Entering Link 1 = C:\G03W\l1.exe PID= 352. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt( toEXO)_Opt_ExoTS(method1).chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------------- DielsAlder_fragment1Opt(toEXO)_Opt_ExoTS(method1) ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34304 0.67191 -0.66034 H -3.13382 1.31597 -1.05375 C -2.34286 -0.67217 -0.66046 H -3.13353 -1.31632 -1.05395 C -1.12277 -1.28953 -0.0331 H -1.15014 -2.40725 -0.04743 C -1.12311 1.28936 -0.03298 H -1.1507 2.40708 -0.04728 C 0.61128 -0.76996 -1.16867 H 0.58 -1.17686 -2.21274 C 0.61087 0.77004 -1.16864 H 0.57935 1.17687 -2.21271 C -1.02798 0.76259 1.40576 H -0.09226 1.15366 1.88264 H -1.89623 1.15124 1.99538 C -1.02762 -0.76278 1.4057 H -0.09169 -1.15346 1.88246 H -1.89563 -1.1519 1.99537 C 1.41114 1.14312 -0.19696 C 1.41134 -1.14291 -0.19686 O 2.1465 0.00017 0.1327 O 1.94949 2.20878 0.05322 O 1.9499 -2.20847 0.05328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5043 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.1369 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.7682 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.5351 calculate D2E/DX2 analytically ! ! R10 R(5,20) 2.5436 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.6534 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.1368 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.7681 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.5351 calculate D2E/DX2 analytically ! ! R16 R(7,19) 2.5438 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.6534 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.54 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.3129 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.121 calculate D2E/DX2 analytically ! ! R22 R(11,19) 1.3129 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R25 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R26 R(14,19) 2.5661 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R29 R(17,20) 2.5657 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.3985 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.3985 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.1046 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6628 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.2283 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 126.1011 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.232 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6627 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.6441 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 107.4756 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 110.8871 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 112.6402 calculate D2E/DX2 analytically ! ! A11 A(1,7,13) 107.4735 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 110.8881 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 111.2844 calculate D2E/DX2 analytically ! ! A14 A(10,9,20) 127.108 calculate D2E/DX2 analytically ! ! A15 A(11,9,20) 106.5127 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 111.2789 calculate D2E/DX2 analytically ! ! A17 A(9,11,19) 106.4995 calculate D2E/DX2 analytically ! ! A18 A(12,11,19) 127.1082 calculate D2E/DX2 analytically ! ! A19 A(7,13,14) 109.3183 calculate D2E/DX2 analytically ! ! A20 A(7,13,15) 109.0581 calculate D2E/DX2 analytically ! ! A21 A(7,13,16) 110.0679 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.6013 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.4126 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 110.3322 calculate D2E/DX2 analytically ! ! A25 A(5,16,13) 110.0687 calculate D2E/DX2 analytically ! ! A26 A(5,16,17) 109.322 calculate D2E/DX2 analytically ! ! A27 A(5,16,18) 109.053 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 110.4131 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 110.3332 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 107.6003 calculate D2E/DX2 analytically ! ! A31 A(11,19,21) 105.2323 calculate D2E/DX2 analytically ! ! A32 A(11,19,22) 131.9918 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 115.6937 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 105.2243 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 131.9885 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 115.6949 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 109.6362 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0041 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.2408 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 179.241 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0043 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.7167 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,13) 121.7151 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 179.9852 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,13) -57.583 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -179.9959 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) 57.5696 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 0.7138 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) -121.7206 calculate D2E/DX2 analytically ! ! D13 D(3,5,16,13) -55.0238 calculate D2E/DX2 analytically ! ! D14 D(3,5,16,17) -176.4628 calculate D2E/DX2 analytically ! ! D15 D(3,5,16,18) 66.1444 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) -178.5396 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 60.0214 calculate D2E/DX2 analytically ! ! D18 D(6,5,16,18) -57.3714 calculate D2E/DX2 analytically ! ! D19 D(1,7,13,14) 176.4815 calculate D2E/DX2 analytically ! ! D20 D(1,7,13,15) -66.1239 calculate D2E/DX2 analytically ! ! D21 D(1,7,13,16) 55.0459 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,14) -60.0083 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,15) 57.3864 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,16) 178.5562 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,19) -142.2438 calculate D2E/DX2 analytically ! ! D27 D(20,9,11,12) 142.2632 calculate D2E/DX2 analytically ! ! D28 D(20,9,11,19) 0.019 calculate D2E/DX2 analytically ! ! D29 D(10,9,20,21) 118.9452 calculate D2E/DX2 analytically ! ! D30 D(10,9,20,23) -29.2117 calculate D2E/DX2 analytically ! ! D31 D(11,9,20,21) -15.4033 calculate D2E/DX2 analytically ! ! D32 D(11,9,20,23) -163.5601 calculate D2E/DX2 analytically ! ! D33 D(9,11,19,21) 15.3746 calculate D2E/DX2 analytically ! ! D34 D(9,11,19,22) 163.5523 calculate D2E/DX2 analytically ! ! D35 D(12,11,19,21) -118.9469 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,22) 29.2307 calculate D2E/DX2 analytically ! ! D37 D(7,13,16,5) -0.0104 calculate D2E/DX2 analytically ! ! D38 D(7,13,16,17) 120.7753 calculate D2E/DX2 analytically ! ! D39 D(7,13,16,18) -120.4094 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,5) -120.7906 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -0.005 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 118.8103 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,5) 120.3939 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -118.8204 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) -0.0052 calculate D2E/DX2 analytically ! ! D46 D(11,19,21,20) -26.2001 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) 179.579 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) 26.2109 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) -179.586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 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 -2.343042 0.671910 -0.660337 2 1 0 -3.133819 1.315974 -1.053751 3 6 0 -2.342859 -0.672169 -0.660458 4 1 0 -3.133526 -1.316324 -1.053950 5 6 0 -1.122773 -1.289527 -0.033097 6 1 0 -1.150141 -2.407250 -0.047433 7 6 0 -1.123114 1.289364 -0.032976 8 1 0 -1.150703 2.407078 -0.047283 9 6 0 0.611282 -0.769956 -1.168671 10 1 0 0.579997 -1.176860 -2.212736 11 6 0 0.610866 0.770044 -1.168640 12 1 0 0.579353 1.176868 -2.212713 13 6 0 -1.027981 0.762590 1.405758 14 1 0 -0.092264 1.153658 1.882636 15 1 0 -1.896233 1.151238 1.995384 16 6 0 -1.027624 -0.762783 1.405700 17 1 0 -0.091693 -1.153456 1.882462 18 1 0 -1.895632 -1.151899 1.995369 19 6 0 1.411137 1.143120 -0.196963 20 6 0 1.411336 -1.142909 -0.196862 21 8 0 2.146505 0.000169 0.132697 22 8 0 1.949490 2.208780 0.053219 23 8 0 1.949898 -2.208473 0.053276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093125 0.000000 3 C 1.344079 2.175548 0.000000 4 H 2.175516 2.632298 1.093127 0.000000 5 C 2.393684 3.445965 1.504434 2.255213 0.000000 6 H 3.358555 4.337056 2.192916 2.477299 1.118150 7 C 1.504346 2.255133 2.393559 3.445831 2.578891 8 H 2.192787 2.477142 3.358420 4.336898 3.696738 9 C 3.326472 4.288367 2.999132 3.786194 2.136921 10 H 3.791049 4.620595 3.347741 3.892620 2.768203 11 C 2.998929 3.786014 3.326066 4.287955 2.921779 12 H 3.347424 3.892324 3.790482 4.619979 3.705545 13 C 2.450787 3.284809 2.838430 3.847774 2.508082 14 H 3.429985 4.230812 3.855665 4.896287 3.271259 15 H 2.735370 3.294842 3.252351 4.113173 3.266544 16 C 2.838517 3.847881 2.450931 3.284982 1.535138 17 H 3.855692 4.896321 3.430135 4.231051 2.179681 18 H 3.252573 4.113470 2.735611 3.295112 2.175069 19 C 3.811904 4.628238 4.195544 5.238058 3.516436 20 C 4.195680 5.238206 3.811889 4.628222 2.543624 21 O 4.608272 5.569634 4.608202 5.569561 3.518378 22 O 4.614863 5.278496 5.218569 6.284046 4.656651 23 O 5.218734 6.284219 4.614912 5.278549 3.208306 6 7 8 9 10 6 H 0.000000 7 C 3.696741 0.000000 8 H 4.814328 1.118146 0.000000 9 C 2.653398 2.922111 3.802058 0.000000 10 H 3.032454 3.705969 4.530908 1.120991 0.000000 11 C 3.801769 2.136846 2.653384 1.540000 2.209417 12 H 4.530506 2.768086 3.032424 2.209336 2.353728 13 C 3.489208 1.535088 2.197892 3.415197 4.409145 14 H 4.186208 2.179596 2.532971 3.675016 4.759761 15 H 4.170443 2.175094 2.511063 4.471003 5.409254 16 C 2.197926 2.508030 3.489173 3.051795 3.981079 17 H 2.533142 3.271101 4.186027 3.154467 4.149984 18 H 2.510917 3.266609 4.170571 4.054831 4.882368 19 C 4.380369 2.543758 2.860598 2.289944 3.183778 20 C 2.860429 3.516568 4.380505 1.312857 2.180832 21 O 4.086072 3.518505 4.086219 2.154892 3.056207 22 O 5.561077 3.208372 3.108154 3.486644 4.297979 23 O 3.108037 4.656791 5.561218 2.313953 2.841772 11 12 13 14 15 11 C 0.000000 12 H 1.120976 0.000000 13 C 3.051786 3.981015 0.000000 14 H 3.154653 4.150119 1.120675 0.000000 15 H 4.054861 4.882342 1.119182 1.807491 0.000000 16 C 3.414884 4.408802 1.525373 2.185203 2.183045 17 H 3.674597 4.759324 2.185203 2.307114 2.929288 18 H 4.470721 5.408942 2.183055 2.929238 2.303137 19 C 1.312926 2.180883 2.943266 2.566137 3.968016 20 C 2.290086 3.183900 3.485625 3.443740 4.583565 21 O 2.155081 3.056392 3.504188 3.066743 4.597640 22 O 2.314047 2.841930 3.575774 2.937483 4.436213 23 O 3.486782 4.298096 4.418618 4.338307 5.463713 16 17 18 19 20 16 C 0.000000 17 H 1.120667 0.000000 18 H 1.119178 1.807470 0.000000 19 C 3.485477 3.443366 4.583465 0.000000 20 C 2.942996 2.565696 3.967618 2.286029 0.000000 21 O 3.503959 3.066278 4.597356 1.398492 1.398467 22 O 4.418439 4.337878 5.463614 1.219855 3.403817 23 O 3.575571 2.937188 4.435783 3.403830 1.219854 21 22 23 21 O 0.000000 22 O 2.218805 0.000000 23 O 2.218797 4.417253 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 -2.384110 0.671878 -0.740554 2 1 0 -3.152237 1.315936 -1.176548 3 6 0 -2.383904 -0.672201 -0.740677 4 1 0 -3.151902 -1.316362 -1.176753 5 6 0 -1.199881 -1.289551 -0.047647 6 1 0 -1.226412 -2.407274 -0.063465 7 6 0 -1.200259 1.289340 -0.047522 8 1 0 -1.227039 2.407054 -0.063305 9 6 0 0.593578 -0.769950 -1.086853 10 1 0 0.619344 -1.176844 -2.131073 11 6 0 0.593142 0.770050 -1.086831 12 1 0 0.618671 1.176884 -2.131064 13 6 0 -1.183808 0.762554 1.394255 14 1 0 -0.275526 1.153628 1.921510 15 1 0 -2.082960 1.151186 1.935603 16 6 0 -1.183430 -0.762819 1.394204 17 1 0 -0.274919 -1.153486 1.921348 18 1 0 -2.082332 -1.151951 1.935602 19 6 0 1.339167 1.143127 -0.072910 20 6 0 1.339388 -1.142902 -0.072818 21 8 0 2.055454 0.000181 0.296395 22 8 0 1.863046 2.208791 0.206299 23 8 0 1.863503 -2.208462 0.206340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397076 0.8643576 0.6681932 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 424.2806845504 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= 30.073020 Diff= 0.257D+02 RMSDP= 0.188D+00. It= 2 PL= 0.108D+00 DiagD=T ESCF= 4.909941 Diff=-0.252D+02 RMSDP= 0.802D-02. It= 3 PL= 0.441D-01 DiagD=T ESCF= 3.083699 Diff=-0.183D+01 RMSDP= 0.446D-02. It= 4 PL= 0.108D-01 DiagD=F ESCF= 2.675469 Diff=-0.408D+00 RMSDP= 0.701D-03. It= 5 PL= 0.409D-02 DiagD=F ESCF= 2.804352 Diff= 0.129D+00 RMSDP= 0.291D-03. It= 6 PL= 0.245D-02 DiagD=F ESCF= 2.802460 Diff=-0.189D-02 RMSDP= 0.280D-03. It= 7 PL= 0.400D-03 DiagD=F ESCF= 2.801272 Diff=-0.119D-02 