00023 1.92054 A18 1.90484 0.00000 0.00000 0.00018 0.00018 1.90502 A19 1.92480 0.00001 0.00000 -0.00027 -0.00027 1.92452 A20 1.87249 -0.00001 0.00000 0.00014 0.00014 1.87263 A21 1.85491 0.00001 0.00000 0.00009 0.00009 1.85500 A22 2.08833 -0.00001 0.00000 0.00023 0.00023 2.08857 A23 2.10306 0.00001 0.00000 0.00000 0.00000 2.10306 A24 2.02271 -0.00001 0.00000 -0.00008 -0.00008 2.02263 A25 1.86751 -0.00008 0.00000 -0.00011 -0.00011 1.86740 A26 2.19867 -0.00001 0.00000 0.00004 0.00004 2.19870 A27 2.10108 0.00009 0.00000 0.00011 0.00011 2.10119 A28 1.86705 0.00008 0.00000 0.00011 0.00011 1.86716 A29 2.19905 0.00004 0.00000 -0.00001 -0.00001 2.19903 A30 2.10155 -0.00007 0.00000 0.00022 0.00022 2.10177 A31 1.90314 0.00004 0.00000 0.00005 0.00005 1.90320 A32 2.35351 -0.00001 0.00000 0.00004 0.00004 2.35355 A33 2.02653 -0.00003 0.00000 -0.00009 -0.00009 2.02644 A34 1.90341 -0.00001 0.00000 -0.00005 -0.00005 1.90336 A35 2.35373 0.00000 0.00000 0.00003 0.00003 2.35376 A36 2.02603 0.00001 0.00000 0.00002 0.00002 2.02605 A37 1.88349 -0.00002 0.00000 0.00000 0.00000 1.88349 D1 -0.00197 0.00008 0.00000 -0.00013 -0.00014 -0.00211 D2 -2.97418 0.00004 0.00000 -0.00024 -0.00024 -2.97442 D3 2.97134 0.00003 0.00000 -0.00008 -0.00008 2.97126 D4 -0.00087 -0.00001 0.00000 -0.00019 -0.00019 -0.00106 D5 -0.60084 -0.00005 0.00000 0.00093 0.00093 -0.59990 D6 2.94738 -0.00002 0.00000 0.00054 0.00054 2.94792 D7 2.70971 0.00000 0.00000 0.00088 0.00088 2.71059 D8 -0.02526 0.00003 0.00000 0.00048 0.00048 -0.02478 D9 0.60077 -0.00002 0.00000 -0.00065 -0.00065 0.60012 D10 -2.94758 -0.00002 0.00000 -0.00054 -0.00054 -2.94812 D11 -2.71086 0.00002 0.00000 -0.00054 -0.00054 -2.71140 D12 0.02398 0.00002 0.00000 -0.00043 -0.00043 0.02355 D13 -0.57098 -0.00001 0.00000 0.00070 0.00070 -0.57028 D14 1.53571 -0.00001 0.00000 0.00089 0.00089 1.53660 D15 -2.73412 -0.00004 0.00000 0.00090 0.00090 -2.73322 D16 2.95911 0.00000 0.00000 0.00061 0.00061 2.95972 D17 -1.21738 0.00000 0.00000 0.00080 0.00080 -1.21659 D18 0.79597 -0.00003 0.00000 0.00080 0.00080 0.79677 D19 -0.00545 0.00002 0.00000 0.00001 0.00001 -0.00544 D20 -2.17203 0.00001 0.00000 0.00046 0.00046 -2.17157 D21 2.08194 0.00001 0.00000 0.00038 0.00038 2.08233 D22 -2.09403 0.00002 0.00000 -0.00020 -0.00020 -2.09423 D23 2.02258 0.00001 0.00000 0.00025 0.00025 2.02283 D24 -0.00664 0.00001 0.00000 0.00018 0.00018 -0.00646 D25 2.16009 0.00004 0.00000 -0.00030 -0.00031 2.15978 D26 -0.00649 0.00002 0.00000 0.00015 0.00015 -0.00634 D27 -2.03571 0.00003 0.00000 0.00007 0.00007 -2.03564 D28 0.57890 0.00000 0.00000 -0.00082 -0.00082 0.57808 D29 -2.95122 -0.00002 0.00000 -0.00043 -0.00043 -2.95165 D30 2.74329 0.00000 0.00000 -0.00126 -0.00126 2.74203 D31 -0.78683 -0.00003 0.00000 -0.00086 -0.00086 -0.78769 D32 -1.52684 0.00000 0.00000 -0.00122 -0.00122 -1.52805 D33 1.22623 -0.00002 0.00000 -0.00083 -0.00083 1.22540 D34 -0.00070 -0.00007 0.00000 0.00092 0.00092 0.00023 D35 2.63734 0.00001 0.00000 0.00163 0.00164 2.63898 D36 -2.63788 -0.00008 0.00000 0.00083 0.00083 -2.63705 D37 0.00016 0.00000 0.00000 0.00154 0.00154 0.00170 D38 0.01131 0.00006 0.00000 -0.00087 -0.00087 0.01044 D39 -3.12669 -0.00002 0.00000 -0.00136 -0.00136 -3.12805 D40 2.68234 0.00003 0.00000 -0.00081 -0.00081 2.68154 D41 -0.45566 -0.00004 0.00000 -0.00129 -0.00129 -0.45695 D42 -0.01014 0.00006 0.00000 -0.00069 -0.00069 -0.01082 D43 3.12622 0.00011 0.00000 -0.00044 -0.00044 3.12578 D44 -2.68196 -0.00005 0.00000 -0.00127 -0.00127 -2.68323 D45 0.45439 0.00000 0.00000 -0.00102 -0.00102 0.45337 D46 -0.01765 -0.00002 0.00000 0.00044 0.00044 -0.01721 D47 3.12111 0.00004 0.00000 0.00082 0.00082 3.12193 D48 0.01722 -0.00002 0.00000 0.00014 0.00014 0.01735 D49 -3.12024 -0.00006 0.00000 -0.00006 -0.00006 -3.12030 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007621 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-9.789703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109858 0.211745 0.007051 2 6 0 -0.109779 0.219091 1.403805 3 6 0 1.119186 0.174264 2.061168 4 6 0 2.301357 0.856058 1.463508 5 6 0 2.299178 0.853100 -0.058539 6 6 0 1.119093 0.162598 -0.649768 7 1 0 -1.050130 0.084877 -0.548490 8 1 0 -1.050127 0.099069 1.960752 9 1 0 1.166077 -0.004620 3.147785 10 1 0 2.295964 1.920512 1.831021 11 1 0 3.251679 0.394712 1.847526 12 1 0 3.250982 0.396450 -0.444121 13 1 0 2.285852 1.916195 -0.430027 14 1 0 1.166425 -0.027785 -1.734346 15 6 0 1.501911 -1.862544 1.422791 16 6 0 1.508933 -1.869290 0.012719 17 6 0 2.916414 -1.996634 1.865452 18 1 0 0.687291 -2.210689 2.062250 19 6 0 2.927716 -2.007859 -0.414142 20 1 0 0.700323 -2.222103 -0.631745 21 8 0 3.748888 -2.067585 0.730189 22 8 0 3.477564 -2.057700 2.947585 23 8 0 3.499907 -2.081374 -1.489691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396773 0.000000 3 C 2.394024 1.394450 0.000000 4 C 2.889699 2.494567 1.489821 0.000000 5 C 2.493811 2.888510 2.519198 1.522052 0.000000 6 C 1.394326 2.393841 2.710961 2.518843 1.489612 7 H 1.099469 2.171112 3.394737 3.984384 3.471034 8 H 2.171117 1.099477 2.172937 3.471703 3.982956 9 H 3.396915 2.172400 1.102240 2.205995 3.507152 10 H 3.469111 2.977405 2.118290 1.126125 2.170212 11 H 3.836764 3.395163 2.154476 1.124021 2.179556 12 H 3.396015 3.839401 3.297028 2.179926 1.123892 13 H 2.972476 3.461524 3.255993 2.170163 1.126212 14 H 2.172265 3.396709 3.801182 3.506497 2.206222 15 C 2.984090 2.632700 2.168546 2.834003 3.194479 16 C 2.636517 2.986082 2.919616 3.187514 2.835660 17 C 4.181975 3.778942 2.825089 2.945795 3.493380 18 H 3.275282 2.640588 2.423744 3.516908 4.059892 19 C 3.785617 4.182178 3.762924 3.481367 2.950694 20 H 2.643496 3.280115 3.629022 4.053205 3.513086 21 O 4.539624 4.535631 3.703069 3.343769 3.354721 22 O 5.163982 4.520626 3.365909 3.475045 4.347198 23 O 4.530898 5.166652 4.833667 4.334330 3.478661 6 7 8 9 10 6 C 0.000000 7 H 2.172976 0.000000 8 H 3.394755 2.509282 0.000000 9 H 3.801523 4.310688 2.516219 0.000000 10 H 3.260307 4.497551 3.811929 2.591649 0.000000 11 H 3.292154 4.933807 4.313439 2.489955 1.800481 12 H 2.154514 4.313645 4.936738 4.172466 2.900189 13 H 2.117715 3.807431 4.488489 4.212383 2.261075 14 H 1.102178 2.516359 4.310794 4.882186 4.217056 15 C 2.922884 3.767136 3.263468 2.557395 3.886989 16 C 2.172426 3.268414 3.770684 3.663766 4.276475 17 C 3.770806 5.088544 4.487148 2.945535 3.966128 18 H 3.629598 3.886415 2.892042 2.504868 4.439382 19 C 2.835052 4.496760 5.089449 4.450130 4.568585 20 H 2.421259 2.897098 3.895248 4.406700 5.076667 21 O 3.714003 5.412826 5.407329 4.095303 4.384945 22 O 4.840770 6.108452 5.111308 3.098094 4.297565 23 O 3.377745 5.126533 6.112503 5.591587 5.337762 11 12 13 14 15 11 H 0.000000 12 H 2.291648 0.000000 13 H 2.904304 1.800361 0.000000 14 H 4.166125 2.487978 2.594884 0.000000 15 C 2.887437 3.412867 4.280931 3.666934 0.000000 16 C 3.395495 2.894307 3.889669 2.561384 1.410106 17 C 2.414800 3.342591 4.580073 4.460648 1.488203 18 H 3.662009 4.433010 5.079175 4.405540 1.092574 19 C 3.315485 2.426128 3.976234 2.960705 2.329884 20 H 4.416324 3.660312 4.436226 2.499602 2.234490 21 O 2.749285 2.774596 4.399668 4.111427 2.360220 22 O 2.697309 4.192596 5.349793 5.601999 2.503255 23 O 4.162888 2.700887 4.310148 3.118048 3.538703 16 17 18 19 20 16 C 0.000000 17 C 2.330202 0.000000 18 H 2.234329 2.248007 0.000000 19 C 1.488071 2.279650 3.345618 0.000000 20 H 1.092548 3.346325 2.694050 2.248228 0.000000 21 O 2.360398 1.409563 3.341891 1.409746 3.342527 22 O 3.538989 1.220503 2.931355 3.406762 4.533398 23 O 2.503236 3.406557 4.532528 1.220496 2.931475 21 22 23 21 O 0.000000 22 O 2.233956 0.000000 23 O 2.233842 4.437395 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 -2.309266 0.689110 -0.668575 2 6 0 -2.302697 -0.707634 -0.662544 3 6 0 -1.364100 -1.356962 0.138642 4 6 0 -0.963198 -0.755441 1.441338 5 6 0 -0.975317 0.766556 1.437054 6 6 0 -1.378564 1.353943 0.128883 7 1 0 -2.918467 1.239353 -1.399970 8 1 0 -2.907443 -1.269879 -1.388501 9 1 0 -1.199345 -2.442301 0.039498 10 1 0 -1.686337 -1.128595 2.219787 11 1 0 0.051061 -1.130998 1.747376 12 1 0 0.030510 1.160558 1.747228 13 1 0 -1.709443 1.132335 2.208816 14 1 0 -1.223551 2.439789 0.020689 15 6 0 0.293706 -0.705433 -1.098202 16 6 0 0.291836 0.704671 -1.098978 17 6 0 1.427391 -1.138422 -0.236792 18 1 0 -0.063228 -1.348187 -1.906399 19 6 0 1.424548 1.141226 -0.238316 20 1 0 -0.068083 1.345859 -1.907061 21 8 0 2.077705 0.002445 0.275442 22 8 0 1.889937 -2.216644 0.099534 23 8 0 1.885895 2.220747 0.095459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200368 0.8800719 0.6749958 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 424.6648747236 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= 12.518187 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390361 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276769 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411672 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373650 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.638D-03 DiagD=F ESCF= -1.374009 Diff=-0.359D-03 RMSDP= 0.115D-03. It= 7 PL= 0.512D-04 DiagD=F ESCF= -1.374220 Diff=-0.212D-03 RMSDP= 0.157D-04. It= 8 PL= 0.233D-04 DiagD=F ESCF= -1.374128 Diff= 0.926D-04 RMSDP= 0.113D-04. It= 9 PL= 0.173D-04 DiagD=F ESCF= -1.374130 Diff=-0.203D-05 RMSDP= 0.170D-04. It= 10 PL= 0.818D-05 DiagD=F ESCF= -1.374133 Diff=-0.326D-05 RMSDP= 0.427D-05. It= 11 PL= 0.754D-05 DiagD=F ESCF= -1.374132 Diff= 0.104D-05 RMSDP= 0.324D-05. 3-point extrapolation. It= 12 PL= 0.553D-05 DiagD=F ESCF= -1.374132 Diff=-0.164D-06 RMSDP= 0.924D-05. It= 13 PL= 0.230D-04 DiagD=F ESCF= -1.374132 Diff=-0.586D-07 RMSDP= 0.366D-05. It= 14 PL= 0.573D-05 DiagD=F ESCF= -1.374132 Diff= 0.120D-06 RMSDP= 0.278D-05. It= 15 PL= 0.453D-05 DiagD=F ESCF= -1.374132 Diff=-0.121D-06 RMSDP= 0.924D-05. It= 16 PL= 0.723D-06 DiagD=F ESCF= -1.374133 Diff=-0.749D-06 RMSDP= 0.133D-06. It= 17 PL= 0.387D-06 DiagD=F ESCF= -1.374132 Diff= 0.585D-06 RMSDP= 0.979D-07. Energy= -0.050499418427 NIter= 18. Dipole moment= -2.075892 -0.003585 -0.699100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027883 0.000027581 -0.000028684 2 6 -0.000025482 0.000013208 0.000013019 3 6 -0.000019359 0.000060555 0.000005105 4 6 0.000011741 -0.000040042 0.000004436 5 6 0.000011036 0.000007522 -0.000019325 6 6 -0.000004840 -0.000046368 0.000035688 7 1 0.000003186 -0.000000561 0.000000933 8 1 -0.000003637 0.000002509 0.000001410 9 1 -0.000023769 0.000060033 0.000030428 10 1 -0.000009635 -0.000000720 0.000000779 11 1 0.000003402 0.000016145 0.000037746 12 1 0.000007256 -0.000156730 0.000004847 13 1 0.000014960 -0.000001394 -0.000004651 14 1 -0.000000940 0.000023525 -0.000008064 15 6 0.000074678 -0.000061010 -0.000045790 16 6 -0.000057245 0.000019670 0.000023126 17 6 0.000020753 -0.000045701 -0.000045385 18 1 -0.000020694 0.000000428 0.000004037 19 6 -0.000037776 0.000077962 -0.000011146 20 1 0.000041053 -0.000092258 0.000011272 21 8 -0.000003067 0.000000797 -0.000016768 22 8 -0.000000923 0.000026984 -0.000019187 23 8 -0.000008581 0.000107864 0.000026173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156730 RMS 0.000037679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136616 RMS 0.000038689 Search for a saddle point. Step number 17 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Eigenvalues --- -0.03671 0.00576 0.00677 0.01115 0.01238 Eigenvalues --- 0.01560 0.01871 0.02021 0.02269 0.02510 Eigenvalues --- 0.02669 0.03003 0.03328 0.03626 0.03913 Eigenvalues --- 0.04453 0.04813 0.05139 0.05731 0.07930 Eigenvalues --- 0.08175 0.08373 0.08658 0.08985 0.10005 Eigenvalues --- 0.10786 0.11326 0.11500 0.11793 0.12928 Eigenvalues --- 0.13314 0.15235 0.17363 0.17514 0.18472 Eigenvalues --- 0.21399 0.22225 0.24894 0.29398 0.29516 Eigenvalues --- 0.30907 0.31897 0.32320 0.32698 0.33082 Eigenvalues --- 0.35692 0.35844 0.36113 0.36846 0.38152 Eigenvalues --- 0.40466 0.41646 0.42995 0.45816 0.46832 Eigenvalues --- 0.48949 0.52517 0.54399 0.68896 0.69263 Eigenvalues --- 0.77169 1.14559 1.187151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06497 -0.07071 0.00348 0.14248 -0.06566 R6 R7 R8 R9 R10 1 -0.06900 0.00283 0.12524 -0.03968 -0.01908 R11 R12 R13 R14 R15 1 -0.01880 0.39693 0.15979 0.00583 0.00198 R16 R17 R18 R19 R20 1 0.00009 -0.02014 0.00056 0.00248 -0.00766 R21 R22 R23 R24 R25 1 0.47415 0.18071 0.20758 0.07303 0.08149 R26 R27 R28 R29 R30 1 -0.03128 -0.07914 -0.00429 -0.02122 -0.01116 R31 R32 R33 R34 R35 1 -0.02430 0.00120 0.00162 0.00754 0.00211 A1 A2 A3 A4 A5 1 0.03027 -0.03442 0.00601 0.02223 -0.03173 A6 A7 A8 A9 A10 1 0.01016 0.02456 0.02077 0.02705 0.02513 A11 A12 A13 A14 A15 1 -0.01095 -0.01351 -0.00889 -0.00216 0.00926 A16 A17 A18 A19 A20 1 0.02562 0.00037 -0.01239 -0.01276 -0.01210 A21 A22 A23 A24 A25 1 0.00998 0.02425 0.02158 0.02152 0.01327 A26 A27 A28 A29 A30 1 0.05803 0.01632 0.01670 0.05738 0.02603 A31 A32 A33 A34 A35 1 -0.01091 0.00611 0.00480 -0.01165 0.01789 A36 A37 D1 D2 D3 1 -0.00628 -0.00645 -0.00564 -0.01114 0.00747 D4 D5 D6 D7 D8 1 0.00198 0.14958 -0.04476 0.14046 -0.05387 D9 D10 D11 D12 D13 1 -0.13882 0.07085 -0.13753 0.07214 0.13356 D14 D15 D16 D17 D18 1 0.13045 0.12831 -0.06531 -0.06842 -0.07056 D19 D20 D21 D22 D23 1 0.00293 0.00059 -0.00449 0.00675 0.00441 D24 D25 D26 D27 D28 1 -0.00067 0.00194 -0.00040 -0.00548 -0.14298 D29 D30 D31 D32 D33 1 0.04266 -0.13345 0.05220 -0.13497 0.05067 D34 D35 D36 D37 D38 1 -0.01052 0.19628 -0.18847 0.01832 -0.02061 D39 D40 D41 D42 D43 1 -0.01933 0.15993 0.16121 0.03843 0.02747 D44 D45 D46 D47 D48 1 -0.16556 -0.17652 0.04485 0.04384 -0.05144 D49 1 -0.04288 RFO step: Lambda0=1.563264015D-09 Lambda=-1.05494033D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119107 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 0.00001 0.00000 -0.00001 -0.00001 2.63950 R2 2.63490 0.00001 0.00000 -0.00008 -0.00008 2.63481 R3 2.07770 0.00000 0.00000 0.00001 0.00001 2.07770 R4 4.98230 -0.00010 0.00000 -0.00190 -0.00190 4.98040 R5 4.99548 -0.00004 0.00000 -0.00260 -0.00260 4.99289 R6 2.63513 -0.00002 0.00000 -0.00005 -0.00005 2.63508 R7 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R8 4.97508 0.00005 0.00000 -0.00040 -0.00040 4.97469 R9 4.98999 0.00010 0.00000 0.00035 0.00035 4.99033 R10 2.81535 -0.00001 0.00000 -0.00001 -0.00001 2.81534 R11 2.08293 -0.00004 0.00000 0.00003 0.00003 2.08296 R12 4.09796 0.00007 0.00000 -0.00024 -0.00024 4.09771 R13 4.58021 -0.00006 0.00000 -0.00074 -0.00074 4.57948 R14 2.87626 0.00002 0.00000 -0.00002 -0.00002 2.87624 R15 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R16 2.12409 -0.00001 0.00000 0.00004 0.00004 2.12413 R17 2.81496 0.00006 0.00000 0.00004 0.00004 2.81500 R18 2.12385 0.00002 0.00000 0.00008 0.00008 2.12393 R19 2.12823 0.00000 0.00000 -0.00005 -0.00005 2.12818 R20 2.08281 0.00000 0.00000 0.00005 0.00005 2.08286 R21 4.10529 -0.00008 0.00000 -0.00047 -0.00047 4.10482 R22 4.57552 0.00014 0.00000 0.00034 0.00034 4.57585 R23 4.83278 0.00010 0.00000 0.00105 0.00105 4.83382 R24 4.56331 -0.00005 0.00000 -0.00303 -0.00303 4.56028 R25 4.58472 -0.00012 0.00000 -0.00259 -0.00259 4.58213 R26 5.10394 -0.00002 0.00000 -0.00107 -0.00107 5.10287 R27 2.66471 -0.00003 0.00000 0.00003 0.00003 2.66475 R28 2.81230 0.00002 0.00000 0.00002 0.00002 2.81231 R29 2.06467 0.00002 0.00000 0.00000 0.00000 2.06467 R30 2.81205 -0.00008 0.00000 0.00000 0.00000 2.81204 R31 2.06462 -0.00006 0.00000 -0.00001 -0.00001 2.06461 R32 2.66369 0.00000 0.00000 0.00000 0.00000 2.66369 R33 2.30642 -0.00002 0.00000 0.00000 0.00000 2.30642 R34 2.66403 -0.00004 0.00000 -0.00001 -0.00001 2.66402 R35 2.30640 -0.00002 0.00000 0.00000 0.00000 2.30640 A1 2.06144 -0.00003 0.00000 0.00006 0.00006 2.06150 A2 2.10126 0.00002 0.00000 -0.00002 -0.00002 2.10123 A3 2.10794 0.00001 0.00000 -0.00003 -0.00003 2.10791 A4 2.06155 0.00002 0.00000 0.00005 0.00005 2.06160 A5 2.10125 -0.00001 0.00000 -0.00001 -0.00001 2.10124 A6 2.10768 -0.00001 0.00000 -0.00002 -0.00002 2.10767 A7 2.08921 0.00003 0.00000 0.00020 0.00020 2.08941 A8 2.10301 -0.00004 0.00000 -0.00014 -0.00014 2.10287 A9 2.02193 0.00000 0.00000 -0.00011 -0.00011 2.02183 A10 1.98137 -0.00003 0.00000 0.00003 0.00003 1.98140 A11 1.87324 0.00001 0.00000 0.00007 0.00007 1.87331 A12 1.92409 0.00001 0.00000 -0.00019 -0.00019 1.92390 A13 1.90517 0.00001 0.00000 0.00010 0.00010 1.90527 A14 1.91990 0.00003 0.00000 -0.00006 -0.00006 1.91984 A15 1.85513 -0.00003 0.00000 0.00006 0.00006 1.85519 A16 1.98115 0.00001 0.00000 0.00004 0.00004 1.98119 A17 1.92054 -0.00002 0.00000 -0.00015 -0.00015 1.92039 A18 1.90502 0.00000 0.00000 0.00017 0.00017 1.90519 A19 1.92452 0.00002 0.00000 -0.00030 -0.00030 1.92423 A20 1.87263 -0.00001 0.00000 0.00020 0.00020 1.87283 A21 1.85500 0.00000 0.00000 0.00005 0.00005 1.85505 A22 2.08857 0.00000 0.00000 0.00031 0.00031 2.08887 A23 2.10306 0.00001 0.00000 -0.00011 -0.00011 2.10295 A24 2.02263 -0.00001 0.00000 -0.00019 -0.00019 2.02244 A25 1.86740 -0.00007 0.00000 -0.00006 -0.00006 1.86734 A26 2.19870 -0.00002 0.00000 -0.00003 -0.00003 2.19867 A27 2.10119 0.00007 0.00000 0.00005 0.00005 2.10124 A28 1.86716 0.00007 0.00000 0.00004 0.00004 1.86720 A29 2.19903 0.00003 0.00000 -0.00009 -0.00009 2.19895 A30 2.10177 -0.00006 0.00000 0.00017 0.00017 2.10194 A31 1.90320 0.00002 0.00000 0.00003 0.00003 1.90323 A32 2.35355 -0.00001 0.00000 0.00002 0.00002 2.35357 A33 2.02644 -0.00002 0.00000 -0.00005 -0.00005 2.02638 A34 1.90336 -0.00001 0.00000 -0.00002 -0.00002 1.90335 A35 2.35376 0.00000 0.00000 -0.00001 -0.00001 2.35376 A36 2.02605 0.00001 0.00000 0.00002 0.00002 2.02607 A37 1.88349 -0.00001 0.00000 0.00000 0.00000 1.88349 D1 -0.00211 0.00007 0.00000 0.00005 0.00005 -0.00206 D2 -2.97442 0.00003 0.00000 -0.00009 -0.00009 -2.97451 D3 2.97126 0.00003 0.00000 0.00007 0.00007 2.97133 D4 -0.00106 -0.00001 0.00000 -0.00007 -0.00007 -0.00113 D5 -0.59990 -0.00004 0.00000 0.00071 0.00071 -0.59919 D6 2.94792 -0.00002 0.00000 0.00072 0.00072 2.94863 D7 2.71059 0.00000 0.00000 0.00070 0.00070 2.71128 D8 -0.02478 0.00002 0.00000 0.00070 0.00070 -0.02408 D9 0.60012 -0.00002 0.00000 -0.00053 -0.00053 0.59959 D10 -2.94812 -0.00002 0.00000 -0.00070 -0.00070 -2.94882 D11 -2.71140 0.00001 0.00000 -0.00039 -0.00039 -2.71179 D12 0.02355 0.00002 0.00000 -0.00056 -0.00056 0.02298 D13 -0.57028 -0.00001 0.00000 0.00023 0.00023 -0.57005 D14 1.53660 -0.00001 0.00000 0.00042 0.00042 1.53702 D15 -2.73322 -0.00003 0.00000 0.00043 0.00043 -2.73279 D16 2.95972 -0.00001 0.00000 0.00040 0.00040 2.96012 D17 -1.21659 -0.00001 0.00000 0.00059 0.00059 -1.21600 D18 0.79677 -0.00003 0.00000 0.00061 0.00061 0.79738 D19 -0.00544 0.00002 0.00000 0.00048 0.00048 -0.00496 D20 -2.17157 0.00000 0.00000 0.00096 0.00096 -2.17061 D21 2.08233 0.00001 0.00000 0.00089 0.00089 2.08321 D22 -2.09423 0.00002 0.00000 0.00031 0.00031 -2.09392 D23 2.02283 0.00000 0.00000 0.00078 0.00078 2.02362 D24 -0.00646 0.00001 0.00000 0.00071 0.00071 -0.00575 D25 2.15978 0.00003 0.00000 0.00021 0.00021 2.15999 D26 -0.00634 0.00001 0.00000 0.00069 0.00069 -0.00566 D27 -2.03564 0.00002 0.00000 0.00062 0.00062 -2.03502 D28 0.57808 0.00000 0.00000 -0.00097 -0.00097 0.57710 D29 -2.95165 -0.00002 0.00000 -0.00096 -0.00096 -2.95261 D30 2.74203 0.00000 0.00000 -0.00136 -0.00136 2.74067 D31 -0.78769 -0.00002 0.00000 -0.00135 -0.00135 -0.78905 D32 -1.52805 0.00001 0.00000 -0.00135 -0.00135 -1.52941 D33 1.22540 -0.00001 0.00000 -0.00134 -0.00134 1.22406 D34 0.00023 -0.00007 0.00000 0.00039 0.00039 0.00062 D35 2.63898 -0.00002 0.00000 0.00070 0.00070 2.63968 D36 -2.63705 -0.00006 0.00000 0.00044 0.00044 -2.63660 D37 0.00170 -0.00001 0.00000 0.00075 0.00075 0.00245 D38 0.01044 0.00006 0.00000 -0.00052 -0.00052 0.00992 D39 -3.12805 0.00000 0.00000 -0.00077 -0.00077 -3.12882 D40 2.68154 0.00002 0.00000 -0.00059 -0.00059 2.68094 D41 -0.45695 -0.00003 0.00000 -0.00085 -0.00085 -0.45780 D42 -0.01082 0.00005 0.00000 -0.00014 -0.00014 -0.01096 D43 3.12578 0.00009 0.00000 0.00031 0.00031 3.12609 D44 -2.68323 -0.00002 0.00000 -0.00035 -0.00035 -2.68357 D45 0.45337 0.00001 0.00000 0.00011 0.00011 0.45348 D46 -0.01721 -0.00002 0.00000 0.00043 0.00043 -0.01678 D47 3.12193 0.00002 0.00000 0.00063 0.00063 3.12256 D48 0.01735 -0.00002 0.00000 -0.00018 -0.00018 0.01717 D49 -3.12030 -0.00005 0.00000 -0.00054 -0.00054 -3.12084 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004084 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-5.266650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109521 0.211317 0.006630 2 6 0 -0.110102 0.218688 1.403376 3 6 0 1.118516 0.174347 2.061368 4 6 0 2.301058 0.855914 1.464200 5 6 0 2.299781 0.852580 -0.057837 6 6 0 1.119676 0.162574 -0.649662 7 1 0 -1.049506 0.084141 -0.549332 8 1 0 -1.050690 0.098443 1.959873 9 1 0 1.164717 -0.003852 3.148140 10 1 0 2.295693 1.920414 1.831548 11 1 0 3.251042 0.394331 1.848836 12 1 0 3.251439 0.394825 -0.442598 13 1 0 2.287682 1.915506 -0.429770 14 1 0 1.167365 -0.027152 -1.734366 15 6 0 1.502258 -1.862156 1.423068 16 6 0 1.508244 -1.869241 0.012975 17 6 0 2.917171 -1.995607 1.864639 18 1 0 0.688243 -2.210504 2.063187 19 6 0 2.926690 -2.007930 -0.414957 20 1 0 0.699000 -2.221967 -0.630732 21 8 0 3.748745 -2.067206 0.728754 22 8 0 3.479287 -2.055539 2.946335 23 8 0 3.498061 -2.081440 -1.490941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.394032 1.394425 0.000000 4 C 2.889793 2.494684 1.489815 0.000000 5 C 2.494015 2.888685 2.519210 1.522041 0.000000 6 C 1.394282 2.393840 2.711056 2.518888 1.489636 7 H 1.099473 2.171095 3.394733 3.984498 3.471281 8 H 2.171105 1.099479 2.172906 3.471840 3.983157 9 H 3.396920 2.172300 1.102254 2.205928 3.507155 10 H 3.469350 2.977760 2.118328 1.126115 2.170268 11 H 3.836743 3.395081 2.154351 1.124043 2.179516 12 H 3.395811 3.839089 3.296637 2.179841 1.123936 13 H 2.973430 3.462511 3.256432 2.170262 1.126185 14 H 2.172182 3.396731 3.801392 3.506549 2.206138 15 C 2.983860 2.632490 2.168416 2.833316 3.193574 16 C 2.635512 2.985248 2.919598 3.187644 2.835464 17 C 4.181336 3.778921 2.825342 2.944676 3.491311 18 H 3.275831 2.640771 2.423355 3.516088 4.059345 19 C 3.784359 4.181658 3.763510 3.481989 2.950095 20 H 2.642122 3.278572 3.628459 4.053231 3.513338 21 O 4.538650 4.535540 3.703852 3.343846 3.353113 22 O 5.163336 4.520679 3.365827 3.472967 4.344357 23 O 4.529250 5.165898 4.834223 4.335173 3.478237 6 7 8 9 10 6 C 0.000000 7 H 2.172917 0.000000 8 H 3.394743 2.509246 0.000000 9 H 3.801714 4.310664 2.516043 0.000000 10 H 3.260280 4.497872 3.812392 2.591394 0.000000 11 H 3.292252 4.933775 4.313326 2.489878 1.800533 12 H 2.154352 4.313473 4.936398 4.172140 2.900450 13 H 2.117868 3.808545 4.489637 4.212650 2.261337 14 H 1.102203 2.516189 4.310794 4.882562 4.216857 15 C 2.922689 3.766953 3.263381 2.557949 3.886417 16 C 2.172175 3.267105 3.769660 3.664280 4.276537 17 C 3.769674 5.087940 4.487542 2.947127 3.965167 18 H 3.630039 3.887212 2.892368 2.504688 4.438698 19 C 2.833985 4.494992 5.088829 4.451577 4.569117 20 H 2.421437 2.895174 3.893193 4.406450 5.076571 21 O 3.712674 5.411563 5.407427 4.097323 4.385045 22 O 4.839316 6.108018 5.112087 3.099577 4.295561 23 O 3.376398 5.124133 6.111559 5.593026 5.338489 11 12 13 14 15 11 H 0.000000 12 H 2.291434 0.000000 13 H 2.904149 1.800407 0.000000 14 H 4.166376 2.487990 2.594418 0.000000 15 C 2.886392 3.410910 4.280261 3.667258 0.000000 16 C 3.395805 2.893488 3.889455 2.561774 1.410123 17 C 2.413198 3.339048 4.577922 4.459761 1.488211 18 H 3.660471 4.431328 5.079074 4.406584 1.092575 19 C 3.316748 2.424759 3.975160 2.959652 2.329934 20 H 4.416581 3.660320 4.436550 2.500916 2.234453 21 O 2.749810 2.771457 4.397599 4.110024 2.360258 22 O 2.694154 4.188206 5.346700 5.600740 2.503274 23 O 4.164682 2.700321 4.308908 3.116328 3.538752 16 17 18 19 20 16 C 0.000000 17 C 2.330173 0.000000 18 H 2.234330 2.248049 0.000000 19 C 1.488070 2.279649 3.345576 0.000000 20 H 1.092543 3.346401 2.693965 2.248327 0.000000 21 O 2.360376 1.409566 3.341843 1.409739 3.342619 22 O 3.538971 1.220505 2.931534 3.406745 4.533553 23 O 2.503231 3.406570 4.532501 1.220496 2.931629 21 22 23 21 O 0.000000 22 O 2.233922 0.000000 23 O 2.233852 4.437391 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 -2.308228 0.691811 -0.667303 2 6 0 -2.303289 -0.704939 -0.663197 3 6 0 -1.365545 -1.356515 0.137120 4 6 0 -0.963317 -0.757200 1.440417 5 6 0 -0.973289 0.764807 1.438100 6 6 0 -1.376827 1.354511 0.131034 7 1 0 -2.916797 1.243752 -1.397950 8 1 0 -2.908746 -1.265468 -1.389890 9 1 0 -1.202669 -2.442042 0.036801 10 1 0 -1.686525 -1.130436 2.218748 11 1 0 0.050650 -1.134522 1.745330 12 1 0 0.033602 1.156848 1.747466 13 1 0 -1.705865 1.130806 2.211191 14 1 0 -1.221154 2.440469 0.024678 15 6 0 0.292939 -0.705078 -1.098634 16 6 0 0.291678 0.705044 -1.098855 17 6 0 1.426404 -1.138815 -0.237296 18 1 0 -0.064183 -1.347335 -1.907145 19 6 0 1.424839 1.140833 -0.238399 20 1 0 -0.068495 1.346627 -1.906505 21 8 0 2.077574 0.001598 0.274867 22 8 0 1.888121 -2.217335 0.099220 23 8 0 1.886555 2.220055 0.095832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200210 0.8803762 0.6751716 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 424.6927506721 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= 12.518098 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390427 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276802 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411692 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373673 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374031 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.519D-04 DiagD=F ESCF= -1.374241 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.225D-04 DiagD=F ESCF= -1.374149 Diff= 0.923D-04 RMSDP= 0.111D-04. It= 9 PL= 0.168D-04 DiagD=F ESCF= -1.374151 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.806D-05 DiagD=F ESCF= -1.374154 Diff=-0.314D-05 RMSDP= 0.422D-05. It= 11 PL= 0.739D-05 DiagD=F ESCF= -1.374153 Diff= 0.994D-06 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.541D-05 DiagD=F ESCF= -1.374153 Diff=-0.160D-06 RMSDP= 0.913D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.374153 Diff=-0.569D-07 RMSDP= 0.361D-05. It= 14 PL= 0.560D-05 DiagD=F ESCF= -1.374153 Diff= 0.117D-06 RMSDP= 0.274D-05. It= 15 PL= 0.444D-05 DiagD=F ESCF= -1.374153 Diff=-0.118D-06 RMSDP= 0.914D-05. It= 16 PL= 0.698D-06 DiagD=F ESCF= -1.374154 Diff=-0.732D-06 RMSDP= 0.134D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374153 Diff= 0.572D-06 RMSDP= 0.987D-07. Energy= -0.050500193202 NIter= 18. Dipole moment= -2.075656 -0.002454 -0.698893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021416 0.000070961 0.000001162 2 6 -0.000052929 0.000041600 0.000003175 3 6 -0.000005466 0.000062661 0.000010177 4 6 0.000005915 -0.000024912 -0.000000002 5 6 0.000012009 -0.000023299 -0.000021820 6 6 0.000022620 -0.000035444 0.000010167 7 1 0.000001094 0.000006887 -0.000000454 8 1 -0.000003256 0.000004506 0.000001561 9 1 -0.000015687 0.000036203 0.000021140 10 1 -0.000009616 0.000001234 -0.000003413 11 1 0.000010237 0.000053262 0.000038435 12 1 0.000008188 -0.000117701 0.000003835 13 1 0.000004986 0.000000897 0.000000971 14 1 0.000003468 0.000000808 0.000002690 15 6 0.000080459 -0.000068395 -0.000027167 16 6 -0.000029860 0.000001767 0.000002810 17 6 0.000011684 -0.000073149 -0.000035827 18 1 -0.000015952 -0.000009390 0.000005432 19 6 -0.000047273 0.000076889 -0.000007281 20 1 0.000050058 -0.000107457 0.000003756 21 8 -0.000003044 0.000001951 -0.000020388 22 8 -0.000000443 0.000010537 -0.000011093 23 8 -0.000005777 0.000089583 0.000022134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117701 RMS 0.000036074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108664 RMS 0.000033538 Search for a saddle point. Step number 18 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- -0.03673 0.00481 0.00611 0.01136 0.01226 Eigenvalues --- 0.01562 0.01888 0.02069 0.02250 0.02531 Eigenvalues --- 0.02668 0.03010 0.03333 0.03631 0.03893 Eigenvalues --- 0.04451 0.04796 0.05151 0.05719 0.07894 Eigenvalues --- 0.08175 0.08372 0.08637 0.08964 0.10007 Eigenvalues --- 0.10785 0.11325 0.11500 0.11787 0.12920 Eigenvalues --- 0.13310 0.15229 0.17362 0.17496 0.18473 Eigenvalues --- 0.21341 0.22178 0.24894 0.29398 0.29463 Eigenvalues --- 0.30890 0.31897 0.32293 0.32698 0.33083 Eigenvalues --- 0.35692 0.35844 0.36107 0.36845 0.38152 Eigenvalues --- 0.40436 0.41628 0.42994 0.45789 0.46822 Eigenvalues --- 0.48712 0.52445 0.54376 0.68846 0.69195 Eigenvalues --- 0.77132 1.14543 1.187141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06499 -0.07082 0.00349 0.14194 -0.06702 R6 R7 R8 R9 R10 1 -0.06905 0.00283 0.12326 -0.04247 -0.01900 R11 R12 R13 R14 R15 1 -0.01877 0.39584 0.15931 0.00579 0.00194 R16 R17 R18 R19 R20 1 0.00015 -0.02023 0.00070 0.00244 -0.00765 R21 R22 R23 R24 R25 1 0.47432 0.17905 0.20697 0.07242 0.07729 R26 R27 R28 R29 R30 1 -0.03860 -0.07914 -0.00427 -0.02125 -0.01116 R31 R32 R33 R34 R35 1 -0.02428 0.00116 0.00162 0.00760 0.00209 A1 A2 A3 A4 A5 1 0.03033 -0.03445 0.00600 0.02220 -0.03171 A6 A7 A8 A9 A10 1 0.01016 0.02468 0.02080 0.02693 0.02523 A11 A12 A13 A14 A15 1 -0.01091 -0.01369 -0.00876 -0.00244 0.00947 A16 A17 A18 A19 A20 1 0.02554 0.00038 -0.01217 -0.01316 -0.01180 A21 A22 A23 A24 A25 1 0.00995 0.02461 0.02145 0.02143 0.01338 A26 A27 A28 A29 A30 1 0.05804 0.01633 0.01660 0.05738 0.02633 A31 A32 A33 A34 A35 1 -0.01098 0.00610 0.00488 -0.01160 0.01790 A36 A37 D1 D2 D3 1 -0.00633 -0.00644 -0.00593 -0.01129 0.00734 D4 D5 D6 D7 D8 1 0.00198 0.15048 -0.04430 0.14121 -0.05357 D9 D10 D11 D12 D13 1 -0.13923 0.07043 -0.13808 0.07159 0.13391 D14 D15 D16 D17 D18 1 0.13106 0.12910 -0.06498 -0.06784 -0.06979 D19 D20 D21 D22 D23 1 0.00322 0.00147 -0.00372 0.00683 0.00508 D24 D25 D26 D27 D28 1 -0.00011 0.00185 0.00010 -0.00509 -0.14388 D29 D30 D31 D32 D33 1 0.04217 -0.13471 0.05134 -0.13630 0.04975 D34 D35 D36 D37 D38 1 -0.01099 0.19640 -0.18917 0.01822 -0.02036 D39 D40 D41 D42 D43 1 -0.01891 0.16040 0.16185 0.03897 0.02854 D44 D45 D46 D47 D48 1 -0.16550 -0.17593 0.04494 0.04380 -0.05183 D49 1 -0.04367 RFO step: Lambda0=6.869203470D-11 Lambda=-1.15658630D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097804 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 0.00000 0.00000 -0.00003 -0.00003 2.63948 R2 2.63481 0.00004 0.00000 -0.00004 -0.00004 2.63477 R3 2.07770 0.00000 0.00000 0.00001 0.00001 2.07772 R4 4.98040 -0.00006 0.00000 -0.00089 -0.00089 4.97950 R5 4.99289 -0.00001 0.00000 -0.00131 -0.00131 4.99157 R6 2.63508 -0.00001 0.00000 -0.00003 -0.00003 2.63505 R7 2.07771 0.00000 0.00000 0.00000 0.00000 2.07772 R8 4.97469 0.00007 0.00000 -0.00014 -0.00014 4.97454 R9 4.99033 0.00010 0.00000 0.00005 0.00005 4.99038 R10 2.81534 0.00000 0.00000 0.00000 0.00000 2.81535 R11 2.08296 -0.00003 0.00000 0.00004 0.00004 2.08300 R12 4.09771 0.00006 0.00000 -0.00015 -0.00015 4.09756 R13 4.57948 -0.00005 0.00000 -0.00047 -0.00047 4.57900 R14 2.87624 0.00002 0.00000 -0.00002 -0.00002 2.87623 R15 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R16 2.12413 0.00000 0.00000 0.00001 0.00001 2.12414 R17 2.81500 0.00004 0.00000 0.00001 0.00001 2.81502 R18 2.12393 0.00001 0.00000 0.00013 0.00013 2.12406 R19 2.12818 0.00000 0.00000 -0.00006 -0.00006 2.12812 R20 2.08286 0.00000 0.00000 0.00003 0.00003 2.08289 R21 4.10482 -0.00008 0.00000 -0.00038 -0.00038 4.10443 R22 4.57585 0.00011 0.00000 -0.00014 -0.00014 4.57571 R23 4.83382 0.00009 0.00000 0.00132 0.00132 4.83514 R24 4.56028 -0.00001 0.00000 -0.00090 -0.00090 4.55938 R25 4.58213 -0.00010 0.00000 -0.00616 -0.00616 4.57597 R26 5.10287 -0.00002 0.00000 -0.00622 -0.00622 5.09665 R27 2.66475 -0.00001 0.00000 0.00005 0.00005 2.66480 R28 2.81231 0.00002 0.00000 0.00003 0.00003 2.81234 R29 2.06467 0.00002 0.00000 0.00001 0.00001 2.06467 R30 2.81204 -0.00008 0.00000 -0.00001 -0.00001 2.81204 R31 2.06461 -0.00005 0.00000 -0.00003 -0.00003 2.06458 R32 2.66369 0.00001 0.00000 -0.00002 -0.00002 2.66367 R33 2.30642 -0.00001 0.00000 0.00000 0.00000 2.30642 R34 2.66402 -0.00003 0.00000 0.00000 0.00000 2.66402 R35 2.30640 -0.00002 0.00000 0.00000 0.00000 2.30640 A1 2.06150 -0.00003 0.00000 0.00014 0.00014 2.06164 A2 2.10123 0.00001 0.00000 -0.00004 -0.00004 2.10120 A3 2.10791 0.00001 0.00000 -0.00008 -0.00008 2.10783 A4 2.06160 0.00002 0.00000 0.00002 0.00002 2.06161 A5 2.10124 -0.00001 0.00000 0.00001 0.00001 2.10125 A6 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 A7 2.08941 0.00002 0.00000 0.00009 0.00009 2.08950 A8 2.10287 -0.00003 0.00000 -0.00013 -0.00013 2.10273 A9 2.02183 0.00001 0.00000 -0.00011 -0.00011 2.02172 A10 1.98140 -0.00002 0.00000 0.00008 0.00008 1.98148 A11 1.87331 0.00001 0.00000 -0.00002 -0.00002 1.87329 A12 1.92390 0.00001 0.00000 -0.00017 -0.00017 1.92374 A13 1.90527 0.00001 0.00000 0.00008 0.00008 1.90535 A14 1.91984 0.00002 0.00000 -0.00010 -0.00010 1.91974 A15 1.85519 -0.00002 0.00000 0.00013 0.00013 1.85533 A16 1.98119 0.00001 0.00000 0.00004 0.00004 1.98124 A17 1.92039 -0.00002 0.00000 -0.00010 -0.00010 1.92029 A18 1.90519 0.00000 0.00000 0.00019 0.00019 1.90538 A19 1.92423 0.00002 0.00000 -0.00043 -0.00043 1.92380 A20 1.87283 -0.00002 0.00000 0.00031 0.00031 1.87314 A21 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A22 2.08887 -0.00001 0.00000 0.00039 0.00039 2.08926 A23 2.10295 0.00001 0.00000 -0.00018 -0.00018 2.10278 A24 2.02244 -0.00001 0.00000 -0.00016 -0.00016 2.02228 A25 1.86734 -0.00006 0.00000 -0.00002 -0.00002 1.86732 A26 2.19867 -0.00002 0.00000 -0.00010 -0.00010 2.19858 A27 2.10124 0.00006 0.00000 0.00002 0.00002 2.10126 A28 1.86720 0.00006 0.00000 0.00000 0.00000 1.86720 A29 2.19895 0.00003 0.00000 -0.00010 -0.00010 2.19885 A30 2.10194 -0.00006 0.00000 0.00018 0.00018 2.10211 A31 1.90323 0.00002 0.00000 0.00001 0.00001 1.90324 A32 2.35357 0.00000 0.00000 0.00002 0.00002 2.35358 A33 2.02638 -0.00001 0.00000 -0.00003 -0.00003 2.02636 A34 1.90335 0.00000 0.00000 0.00001 0.00001 1.90335 A35 2.35376 0.00000 0.00000 0.00005 0.00005 2.35381 A36 2.02607 0.00000 0.00000 -0.00005 -0.00005 2.02602 A37 1.88349 -0.00001 0.00000 0.00002 0.00002 1.88350 D1 -0.00206 0.00006 0.00000 0.00013 0.00013 -0.00193 D2 -2.97451 0.00003 0.00000 -0.00005 -0.00005 -2.97457 D3 2.97133 0.00002 0.00000 0.00028 0.00028 2.97161 D4 -0.00113 -0.00001 0.00000 0.00010 0.00010 -0.00103 D5 -0.59919 -0.00004 0.00000 0.00092 0.00092 -0.59827 D6 2.94863 -0.00003 0.00000 0.00080 0.00080 2.94944 D7 2.71128 0.00000 0.00000 0.00076 0.00076 2.71205 D8 -0.02408 0.00001 0.00000 0.00064 0.00064 -0.02344 D9 0.59959 -0.00002 0.00000 -0.00045 -0.00045 0.59914 D10 -2.94882 -0.00001 0.00000 -0.00090 -0.00090 -2.94972 D11 -2.71179 0.00001 0.00000 -0.00026 -0.00026 -2.71206 D12 0.02298 0.00002 0.00000 -0.00071 -0.00071 0.02227 D13 -0.57005 -0.00002 0.00000 -0.00037 -0.00037 -0.57042 D14 1.53702 -0.00002 0.00000 -0.00024 -0.00024 1.53678 D15 -2.73279 -0.00004 0.00000 -0.00017 -0.00017 -2.73296 D16 2.96012 -0.00002 0.00000 0.00006 0.00006 2.96019 D17 -1.21600 -0.00001 0.00000 0.00020 0.00020 -1.21579 D18 0.79738 -0.00003 0.00000 0.00026 0.00026 0.79764 D19 -0.00496 0.00002 0.00000 0.00133 0.00133 -0.00363 D20 -2.17061 0.00000 0.00000 0.00194 0.00194 -2.16867 D21 2.08321 0.00001 0.00000 0.00188 0.00188 2.08510 D22 -2.09392 0.00002 0.00000 0.00124 0.00124 -2.09268 D23 2.02362 0.00000 0.00000 0.00185 0.00185 2.02547 D24 -0.00575 0.00001 0.00000 0.00180 0.00180 -0.00395 D25 2.15999 0.00003 0.00000 0.00109 0.00109 2.16109 D26 -0.00566 0.00001 0.00000 0.00170 0.00170 -0.00395 D27 -2.03502 0.00002 0.00000 0.00165 0.00165 -2.03337 D28 0.57710 0.00000 0.00000 -0.00169 -0.00169 0.57542 D29 -2.95261 -0.00001 0.00000 -0.00159 -0.00159 -2.95420 D30 2.74067 0.00001 0.00000 -0.00212 -0.00212 2.73855 D31 -0.78905 -0.00001 0.00000 -0.00202 -0.00202 -0.79106 D32 -1.52941 0.00001 0.00000 -0.00216 -0.00216 -1.53157 D33 1.22406 0.00000 0.00000 -0.00206 -0.00206 1.22200 D34 0.00062 -0.00007 0.00000 -0.00010 -0.00010 0.00051 D35 2.63968 -0.00002 0.00000 0.00012 0.00012 2.63979 D36 -2.63660 -0.00005 0.00000 0.00009 0.00009 -2.63652 D37 0.00245 -0.00001 0.00000 0.00031 0.00031 0.00276 D38 0.00992 0.00006 0.00000 -0.00025 -0.00025 0.00967 D39 -3.12882 0.00001 0.00000 -0.00044 -0.00044 -3.12927 D40 2.68094 0.00002 0.00000 -0.00047 -0.00047 2.68047 D41 -0.45780 -0.00002 0.00000 -0.00066 -0.00066 -0.45846 D42 -0.01096 0.00005 0.00000 0.00043 0.00043 -0.01054 D43 3.12609 0.00008 0.00000 0.00111 0.00111 3.12720 D44 -2.68357 -0.00001 0.00000 0.00031 0.00031 -2.68326 D45 0.45348 0.00001 0.00000 0.00100 0.00100 0.45448 D46 -0.01678 -0.00002 0.00000 0.00052 0.00052 -0.01626 D47 3.12256 0.00001 0.00000 0.00067 0.00067 3.12323 D48 0.01717 -0.00002 0.00000 -0.00058 -0.00058 0.01658 D49 -3.12084 -0.00004 0.00000 -0.00113 -0.00113 -3.12197 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005388 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-5.782281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109549 0.211103 0.006570 2 6 0 -0.110430 0.218392 1.403301 3 6 0 1.118039 0.174398 2.061563 4 6 0 2.300713 0.855847 1.464518 5 6 0 2.300235 0.851639 -0.057509 6 6 0 1.119686 0.162623 -0.649622 7 1 0 -1.049438 0.083929 -0.549572 8 1 0 -1.051117 0.097995 1.959599 9 1 0 1.163860 -0.003022 3.148500 10 1 0 2.295024 1.920522 1.831335 11 1 0 3.250519 0.394441 1.849816 12 1 0 3.251393 0.391974 -0.441422 13 1 0 2.290111 1.914272 -0.430248 14 1 0 1.167258 -0.026290 -1.734489 15 6 0 1.502592 -1.861843 1.423186 16 6 0 1.508028 -1.869003 0.013064 17 6 0 2.917710 -1.995172 1.864188 18 1 0 0.688859 -2.210394 2.063557 19 6 0 2.926328 -2.007467 -0.415413 20 1 0 0.698472 -2.221743 -0.630215 21 8 0 3.748794 -2.067106 0.727982 22 8 0 3.480327 -2.054629 2.945650 23 8 0 3.497433 -2.079981 -1.491606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.394017 1.394411 0.000000 4 C 2.889753 2.494736 1.489817 0.000000 5 C 2.494283 2.888991 2.519268 1.522033 0.000000 6 C 1.394258 2.393906 2.711211 2.518922 1.489642 7 H 1.099480 2.171066 3.394726 3.984460 3.471572 8 H 2.171098 1.099480 2.172895 3.471917 3.983499 9 H 3.396932 2.172225 1.102275 2.205876 3.507177 10 H 3.468985 2.977695 2.118313 1.126108 2.170316 11 H 3.836825 3.395047 2.154234 1.124047 2.179440 12 H 3.395489 3.838618 3.295979 2.179812 1.124004 13 H 2.974889 3.464175 3.257306 2.170372 1.126155 14 H 2.172068 3.396775 3.801672 3.506641 2.206050 15 C 2.983773 2.632415 2.168336 2.832763 3.192440 16 C 2.635040 2.984859 2.919576 3.187456 2.834513 17 C 4.181231 3.779142 2.825740 2.944272 3.489776 18 H 3.276019 2.640796 2.423104 3.515503 4.058510 19 C 3.783737 4.181395 3.763755 3.481969 2.948657 20 H 2.641426 3.277769 3.628112 4.052980 3.512737 21 O 4.538445 4.535765 3.704544 3.344111 3.351775 22 O 5.163230 4.520951 3.366091 3.472191 4.342577 23 O 4.528125 5.165238 4.834124 4.334732 3.476250 6 7 8 9 10 6 C 0.000000 7 H 2.172856 0.000000 8 H 3.394790 2.509211 0.000000 9 H 3.801989 4.310683 2.515912 0.000000 10 H 3.259873 4.497468 3.812443 2.591231 0.000000 11 H 3.292624 4.933873 4.313236 2.489719 1.800621 12 H 2.154095 4.313205 4.935881 4.171494 2.901125 13 H 2.118087 3.810116 4.491552 4.213300 2.261597 14 H 1.102220 2.515933 4.310792 4.883046 4.216283 15 C 2.922603 3.767048 3.263454 2.558645 3.885977 16 C 2.171973 3.266670 3.769258 3.664873 4.276210 17 C 3.769378 5.087943 4.487989 2.948577 3.965032 18 H 3.630175 3.887678 2.892575 2.505039 4.438262 19 C 2.833390 4.494290 5.088587 4.452591 4.568974 20 H 2.421364 2.894446 3.892221 4.406586 5.076079 21 O 3.712370 5.411296 5.407743 4.098931 4.385432 22 O 4.838885 6.108090 5.112736 3.101009 4.295168 23 O 3.375188 5.122887 6.110950 5.593739 5.337767 11 12 13 14 15 11 H 0.000000 12 H 2.291239 0.000000 13 H 2.903612 1.800439 0.000000 14 H 4.167041 2.488089 2.593767 0.000000 15 C 2.885841 3.408043 4.279538 3.667780 0.000000 16 C 3.396043 2.891003 3.888618 2.562354 1.410150 17 C 2.412721 3.335513 4.576251 4.459939 1.488227 18 H 3.659639 4.428750 5.078971 4.407305 1.092578 19 C 3.317458 2.421500 3.973038 2.959619 2.329952 20 H 4.416777 3.658493 4.436206 2.501838 2.234411 21 O 2.750637 2.768029 4.395523 4.110112 2.360268 22 O 2.692881 4.184558 5.344668 5.600727 2.503297 23 O 4.165193 2.697032 4.305597 3.115502 3.538783 16 17 18 19 20 16 C 0.000000 17 C 2.330189 0.000000 18 H 2.234303 2.248076 0.000000 19 C 1.488065 2.279651 3.345555 0.000000 20 H 1.092527 3.346401 2.693814 2.248420 0.000000 21 O 2.360378 1.409553 3.341780 1.409738 3.342615 22 O 3.538994 1.220505 2.931662 3.406741 4.533592 23 O 2.503253 3.406557 4.532580 1.220496 2.931940 21 22 23 21 O 0.000000 22 O 2.233893 0.000000 23 O 2.233813 4.437362 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 -2.308068 0.692523 -0.666503 2 6 0 -2.303686 -0.704216 -0.662987 3 6 0 -1.366136 -1.356515 0.136942 4 6 0 -0.963020 -0.757738 1.440214 5 6 0 -0.971385 0.764271 1.438153 6 6 0 -1.376299 1.354672 0.131821 7 1 0 -2.916717 1.244985 -1.396702 8 1 0 -2.909574 -1.264206 -1.389738 9 1 0 -1.204413 -2.442236 0.036617 10 1 0 -1.686369 -1.130423 2.218668 11 1 0 0.050722 -1.136080 1.744626 12 1 0 0.036680 1.155116 1.745448 13 1 0 -1.701890 1.131113 2.212759 14 1 0 -1.221002 2.440771 0.026170 15 6 0 0.292435 -0.705178 -1.098608 16 6 0 0.291218 0.704972 -1.098928 17 6 0 1.426201 -1.138865 -0.237614 18 1 0 -0.064855 -1.347396 -1.907078 19 6 0 1.424595 1.140785 -0.238776 20 1 0 -0.069327 1.346414 -1.906502 21 8 0 2.077770 0.001566 0.273966 22 8 0 1.887799 -2.217359 0.099149 23 8 0 1.885881 2.220001 0.096067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200904 0.8805898 0.6752665 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 424.7148607044 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= 12.518178 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390452 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276825 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411711 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373694 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374052 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.536D-04 DiagD=F ESCF= -1.374263 Diff=-0.210D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374170 Diff= 0.922D-04 RMSDP= 0.111D-04. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.374172 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.801D-05 DiagD=F ESCF= -1.374175 Diff=-0.314D-05 RMSDP= 0.421D-05. It= 11 PL= 0.732D-05 DiagD=F ESCF= -1.374174 Diff= 0.998D-06 RMSDP= 0.319D-05. 3-point extrapolation. It= 12 PL= 0.536D-05 DiagD=F ESCF= -1.374175 Diff=-0.160D-06 RMSDP= 0.913D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374175 Diff=-0.567D-07 RMSDP= 0.361D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374175 Diff= 0.116D-06 RMSDP= 0.274D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374175 Diff=-0.117D-06 RMSDP= 0.911D-05. It= 16 PL= 0.704D-06 DiagD=F ESCF= -1.374175 Diff=-0.728D-06 RMSDP= 0.129D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374175 Diff= 0.568D-06 RMSDP= 0.955D-07. Energy= -0.050500983375 NIter= 18. Dipole moment= -2.075503 -0.002339 -0.698800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046773 0.000107025 0.000005009 2 6 -0.000059319 0.000053718 -0.000006420 3 6 0.000006242 0.000068366 0.000012869 4 6 0.000000344 -0.000014106 -0.000006096 5 6 0.000018701 -0.000039588 -0.000028479 6 6 0.000027727 -0.000027747 0.000019595 7 1 0.000000936 0.000010699 -0.000001016 8 1 -0.000002934 0.000005892 0.000001632 9 1 -0.000007324 0.000004873 0.000003147 10 1 -0.000003822 0.000002588 -0.000006306 11 1 0.000020060 0.000076189 0.000042761 12 1 0.000012716 -0.000047408 0.000009928 13 1 -0.000009134 0.000003563 0.000009214 14 1 0.000012227 -0.000025734 0.000011141 15 6 0.000073039 -0.000080199 -0.000011444 16 6 -0.000019986 -0.000009941 0.000001153 17 6 -0.000005963 -0.000074033 -0.000027665 18 1 -0.000010756 -0.000015491 0.000009884 19 6 -0.000046995 0.000061626 -0.000007528 20 1 0.000052767 -0.000123436 -0.000008878 21 8 -0.000000928 0.000009234 -0.000024005 22 8 -0.000002730 -0.000001427 -0.000007243 23 8 -0.000008096 0.000055338 0.000008748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123436 RMS 0.000035929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111759 RMS 0.000031790 Search for a saddle point. Step number 19 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.03673 0.00397 0.00607 0.01109 0.01299 Eigenvalues --- 0.01563 0.01846 0.01951 0.02246 0.02465 Eigenvalues --- 0.02667 0.02961 0.03328 0.03631 0.03844 Eigenvalues --- 0.04450 0.04771 0.05156 0.05697 0.07840 Eigenvalues --- 0.08175 0.08371 0.08604 0.08941 0.10008 Eigenvalues --- 0.10783 0.11322 0.11499 0.11777 0.12903 Eigenvalues --- 0.13279 0.15211 0.17361 0.17461 0.18473 Eigenvalues --- 0.21216 0.22117 0.24891 0.29372 0.29399 Eigenvalues --- 0.30864 0.31897 0.32258 0.32697 0.33082 Eigenvalues --- 0.35691 0.35843 0.36099 0.36843 0.38150 Eigenvalues --- 0.40382 0.41596 0.42990 0.45715 0.46808 Eigenvalues --- 0.48331 0.52345 0.54334 0.68712 0.69135 Eigenvalues --- 0.77067 1.14516 1.187121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06503 -0.07076 0.00348 0.14428 -0.06391 R6 R7 R8 R9 R10 1 -0.06904 0.00282 0.12320 -0.04315 -0.01891 R11 R12 R13 R14 R15 1 -0.01875 0.39580 0.16073 0.00578 0.00193 R16 R17 R18 R19 R20 1 0.00012 -0.02034 0.00066 0.00247 -0.00772 R21 R22 R23 R24 R25 1 0.47517 0.17844 0.20568 0.07541 0.08140 R26 R27 R28 R29 R30 1 -0.03671 -0.07918 -0.00427 -0.02128 -0.01111 R31 R32 R33 R34 R35 1 -0.02421 0.00112 0.00162 0.00767 0.00208 A1 A2 A3 A4 A5 1 0.03025 -0.03444 0.00607 0.02207 -0.03168 A6 A7 A8 A9 A10 1 0.01019 0.02448 0.02104 0.02697 0.02525 A11 A12 A13 A14 A15 1 -0.01099 -0.01353 -0.00879 -0.00260 0.00956 A16 A17 A18 A19 A20 1 0.02536 0.00058 -0.01220 -0.01294 -0.01188 A21 A22 A23 A24 A25 1 0.00981 0.02425 0.02147 0.02165 0.01356 A26 A27 A28 A29 A30 1 0.05810 0.01607 0.01644 0.05738 0.02612 A31 A32 A33 A34 A35 1 -0.01109 0.00609 0.00499 -0.01155 0.01787 A36 A37 D1 D2 D3 1 -0.00635 -0.00644 -0.00627 -0.01123 0.00700 D4 D5 D6 D7 D8 1 0.00204 0.14983 -0.04476 0.14056 -0.05402 D9 D10 D11 D12 D13 1 -0.13862 