RMSDP= 0.373D-04. It= 8 PL= 0.159D-03 DiagD=F ESCF= 2.801734 Diff= 0.462D-03 RMSDP= 0.208D-04. It= 9 PL= 0.106D-03 DiagD=F ESCF= 2.801726 Diff=-0.846D-05 RMSDP= 0.294D-04. It= 10 PL= 0.237D-04 DiagD=F ESCF= 2.801715 Diff=-0.109D-04 RMSDP= 0.222D-05. It= 11 PL= 0.140D-04 DiagD=F ESCF= 2.801720 Diff= 0.583D-05 RMSDP= 0.130D-05. It= 12 PL= 0.816D-05 DiagD=F ESCF= 2.801720 Diff=-0.305D-07 RMSDP= 0.228D-05. It= 13 PL= 0.190D-05 DiagD=F ESCF= 2.801720 Diff=-0.588D-07 RMSDP= 0.140D-06. It= 14 PL= 0.116D-05 DiagD=F ESCF= 2.801720 Diff= 0.347D-07 RMSDP= 0.821D-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= 65 J= 55 Difference= 1.6144580516D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1193539895D-04 Energy= 0.102963345348 NIter= 15. Dipole moment= -2.522234 -0.000239 -0.685420 ********************************************************************** 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 -- -1.59727 -1.45322 -1.44145 -1.36669 -1.22669 Alpha occ. eigenvalues -- -1.18282 -1.14649 -1.03010 -0.87605 -0.85767 Alpha occ. eigenvalues -- -0.82828 -0.79610 -0.68166 -0.66494 -0.65898 Alpha occ. eigenvalues -- -0.65447 -0.62952 -0.59820 -0.57513 -0.56549 Alpha occ. eigenvalues -- -0.55203 -0.54188 -0.53736 -0.50679 -0.50652 Alpha occ. eigenvalues -- -0.47447 -0.47412 -0.44726 -0.44600 -0.43837 Alpha occ. eigenvalues -- -0.42381 -0.42341 -0.37603 -0.35871 Alpha virt. eigenvalues -- -0.03489 -0.03268 0.01943 0.04206 0.04662 Alpha virt. eigenvalues -- 0.09581 0.10425 0.10945 0.11409 0.11647 Alpha virt. eigenvalues -- 0.12293 0.12561 0.12926 0.13246 0.13501 Alpha virt. eigenvalues -- 0.13880 0.14665 0.14899 0.15208 0.15289 Alpha virt. eigenvalues -- 0.15459 0.15584 0.15843 0.17146 0.18574 Alpha virt. eigenvalues -- 0.20307 0.23254 0.23716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153273 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153267 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851626 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.055846 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877110 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.055835 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877115 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.219666 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.219600 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818341 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.166656 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892418 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892608 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.166662 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892411 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892612 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.652824 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.652797 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.289749 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.274813 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.274822 Mulliken atomic charges: 1 1 C -0.153273 2 H 0.148380 3 C -0.153267 4 H 0.148374 5 C -0.055846 6 H 0.122890 7 C -0.055835 8 H 0.122885 9 C -0.219666 10 H 0.181670 11 C -0.219600 12 H 0.181659 13 C -0.166656 14 H 0.107582 15 H 0.107392 16 C -0.166662 17 H 0.107589 18 H 0.107388 19 C 0.347176 20 C 0.347203 21 O -0.289749 22 O -0.274813 23 O -0.274822 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004893 2 H 0.000000 3 C -0.004893 4 H 0.000000 5 C 0.067044 6 H 0.000000 7 C 0.067050 8 H 0.000000 9 C -0.037996 10 H 0.000000 11 C -0.037941 12 H 0.000000 13 C 0.048319 14 H 0.000000 15 H 0.000000 16 C 0.048315 17 H 0.000000 18 H 0.000000 19 C 0.347176 20 C 0.347203 21 O -0.289749 22 O -0.274813 23 O -0.274822 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.204899 2 H 0.140733 3 C -0.204899 4 H 0.140709 5 C 0.226451 6 H 0.019613 7 C 0.226346 8 H 0.019640 9 C -0.348882 10 H 0.154580 11 C -0.348679 12 H 0.154520 13 C -0.124854 14 H 0.053949 15 H 0.060422 16 C -0.124884 17 H 0.053955 18 H 0.060418 19 C 1.135760 20 C 1.135828 21 O -0.805048 22 O -0.710213 23 O -0.710232 Sum of APT charges= 0.00033 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064166 2 H 0.000000 3 C -0.064190 4 H 0.000000 5 C 0.246064 6 H 0.000000 7 C 0.245985 8 H 0.000000 9 C -0.194301 10 H 0.000000 11 C -0.194159 12 H 0.000000 13 C -0.010484 14 H 0.000000 15 H 0.000000 16 C -0.010511 17 H 0.000000 18 H 0.000000 19 C 1.135760 20 C 1.135828 21 O -0.805048 22 O -0.710213 23 O -0.710232 Sum of APT charges= 0.00033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038417216 0.014357296 0.004449078 2 1 0.001100780 0.000772756 -0.002299414 3 6 0.038443111 -0.014394657 0.004485691 4 1 0.001108308 -0.000777223 -0.002299158 5 6 -0.024478971 -0.000786928 -0.009192216 6 1 0.011932838 0.008795230 -0.007660723 7 6 -0.024441548 0.000815576 -0.009199611 8 1 0.011944614 -0.008784078 -0.007658614 9 6 -0.211556328 0.071380744 -0.125938845 10 1 -0.007475655 -0.007201588 0.018581465 11 6 -0.211391629 -0.071420028 -0.125804722 12 1 -0.007476196 0.007211601 0.018576652 13 6 0.017907564 -0.003849489 -0.023595069 14 1 0.000274548 -0.000001545 0.000448775 15 1 -0.000802017 0.001564175 -0.002017828 16 6 0.017875987 0.003842556 -0.023629678 17 1 0.000278192 -0.000001441 0.000444613 18 1 -0.000804200 -0.001562226 -0.002013180 19 6 0.141193967 0.061745834 0.067651623 20 6 0.141255333 -0.061728991 0.067695245 21 8 0.048892435 0.000041796 0.092484935 22 8 0.008897074 0.026505161 0.033234224 23 8 0.008904576 -0.026524529 0.033256755 ------------------------------------------------------------------- Cartesian Forces: Max 0.211556328 RMS 0.055268395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.226363274 RMS 0.033079611 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02038 -0.00302 0.00245 0.00683 0.00762 Eigenvalues --- 0.01275 0.01308 0.01687 0.01995 0.02264 Eigenvalues --- 0.02616 0.02712 0.02719 0.03309 0.03601 Eigenvalues --- 0.03828 0.04042 0.04597 0.04662 0.05108 Eigenvalues --- 0.06705 0.06826 0.07433 0.07978 0.08193 Eigenvalues --- 0.08254 0.08386 0.09052 0.09622 0.10206 Eigenvalues --- 0.10440 0.13238 0.13526 0.14670 0.17084 Eigenvalues --- 0.17430 0.18778 0.21228 0.24239 0.26006 Eigenvalues --- 0.28507 0.28583 0.29659 0.31497 0.31890 Eigenvalues --- 0.32195 0.32329 0.33484 0.34049 0.35676 Eigenvalues --- 0.36461 0.36649 0.37376 0.38588 0.40554 Eigenvalues --- 0.45786 0.45991 0.55019 0.74923 0.76781 Eigenvalues --- 0.96105 1.24653 1.276171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00252 0.02617 -0.05553 0.00252 -0.05556 R6 R7 R8 R9 R10 1 -0.01636 0.41540 0.35220 -0.01623 0.00253 R11 R12 R13 R14 R15 1 0.24078 -0.01637 0.41539 0.35216 -0.01622 R16 R17 R18 R19 R20 1 0.00265 0.24082 -0.02472 -0.08085 -0.00936 R21 R22 R23 R24 R25 1 -0.02472 -0.00935 0.00176 0.00149 0.00099 R26 R27 R28 R29 R30 1 -0.01677 0.00176 0.00150 -0.01667 0.00766 R31 R32 R33 A1 A2 1 0.00289 0.00766 0.00290 -0.01483 0.00943 A3 A4 A5 A6 A7 1 0.00591 -0.01483 0.00591 0.00943 0.04306 A8 A9 A10 A11 A12 1 0.03905 0.03024 0.04305 0.03904 0.03025 A13 A14 A15 A16 A17 1 0.04640 0.07952 0.01522 0.04643 0.01522 A18 A19 A20 A21 A22 1 0.07950 0.00380 -0.00617 0.00392 -0.00164 A23 A24 A25 A26 A27 1 -0.00362 0.00355 0.00392 0.00380 -0.00619 A28 A29 A30 A31 A32 1 -0.00362 0.00355 -0.00163 -0.00750 0.00681 A33 A34 A35 A36 A37 1 0.01030 -0.00750 0.00681 0.01031 -0.01726 D1 D2 D3 D4 D5 1 0.00000 -0.04527 0.04526 -0.00001 -0.01319 D6 D7 D8 D9 D10 1 0.07941 -0.05507 0.03753 0.05509 -0.03753 D11 D12 D13 D14 D15 1 0.01320 -0.07942 0.03586 0.03541 0.03876 D16 D17 D18 D19 D20 1 -0.06271 -0.06316 -0.05981 -0.03539 -0.03874 D21 D22 D23 D24 D25 1 -0.03583 0.06315 0.05980 0.06271 -0.00011 D26 D27 D28 D29 D30 1 -0.17731 0.17722 0.00002 0.18728 0.16544 D31 D32 D33 D34 D35 1 -0.00407 -0.02592 0.00404 0.02589 -0.18719 D36 D37 D38 D39 D40 1 -0.16534 -0.00002 0.00493 0.00287 -0.00497 D41 D42 D43 D44 D45 1 -0.00002 -0.00208 -0.00291 0.00205 -0.00001 D46 D47 D48 D49 1 0.00099 -0.01658 -0.00099 0.01658 RFO step: Lambda0=3.066690601D-02 Lambda=-1.47339349D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02777210 RMS(Int)= 0.00067663 Iteration 2 RMS(Cart)= 0.00065786 RMS(Int)= 0.00029948 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00029948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06571 0.00049 0.00000 0.00188 0.00188 2.06758 R2 2.53994 0.01934 0.00000 0.01530 0.01522 2.55516 R3 2.84280 -0.03121 0.00000 -0.03940 -0.03944 2.80336 R4 2.06571 0.00048 0.00000 0.00188 0.00188 2.06759 R5 2.84297 -0.03128 0.00000 -0.03946 -0.03950 2.80347 R6 2.11300 0.00187 0.00000 -0.00471 -0.00480 2.10820 R7 4.03820 -0.04453 0.00000 0.08896 0.08960 4.12780 R8 5.23115 -0.01193 0.00000 0.06448 0.06398 5.29513 R9 2.90099 -0.01922 0.00000 -0.01817 -0.01821 2.88278 R10 4.80675 0.01076 0.00000 0.01110 0.01079 4.81754 R11 5.01419 -0.01730 0.00000 0.05294 0.05309 5.06729 R12 2.11299 0.00190 0.00000 -0.00471 -0.00480 2.10819 R13 4.03805 -0.04453 0.00000 0.08896 0.08960 4.12765 R14 5.23092 -0.01193 0.00000 0.06448 0.06398 5.29491 R15 2.90090 -0.01920 0.00000 -0.01814 -0.01819 2.88270 R16 4.80701 0.01077 0.00000 0.01114 0.01083 4.81784 R17 5.01417 -0.01733 0.00000 0.05293 0.05308 5.06725 R18 2.11837 -0.00611 0.00000 -0.00704 -0.00670 2.11167 R19 2.91018 -0.02609 0.00000 -0.05284 -0.05256 2.85762 R20 2.48094 0.22636 0.00000 0.06074 0.06092 2.54186 R21 2.11834 -0.00611 0.00000 -0.00703 -0.00669 2.11165 R22 2.48107 0.22626 0.00000 0.06072 0.06090 2.54197 R23 2.11777 0.00039 0.00000 0.00065 0.00065 2.11842 R24 2.11495 0.00010 0.00000 0.00167 0.00167 2.11662 R25 2.88254 0.00691 0.00000 0.00154 0.00140 2.88394 R26 4.84930 -0.00022 0.00000 -0.01149 -0.01149 4.83781 R27 2.11775 0.00039 0.00000 0.00066 0.00066 2.11841 R28 2.11494 0.00011 0.00000 0.00168 0.00168 2.11662 R29 4.84846 -0.00023 0.00000 -0.01145 -0.01145 4.83701 R30 2.64277 0.04725 0.00000 0.01104 0.01099 2.65376 R31 2.30519 0.03390 0.00000 0.00312 0.00312 2.30832 R32 2.64272 0.04729 0.00000 0.01105 0.01100 2.65372 R33 2.30519 0.03392 0.00000 0.00313 0.00313 2.30832 A1 2.20094 -0.00291 0.00000 -0.01051 -0.01041 2.19053 A2 2.08851 -0.00397 0.00000 0.00232 0.00243 2.09094 A3 1.99366 0.00681 0.00000 0.00832 0.00806 2.00172 A4 2.20088 -0.00291 0.00000 -0.01051 -0.01041 2.19047 A5 1.99372 0.00681 0.00000 0.00832 0.00806 2.00178 A6 2.08851 -0.00398 0.00000 0.00232 0.00242 2.09093 A7 1.96601 0.00315 0.00000 0.02008 0.01932 1.98533 A8 1.87580 0.00922 0.00000 0.02768 0.02701 1.90281 A9 1.93534 0.00513 0.00000 0.01462 0.01380 1.94914 A10 1.96594 0.00317 0.00000 0.02009 0.01933 1.98527 A11 1.87577 0.00921 0.00000 0.02767 0.02700 1.90276 A12 1.93536 0.00513 0.00000 0.01462 0.01380 1.94916 A13 1.94228 0.01338 0.00000 0.02950 0.02889 1.97117 A14 2.21845 -0.00280 0.00000 0.00522 0.00440 2.22286 A15 1.85900 -0.01053 0.00000 0.00350 0.00334 1.86234 A16 1.94218 0.01334 0.00000 0.02950 0.02889 1.97107 A17 1.85877 -0.01045 0.00000 0.00354 0.00338 1.86215 A18 2.21846 -0.00281 0.00000 0.00521 0.00439 2.22285 A19 1.90796 -0.00135 0.00000 0.00427 0.00433 1.91230 A20 1.90342 -0.00406 0.00000 -0.00720 -0.00710 1.89632 A21 1.92105 0.00647 0.00000 0.00679 0.00648 1.92752 A22 1.87800 0.00095 0.00000 -0.00130 -0.00133 1.87667 A23 1.92706 0.00478 0.00000 0.00123 0.00128 1.92834 A24 1.92566 -0.00702 0.00000 -0.00403 -0.00394 1.92172 A25 1.92106 0.00647 0.00000 0.00679 0.00648 1.92754 A26 1.90803 -0.00135 0.00000 0.00427 0.00433 1.91236 A27 1.90333 -0.00407 0.00000 -0.00721 -0.00710 1.89623 A28 1.92707 0.00477 0.00000 0.00122 0.00127 1.92834 A29 1.92568 -0.00701 0.00000 -0.00403 -0.00394 1.92174 A30 1.87798 0.00095 0.00000 -0.00129 -0.00132 1.87666 A31 1.83665 0.02650 0.00000 0.01210 0.01183 1.84848 A32 2.30369 0.01894 0.00000 0.01481 0.01436 2.31806 A33 2.01924 -0.02490 0.00000 -0.00266 -0.00326 2.01597 A34 1.83651 0.02652 0.00000 0.01212 0.01186 1.84837 A35 2.30363 0.01896 0.00000 0.01483 0.01438 2.31801 A36 2.01926 -0.02491 0.00000 -0.00267 -0.00327 2.01599 A37 1.91351 -0.01621 0.00000 -0.01289 -0.01272 1.90079 D1 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D2 -3.12834 0.00666 0.00000 -0.01162 -0.01161 -3.13995 D3 3.12835 -0.00666 0.00000 0.01162 0.01161 3.13996 D4 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D5 -0.01251 -0.00153 0.00000 -0.00526 -0.00550 -0.01801 D6 2.12433 0.01333 0.00000 0.04515 0.04540 2.16973 D7 3.14133 0.00466 0.00000 -0.01594 -0.01627 3.12506 D8 -1.00501 0.01952 0.00000 0.03447 0.03462 -0.97039 D9 -3.14152 -0.00465 0.00000 0.01597 0.01630 -3.12522 D10 1.00478 -0.01951 0.00000 -0.03445 -0.03461 0.97017 D11 0.01246 0.00154 0.00000 0.00527 0.00551 0.01797 D12 -2.12443 -0.01332 0.00000 -0.04515 -0.04540 -2.16982 D13 -0.96035 0.01872 0.00000 0.03310 0.03328 -0.92706 D14 -3.07986 0.00956 0.00000 0.02454 0.02471 -3.05514 D15 1.15444 0.01152 0.00000 0.02779 0.02793 1.18237 D16 -3.11610 0.00543 0.00000 -0.01950 -0.01964 -3.13574 D17 1.04757 -0.00373 0.00000 -0.02807 -0.02821 1.01936 D18 -1.00132 -0.00177 0.00000 -0.02481 -0.02500 -1.02632 D19 3.08018 -0.00958 0.00000 -0.02454 -0.02472 3.05546 D20 -1.15408 -0.01153 0.00000 -0.02780 -0.02794 -1.18201 D21 0.96073 -0.01874 0.00000 -0.03311 -0.03329 0.92744 D22 -1.04734 0.00372 0.00000 0.02806 0.02820 -1.01914 D23 1.00158 0.00177 0.00000 0.02480 0.02499 1.02657 D24 3.11639 -0.00544 0.00000 0.01949 0.01963 3.13602 D25 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 D26 -2.48262 0.00158 0.00000 -0.04034 -0.04056 -2.52318 D27 2.48296 -0.00161 0.00000 0.04028 0.04050 2.52346 D28 0.00033 -0.00003 0.00000 -0.00002 -0.00002 0.00031 D29 2.07599 0.02012 0.00000 0.07880 0.07875 2.15474 D30 -0.50984 -0.01467 0.00000 0.03002 0.02969 -0.48015 D31 -0.26884 0.01476 0.00000 0.01779 0.01809 -0.25074 D32 -2.85466 -0.02003 0.00000 -0.03098 -0.03096 -2.88562 D33 0.26834 -0.01473 0.00000 -0.01776 -0.01807 0.25027 D34 2.85453 0.02004 0.00000 0.03099 0.03097 2.88549 D35 -2.07602 -0.02014 0.00000 -0.07878 -0.07873 -2.15475 D36 0.51017 0.01463 0.00000 -0.03003 -0.02970 0.48047 D37 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D38 2.10793 0.00562 0.00000 0.01053 0.01051 2.11844 D39 -2.10154 0.00538 0.00000 0.00716 0.00720 -2.09434 D40 -2.10819 -0.00562 0.00000 -0.01055 -0.01053 -2.11873 D41 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D42 2.07363 -0.00023 0.00000 -0.00337 -0.00332 2.07031 D43 2.10127 -0.00539 0.00000 -0.00718 -0.00722 2.09405 D44 -2.07381 0.00023 0.00000 0.00335 0.00331 -2.07050 D45 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D46 -0.45728 0.03049 0.00000 0.03680 0.03664 -0.42063 D47 3.13424 -0.01060 0.00000 -0.00820 -0.00809 3.12615 D48 0.45747 -0.03050 0.00000 -0.03681 -0.03665 0.42081 D49 -3.13437 0.01061 0.00000 0.00822 0.00811 -3.12626 Item Value Threshold Converged? Maximum Force 0.226363 0.000450 NO RMS Force 0.033080 0.000300 NO Maximum Displacement 0.088007 0.001800 NO RMS Displacement 0.027834 0.001200 NO Predicted change in Energy=-3.246553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317047 0.675916 -0.660956 2 1 0 -3.097635 1.311318 -1.089956 3 6 0 -2.316853 -0.676217 -0.661053 4 1 0 -3.097320 -1.311733 -1.090111 5 6 0 -1.136660 -1.295865 -0.009859 6 1 0 -1.144445 -2.411198 -0.033412 7 6 0 -1.136998 1.295701 -0.009763 8 1 0 -1.145016 2.411032 -0.033301 9 6 0 0.603158 -0.756037 -1.215242 10 1 0 0.552531 -1.191547 -2.243084 11 6 0 0.602785 0.756149 -1.215181 12 1 0 0.551971 1.191615 -2.243020 13 6 0 -1.018292 0.762972 1.414717 14 1 0 -0.079612 1.155506 1.885340 15 1 0 -1.882598 1.147787 2.014254 16 6 0 -1.017934 -0.763143 1.414663 17 1 0 -0.079031 -1.155270 1.885163 18 1 0 -1.881993 -1.148423 2.014253 19 6 0 1.400518 1.142700 -0.203429 20 6 0 1.400688 -1.142501 -0.203378 21 8 0 2.124493 0.000151 0.174088 22 8 0 1.916692 2.211570 0.084956 23 8 0 1.917057 -2.211296 0.084939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094118 0.000000 3 C 1.352133 2.178044 0.000000 4 H 2.178014 2.623050 1.094120 0.000000 5 C 2.388548 3.436486 1.483534 2.238612 0.000000 6 H 3.361411 4.334555 2.186008 2.477733 1.115609 7 C 1.483477 2.238562 2.388452 3.436383 2.591566 8 H 2.185918 2.477622 3.361307 4.334434 3.706981 9 C 3.299290 4.240934 2.973207 3.744061 2.184338 10 H 3.771607 4.573592 3.316889 3.829517 2.802061 11 C 2.973049 3.743929 3.298942 4.240584 2.947751 12 H 3.316645 3.829296 3.771150 4.573103 3.745135 13 C 2.450053 3.301172 2.840131 3.860171 2.506439 14 H 3.423411 4.240887 3.852866 4.903788 3.273889 15 H 2.751029 3.337541 3.266931 4.142688 3.259584 16 C 2.840207 3.860266 2.450171 3.301316 1.525500 17 H 3.852879 4.903811 3.423529 4.241085 2.174730 18 H 3.267144 4.142973 2.751244 3.337779 2.162011 19 C 3.774586 4.587781 4.163739 5.200095 3.524392 20 C 4.163841 5.200208 3.774520 4.587702 2.549334 21 O 4.569599 5.530604 4.569518 5.530513 3.514059 22 O 4.564992 5.228225 5.178682 6.239772 4.651241 23 O 5.178801 6.239897 4.564971 5.228186 3.189386 6 7 8 9 10 6 H 0.000000 7 C 3.706982 0.000000 8 H 4.822230 1.115608 0.000000 9 C 2.681492 2.948042 3.805709 0.000000 10 H 3.041370 3.745482 4.554491 1.117448 0.000000 11 C 3.805454 2.184261 2.681471 1.512186 2.202869 12 H 4.554169 2.801943 3.041316 2.202792 2.383162 13 C 3.491182 1.525462 2.197479 3.442844 4.434765 14 H 4.187703 2.174657 2.528362 3.705912 4.790840 15 H 4.171832 2.162046 2.516406 4.498130 5.433900 16 C 2.197501 2.506392 3.491151 3.089400 4.003624 17 H 2.528515 3.273728 4.187522 3.199575 4.176435 18 H 2.516249 3.259663 4.171970 4.093847 4.904456 19 C 4.374464 2.549490 2.849096 2.294505 3.213719 20 C 2.848891 3.524510 4.374601 1.345095 2.209565 21 O 4.067385 3.514196 4.067560 2.194657 3.119925 22 O 5.545679 3.189483 3.070476 3.496080 4.343030 23 O 3.070303 4.651370 5.545826 2.352569 2.884703 11 12 13 14 15 11 C 0.000000 12 H 1.117437 0.000000 13 C 3.089385 4.003561 0.000000 14 H 3.199747 4.176548 1.121022 0.000000 15 H 4.093869 4.904430 1.120068 1.807606 0.000000 16 C 3.442536 4.434447 1.526115 2.187052 2.181468 17 H 3.705473 4.790399 2.187050 2.310776 2.928069 18 H 4.497862 5.433630 2.181480 2.928017 2.296210 19 C 1.345155 2.209605 2.934830 2.560059 3.961943 20 C 2.294617 3.213807 3.478581 3.440184 4.576383 21 O 2.194811 3.120067 3.463835 3.020150 4.556321 22 O 2.352648 2.884829 3.532822 2.888232 4.391860 23 O 3.496191 4.343115 4.385299 4.308536 5.426147 16 17 18 19 20 16 C 0.000000 17 H 1.121015 0.000000 18 H 1.120066 1.807590 0.000000 19 C 3.478414 3.439760 4.576269 0.000000 20 C 2.934571 2.559636 3.961555 2.285202 0.000000 21 O 3.463595 3.019652 4.556025 1.404307 1.404290 22 O 4.385096 4.308047 5.426025 1.221509 3.405758 23 O 3.532631 2.887968 4.391438 3.405768 1.221509 21 22 23 21 O 0.000000 22 O 2.222948 0.000000 23 O 2.222943 4.422865 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 -2.354309 0.675891 -0.736401 2 1 0 -3.112019 1.311285 -1.204637 3 6 0 -2.354105 -0.676242 -0.736472 4 1 0 -3.111685 -1.311766 -1.204746 5 6 0 -1.208635 -1.295876 -0.025963 6 1 0 -1.215204 -2.411210 -0.049869 7 6 0 -1.208988 1.295690 -0.025913 8 1 0 -1.215802 2.411020 -0.049842 9 6 0 0.590358 -0.756053 -1.141106 10 1 0 0.592188 -1.191575 -2.170188 11 6 0 0.589976 0.756133 -1.141081 12 1 0 0.591616 1.191587 -2.170179 13 6 0 -1.163041 0.762977 1.402771 14 1 0 -0.249571 1.155521 1.920623 15 1 0 -2.056785 1.147794 1.957471 16 6 0 -1.162675 -0.763138 1.402752 17 1 0 -0.248972 -1.155256 1.920502 18 1 0 -2.056170 -1.148416 1.957527 19 6 0 1.335100 1.142699 -0.089987 20 6 0 1.335278 -1.142502 -0.089902 21 8 0 2.038897 0.000158 0.323953 22 8 0 1.835899 2.211575 0.224320 23 8 0 1.836285 -2.211291 0.224372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247040 0.8718867 0.6763182 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.9844304486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 16.056688 Diff= 0.117D+02 RMSDP= 0.188D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 2.932906 Diff=-0.131D+02 RMSDP= 0.529D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= 2.020812 Diff=-0.912D+00 RMSDP= 0.257D-02. It= 4 PL= 0.408D-02 DiagD=F ESCF= 1.870965 Diff=-0.150D+00 RMSDP= 0.423D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= 1.911841 Diff= 0.409D-01 RMSDP= 0.234D-03. It= 6 PL= 0.891D-03 DiagD=F ESCF= 1.910814 Diff=-0.103D-02 RMSDP= 0.302D-03. It= 7 PL= 0.215D-03 DiagD=F ESCF= 1.909722 Diff=-0.109D-02 RMSDP= 0.539D-04. It= 8 PL= 0.969D-04 DiagD=F ESCF= 1.910158 Diff= 0.436D-03 RMSDP= 0.384D-04. 3-point extrapolation. It= 9 PL= 0.724D-04 DiagD=F ESCF= 1.910135 Diff=-0.229D-04 RMSDP= 0.717D-04. It= 10 PL= 0.252D-03 DiagD=F ESCF= 1.910112 Diff=-0.228D-04 RMSDP= 0.518D-04. It= 11 PL= 0.915D-04 DiagD=F ESCF= 1.910152 Diff= 0.402D-04 RMSDP= 0.360D-04. It= 12 PL= 0.603D-04 DiagD=F ESCF= 1.910132 Diff=-0.201D-04 RMSDP= 0.793D-04. It= 13 PL= 0.937D-05 DiagD=F ESCF= 1.910074 Diff=-0.582D-04 RMSDP= 0.244D-05. It= 14 PL= 0.531D-05 DiagD=F ESCF= 1.910112 Diff= 0.382D-04 RMSDP= 0.196D-05. It= 15 PL= 0.364D-05 DiagD=F ESCF= 1.910112 Diff=-0.588D-07 RMSDP= 0.369D-05. It= 16 PL= 0.106D-05 DiagD=F ESCF= 1.910112 Diff=-0.132D-06 RMSDP= 0.317D-06. It= 17 PL= 0.817D-06 DiagD=F ESCF= 1.910112 Diff= 0.745D-07 RMSDP= 0.234D-06. It= 18 PL= 0.574D-06 DiagD=F ESCF= 1.910112 Diff=-0.829D-09 RMSDP= 0.565D-06. It= 19 PL= 0.493D-07 DiagD=F ESCF= 1.910112 Diff=-0.285D-08 RMSDP= 0.126D-07. Energy= 0.070196705139 NIter= 20. Dipole moment= -2.519733 -0.000211 -0.727060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031907768 0.011273159 0.004470199 2 1 0.001272546 0.000257547 -0.003213673 3 6 0.031923683 -0.011301932 0.004501633 4 1 0.001278221 -0.000261093 -0.003213555 5 6 -0.024488017 -0.002952022 -0.009795014 6 1 0.011455542 0.007573687 -0.007044586 7 6 -0.024461718 0.002975851 -0.009800872 8 1 0.011464689 -0.007566331 -0.007042395 9 6 -0.160444723 0.057582295 -0.090258791 10 1 -0.007045756 -0.006970733 0.018402498 11 6 -0.160311369 -0.057609133 -0.090167009 12 1 -0.007046930 0.006979181 0.018398450 13 6 0.017489833 -0.004777628 -0.020132106 14 1 0.000416710 -0.000183857 0.000394901 15 1 -0.000685260 0.001545841 -0.001516137 16 6 0.017460772 0.004771678 -0.020159538 17 1 0.000419425 0.000180809 0.000391435 18 1 -0.000686415 -0.001543441 -0.001511321 19 6 0.113704723 0.047592860 0.043384650 20 6 0.113760935 -0.047579751 0.043405251 21 8 0.027194767 0.000028337 0.076533751 22 8 0.002708979 0.018517642 0.026977089 23 8 0.002711594 -0.018532966 0.026995138 ------------------------------------------------------------------- Cartesian Forces: Max 0.160444723 RMS 0.042369462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167393652 RMS 0.024867087 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02088 -0.00302 0.00245 0.00686 0.00762 Eigenvalues --- 0.01275 0.01322 0.01686 0.01995 0.02257 Eigenvalues --- 0.02615 0.02712 0.02720 0.03287 0.03600 Eigenvalues --- 0.03827 0.04043 0.04595 0.04661 0.05111 Eigenvalues --- 0.06703 0.06853 0.07428 0.07977 0.08180 Eigenvalues --- 0.08245 0.08378 0.09041 0.09617 0.10204 Eigenvalues --- 0.10439 0.13213 0.13520 0.14653 0.17082 Eigenvalues --- 0.17427 0.18757 0.21201 0.24235 0.25972 Eigenvalues --- 0.28501 0.28573 0.29641 0.31488 0.31888 Eigenvalues --- 0.32195 0.32329 0.33478 0.34040 0.35678 Eigenvalues --- 0.36461 0.36649 0.37373 0.38585 0.40550 Eigenvalues --- 0.45776 0.45982 0.54943 0.74909 0.76754 Eigenvalues --- 0.95049 1.24652 1.273521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00232 0.03177 -0.05990 0.00232 -0.05991 R6 R7 R8 R9 R10 1 -0.01702 0.41833 0.34916 -0.01496 0.00639 R11 R12 R13 R14 R15 1 0.24167 -0.01703 0.41834 0.34914 -0.01496 R16 R17 R18 R19 R20 1 0.00650 0.24172 -0.02520 -0.08322 0.00029 R21 R22 R23 R24 R25 1 -0.02520 0.00028 0.00171 0.00118 0.00104 R26 R27 R28 R29 R30 1 -0.00774 0.00171 0.00118 -0.00767 0.00763 R31 R32 R33 A1 A2 1 0.00254 0.00763 0.00254 -0.01593 0.01077 A3 A4 A5 A6 A7 1 0.00522 -0.01593 0.00522 0.01078 0.03941 A8 A9 A10 A11 A12 1 0.04120 0.02852 0.03940 0.04120 0.02853 A13 A14 A15 A16 A17 1 0.04092 0.07463 0.01414 0.04095 0.01414 A18 A19 A20 A21 A22 1 0.07463 0.00269 -0.00586 0.00328 -0.00083 A23 A24 A25 A26 A27 1 -0.00332 0.00388 0.00328 0.00270 -0.00587 A28 A29 A30 A31 A32 1 -0.00332 0.00388 -0.00082 -0.00853 0.00714 A33 A34 A35 A36 A37 1 0.00983 -0.00853 0.00714 0.00983 -0.01726 D1 D2 D3 D4 D5 1 0.00000 -0.04744 0.04743 -0.00001 -0.01349 D6 D7 D8 D9 D10 1 0.08532 -0.05796 0.04085 0.05797 -0.04085 D11 D12 D13 D14 D15 1 0.01349 -0.08532 0.03888 0.03911 0.04195 D16 D17 D18 D19 D20 1 -0.06379 -0.06356 -0.06071 -0.03909 -0.04194 D21 D22 D23 D24 D25 1 -0.03886 0.06356 0.06072 0.06380 -0.00008 D26 D27 D28 D29 D30 1 -0.17787 0.17781 0.00002 0.18174 0.16037 D31 D32 D33 D34 D35 1 -0.00898 -0.03036 0.00896 0.03033 -0.18167 D36 D37 D38 D39 D40 1 -0.16030 -0.00002 0.00335 0.00270 -0.00338 D41 D42 D43 D44 D45 1 -0.00001 -0.00066 -0.00272 0.00065 0.00000 D46 D47 D48 D49 1 -0.00838 -0.02574 0.00839 0.02574 RFO step: Lambda0=2.123205441D-02 Lambda=-1.04655815D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02828810 RMS(Int)= 0.00072561 Iteration 2 RMS(Cart)= 0.00072478 RMS(Int)= 0.00032504 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00032504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 0.00050 0.00000 0.00201 0.00201 2.06960 R2 2.55516 0.01570 0.00000 0.01682 0.01676 2.57193 R3 2.80336 -0.02520 0.00000 -0.04052 -0.04054 2.76282 R4 2.06759 0.00050 0.00000 0.00201 0.00201 2.06960 R5 2.80347 -0.02525 0.00000 -0.04057 -0.04059 2.76288 R6 2.10820 0.00113 