0.07105 -0.13787 0.07180 0.13403 D14 D15 D16 D17 D18 1 0.13110 0.12930 -0.06492 -0.06786 -0.06965 D19 D20 D21 D22 D23 1 0.00223 0.00018 -0.00493 0.00594 0.00390 D24 D25 D26 D27 D28 1 -0.00122 0.00095 -0.00109 -0.00620 -0.14255 D29 D30 D31 D32 D33 1 0.04329 -0.13309 0.05274 -0.13478 0.05105 D34 D35 D36 D37 D38 1 -0.01122 0.19541 -0.18920 0.01743 -0.02003 D39 D40 D41 D42 D43 1 -0.01814 0.16066 0.16255 0.03904 0.02786 D44 D45 D46 D47 D48 1 -0.16484 -0.17601 0.04464 0.04315 -0.05168 D49 1 -0.04293 RFO step: Lambda0=5.365809116D-10 Lambda=-7.90696945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078512 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00001 0.00000 -0.00001 -0.00001 2.63947 R2 2.63477 0.00005 0.00000 0.00000 0.00000 2.63477 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 4.97950 -0.00006 0.00000 0.00029 0.00029 4.97980 R5 4.99157 0.00002 0.00000 0.00063 0.00063 4.99220 R6 2.63505 0.00001 0.00000 0.00000 0.00000 2.63505 R7 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R8 4.97454 0.00005 0.00000 0.00071 0.00071 4.97526 R9 4.99038 0.00010 0.00000 0.00070 0.00070 4.99108 R10 2.81535 0.00000 0.00000 -0.00002 -0.00002 2.81533 R11 2.08300 -0.00003 0.00000 0.00000 0.00000 2.08300 R12 4.09756 0.00006 0.00000 0.00051 0.00051 4.09807 R13 4.57900 -0.00002 0.00000 0.00016 0.00016 4.57916 R14 2.87623 0.00001 0.00000 0.00000 0.00000 2.87622 R15 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R16 2.12414 0.00001 0.00000 -0.00002 -0.00002 2.12412 R17 2.81502 0.00004 0.00000 0.00001 0.00001 2.81503 R18 2.12406 0.00001 0.00000 0.00006 0.00006 2.12412 R19 2.12812 0.00000 0.00000 -0.00003 -0.00003 2.12809 R20 2.08289 -0.00001 0.00000 0.00002 0.00002 2.08291 R21 4.10443 -0.00008 0.00000 -0.00032 -0.00032 4.10411 R22 4.57571 0.00011 0.00000 0.00020 0.00020 4.57592 R23 4.83514 0.00007 0.00000 0.00100 0.00100 4.83614 R24 4.55938 0.00002 0.00000 0.00154 0.00154 4.56092 R25 4.57597 -0.00007 0.00000 -0.00493 -0.00493 4.57104 R26 5.09665 0.00000 0.00000 -0.00484 -0.00484 5.09182 R27 2.66480 0.00000 0.00000 0.00001 0.00001 2.66481 R28 2.81234 0.00000 0.00000 -0.00001 -0.00001 2.81233 R29 2.06467 0.00001 0.00000 0.00000 0.00000 2.06467 R30 2.81204 -0.00008 0.00000 0.00004 0.00004 2.81207 R31 2.06458 -0.00005 0.00000 0.00001 0.00001 2.06459 R32 2.66367 0.00001 0.00000 0.00000 0.00000 2.66367 R33 2.30642 -0.00001 0.00000 0.00000 0.00000 2.30642 R34 2.66402 -0.00003 0.00000 -0.00002 -0.00002 2.66400 R35 2.30640 -0.00002 0.00000 0.00000 0.00000 2.30641 A1 2.06164 -0.00003 0.00000 0.00006 0.00006 2.06170 A2 2.10120 0.00001 0.00000 -0.00001 -0.00001 2.10119 A3 2.10783 0.00001 0.00000 -0.00004 -0.00004 2.10779 A4 2.06161 0.00002 0.00000 -0.00002 -0.00002 2.06160 A5 2.10125 -0.00001 0.00000 0.00001 0.00001 2.10126 A6 2.10767 0.00000 0.00000 0.00003 0.00003 2.10769 A7 2.08950 0.00002 0.00000 -0.00009 -0.00009 2.08941 A8 2.10273 -0.00003 0.00000 -0.00003 -0.00003 2.10270 A9 2.02172 0.00001 0.00000 0.00001 0.00001 2.02174 A10 1.98148 -0.00003 0.00000 0.00004 0.00003 1.98151 A11 1.87329 0.00001 0.00000 -0.00011 -0.00011 1.87318 A12 1.92374 0.00001 0.00000 0.00002 0.00002 1.92375 A13 1.90535 0.00001 0.00000 0.00000 0.00000 1.90535 A14 1.91974 0.00002 0.00000 0.00000 0.00000 1.91974 A15 1.85533 -0.00002 0.00000 0.00006 0.00006 1.85539 A16 1.98124 0.00001 0.00000 0.00000 0.00000 1.98124 A17 1.92029 -0.00002 0.00000 -0.00002 -0.00002 1.92027 A18 1.90538 0.00000 0.00000 0.00008 0.00008 1.90546 A19 1.92380 0.00003 0.00000 -0.00022 -0.00022 1.92357 A20 1.87314 -0.00002 0.00000 0.00021 0.00021 1.87335 A21 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A22 2.08926 -0.00001 0.00000 0.00022 0.00022 2.08948 A23 2.10278 0.00001 0.00000 -0.00012 -0.00012 2.10265 A24 2.02228 -0.00001 0.00000 -0.00010 -0.00010 2.02218 A25 1.86732 -0.00006 0.00000 0.00001 0.00001 1.86734 A26 2.19858 -0.00001 0.00000 -0.00003 -0.00003 2.19855 A27 2.10126 0.00006 0.00000 -0.00001 -0.00001 2.10125 A28 1.86720 0.00006 0.00000 -0.00002 -0.00002 1.86718 A29 2.19885 0.00003 0.00000 -0.00007 -0.00007 2.19878 A30 2.10211 -0.00006 0.00000 -0.00001 -0.00001 2.10211 A31 1.90324 0.00001 0.00000 0.00000 0.00000 1.90324 A32 2.35358 -0.00001 0.00000 0.00001 0.00001 2.35360 A33 2.02636 -0.00001 0.00000 -0.00002 -0.00002 2.02634 A34 1.90335 -0.00001 0.00000 0.00001 0.00001 1.90336 A35 2.35381 0.00000 0.00000 0.00001 0.00001 2.35381 A36 2.02602 0.00001 0.00000 -0.00001 -0.00001 2.02600 A37 1.88350 -0.00001 0.00000 0.00001 0.00001 1.88351 D1 -0.00193 0.00006 0.00000 0.00031 0.00031 -0.00162 D2 -2.97457 0.00003 0.00000 0.00017 0.00017 -2.97439 D3 2.97161 0.00002 0.00000 0.00034 0.00034 2.97195 D4 -0.00103 -0.00001 0.00000 0.00020 0.00020 -0.00083 D5 -0.59827 -0.00005 0.00000 0.00032 0.00032 -0.59795 D6 2.94944 -0.00004 0.00000 0.00037 0.00037 2.94980 D7 2.71205 -0.00001 0.00000 0.00029 0.00029 2.71233 D8 -0.02344 0.00000 0.00000 0.00033 0.00033 -0.02310 D9 0.59914 0.00000 0.00000 -0.00004 -0.00004 0.59910 D10 -2.94972 0.00000 0.00000 -0.00034 -0.00034 -2.95006 D11 -2.71206 0.00002 0.00000 0.00009 0.00009 -2.71196 D12 0.02227 0.00002 0.00000 -0.00020 -0.00020 0.02207 D13 -0.57042 -0.00003 0.00000 -0.00092 -0.00092 -0.57134 D14 1.53678 -0.00002 0.00000 -0.00099 -0.00099 1.53580 D15 -2.73296 -0.00004 0.00000 -0.00096 -0.00096 -2.73393 D16 2.96019 -0.00002 0.00000 -0.00063 -0.00063 2.95956 D17 -1.21579 -0.00002 0.00000 -0.00069 -0.00069 -1.21649 D18 0.79764 -0.00004 0.00000 -0.00067 -0.00067 0.79697 D19 -0.00363 0.00002 0.00000 0.00147 0.00147 -0.00216 D20 -2.16867 -0.00001 0.00000 0.00178 0.00178 -2.16689 D21 2.08510 0.00000 0.00000 0.00179 0.00179 2.08688 D22 -2.09268 0.00002 0.00000 0.00159 0.00159 -2.09108 D23 2.02547 -0.00001 0.00000 0.00190 0.00190 2.02737 D24 -0.00395 0.00000 0.00000 0.00191 0.00191 -0.00204 D25 2.16109 0.00003 0.00000 0.00152 0.00152 2.16260 D26 -0.00395 0.00000 0.00000 0.00183 0.00183 -0.00212 D27 -2.03337 0.00001 0.00000 0.00184 0.00184 -2.03154 D28 0.57542 0.00002 0.00000 -0.00127 -0.00127 0.57415 D29 -2.95420 0.00000 0.00000 -0.00132 -0.00132 -2.95552 D30 2.73855 0.00002 0.00000 -0.00147 -0.00147 2.73708 D31 -0.79106 0.00000 0.00000 -0.00152 -0.00152 -0.79259 D32 -1.53157 0.00002 0.00000 -0.00151 -0.00151 -1.53308 D33 1.22200 0.00001 0.00000 -0.00156 -0.00156 1.22044 D34 0.00051 -0.00006 0.00000 -0.00006 -0.00006 0.00045 D35 2.63979 -0.00002 0.00000 -0.00026 -0.00026 2.63953 D36 -2.63652 -0.00006 0.00000 -0.00002 -0.00002 -2.63654 D37 0.00276 -0.00001 0.00000 -0.00022 -0.00022 0.00254 D38 0.00967 0.00005 0.00000 -0.00021 -0.00021 0.00945 D39 -3.12927 0.00002 0.00000 -0.00029 -0.00029 -3.12955 D40 2.68047 0.00003 0.00000 -0.00026 -0.00026 2.68021 D41 -0.45846 -0.00001 0.00000 -0.00033 -0.00033 -0.45879 D42 -0.01054 0.00005 0.00000 0.00032 0.00032 -0.01022 D43 3.12720 0.00007 0.00000 0.00077 0.00077 3.12797 D44 -2.68326 -0.00002 0.00000 0.00053 0.00053 -2.68273 D45 0.45448 0.00000 0.00000 0.00097 0.00097 0.45545 D46 -0.01626 -0.00002 0.00000 0.00042 0.00042 -0.01584 D47 3.12323 0.00001 0.00000 0.00047 0.00047 3.12371 D48 0.01658 -0.00002 0.00000 -0.00045 -0.00045 0.01613 D49 -3.12197 -0.00003 0.00000 -0.00081 -0.00081 -3.12278 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004438 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-3.950602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109670 0.211276 0.006682 2 6 0 -0.110680 0.218435 1.403408 3 6 0 1.117742 0.174470 2.061759 4 6 0 2.300339 0.856055 1.464739 5 6 0 2.300549 0.850813 -0.057283 6 6 0 1.119579 0.162571 -0.649468 7 1 0 -1.049547 0.084401 -0.549553 8 1 0 -1.051420 0.098045 1.959618 9 1 0 1.163444 -0.002733 3.148738 10 1 0 2.293854 1.920984 1.830827 11 1 0 3.250201 0.395409 1.850776 12 1 0 3.251314 0.389625 -0.440436 13 1 0 2.291996 1.913161 -0.430823 14 1 0 1.166995 -0.025917 -1.734428 15 6 0 1.502884 -1.861860 1.423108 16 6 0 1.508027 -1.868932 0.012978 17 6 0 2.918090 -1.995133 1.863826 18 1 0 0.689303 -2.210540 2.063605 19 6 0 2.926283 -2.007200 -0.415777 20 1 0 0.698407 -2.221913 -0.630097 21 8 0 3.748934 -2.067233 0.727455 22 8 0 3.480959 -2.054378 2.945168 23 8 0 3.497266 -2.078921 -1.492089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396745 0.000000 3 C 2.394000 1.394410 0.000000 4 C 2.889605 2.494661 1.489808 0.000000 5 C 2.494444 2.889212 2.519288 1.522031 0.000000 6 C 1.394259 2.393942 2.711254 2.518926 1.489648 7 H 1.099483 2.171058 3.394732 3.984289 3.471722 8 H 2.171100 1.099480 2.172910 3.471855 3.983748 9 H 3.396930 2.172207 1.102276 2.205878 3.507152 10 H 3.468074 2.977104 2.118226 1.126116 2.170316 11 H 3.837098 3.395141 2.154231 1.124036 2.179431 12 H 3.395281 3.838238 3.295360 2.179817 1.124035 13 H 2.975873 3.465451 3.258049 2.170414 1.126139 14 H 2.172003 3.396789 3.801791 3.506710 2.205995 15 C 2.984038 2.632793 2.168605 2.832795 3.191617 16 C 2.635194 2.985064 2.919815 3.187621 2.833732 17 C 4.181454 3.779592 2.826236 2.944514 3.488757 18 H 3.276352 2.641164 2.423187 3.515406 4.057851 19 C 3.783797 4.181630 3.764132 3.482295 2.947592 20 H 2.641758 3.277966 3.628303 4.053198 3.512352 21 O 4.538716 4.536278 3.705236 3.344792 3.350914 22 O 5.163381 4.521346 3.366447 3.472197 4.341453 23 O 4.527836 5.165174 4.834226 4.334691 3.474786 6 7 8 9 10 6 C 0.000000 7 H 2.172832 0.000000 8 H 3.394810 2.509209 0.000000 9 H 3.802055 4.310716 2.515907 0.000000 10 H 3.259265 4.496396 3.811897 2.591410 0.000000 11 H 3.293173 4.934180 4.313261 2.489533 1.800660 12 H 2.153960 4.313058 4.935463 4.170768 2.901797 13 H 2.118238 3.811084 4.493026 4.213969 2.261664 14 H 1.102231 2.515781 4.310767 4.883222 4.215600 15 C 2.922467 3.767522 3.263976 2.559174 3.886100 16 C 2.171804 3.266976 3.769507 3.665300 4.276162 17 C 3.769214 5.088320 4.488606 2.949481 3.965695 18 H 3.630091 3.888309 2.893181 2.505341 4.438272 19 C 2.833143 4.494431 5.088878 4.453229 4.569226 20 H 2.421472 2.894981 3.892394 4.406882 5.075943 21 O 3.712338 5.411626 5.408333 4.099943 4.386407 22 O 4.838635 6.108431 5.113384 3.101864 4.295868 23 O 3.374565 5.122679 6.110975 5.594153 5.337528 11 12 13 14 15 11 H 0.000000 12 H 2.291219 0.000000 13 H 2.903002 1.800429 0.000000 14 H 4.167847 2.488267 2.593268 0.000000 15 C 2.886396 3.405728 4.279081 3.667906 0.000000 16 C 3.397045 2.888895 3.887903 2.562505 1.410157 17 C 2.413537 3.332826 4.575168 4.459997 1.488222 18 H 3.659845 4.426621 5.078947 4.407473 1.092579 19 C 3.318843 2.418889 3.971369 2.959631 2.329954 20 H 4.417778 3.656971 4.435997 2.502302 2.234384 21 O 2.752307 2.765456 4.394065 4.110261 2.360266 22 O 2.693028 4.181890 5.343436 5.600687 2.503300 23 O 4.166305 2.694473 4.302984 3.115078 3.538792 16 17 18 19 20 16 C 0.000000 17 C 2.330202 0.000000 18 H 2.234296 2.248067 0.000000 19 C 1.488085 2.279649 3.345558 0.000000 20 H 1.092532 3.346352 2.693741 2.248437 0.000000 21 O 2.360395 1.409553 3.341733 1.409729 3.342543 22 O 3.539009 1.220505 2.931703 3.406734 4.533562 23 O 2.503276 3.406556 4.532652 1.220497 2.932079 21 22 23 21 O 0.000000 22 O 2.233882 0.000000 23 O 2.233797 4.437354 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 -2.308164 0.693084 -0.665996 2 6 0 -2.304231 -0.703652 -0.662761 3 6 0 -1.366768 -1.356392 0.136910 4 6 0 -0.963327 -0.757859 1.440183 5 6 0 -0.970002 0.764155 1.437935 6 6 0 -1.375848 1.354842 0.132014 7 1 0 -2.916990 1.245881 -1.395797 8 1 0 -2.910499 -1.263312 -1.389449 9 1 0 -1.205646 -2.442201 0.036554 10 1 0 -1.687388 -1.129644 2.218416 11 1 0 0.049892 -1.137287 1.744945 12 1 0 0.039000 1.153906 1.743650 13 1 0 -1.698880 1.131986 2.213580 14 1 0 -1.220633 2.440988 0.026612 15 6 0 0.292233 -0.705219 -1.098621 16 6 0 0.291189 0.704937 -1.098979 17 6 0 1.426073 -1.139041 -0.237802 18 1 0 -0.065237 -1.347393 -1.907050 19 6 0 1.424724 1.140607 -0.238928 20 1 0 -0.069211 1.346346 -1.906650 21 8 0 2.078050 0.001313 0.273430 22 8 0 1.887443 -2.217586 0.099113 23 8 0 1.885797 2.219768 0.096390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201603 0.8806150 0.6752566 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 424.7185906230 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= 12.518306 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390456 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276840 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411728 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373710 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374068 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.528D-04 DiagD=F ESCF= -1.374279 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.226D-04 DiagD=F ESCF= -1.374187 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.168D-04 DiagD=F ESCF= -1.374189 Diff=-0.199D-05 RMSDP= 0.169D-04. It= 10 PL= 0.812D-05 DiagD=F ESCF= -1.374192 Diff=-0.320D-05 RMSDP= 0.424D-05. It= 11 PL= 0.742D-05 DiagD=F ESCF= -1.374191 Diff= 0.102D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.543D-05 DiagD=F ESCF= -1.374191 Diff=-0.162D-06 RMSDP= 0.919D-05. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.374191 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.562D-05 DiagD=F ESCF= -1.374191 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.446D-05 DiagD=F ESCF= -1.374191 Diff=-0.119D-06 RMSDP= 0.918D-05. It= 16 PL= 0.704D-06 DiagD=F ESCF= -1.374192 Diff=-0.740D-06 RMSDP= 0.133D-06. It= 17 PL= 0.375D-06 DiagD=F ESCF= -1.374191 Diff= 0.578D-06 RMSDP= 0.988D-07. Energy= -0.050501585050 NIter= 18. Dipole moment= -2.075298 -0.002027 -0.699026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036584 0.000101972 -0.000003184 2 6 -0.000039475 0.000039697 0.000003217 3 6 -0.000006579 0.000069297 0.000003164 4 6 0.000001637 -0.000005490 -0.000007088 5 6 0.000020176 -0.000042961 -0.000027701 6 6 0.000021580 -0.000013485 0.000016315 7 1 0.000000704 0.000010704 -0.000001146 8 1 -0.000001624 0.000004946 0.000001486 9 1 -0.000002372 -0.000012384 -0.000004555 10 1 0.000003748 0.000002461 -0.000006029 11 1 0.000021814 0.000068469 0.000042514 12 1 0.000020116 -0.000002843 0.000012589 13 1 -0.000019245 0.000004844 0.000013071 14 1 0.000016817 -0.000038522 0.000015422 15 6 0.000057340 -0.000076033 -0.000011538 16 6 -0.000025543 -0.000029762 0.000015198 17 6 -0.000012081 -0.000058721 -0.000021666 18 1 -0.000009255 -0.000007237 0.000010952 19 6 -0.000049214 0.000055655 -0.000009545 20 1 0.000052632 -0.000112235 -0.000011834 21 8 -0.000000224 0.000017317 -0.000025029 22 8 -0.000004403 -0.000006382 -0.000008017 23 8 -0.000009964 0.000030689 0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112235 RMS 0.000032475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121454 RMS 0.000031211 Search for a saddle point. Step number 20 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.03674 0.00324 0.00571 0.01079 0.01375 Eigenvalues --- 0.01567 0.01624 0.01944 0.02241 0.02438 Eigenvalues --- 0.02668 0.02926 0.03325 0.03629 0.03792 Eigenvalues --- 0.04448 0.04748 0.05153 0.05668 0.07784 Eigenvalues --- 0.08176 0.08370 0.08575 0.08927 0.10009 Eigenvalues --- 0.10782 0.11319 0.11499 0.11764 0.12878 Eigenvalues --- 0.13256 0.15192 0.17355 0.17422 0.18473 Eigenvalues --- 0.21030 0.22054 0.24886 0.29247 0.29397 Eigenvalues --- 0.30822 0.31897 0.32216 0.32695 0.33075 Eigenvalues --- 0.35691 0.35843 0.36090 0.36842 0.38148 Eigenvalues --- 0.40297 0.41550 0.42986 0.45588 0.46785 Eigenvalues --- 0.47909 0.52202 0.54249 0.68524 0.69099 Eigenvalues --- 0.76943 1.14486 1.187091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06503 -0.07080 0.00350 0.14306 -0.06570 R6 R7 R8 R9 R10 1 -0.06908 0.00281 0.12298 -0.04242 -0.01885 R11 R12 R13 R14 R15 1 -0.01872 0.39558 0.16059 0.00573 0.00190 R16 R17 R18 R19 R20 1 0.00019 -0.02038 0.00076 0.00242 -0.00774 R21 R22 R23 R24 R25 1 0.47504 0.17875 0.20617 0.07412 0.07861 R26 R27 R28 R29 R30 1 -0.03785 -0.07916 -0.00426 -0.02131 -0.01114 R31 R32 R33 R34 R35 1 -0.02418 0.00113 0.00162 0.00769 0.00207 A1 A2 A3 A4 A5 1 0.03035 -0.03449 0.00602 0.02202 -0.03167 A6 A7 A8 A9 A10 1 0.01020 0.02452 0.02103 0.02689 0.02531 A11 A12 A13 A14 A15 1 -0.01100 -0.01367 -0.00865 -0.00279 0.00974 A16 A17 A18 A19 A20 1 0.02534 0.00043 -0.01195 -0.01320 -0.01161 A21 A22 A23 A24 A25 1 0.00974 0.02450 0.02136 0.02159 0.01359 A26 A27 A28 A29 A30 1 0.05815 0.01596 0.01643 0.05736 0.02627 A31 A32 A33 A34 A35 1 -0.01112 0.00612 0.00500 -0.01155 0.01786 A36 A37 D1 D2 D3 1 -0.00634 -0.00643 -0.00630 -0.01112 0.00695 D4 D5 D6 D7 D8 1 0.00212 0.15052 -0.04427 0.14128 -0.05351 D9 D10 D11 D12 D13 1 -0.13874 0.07063 -0.13811 0.07125 0.13360 D14 D15 D16 D17 D18 1 0.13086 0.12919 -0.06508 -0.06782 -0.06949 D19 D20 D21 D22 D23 1 0.00325 0.00168 -0.00340 0.00685 0.00528 D24 D25 D26 D27 D28 1 0.00020 0.00169 0.00012 -0.00496 -0.14374 D29 D30 D31 D32 D33 1 0.04228 -0.13471 0.05131 -0.13647 0.04955 D34 D35 D36 D37 D38 1 -0.01070 0.19609 -0.18854 0.01825 -0.02073 D39 D40 D41 D42 D43 1 -0.01888 0.15989 0.16173 0.03885 0.02782 D44 D45 D46 D47 D48 1 -0.16514 -0.17617 0.04521 0.04377 -0.05192 D49 1 -0.04327 RFO step: Lambda0=9.800640507D-11 Lambda=-1.01661279D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168388 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 0.00000 0.00000 0.00001 0.00001 2.63948 R2 2.63477 0.00004 0.00000 0.00003 0.00003 2.63480 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.97980 -0.00007 0.00000 0.00022 0.00022 4.98002 R5 4.99220 0.00002 0.00000 0.00098 0.00099 4.99318 R6 2.63505 0.00000 0.00000 -0.00001 -0.00001 2.63504 R7 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07770 R8 4.97526 0.00003 0.00000 0.00178 0.00178 4.97704 R9 4.99108 0.00009 0.00000 0.00281 0.00281 4.99388 R10 2.81533 0.00001 0.00000 -0.00001 -0.00001 2.81531 R11 2.08300 -0.00003 0.00000 0.00002 0.00002 2.08302 R12 4.09807 0.00005 0.00000 0.00082 0.00082 4.09889 R13 4.57916 -0.00001 0.00000 0.00025 0.00026 4.57941 R14 2.87622 0.00001 0.00000 0.00002 0.00002 2.87624 R15 2.12805 0.00000 0.00000 0.00003 0.00003 2.12808 R16 2.12412 0.00001 0.00000 -0.00004 -0.00004 2.12408 R17 2.81503 0.00004 0.00000 0.00005 0.00005 2.81508 R18 2.12412 0.00001 0.00000 0.00004 0.00004 2.12416 R19 2.12809 0.00000 0.00000 -0.00003 -0.00003 2.12807 R20 2.08291 -0.00001 0.00000 0.00001 0.00001 2.08292 R21 4.10411 -0.00007 0.00000 -0.00047 -0.00047 4.10365 R22 4.57592 0.00012 0.00000 0.00149 0.00148 4.57740 R23 4.83614 0.00005 0.00000 0.00102 0.00102 4.83716 R24 4.56092 0.00002 0.00000 0.00276 0.00276 4.56369 R25 4.57104 -0.00004 0.00000 -0.00506 -0.00506 4.56598 R26 5.09182 0.00001 0.00000 -0.00217 -0.00217 5.08965 R27 2.66481 -0.00001 0.00000 -0.00001 -0.00001 2.66480 R28 2.81233 0.00000 0.00000 0.00000 0.00000 2.81233 R29 2.06467 0.00000 0.00000 0.00002 0.00002 2.06470 R30 2.81207 -0.00008 0.00000 0.00003 0.00003 2.81210 R31 2.06459 -0.00005 0.00000 0.00001 0.00001 2.06459 R32 2.66367 0.00002 0.00000 0.00001 0.00001 2.66368 R33 2.30642 -0.00001 0.00000 0.00000 0.00000 2.30642 R34 2.66400 -0.00003 0.00000 -0.00003 -0.00003 2.66398 R35 2.30641 -0.00002 0.00000 0.00000 0.00000 2.30640 A1 2.06170 -0.00003 0.00000 0.00007 0.00007 2.06177 A2 2.10119 0.00001 0.00000 -0.00001 -0.00001 2.10118 A3 2.10779 0.00001 0.00000 -0.00007 -0.00007 2.10772 A4 2.06160 0.00002 0.00000 -0.00011 -0.00011 2.06148 A5 2.10126 -0.00001 0.00000 0.00004 0.00004 2.10131 A6 2.10769 0.00000 0.00000 0.00008 0.00008 2.10777 A7 2.08941 0.00002 0.00000 -0.00027 -0.00027 2.08914 A8 2.10270 -0.00002 0.00000 0.00002 0.00002 2.10272 A9 2.02174 0.00001 0.00000 0.00004 0.00004 2.02177 A10 1.98151 -0.00003 0.00000 -0.00005 -0.00005 1.98147 A11 1.87318 0.00001 0.00000 -0.00023 -0.00023 1.87295 A12 1.92375 0.00001 0.00000 0.00015 0.00015 1.92390 A13 1.90535 0.00002 0.00000 -0.00008 -0.00008 1.90527 A14 1.91974 0.00002 0.00000 0.00013 0.00013 1.91987 A15 1.85539 -0.00002 0.00000 0.00006 0.00006 1.85545 A16 1.98124 0.00001 0.00000 0.00001 0.00001 1.98124 A17 1.92027 -0.00003 0.00000 -0.00003 -0.00003 1.92024 A18 1.90546 0.00000 0.00000 0.00003 0.00003 1.90548 A19 1.92357 0.00003 0.00000 -0.00010 -0.00010 1.92347 A20 1.87335 -0.00002 0.00000 0.00020 0.00020 1.87355 A21 1.85502 0.00000 0.00000 -0.00010 -0.00010 1.85491 A22 2.08948 -0.00001 0.00000 0.00016 0.00016 2.08964 A23 2.10265 0.00001 0.00000 -0.00010 -0.00010 2.10256 A24 2.02218 0.00000 0.00000 -0.00008 -0.00008 2.02209 A25 1.86734 -0.00005 0.00000 -0.00002 -0.00002 1.86732 A26 2.19855 -0.00001 0.00000 -0.00003 -0.00004 2.19852 A27 2.10125 0.00005 0.00000 -0.00006 -0.00006 2.10119 A28 1.86718 0.00006 0.00000 0.00001 0.00001 1.86719 A29 2.19878 0.00003 0.00000 -0.00005 -0.00005 2.19873 A30 2.10211 -0.00006 0.00000 -0.00015 -0.00014 2.10196 A31 1.90324 0.00001 0.00000 0.00002 0.00002 1.90326 A32 2.35360 -0.00001 0.00000 0.00002 0.00002 2.35362 A33 2.02634 -0.00001 0.00000 -0.00004 -0.00004 2.02630 A34 1.90336 -0.00001 0.00000 -0.00001 -0.00001 1.90336 A35 2.35381 -0.00001 0.00000 0.00001 0.00001 2.35382 A36 2.02600 0.00001 0.00000 0.00000 0.00000 2.02600 A37 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 D1 -0.00162 0.00005 0.00000 0.00055 0.00055 -0.00107 D2 -2.97439 0.00004 0.00000 0.00047 0.00047 -2.97392 D3 2.97195 0.00001 0.00000 0.00050 0.00050 2.97244 D4 -0.00083 -0.00001 0.00000 0.00042 0.00042 -0.00041 D5 -0.59795 -0.00006 0.00000 0.00008 0.00008 -0.59787 D6 2.94980 -0.00004 0.00000 0.00016 0.00016 2.94996 D7 2.71233 -0.00001 0.00000 0.00012 0.00012 2.71246 D8 -0.02310 0.00000 0.00000 0.00020 0.00020 -0.02290 D9 0.59910 0.00001 0.00000 0.00044 0.00044 0.59953 D10 -2.95006 0.00000 0.00000 -0.00016 -0.00016 -2.95021 D11 -2.71196 0.00002 0.00000 0.00051 0.00051 -2.71145 D12 0.02207 0.00002 0.00000 -0.00009 -0.00009 0.02199 D13 -0.57134 -0.00004 0.00000 -0.00208 -0.00208 -0.57342 D14 1.53580 -0.00003 0.00000 -0.00236 -0.00236 1.53343 D15 -2.73393 -0.00004 0.00000 -0.00234 -0.00234 -2.73627 D16 2.95956 -0.00003 0.00000 -0.00151 -0.00151 2.95804 D17 -1.21649 -0.00002 0.00000 -0.00180 -0.00180 -1.21828 D18 0.79697 -0.00004 0.00000 -0.00177 -0.00177 0.79520 D19 -0.00216 0.00002 0.00000 0.00253 0.00253 0.00037 D20 -2.16689 -0.00001 0.00000 0.00268 0.00268 -2.16421 D21 2.08688 0.00000 0.00000 0.00280 0.00280 2.08969 D22 -2.09108 0.00002 0.00000 0.00290 0.00290 -2.08818 D23 2.02737 -0.00002 0.00000 0.00305 0.00305 2.03042 D24 -0.00204 0.00000 0.00000 0.00318 0.00318 0.00114 D25 2.16260 0.00003 0.00000 0.00280 0.00280 2.16540 D26 -0.00212 -0.00001 0.00000 0.00295 0.00295 0.00082 D27 -2.03154 0.00001 0.00000 0.00307 0.00307 -2.02847 D28 0.57415 0.00002 0.00000 -0.00174 -0.00174 0.57241 D29 -2.95552 0.00001 0.00000 -0.00182 -0.00182 -2.95734 D30 2.73708 0.00002 0.00000 -0.00185 -0.00185 2.73523 D31 -0.79259 0.00001 0.00000 -0.00193 -0.00193 -0.79452 D32 -1.53308 0.00003 0.00000 -0.00191 -0.00191 -1.53500 D33 1.22044 0.00002 0.00000 -0.00200 -0.00200 1.21844 D34 0.00045 -0.00005 0.00000 0.00041 0.00041 0.00086 D35 2.63953 -0.00001 0.00000 0.00001 0.00001 2.63954 D36 -2.63654 -0.00006 0.00000 0.00066 0.00066 -2.63588 D37 0.00254 -0.00001 0.00000 0.00026 0.00026 0.00280 D38 0.00945 0.00005 0.00000 -0.00061 -0.00061 0.00885 D39 -3.12955 0.00002 0.00000 -0.00082 -0.00082 -3.13038 D40 2.68021 0.00003 0.00000 -0.00083 -0.00083 2.67938 D41 -0.45879 0.00000 0.00000 -0.00105 -0.00105 -0.45984 D42 -0.01022 0.00004 0.00000 -0.00008 -0.00008 -0.01030 D43 3.12797 0.00006 0.00000 0.00016 0.00016 3.12813 D44 -2.68273 -0.00003 0.00000 0.00026 0.00026 -2.68248 D45 0.45545 -0.00001 0.00000 0.00050 0.00050 0.45595 D46 -0.01584 -0.00002 0.00000 0.00055 0.00055 -0.01529 D47 3.12371 0.00001 0.00000 0.00072 0.00072 3.12443 D48 0.01613 -0.00002 0.00000 -0.00030 -0.00030 0.01583 D49 -3.12278 -0.00003 0.00000 -0.00049 -0.00049 -3.12326 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005972 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-5.082231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109451 0.211730 0.006555 2 6 0 -0.111191 0.218642 1.403288 3 6 0 1.116954 0.174459 2.062132 4 6 0 2.299487 0.856646 1.465691 5 6 0 2.301393 0.849621 -0.056332 6 6 0 1.120081 0.162371 -0.649054 7 1 0 -1.049118 0.085494 -0.550186 8 1 0 -1.052212 0.098305 1.959022 9 1 0 1.162210 -0.002797 3.149130 10 1 0 2.291036 1.922038 1.830445 11 1 0 3.249480 0.397778 1.853452 12 1 0 3.251879 0.386465 -0.437859 13 1 0 2.295077 1.911521 -0.431148 14 1 0 1.167757 -0.025813 -1.734060 15 6 0 1.503555 -1.861928 1.423078 16 6 0 1.507494 -1.869209 0.012951 17 6 0 2.919207 -1.994513 1.862574 18 1 0 0.690735 -2.211085 2.064301 19 6 0 2.925396 -2.007498 -0.417019 20 1 0 0.697443 -2.222649 -0.629337 21 8 0 3.749038 -2.067225 0.725498 22 8 0 3.483136 -2.052642 2.943423 23 8 0 3.495464 -2.079225 -1.493813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.393920 1.394405 0.000000 4 C 2.889287 2.494456 1.489801 0.000000 5 C 2.494600 2.889495 2.519251 1.522040 0.000000 6 C 1.394277 2.394014 2.711215 2.518961 1.489675 7 H 1.099486 2.171059 3.394700 3.983917 3.471845 8 H 2.171126 1.099473 2.172949 3.471648 3.984067 9 H 3.396899 2.172222 1.102285 2.205903 3.507041 10 H 3.466131 2.975688 2.118061 1.126133 2.170279 11 H 3.837716 3.395416 2.154319 1.124014 2.179520 12 H 3.395082 3.837737 3.294360 2.179822 1.124056 13 H 2.977016 3.467148 3.259110 2.170432 1.126125 14 H 2.171964 3.396824 3.801811 3.506844 2.205967 15 C 2.984691 2.633735 2.169037 2.833014 3.190250 16 C 2.635310 2.985347 2.920316 3.188730 2.833216 17 C 4.181517 3.780517 2.827080 2.944602 3.486114 18 H 3.277903 2.642649 2.423322 3.515308 4.056996 19 C 3.783476 4.182114 3.765315 3.484205 2.946626 20 H 2.642279 3.278010 3.628515 4.054349 3.512809 21 O 4.538552 4.537175 3.706698 3.346358 3.348869 22 O 5.163260 4.522159 3.366819 3.471120 4.337992 23 O 4.527140 5.165399 4.835406 4.336862 3.474234 6 7 8 9 10 6 C 0.000000 7 H 2.172811 0.000000 8 H 3.394852 2.509242 0.000000 9 H 3.802008 4.310766 2.515997 0.000000 10 H 3.258141 4.494099 3.810491 2.591943 0.000000 11 H 3.294282 4.934870 4.313396 2.489165 1.800698 12 H 2.153924 4.312978 4.934903 4.169500 2.902827 13 H 2.118401 3.812110 4.494998 4.215019 2.261620 14 H 1.102236 2.515647 4.310744 4.883248 4.214448 15 C 2.922083 3.768602 3.265224 2.559715 3.886447 16 C 2.171557 3.267148 3.769668 3.665834 4.276772 17 C 3.767928 5.088757 4.490140 2.951135 3.966737 18 H 3.630417 3.890618 2.895208 2.505131 4.438283 19 C 2.832197 4.493898 5.089336 4.454781 4.571079 20 H 2.422257 2.895560 3.892007 4.406877 5.076268 21 O 3.711052 5.411458 5.409538 4.102138 4.388724 22 O 4.836962 6.108867 5.115173 3.103365 4.296266 23 O 3.373547 5.121491 6.111061 5.595762 5.339611 11 12 13 14 15 11 H 0.000000 12 H 2.291340 0.000000 13 H 2.902016 1.800364 0.000000 14 H 4.169322 2.488710 2.592623 0.000000 15 C 2.887862 3.402204 4.278267 3.667642 0.000000 16 C 3.400175 2.886897 3.887342 2.562338 1.410151 17 C 2.414999 3.327419 4.572504 4.458602 1.488223 18 H 3.660300 4.423519 5.079080 4.408005 1.092590 19 C 3.323465 2.416213 3.969409 2.958204 2.329975 20 H 4.420833 3.656403 4.436560 2.503536 2.234355 21 O 2.756461 2.760644 4.391156 4.108503 2.360289 22 O 2.692060 4.175618 5.339831 5.598916 2.503310 23 O 4.171359 2.693325 4.300725 3.113269 3.538810 16 17 18 19 20 16 C 0.000000 17 C 2.330181 0.000000 18 H 2.234280 2.248040 0.000000 19 C 1.488101 2.279639 3.345460 0.000000 20 H 1.092536 3.346326 2.693671 2.248364 0.000000 21 O 2.360393 1.409557 3.341602 1.409716 3.342449 22 O 3.538993 1.220503 2.931802 3.406711 4.533607 23 O 2.503292 3.406550 4.532556 1.220495 2.932031 21 22 23 21 O 0.000000 22 O 2.233855 0.000000 23 O 2.233783 4.437333 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 2.307388 -0.696894 -0.664352 2 6 0 2.305811 0.699856 -0.663493 3 6 0 1.369193 1.355395 0.134868 4 6 0 0.965124 0.759606 1.439196 5 6 0 0.967178 -0.762432 1.438639 6 6 0 1.373337 -1.355817 0.134008 7 1 0 2.915836 -1.251948 -1.392759 8 1 0 2.913247 1.257293 -1.390904 9 1 0 1.209926 2.441330 0.032822 10 1 0 1.691344 1.129980 2.216115 11 1 0 -0.046509 1.142579 1.744709 12 1 0 -0.043570 -1.148758 1.743011 13 1 0 1.693454 -1.131639 2.216049 14 1 0 1.216610 -2.441913 0.030300 15 6 0 -0.291627 0.704675 -1.099215 16 6 0 -0.291846 -0.705476 -1.098826 17 6 0 -1.424853 1.139938 -0.238313 18 1 0 0.066011 1.346075 -1.908197 19 6 0 -1.425899 -1.139701 -0.238698 20 1 0 0.067782 -1.347594 -1.906283 21 8 0 -2.078209 0.000430 0.273056 22 8 0 -1.884767 2.219057 0.098748 23 8 0 -1.887894 -2.218275 0.097227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202186 0.8806465 0.6752619 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 424.7211829595 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= 228.226140 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.939297 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.968834 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.251458 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198541 Diff= 0.205D+01 RMSDP= 0.248D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318441 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.459265 Diff=-0.141D+00 RMSDP= 0.298D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373212 Diff= 0.861D-01 RMSDP= 0.188D-03. It= 9 PL= 0.857D-03 DiagD=F ESCF= -1.373866 Diff=-0.654D-03 RMSDP= 0.241D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374557 Diff=-0.690D-03 RMSDP= 0.356D-04. It= 11 PL= 0.908D-04 DiagD=F ESCF= -1.374194 Diff= 0.363D-03 RMSDP= 0.220D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= -1.374202 Diff=-0.807D-05 RMSDP= 0.360D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.374216 Diff=-0.141D-04 RMSDP= 0.635D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374209 Diff= 0.676D-05 RMSDP= 0.422D-05. It= 15 PL= 0.744D-05 DiagD=F ESCF= -1.374209 Diff=-0.274D-06 RMSDP= 0.836D-05. It= 16 PL= 0.142D-05 DiagD=F ESCF= -1.374210 Diff=-0.694D-06 RMSDP= 0.121D-05. It= 17 PL= 0.212D-05 DiagD=F ESCF= -1.374210 Diff= 0.374D-06 RMSDP= 0.756D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374210 Diff=-0.885D-08 RMSDP= 0.144D-05. It= 19 PL= 0.343D-06 DiagD=F ESCF= -1.374210 Diff=-0.212D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.429D-06 DiagD=F ESCF= -1.374210 Diff= 0.107D-07 RMSDP= 0.153D-06. It= 21 PL= 0.344D-06 DiagD=F ESCF= -1.374210 Diff= 0.791D-09 RMSDP= 0.700D-06. It= 22 PL= 0.242D-06 DiagD=F ESCF= -1.374210 Diff=-0.533D-08 RMSDP= 0.602D-07. Energy= -0.050502262804 NIter= 23. Dipole moment= 2.074975 -0.000156 -0.699512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035281 0.000083756 -0.000000069 2 6 -0.000014269 -0.000004236 -0.000018885 3 6 0.000003942 0.000063586 0.000018742 4 6 -0.000006486 0.000004864 -0.000016608 5 6 0.000021698 -0.000044949 -0.000025020 6 6 0.000017774 -0.000010098 0.000019924 7 1 0.000000393 0.000009530 -0.000000909 8 1 -0.000001684 0.000004559 0.000000901 9 1 0.000000293 -0.000028069 -0.000020724 10 1 0.000017855 0.000001333 -0.000001947 11 1 0.000017513 0.000046464 0.000034336 12 1 0.000025061 0.000029598 0.000011580 13 1 -0.000032484 0.000005618 0.000015904 14 1 0.000020060 -0.000044501 0.000013455 15 6 0.000031874 -0.000055617 0.000014538 16 6 -0.000022542 -0.000033033 0.000011971 17 6 -0.000021278 -0.000031455 -0.000015743 18 1 -0.000007841 0.000019401 0.000008099 19 6 -0.000042664 0.000040003 -0.000003151 20 1 0.000041041 -0.000079274 -0.000013569 21 8 0.000000411 0.000026024 -0.000024079 22 8 -0.000003467 -0.000019602 -0.000001258 23 8 -0.000009918 0.000016098 -0.000007486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083756 RMS 0.000026993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102239 RMS 0.000026580 Search for a saddle point. Step number 21 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.03675 0.00307 0.00558 0.01043 0.01329 Eigenvalues --- 0.01470 0.01573 0.01962 0.02243 0.02432 Eigenvalues --- 0.02671 0.02909 0.03323 0.03623 0.03777 Eigenvalues --- 0.04446 0.04736 0.05143 0.05651 0.07760 Eigenvalues --- 0.08175 0.08369 0.08562 0.08921 0.10007 Eigenvalues --- 0.10781 0.11317 0.11498 0.11756 0.12865 Eigenvalues --- 0.13245 0.15183 0.17348 0.17408 0.18472 Eigenvalues --- 0.20919 0.22026 0.24872 0.29176 0.29396 Eigenvalues --- 0.30797 0.31897 0.32196 0.32693 0.33068 Eigenvalues --- 0.35690 0.35843 0.36085 0.36841 0.38148 Eigenvalues --- 0.40243 0.41526 0.42983 0.45505 0.46770 Eigenvalues --- 0.47714 0.52116 0.54182 0.68424 0.69088 Eigenvalues --- 0.76846 1.14471 1.187081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06505 -0.07081 0.00350 0.14424 -0.06427 R6 R7 R8 R9 R10 1 -0.06910 0.00280 0.12309 -0.04250 -0.01876 R11 R12 R13 R14 R15 1 -0.01869 0.39565 0.16150 0.00571 0.00189 R16 R17 R18 R19 R20 1 0.00017 -0.02045 0.00076 0.00242 -0.00778 R21 R22 R23 R24 R25 1 0.47550 0.17846 0.20604 0.07528 0.07981 R26 R27 R28 R29 R30 1 -0.03755 -0.07918 -0.00424 -0.02133 -0.01111 R31 R32 R33 R34 R35 1 -0.02413 0.00109 0.00162 0.00774 0.00205 A1 A2 A3 A4 A5 1 0.03039 -0.03452 0.00602 0.02198 -0.03167 A6 A7 A8 A9 A10 1 0.01022 0.02450 0.02115 0.02687 0.02540 A11 A12 A13 A14 A15 1 -0.01106 -0.01364 -0.00865 -0.00297 0.00986 A16 A17 A18 A19 A20 1 0.02524 0.00049 -0.01187 -0.01320 -0.01155 A21 A22 A23 A24 A25 1 0.00964 0.02439 0.02132 0.02169 0.01370 A26 A27 A28 A29 A30 1 0.05819 0.01575 0.01633 0.05737 0.02618 A31 A32 A33 A34 A35 1 -0.01119 0.00613 0.00506 -0.01152 0.01787 A36 A37 D1 D2 D3 1 -0.00638 -0.00643 -0.00651 -0.01111 0.00677 D4 D5 D6 D7 D8 1 0.00217 0.15041 -0.04421 0.14113 -0.05349 D9 D10 D11 D12 D13 1 -0.13848 0.07071 -0.13808 0.07111 0.13366 D14 D15 D16 D17 D18 1 0.13093 0.12939 -0.06488 -0.06761 -0.06915 D19 D20 D21 D22 D23 1 0.00292 0.00137 -0.00367 0.00654 0.00499 D24 D25 D26 D27 D28 1 -0.00005 0.00133 -0.00022 -0.00526 -0.14332 D29 D30 D31 D32 D33 1 0.04251 -0.13428 0.05155 -0.13613 0.04970 D34 D35 D36 D37 D38 1 -0.01072 0.19551 -0.18828 0.01795 -0.02074 D39 D40 D41 D42 D43 1 -0.01871 0.15970 0.16173 0.03890 0.02753 D44 D45 D46 D47 D48 1 -0.16459 -0.17596 0.04525 0.04366 -0.05198 D49 1 -0.04306 RFO step: Lambda0=1.991112483D-11 Lambda=-5.27633556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112675 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00001 0.00000 -0.00001 0.00000 2.63947 R2 2.63480 0.00004 0.00000 0.00005 0.00005 2.63485 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 4.98002 -0.00007 0.00000 0.00032 0.00032 4.98033 R5 4.99318 0.00001 0.00000 0.00119 0.00119 4.99437 R6 2.63504 0.00001 0.00000 0.00002 0.00002 2.63507 R7 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R8 4.97704 0.00000 0.00000 0.00137 0.00137 4.97841 R9 4.99388 0.00006 0.00000 0.00210 0.00210 4.99599 R10 2.81531 0.00001 0.00000 -0.00004 -0.00004 2.81528 R11 2.08302 -0.00003 0.00000 -0.00004 -0.00004 2.08298 R12 4.09889 0.00004 0.00000 0.00084 0.00084 4.09972 R13 4.57941 0.00000 0.00000 0.00032 0.00032 4.57973 R14 2.87624 0.00000 0.00000 0.00001 0.00001 2.87625 R15 2.12808 0.00000 0.00000 0.00003 0.00003 2.12812 R16 2.12408 0.00001 0.00000 -0.00002 -0.00002 2.12406 R17 2.81508 0.00004 0.00000 0.00005 0.00005 2.81513 R18 2.12416 0.00001 0.00000 -0.00005 -0.00005 2.12411 R19 2.12807 0.00000 0.00000 0.00001 0.00001 2.12808 R20 2.08292 0.00000 0.00000 0.00001 0.00001 2.08293 R21 4.10365 -0.00006 0.00000 -0.00035 -0.00035 4.10330 R22 4.57740 0.00010 0.00000 0.00139 0.00139 4.57880 R23 4.83716 0.00002 0.00000 0.00014 0.00014 4.83730 R24 4.56369 0.00002 0.00000 0.00233 0.00233 4.56601 R25 4.56598 -0.00002 0.00000 -0.00069 -0.00069 4.56529 R26 5.08965 0.00001 0.00000 0.00193 0.00193 5.09158 R27 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R28 2.81233 -0.00001 0.00000 -0.00005 -0.00005 2.81228 R29 2.06470 -0.00001 0.00000 0.00000 0.00000 2.06470 R30 2.81210 -0.00007 0.00000 0.00003 0.00003 2.81213 R31 2.06459 -0.00004 0.00000 0.00003 0.00003 2.06462 R32 2.66368 0.00002 0.00000 0.00005 0.00005 2.66373 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R34 2.66398 -0.00002 0.00000 -0.00004 -0.00004 2.66394 R35 2.30640 0.00000 0.00000 0.00001 0.00001 2.30641 A1 2.06177 -0.00003 0.00000 -0.00005 -0.00005 2.06171 A2 2.10118 0.00001 0.00000 0.00003 0.00003 2.10121 A3 2.10772 0.00001 0.00000 0.00000 0.00000 2.10772 A4 2.06148 0.00002 0.00000 -0.00003 -0.00003 2.06145 A5 2.10131 -0.00001 0.00000 0.00001 0.00001 2.10131 A6 2.10777 -0.00001 0.00000 0.00004 0.00004 2.10782 A7 2.08914 0.00001 0.00000 -0.00024 -0.00024 2.08890 A8 2.10272 -0.00002 0.00000 0.00008 0.00008 2.10280 A9 2.02177 0.00001 0.00000 0.00014 0.00014 2.02191 A10 1.98147 -0.00003 0.00000 -0.00008 -0.00008 1.98139 A11 1.87295 0.00001 0.00000 -0.00013 -0.00013 1.87282 A12 1.92390 0.00001 0.00000 0.00018 0.00018 1.92408 A13 1.90527 0.00002 0.00000 -0.00008 -0.00008 1.90518 A14 1.91987 0.00001 0.00000 0.00019 0.00019 1.92006 A15 1.85545 -0.00002 0.00000 -0.00008 -0.00008 1.85537 A16 1.98124 0.00001 0.00000 0.00000 0.00000 1.98125 A17 1.92024 -0.00003 0.00000 -0.00001 -0.00001 1.92023 A18 1.90548 0.00000 0.00000 -0.00009 -0.00009 1.90539 A19 1.92347 0.00003 0.00000 0.00019 0.00019 1.92366 A20 1.87355 -0.00002 0.00000 -0.00006 -0.00006 1.87349 A21 1.85491 0.00000 0.00000 -0.00003 -0.00003 1.85489 A22 2.08964 -0.00001 0.00000 -0.00008 -0.00008 2.08956 A23 2.10256 0.00001 0.00000 0.00003 0.00003 2.10258 A24 2.02209 0.00000 0.00000 -0.00003 -0.00003 2.02207 A25 1.86732 -0.00004 0.00000 -0.00003 -0.00003 1.86729 A26 2.19852 0.00000 0.00000 0.00006 0.00006 2.19858 A27 2.10119 0.00005 0.00000 -0.00001 -0.00001 2.10118 A28 1.86719 0.00005 0.00000 0.00003 0.00003 1.86722 A29 2.19873 0.00003 0.00000 -0.00002 -0.00002 2.19872 A30 2.10196 -0.00005 0.00000 -0.00020 -0.00020 2.10176 A31 1.90326 0.00001 0.00000 0.00003 0.00003 1.90329 A32 2.35362 0.00000 0.00000 0.00002 0.00002 2.35364 A33 2.02630 0.00000 0.00000 -0.00005 -0.00005 2.02625 A34 1.90336 -0.00001 0.00000 -0.00002 -0.00002 1.90334 A35 2.35382 -0.00001 0.00000 -0.00006 -0.00006 2.35376 A36 2.02600 0.00002 0.00000 0.00008 0.00008 2.02608 A37 1.88351 0.00000 0.00000 -0.00001 -0.00001 1.88349 D1 -0.00107 0.00005 0.00000 0.00052 0.00052 -0.00055 D2 -2.97392 0.00003 0.00000 0.00044 0.00044 -2.97349 D3 2.97244 0.00001 0.00000 0.00036 0.00036 2.97281 D4 -0.00041 -0.00001 0.00000 0.00028 0.00028 -0.00013 D5 -0.59787 -0.00005 0.00000 -0.00048 -0.00048 -0.59835 D6 2.94996 -0.00004 0.00000 -0.00025 -0.00025 2.94970 D7 2.71246 -0.00001 0.00000 -0.00033 -0.00033 2.71213 D8 -0.02290 0.00000 0.00000 -0.00010 -0.00010 -0.02300 D9 0.59953 0.00000 0.00000 0.00040 0.00040 0.59993 D10 -2.95021 0.00001 0.00000 0.00038 0.00038 -2.94983 D11 -2.71145 0.00002 0.00000 0.00048 0.00048 -2.71097 D12 0.02199 0.00002 0.00000 0.00046 0.00046 0.02245 D13 -0.57342 -0.00003 0.00000 -0.00133 -0.00133 -0.57476 D14 1.53343 -0.00002 0.00000 -0.00157 -0.00157 1.53186 D15 -2.73627 -0.00003 0.00000 -0.00165 -0.00165 -2.73792 D16 2.95804 -0.00002 0.00000 -0.00130 -0.00130 2.95674 D17 -1.21828 -0.00001 0.00000 -0.00155 -0.00155 -1.21983 D18 0.79520 -0.00003 0.00000 -0.00163 -0.00163 0.79358 D19 0.00037 0.00001 0.00000 0.00129 0.00129 0.00165 D20 -2.16421 -0.00002 0.00000 0.00105 0.00105 -2.16316 D21 2.08969 0.00000 0.00000 0.00115 0.00114 2.09083 D22 -2.08818 0.00001 0.00000 0.00156 0.00156 -2.08662 D23 2.03042 -0.00002 0.00000 0.00132 0.00132 2.03175 D24 0.00114 -0.00001 0.00000 0.00142 0.00142 0.00255 D25 2.16540 0.00002 0.00000 0.00160 0.00160 2.16700 D26 0.00082 -0.00001 0.00000 0.00137 0.00137 0.00219 D27 -2.02847 0.00000 0.00000 0.00146 0.00146 -2.02700 D28 0.57241 0.00003 0.00000 -0.00049 -0.00049 0.57192 D29 -2.95734 0.00002 0.00000 -0.00069 -0.00069 -2.95803 D30 2.73523 0.00002 0.00000 -0.00036 -0.00036 2.73487 D31 -0.79452 0.00001 0.00000 -0.00056 -0.00056 -0.79508 D32 -1.53500 0.00003 0.00000 -0.00033 -0.00033 -1.53533 D33 1.21844 0.00002 0.00000 -0.00054 -0.00054 1.21791 D34 0.00086 -0.00004 0.00000 0.00045 0.00045 0.00131 D35 2.63954 0.00000 0.00000 0.00000 0.00000 2.63954 D36 -2.63588 -0.00006 0.00000 0.00041 0.00041 -2.63547 D37 0.00280 -0.00001 0.00000 -0.00004 -0.00004 0.00276 D38 0.00885 0.00004 0.00000 -0.00036 -0.00036 0.00848 D39 -3.13038 0.00002 0.00000 -0.00039 -0.00039 -3.13077 D40 2.67938 0.00004 0.00000 -0.00029 -0.00029 2.67909 D41 -0.45984 0.00002 0.00000 -0.00032 -0.00032 -0.46016 D42 -0.01030 0.00004 0.00000 -0.00041 -0.00041 -0.01071 D43 3.12813 0.00005 0.00000 -0.00049 -0.00049 3.12763 D44 -2.68248 -0.00003 0.00000 -0.00005 -0.00005 -2.68252 D45 0.45595 -0.00002 0.00000 -0.00013 -0.00013 0.45582 D46 -0.01529 -0.00002 0.00000 0.00011 0.00011 -0.01519 D47 3.12443 0.00000 0.00000 0.00013 0.00013 3.12456 D48 0.01583 -0.00001 0.00000 0.00018 0.00018 0.01601 D49 -3.12326 -0.00002 0.00000 0.00025 0.00025 -3.12302 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003527 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-2.638012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109174 0.212138 0.006388 2 6 0 -0.111429 0.218876 1.403118 3 6 0 1.116501 0.174491 2.062374 4 6 0 2.298963 0.857167 1.466403 5 6 0 2.301922 0.849117 -0.055619 6 6 0 1.120629 0.162101 -0.648717 7 1 0 -1.048674 0.086405 -0.550744 8 1 0 -1.052673 0.098640 1.958493 9 1 0 1.161479 -0.003254 3.149281 10 1 0 2.289182 1.922844 1.830347 11 1 0 3.249104 0.399602 1.855318 12 1 0 3.252515 0.385419 -0.436152 13 1 0 2.296295 1.910806 -0.431059 14 1 0 1.168693 -0.026216 -1.733686 15 6 0 1.503942 -1.862125 1.423059 16 6 0 1.507032 -1.869588 0.012939 17 6 0 2.919899 -1.994087 1.861672 18 1 0 0.691671 -2.211471 2.064874 19 6 0 2.924672 -2.008008 -0.417911 20 1 0 0.696714 -2.223439 -0.628807 21 8 0 3.749046 -2.067095 0.724083 22 8 0 3.484583 -2.051517 2.942166 23 8 0 3.493958 -2.080322 -1.495085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396748 0.000000 3 C 2.393904 1.394418 0.000000 4 C 2.889089 2.494276 1.489780 0.000000 5 C 2.494589 2.889530 2.519174 1.522047 0.000000 6 C 1.394303 2.393996 2.711122 2.518992 1.489701 7 H 1.099484 2.171071 3.394720 3.983671 3.471797 8 H 2.171126 1.099472 2.172985 3.471453 3.984115 9 H 3.396871 2.172263 1.102263 2.205963 3.506926 10 H 3.464889 2.974721 2.117960 1.126152 2.170235 11 H 3.838192 3.395634 2.154423 1.124005 2.179655 12 H 3.395117 3.837547 3.293884 2.179799 1.124031 13 H 2.977099 3.467559 3.259434 2.170374 1.126131 14 H 2.172007 3.396810 3.801720 3.506914 2.205975 15 C 2.985242 2.634462 2.169479 2.833459 3.189686 16 C 2.635478 2.985581 2.920780 3.189813 2.833356 17 C 4.181483 3.781062 2.827589 2.944733 3.484496 18 H 3.279116 2.643763 2.423490 3.515409 4.056674 19 C 3.783292 4.182472 3.766244 3.485883 2.946563 20 H 2.642908 3.278219 3.628877 4.055520 3.513665 21 O 4.538266 4.537623 3.707563 3.347400 3.347595 22 O 5.163140 4.522682 3.367040 3.470448 4.335790 23 O 4.526847 5.165724 4.836526 4.339039 3.474855 6 7 8 9 10 6 C 0.000000 7 H 2.172834 0.000000 8 H 3.394822 2.509270 0.000000 9 H 3.801815 4.310801 2.516114 0.000000 10 H 3.257528 4.492592 3.809480 2.592519 0.000000 11 H 3.294997 4.935395 4.313526 2.488937 1.800650 12 H 2.154064 4.313093 4.934695 4.168792 2.903223 13 H 2.118380 3.812032 4.495497 4.215479 2.261449 14 H 1.102239 2.515701 4.310713 4.883027 4.213865 15 C 2.921760 3.769419 3.266125 2.559790 3.886963 16 C 2.171372 3.267305 3.769774 3.665959 4.277531 17 C 3.766773 5.088986 4.491126 2.951846 3.967510 18 H 3.630624 3.892363 2.896665 2.504573 4.438424 19 C 2.831469 4.493516 5.089650 4.455642 4.572757 20 H 2.422995 2.896179 3.891854 4.406720 5.076914 21 O 3.709781 5.411180 5.410239 4.103234 4.390289 22 O 4.835579 6.109136 5.116393 3.104044 4.296588 23 O 3.373053 5.120741 6.111213 5.596856 5.341846 11 12 13 14 15 11 H 0.000000 12 H 2.291517 0.000000 13 H 2.901569 1.800330 0.000000 14 H 4.170178 2.489046 2.592370 0.000000 15 C 2.889264 3.400828 4.277919 3.667151 0.000000 16 C 3.402704 2.886771 3.887344 2.561872 1.410144 17 C 2.416229 3.324557 4.570962 4.457112 1.488197 18 H 3.660885 4.422317 5.079141 4.408169 1.092590 19 C 3.327073 2.415845 3.968896 2.956725 2.330006 20 H 4.423338 3.657236 4.437313 2.504259 2.234350 21 O 2.759389 2.758173 4.389594 4.106585 2.360312 22 O 2.691593 4.171995 5.337665 5.597212 2.503296 23 O 4.175545 2.694348 4.300657 3.111774 3.538832 16 17 18 19 20 16 C 0.000000 17 C 2.330131 0.000000 18 H 2.234309 2.248010 0.000000 19 C 1.488118 2.279631 3.345431 0.000000 20 H 1.092549 3.346288 2.693712 2.248262 0.000000 21 O 2.360374 1.409583 3.341573 1.409694 3.342378 22 O 3.538951 1.220505 2.931822 3.406686 4.533610 23 O 2.503281 3.406581 4.532473 1.220499 2.931807 21 22 23 21 O 0.000000 22 O 2.233847 0.000000 23 O 2.233820 4.437354 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 2.306640 -0.700016 -0.663282 2 6 0 2.306880 0.696732 -0.664350 3 6 0 1.371061 1.354554 0.133092 4 6 0 0.966793 0.761043 1.438373 5 6 0 0.965683 -0.761002 1.439357 6 6 0 1.371246 -1.356567 0.135505 7 1 0 2.914643 -1.256891 -1.390665 8 1 0 2.915123 1.252379 -1.392454 9 1 0 1.212870 2.440465 0.029380 10 1 0 1.694650 1.130608 2.214172 11 1 0 -0.043623 1.146620 1.744605 12 1 0 -0.045924 -1.144896 1.743863 13 1 0 1.690951 -1.130835 2.217419 14 1 0 1.212928 -2.442560 0.033099 15 6 0 -0.291333 0.704139 -1.099810 16 6 0 -0.292620 -0.706004 -1.098664 17 6 0 -1.423817 1.140677 -0.238622 18 1 0 0.066434 1.344891 -1.909250 19 6 0 -1.426993 -1.138952 -0.238287 20 1 0 0.066158 -1.348820 -1.905963 21 8 0 -2.078104 0.001915 0.273291 22 8 0 -1.882588 2.220305 0.098373 23 8 0 -1.889989 -2.217043 0.097827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202061 0.8806162 0.6752531 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 424.7160101380 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= 12.518449 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390459 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276868 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411760 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373739 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.374097 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.511D-04 DiagD=F ESCF= -1.374307 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.229D-04 DiagD=F ESCF= -1.374215 Diff= 0.924D-04 RMSDP= 0.111D-04. It= 9 PL= 0.170D-04 DiagD=F ESCF= -1.374217 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.817D-05 