0.00000 -0.00493 -0.00500 2.10319 R7 4.12780 -0.03396 0.00000 0.08555 0.08605 4.21385 R8 5.29513 -0.01469 0.00000 0.04915 0.04875 5.34388 R9 2.88278 -0.01490 0.00000 -0.01700 -0.01704 2.86573 R10 4.81754 0.00832 0.00000 0.01610 0.01586 4.83341 R11 5.06729 -0.01410 0.00000 0.04721 0.04734 5.11462 R12 2.10819 0.00115 0.00000 -0.00493 -0.00500 2.10319 R13 4.12765 -0.03396 0.00000 0.08556 0.08605 4.21371 R14 5.29491 -0.01469 0.00000 0.04915 0.04876 5.34366 R15 2.88270 -0.01488 0.00000 -0.01698 -0.01702 2.86568 R16 4.81784 0.00832 0.00000 0.01613 0.01590 4.83374 R17 5.06725 -0.01412 0.00000 0.04720 0.04732 5.11457 R18 2.11167 -0.00373 0.00000 -0.00719 -0.00693 2.10474 R19 2.85762 -0.02225 0.00000 -0.05430 -0.05407 2.80355 R20 2.54186 0.16739 0.00000 0.05231 0.05244 2.59430 R21 2.11165 -0.00373 0.00000 -0.00719 -0.00692 2.10473 R22 2.54197 0.16732 0.00000 0.05229 0.05242 2.59440 R23 2.11842 0.00031 0.00000 0.00065 0.00065 2.11907 R24 2.11662 0.00025 0.00000 0.00192 0.00192 2.11854 R25 2.88394 0.00498 0.00000 0.00073 0.00061 2.88455 R26 4.83781 -0.00098 0.00000 -0.01178 -0.01177 4.82604 R27 2.11841 0.00031 0.00000 0.00065 0.00065 2.11906 R28 2.11662 0.00025 0.00000 0.00192 0.00192 2.11854 R29 4.83701 -0.00098 0.00000 -0.01174 -0.01174 4.82527 R30 2.65376 0.03403 0.00000 0.00836 0.00831 2.66206 R31 2.30832 0.02372 0.00000 0.00163 0.00163 2.30995 R32 2.65372 0.03407 0.00000 0.00837 0.00832 2.66204 R33 2.30832 0.02373 0.00000 0.00164 0.00164 2.30995 A1 2.19053 -0.00264 0.00000 -0.01249 -0.01239 2.17814 A2 2.09094 -0.00254 0.00000 0.00380 0.00390 2.09484 A3 2.00172 0.00517 0.00000 0.00870 0.00841 2.01013 A4 2.19047 -0.00264 0.00000 -0.01248 -0.01238 2.17809 A5 2.00178 0.00517 0.00000 0.00870 0.00840 2.01018 A6 2.09093 -0.00254 0.00000 0.00380 0.00390 2.09483 A7 1.98533 0.00272 0.00000 0.02098 0.02006 2.00538 A8 1.90281 0.00873 0.00000 0.03010 0.02919 1.93199 A9 1.94914 0.00410 0.00000 0.01454 0.01353 1.96267 A10 1.98527 0.00273 0.00000 0.02100 0.02007 2.00534 A11 1.90276 0.00872 0.00000 0.03010 0.02918 1.93194 A12 1.94916 0.00410 0.00000 0.01454 0.01353 1.96269 A13 1.97117 0.01155 0.00000 0.03074 0.03023 2.00140 A14 2.22286 -0.00460 0.00000 -0.00050 -0.00130 2.22155 A15 1.86234 -0.00754 0.00000 0.00435 0.00421 1.86655 A16 1.97107 0.01152 0.00000 0.03075 0.03024 2.00132 A17 1.86215 -0.00747 0.00000 0.00438 0.00425 1.86640 A18 2.22285 -0.00461 0.00000 -0.00051 -0.00131 2.22154 A19 1.91230 -0.00048 0.00000 0.00498 0.00505 1.91735 A20 1.89632 -0.00342 0.00000 -0.00770 -0.00758 1.88874 A21 1.92752 0.00488 0.00000 0.00711 0.00676 1.93429 A22 1.87667 0.00052 0.00000 -0.00172 -0.00176 1.87491 A23 1.92834 0.00370 0.00000 0.00079 0.00086 1.92920 A24 1.92172 -0.00546 0.00000 -0.00382 -0.00374 1.91798 A25 1.92754 0.00489 0.00000 0.00711 0.00677 1.93431 A26 1.91236 -0.00047 0.00000 0.00497 0.00505 1.91740 A27 1.89623 -0.00342 0.00000 -0.00770 -0.00758 1.88865 A28 1.92834 0.00369 0.00000 0.00079 0.00085 1.92920 A29 1.92174 -0.00545 0.00000 -0.00382 -0.00374 1.91799 A30 1.87666 0.00052 0.00000 -0.00172 -0.00175 1.87490 A31 1.84848 0.01961 0.00000 0.01022 0.00987 1.85835 A32 2.31806 0.01454 0.00000 0.01356 0.01303 2.33109 A33 2.01597 -0.01888 0.00000 0.00012 -0.00054 2.01543 A34 1.84837 0.01962 0.00000 0.01024 0.00990 1.85827 A35 2.31801 0.01456 0.00000 0.01357 0.01304 2.33105 A36 2.01599 -0.01889 0.00000 0.00011 -0.00055 2.01544 A37 1.90079 -0.01167 0.00000 -0.01076 -0.01059 1.89020 D1 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D2 -3.13995 0.00474 0.00000 -0.01524 -0.01519 3.12805 D3 3.13996 -0.00473 0.00000 0.01524 0.01519 -3.12804 D4 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D5 -0.01801 -0.00151 0.00000 -0.00422 -0.00448 -0.02249 D6 2.16973 0.01272 0.00000 0.05394 0.05424 2.22397 D7 3.12506 0.00293 0.00000 -0.01849 -0.01886 3.10620 D8 -0.97039 0.01717 0.00000 0.03967 0.03986 -0.93053 D9 -3.12522 -0.00292 0.00000 0.01852 0.01888 -3.10634 D10 0.97017 -0.01716 0.00000 -0.03965 -0.03984 0.93033 D11 0.01797 0.00152 0.00000 0.00423 0.00449 0.02246 D12 -2.16982 -0.01272 0.00000 -0.05393 -0.05424 -2.22406 D13 -0.92706 0.01641 0.00000 0.03801 0.03823 -0.88883 D14 -3.05514 0.00892 0.00000 0.02911 0.02931 -3.02584 D15 1.18237 0.01052 0.00000 0.03279 0.03294 1.21530 D16 -3.13574 0.00337 0.00000 -0.02232 -0.02244 3.12500 D17 1.01936 -0.00412 0.00000 -0.03122 -0.03136 0.98800 D18 -1.02632 -0.00252 0.00000 -0.02754 -0.02773 -1.05404 D19 3.05546 -0.00894 0.00000 -0.02912 -0.02931 3.02615 D20 -1.18201 -0.01053 0.00000 -0.03280 -0.03295 -1.21496 D21 0.92744 -0.01643 0.00000 -0.03802 -0.03824 0.88920 D22 -1.01914 0.00412 0.00000 0.03121 0.03136 -0.98778 D23 1.02657 0.00252 0.00000 0.02753 0.02772 1.05429 D24 3.13602 -0.00338 0.00000 0.02231 0.02243 -3.12473 D25 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D26 -2.52318 0.00296 0.00000 -0.03848 -0.03887 -2.56205 D27 2.52346 -0.00298 0.00000 0.03842 0.03881 2.56227 D28 0.00031 -0.00003 0.00000 -0.00003 -0.00003 0.00028 D29 2.15474 0.01712 0.00000 0.08136 0.08125 2.23599 D30 -0.48015 -0.01345 0.00000 0.02564 0.02528 -0.45487 D31 -0.25074 0.01331 0.00000 0.02024 0.02055 -0.23019 D32 -2.88562 -0.01726 0.00000 -0.03549 -0.03543 -2.92105 D33 0.25027 -0.01329 0.00000 -0.02020 -0.02051 0.22976 D34 2.88549 0.01727 0.00000 0.03549 0.03544 2.92093 D35 -2.15475 -0.01713 0.00000 -0.08135 -0.08125 -2.23600 D36 0.48047 0.01342 0.00000 -0.02565 -0.02530 0.45517 D37 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D38 2.11844 0.00511 0.00000 0.01150 0.01149 2.12993 D39 -2.09434 0.00464 0.00000 0.00748 0.00753 -2.08682 D40 -2.11873 -0.00511 0.00000 -0.01152 -0.01151 -2.13023 D41 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D42 2.07031 -0.00047 0.00000 -0.00403 -0.00398 2.06633 D43 2.09405 -0.00464 0.00000 -0.00749 -0.00754 2.08652 D44 -2.07050 0.00047 0.00000 0.00401 0.00396 -2.06654 D45 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D46 -0.42063 0.02590 0.00000 0.03931 0.03919 -0.38144 D47 3.12615 -0.00738 0.00000 -0.00914 -0.00902 3.11713 D48 0.42081 -0.02591 0.00000 -0.03932 -0.03921 0.38160 D49 -3.12626 0.00739 0.00000 0.00915 0.00904 -3.11722 Item Value Threshold Converged? Maximum Force 0.167394 0.000450 NO RMS Force 0.024867 0.000300 NO Maximum Displacement 0.081585 0.001800 NO RMS Displacement 0.028269 0.001200 NO Predicted change in Energy=-2.433485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289546 0.680333 -0.662813 2 1 0 -3.056162 1.305256 -1.133129 3 6 0 -2.289345 -0.680672 -0.662886 4 1 0 -3.055831 -1.305728 -1.133242 5 6 0 -1.152197 -1.302478 0.013765 6 1 0 -1.138199 -2.414854 -0.019465 7 6 0 -1.152535 1.302312 0.013839 8 1 0 -1.138779 2.414692 -0.019389 9 6 0 0.593706 -0.741719 -1.254976 10 1 0 0.520340 -1.206597 -2.264440 11 6 0 0.593377 0.741855 -1.254892 12 1 0 0.519859 1.206721 -2.264341 13 6 0 -1.007673 0.763143 1.423783 14 1 0 -0.065393 1.156699 1.887120 15 1 0 -1.866848 1.144369 2.034779 16 6 0 -1.007316 -0.763294 1.423732 17 1 0 -0.064806 -1.156437 1.886939 18 1 0 -1.866240 -1.144981 2.034791 19 6 0 1.390407 1.141923 -0.211085 20 6 0 1.390554 -1.141733 -0.211079 21 8 0 2.099700 0.000134 0.210419 22 8 0 1.880530 2.214221 0.111641 23 8 0 1.880858 -2.213977 0.111561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095183 0.000000 3 C 1.361004 2.180148 0.000000 4 H 2.180122 2.610983 1.095185 0.000000 5 C 2.383875 3.426474 1.462055 2.222489 0.000000 6 H 3.364473 4.331056 2.178650 2.479510 1.112961 7 C 1.462023 2.222463 2.383803 3.426398 2.604790 8 H 2.178591 2.479440 3.364397 4.330967 3.717342 9 C 3.268949 4.186465 2.943854 3.694867 2.229873 10 H 3.744486 4.514492 3.276569 3.752124 2.827860 11 C 2.943737 3.694778 3.268660 4.186181 2.972510 12 H 3.276390 3.751970 3.744133 4.514126 3.779103 13 C 2.450293 3.320842 2.842793 3.874733 2.505160 14 H 3.417007 4.253078 3.850250 4.912113 3.276912 15 H 2.769658 3.387623 3.284307 4.177680 3.253042 16 C 2.842858 3.874817 2.450388 3.320959 1.516481 17 H 3.850251 4.912123 3.417095 4.253236 2.170836 18 H 3.284513 4.177953 2.769849 3.387831 2.149234 19 C 3.736198 4.544097 4.131167 5.158526 3.534188 20 C 4.131238 5.158606 3.736089 4.543965 2.557729 21 O 4.526663 5.485561 4.526574 5.485453 3.508604 22 O 4.510225 5.171712 5.134993 6.189300 4.644802 23 O 5.135071 6.189379 4.510142 5.171590 3.168567 6 7 8 9 10 6 H 0.000000 7 C 3.717343 0.000000 8 H 4.829546 1.112961 0.000000 9 C 2.706541 2.972761 3.806720 0.000000 10 H 3.041472 3.779376 4.572381 1.113782 0.000000 11 C 3.806501 2.229798 2.706514 1.483574 2.195674 12 H 4.572136 2.827744 3.041395 2.195607 2.413318 13 C 3.492803 1.516453 2.197168 3.464791 4.451706 14 H 4.188314 2.170775 2.523782 3.729769 4.812869 15 H 4.173598 2.149277 2.522580 4.520414 5.450596 16 C 2.197180 2.505118 3.492775 3.120772 4.016574 17 H 2.523919 3.276752 4.188134 3.236860 4.192715 18 H 2.522418 3.253132 4.173742 4.127532 4.917616 19 C 4.368207 2.557902 2.837864 2.296203 3.238646 20 C 2.837631 3.534296 4.368345 1.372844 2.231092 21 O 4.045863 3.508751 4.046065 2.228396 3.174193 22 O 5.527952 3.168695 3.028793 3.501592 4.381538 23 O 3.028568 4.644923 5.528104 2.385734 2.917397 11 12 13 14 15 11 C 0.000000 12 H 1.113773 0.000000 13 C 3.120756 4.016512 0.000000 14 H 3.237023 4.192809 1.121365 0.000000 15 H 4.127549 4.917590 1.121085 1.807538 0.000000 16 C 3.464494 4.451416 1.526437 2.188224 2.179760 17 H 3.729319 4.812429 2.188219 2.313137 2.926247 18 H 4.520164 5.450367 2.179772 2.926190 2.289350 19 C 1.372896 2.231123 2.926953 2.553828 3.956466 20 C 2.296289 3.238709 3.471718 3.435843 4.569553 21 O 2.228518 3.174301 3.422017 2.972641 4.513432 22 O 2.385799 2.917494 3.488419 2.838538 4.345790 23 O 3.501677 4.381598 4.350722 4.278079 5.387259 16 17 18 19 20 16 C 0.000000 17 H 1.121360 0.000000 18 H 1.121084 1.807528 0.000000 19 C 3.471535 3.435376 4.569425 0.000000 20 C 2.926705 2.553423 3.956091 2.283656 0.000000 21 O 3.421768 2.972114 4.513126 1.408703 1.408691 22 O 4.350498 4.277540 5.387118 1.222373 3.406854 23 O 3.488240 2.838303 4.345378 3.406862 1.222375 21 22 23 21 O 0.000000 22 O 2.227099 0.000000 23 O 2.227096 4.428198 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 -2.321860 0.680317 -0.734283 2 1 0 -3.065067 1.305228 -1.240796 3 6 0 -2.321660 -0.680687 -0.734307 4 1 0 -3.064738 -1.305755 -1.240820 5 6 0 -1.218230 -1.302476 -0.003947 6 1 0 -1.202660 -2.414854 -0.036437 7 6 0 -1.218563 1.302313 -0.003964 8 1 0 -1.203229 2.414693 -0.036525 9 6 0 0.586442 -0.741757 -1.187621 10 1 0 0.561511 -1.206663 -2.199427 11 6 0 0.586114 0.741817 -1.187595 12 1 0 0.561033 1.206655 -2.199420 13 6 0 -1.141405 0.763185 1.411316 14 1 0 -0.222398 1.156753 1.919245 15 1 0 -2.028858 1.144429 1.980447 16 6 0 -1.141050 -0.763253 1.411326 17 1 0 -0.221810 -1.156384 1.919158 18 1 0 -2.028259 -1.144921 1.980553 19 6 0 1.332233 1.141914 -0.106821 20 6 0 1.332373 -1.141742 -0.106742 21 8 0 2.020518 0.000136 0.348207 22 8 0 1.806339 2.214220 0.238981 23 8 0 1.806656 -2.213978 0.239043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2108988 0.8808777 0.6852328 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 424.0289228082 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= 15.325435 Diff= 0.110D+02 RMSDP= 0.188D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 2.252975 Diff=-0.131D+02 RMSDP= 0.530D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= 1.343526 Diff=-0.909D+00 RMSDP= 0.263D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= 1.191074 Diff=-0.152D+00 RMSDP= 0.510D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= 1.231081 Diff= 0.400D-01 RMSDP= 0.321D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= 1.229347 Diff=-0.173D-02 RMSDP= 0.459D-03. It= 7 PL= 0.233D-03 DiagD=F ESCF= 1.226995 Diff=-0.235D-02 RMSDP= 0.105D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 1.227813 Diff= 0.819D-03 RMSDP= 0.794D-04. 