DiagD=F ESCF= -1.374220 Diff=-0.314D-05 RMSDP= 0.423D-05. It= 11 PL= 0.746D-05 DiagD=F ESCF= -1.374219 Diff= 0.986D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.547D-05 DiagD=F ESCF= -1.374219 Diff=-0.161D-06 RMSDP= 0.915D-05. It= 13 PL= 0.227D-04 DiagD=F ESCF= -1.374219 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.567D-05 DiagD=F ESCF= -1.374219 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.448D-05 DiagD=F ESCF= -1.374219 Diff=-0.118D-06 RMSDP= 0.916D-05. It= 16 PL= 0.724D-06 DiagD=F ESCF= -1.374220 Diff=-0.736D-06 RMSDP= 0.134D-06. It= 17 PL= 0.390D-06 DiagD=F ESCF= -1.374219 Diff= 0.575D-06 RMSDP= 0.992D-07. Energy= -0.050502624605 NIter= 18. Dipole moment= 2.074802 -0.001939 -0.699866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020105 0.000049725 -0.000001573 2 6 0.000003646 -0.000027080 -0.000004780 3 6 -0.000011896 0.000043006 0.000003899 4 6 -0.000002258 0.000010076 -0.000010816 5 6 0.000013099 -0.000034584 -0.000016816 6 6 0.000022130 -0.000011468 0.000004772 7 1 -0.000000241 0.000006326 -0.000000771 8 1 0.000000081 0.000001915 0.000000950 9 1 -0.000000277 -0.000020890 -0.000013220 10 1 0.000021444 0.000000073 0.000001115 11 1 0.000007348 0.000019581 0.000020380 12 1 0.000026163 0.000016963 0.000001490 13 1 -0.000030574 0.000004536 0.000012556 14 1 0.000016512 -0.000037198 0.000012387 15 6 0.000017730 -0.000025271 0.000012799 16 6 -0.000026110 -0.000034484 0.000013220 17 6 -0.000006284 -0.000019737 -0.000009699 18 1 -0.000010150 0.000036625 0.000003253 19 6 -0.000037824 0.000041072 -0.000007131 20 1 0.000031051 -0.000043497 -0.000008553 21 8 -0.000000506 0.000025042 -0.000017746 22 8 -0.000002747 -0.000021933 -0.000000933 23 8 -0.000010233 0.000021207 0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049725 RMS 0.000019888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076142 RMS 0.000020954 Search for a saddle point. Step number 22 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.03675 0.00326 0.00582 0.01008 0.01220 Eigenvalues --- 0.01484 0.01581 0.01968 0.02246 0.02436 Eigenvalues --- 0.02671 0.02905 0.03322 0.03621 0.03780 Eigenvalues --- 0.04443 0.04731 0.05131 0.05650 0.07757 Eigenvalues --- 0.08174 0.08368 0.08559 0.08920 0.10004 Eigenvalues --- 0.10781 0.11316 0.11498 0.11754 0.12862 Eigenvalues --- 0.13243 0.15181 0.17347 0.17407 0.18472 Eigenvalues --- 0.20892 0.22012 0.24858 0.29155 0.29395 Eigenvalues --- 0.30787 0.31897 0.32193 0.32691 0.33064 Eigenvalues --- 0.35690 0.35843 0.36084 0.36841 0.38147 Eigenvalues --- 0.40228 0.41519 0.42982 0.45477 0.46768 Eigenvalues --- 0.47676 0.52080 0.54146 0.68403 0.69086 Eigenvalues --- 0.76801 1.14468 1.187091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06505 -0.07083 0.00350 0.14435 -0.06435 R6 R7 R8 R9 R10 1 -0.06912 0.00280 0.12268 -0.04303 -0.01871 R11 R12 R13 R14 R15 1 -0.01870 0.39548 0.16172 0.00569 0.00187 R16 R17 R18 R19 R20 1 0.00022 -0.02049 0.00076 0.00242 -0.00781 R21 R22 R23 R24 R25 1 0.47569 0.17810 0.20596 0.07449 0.08115 R26 R27 R28 R29 R30 1 -0.03707 -0.07918 -0.00425 -0.02135 -0.01113 R31 R32 R33 R34 R35 1 -0.02411 0.00110 0.00162 0.00775 0.00204 A1 A2 A3 A4 A5 1 0.03039 -0.03453 0.00603 0.02200 -0.03170 A6 A7 A8 A9 A10 1 0.01020 0.02461 0.02112 0.02680 0.02543 A11 A12 A13 A14 A15 1 -0.01098 -0.01373 -0.00856 -0.00309 0.00987 A16 A17 A18 A19 A20 1 0.02523 0.00043 -0.01181 -0.01317 -0.01159 A21 A22 A23 A24 A25 1 0.00965 0.02435 0.02134 0.02173 0.01371 A26 A27 A28 A29 A30 1 0.05822 0.01568 0.01633 0.05745 0.02619 A31 A32 A33 A34 A35 1 -0.01121 0.00612 0.00509 -0.01151 0.01785 A36 A37 D1 D2 D3 1 -0.00637 -0.00642 -0.00673 -0.01116 0.00649 D4 D5 D6 D7 D8 1 0.00206 0.15038 -0.04423 0.14117 -0.05344 D9 D10 D11 D12 D13 1 -0.13847 0.07068 -0.13824 0.07091 0.13417 D14 D15 D16 D17 D18 1 0.13162 0.13009 -0.06435 -0.06690 -0.06843 D19 D20 D21 D22 D23 1 0.00222 0.00069 -0.00437 0.00566 0.00413 D24 D25 D26 D27 D28 1 -0.00093 0.00046 -0.00107 -0.00613 -0.14278 D29 D30 D31 D32 D33 1 0.04302 -0.13380 0.05200 -0.13564 0.05017 D34 D35 D36 D37 D38 1 -0.01082 0.19542 -0.18833 0.01791 -0.02067 D39 D40 D41 D42 D43 1 -0.01855 0.15975 0.16186 0.03899 0.02752 D44 D45 D46 D47 D48 1 -0.16451 -0.17598 0.04523 0.04357 -0.05203 D49 1 -0.04303 RFO step: Lambda0=2.494706872D-11 Lambda=-2.39334234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060758 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 0.00000 0.00000 0.00001 0.00001 2.63948 R2 2.63485 0.00004 0.00000 0.00004 0.00004 2.63489 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 4.98033 -0.00006 0.00000 0.00017 0.00017 4.98050 R5 4.99437 -0.00001 0.00000 0.00079 0.00079 4.99516 R6 2.63507 0.00000 0.00000 0.00001 0.00001 2.63507 R7 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R8 4.97841 -0.00001 0.00000 0.00058 0.00058 4.97900 R9 4.99599 0.00004 0.00000 0.00080 0.00080 4.99679 R10 2.81528 0.00001 0.00000 -0.00002 -0.00002 2.81526 R11 2.08298 -0.00001 0.00000 -0.00001 -0.00001 2.08296 R12 4.09972 0.00002 0.00000 0.00035 0.00035 4.10007 R13 4.57973 -0.00001 0.00000 -0.00005 -0.00005 4.57969 R14 2.87625 0.00000 0.00000 0.00002 0.00002 2.87627 R15 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R16 2.12406 0.00001 0.00000 -0.00001 -0.00001 2.12406 R17 2.81513 0.00003 0.00000 0.00003 0.00003 2.81516 R18 2.12411 0.00001 0.00000 -0.00002 -0.00002 2.12409 R19 2.12808 0.00000 0.00000 0.00002 0.00002 2.12810 R20 2.08293 -0.00001 0.00000 0.00000 0.00000 2.08293 R21 4.10330 -0.00004 0.00000 -0.00017 -0.00017 4.10313 R22 4.57880 0.00008 0.00000 0.00086 0.00086 4.57965 R23 4.83730 0.00001 0.00000 -0.00033 -0.00033 4.83697 R24 4.56601 0.00001 0.00000 0.00175 0.00175 4.56776 R25 4.56529 -0.00002 0.00000 -0.00047 -0.00047 4.56481 R26 5.09158 0.00000 0.00000 0.00055 0.00055 5.09213 R27 2.66479 0.00000 0.00000 -0.00002 -0.00002 2.66477 R28 2.81228 0.00000 0.00000 -0.00003 -0.00003 2.81226 R29 2.06470 -0.00001 0.00000 0.00000 0.00000 2.06470 R30 2.81213 -0.00006 0.00000 0.00000 0.00000 2.81213 R31 2.06462 -0.00004 0.00000 0.00000 0.00000 2.06462 R32 2.66373 0.00001 0.00000 0.00003 0.00003 2.66375 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R34 2.66394 -0.00001 0.00000 -0.00003 -0.00003 2.66391 R35 2.30641 -0.00001 0.00000 0.00001 0.00001 2.30641 A1 2.06171 -0.00002 0.00000 -0.00004 -0.00004 2.06167 A2 2.10121 0.00001 0.00000 0.00002 0.00002 2.10123 A3 2.10772 0.00001 0.00000 0.00001 0.00001 2.10773 A4 2.06145 0.00001 0.00000 -0.00003 -0.00003 2.06142 A5 2.10131 -0.00001 0.00000 0.00001 0.00001 2.10132 A6 2.10782 0.00000 0.00000 0.00002 0.00002 2.10784 A7 2.08890 0.00001 0.00000 -0.00013 -0.00013 2.08876 A8 2.10280 -0.00001 0.00000 0.00007 0.00007 2.10287 A9 2.02191 0.00000 0.00000 0.00009 0.00009 2.02200 A10 1.98139 -0.00002 0.00000 -0.00008 -0.00008 1.98131 A11 1.87282 0.00001 0.00000 -0.00004 -0.00004 1.87278 A12 1.92408 0.00001 0.00000 0.00010 0.00010 1.92418 A13 1.90518 0.00001 0.00000 -0.00006 -0.00006 1.90513 A14 1.92006 0.00001 0.00000 0.00015 0.00015 1.92021 A15 1.85537 -0.00001 0.00000 -0.00009 -0.00009 1.85528 A16 1.98125 0.00001 0.00000 0.00002 0.00002 1.98126 A17 1.92023 -0.00002 0.00000 0.00000 0.00000 1.92023 A18 1.90539 0.00000 0.00000 -0.00010 -0.00010 1.90529 A19 1.92366 0.00003 0.00000 0.00018 0.00018 1.92383 A20 1.87349 -0.00002 0.00000 -0.00011 -0.00011 1.87338 A21 1.85489 0.00000 0.00000 0.00002 0.00002 1.85490 A22 2.08956 -0.00001 0.00000 -0.00008 -0.00008 2.08949 A23 2.10258 0.00001 0.00000 0.00005 0.00005 2.10264 A24 2.02207 0.00000 0.00000 0.00001 0.00001 2.02207 A25 1.86729 -0.00003 0.00000 -0.00002 -0.00002 1.86727 A26 2.19858 0.00000 0.00000 0.00005 0.00005 2.19863 A27 2.10118 0.00004 0.00000 0.00004 0.00004 2.10123 A28 1.86722 0.00004 0.00000 0.00003 0.00003 1.86725 A29 2.19872 0.00002 0.00000 0.00003 0.00003 2.19875 A30 2.10176 -0.00004 0.00000 -0.00010 -0.00010 2.10166 A31 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A32 2.35364 0.00000 0.00000 0.00000 0.00000 2.35364 A33 2.02625 0.00000 0.00000 -0.00002 -0.00002 2.02623 A34 1.90334 -0.00001 0.00000 -0.00001 -0.00001 1.90333 A35 2.35376 -0.00001 0.00000 -0.00002 -0.00002 2.35374 A36 2.02608 0.00001 0.00000 0.00003 0.00003 2.02611 A37 1.88349 0.00000 0.00000 -0.00001 -0.00001 1.88348 D1 -0.00055 0.00004 0.00000 0.00037 0.00037 -0.00018 D2 -2.97349 0.00003 0.00000 0.00033 0.00033 -2.97316 D3 2.97281 0.00001 0.00000 0.00029 0.00029 2.97309 D4 -0.00013 -0.00001 0.00000 0.00025 0.00025 0.00012 D5 -0.59835 -0.00004 0.00000 -0.00038 -0.00038 -0.59873 D6 2.94970 -0.00003 0.00000 -0.00034 -0.00034 2.94937 D7 2.71213 -0.00001 0.00000 -0.00029 -0.00029 2.71184 D8 -0.02300 0.00000 0.00000 -0.00025 -0.00025 -0.02325 D9 0.59993 0.00000 0.00000 0.00026 0.00026 0.60019 D10 -2.94983 0.00000 0.00000 0.00033 0.00033 -2.94950 D11 -2.71097 0.00001 0.00000 0.00029 0.00029 -2.71068 D12 0.02245 0.00001 0.00000 0.00037 0.00037 0.02281 D13 -0.57476 -0.00002 0.00000 -0.00084 -0.00084 -0.57560 D14 1.53186 -0.00001 0.00000 -0.00099 -0.00099 1.53087 D15 -2.73792 -0.00002 0.00000 -0.00106 -0.00106 -2.73898 D16 2.95674 -0.00002 0.00000 -0.00091 -0.00091 2.95583 D17 -1.21983 -0.00001 0.00000 -0.00106 -0.00106 -1.22089 D18 0.79358 -0.00002 0.00000 -0.00113 -0.00113 0.79244 D19 0.00165 0.00001 0.00000 0.00077 0.00077 0.00243 D20 -2.16316 -0.00002 0.00000 0.00053 0.00053 -2.16263 D21 2.09083 -0.00001 0.00000 0.00057 0.00057 2.09140 D22 -2.08662 0.00000 0.00000 0.00091 0.00091 -2.08571 D23 2.03175 -0.00002 0.00000 0.00067 0.00067 2.03241 D24 0.00255 -0.00001 0.00000 0.00071 0.00071 0.00326 D25 2.16700 0.00001 0.00000 0.00096 0.00096 2.16797 D26 0.00219 -0.00002 0.00000 0.00072 0.00072 0.00290 D27 -2.02700 -0.00001 0.00000 0.00076 0.00076 -2.02625 D28 0.57192 0.00002 0.00000 -0.00024 -0.00024 0.57168 D29 -2.95803 0.00001 0.00000 -0.00026 -0.00026 -2.95830 D30 2.73487 0.00002 0.00000 -0.00009 -0.00009 2.73478 D31 -0.79508 0.00001 0.00000 -0.00011 -0.00011 -0.79519 D32 -1.53533 0.00002 0.00000 -0.00004 -0.00004 -1.53537 D33 1.21791 0.00002 0.00000 -0.00007 -0.00007 1.21784 D34 0.00131 -0.00004 0.00000 0.00005 0.00005 0.00136 D35 2.63954 0.00000 0.00000 -0.00006 -0.00006 2.63948 D36 -2.63547 -0.00005 0.00000 -0.00010 -0.00010 -2.63557 D37 0.00276 -0.00001 0.00000 -0.00021 -0.00021 0.00255 D38 0.00848 0.00004 0.00000 0.00007 0.00007 0.00855 D39 -3.13077 0.00002 0.00000 0.00010 0.00010 -3.13067 D40 2.67909 0.00003 0.00000 0.00020 0.00020 2.67929 D41 -0.46016 0.00002 0.00000 0.00024 0.00024 -0.45992 D42 -0.01071 0.00003 0.00000 -0.00014 -0.00014 -0.01085 D43 3.12763 0.00004 0.00000 -0.00014 -0.00014 3.12749 D44 -2.68252 -0.00002 0.00000 -0.00008 -0.00008 -2.68261 D45 0.45582 -0.00002 0.00000 -0.00008 -0.00008 0.45574 D46 -0.01519 -0.00002 0.00000 -0.00016 -0.00016 -0.01534 D47 3.12456 0.00000 0.00000 -0.00019 -0.00019 3.12438 D48 0.01601 -0.00001 0.00000 0.00019 0.00019 0.01619 D49 -3.12302 -0.00001 0.00000 0.00018 0.00018 -3.12284 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.196535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108982 0.212368 0.006285 2 6 0 -0.111493 0.218973 1.403019 3 6 0 1.116338 0.174475 2.062459 4 6 0 2.298720 0.857496 1.466749 5 6 0 2.302241 0.848814 -0.055279 6 6 0 1.120965 0.161891 -0.648558 7 1 0 -1.048408 0.086995 -0.551050 8 1 0 -1.052839 0.098756 1.958222 9 1 0 1.161231 -0.003683 3.149295 10 1 0 2.288139 1.923348 1.830188 11 1 0 3.248970 0.400762 1.856363 12 1 0 3.252943 0.384924 -0.435264 13 1 0 2.296840 1.910394 -0.431055 14 1 0 1.169270 -0.026654 -1.733475 15 6 0 1.504078 -1.862263 1.423093 16 6 0 1.506711 -1.869867 0.012981 17 6 0 2.920199 -1.993924 1.861222 18 1 0 0.692056 -2.211560 2.065249 19 6 0 2.924216 -2.008140 -0.418355 20 1 0 0.696291 -2.223974 -0.628493 21 8 0 3.748997 -2.066810 0.723352 22 8 0 3.485265 -2.051233 2.941520 23 8 0 3.493103 -2.080601 -1.495732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.393887 1.394421 0.000000 4 C 2.888975 2.494174 1.489771 0.000000 5 C 2.494564 2.889540 2.519109 1.522057 0.000000 6 C 1.394323 2.393988 2.711050 2.519027 1.489716 7 H 1.099482 2.171085 3.394732 3.983522 3.471743 8 H 2.171136 1.099470 2.172999 3.471337 3.984135 9 H 3.396856 2.172299 1.102256 2.206008 3.506843 10 H 3.464140 2.974156 2.117929 1.126161 2.170209 11 H 3.838506 3.395774 2.154484 1.124002 2.179776 12 H 3.395185 3.837480 3.293629 2.179798 1.124019 13 H 2.977002 3.467679 3.259541 2.170312 1.126139 14 H 2.172056 3.396805 3.801627 3.506966 2.205994 15 C 2.985532 2.634771 2.169662 2.833805 3.189449 16 C 2.635567 2.985640 2.920974 3.190491 2.833505 17 C 4.181441 3.781272 2.827785 2.944901 3.483677 18 H 3.279699 2.644188 2.423466 3.515492 4.056504 19 C 3.783024 4.182460 3.766520 3.486650 2.946331 20 H 2.643326 3.278345 3.629080 4.056264 3.514210 21 O 4.537934 4.537636 3.707757 3.347762 3.346675 22 O 5.163149 4.522996 3.367245 3.470381 4.334815 23 O 4.526453 5.165647 4.836849 4.339960 3.474842 6 7 8 9 10 6 C 0.000000 7 H 2.172854 0.000000 8 H 3.394806 2.509303 0.000000 9 H 3.801673 4.310832 2.516198 0.000000 10 H 3.257178 4.491662 3.808892 2.592954 0.000000 11 H 3.295466 4.935741 4.313600 2.488756 1.800597 12 H 2.154198 4.313211 4.934615 4.168374 2.903423 13 H 2.118314 3.811806 4.495667 4.215708 2.261296 14 H 1.102238 2.515779 4.310699 4.882831 4.213557 15 C 2.921594 3.769885 3.266464 2.559617 3.887329 16 C 2.171284 3.267427 3.769714 3.665851 4.278008 17 C 3.766135 5.089117 4.491520 2.951976 3.968058 18 H 3.630700 3.893275 2.897184 2.503998 4.438491 19 C 2.830856 4.493211 5.089607 4.455793 4.573525 20 H 2.423448 2.896645 3.891738 4.406534 5.077339 21 O 3.708881 5.410922 5.410380 4.103441 4.390963 22 O 4.834924 6.109358 5.117003 3.104314 4.297146 23 O 3.372463 5.120177 6.111054 5.597097 5.342779 11 12 13 14 15 11 H 0.000000 12 H 2.291685 0.000000 13 H 2.901348 1.800337 0.000000 14 H 4.170704 2.489265 2.592271 0.000000 15 C 2.890269 3.400275 4.277766 3.666808 0.000000 16 C 3.404303 2.886924 3.887396 2.561525 1.410135 17 C 2.417154 3.323174 4.570209 4.456203 1.488183 18 H 3.661376 4.421814 5.079112 4.408158 1.092590 19 C 3.329056 2.415596 3.968460 2.955616 2.330022 20 H 4.424920 3.657889 4.437763 2.504578 2.234359 21 O 2.760915 2.756712 4.388573 4.105269 2.360326 22 O 2.691780 4.170313 5.336769 5.596279 2.503284 23 O 4.177715 2.694639 4.300305 3.110533 3.538846 16 17 18 19 20 16 C 0.000000 17 C 2.330092 0.000000 18 H 2.234328 2.248025 0.000000 19 C 1.488116 2.279624 3.345476 0.000000 20 H 1.092548 3.346247 2.693774 2.248198 0.000000 21 O 2.360352 1.409598 3.341637 1.409681 3.342335 22 O 3.538914 1.220504 2.931821 3.406669 4.533565 23 O 2.503273 3.406593 4.532505 1.220502 2.931692 21 22 23 21 O 0.000000 22 O 2.233846 0.000000 23 O 2.233833 4.437357 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 2.306289 -0.701307 -0.662772 2 6 0 2.307266 0.695443 -0.664721 3 6 0 1.371779 1.354225 0.132323 4 6 0 0.967587 0.761731 1.438079 5 6 0 0.964939 -0.760323 1.439643 6 6 0 1.370223 -1.356822 0.136113 7 1 0 2.914197 -1.258979 -1.389622 8 1 0 2.915822 1.250322 -1.393147 9 1 0 1.213864 2.440089 0.027784 10 1 0 1.696354 1.130797 2.213274 11 1 0 -0.042159 1.148607 1.744869 12 1 0 -0.047043 -1.143074 1.744291 13 1 0 1.689833 -1.130485 2.217910 14 1 0 1.211072 -2.442736 0.034185 15 6 0 -0.291268 0.703981 -1.100110 16 6 0 -0.292961 -0.706153 -1.098763 17 6 0 -1.423430 1.140930 -0.238730 18 1 0 0.066606 1.344558 -1.909641 19 6 0 -1.427294 -1.138691 -0.238130 20 1 0 0.065389 -1.349214 -1.906055 21 8 0 -2.077876 0.002412 0.273562 22 8 0 -1.881890 2.220720 0.098163 23 8 0 -1.890574 -2.216628 0.098096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201814 0.8806421 0.6752813 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 424.7166242626 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= 12.518271 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390489 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276876 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411763 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373743 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374101 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.507D-04 DiagD=F ESCF= -1.374312 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374220 Diff= 0.924D-04 RMSDP= 0.111D-04. It= 9 PL= 0.166D-04 DiagD=F ESCF= -1.374222 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.805D-05 DiagD=F ESCF= -1.374225 Diff=-0.314D-05 RMSDP= 0.423D-05. It= 11 PL= 0.737D-05 DiagD=F ESCF= -1.374224 Diff= 0.986D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.539D-05 DiagD=F ESCF= -1.374224 Diff=-0.161D-06 RMSDP= 0.916D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374224 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.558D-05 DiagD=F ESCF= -1.374224 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.374224 Diff=-0.118D-06 RMSDP= 0.917D-05. It= 16 PL= 0.701D-06 DiagD=F ESCF= -1.374225 Diff=-0.737D-06 RMSDP= 0.135D-06. It= 17 PL= 0.383D-06 DiagD=F ESCF= -1.374224 Diff= 0.576D-06 RMSDP= 0.100D-06. It= 18 PL= 0.178D-06 DiagD=F ESCF= -1.374224 Diff=-0.174D-09 RMSDP= 0.101D-06. It= 19 PL= 0.833D-07 DiagD=F ESCF= -1.374224 Diff=-0.124D-09 RMSDP= 0.444D-07. Energy= -0.050502792377 NIter= 20. Dipole moment= 2.074680 -0.002535 -0.700051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012286 0.000030086 -0.000000549 2 6 0.000007836 -0.000031451 -0.000007421 3 6 -0.000011591 0.000030878 0.000008976 4 6 -0.000001802 0.000005628 -0.000008217 5 6 0.000007379 -0.000018724 -0.000009199 6 6 0.000023959 -0.000018881 0.000005488 7 1 0.000000051 0.000002041 -0.000000249 8 1 -0.000000260 0.000001026 0.000000295 9 1 -0.000003218 -0.000008276 -0.000009544 10 1 0.000020016 -0.000000883 0.000003465 11 1 -0.000000171 -0.000000452 0.000006820 12 1 0.000021215 0.000009590 -0.000004609 13 1 -0.000023476 0.000003028 0.000008479 14 1 0.000012689 -0.000027224 0.000009455 15 6 0.000012405 -0.000011929 0.000010957 16 6 -0.000024432 -0.000023904 0.000009051 17 6 0.000000703 -0.000008950 -0.000007519 18 1 -0.000007922 0.000036068 -0.000000444 19 6 -0.000029865 0.000035556 -0.000009867 20 1 0.000020429 -0.000024654 -0.000006615 21 8 -0.000000128 0.000017885 -0.000009429 22 8 -0.000000964 -0.000018980 0.000001268 23 8 -0.000010566 0.000022521 0.000009408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036068 RMS 0.000015072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054539 RMS 0.000015934 Search for a saddle point. Step number 23 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.03676 0.00368 0.00725 0.00955 0.01125 Eigenvalues --- 0.01480 0.01576 0.01961 0.02249 0.02434 Eigenvalues --- 0.02662 0.02903 0.03323 0.03619 0.03780 Eigenvalues --- 0.04440 0.04719 0.05109 0.05649 0.07754 Eigenvalues --- 0.08169 0.08365 0.08558 0.08919 0.09997 Eigenvalues --- 0.10781 0.11315 0.11498 0.11750 0.12859 Eigenvalues --- 0.13242 0.15180 0.17343 0.17405 0.18473 Eigenvalues --- 0.20837 0.21964 0.24814 0.29104 0.29394 Eigenvalues --- 0.30766 0.31897 0.32185 0.32687 0.33059 Eigenvalues --- 0.35690 0.35841 0.36082 0.36840 0.38146 Eigenvalues --- 0.40194 0.41511 0.42982 0.45410 0.46751 Eigenvalues --- 0.47606 0.51986 0.54077 0.68338 0.69080 Eigenvalues --- 0.76711 1.14462 1.187091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.06503 -0.07094 0.00350 0.14353 -0.06679 R6 R7 R8 R9 R10 1 -0.06914 0.00281 0.12067 -0.04557 -0.01864 R11 R12 R13 R14 R15 1 -0.01868 0.39445 0.16176 0.00562 0.00179 R16 R17 R18 R19 R20 1 0.00036 -0.02054 0.00082 0.00238 -0.00782 R21 R22 R23 R24 R25 1 0.47603 0.17586 0.20679 0.06881 0.08321 R26 R27 R28 R29 R30 1 -0.03844 -0.07912 -0.00421 -0.02134 -0.01118 R31 R32 R33 R34 R35 1 -0.02415 0.00110 0.00162 0.00775 0.00205 A1 A2 A3 A4 A5 1 0.03041 -0.03457 0.00604 0.02215 -0.03177 A6 A7 A8 A9 A10 1 0.01009 0.02512 0.02084 0.02652 0.02553 A11 A12 A13 A14 A15 1 -0.01064 -0.01413 -0.00824 -0.00346 0.00991 A16 A17 A18 A19 A20 1 0.02529 0.00022 -0.01153 -0.01349 -0.01148 A21 A22 A23 A24 A25 1 0.00976 0.02449 0.02127 0.02170 0.01369 A26 A27 A28 A29 A30 1 0.05813 0.01561 0.01634 0.05746 0.02643 A31 A32 A33 A34 A35 1 -0.01122 0.00608 0.00513 -0.01150 0.01785 A36 A37 D1 D2 D3 1 -0.00638 -0.00640 -0.00767 -0.01195 0.00557 D4 D5 D6 D7 D8 1 0.00129 0.15121 -0.04350 0.14199 -0.05272 D9 D10 D11 D12 D13 1 -0.13923 0.06975 -0.13915 0.06983 0.13678 D14 D15 D16 D17 D18 1 0.13493 0.13343 -0.06156 -0.06341 -0.06491 D19 D20 D21 D22 D23 1 -0.00034 -0.00133 -0.00657 0.00239 0.00139 D24 D25 D26 D27 D28 1 -0.00385 -0.00284 -0.00384 -0.00908 -0.14169 D29 D30 D31 D32 D33 1 0.04420 -0.13318 0.05271 -0.13499 0.05089 D34 D35 D36 D37 D38 1 -0.01117 0.19563 -0.18839 0.01841 -0.02064 D39 D40 D41 D42 D43 1 -0.01863 0.15949 0.16150 0.03956 0.02821 D44 D45 D46 D47 D48 1 -0.16437 -0.17573 0.04557 0.04399 -0.05259 D49 1 -0.04368 RFO step: Lambda0=2.042275481D-10 Lambda=-1.31875140D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031312 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00001 0.00000 0.00000 0.00000 2.63948 R2 2.63489 0.00003 0.00000 0.00003 0.00003 2.63492 R3 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R4 4.98050 -0.00005 0.00000 0.00008 0.00008 4.98058 R5 4.99516 -0.00002 0.00000 0.00061 0.00061 4.99577 R6 2.63507 0.00000 0.00000 0.00000 0.00000 2.63508 R7 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R8 4.97900 0.00000 0.00000 0.00022 0.00022 4.97921 R9 4.99679 0.00003 0.00000 0.00008 0.00008 4.99687 R10 2.81526 0.00001 0.00000 -0.00001 -0.00001 2.81525 R11 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R12 4.10007 0.00001 0.00000 0.00025 0.00025 4.10032 R13 4.57969 -0.00001 0.00000 -0.00014 -0.00014 4.57955 R14 2.87627 0.00000 0.00000 0.00001 0.00001 2.87628 R15 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R16 2.12406 0.00000 0.00000 -0.00001 -0.00001 2.12405 R17 2.81516 0.00002 0.00000 0.00001 0.00001 2.81517 R18 2.12409 0.00001 0.00000 -0.00001 -0.00001 2.12408 R19 2.12810 0.00000 0.00000 0.00001 0.00001 2.12811 R20 2.08293 0.00000 0.00000 0.00000 0.00000 2.08293 R21 4.10313 -0.00003 0.00000 -0.00017 -0.00017 4.10297 R22 4.57965 0.00005 0.00000 0.00049 0.00049 4.58014 R23 4.83697 0.00001 0.00000 -0.00034 -0.00034 4.83663 R24 4.56776 0.00000 0.00000 0.00126 0.00126 4.56902 R25 4.56481 -0.00001 0.00000 -0.00052 -0.00052 4.56430 R26 5.09213 -0.00001 0.00000 -0.00046 -0.00046 5.09167 R27 2.66477 0.00000 0.00000 -0.00001 -0.00001 2.66475 R28 2.81226 0.00000 0.00000 -0.00003 -0.00003 2.81223 R29 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06468 R30 2.81213 -0.00005 0.00000 0.00000 0.00000 2.81213 R31 2.06462 -0.00002 0.00000 0.00001 0.00001 2.06462 R32 2.66375 0.00001 0.00000 0.00002 0.00002 2.66378 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R34 2.66391 -0.00001 0.00000 -0.00001 -0.00001 2.66390 R35 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30642 A1 2.06167 -0.00002 0.00000 -0.00004 -0.00004 2.06163 A2 2.10123 0.00001 0.00000 0.00002 0.00002 2.10124 A3 2.10773 0.00001 0.00000 0.00001 0.00001 2.10774 A4 2.06142 0.00001 0.00000 0.00000 