3-point extrapolation. It= 9 PL= 0.130D-03 DiagD=F ESCF= 1.227718 Diff=-0.954D-04 RMSDP= 0.193D-03. It= 10 PL= 0.502D-03 DiagD=F ESCF= 1.227671 Diff=-0.474D-04 RMSDP= 0.940D-04. It= 11 PL= 0.146D-03 DiagD=F ESCF= 1.227763 Diff= 0.929D-04 RMSDP= 0.697D-04. It= 12 PL= 0.111D-03 DiagD=F ESCF= 1.227690 Diff=-0.735D-04 RMSDP= 0.218D-03. It= 13 PL= 0.294D-04 DiagD=F ESCF= 1.227284 Diff=-0.406D-03 RMSDP= 0.362D-05. It= 14 PL= 0.199D-04 DiagD=F ESCF= 1.227595 Diff= 0.311D-03 RMSDP= 0.200D-05. It= 15 PL= 0.128D-04 DiagD=F ESCF= 1.227595 Diff=-0.705D-07 RMSDP= 0.305D-05. It= 16 PL= 0.334D-05 DiagD=F ESCF= 1.227595 Diff=-0.108D-06 RMSDP= 0.403D-06. It= 17 PL= 0.211D-05 DiagD=F ESCF= 1.227595 Diff= 0.532D-07 RMSDP= 0.292D-06. It= 18 PL= 0.149D-05 DiagD=F ESCF= 1.227595 Diff=-0.147D-08 RMSDP= 0.590D-06. It= 19 PL= 0.126D-06 DiagD=F ESCF= 1.227595 Diff=-0.351D-08 RMSDP= 0.553D-07. Energy= 0.045114159698 NIter= 20. Dipole moment= -2.473152 -0.000176 -0.773524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026937347 0.011829302 0.005085078 2 1 0.001765651 -0.000195632 -0.004237736 3 6 0.026944185 -0.011849426 0.005109901 4 1 0.001769673 0.000193039 -0.004237654 5 6 -0.028077167 -0.005295068 -0.008017081 6 1 0.010936897 0.006287257 -0.006412911 7 6 -0.028061896 0.005312119 -0.008022296 8 1 0.010943475 -0.006282489 -0.006410732 9 6 -0.117953825 0.048228265 -0.065990776 10 1 -0.007039059 -0.006766719 0.017616555 11 6 -0.117845659 -0.048245056 -0.065930866 12 1 -0.007040741 0.006773165 0.017613547 13 6 0.017067621 -0.005508893 -0.016803489 14 1 0.000543127 -0.000293893 0.000281282 15 1 -0.000526928 0.001485471 -0.001087245 16 6 0.017041413 0.005504100 -0.016823875 17 1 0.000544890 0.000290969 0.000278607 18 1 -0.000527171 -0.001482807 -0.001082503 19 6 0.091174425 0.037147681 0.027547800 20 6 0.091226176 -0.037138638 0.027553816 21 8 0.012070334 0.000019040 0.061458540 22 8 -0.000946235 0.012523080 0.021248812 23 8 -0.000946534 -0.012534869 0.021263225 ------------------------------------------------------------------- Cartesian Forces: Max 0.117953825 RMS 0.032576610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122801685 RMS 0.018641985 Search for a saddle point. Step number 3 out of a maximum of 129 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 -0.00301 0.00245 0.00691 0.00762 Eigenvalues --- 0.01275 0.01348 0.01685 0.01993 0.02237 Eigenvalues --- 0.02612 0.02711 0.02719 0.03213 0.03596 Eigenvalues --- 0.03825 0.04043 0.04588 0.04658 0.05113 Eigenvalues --- 0.06696 0.06907 0.07412 0.07973 0.08127 Eigenvalues --- 0.08224 0.08349 0.08985 0.09595 0.10196 Eigenvalues --- 0.10435 0.13153 0.13500 0.14596 0.17077 Eigenvalues --- 0.17416 0.18689 0.21111 0.24221 0.25870 Eigenvalues --- 0.28484 0.28540 0.29552 0.31467 0.31880 Eigenvalues --- 0.32195 0.32326 0.33456 0.33998 0.35660 Eigenvalues --- 0.36460 0.36647 0.37362 0.38577 0.40531 Eigenvalues --- 0.45745 0.45924 0.54796 0.74738 0.76692 Eigenvalues --- 0.93495 1.24647 1.270391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00203 0.04838 -0.07610 0.00203 -0.07609 R6 R7 R8 R9 R10 1 -0.01832 0.41863 0.33177 -0.01295 0.02046 R11 R12 R13 R14 R15 1 0.23625 -0.01833 0.41866 0.33176 -0.01295 R16 R17 R18 R19 R20 1 0.02053 0.23631 -0.02868 -0.09468 0.01575 R21 R22 R23 R24 R25 1 -0.02869 0.01574 0.00159 0.00068 0.00169 R26 R27 R28 R29 R30 1 0.00452 0.00159 0.00068 0.00457 0.00774 R31 R32 R33 A1 A2 1 0.00146 0.00775 0.00146 -0.02044 0.01485 A3 A4 A5 A6 A7 1 0.00498 -0.02044 0.00498 0.01485 0.03687 A8 A9 A10 A11 A12 1 0.05074 0.02852 0.03687 0.05075 0.02853 A13 A14 A15 A16 A17 1 0.04032 0.06593 0.01400 0.04035 0.01400 A18 A19 A20 A21 A22 1 0.06595 0.00101 -0.00609 0.00300 0.00062 A23 A24 A25 A26 A27 1 -0.00282 0.00416 0.00300 0.00101 -0.00610 A28 A29 A30 A31 A32 1 -0.00282 0.00416 0.00063 -0.01009 0.00834 A33 A34 A35 A36 A37 1 0.01037 -0.01010 0.00835 0.01037 -0.01833 D1 D2 D3 D4 D5 1 0.00000 -0.05254 0.05252 -0.00001 -0.01458 D6 D7 D8 D9 D10 1 0.10236 -0.06469 0.05224 0.06470 -0.05224 D11 D12 D13 D14 D15 1 0.01458 -0.10236 0.04945 0.05032 0.05250 D16 D17 D18 D19 D20 1 -0.06851 -0.06764 -0.06546 -0.05030 -0.05249 D21 D22 D23 D24 D25 1 -0.04943 0.06766 0.06547 0.06853 -0.00004 D26 D27 D28 D29 D30 1 -0.17925 0.17921 0.00001 0.17862 0.15383 D31 D32 D33 D34 D35 1 -0.01553 -0.04032 0.01552 0.04031 -0.17858 D36 D37 D38 D39 D40 1 -0.15379 -0.00001 0.00138 0.00301 -0.00140 D41 D42 D43 D44 D45 1 -0.00001 0.00162 -0.00301 -0.00162 0.00000 D46 D47 D48 D49 1 -0.01981 -0.04004 0.01981 0.04005 RFO step: Lambda0=5.782962011D-03 Lambda=-7.90133922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.03258083 RMS(Int)= 0.00093121 Iteration 2 RMS(Cart)= 0.00096652 RMS(Int)= 0.00040833 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00040833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06960 0.00047 0.00000 0.00212 0.00212 2.07172 R2 2.57193 0.01538 0.00000 0.02317 0.02315 2.59508 R3 2.76282 -0.02112 0.00000 -0.04706 -0.04706 2.71576 R4 2.06960 0.00047 0.00000 0.00212 0.00212 2.07172 R5 2.76288 -0.02115 0.00000 -0.04710 -0.04710 2.71578 R6 2.10319 0.00046 0.00000 -0.00463 -0.00467 2.09852 R7 4.21385 -0.02442 0.00000 0.05213 0.05252 4.26637 R8 5.34388 -0.01471 0.00000 -0.00161 -0.00192 5.34196 R9 2.86573 -0.01088 0.00000 -0.01624 -0.01628 2.84945 R10 4.83341 0.00688 0.00000 0.02834 0.02816 4.86157 R11 5.11462 -0.01075 0.00000 0.02009 0.02017 5.13479 R12 2.10319 0.00047 0.00000 -0.00463 -0.00467 2.09852 R13 4.21371 -0.02442 0.00000 0.05214 0.05254 4.26624 R14 5.34366 -0.01471 0.00000 -0.00160 -0.00191 5.34175 R15 2.86568 -0.01087 0.00000 -0.01622 -0.01626 2.84942 R16 4.83374 0.00689 0.00000 0.02835 0.02817 4.86191 R17 5.11457 -0.01077 0.00000 0.02007 0.02015 5.13472 R18 2.10474 -0.00272 0.00000 -0.00785 -0.00765 2.09709 R19 2.80355 -0.01932 0.00000 -0.05919 -0.05905 2.74450 R20 2.59430 0.12280 0.00000 0.05551 0.05560 2.64990 R21 2.10473 -0.00271 0.00000 -0.00785 -0.00764 2.09708 R22 2.59440 0.12275 0.00000 0.05549 0.05558 2.64998 R23 2.11907 0.00028 0.00000 0.00060 0.00060 2.11967 R24 2.11854 0.00032 0.00000 0.00218 0.00218 2.12072 R25 2.88455 0.00383 0.00000 0.00016 0.00005 2.88460 R26 4.82604 -0.00138 0.00000 -0.01302 -0.01302 4.81301 R27 2.11906 0.00028 0.00000 0.00060 0.00060 2.11966 R28 2.11854 0.00032 0.00000 0.00218 0.00218 2.12073 R29 4.82527 -0.00139 0.00000 -0.01299 -0.01299 4.81228 R30 2.66206 0.02411 0.00000 0.00648 0.00646 2.66853 R31 2.30995 0.01622 0.00000 0.00010 0.00010 2.31006 R32 2.66204 0.02413 0.00000 0.00648 0.00647 2.66851 R33 2.30995 0.01623 0.00000 0.00011 0.00011 2.31006 A1 2.17814 -0.00233 0.00000 -0.01618 -0.01605 2.16210 A2 2.09484 -0.00134 0.00000 0.00609 0.00622 2.10106 A3 2.01013 0.00370 0.00000 0.00986 0.00943 2.01956 A4 2.17809 -0.00232 0.00000 -0.01617 -0.01604 2.16206 A5 2.01018 0.00370 0.00000 0.00985 0.00942 2.01961 A6 2.09483 -0.00134 0.00000 0.00609 0.00622 2.10105 A7 2.00538 0.00225 0.00000 0.02191 0.02067 2.02605 A8 1.93199 0.00834 0.00000 0.03566 0.03425 1.96624 A9 1.96267 0.00337 0.00000 0.01442 0.01307 1.97574 A10 2.00534 0.00226 0.00000 0.02192 0.02068 2.02602 A11 1.93194 0.00833 0.00000 0.03566 0.03424 1.96619 A12 1.96269 0.00337 0.00000 0.01442 0.01306 1.97575 A13 2.00140 0.01007 0.00000 0.03512 0.03494 2.03635 A14 2.22155 -0.00511 0.00000 -0.01429 -0.01490 2.20665 A15 1.86655 -0.00522 0.00000 0.00471 0.00462 1.87117 A16 2.00132 0.01005 0.00000 0.03513 0.03495 2.03627 A17 1.86640 -0.00517 0.00000 0.00475 0.00466 1.87106 A18 2.22154 -0.00512 0.00000 -0.01429 -0.01491 2.20663 A19 1.91735 0.00002 0.00000 0.00566 0.00577 1.92312 A20 1.88874 -0.00283 0.00000 -0.00863 -0.00846 1.88028 A21 1.93429 0.00370 0.00000 0.00818 0.00768 1.94197 A22 1.87491 0.00024 0.00000 -0.00220 -0.00225 1.87266 A23 1.92920 0.00279 0.00000 0.00076 0.00088 1.93008 A24 1.91798 -0.00417 0.00000 -0.00431 -0.00423 1.91375 A25 1.93431 0.00370 0.00000 0.00818 0.00768 1.94199 A26 1.91740 0.00002 0.00000 0.00565 0.00576 1.92316 A27 1.88865 -0.00283 0.00000 -0.00862 -0.00845 1.88020 A28 1.92920 0.00279 0.00000 0.00076 0.00088 1.93008 A29 1.91799 -0.00417 0.00000 -0.00432 -0.00423 1.91376 A30 1.87490 0.00024 0.00000 -0.00220 -0.00225 1.87266 A31 1.85835 0.01399 0.00000 0.01006 0.00944 1.86779 A32 2.33109 0.01080 0.00000 0.01313 0.01241 2.34350 A33 2.01543 -0.01388 0.00000 0.00229 0.00143 2.01686 A34 1.85827 0.01400 0.00000 0.01009 0.00947 1.86774 A35 2.33105 0.01082 0.00000 0.01314 0.01242 2.34347 A36 2.01544 -0.01389 0.00000 0.00228 0.00143 2.01687 A37 1.89020 -0.00810 0.00000 -0.00889 -0.00869 1.88151 D1 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D2 3.12805 0.00289 0.00000 -0.01963 -0.01951 3.10854 D3 -3.12804 -0.00288 0.00000 0.01963 0.01951 -3.10854 D4 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D5 -0.02249 -0.00148 0.00000 -0.00180 -0.00208 -0.02457 D6 2.22397 0.01263 0.00000 0.06911 0.06952 2.29349 D7 3.10620 0.00125 0.00000 -0.02060 -0.02103 3.08517 D8 -0.93053 0.01536 0.00000 0.05030 0.05057 -0.87996 D9 -3.10634 -0.00124 0.00000 0.02063 0.02106 -3.08528 D10 0.93033 -0.01535 0.00000 -0.05028 -0.05055 0.87978 D11 0.02246 0.00148 0.00000 0.00181 0.00209 0.02454 D12 -2.22406 -0.01263 0.00000 -0.06910 -0.06952 -2.29358 D13 -0.88883 0.01450 0.00000 0.04804 0.04835 -0.84049 D14 -3.02584 0.00849 0.00000 0.03777 0.03802 -2.98782 D15 1.21530 0.00982 0.00000 0.04221 0.04239 1.25769 D16 3.12500 0.00145 0.00000 -0.02465 -0.02474 3.10026 D17 0.98800 -0.00456 0.00000 -0.03493 -0.03507 0.95293 D18 -1.05404 -0.00324 0.00000 -0.03048 -0.03070 -1.08474 D19 3.02615 -0.00850 0.00000 -0.03778 -0.03803 2.98812 D20 -1.21496 -0.00983 0.00000 -0.04223 -0.04241 -1.25737 D21 0.88920 -0.01452 0.00000 -0.04806 -0.04837 0.84083 D22 -0.98778 0.00456 0.00000 0.03492 0.03507 -0.95271 D23 1.05429 0.00323 0.00000 0.03048 0.03069 1.08498 D24 -3.12473 -0.00146 0.00000 0.02464 0.02473 -3.10000 D25 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D26 -2.56205 0.00266 0.00000 -0.02651 -0.02708 -2.58912 D27 2.56227 -0.00268 0.00000 0.02646 0.02703 2.58930 D28 0.00028 -0.00002 0.00000 -0.00004 -0.00004 0.00024 D29 2.23599 0.01509 0.00000 0.08013 0.07991 2.31590 D30 -0.45487 -0.01119 0.00000 0.01041 0.00993 -0.44493 D31 -0.23019 0.01155 0.00000 0.02607 0.02645 -0.20374 D32 -2.92105 -0.01473 0.00000 -0.04365 -0.04352 -2.96458 D33 0.22976 -0.01153 0.00000 -0.02601 -0.02639 0.20336 D34 2.92093 0.01474 0.00000 0.04367 0.04354 2.96447 D35 -2.23600 -0.01510 0.00000 -0.08013 -0.07991 -2.31591 D36 0.45517 0.01117 0.00000 -0.01045 -0.00998 0.44520 D37 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D38 2.12993 0.00444 0.00000 0.01324 0.01324 2.14317 D39 -2.08682 0.00386 0.00000 0.00832 0.00840 -2.07842 D40 -2.13023 -0.00445 0.00000 -0.01325 -0.01325 -2.14349 D41 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D42 2.06633 -0.00059 0.00000 -0.00493 -0.00486 2.06147 D43 2.08652 -0.00386 0.00000 -0.00833 -0.00841 2.07811 D44 -2.06654 0.00058 0.00000 0.00491 0.00484 -2.06171 D45 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D46 -0.38144 0.02139 0.00000 0.04766 0.04759 -0.33385 D47 3.11713 -0.00517 0.00000 -0.01034 -0.01019 3.10694 D48 0.38160 -0.02140 0.00000 -0.04768 -0.04761 0.33399 D49 -3.11722 0.00518 0.00000 0.01035 0.01020 -3.10702 Item Value Threshold Converged? Maximum Force 0.122802 0.000450 NO RMS Force 0.018642 0.000300 NO Maximum Displacement 0.111940 0.001800 NO RMS Displacement 0.032374 0.001200 NO Predicted change in Energy=-2.646250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254210 0.686442 -0.670079 2 1 0 -2.999691 1.297478 -1.192365 3 6 0 -2.254007 -0.686815 -0.670129 4 1 0 -2.999354 -1.297997 -1.192439 5 6 0 -1.169553 -1.310245 0.037428 6 1 0 -1.132147 -2.419279 -0.005338 7 6 0 -1.169887 1.310070 0.037480 8 1 0 -1.132726 2.419114 -0.005290 9 6 0 0.568211 -0.726085 -1.280144 10 1 0 0.466124 -1.224214 -2.266529 11 6 0 0.567934 0.726243 -1.280047 12 1 0 0.465719 1.224387 -2.266404 13 6 0 -0.995434 0.763161 1.431776 14 1 0 -0.049143 1.157753 1.886745 15 1 0 -1.848337 1.140321 2.056057 16 6 0 -0.995084 -0.763303 1.431728 17 1 0 -0.048559 -1.157483 1.886559 18 1 0 -1.847736 -1.140909 2.056084 19 6 0 1.384601 1.141095 -0.218246 20 6 0 1.384731 -1.140902 -0.218273 21 8 0 2.080163 0.000126 0.238343 22 8 0 1.848274 2.216605 0.131920 23 8 0 1.848570 -2.216375 0.131794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096307 0.000000 3 C 1.373257 2.183161 0.000000 4 H 2.183140 2.595474 1.096309 0.000000 5 C 2.379875 3.414969 1.437129 2.204743 0.000000 6 H 3.368444 4.325625 2.168398 2.480513 1.110489 7 C 1.437118 2.204736 2.379827 3.414918 2.620316 8 H 2.168368 2.480478 3.368393 4.325567 3.729785 9 C 3.214571 4.102735 2.887658 3.614179 2.257667 10 H 3.687747 4.418669 3.199438 3.628863 2.826846 11 C 2.887583 3.614131 3.214355 4.102531 2.983602 12 H 3.199320 3.628769 3.687505 4.418433 3.795539 13 C 2.451162 3.344945 2.846830 3.892373 2.504703 14 H 3.409076 4.266869 3.847267 4.920958 3.281205 15 H 2.793306 3.450009 3.306824 4.221725 3.246673 16 C 2.846885 3.892446 2.451233 3.345034 1.507866 17 H 3.847253 4.920954 3.409133 4.266986 2.167776 18 H 3.307022 4.221984 2.793473 3.450189 2.136253 19 C 3.694835 4.493927 4.096940 5.110507 3.549386 20 C 4.096975 5.110549 3.694697 4.493760 2.572631 21 O 4.481411 5.434608 4.481321 5.434496 3.509714 22 O 4.451401 5.108943 5.089385 6.132361 4.642724 23 O 5.089416 6.132389 4.451266 5.108755 3.152625 6 7 8 9 10 6 H 0.000000 7 C 3.729787 0.000000 8 H 4.838393 1.110490 0.000000 9 C 2.717215 2.983797 3.796144 0.000000 10 H 3.015897 3.795733 4.576392 1.109734 0.000000 11 C 3.795980 2.257598 2.717179 1.452327 2.188103 12 H 4.576232 2.826735 3.015798 2.188048 2.448601 13 