0.00000 2.06142 A5 2.10132 -0.00001 0.00000 0.00000 0.00000 2.10132 A6 2.10784 0.00000 0.00000 0.00001 0.00001 2.10784 A7 2.08876 0.00001 0.00000 -0.00008 -0.00008 2.08869 A8 2.10287 -0.00001 0.00000 0.00006 0.00006 2.10292 A9 2.02200 0.00000 0.00000 0.00008 0.00008 2.02209 A10 1.98131 -0.00001 0.00000 -0.00004 -0.00004 1.98127 A11 1.87278 0.00000 0.00000 -0.00003 -0.00003 1.87276 A12 1.92418 0.00000 0.00000 0.00006 0.00006 1.92424 A13 1.90513 0.00001 0.00000 -0.00004 -0.00004 1.90509 A14 1.92021 0.00000 0.00000 0.00008 0.00008 1.92030 A15 1.85528 -0.00001 0.00000 -0.00005 -0.00005 1.85523 A16 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A17 1.92023 -0.00001 0.00000 0.00002 0.00002 1.92025 A18 1.90529 0.00000 0.00000 -0.00007 -0.00007 1.90522 A19 1.92383 0.00002 0.00000 0.00011 0.00011 1.92395 A20 1.87338 -0.00001 0.00000 -0.00007 -0.00007 1.87330 A21 1.85490 0.00000 0.00000 0.00000 0.00000 1.85491 A22 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08943 A23 2.10264 0.00001 0.00000 0.00004 0.00004 2.10268 A24 2.02207 0.00000 0.00000 0.00000 0.00000 2.02207 A25 1.86727 -0.00002 0.00000 -0.00001 -0.00001 1.86726 A26 2.19863 -0.00001 0.00000 0.00006 0.00006 2.19869 A27 2.10123 0.00003 0.00000 0.00007 0.00007 2.10129 A28 1.86725 0.00003 0.00000 0.00001 0.00001 1.86726 A29 2.19875 0.00002 0.00000 0.00003 0.00003 2.19878 A30 2.10166 -0.00003 0.00000 -0.00006 -0.00006 2.10160 A31 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A32 2.35364 0.00000 0.00000 0.00000 0.00000 2.35364 A33 2.02623 0.00000 0.00000 -0.00001 -0.00001 2.02622 A34 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90332 A35 2.35374 -0.00001 0.00000 -0.00002 -0.00002 2.35372 A36 2.02611 0.00001 0.00000 0.00003 0.00003 2.02614 A37 1.88348 0.00000 0.00000 -0.00001 -0.00001 1.88347 D1 -0.00018 0.00003 0.00000 0.00029 0.00029 0.00011 D2 -2.97316 0.00002 0.00000 0.00025 0.00025 -2.97290 D3 2.97309 0.00000 0.00000 0.00021 0.00021 2.97330 D4 0.00012 -0.00001 0.00000 0.00017 0.00017 0.00029 D5 -0.59873 -0.00003 0.00000 -0.00030 -0.00030 -0.59903 D6 2.94937 -0.00002 0.00000 -0.00027 -0.00027 2.94910 D7 2.71184 -0.00001 0.00000 -0.00022 -0.00022 2.71162 D8 -0.02325 0.00000 0.00000 -0.00019 -0.00019 -0.02344 D9 0.60019 0.00000 0.00000 0.00008 0.00008 0.60027 D10 -2.94950 0.00000 0.00000 0.00029 0.00029 -2.94921 D11 -2.71068 0.00001 0.00000 0.00012 0.00012 -2.71056 D12 0.02281 0.00001 0.00000 0.00033 0.00033 0.02314 D13 -0.57560 -0.00001 0.00000 -0.00043 -0.00043 -0.57603 D14 1.53087 0.00000 0.00000 -0.00052 -0.00052 1.53035 D15 -2.73898 -0.00001 0.00000 -0.00056 -0.00056 -2.73955 D16 2.95583 -0.00001 0.00000 -0.00062 -0.00062 2.95521 D17 -1.22089 0.00000 0.00000 -0.00071 -0.00071 -1.22160 D18 0.79244 -0.00001 0.00000 -0.00075 -0.00075 0.79169 D19 0.00243 0.00000 0.00000 0.00040 0.00040 0.00282 D20 -2.16263 -0.00001 0.00000 0.00024 0.00024 -2.16240 D21 2.09140 -0.00001 0.00000 0.00026 0.00026 2.09166 D22 -2.08571 0.00000 0.00000 0.00048 0.00048 -2.08523 D23 2.03241 -0.00002 0.00000 0.00032 0.00032 2.03273 D24 0.00326 -0.00001 0.00000 0.00034 0.00034 0.00361 D25 2.16797 0.00000 0.00000 0.00052 0.00052 2.16848 D26 0.00290 -0.00001 0.00000 0.00036 0.00036 0.00326 D27 -2.02625 -0.00001 0.00000 0.00038 0.00038 -2.02587 D28 0.57168 0.00002 0.00000 -0.00006 -0.00006 0.57162 D29 -2.95830 0.00001 0.00000 -0.00008 -0.00008 -2.95838 D30 2.73478 0.00001 0.00000 0.00005 0.00005 2.73483 D31 -0.79519 0.00001 0.00000 0.00003 0.00003 -0.79517 D32 -1.53537 0.00002 0.00000 0.00007 0.00007 -1.53530 D33 1.21784 0.00001 0.00000 0.00005 0.00005 1.21789 D34 0.00136 -0.00003 0.00000 -0.00014 -0.00014 0.00122 D35 2.63948 0.00000 0.00000 -0.00017 -0.00017 2.63931 D36 -2.63557 -0.00004 0.00000 -0.00039 -0.00039 -2.63595 D37 0.00255 -0.00001 0.00000 -0.00042 -0.00042 0.00213 D38 0.00855 0.00003 0.00000 0.00022 0.00022 0.00877 D39 -3.13067 0.00002 0.00000 0.00033 0.00033 -3.13033 D40 2.67929 0.00002 0.00000 0.00045 0.00045 2.67975 D41 -0.45992 0.00001 0.00000 0.00056 0.00056 -0.45936 D42 -0.01085 0.00003 0.00000 0.00001 0.00001 -0.01084 D43 3.12749 0.00003 0.00000 0.00008 0.00008 3.12758 D44 -2.68261 -0.00002 0.00000 0.00001 0.00001 -2.68259 D45 0.45574 -0.00002 0.00000 0.00009 0.00009 0.45583 D46 -0.01534 -0.00001 0.00000 -0.00021 -0.00021 -0.01556 D47 3.12438 0.00000 0.00000 -0.00030 -0.00030 3.12407 D48 0.01619 -0.00001 0.00000 0.00013 0.00013 0.01632 D49 -3.12284 -0.00001 0.00000 0.00007 0.00007 -3.12277 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-6.583501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,16) 2.6356 -DE/DX = -0.0001 ! ! R5 R(1,20) 2.6433 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R8 R(2,15) 2.6348 -DE/DX = 0.0 ! ! R9 R(2,18) 2.6442 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R12 R(3,15) 2.1697 -DE/DX = 0.0 ! ! R13 R(3,18) 2.4235 -DE/DX = 0.0 ! ! R14 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R15 R(4,10) 1.1262 -DE/DX = 0.0 ! ! R16 R(4,11) 1.124 -DE/DX = 0.0 ! ! R17 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R18 R(5,12) 1.124 -DE/DX = 0.0 ! ! R19 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R20 R(6,14) 1.1022 -DE/DX = 0.0 ! ! R21 R(6,16) 2.1713 -DE/DX = 0.0 ! ! R22 R(6,20) 2.4234 -DE/DX = 0.0001 ! ! R23 R(9,15) 2.5596 -DE/DX = 0.0 ! ! R24 R(11,17) 2.4172 -DE/DX = 0.0 ! ! R25 R(12,19) 2.4156 -DE/DX = 0.0 ! ! R26 R(12,23) 2.6946 -DE/DX = 0.0 ! ! R27 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R28 R(15,17) 1.4882 -DE/DX = 0.0 ! ! R29 R(15,18) 1.0926 -DE/DX = 0.0 ! ! R30 R(16,19) 1.4881 -DE/DX = 0.0 ! ! R31 R(16,20) 1.0925 -DE/DX = 0.0 ! ! R32 R(17,21) 1.4096 -DE/DX = 0.0 ! ! R33 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R34 R(19,21) 1.4097 -DE/DX = 0.0 ! ! R35 R(19,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1252 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3913 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1105 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.397 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7702 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6774 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4853 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.8522 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.5207 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.3025 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.2474 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.1558 -DE/DX = 0.0 ! ! A14 A(5,4,11) 110.0202 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.2998 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.5181 -DE/DX = 0.0 ! ! A17 A(4,5,12) 110.0209 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.165 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.2276 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.3365 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.278 -DE/DX = 0.0 ! ! A22 A(1,6,5) 119.7187 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.4722 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.8563 -DE/DX = 0.0 ! ! A25 A(16,15,17) 106.9865 -DE/DX = 0.0 ! ! A26 A(16,15,18) 125.9721 -DE/DX = 0.0 ! ! A27 A(17,15,18) 120.3913 -DE/DX = 0.0 ! ! A28 A(15,16,19) 106.9854 -DE/DX = 0.0 ! ! A29 A(15,16,20) 125.979 -DE/DX = 0.0 ! ! A30 A(19,16,20) 120.416 -DE/DX = 0.0 ! ! A31 A(15,17,21) 109.0516 -DE/DX = 0.0 ! ! A32 A(15,17,22) 134.8537 -DE/DX = 0.0 ! ! A33 A(21,17,22) 116.0947 -DE/DX = 0.0 ! ! A34 A(16,19,21) 109.0525 -DE/DX = 0.0 ! ! A35 A(16,19,23) 134.8595 -DE/DX = 0.0 ! ! A36 A(21,19,23) 116.0877 -DE/DX = 0.0 ! ! A37 A(17,21,19) 107.9156 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0105 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.3492 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 170.3456 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0069 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.3044 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 168.9863 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 155.3769 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) -1.3323 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 34.3884 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -168.9939 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -155.3106 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 1.3072 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -32.9793 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 87.7123 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -156.9321 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 169.3565 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -69.9519 -DE/DX = 0.0 ! ! D18 D(9,3,4,11) 45.4037 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1391 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -123.9098 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 119.8283 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -119.5024 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 116.4487 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 0.1869 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 124.2153 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.1664 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -116.0954 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 32.755 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) -169.4978 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) 156.6916 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) -45.5612 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -87.9701 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 69.7771 -DE/DX = 0.0 ! ! D34 D(17,15,16,19) 0.078 -DE/DX = 0.0 ! ! D35 D(17,15,16,20) 151.2311 -DE/DX = 0.0 ! ! D36 D(18,15,16,19) -151.0069 -DE/DX = 0.0 ! ! D37 D(18,15,16,20) 0.1461 -DE/DX = 0.0 ! ! D38 D(16,15,17,21) 0.4899 -DE/DX = 0.0 ! ! D39 D(16,15,17,22) -179.374 -DE/DX = 0.0 ! ! D40 D(18,15,17,21) 153.5122 -DE/DX = 0.0 ! ! D41 D(18,15,17,22) -26.3516 -DE/DX = 0.0 ! ! D42 D(15,16,19,21) -0.6217 -DE/DX = 0.0 ! ! D43 D(15,16,19,23) 179.1922 -DE/DX = 0.0 ! ! D44 D(20,16,19,21) -153.702 -DE/DX = 0.0 ! ! D45 D(20,16,19,23) 26.1119 -DE/DX = 0.0 ! ! D46 D(15,17,21,19) -0.879 -DE/DX = 0.0 ! ! D47 D(22,17,21,19) 179.0135 -DE/DX = 0.0 ! ! D48 D(16,19,21,17) 0.9278 -DE/DX = 0.0 ! ! D49 D(23,19,21,17) -178.9253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108982 0.212368 0.006285 2 6 0 -0.111493 0.218973 1.403019 3 6 0 1.116338 0.174475 2.062459 4 6 0 2.298720 0.857496 1.466749 5 6 0 2.302241 0.848814 -0.055279 6 6 0 1.120965 0.161891 -0.648558 7 1 0 -1.048408 0.086995 -0.551050 8 1 0 -1.052839 0.098756 1.958222 9 1 0 1.161231 -0.003683 3.149295 10 1 0 2.288139 1.923348 1.830188 11 1 0 3.248970 0.400762 1.856363 12 1 0 3.252943 0.384924 -0.435264 13 1 0 2.296840 1.910394 -0.431055 14 1 0 1.169270 -0.026654 -1.733475 15 6 0 1.504078 -1.862263 1.423093 16 6 0 1.506711 -1.869867 0.012981 17 6 0 2.920199 -1.993924 1.861222 18 1 0 0.692056 -2.211560 2.065249 19 6 0 2.924216 -2.008140 -0.418355 20 1 0 0.696291 -2.223974 -0.628493 21 8 0 3.748997 -2.066810 0.723352 22 8 0 3.485265 -2.051233 2.941520 23 8 0 3.493103 -2.080601 -1.495732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.393887 1.394421 0.000000 4 C 2.888975 2.494174 1.489771 0.000000 5 C 2.494564 2.889540 2.519109 1.522057 0.000000 6 C 1.394323 2.393988 2.711050 2.519027 1.489716 7 H 1.099482 2.171085 3.394732 3.983522 3.471743 8 H 2.171136 1.099470 2.172999 3.471337 3.984135 9 H 3.396856 2.172299 1.102256 2.206008 3.506843 10 H 3.464140 2.974156 2.117929 1.126161 2.170209 11 H 3.838506 3.395774 2.154484 1.124002 2.179776 12 H 3.395185 3.837480 3.293629 2.179798 1.124019 13 H 2.977002 3.467679 3.259541 2.170312 1.126139 14 H 2.172056 3.396805 3.801627 3.506966 2.205994 15 C 2.985532 2.634771 2.169662 2.833805 3.189449 16 C 2.635567 2.985640 2.920974 3.190491 2.833505 17 C 4.181441 3.781272 2.827785 2.944901 3.483677 18 H 3.279699 2.644188 2.423466 3.515492 4.056504 19 C 3.783024 4.182460 3.766520 3.486650 2.946331 20 H 2.643326 3.278345 3.629080 4.056264 3.514210 21 O 4.537934 4.537636 3.707757 3.347762 3.346675 22 O 5.163149 4.522996 3.367245 3.470381 4.334815 23 O 4.526453 5.165647 4.836849 4.339960 3.474842 6 7 8 9 10 6 C 0.000000 7 H 2.172854 0.000000 8 H 3.394806 2.509303 0.000000 9 H 3.801673 4.310832 2.516198 0.000000 10 H 3.257178 4.491662 3.808892 2.592954 0.000000 11 H 3.295466 4.935741 4.313600 2.488756 1.800597 12 H 2.154198 4.313211 4.934615 4.168374 2.903423 13 H 2.118314 3.811806 4.495667 4.215708 2.261296 14 H 1.102238 2.515779 4.310699 4.882831 4.213557 15 C 2.921594 3.769885 3.266464 2.559617 3.887329 16 C 2.171284 3.267427 3.769714 3.665851 4.278008 17 C 3.766135 5.089117 4.491520 2.951976 3.968058 18 H 3.630700 3.893275 2.897184 2.503998 4.438491 19 C 2.830856 4.493211 5.089607 4.455793 4.573525 20 H 2.423448 2.896645 3.891738 4.406534 5.077339 21 O 3.708881 5.410922 5.410380 4.103441 4.390963 22 O 4.834924 6.109358 5.117003 3.104314 4.297146 23 O 3.372463 5.120177 6.111054 5.597097 5.342779 11 12 13 14 15 11 H 0.000000 12 H 2.291685 0.000000 13 H 2.901348 1.800337 0.000000 14 H 4.170704 2.489265 2.592271 0.000000 15 C 2.890269 3.400275 4.277766 3.666808 0.000000 16 C 3.404303 2.886924 3.887396 2.561525 1.410135 17 C 2.417154 3.323174 4.570209 4.456203 1.488183 18 H 3.661376 4.421814 5.079112 4.408158 1.092590 19 C 3.329056 2.415596 3.968460 2.955616 2.330022 20 H 4.424920 3.657889 4.437763 2.504578 2.234359 21 O 2.760915 2.756712 4.388573 4.105269 2.360326 22 O 2.691780 4.170313 5.336769 5.596279 2.503284 23 O 4.177715 2.694639 4.300305 3.110533 3.538846 16 17 18 19 20 16 C 0.000000 17 C 2.330092 0.000000 18 H 2.234328 2.248025 0.000000 19 C 1.488116 2.279624 3.345476 0.000000 20 H 1.092548 3.346247 2.693774 2.248198 0.000000 21 O 2.360352 1.409598 3.341637 1.409681 3.342335 22 O 3.538914 1.220504 2.931821 3.406669 4.533565 23 O 2.503273 3.406593 4.532505 1.220502 2.931692 21 22 23 21 O 0.000000 22 O 2.233846 0.000000 23 O 2.233833 4.437357 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 2.306289 -0.701307 -0.662772 2 6 0 2.307266 0.695443 -0.664721 3 6 0 1.371779 1.354225 0.132323 4 6 0 0.967587 0.761731 1.438079 5 6 0 0.964939 -0.760323 1.439643 6 6 0 1.370223 -1.356822 0.136113 7 1 0 2.914197 -1.258979 -1.389622 8 1 0 2.915822 1.250322 -1.393147 9 1 0 1.213864 2.440089 0.027784 10 1 0 1.696354 1.130797 2.213274 11 1 0 -0.042159 1.148607 1.744869 12 1 0 -0.047043 -1.143074 1.744291 13 1 0 1.689833 -1.130485 2.217910 14 1 0 1.211072 -2.442736 0.034185 15 6 0 -0.291268 0.703981 -1.100110 16 6 0 -0.292961 -0.706153 -1.098763 17 6 0 -1.423430 1.140930 -0.238730 18 1 0 0.066606 1.344558 -1.909641 19 6 0 -1.427294 -1.138691 -0.238130 20 1 0 0.065389 -1.349214 -1.906055 21 8 0 -2.077876 0.002412 0.273562 22 8 0 -1.881890 2.220720 0.098163 23 8 0 -1.890574 -2.216628 0.098096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201814 0.8806421 0.6752813 ********************************************************************** 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 -- -1.55588 -1.45667 -1.44462 -1.36900 -1.23231 Alpha occ. eigenvalues -- -1.19008 -1.18101 -0.97166 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83218 -0.81024 -0.67968 -0.66428 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59051 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55534 -0.54826 -0.54274 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48017 -0.46965 -0.45534 -0.45525 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10607 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080798 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080530 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 0.859937 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859930 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892454 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892570 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 0.897074 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861926 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204859 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205566 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677370 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829420 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 3.677313 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829362 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264581 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263149 Mulliken atomic charges: 1 1 C -0.149101 2 C -0.148796 3 C -0.080798 4 C -0.151540 5 C -0.151506 6 C -0.080530 7 H 0.140063 8 H 0.140070 9 H 0.138124 10 H 0.102877 11 H 0.107546 12 H 0.107430 13 H 0.102926 14 H 0.138074 15 C -0.204859 16 C -0.205566 17 C 0.322630 18 H 0.170580 19 C 0.322687 20 H 0.170638 21 O -0.264581 22 O -0.263220 23 O -0.263149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009038 2 C -0.008726 3 C 0.057326 4 C 0.058883 5 C 0.058850 6 C 0.057544 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 -0.034279 16 C -0.034928 17 C 0.322630 18 H 0.000000 19 C 0.322687 20 H 0.000000 21 O -0.264581 22 O -0.263220 23 O -0.263149 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,17,B20,15,A19,3,D18,0 O,17,B21,15,A20,3,D19,0 O,19,B22,16,A21,15,D20,0 Variables: B1=1.39675152 B2=1.39442117 B3=1.4897709 B4=1.52205655 B5=1.39432333 B6=1.09948193 B7=1.09946996 B8=1.10225567 B9=1.12616145 B10=1.12400208 B11=1.12401859 B12=1.12613941 B13=1.10223779 B14=2.16966197 B15=1.41013515 B16=1.48818314 B17=1.09259027 B18=1.48811636 B19=1.09254824 B20=1.40959829 B21=1.2205038 B22=1.22050208 A1=118.11048313 A2=119.67739314 A3=113.52065866 A4=118.125224 A5=120.76389348 A6=120.39704817 A7=120.48533264 A8=107.3025458 A9=110.2473632 A10=110.02094324 A11=109.16500242 A12=120.47218101 A13=92.74871948 A14=107.46215448 A15=99.57570206 A16=89.66163839 A17=106.98542779 A18=125.97899366 A19=109.0515643 A20=134.85365785 A21=134.85953796 D1=34.38836096 D2=-32.9793151 D3=-0.01053145 D4=155.37688557 D5=-170.3492336 D6=-168.99392326 D7=87.71232757 D8=-156.93213445 D9=-123.90981821 D10=119.82834759 D11=168.98633033 D12=-68.56012383 D13=59.3681614 D14=170.69307177 D15=-68.50548328 D16=106.24482734 D17=-102.60209742 D18=-111.20917293 D19=68.92699947 D20=179.19222143 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||Cyclohexa-1,3-diene Maleic An hydride TS optimisation||0,1|C,-0.1089824309,0.2123678214,0.0062849595 |C,-0.1114934136,0.2189729372,1.4030186011|C,1.1163376104,0.1744750909 ,2.0624587623|C,2.2987203308,0.8574961331,1.4667485249|C,2.3022405496, 0.8488136612,-0.0552791913|C,1.1209649069,0.1618905121,-0.6485578812|H ,-1.0484079287,0.0869952684,-0.5510497391|H,-1.0528389387,0.0987564636 ,1.9582219785|H,1.161230604,-0.0036826329,3.1492945434|H,2.2881391205, 1.9233477693,1.8301875552|H,3.2489702904,0.4007615617,1.8563627179|H,3 .2529430034,0.3849237548,-0.4352644268|H,2.296839539,1.9103944118,-0.4 310545317|H,1.1692700671,-0.0266537297,-1.7334753064|C,1.5040779158,-1 .8622629698,1.4230930051|C,1.5067112988,-1.8698674354,0.0129808227|C,2 .9201985831,-1.9939240742,1.8612215868|H,0.6920555076,-2.2115603079,2. 0652491265|C,2.9242163931,-2.0081403442,-0.4183545506|H,0.6962907983,- 2.223974034,-0.6284931022|O,3.748997439,-2.0668102453,0.7233519113|O,3 .485264673,-2.0512330095,2.9415203994|O,3.4931027051,-2.0806006715,-1. 4957324725||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0505028|RMSD=0.00 0e+000|RMSF=1.507e-005|Thermal=0.|Dipole=-1.9999446,0.8913658,-0.00791 71|PG=C01 [X(C10H10O3)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:19:34 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------------------------------------------------- Cyclohexa-1,3-diene Maleic Anhydride TS optimisation ---------------------------------------------------- Redundant internal coordinates taken from checkpoint file: exo_ts_optimisation_NEW.chk Charge = 0 Multiplicity = 1 C,0,-0.1089824309,0.2123678214,0.0062849595 C,0,-0.1114934136,0.2189729372,1.4030186011 C,0,1.1163376104,0.1744750909,2.0624587623 C,0,2.2987203308,0.8574961331,1.4667485249 C,0,2.3022405496,0.8488136612,-0.0552791913 C,0,1.1209649069,0.1618905121,-0.6485578812 H,0,-1.0484079287,0.0869952684,-0.5510497391 H,0,-1.0528389387,0.0987564636,1.9582219785 H,0,1.161230604,-0.0036826329,3.1492945434 H,0,2.2881391205,1.9233477693,1.8301875552 H,0,3.2489702904,0.4007615617,1.8563627179 H,0,3.2529430034,0.3849237548,-0.4352644268 H,0,2.296839539,1.9103944118,-0.4310545317 H,0,1.1692700671,-0.0266537297,-1.7334753064 C,0,1.5040779158,-1.8622629698,1.4230930051 C,0,1.5067112988,-1.8698674354,0.0129808227 C,0,2.9201985831,-1.9939240742,1.8612215868 H,0,0.6920555076,-2.2115603079,2.0652491265 C,0,2.9242163931,-2.0081403442,-0.4183545506 H,0,0.6962907983,-2.223974034,-0.6284931022 O,0,3.748997439,-2.0668102453,0.7233519113 O,0,3.485264673,-2.0512330095,2.9415203994 O,0,3.4931027051,-2.0806006715,-1.4957324725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.6356 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.6433 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.6348 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.6442 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.1697 calculate D2E/DX2 analytically ! ! R13 R(3,18) 2.4235 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(4,10) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(4,11) 1.124 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R18 R(5,12) 1.124 calculate D2E/DX2 analytically ! ! R19 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(6,14) 1.1022 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.1713 calculate D2E/DX2 analytically ! ! R22 R(6,20) 2.4234 calculate D2E/DX2 analytically ! ! R23 R(9,15) 2.5596 calculate D2E/DX2 analytically ! ! R24 R(11,17) 2.4172 calculate D2E/DX2 analytically ! ! R25 R(12,19) 2.4156 calculate D2E/DX2 analytically ! ! R26 R(12,23) 2.6946 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R28 R(15,17) 1.4882 calculate D2E/DX2 analytically ! ! R29 R(15,18) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.4881 calculate D2E/DX2 analytically ! ! R31 R(16,20) 1.0925 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(17,22) 1.2205 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.4097 calculate D2E/DX2 analytically ! ! R35 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1252 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3913 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7639 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1105 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.397 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7702 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6774 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4853 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.8522 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.5207 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.3025 