C 3.494555 1.507848 2.196859 3.466604 4.445590 14 H 4.189038 2.167729 2.518924 3.736196 4.815491 15 H 4.175289 2.136297 2.529143 4.522545 5.443575 16 C 2.196863 2.504668 3.494530 3.130419 4.003083 17 H 2.519041 3.281051 4.188861 3.254922 4.185390 18 H 2.528983 3.246774 4.175436 4.139962 4.903658 19 C 4.365274 2.572811 2.831187 2.297929 3.260943 20 C 2.830948 3.549472 4.365394 1.402266 2.246360 21 O 4.028876 3.509862 4.029084 2.262562 3.221570 22 O 5.513001 3.152780 2.991020 3.505982 4.416122 23 O 2.990761 4.642822 5.513137 2.419474 2.940662 11 12 13 14 15 11 C 0.000000 12 H 1.109728 0.000000 13 C 3.130409 4.003028 0.000000 14 H 3.255081 4.185472 1.121680 0.000000 15 H 4.139977 4.903631 1.122239 1.807226 0.000000 16 C 3.466337 4.445339 1.526464 2.189132 2.177524 17 H 3.735757 4.815069 2.189127 2.315237 2.923668 18 H 4.522331 5.443399 2.177535 2.923604 2.281230 19 C 1.402308 2.246382 2.920612 2.546937 3.952764 20 C 2.297989 3.260984 3.466021 3.430876 4.563911 21 O 2.262651 3.221647 3.386119 2.931088 4.476298 22 O 2.419525 2.940734 3.448014 2.792986 4.304141 23 O 3.506041 4.416161 4.319253 4.250402 5.351385 16 17 18 19 20 16 C 0.000000 17 H 1.121677 0.000000 18 H 1.122239 1.807222 0.000000 19 C 3.465840 3.430396 4.563783 0.000000 20 C 2.920377 2.546550 3.952409 2.281997 0.000000 21 O 3.385873 2.930552 4.475995 1.412123 1.412115 22 O 4.319032 4.249848 5.351242 1.222429 3.407398 23 O 3.447842 2.792768 4.303742 3.407404 1.222430 21 22 23 21 O 0.000000 22 O 2.231116 0.000000 23 O 2.231113 4.432980 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 -2.283719 0.686456 -0.731160 2 1 0 -3.006392 1.297483 -1.284584 3 6 0 -2.283539 -0.686802 -0.731147 4 1 0 -3.006100 -1.297992 -1.284542 5 6 0 -1.230048 -1.310221 0.021743 6 1 0 -1.190884 -2.419258 -0.019355 7 6 0 -1.230335 1.310094 0.021678 8 1 0 -1.191375 2.419135 -0.019523 9 6 0 0.561987 -0.726143 -1.221045 10 1 0 0.501773 -1.224310 -2.210850 11 6 0 0.561733 0.726184 -1.221017 12 1 0 0.501408 1.224291 -2.210839 13 6 0 -1.115121 0.763238 1.422135 14 1 0 -0.188948 1.157833 1.916771 15 1 0 -1.993699 1.140437 2.009706 16 6 0 -1.114796 -0.763226 1.422162 17 1 0 -0.188398 -1.157404 1.916701 18 1 0 -1.993142 -1.140793 2.009848 19 6 0 1.332690 1.141065 -0.125587 20 6 0 1.332780 -1.140931 -0.125518 21 8 0 2.008263 0.000103 0.360106 22 8 0 1.781132 2.216582 0.243867 23 8 0 1.781351 -2.216398 0.243928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1995805 0.8918355 0.6946271 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 424.4513724745 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= 14.550513 Diff= 0.102D+02 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 1.515959 Diff=-0.130D+02 RMSDP= 0.530D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 0.608049 Diff=-0.908D+00 RMSDP= 0.267D-02. It= 4 PL= 0.272D-02 DiagD=F ESCF= 0.453397 Diff=-0.155D+00 RMSDP= 0.580D-03. It= 5 PL= 0.146D-02 DiagD=F ESCF= 0.492556 Diff= 0.392D-01 RMSDP= 0.392D-03. It= 6 PL= 0.721D-03 DiagD=F ESCF= 0.490078 Diff=-0.248D-02 RMSDP= 0.618D-03. It= 7 PL= 0.295D-03 DiagD=F ESCF= 0.485965 Diff=-0.411D-02 RMSDP= 0.145D-03. It= 8 PL= 0.271D-03 DiagD=F ESCF= 0.487431 Diff= 0.147D-02 RMSDP= 0.112D-03. 3-point extrapolation. It= 9 PL= 0.196D-03 DiagD=F ESCF= 0.487240 Diff=-0.191D-03 RMSDP= 0.325D-03. It= 10 PL= 0.809D-03 DiagD=F ESCF= 0.487174 Diff=-0.663D-04 RMSDP= 0.126D-03. It= 11 PL= 0.200D-03 DiagD=F ESCF= 0.487311 Diff= 0.137D-03 RMSDP= 0.969D-04. It= 12 PL= 0.163D-03 DiagD=F ESCF= 0.487169 Diff=-0.142D-03 RMSDP= 0.359D-03. It= 13 PL= 0.363D-04 DiagD=F ESCF= 0.486090 Diff=-0.108D-02 RMSDP= 0.809D-05. It= 14 PL= 0.149D-04 DiagD=F ESCF= 0.486960 Diff= 0.871D-03 RMSDP= 0.563D-05. It= 15 PL= 0.775D-05 DiagD=F ESCF= 0.486960 Diff=-0.482D-06 RMSDP= 0.651D-05. It= 16 PL= 0.566D-05 DiagD=F ESCF= 0.486959 Diff=-0.511D-06 RMSDP= 0.262D-05. 3-point extrapolation. It= 17 PL= 0.464D-05 DiagD=F ESCF= 0.486960 Diff= 0.286D-07 RMSDP= 0.202D-05. It= 18 PL= 0.145D-04 DiagD=F ESCF= 0.486959 Diff=-0.663D-06 RMSDP= 0.979D-05. It= 19 PL= 0.484D-05 DiagD=F ESCF= 0.486958 Diff=-0.687D-06 RMSDP= 0.226D-05. It= 20 PL= 0.313D-05 DiagD=F ESCF= 0.486959 Diff= 0.131D-05 RMSDP= 0.173D-05. 3-point extrapolation. It= 21 PL= 0.272D-05 DiagD=F ESCF= 0.486959 Diff=-0.452D-07 RMSDP= 0.560D-05. It= 22 PL= 0.125D-04 DiagD=F ESCF= 0.486959 Diff=-0.125D-07 RMSDP= 0.191D-05. It= 23 PL= 0.280D-05 DiagD=F ESCF= 0.486959 Diff= 0.265D-07 RMSDP= 0.146D-05. It= 24 PL= 0.238D-05 DiagD=F ESCF= 0.486959 Diff=-0.323D-07 RMSDP= 0.502D-05. It= 25 PL= 0.908D-06 DiagD=F ESCF= 0.486959 Diff=-0.214D-06 RMSDP= 0.724D-07. It= 26 PL= 0.638D-06 DiagD=F ESCF= 0.486959 Diff= 0.166D-06 RMSDP= 0.565D-07. Energy= 0.017895777319 NIter= 27. Dipole moment= -2.350980 -0.000122 -0.814380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020549858 0.011852415 0.004924116 2 1 0.002437700 -0.000665868 -0.005063775 3 6 0.020548499 -0.011864060 0.004941325 4 1 0.002440088 0.000664277 -0.005063687 5 6 -0.031528451 -0.008409561 -0.004233193 6 1 0.010259712 0.004932688 -0.005546211 7 6 -0.031524035 0.008419004 -0.004237634 8 1 0.010263679 -0.004929876 -0.005544212 9 6 -0.078235723 0.036687468 -0.044980100 10 1 -0.007271607 -0.006424049 0.016040819 11 6 -0.078153394 -0.036696814 -0.044948073 12 1 -0.007273436 0.006428338 0.016038932 13 6 0.016260017 -0.006065615 -0.013081737 14 1 0.000632942 -0.000397532 0.000104872 15 1 -0.000311370 0.001386197 -0.000677000 16 6 0.016237542 0.006062245 -0.013094650 17 1 0.000633636 0.000394978 0.000103183 18 1 -0.000310795 -0.001383506 -0.000672682 19 6 0.069325619 0.027104500 0.014370932 20 6 0.069371315 -0.027099065 0.014366305 21 8 0.001271715 0.000011999 0.045385579 22 8 -0.002810834 0.007424769 0.015427907 23 8 -0.002812679 -0.007432932 0.015438985 ------------------------------------------------------------------- Cartesian Forces: Max 0.078235723 RMS 0.023623573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082630075 RMS 0.012995547 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03640 -0.00301 0.00245 0.00696 0.00762 Eigenvalues --- 0.01274 0.01392 0.01690 0.01989 0.02282 Eigenvalues --- 0.02607 0.02707 0.02709 0.03130 0.03586 Eigenvalues --- 0.03820 0.04045 0.04574 0.04652 0.05106 Eigenvalues --- 0.06682 0.06941 0.07379 0.07966 0.08062 Eigenvalues --- 0.08189 0.08305 0.08966 0.09547 0.10181 Eigenvalues --- 0.10424 0.13084 0.13465 0.14469 0.17065 Eigenvalues --- 0.17392 0.18533 0.21005 0.24191 0.25863 Eigenvalues --- 0.28475 0.28477 0.29494 0.31457 0.31863 Eigenvalues --- 0.32195 0.32323 0.33407 0.33978 0.35623 Eigenvalues --- 0.36455 0.36643 0.37338 0.38561 0.40513 Eigenvalues --- 0.45688 0.45898 0.54642 0.74436 0.76639 Eigenvalues --- 0.91604 1.24643 1.266861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00130 0.06431 -0.08424 0.00130 -0.08420 R6 R7 R8 R9 R10 1 -0.01958 0.41863 0.31228 -0.01062 0.04038 R11 R12 R13 R14 R15 1 0.23221 -0.01959 0.41867 0.31228 -0.01062 R16 R17 R18 R19 R20 1 0.04043 0.23227 -0.03199 -0.09188 0.03241 R21 R22 R23 R24 R25 1 -0.03199 0.03238 0.00128 0.00042 0.00222 R26 R27 R28 R29 R30 1 0.00988 0.00128 0.00042 0.00992 0.00682 R31 R32 R33 A1 A2 1 0.00066 0.00683 0.00066 -0.02308 0.01718 A3 A4 A5 A6 A7 1 0.00445 -0.02307 0.00444 0.01718 0.03178 A8 A9 A10 A11 A12 1 0.05760 0.02737 0.03178 0.05762 0.02737 A13 A14 A15 A16 A17 1 0.04267 0.05851 0.01161 0.04269 0.01162 A18 A19 A20 A21 A22 1 0.05855 0.00039 -0.00718 0.00348 0.00156 A23 A24 A25 A26 A27 1 -0.00213 0.00372 0.00348 0.00039 -0.00718 A28 A29 A30 A31 A32 1 -0.00213 0.00373 0.00156 -0.00890 0.00952 A33 A34 A35 A36 A37 1 0.00940 -0.00891 0.00953 0.00940 -0.01587 D1 D2 D3 D4 D5 1 -0.00001 -0.05025 0.05023 -0.00001 -0.02034 D6 D7 D8 D9 D10 1 0.11428 -0.06949 0.06512 0.06949 -0.06512 D11 D12 D13 D14 D15 1 0.02033 -0.11428 0.06104 0.06108 0.06311 D16 D17 D18 D19 D20 1 -0.07111 -0.07106 -0.06903 -0.06107 -0.06310 D21 D22 D23 D24 D25 1 -0.06103 0.07108 0.06905 0.07113 -0.00002 D26 D27 D28 D29 D30 1 -0.18207 0.18205 0.00000 0.17906 0.14485 D31 D32 D33 D34 D35 1 -0.01717 -0.05138 0.01717 0.05137 -0.17904 D36 D37 D38 D39 D40 1 -0.14483 0.00000 0.00142 0.00435 -0.00142 D41 D42 D43 D44 D45 1 0.00000 0.00293 -0.00434 -0.00292 0.00001 D46 D47 D48 D49 1 -0.02383 -0.05169 0.02383 0.05169 RFO step: Lambda0=1.213695976D-06 Lambda=-5.71133668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03416606 RMS(Int)= 0.00081831 Iteration 2 RMS(Cart)= 0.00091872 RMS(Int)= 0.00032152 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00032152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07172 0.00038 0.00000 0.00157 0.00157 2.07329 R2 2.59508 0.01512 0.00000 0.02086 0.02088 2.61596 R3 2.71576 -0.01557 0.00000 -0.03548 -0.03547 2.68029 R4 2.07172 0.00038 0.00000 0.00157 0.00157 2.07329 R5 2.71578 -0.01558 0.00000 -0.03550 -0.03549 2.68029 R6 2.09852 -0.00006 0.00000 -0.00238 -0.00241 2.09611 R7 4.26637 -0.01516 0.00000 -0.02674 -0.02665 4.23972 R8 5.34196 -0.01290 0.00000 -0.08825 -0.08834 5.25363 R9 2.84945 -0.00663 0.00000 -0.01172 -0.01174 2.83771 R10 4.86157 0.00645 0.00000 0.04036 0.04031 4.90188 R11 5.13479 -0.00739 0.00000 -0.03445 -0.03440 5.10039 R12 2.09852 -0.00005 0.00000 -0.00238 -0.00241 2.09611 R13 4.26624 -0.01516 0.00000 -0.02673 -0.02664 4.23961 R14 5.34175 -0.01290 0.00000 -0.08824 -0.08832 5.25343 R15 2.84942 -0.00662 0.00000 -0.01170 -0.01172 2.83769 R16 4.86191 0.00645 0.00000 0.04034 0.04030 4.90220 R17 5.13472 -0.00740 0.00000 -0.03447 -0.03443 5.10029 R18 2.09709 -0.00222 0.00000 -0.00555 -0.00550 2.09159 R19 2.74450 -0.01387 0.00000 -0.03938 -0.03934 2.70516 R20 2.64990 0.08263 0.00000 0.04823 0.04825 2.69815 R21 2.09708 -0.00222 0.00000 -0.00555 -0.00549 2.09159 R22 2.64998 0.08259 0.00000 0.04821 0.04823 2.69821 R23 2.11967 0.00021 0.00000 0.00034 0.00034 2.12001 R24 2.12072 0.00033 0.00000 0.00214 0.00214 2.12286 R25 2.88460 0.00298 0.00000 -0.00092 -0.00098 2.88362 R26 4.81301 -0.00167 0.00000 -0.01824 -0.01824 4.79477 R27 2.11966 0.00021 0.00000 0.00034 0.00034 2.12000 R28 2.12073 0.00033 0.00000 0.00214 0.00214 2.12286 R29 4.81228 -0.00167 0.00000 -0.01821 -0.01821 4.79408 R30 2.66853 0.01542 0.00000 0.00232 0.00233 2.67085 R31 2.31006 0.00989 0.00000 -0.00132 -0.00132 2.30874 R32 2.66851 0.01544 0.00000 0.00232 0.00233 2.67084 R33 2.31006 0.00989 0.00000 -0.00132 -0.00132 2.30874 A1 2.16210 -0.00202 0.00000 -0.01527 -0.01513 2.14696 A2 2.10106 -0.00026 0.00000 0.00558 0.00571 2.10677 A3 2.01956 0.00231 0.00000 0.00916 0.00875 2.02831 A4 2.16206 -0.00201 0.00000 -0.01526 -0.01512 2.14693 A5 2.01961 0.00231 0.00000 0.00915 0.00874 2.02835 A6 2.10105 -0.00026 0.00000 0.00558 0.00571 2.10676 A7 2.02605 0.00183 0.00000 0.01762 0.01673 2.04278 A8 1.96624 0.00738 0.00000 0.03035 0.02913 1.99537 A9 1.97574 0.00263 0.00000 0.00999 0.00898 1.98471 A10 2.02602 0.00184 0.00000 0.01763 0.01674 2.04276 A11 1.96619 0.00738 0.00000 0.03035 0.02913 1.99531 A12 1.97575 0.00263 0.00000 0.00999 0.00898 1.98473 A13 2.03635 0.00865 0.00000 0.03354 0.03365 2.06999 A14 2.20665 -0.00471 0.00000 -0.02943 -0.02949 2.17715 A15 1.87117 -0.00345 0.00000 0.00206 0.00200 1.87317 A16 2.03627 0.00864 0.00000 0.03356 0.03366 2.06993 A17 1.87106 -0.00342 0.00000 0.00209 0.00203 1.87309 A18 2.20663 -0.00472 0.00000 -0.02943 -0.02950 2.17713 A19 1.92312 0.00033 0.00000 0.00557 0.00566 1.92878 A20 1.88028 -0.00226 0.00000 -0.00773 -0.00759 1.87269 A21 1.94197 0.00277 0.00000 0.00834 0.00790 1.94987 A22 1.87266 0.00002 0.00000 -0.00295 -0.00300 1.86966 A23 1.93008 0.00184 0.00000 0.00045 0.00057 1.93065 A24 1.91375 -0.00295 0.00000 -0.00437 -0.00431 1.90944 A25 1.94199 0.00277 0.00000 0.00834 0.00790 1.94989 A26 1.92316 0.00033 0.00000 0.00555 0.00565 1.92881 A27 1.88020 -0.00226 0.00000 -0.00772 -0.00757 1.87263 A28 1.93008 0.00184 0.00000 0.00045 0.00057 1.93064 A29 1.91376 -0.00295 0.00000 -0.00438 -0.00431 1.90945 A30 1.87266 0.00002 0.00000 -0.00295 -0.00300 1.86966 A31 1.86779 0.00899 0.00000 0.00995 0.00915 1.87694 A32 2.34350 0.00721 0.00000 0.00902 0.00832 2.35181 A33 2.01686 -0.00919 0.00000 0.00298 0.00222 2.01909 A34 1.86774 0.00899 0.00000 0.00997 0.00917 1.87691 A35 2.34347 0.00722 0.00000 0.00903 0.00832 2.35180 A36 2.01687 -0.00919 0.00000 0.00298 0.00222 2.01909 A37 1.88151 -0.00466 0.00000 -0.00261 -0.00266 1.87885 D1 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D2 3.10854 0.00110 0.00000 -0.01822 -0.01811 3.09043 D3 -3.10854 -0.00110 0.00000 0.01822 0.01810 -3.09043 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 -0.02457 -0.00129 0.00000 0.00302 0.00282 -0.02174 D6 2.29349 0.01235 0.00000 0.06814 0.06847 2.36196 D7 3.08517 -0.00027 0.00000 -0.01493 -0.01525 3.06991 D8 -0.87996 0.01337 0.00000 0.05019 0.05039 -0.82957 D9 -3.08528 0.00028 0.00000 0.01496 0.01528 -3.07000 D10 0.87978 -0.01336 0.00000 -0.05016 -0.05036 0.82942 D11 0.02454 0.00129 0.00000 -0.00302 -0.00282 0.02173 D12 -2.29358 -0.01234 0.00000 -0.06814 -0.06846 -2.36204 D13 -0.84049 0.01238 0.00000 0.04763 0.04788 -0.79260 D14 -2.98782 0.00788 0.00000 0.03739 0.03757 -2.95026 D15 1.25769 0.00897 0.00000 0.04232 0.04244 1.30014 D16 3.10026 -0.00037 0.00000 -0.01885 -0.01886 3.08140 D17 0.95293 -0.00487 0.00000 -0.02910 -0.02918 0.92375 D18 -1.08474 -0.00378 0.00000 -0.02416 -0.02430 -1.10904 D19 2.98812 -0.00789 0.00000 -0.03740 -0.03758 2.95054 D20 -1.25737 -0.00898 0.00000 -0.04234 -0.04246 -1.29983 D21 0.84083 -0.01238 0.00000 -0.04766 -0.04791 0.79292 D22 -0.95271 0.00487 0.00000 0.02909 0.02918 -0.92354 D23 1.08498 0.00378 0.00000 0.02415 0.02429 1.10927 D24 -3.10000 0.00037 0.00000 0.01884 0.01885 -3.08116 D25 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 D26 -2.58912 0.00133 0.00000 0.00267 0.00249 -2.58663 D27 2.58930 -0.00134 0.00000 -0.00272 -0.00254 2.58676 D28 0.00024 -0.00002 0.00000 -0.00005 -0.00005 0.00019 D29 2.31590 0.01337 0.00000 0.05662 0.05657 2.37247 D30 -0.44493 -0.00801 0.00000 -0.01715 -0.01740 -0.46233 D31 -0.20374 0.00933 0.00000 0.03214 0.03239 -0.17136 D32 -2.96458 -0.01206 0.00000 -0.04164 -0.04158 -3.00616 D33 0.20336 -0.00931 0.00000 -0.03206 -0.03232 0.17105 D34 2.96447 0.01206 0.00000 0.04166 0.04161 3.00608 D35 -2.31591 -0.01338 0.00000 -0.05663 -0.05658 -2.37249 D36 0.44520 0.00799 0.00000 0.01709 0.01734 0.46254 D37 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00019 D38 2.14317 0.00365 0.00000 0.01325 0.01326 2.15643 D39 -2.07842 0.00297 0.00000 0.00720 0.00728 -2.07114 D40 -2.14349 -0.00365 0.00000 -0.01325 -0.01327 -2.15675 D41 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D42 2.06147 -0.00069 0.00000 -0.00606 -0.00600 2.05548 D43 2.07811 -0.00297 0.00000 -0.00720 -0.00728 2.07083 D44 -2.06171 0.00068 0.00000 0.00604 0.00597 -2.05574 D45 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D46 -0.33385 0.01639 0.00000 0.05478 0.05475 -0.27910 D47 3.10694 -0.00361 0.00000 -0.00435 -0.00432 3.10262 D48 0.33399 -0.01640 0.00000 -0.05481 -0.05478 0.27921 D49 -3.10702 0.00362 0.00000 0.00436 0.00433 -3.10269 Item Value Threshold Converged? Maximum Force 0.082630 0.000450 NO RMS Force 0.012996 0.000300 NO Maximum Displacement 0.136726 0.001800 NO RMS Displacement 0.033746 0.001200 NO Predicted change in Energy=-2.350111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222059 0.691953 -0.685020 2 1 0 -2.944297 1.289600 -1.255020 3 6 0 -2.221863 -0.692352 -0.685051 4 1 0 -2.943968 -1.290151 -1.255063 5 6 0 -1.183967 -1.318778 0.051204 6 1 0 -1.128954 -2.425599 0.003454 7 6 0 -1.184292 1.318589 0.051238 8 1 0 -1.129521 2.425422 0.003479 9 6 0 0.523328 -0.715667 -1.273555 10 1 0 0.393772 -1.245480 -2.236661 11 6 0 0.523101 0.715842 -1.273454 12 1 0 0.393433 1.245687 -2.236524 13 6 0 -0.982785 0.762902 1.431651 14 1 0 -0.033286 1.158145 1.879759 15 1 0 -1.829516 1.135891 2.068742 16 6 0 -0.982448 -0.763045 1.431608 17 1 0 -0.032717 -1.157890 1.879570 18 1 0 -1.828931 -1.136456 2.068786 19 6 0 1.389390 1.140990 -0.221078 20 6 0 1.389513 -1.140781 -0.221123 21 8 0 2.076408 0.000128 0.252220 22 8 0 1.838921 2.217831 0.140809 23 8 0 1.839198 -2.217594 0.140661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097136 0.000000 3 C 1.384305 2.185156 0.000000 4 H 2.185140 2.579750 1.097138 0.000000 5 C 2.379644 3.407143 1.418348 2.191976 0.000000 6 H 3.374612 4.322259 2.161627 2.483421 1.109215 7 C 1.418348 2.191978 2.379613 3.407111 2.637367 8 H 2.161617 2.483410 3.374581 4.322225 3.744900 9 C 3.140847 4.005728 2.807660 3.514614 2.243565 10 H 3.606079 4.304991 3.091115 3.479373 2.780101 11 C 2.807620 3.514596 3.140709 4.005609 2.967908 12 H 3.091050 3.479328 3.605945 4.304879 3.781319 13 C 2.453799 3.367958 2.851930 3.908924 2.505893 14 H 3.403844 4.279965 3.846096 4.928826 3.286765 15 H 2.816803 3.509096 3.328631 4.263257 3.242313 16 C 2.851977 3.908986 2.453853 3.368026 1.501653 17 H 3.846071 4.928809 3.403875 4.280046 2.166606 18 H 3.328825 4.263505 2.816956 3.509259 2.125995 19 C 3.668711 4.457798 4.076464 5.075190 3.570261 20 C 4.076465 5.075194 3.668563 4.457622 2.593963 21 O 4.453523 5.398332 4.453441 5.398231 3.522778 22 O 4.416091 5.068444 5.063712 6.093473 4.653331 23 O 5.063697 6.093452 4.415924 5.068222 3.155217 6 7 8 9 10 6 H 0.000000 7 C 3.744901 0.000000 8 H 4.851021 1.109216 0.000000 9 C 2.699010 2.968036 3.772157 0.000000 10 H 2.954571 3.781430 4.562255 1.106824 0.000000 11 C 3.772059 2.243503 2.698959 1.431509 2.188898 12 H 4.562182 2.779997 2.954450 2.188857 2.491167 13 C 3.496805 1.501643 2.196629 3.431134 4.402842 14 H 4.190970 2.166574 2.515580 3.710038 4.785886 15 H 4.176172 2.126033 2.533415 4.487214 5.399114 16 C 2.196628 2.505866 3.496785 3.096371 3.947521 17 H 2.515677 3.286620 4.190802 3.232173 4.139193 18 H 2.533270 3.242422 4.176319 4.108701 4.846562 19 C 4.371845 2.594135 2.836389 2.303247 3.278577 20 C 2.836171 3.570315 4.371931 1.427799 2.250523 21 O 4.027454 3.522910 4.027642 2.291813 3.252281 22 O 5.512585 3.155388 2.978859 3.512353 4.442447 23 O 2.978594 4.653394 5.512686 2.446897 2.947189 11 12 13 14 15 11 C 0.000000 12 H 1.106821 0.000000 13 C 3.096369 3.947476 0.000000 14 H 3.232329 4.139267 1.121858 0.000000 15 H 4.108713 4.846532 1.123370 1.806281 0.000000 16 C 3.430911 4.402641 1.525947 2.189229 2.174724 17 H 3.709631 4.785500 2.189224 2.316036 2.919882 18 H 4.487051 5.399000 2.174732 2.919805 2.272347 19 C 1.427832 2.250536 2.915764 2.537286 3.950273 20 C 2.303284 3.278604 3.461714 3.423905 4.559481 21 O 2.291875 3.252332 3.366236 2.905288 4.454880 22 O 2.446936 2.947237 3.427115 2.766233 4.283101 23 O 3.512390 4.442473 4.302743 4.233943 5.331306 16 17 18 19 20 16 C 0.000000 17 H 1.121857 0.000000 18 H 1.123371 1.806280 0.000000 19 C 3.461551 3.423442 4.559366 0.000000 20 C 2.915545 2.536916 3.949947 2.281770 0.000000 21 O 3.366006 2.904769 4.454594 1.413354 1.413348 22 O 4.302548 4.233416 5.331179 1.221732 3.407820 23 O 3.426944 2.766015 4.282720 3.407824 1.221733 21 22 23 21 O 0.000000 22 O 2.233164 0.000000 23 O 2.233160 4.435425 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 -2.256740 0.692018 -0.720820 2 1 0 -2.961142 1.289669 -1.312715 3 6 0 -2.256601 -0.692287 -0.720787 4 1 0 -2.960920 -1.290081 -1.312638 5 6 0 -1.241785 -1.318724 0.046961 6 1 0 -1.185382 -2.425549 0.000966 7 6 0 -1.242000 1.318643 0.046873 8 1 0 -1.185744 2.425472 0.000769 9 6 0 0.505337 -0.715740 -1.224871 10 1 0 0.405339 -1.245589 -2.191474 11 6 0 0.505168 0.715769 -1.224839 12 1 0 0.405102 1.245578 -2.191452 13 6 0 -1.082922 0.763008 1.432837 14 1 0 -0.147587 1.158232 1.909821 15 1 0 -1.948767 1.136060 2.043661 16 6 0 -1.082648 -0.762939 1.432870 17 1 0 -0.147110 -1.157803 1.909747 18 1 0 -1.948278 -1.136287 2.043819 19 6 0 1.338812 1.140927 -0.146423 20 6 0 1.338840 -1.140843 -0.146368 21 8 0 2.010952 0.000058 0.347759 22 8 0 1.777085 2.217766 0.229027 23 8 0 1.777179 -2.217659 0.229076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960433 0.9010699 0.7002097 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0907213966 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= 13.816870 Diff= 0.948D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.836755 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.058199 Diff=-0.895D+00 RMSDP= 0.249D-02. It= 4 PL= 0.313D-02 DiagD=F ESCF= -0.201040 Diff=-0.143D+00 RMSDP= 0.391D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -0.161846 Diff= 0.392D-01 RMSDP= 0.222D-03. It= 6 PL= 0.616D-03 DiagD=F ESCF= -0.162750 Diff=-0.904D-03 RMSDP= 0.308D-03. It= 7 PL= 0.273D-03 DiagD=F ESCF= -0.163853 Diff=-0.110D-02 RMSDP= 0.757D-04. It= 8 PL= 0.150D-03 DiagD=F ESCF= -0.163479 Diff= 0.374D-03 RMSDP= 0.582D-04. 3-point extrapolation. It= 9 PL= 0.122D-03 DiagD=F ESCF= -0.163531 Diff=-0.520D-04 RMSDP= 0.165D-03. It= 10 PL= 0.504D-03 DiagD=F ESCF= -0.163550 Diff=-0.190D-04 RMSDP= 0.654D-04. It= 11 PL= 0.133D-03 DiagD=F ESCF= -0.163511 Diff= 0.392D-04 RMSDP= 0.504D-04. It= 12 PL= 0.100D-03 DiagD=F ESCF= -0.163550 Diff=-0.390D-04 RMSDP= 0.166D-03. It= 13 PL= 0.839D-05 DiagD=F ESCF= -0.163791 Diff=-0.241D-03 RMSDP= 0.143D-05. It= 14 PL= 0.118D-04 DiagD=F ESCF= -0.163607 Diff= 0.184D-03 RMSDP= 0.997D-06. It= 15 PL= 0.399D-05 DiagD=F ESCF= -0.163607 Diff=-0.164D-07 RMSDP= 0.843D-06. It= 16 PL= 0.147D-05 DiagD=F ESCF= -0.163607 Diff=-0.947D-08 RMSDP= 0.280D-06. It= 17 PL= 0.829D-06 DiagD=F ESCF= -0.163607 Diff= 0.147D-08 RMSDP= 0.211D-06. 3-point extrapolation. It= 18 PL= 0.527D-06 DiagD=F ESCF= -0.163607 Diff=-0.710D-09 RMSDP= 0.470D-06. It= 19 PL= 0.181D-05 DiagD=F ESCF= -0.163607 Diff=-0.442D-09 RMSDP= 0.253D-06. It= 20 PL= 0.619D-06 DiagD=F ESCF= -0.163607 Diff= 0.791D-09 RMSDP= 0.190D-06. It= 21 PL= 0.398D-06 DiagD=F ESCF= -0.163607 Diff=-0.502D-09 RMSDP= 0.450D-06. It= 22 PL= 0.923D-07 DiagD=F ESCF= -0.163607 Diff=-0.194D-08 RMSDP= 0.408D-07. Energy= -0.006012554693 NIter= 23. Dipole moment= -2.251931 -0.000059 -0.804642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011422064 0.004853693 0.002018615 2 1 0.002644614 -0.000910123 -0.004803240 3 6 0.011414773 -0.004859619 0.002029393 4 1 0.002645879 0.000909279 -0.004803178 5 6 -0.025654926 -0.010699688 -0.001991083 6 1 0.009139188 0.004073476 -0.004649098 7 6 -0.025656951 0.010704201 -0.001994633 8 1 0.009141198 -0.004071977 -0.004647428 9 6 -0.052254340 0.020291387 -0.026706626 10 1 -0.007066648 -0.005149478 0.014160851 11 6 -0.052197111 -0.020296354 -0.026692810 12 1 -0.007068108 0.005151663 0.014159652 13 6 0.014008506 -0.005843890 -0.009329933 14 1 0.000742612 -0.000441599 -0.000210092 15 1 -0.000078155 0.001240079 -0.000262073 16 6 0.013990324 0.005841912 -0.009336792 17 1 0.000742411 0.000439658 -0.000210756 18 1 -0.000077118 -0.001237723 -0.000258612 19 6 0.051779205 0.017659547 0.004324238 20 6 0.051816510 -0.017656657 0.004313803 21 8 -0.003653416 0.000007973 0.032562566 22 8 -0.002889375 0.004757977 0.011159389 23 8 -0.002891136 -0.004763736 0.011167847 ------------------------------------------------------------------- Cartesian Forces: Max 0.052254340 RMS 0.016367388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052771586 RMS 0.008675704 Search for a saddle point. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03559 -0.00301 0.00245 0.00695 0.00761 Eigenvalues --- 0.01274 0.01418 0.01693 0.01985 0.02452 Eigenvalues --- 0.02601 0.02651 0.02707 0.03017 0.03574 Eigenvalues --- 0.03814 0.04054 0.04556 0.04644 0.05052 Eigenvalues --- 0.06443 0.06661 0.07345 0.07960 0.08025 Eigenvalues --- 0.08156 0.08275 0.09091 0.09482 0.10165 Eigenvalues --- 0.10410 0.13030 0.13425 0.14268 0.17048 Eigenvalues --- 0.17358 0.18248 0.20962 0.24148 0.26020 Eigenvalues --- 0.28383 0.28485 0.29507 0.31460 0.31840 Eigenvalues --- 0.32194 0.32324 0.33339 0.33998 0.35561 Eigenvalues --- 0.36458 0.36637 0.37301 0.38537 0.40520 Eigenvalues --- 0.45616 0.45970 0.54544 0.74363 0.76645 Eigenvalues --- 0.90061 1.24639 1.263201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00098 0.06279 -0.07818 0.00098 -0.07813 R6 R7 R8 R9 R10 1 -0.01908 0.42216 0.32008 -0.00961 0.03970 R11 R12 R13 R14 R15 1 0.23744 -0.01908 0.42220 0.32008 -0.00962 R16 R17 R18 R19 R20 1 0.03975 0.23750 -0.03105 -0.08410 0.03449 R21 R22 R23 R24 R25 1 -0.03106 0.03446 0.00111 0.00037 0.00241 R26 R27 R28 R29 R30 1 0.01152 0.00111 0.00037 0.01155 0.00690 R31 R32 R33 A1 A2 1 0.00107 0.00692 0.00107 -0.02098 0.01594 A3 A4 A5 A6 A7 1 0.00306 -0.02097 0.00305 0.01594 0.02506 A8 A9 A10 A11 A12 1 0.05235 0.02307 0.02506 0.05237 0.02308 A13 A14 A15 A16 A17 1 0.04010 0.05887 0.01044 0.04010 0.01045 A18 A19 A20 A21 A22 1 0.05890 0.00054 -0.00697 0.00249 0.00174 A23 A24 A25 A26 A27 1 -0.00131 0.00336 0.00249 0.00054 -0.00698 A28 A29 A30 A31 A32 1 -0.00131 0.00336 0.00175 -0.00836 0.00933 A33 A34 A35 A36 A37 1 0.00679 -0.00837 0.00935 0.00679 -0.01326 D1 D2 D3 D4 D5 1 -0.00001 -0.04359 0.04357 -0.00001 -0.02438 D6 D7 D8 D9 D10 1 0.10737 -0.06804 0.06371 0.06803 -0.06371 D11 D12 D13 D14 D15 1 0.02438 -0.10737 0.05972 0.05923 0.06085 D16 D17 D18 D19 D20 1 -0.06786 -0.06835 -0.06673 -0.05922 -0.06084 D21 D22 D23 D24 D25 1 -0.05970 0.06837 0.06675 0.06789 -0.00001 D26 D27 D28 D29 D30 1 -0.18466 0.18465 0.00001 0.17240 0.13924 D31 D32 D33 D34 D35 1 -0.01759 -0.05075 0.01759 0.05073 -0.17237 D36 D37 D38 D39 D40 1 -0.13923 0.00000 0.00154 0.00495 -0.00153 D41 D42 D43 D44 D45 1 0.00000 0.00341 -0.00494 -0.00341 0.00001 D46 D47 D48 D49 1 -0.02563 -0.05273 0.02563 0.05275 RFO step: Lambda0=3.743252932D-05 Lambda=-4.05541711D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03143502 RMS(Int)= 0.00072754 Iteration 2 