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.2474 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.1558 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 110.0202 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.2998 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.5181 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 110.0209 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.165 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.2276 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.3365 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.278 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.7187 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.4722 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 115.8563 calculate D2E/DX2 analytically ! ! A25 A(16,15,17) 106.9865 calculate D2E/DX2 analytically ! ! A26 A(16,15,18) 125.9721 calculate D2E/DX2 analytically ! ! A27 A(17,15,18) 120.3913 calculate D2E/DX2 analytically ! ! A28 A(15,16,19) 106.9854 calculate D2E/DX2 analytically ! ! A29 A(15,16,20) 125.979 calculate D2E/DX2 analytically ! ! A30 A(19,16,20) 120.416 calculate D2E/DX2 analytically ! ! A31 A(15,17,21) 109.0516 calculate D2E/DX2 analytically ! ! A32 A(15,17,22) 134.8537 calculate D2E/DX2 analytically ! ! A33 A(21,17,22) 116.0947 calculate D2E/DX2 analytically ! ! A34 A(16,19,21) 109.0525 calculate D2E/DX2 analytically ! ! A35 A(16,19,23) 134.8595 calculate D2E/DX2 analytically ! ! A36 A(21,19,23) 116.0877 calculate D2E/DX2 analytically ! ! A37 A(17,21,19) 107.9156 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0105 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.3492 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.3456 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0069 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.3044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 168.9863 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 155.3769 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,14) -1.3323 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 34.3884 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -168.9939 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -155.3106 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 1.3072 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -32.9793 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 87.7123 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -156.9321 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 169.3565 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -69.9519 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,11) 45.4037 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.1391 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -123.9098 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) 119.8283 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -119.5024 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 116.4487 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 0.1869 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 124.2153 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.1664 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) -116.0954 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 32.755 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) -169.4978 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) 156.6916 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) -45.5612 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) -87.9701 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) 69.7771 calculate D2E/DX2 analytically ! ! D34 D(17,15,16,19) 0.078 calculate D2E/DX2 analytically ! ! D35 D(17,15,16,20) 151.2311 calculate D2E/DX2 analytically ! ! D36 D(18,15,16,19) -151.0069 calculate D2E/DX2 analytically ! ! D37 D(18,15,16,20) 0.1461 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,21) 0.4899 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,22) -179.374 calculate D2E/DX2 analytically ! ! D40 D(18,15,17,21) 153.5122 calculate D2E/DX2 analytically ! ! D41 D(18,15,17,22) -26.3516 calculate D2E/DX2 analytically ! ! D42 D(15,16,19,21) -0.6217 calculate D2E/DX2 analytically ! ! D43 D(15,16,19,23) 179.1922 calculate D2E/DX2 analytically ! ! D44 D(20,16,19,21) -153.702 calculate D2E/DX2 analytically ! ! D45 D(20,16,19,23) 26.1119 calculate D2E/DX2 analytically ! ! D46 D(15,17,21,19) -0.879 calculate D2E/DX2 analytically ! ! D47 D(22,17,21,19) 179.0135 calculate D2E/DX2 analytically ! ! D48 D(16,19,21,17) 0.9278 calculate D2E/DX2 analytically ! ! D49 D(23,19,21,17) -178.9253 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108982 0.212368 0.006285 2 6 0 -0.111493 0.218973 1.403019 3 6 0 1.116338 0.174475 2.062459 4 6 0 2.298720 0.857496 1.466749 5 6 0 2.302241 0.848814 -0.055279 6 6 0 1.120965 0.161891 -0.648558 7 1 0 -1.048408 0.086995 -0.551050 8 1 0 -1.052839 0.098756 1.958222 9 1 0 1.161231 -0.003683 3.149295 10 1 0 2.288139 1.923348 1.830188 11 1 0 3.248970 0.400762 1.856363 12 1 0 3.252943 0.384924 -0.435264 13 1 0 2.296840 1.910394 -0.431055 14 1 0 1.169270 -0.026654 -1.733475 15 6 0 1.504078 -1.862263 1.423093 16 6 0 1.506711 -1.869867 0.012981 17 6 0 2.920199 -1.993924 1.861222 18 1 0 0.692056 -2.211560 2.065249 19 6 0 2.924216 -2.008140 -0.418355 20 1 0 0.696291 -2.223974 -0.628493 21 8 0 3.748997 -2.066810 0.723352 22 8 0 3.485265 -2.051233 2.941520 23 8 0 3.493103 -2.080601 -1.495732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.393887 1.394421 0.000000 4 C 2.888975 2.494174 1.489771 0.000000 5 C 2.494564 2.889540 2.519109 1.522057 0.000000 6 C 1.394323 2.393988 2.711050 2.519027 1.489716 7 H 1.099482 2.171085 3.394732 3.983522 3.471743 8 H 2.171136 1.099470 2.172999 3.471337 3.984135 9 H 3.396856 2.172299 1.102256 2.206008 3.506843 10 H 3.464140 2.974156 2.117929 1.126161 2.170209 11 H 3.838506 3.395774 2.154484 1.124002 2.179776 12 H 3.395185 3.837480 3.293629 2.179798 1.124019 13 H 2.977002 3.467679 3.259541 2.170312 1.126139 14 H 2.172056 3.396805 3.801627 3.506966 2.205994 15 C 2.985532 2.634771 2.169662 2.833805 3.189449 16 C 2.635567 2.985640 2.920974 3.190491 2.833505 17 C 4.181441 3.781272 2.827785 2.944901 3.483677 18 H 3.279699 2.644188 2.423466 3.515492 4.056504 19 C 3.783024 4.182460 3.766520 3.486650 2.946331 20 H 2.643326 3.278345 3.629080 4.056264 3.514210 21 O 4.537934 4.537636 3.707757 3.347762 3.346675 22 O 5.163149 4.522996 3.367245 3.470381 4.334815 23 O 4.526453 5.165647 4.836849 4.339960 3.474842 6 7 8 9 10 6 C 0.000000 7 H 2.172854 0.000000 8 H 3.394806 2.509303 0.000000 9 H 3.801673 4.310832 2.516198 0.000000 10 H 3.257178 4.491662 3.808892 2.592954 0.000000 11 H 3.295466 4.935741 4.313600 2.488756 1.800597 12 H 2.154198 4.313211 4.934615 4.168374 2.903423 13 H 2.118314 3.811806 4.495667 4.215708 2.261296 14 H 1.102238 2.515779 4.310699 4.882831 4.213557 15 C 2.921594 3.769885 3.266464 2.559617 3.887329 16 C 2.171284 3.267427 3.769714 3.665851 4.278008 17 C 3.766135 5.089117 4.491520 2.951976 3.968058 18 H 3.630700 3.893275 2.897184 2.503998 4.438491 19 C 2.830856 4.493211 5.089607 4.455793 4.573525 20 H 2.423448 2.896645 3.891738 4.406534 5.077339 21 O 3.708881 5.410922 5.410380 4.103441 4.390963 22 O 4.834924 6.109358 5.117003 3.104314 4.297146 23 O 3.372463 5.120177 6.111054 5.597097 5.342779 11 12 13 14 15 11 H 0.000000 12 H 2.291685 0.000000 13 H 2.901348 1.800337 0.000000 14 H 4.170704 2.489265 2.592271 0.000000 15 C 2.890269 3.400275 4.277766 3.666808 0.000000 16 C 3.404303 2.886924 3.887396 2.561525 1.410135 17 C 2.417154 3.323174 4.570209 4.456203 1.488183 18 H 3.661376 4.421814 5.079112 4.408158 1.092590 19 C 3.329056 2.415596 3.968460 2.955616 2.330022 20 H 4.424920 3.657889 4.437763 2.504578 2.234359 21 O 2.760915 2.756712 4.388573 4.105269 2.360326 22 O 2.691780 4.170313 5.336769 5.596279 2.503284 23 O 4.177715 2.694639 4.300305 3.110533 3.538846 16 17 18 19 20 16 C 0.000000 17 C 2.330092 0.000000 18 H 2.234328 2.248025 0.000000 19 C 1.488116 2.279624 3.345476 0.000000 20 H 1.092548 3.346247 2.693774 2.248198 0.000000 21 O 2.360352 1.409598 3.341637 1.409681 3.342335 22 O 3.538914 1.220504 2.931821 3.406669 4.533565 23 O 2.503273 3.406593 4.532505 1.220502 2.931692 21 22 23 21 O 0.000000 22 O 2.233846 0.000000 23 O 2.233833 4.437357 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 2.306289 -0.701307 -0.662772 2 6 0 2.307266 0.695443 -0.664721 3 6 0 1.371779 1.354225 0.132323 4 6 0 0.967587 0.761731 1.438079 5 6 0 0.964939 -0.760323 1.439643 6 6 0 1.370223 -1.356822 0.136113 7 1 0 2.914197 -1.258979 -1.389622 8 1 0 2.915822 1.250322 -1.393147 9 1 0 1.213864 2.440089 0.027784 10 1 0 1.696354 1.130797 2.213274 11 1 0 -0.042159 1.148607 1.744869 12 1 0 -0.047043 -1.143074 1.744291 13 1 0 1.689833 -1.130485 2.217910 14 1 0 1.211072 -2.442736 0.034185 15 6 0 -0.291268 0.703981 -1.100110 16 6 0 -0.292961 -0.706153 -1.098763 17 6 0 -1.423430 1.140930 -0.238730 18 1 0 0.066606 1.344558 -1.909641 19 6 0 -1.427294 -1.138691 -0.238130 20 1 0 0.065389 -1.349214 -1.906055 21 8 0 -2.077876 0.002412 0.273562 22 8 0 -1.881890 2.220720 0.098163 23 8 0 -1.890574 -2.216628 0.098096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201814 0.8806421 0.6752813 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 424.7166242626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: exo_ts_optimisation_NEW.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518210 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390496 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276875 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411762 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373743 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374101 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374312 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374220 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374221 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374225 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.731D-05 DiagD=F ESCF= -1.374224 Diff= 0.998D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.535D-05 DiagD=F ESCF= -1.374224 Diff=-0.161D-06 RMSDP= 0.918D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374224 Diff=-0.573D-07 RMSDP= 0.363D-05. It= 14 PL= 0.553D-05 DiagD=F ESCF= -1.374224 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374224 Diff=-0.118D-06 RMSDP= 0.917D-05. It= 16 PL= 0.700D-06 DiagD=F ESCF= -1.374225 Diff=-0.738D-06 RMSDP= 0.134D-06. It= 17 PL= 0.383D-06 DiagD=F ESCF= -1.374224 Diff= 0.577D-06 RMSDP= 0.990D-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= 55 Difference= 1.6120834023D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1633793355D-04 Energy= -0.050502792369 NIter= 18. Dipole moment= 2.074678 -0.002534 -0.700051 ********************************************************************** 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 -- -1.55588 -1.45667 -1.44462 -1.36900 -1.23231 Alpha occ. eigenvalues -- -1.19008 -1.18101 -0.97166 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83218 -0.81024 -0.67968 -0.66428 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59051 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55534 -0.54826 -0.54274 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48017 -0.46965 -0.45534 -0.45525 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10607 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17566 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080798 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080530 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 0.859937 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859930 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897123 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892454 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892570 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 0.897074 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861926 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204859 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205566 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677370 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829420 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 3.677313 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829362 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264581 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263149 Mulliken atomic charges: 1 1 C -0.149101 2 C -0.148796 3 C -0.080798 4 C -0.151540 5 C -0.151506 6 C -0.080530 7 H 0.140063 8 H 0.140070 9 H 0.138124 10 H 0.102877 11 H 0.107546 12 H 0.107430 13 H 0.102926 14 H 0.138074 15 C -0.204859 16 C -0.205566 17 C 0.322630 18 H 0.170580 19 C 0.322687 20 H 0.170638 21 O -0.264581 22 O -0.263220 23 O -0.263149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009038 2 C -0.008726 3 C 0.057326 4 C 0.058883 5 C 0.058850 6 C 0.057544 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 -0.034279 16 C -0.034928 17 C 0.322630 18 H 0.000000 19 C 0.322687 20 H 0.000000 21 O -0.264581 22 O -0.263220 23 O -0.263149 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157743 2 C -0.156467 3 C -0.120116 4 C -0.063040 5 C -0.063312 6 C -0.118203 7 H 0.140628 8 H 0.140686 9 H 0.098454 10 H 0.058094 11 H 0.057207 12 H 0.057094 13 H 0.058226 14 H 0.098241 15 C -0.134878 16 C -0.137573 17 C 1.154399 18 H 0.094340 19 C 1.155809 20 H 0.094535 21 O -0.819834 22 O -0.717837 23 O -0.718302 Sum of APT charges= 0.00041 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017115 2 C -0.015781 3 C -0.021662 4 C 0.052262 5 C 0.052008 6 C -0.019962 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 -0.040538 16 C -0.043039 17 C 1.154399 18 H 0.000000 19 C 1.155809 20 H 0.000000 21 O -0.819834 22 O -0.717837 23 O -0.718302 Sum of APT charges= 0.00041 Full mass-weighted force constant matrix: Low frequencies --- -811.5878 -5.0317 -4.3605 -1.7042 0.0519 0.0676 Low frequencies --- 0.1194 60.5401 123.7535 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3409600 16.5772099 8.9923481 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -811.5878 60.5399 123.7535 Red. masses -- 7.0362 4.4864 7.1626 Frc consts -- 2.7306 0.0097 0.0646 IR Inten -- 96.6393 0.5529 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 3 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 6 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 7 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 10 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 18 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.12 4 5 6 A A A Frequencies -- 139.1102 167.1969 218.9371 Red. masses -- 8.3576 14.4066 4.4258 Frc consts -- 0.0953 0.2373 0.1250 IR Inten -- 4.1549 0.3651 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.06 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.09 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 7 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 10 1 0.26 0.00 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 12 1 0.24 0.01 0.05 -0.09 0.00 0.01 -0.22 0.20 -0.16 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 14 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.08 -0.01 -0.10 0.00 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 18 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 20 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.30 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.6165 257.5029 359.2878 Red. masses -- 3.8324 1.9120 3.0002 Frc consts -- 0.1243 0.0747 0.2282 IR Inten -- 3.3486 0.1324 2.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 4 6 -0.12 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 7 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 8 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 9 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 10 1 -0.23 -0.01 -0.05 0.40 -0.21 -0.14 0.33 0.01 -0.12 11 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 12 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 0.20 0.00 0.24 13 1 -0.23 0.01 -0.06 -0.41 -0.20 0.14 0.33 -0.01 -0.12 14 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 18 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 20 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 21 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6582 446.6114 500.6196 Red. masses -- 11.0596 7.0377 2.1229 Frc consts -- 0.9944 0.8271 0.3135 IR Inten -- 19.6281 0.0313 0.0492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 3 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 4 6 -0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 5 6 -0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 -0.02 6 6 0.04 -0.01 0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 7 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 8 1 -0.15 0.00 -0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 9 1 0.12 0.03 0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 10 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 11 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 12 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 13 1 -0.10 -0.01 0.08 0.04 0.14 0.04 0.17 0.01 -0.16 14 1 0.12 -0.03 0.10 0.02 0.01 0.06 -0.10 0.03 -0.09 15 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 0.01 0.04 16 6 0.16 -0.02 -0.11 -0.21 0.02 -0.29 0.00 0.01 -0.04 17 6 0.13 0.01 -0.12 0.13 -0.07 0.26 0.01 -0.02 0.04 18 1 0.20 -0.02 -0.12 0.10 0.17 0.34 0.02 0.07 0.09 19 6 0.13 -0.02 -0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 20 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 21 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 0.25 0.03 0.01 -0.15 0.02 0.01 -0.03 23 8 -0.31 0.28 0.25 -0.02 0.00 0.15 -0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9499 581.9217 601.4432 Red. masses -- 6.2308 5.5752 5.5630 Frc consts -- 1.1306 1.1123 1.1856 IR Inten -- 17.5130 0.4736 1.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 2 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 3 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 5 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.02 -0.18 6 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 7 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 8 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 9 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 10 1 -0.05 0.05 0.07 0.00 0.14 0.19 0.22 -0.13 -0.24 11 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 12 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 13 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 15 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 16 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 17 6 0.23 0.13 -0.06 -0.08 -0.01 -0.03 0.09 0.00 0.09 18 1 0.34 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 19 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 20 1 -0.35 -0.34 0.11 0.04 0.03 0.00 0.03 0.00 0.04 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 22 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 23 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.1519 698.0538 734.4300 Red. masses -- 6.7841 12.1724 6.0647 Frc consts -- 1.8166 3.4946 1.9274 IR Inten -- 9.2777 0.8524 4.8325 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 4 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 7 1 -0.07 -0.06 -0.08 0.02 -0.01 0.01 -0.03 0.00 -0.03 8 1 -0.06 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 9 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 10 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 11 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 14 1 -0.23 0.17 -0.13 0.01 0.01 -0.01 0.12 -0.04 0.10 15 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 17 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 18 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 19 6 0.27 0.03 0.32 0.05 -0.39 0.04 -0.09 0.06 -0.30 20 1 -0.29 -0.08 -0.12 0.02 0.25 -0.13 0.42 -0.22 0.16 21 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 22 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 23 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5156 802.0362 819.4501 Red. masses -- 5.8249 1.1459 1.2143 Frc consts -- 2.0428 0.4343 0.4804 IR Inten -- 7.5910 72.1500 0.3783 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 2 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 5 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 6 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 7 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.05 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 9 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 10 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.31 0.26 0.24 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.14 0.27 -0.31 13 1 -0.05 -0.01 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5349 891.6233 970.8832 Red. masses -- 1.5095 1.1530 1.4842 Frc consts -- 0.6849 0.5401 0.8243 IR Inten -- 1.2892 13.5596 1.0267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 5 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 6 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 7 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 8 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 9 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 10 1 -0.13 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 11 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 12 1 0.03 0.03 0.11 0.03 -0.08 0.07 -0.02 -0.02 -0.05 13 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.19 14 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.17 0.01 0.14 15 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 17 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 18 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.40 0.16 0.32 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 20 1 -0.02 0.07 -0.02 -0.38 0.10 -0.28 -0.41 0.16 -0.33 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.6425 984.5312 996.7318 Red. masses -- 1.3216 1.4596 2.0586 Frc consts -- 0.7427 0.8336 1.2050 IR Inten -- 0.0556 2.7403 0.1075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 -0.02 0.01 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 3 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 5 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 6 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 7 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.01 -0.11 -0.11 8 1 0.21 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 9 1 -0.37 -0.06 -0.27 0.15 0.03 0.07 -0.34 0.05 -0.29 10 1 0.03 -0.15 0.07 0.03 -0.01 -0.04 -0.08 -0.14 0.13 11 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.01 -0.11 0.18 13 1 0.03 0.15 0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 14 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 19 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 20 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 21 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0748 1063.9624 1069.2391 Red. masses -- 1.6375 2.0731 2.1141 Frc consts -- 1.0822 1.3827 1.4240 IR Inten -- 0.0789 1.9028 18.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 3 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 5 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 6 6 0.06 -0.03 0.03 -0.01 -0.07 -0.07 0.01 -0.02 0.00 7 1 0.13 0.15 -0.06 0.06 0.16 -0.09 0.08 0.08 -0.02 8 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 9 1 0.16 0.03 0.17 0.31 0.08 -0.41 0.06 0.00 0.06 10 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.04 0.02 11 1 0.01 0.11 -0.45 -0.01 0.18 0.07 0.01 0.07 -0.13 12 1 -0.01 0.11 0.45 -0.02 -0.17 0.08 -0.01 0.06 0.13 13 1 0.21 0.05 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 14 1 -0.17 0.03 -0.16 0.30 -0.08 -0.41 -0.06 0.00 -0.06 15 6 -0.01 0.00 -0.04 0.01 0.01 -0.04 -0.08 -0.03 0.08 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 18 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 19 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 20 1 -0.22 -0.03 -0.05 0.11 -0.18 0.15 0.46 0.38 -0.23 21 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.8372 1099.6156 1101.8038 Red. masses -- 1.1655 5.3013 1.6985 Frc consts -- 0.8246 3.7767 1.2149 IR Inten -- 3.2994 2.7822 9.3078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 3 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 4 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 5 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 6 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 7 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 8 1 0.01 0.01 0.01 0.02 0.02 0.01 0.15 -0.36 -0.20 9 1 -0.13 -0.01 0.04 -0.16 0.00 0.09 0.15 0.11 -0.02 10 1 0.00 -0.11 0.04 0.00 -0.11 0.05 -0.12 -0.17 0.27 11 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 12 1 0.02 -0.03 -0.03 0.01 -0.01 -0.01 0.07 -0.26 -0.12 13 1 -0.01 0.11 0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 14 1 -0.13 0.01 0.04 -0.16 0.00 0.09 -0.15 0.11 0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 16 6 0.05 -0.03 -0.03 0.24 -0.01 -0.20 0.03 -0.02 0.01 17 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 18 1 -0.32 0.56 0.22 0.36 -0.21 -0.33 0.11 0.10 0.15 19 6 -0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 -0.01 0.00 20 1 -0.32 -0.55 0.22 0.36 0.21 -0.33 -0.12 0.09 -0.14 21 8 0.02 0.00 -0.01 -0.24 0.00 0.18 0.00 0.03 0.00 22 8 -0.01 0.03 0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 23 8 -0.01 -0.03 0.01 -0.07 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5616 1167.4536 1182.3518 Red. masses -- 1.1597 1.1564 1.2225 Frc consts -- 0.9203 0.9287 1.0069 IR Inten -- 1.3493 3.1945 0.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 3 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 5 6 -0.04 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 6 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 7 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 8 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 9 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.06 0.39 10 1 0.09 0.38 -0.29 0.02 0.51 -0.18 -0.05 -0.10 0.12 11 1 -0.09 -0.35 0.29 -0.07 -0.42 0.08 0.02 0.08 0.01 12 1 -0.09 0.36 0.30 0.07 -0.41 -0.07 0.02 -0.08 0.01 13 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 14 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.09 0.03 -0.01 -0.03 0.00 -0.01 0.08 -0.03 0.02 19 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.8872 1203.0259 1208.5302 Red. masses -- 1.4509 1.5061 2.0820 Frc consts -- 1.2287 1.2843 1.7916 IR Inten -- 88.0357 0.8715 167.3545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.02 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 6 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 7 1 -0.12 -0.27 0.10 0.21 0.55 -0.10 0.10 0.25 -0.09 8 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 9 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.02 -0.41 10 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 11 1 0.04 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.03 -0.19 -0.07 13 1 0.00 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 14 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.41 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 16 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 17 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 18 1 0.11 -0.12 -0.07 -0.07 0.01 -0.03 0.21 -0.21 -0.12 19 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 1 -0.11 -0.12 0.07 -0.07 -0.01 -0.03 -0.21 -0.21 0.12 21 8 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7512 1303.9418 1335.8626 Red. masses -- 1.1066 2.6403 1.3208 Frc consts -- 1.0070 2.6450 1.3887 IR Inten -- 3.1966 0.0635 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 3 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 5 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 6 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 7 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 8 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 9 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 10 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 11 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 13 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 18 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 1 -0.05 0.00 -0.02 -0.22 -0.57 0.21 -0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.6271 1401.3389 1409.6055 Red. masses -- 8.1377 1.1164 3.4979 Frc consts -- 9.2853 1.2917 4.0950 IR Inten -- 220.3182 5.3671 1.5500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 2 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 3 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 4 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 5 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 6 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 7 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 8 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 9 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 10 1 0.10 -0.08 -0.05 -0.35 0.26 0.19 -0.08 -0.18 0.19 11 1 -0.06 -0.04 -0.13 0.23 0.25 0.40 -0.05 -0.27 0.28 12 1 -0.06 0.04 -0.13 -0.22 0.24 -0.39 -0.05 0.27 0.28 13 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 14 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1414.9925 1442.3941 1470.8570 Red. masses -- 1.1223 2.2899 6.0572 Frc consts -- 1.3239 2.8069 7.7208 IR Inten -- 3.2024 2.8925 95.7562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 3 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 4 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 5 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.00 -0.06 6 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 7 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 8 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 9 1 0.00 -0.01 -0.02 0.05 -0.07 -0.03 -0.13 0.01 -0.11 10 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 11 1 0.23 0.23 0.40 0.01 -0.33 0.32 0.02 0.11 -0.08 12 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 13 1 -0.35 -0.26 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 14 1 0.00 0.01 -0.02 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 18 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.2431 1665.8265 1691.7808 Red. masses -- 4.5809 9.5885 8.3939 Frc consts -- 6.4363 15.6768 14.1548 IR Inten -- 1.8948 14.3517 17.1301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 3 6 0.17 -0.01 -0.22 -0.11 0.13 0.17 -0.26 0.13 0.31 4 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 5 6 -0.03 0.03 0.08 0.00 0.02 -0.02 -0.03 0.01 0.08 6 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 7 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 8 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 9 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 10 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 13 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6483 2176.0148 2980.5386 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9073 5.6891 IR Inten -- 632.2228 202.2728 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 12 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 17 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.13 -0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.2222 3071.7936 3073.0418 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8131 5.8257 5.8514 IR Inten -- 17.1071 11.7068 4.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 0.19 0.39 -0.31 -0.14 -0.30 0.30 0.13 0.30 11 1 0.38 -0.16 -0.14 0.52 -0.19 -0.14 -0.48 0.17 0.13 12 1 0.38 0.16 -0.13 0.49 0.17 -0.13 0.51 0.18 -0.14 13 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2977 3166.4599 3186.3713 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3687 6.3683 6.4446 IR Inten -- 57.3555 4.8353 32.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 3 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 7 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 8 1 -0.06 -0.06 0.08 0.08 0.07 -0.09 0.39 0.35 -0.46 9 1 -0.11 0.71 -0.07 0.10 -0.65 0.07 -0.02 0.11 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.66 0.06 0.11 0.70 0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.5759 3224.2360 3230.3392 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5401 6.6186 6.6836 IR Inten -- 59.1784 46.3307 82.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 -0.39 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.03 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.02 -0.24 -0.42 0.53 0.23 0.40 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.02 0.23 -0.41 -0.51 0.24 -0.42 -0.53 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1479.076212049.346872672.57691 X 1.00000 -0.00003 -0.00254 Y 0.00003 1.00000 0.00001 Z 0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04226 0.03241 Rotational constants (GHZ): 1.22018 0.88064 0.67528 1 imaginary frequencies ignored. Zero-point vibrational energy 486478.4 (Joules/Mol) 116.27113 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.10 178.05 200.15 240.56 315.00 (Kelvin) 337.56 370.49 516.93 562.07 642.57 720.28 798.45 837.25 865.34 969.95 1004.34 1056.68 1110.04 1153.95 1179.00 1262.58 1282.85 1396.88 1405.17 1416.52 1434.07 1523.77 1530.80 1538.39 1576.66 1582.10 1585.25 1669.79 1679.70 1701.14 1724.93 1730.88 1738.80 1788.04 1876.08 1922.01 2002.24 2016.21 2028.11 2035.86 2075.28 2116.23 2221.82 2396.75 2434.09 3019.48 3130.80 4288.33 4320.96 4419.62 4421.42 4554.15 4555.82 4584.47 4599.15 4638.95 4647.73 Zero-point correction= 0.185290 (Hartree/Particle) Thermal correction to Energy= 0.195293 Thermal correction to Enthalpy= 0.196238 Thermal correction to Gibbs Free Energy= 0.149519 Sum of electronic and zero-point Energies= 0.134787 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.246 98.328 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.771 33.285 26.418 Vibration 1 0.597 1.973 4.440 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.467 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.679 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.168379D-68 -68.773712 -158.357325 Total V=0 0.284130D+17 16.453517 37.885624 Vib (Bot) 0.176953D-82 -82.752143 -190.543850 Vib (Bot) 1 0.341080D+01 0.532857 1.226948 Vib (Bot) 2 0.164987D+01 0.217450 0.500697 Vib (Bot) 3 0.146204D+01 0.164959 0.379832 Vib (Bot) 4 0.120642D+01 0.081497 0.187654 Vib (Bot) 5 0.903875D+00 -0.043892 -0.101065 Vib (Bot) 6 0.837781D+00 -0.076870 -0.176999 Vib (Bot) 7 0.755212D+00 -0.121931 -0.280757 Vib (Bot) 8 0.510392D+00 -0.292096 -0.672577 Vib (Bot) 9 0.459344D+00 -0.337862 -0.777956 Vib (Bot) 10 0.385028D+00 -0.414507 -0.954439 Vib (Bot) 11 0.328119D+00 -0.483969 -1.114380 Vib (Bot) 12 0.281442D+00 -0.550612 -1.267831 Vib (Bot) 13 0.261356D+00 -0.582767 -1.341872 Vib (Bot) 14 0.247901D+00 -0.605723 -1.394728 Vib (V=0) 0.298598D+03 2.475087 5.699099 Vib (V=0) 1 0.394726D+01 0.596295 1.373021 Vib (V=0) 2 0.222397D+01 0.347129 0.799294 Vib (V=0) 3 0.204517D+01 0.310730 0.715482 Vib (V=0) 4 0.180592D+01 0.256700 0.591073 Vib (V=0) 5 0.153295D+01 0.185528 0.427195 Vib (V=0) 6 0.147564D+01 0.168981 0.389093 Vib (V=0) 7 0.140573D+01 0.147902 0.340556 Vib (V=0) 8 0.121449D+01 0.084395 0.194326 Vib (V=0) 9 0.117897D+01 0.071502 0.164639 Vib (V=0) 10 0.113107D+01 0.053489 0.123162 Vib (V=0) 11 0.109805D+01 0.040622 0.093534 Vib (V=0) 12 0.107377D+01 0.030910 0.071174 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105808D+01 0.024519 0.056457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101886D+07 6.008115 13.834195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011938 0.000030050 -0.000001093 2 6 0.000008178 -0.000031485 -0.000006862 3 6 -0.000012017 0.000031356 0.000008955 4 6 -0.000001781 0.000005554 -0.000008233 5 6 0.000007400 -0.000018797 -0.000009187 6 6 0.000023524 -0.000018404 0.000005494 7 1 0.000000053 0.000002011 -0.000000244 8 1 -0.000000253 0.000000999 0.000000293 9 1 -0.000003212 -0.000008296 -0.000009550 10 1 0.000020005 -0.000000890 0.000003470 11 1 -0.000000165 -0.000000447 0.000006814 12 1 0.000021218 0.000009595 -0.000004605 13 1 -0.000023487 0.000003024 0.000008471 14 1 0.000012695 -0.000027243 0.000009465 15 6 0.000012451 -0.000012389 0.000010471 16 6 -0.000024373 -0.000024353 0.000009559 17 6 0.000000718 -0.000008901 -0.000007510 18 1 -0.000007928 0.000036147 -0.000000433 19 6 -0.000029860 0.000035620 -0.000009883 20 1 0.000020416 -0.000024576 -0.000006634 21 8 -0.000000142 0.000017900 -0.000009447 22 8 -0.000000957 -0.000018978 0.000001262 23 8 -0.000010544 0.000022502 0.000009428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036147 RMS 0.000015087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054592 RMS 0.000015924 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05555 0.00235 0.00380 0.00792 0.00964 Eigenvalues --- 0.00983 0.01038 0.01218 0.01365 0.01484 Eigenvalues --- 0.01901 0.02010 0.02184 0.02531 0.03083 Eigenvalues --- 0.03692 0.04084 0.04137 0.04262 0.04537 Eigenvalues --- 0.05299 0.06212 0.07151 0.07812 0.08276 Eigenvalues --- 0.08539 0.08777 0.09185 0.10266 0.10578 Eigenvalues --- 0.10910 0.11178 0.11278 0.12795 0.16652 Eigenvalues --- 0.17243 0.17465 0.18958 0.24619 0.28423 Eigenvalues --- 0.29281 0.31342 0.31599 0.31961 0.33123 Eigenvalues --- 0.33708 0.35224 0.35510 0.35884 0.36562 Eigenvalues --- 0.36914 0.38108 0.39338 0.39985 0.40930 Eigenvalues --- 0.42730 0.44900 0.50214 0.57682 0.64328 Eigenvalues --- 0.70219 1.13559 1.181731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.11491 -0.12593 0.00122 0.17947 -0.05352 R6 R7 R8 R9 R10 1 -0.12240 0.00077 0.14907 -0.04124 -0.01026 R11 R12 R13 R14 R15 1 -0.01354 0.38645 0.12777 0.00783 -0.00039 R16 R17 R18 R19 R20 1 0.00152 -0.01029 0.00064 0.00005 -0.00144 R21 R22 R23 R24 R25 1 0.49205 0.15979 0.18991 0.04378 0.08188 R26 R27 R28 R29 R30 1 -0.03068 -0.13299 0.01400 -0.01127 0.01116 R31 R32 R33 R34 R35 1 -0.01402 0.00054 -0.00399 0.00302 -0.00326 A1 A2 A3 A4 A5 1 0.01708 -0.03870 0.02122 0.01321 -0.03736 A6 A7 A8 A9 A10 1 0.02266 0.04509 0.02042 0.00321 0.01096 A11 A12 A13 A14 A15 1 -0.00964 -0.00525 -0.00733 0.00298 0.00776 A16 A17 A18 A19 A20 1 0.01564 0.00395 -0.01246 -0.00834 -0.01057 A21 A22 A23 A24 A25 1 0.01108 0.04258 0.01946 -0.00414 0.01897 A26 A27 A28 A29 A30 1 0.06112 0.01124 0.02150 0.06491 0.00868 A31 A32 A33 A34 A35 1 -0.01298 0.00302 0.00997 -0.01394 0.00570 A36 A37 D1 D2 D3 1 0.00823 -0.01256 -0.00141 0.00611 -0.00185 D4 D5 D6 D7 D8 1 0.00568 0.13564 -0.02627 0.14211 -0.01981 D9 D10 D11 D12 D13 1 -0.13131 0.06185 -0.14492 0.04825 0.12634 D14 D15 D16 D17 D18 1 0.11728 0.11839 -0.06151 -0.07058 -0.06946 D19 D20 D21 D22 D23 1 0.00045 -0.00311 -0.01152 0.01071 0.00715 D24 D25 D26 D27 D28 1 -0.00126 0.00390 0.00033 -0.00808 -0.12906 D29 D30 D31 D32 D33 1 0.03035 -0.11877 0.04064 -0.11584 0.04357 D34 D35 D36 D37 D38 1 0.00030 0.19126 -0.18348 0.00748 -0.03355 D39 D40 D41 D42 D43 1 -0.03799 0.15504 0.15060 0.03305 0.02828 D44 D45 D46 D47 D48 1 -0.16432 -0.16909 0.05443 0.05794 -0.05430 D49 1 -0.05054 Angle between quadratic step and forces= 66.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128500 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00000 0.00000 0.00000 0.00000 2.63948 R2 2.63489 0.00003 0.00000 0.00012 0.00012 2.63501 R3 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07770 R4 4.98050 -0.00005 0.00000 -0.00082 -0.00082 4.97968 R5 4.99516 -0.00002 0.00000 0.00124 0.00124 4.99640 R6 2.63507 0.00000 0.00000 -0.00007 -0.00007 2.63501 R7 2.07770 0.00000 0.00000 0.00001 0.00001 2.07770 R8 4.97900 0.00000 0.00000 0.00069 0.00069 4.97968 R9 4.99679 0.00003 0.00000 -0.00040 -0.00040 4.99640 R10 2.81526 0.00001 0.00000 -0.00004 -0.00004 2.81522 R11 2.08296 -0.00001 0.00000 -0.00004 -0.00004 2.08292 R12 4.10007 0.00001 0.00000 0.00147 0.00147 4.10154 R13 4.57969 -0.00001 0.00000 0.00028 0.00028 4.57996 R14 2.87627 0.00000 0.00000 0.00002 0.00002 2.87629 R15 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R16 2.12406 0.00000 0.00000 0.00003 0.00003 2.12408 R17 2.81516 0.00002 0.00000 0.00006 0.00006 2.81522 R18 2.12409 0.00001 0.00000 0.00000 0.00000 2.12408 R19 2.12810 0.00000 0.00000 0.00003 0.00003 2.12813 R20 2.08293 0.00000 0.00000 0.00000 0.00000 2.08292 R21 4.10313 -0.00003 0.00000 -0.00161 -0.00161 4.10152 R22 4.57965 0.00005 0.00000 0.00030 0.00030 4.57996 R23 4.83697 0.00001 0.00000 0.00101 0.00101 4.83798 R24 4.56776 0.00000 0.00000 -0.00185 -0.00185 4.56591 R25 4.56481 -0.00001 0.00000 0.00112 0.00112 4.56593 R26 5.09213 -0.00001 0.00000 -0.00366 -0.00366 5.08847 R27 2.66477 0.00000 0.00000 -0.00003 -0.00003 2.66474 R28 2.81226 0.00000 0.00000 -0.00011 -0.00011 2.81215 R29 2.06470 -0.00001 0.00000 -0.00007 -0.00007 2.06463 R30 2.81213 -0.00005 0.00000 0.00001 0.00001 2.81215 R31 2.06462 -0.00002 0.00000 0.00001 0.00001 2.06463 R32 2.66375 0.00001 0.00000 0.00009 0.00009 2.66385 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R34 2.66391 -0.00001 0.00000 -0.00006 -0.00006 2.66385 R35 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30642 A1 2.06167 -0.00002 0.00000 -0.00017 -0.00017 2.06151 A2 2.10123 0.00001 0.00000 0.00007 0.00007 2.10129 A3 2.10773 0.00001 0.00000 0.00007 0.00007 2.10780 A4 2.06142 0.00001 0.00000 0.00009 0.00009 2.06151 A5 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A6 2.10784 0.00000 0.00000 -0.00004 -0.00004 2.10780 A7 2.08876 0.00001 0.00000 0.00028 0.00028 2.08905 A8 2.10287 -0.00001 0.00000 -0.00004 -0.00004 2.10283 A9 2.02200 0.00000 0.00000 0.00009 0.00009 2.02210 A10 1.98131 -0.00001 0.00000 -0.00006 -0.00006 1.98125 A11 1.87278 0.00000 0.00000 0.00023 0.00023 1.87301 A12 1.92418 0.00000 0.00000 -0.00004 -0.00004 1.92414 A13 1.90513 0.00001 0.00000 0.00001 0.00002 1.90514 A14 1.92021 0.00000 0.00000 0.00007 0.00007 1.92029 A15 1.85528 -0.00001 0.00000 -0.00023 -0.00024 1.85505 A16 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A17 1.92023 -0.00001 0.00000 0.00006 0.00006 1.92029 A18 1.90529 0.00000 0.00000 -0.00015 -0.00015 1.90514 A19 1.92383 0.00002 0.00000 0.00031 0.00031 1.92414 A20 1.87338 -0.00001 0.00000 -0.00037 -0.00037 1.87301 A21 1.85490 0.00000 0.00000 0.00015 0.00015 1.85505 A22 2.08949 -0.00001 0.00000 -0.00044 -0.00044 2.08904 A23 2.10264 0.00001 0.00000 0.00019 0.00019 2.10283 A24 2.02207 0.00000 0.00000 0.00002 0.00002 2.02210 A25 1.86727 -0.00002 0.00000 0.00000 0.00000 1.86727 A26 2.19863 -0.00001 0.00000 0.00018 0.00018 2.19881 A27 2.10123 0.00003 0.00000 0.00029 0.00029 2.10152 A28 1.86725 0.00003 0.00000 0.00002 0.00002 1.86727 A29 2.19875 0.00002 0.00000 0.00006 0.00006 2.19881 A30 2.10166 -0.00003 0.00000 -0.00014 -0.00014 2.10152 A31 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A32 2.35364 0.00000 0.00000 0.00004 0.00004 2.35368 A33 2.02623 0.00000 0.00000 -0.00005 -0.00005 2.02619 A34 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90332 A35 2.35374 -0.00001 0.00000 -0.00006 -0.00006 2.35368 A36 2.02611 0.00001 0.00000 0.00007 0.00007 2.02619 A37 1.88348 0.00000 0.00000 -0.00002 -0.00002 1.88346 D1 -0.00018 0.00003 0.00000 0.00018 0.00018 0.00000 D2 -2.97316 0.00002 0.00000 0.00009 0.00009 -2.97307 D3 2.97309 0.00000 0.00000 -0.00002 -0.00002 2.97307 D4 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D5 -0.59873 -0.00003 0.00000 -0.00102 -0.00102 -0.59974 D6 2.94937 -0.00002 0.00000 -0.00039 -0.00039 2.94898 D7 2.71184 -0.00001 0.00000 -0.00081 -0.00081 2.71103 D8 -0.02325 0.00000 0.00000 -0.00018 -0.00018 -0.02343 D9 0.60019 0.00000 0.00000 -0.00045 -0.00045 0.59974 D10 -2.94950 0.00000 0.00000 0.00052 0.00052 -2.94898 D11 -2.71068 0.00001 0.00000 -0.00035 -0.00035 -2.71103 D12 0.02281 0.00001 0.00000 0.00062 0.00062 0.02343 D13 -0.57560 -0.00001 0.00000 0.00170 0.00170 -0.57390 D14 1.53087 0.00000 0.00000 0.00184 0.00184 1.53271 D15 -2.73898 -0.00001 0.00000 0.00167 0.00167 -2.73731 D16 2.95583 -0.00001 0.00000 0.00080 0.00080 2.95663 D17 -1.22089 0.00000 0.00000 0.00094 0.00094 -1.21995 D18 0.79244 -0.00001 0.00000 0.00077 0.00077 0.79322 D19 0.00243 0.00000 0.00000 -0.00244 -0.00244 -0.00001 D20 -2.16263 -0.00001 0.00000 -0.00289 -0.00289 -2.16552 D21 2.09140 -0.00001 0.00000 -0.00301 -0.00301 2.08839 D22 -2.08571 0.00000 0.00000 -0.00271 -0.00271 -2.08842 D23 2.03241 -0.00002 0.00000 -0.00315 -0.00315 2.02926 D24 0.00326 -0.00001 0.00000 -0.00328 -0.00328 -0.00002 D25 2.16797 0.00000 0.00000 -0.00247 -0.00247 2.16549 D26 0.00290 -0.00001 0.00000 -0.00292 -0.00292 -0.00001 D27 -2.02625 -0.00001 0.00000 -0.00305 -0.00305 -2.02929 D28 0.57168 0.00002 0.00000 0.00224 0.00224 0.57392 D29 -2.95830 0.00001 0.00000 0.00168 0.00168 -2.95662 D30 2.73478 0.00001 0.00000 0.00255 0.00255 2.73733 D31 -0.79519 0.00001 0.00000 0.00199 0.00199 -0.79320 D32 -1.53537 0.00002 0.00000 0.00268 0.00268 -1.53269 D33 1.21784 0.00001 0.00000 0.00212 0.00212 1.21996 D34 0.00136 -0.00003 0.00000 -0.00137 -0.00137 0.00000 D35 2.63948 0.00000 0.00000 -0.00153 -0.00153 2.63795 D36 -2.63557 -0.00004 0.00000 -0.00240 -0.00240 -2.63796 D37 0.00255 -0.00001 0.00000 -0.00256 -0.00256 -0.00001 D38 0.00855 0.00003 0.00000 0.00135 0.00135 0.00990 D39 -3.13067 0.00002 0.00000 0.00169 0.00169 -3.12898 D40 2.67929 0.00002 0.00000 0.00228 0.00228 2.68158 D41 -0.45992 0.00001 0.00000 0.00262 0.00262 -0.45730 D42 -0.01085 0.00003 0.00000 0.00095 0.00095 -0.00990 D43 3.12749 0.00003 0.00000 0.00149 0.00149 3.12898 D44 -2.68261 -0.00002 0.00000 0.00104 0.00104 -2.68157 D45 0.45574 -0.00002 0.00000 0.00157 0.00157 0.45731 D46 -0.01534 -0.00001 0.00000 -0.00075 -0.00075 -0.01609 D47 3.12438 0.00000 0.00000 -0.00102 -0.00102 3.12336 D48 0.01619 -0.00001 0.00000 -0.00010 -0.00010 0.01609 D49 -3.12284 -0.00001 0.00000 -0.00052 -0.00052 -3.12336 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:19:53 2010.