RMS(Cart)= 0.00080738 RMS(Int)= 0.00031948 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00031948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07329 0.00026 0.00000 0.00085 0.00085 2.07413 R2 2.61596 0.00958 0.00000 0.01575 0.01577 2.63173 R3 2.68029 -0.00636 0.00000 -0.01750 -0.01750 2.66279 R4 2.07329 0.00026 0.00000 0.00084 0.00084 2.07413 R5 2.68029 -0.00636 0.00000 -0.01749 -0.01749 2.66280 R6 2.09611 0.00002 0.00000 -0.00364 -0.00365 2.09246 R7 4.23972 -0.01010 0.00000 -0.00982 -0.00973 4.22999 R8 5.25363 -0.01150 0.00000 -0.08887 -0.08893 5.16469 R9 2.83771 -0.00293 0.00000 -0.00782 -0.00783 2.82988 R10 4.90188 0.00684 0.00000 0.05973 0.05969 4.96157 R11 5.10039 -0.00591 0.00000 -0.02993 -0.02993 5.07046 R12 2.09611 0.00003 0.00000 -0.00364 -0.00365 2.09247 R13 4.23961 -0.01010 0.00000 -0.00980 -0.00971 4.22989 R14 5.25343 -0.01150 0.00000 -0.08885 -0.08892 5.16452 R15 2.83769 -0.00292 0.00000 -0.00781 -0.00782 2.82987 R16 4.90220 0.00684 0.00000 0.05970 0.05967 4.96187 R17 5.10029 -0.00591 0.00000 -0.02995 -0.02994 5.07035 R18 2.09159 -0.00170 0.00000 -0.00857 -0.00853 2.08306 R19 2.70516 -0.00535 0.00000 -0.01525 -0.01519 2.68997 R20 2.69815 0.05277 0.00000 0.04027 0.04030 2.73845 R21 2.09159 -0.00170 0.00000 -0.00857 -0.00853 2.08306 R22 2.69821 0.05275 0.00000 0.04025 0.04028 2.73849 R23 2.12001 0.00010 0.00000 0.00035 0.00035 2.12036 R24 2.12286 0.00032 0.00000 0.00204 0.00204 2.12491 R25 2.88362 0.00226 0.00000 -0.00138 -0.00142 2.88220 R26 4.79477 -0.00208 0.00000 -0.02400 -0.02400 4.77077 R27 2.12000 0.00010 0.00000 0.00035 0.00035 2.12035 R28 2.12286 0.00032 0.00000 0.00204 0.00204 2.12491 R29 4.79408 -0.00207 0.00000 -0.02396 -0.02396 4.77011 R30 2.67085 0.00966 0.00000 -0.00051 -0.00053 2.67032 R31 2.30874 0.00644 0.00000 -0.00075 -0.00075 2.30799 R32 2.67084 0.00967 0.00000 -0.00050 -0.00053 2.67031 R33 2.30874 0.00644 0.00000 -0.00075 -0.00075 2.30799 A1 2.14696 -0.00174 0.00000 -0.01253 -0.01244 2.13453 A2 2.10677 0.00025 0.00000 0.00333 0.00341 2.11018 A3 2.02831 0.00149 0.00000 0.00823 0.00786 2.03616 A4 2.14693 -0.00174 0.00000 -0.01252 -0.01243 2.13451 A5 2.02835 0.00149 0.00000 0.00822 0.00784 2.03619 A6 2.10676 0.00025 0.00000 0.00333 0.00341 2.11017 A7 2.04278 0.00158 0.00000 0.01657 0.01562 2.05840 A8 1.99537 0.00537 0.00000 0.02663 0.02539 2.02076 A9 1.98471 0.00181 0.00000 0.01096 0.00991 1.99463 A10 2.04276 0.00158 0.00000 0.01658 0.01563 2.05839 A11 1.99531 0.00537 0.00000 0.02664 0.02540 2.02071 A12 1.98473 0.00181 0.00000 0.01096 0.00991 1.99464 A13 2.06999 0.00683 0.00000 0.03085 0.03089 2.10088 A14 2.17715 -0.00347 0.00000 -0.01776 -0.01795 2.15921 A15 1.87317 -0.00262 0.00000 -0.00126 -0.00128 1.87189 A16 2.06993 0.00682 0.00000 0.03086 0.03090 2.10083 A17 1.87309 -0.00260 0.00000 -0.00124 -0.00126 1.87183 A18 2.17713 -0.00348 0.00000 -0.01776 -0.01795 2.15918 A19 1.92878 0.00051 0.00000 0.00431 0.00439 1.93317 A20 1.87269 -0.00172 0.00000 -0.00671 -0.00659 1.86609 A21 1.94987 0.00210 0.00000 0.00892 0.00857 1.95843 A22 1.86966 -0.00017 0.00000 -0.00345 -0.00349 1.86617 A23 1.93065 0.00107 0.00000 -0.00056 -0.00046 1.93019 A24 1.90944 -0.00202 0.00000 -0.00332 -0.00328 1.90617 A25 1.94989 0.00210 0.00000 0.00891 0.00856 1.95845 A26 1.92881 0.00051 0.00000 0.00430 0.00437 1.93319 A27 1.87263 -0.00171 0.00000 -0.00669 -0.00658 1.86605 A28 1.93064 0.00107 0.00000 -0.00056 -0.00046 1.93018 A29 1.90945 -0.00202 0.00000 -0.00332 -0.00328 1.90617 A30 1.86966 -0.00017 0.00000 -0.00345 -0.00349 1.86617 A31 1.87694 0.00559 0.00000 0.00885 0.00808 1.88502 A32 2.35181 0.00448 0.00000 0.00576 0.00505 2.35686 A33 2.01909 -0.00587 0.00000 0.00299 0.00223 2.02132 A34 1.87691 0.00559 0.00000 0.00886 0.00809 1.88500 A35 2.35180 0.00448 0.00000 0.00577 0.00506 2.35685 A36 2.01909 -0.00587 0.00000 0.00299 0.00223 2.02132 A37 1.87885 -0.00188 0.00000 0.00196 0.00192 1.88077 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 3.09043 0.00010 0.00000 -0.02148 -0.02138 3.06905 D3 -3.09043 -0.00010 0.00000 0.02148 0.02138 -3.06905 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 -0.02174 -0.00082 0.00000 0.00241 0.00225 -0.01950 D6 2.36196 0.01059 0.00000 0.07274 0.07301 2.43496 D7 3.06991 -0.00079 0.00000 -0.01904 -0.01931 3.05061 D8 -0.82957 0.01062 0.00000 0.05129 0.05145 -0.77812 D9 -3.07000 0.00079 0.00000 0.01906 0.01933 -3.05068 D10 0.82942 -0.01062 0.00000 -0.05127 -0.05143 0.77798 D11 0.02173 0.00082 0.00000 -0.00241 -0.00224 0.01948 D12 -2.36204 -0.01059 0.00000 -0.07273 -0.07300 -2.43504 D13 -0.79260 0.00976 0.00000 0.04814 0.04837 -0.74423 D14 -2.95026 0.00651 0.00000 0.03937 0.03953 -2.91072 D15 1.30014 0.00743 0.00000 0.04503 0.04515 1.34528 D16 3.08140 -0.00109 0.00000 -0.02197 -0.02198 3.05943 D17 0.92375 -0.00434 0.00000 -0.03074 -0.03081 0.89294 D18 -1.10904 -0.00343 0.00000 -0.02508 -0.02520 -1.13424 D19 2.95054 -0.00651 0.00000 -0.03938 -0.03954 2.91100 D20 -1.29983 -0.00743 0.00000 -0.04504 -0.04516 -1.34499 D21 0.79292 -0.00977 0.00000 -0.04816 -0.04839 0.74453 D22 -0.92354 0.00434 0.00000 0.03073 0.03081 -0.89273 D23 1.10927 0.00342 0.00000 0.02507 0.02519 1.13447 D24 -3.08116 0.00109 0.00000 0.02196 0.02196 -3.05919 D25 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00006 D26 -2.58663 0.00044 0.00000 -0.01045 -0.01074 -2.59738 D27 2.58676 -0.00045 0.00000 0.01041 0.01071 2.59747 D28 0.00019 -0.00001 0.00000 -0.00004 -0.00004 0.00015 D29 2.37247 0.01101 0.00000 0.06286 0.06273 2.43520 D30 -0.46233 -0.00576 0.00000 -0.01233 -0.01253 -0.47487 D31 -0.17136 0.00733 0.00000 0.03158 0.03169 -0.13966 D32 -3.00616 -0.00944 0.00000 -0.04360 -0.04357 -3.04973 D33 0.17105 -0.00731 0.00000 -0.03151 -0.03163 0.13942 D34 3.00608 0.00945 0.00000 0.04362 0.04359 3.04967 D35 -2.37249 -0.01101 0.00000 -0.06286 -0.06273 -2.43522 D36 0.46254 0.00575 0.00000 0.01228 0.01249 0.47502 D37 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D38 2.15643 0.00294 0.00000 0.01154 0.01155 2.16798 D39 -2.07114 0.00214 0.00000 0.00495 0.00502 -2.06612 D40 -2.15675 -0.00294 0.00000 -0.01154 -0.01155 -2.16830 D41 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D42 2.05548 -0.00081 0.00000 -0.00659 -0.00654 2.04894 D43 2.07083 -0.00214 0.00000 -0.00495 -0.00502 2.06581 D44 -2.05574 0.00080 0.00000 0.00658 0.00652 -2.04922 D45 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D46 -0.27910 0.01227 0.00000 0.05179 0.05185 -0.22725 D47 3.10262 -0.00247 0.00000 -0.00737 -0.00731 3.09531 D48 0.27921 -0.01228 0.00000 -0.05182 -0.05187 0.22734 D49 -3.10269 0.00248 0.00000 0.00739 0.00732 -3.09536 Item Value Threshold Converged? Maximum Force 0.052772 0.000450 NO RMS Force 0.008676 0.000300 NO Maximum Displacement 0.129225 0.001800 NO RMS Displacement 0.031089 0.001200 NO Predicted change in Energy=-1.633117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204665 0.696120 -0.700429 2 1 0 -2.900006 1.282521 -1.314696 3 6 0 -2.204478 -0.696530 -0.700450 4 1 0 -2.899691 -1.283082 -1.314721 5 6 0 -1.202772 -1.328773 0.062702 6 1 0 -1.127796 -2.432163 0.008040 7 6 0 -1.203096 1.328568 0.062722 8 1 0 -1.128357 2.431975 0.008052 9 6 0 0.489889 -0.711644 -1.265665 10 1 0 0.325389 -1.268935 -2.202390 11 6 0 0.489696 0.711827 -1.265565 12 1 0 0.325094 1.269157 -2.202247 13 6 0 -0.970891 0.762524 1.429540 14 1 0 -0.015856 1.157344 1.866585 15 1 0 -1.807581 1.132407 2.083396 16 6 0 -0.970566 -0.762672 1.429502 17 1 0 -0.015301 -1.157103 1.866394 18 1 0 -1.807008 -1.132951 2.083454 19 6 0 1.400274 1.141568 -0.223354 20 6 0 1.400402 -1.141348 -0.223414 21 8 0 2.075163 0.000133 0.264933 22 8 0 1.835169 2.218591 0.154202 23 8 0 1.835448 -2.218347 0.154042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097584 0.000000 3 C 1.392650 2.185795 0.000000 4 H 2.185786 2.565604 1.097585 0.000000 5 C 2.384607 3.405391 1.409095 2.186073 0.000000 6 H 3.383449 4.323105 2.161857 2.491926 1.107284 7 C 1.409088 2.186071 2.384580 3.405364 2.657341 8 H 2.161846 2.491916 3.383424 4.323078 3.761881 9 C 3.092234 3.933255 2.753055 3.437761 2.238416 10 H 3.538149 4.207268 2.997282 3.345041 2.733038 11 C 2.753036 3.437759 3.092152 3.933196 2.965264 12 H 2.997251 3.345026 3.538087 4.207240 3.770094 13 C 2.462392 3.394512 2.861370 3.928835 2.509091 14 H 3.404874 4.295874 3.849232 4.938916 3.292953 15 H 2.845646 3.572528 3.354451 4.309813 3.241359 16 C 2.861412 3.928890 2.462440 3.394571 1.497509 17 H 3.849198 4.938888 3.404895 4.295936 2.166301 18 H 3.354643 4.310054 2.845798 3.572686 2.118227 19 C 3.663551 4.438840 4.074367 5.055661 3.600036 20 C 4.074351 5.055646 3.663412 4.438675 2.625548 21 O 4.442212 5.375133 4.442143 5.375046 3.542844 22 O 4.400974 5.045372 5.054415 6.069461 4.671322 23 O 5.054379 6.069415 4.400806 5.045149 3.167091 6 7 8 9 10 6 H 0.000000 7 C 3.761883 0.000000 8 H 4.864138 1.107285 0.000000 9 C 2.683173 2.965347 3.758114 0.000000 10 H 2.889784 3.770150 4.549304 1.102310 0.000000 11 C 3.758062 2.238362 2.683115 1.423471 2.197284 12 H 4.549290 2.732944 2.889652 2.197253 2.538093 13 C 3.500187 1.497503 2.198293 3.401644 4.358680 14 H 4.192274 2.166281 2.513262 3.682375 4.749720 15 H 4.180355 2.118255 2.541118 4.460393 5.355742 16 C 2.198289 2.509072 3.500169 3.065854 3.889273 17 H 2.513344 3.292817 4.192112 3.203661 4.084554 18 H 2.540988 3.241472 4.180497 4.082871 4.788953 19 C 4.383632 2.625708 2.848275 2.312922 3.298861 20 C 2.848080 3.600079 4.383701 1.449126 2.255721 21 O 4.030013 3.542967 4.030184 2.315696 3.280233 22 O 5.516343 3.167264 2.974790 3.523078 4.471667 23 O 2.974534 4.671370 5.516425 2.469058 2.955408 11 12 13 14 15 11 C 0.000000 12 H 1.102309 0.000000 13 C 3.065857 3.889233 0.000000 14 H 3.203815 4.084623 1.122044 0.000000 15 H 4.082881 4.788919 1.124452 1.804968 0.000000 16 C 3.401456 4.358517 1.525196 2.188372 2.172440 17 H 3.681995 4.749363 2.188369 2.314447 2.915684 18 H 4.460267 5.355672 2.172445 2.915598 2.265358 19 C 1.449149 2.255728 2.915160 2.524583 3.951141 20 C 2.312947 3.298879 3.461217 3.414363 4.558782 21 O 2.315737 3.280266 3.349029 2.876941 4.434474 22 O 2.469083 2.955436 3.408899 2.735835 4.262771 23 O 3.523103 4.471684 4.288127 4.213719 5.312403 16 17 18 19 20 16 C 0.000000 17 H 1.122043 0.000000 18 H 1.124453 1.804968 0.000000 19 C 3.461061 3.413911 4.558668 0.000000 20 C 2.914965 2.524235 3.950847 2.282916 0.000000 21 O 3.348815 2.876441 4.434202 1.413073 1.413069 22 O 4.287945 4.213212 5.312278 1.221336 3.408931 23 O 3.408740 2.735628 4.262418 3.408934 1.221337 21 22 23 21 O 0.000000 22 O 2.234148 0.000000 23 O 2.234147 4.436938 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 -2.246516 0.696212 -0.708573 2 1 0 -2.931099 1.282624 -1.334799 3 6 0 -2.246406 -0.696438 -0.708530 4 1 0 -2.930925 -1.282980 -1.334706 5 6 0 -1.258082 -1.328701 0.071858 6 1 0 -1.182233 -2.432098 0.018549 7 6 0 -1.258260 1.328640 0.071757 8 1 0 -1.182526 2.432041 0.018338 9 6 0 0.457332 -0.711723 -1.227065 10 1 0 0.309025 -1.269047 -2.166471 11 6 0 0.457215 0.711748 -1.227031 12 1 0 0.308867 1.269045 -2.166444 13 6 0 -1.049758 0.762645 1.442410 14 1 0 -0.102402 1.157433 1.895888 15 1 0 -1.897610 1.132602 2.081683 16 6 0 -1.049517 -0.762551 1.442445 17 1 0 -0.101972 -1.157015 1.895808 18 1 0 -1.897163 -1.132756 2.081850 19 6 0 1.349657 1.141486 -0.169248 20 6 0 1.349661 -1.141430 -0.169206 21 8 0 2.015939 0.000036 0.330687 22 8 0 1.778017 2.218503 0.215725 23 8 0 1.778055 -2.218436 0.215764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925337 0.9049152 0.7020106 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.1972939768 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= 13.361946 Diff= 0.903D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 0.386775 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -0.507596 Diff=-0.894D+00 RMSDP= 0.246D-02. It= 4 PL= 0.304D-02 DiagD=F ESCF= -0.648783 Diff=-0.141D+00 RMSDP= 0.364D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -0.609776 Diff= 0.390D-01 RMSDP= 0.196D-03. It= 6 PL= 0.622D-03 DiagD=F ESCF= -0.610514 Diff=-0.738D-03 RMSDP= 0.258D-03. It= 7 PL= 0.225D-03 DiagD=F ESCF= -0.611319 Diff=-0.805D-03 RMSDP= 0.629D-04. It= 8 PL= 0.119D-03 DiagD=F ESCF= -0.611044 Diff= 0.275D-03 RMSDP= 0.480D-04. 3-point extrapolation. It= 9 PL= 0.980D-04 DiagD=F ESCF= -0.611080 Diff=-0.357D-04 RMSDP= 0.133D-03. It= 10 PL= 0.400D-03 DiagD=F ESCF= -0.611093 Diff=-0.137D-04 RMSDP= 0.543D-04. It= 11 PL= 0.107D-03 DiagD=F ESCF= -0.611065 Diff= 0.279D-04 RMSDP= 0.417D-04. It= 12 PL= 0.804D-04 DiagD=F ESCF= -0.611092 Diff=-0.268D-04 RMSDP= 0.135D-03. It= 13 PL= 0.773D-05 DiagD=F ESCF= -0.611252 Diff=-0.159D-03 RMSDP= 0.126D-05. It= 14 PL= 0.993D-05 DiagD=F ESCF= -0.611131 Diff= 0.121D-03 RMSDP= 0.843D-06. It= 15 PL= 0.357D-05 DiagD=F ESCF= -0.611131 Diff=-0.117D-07 RMSDP= 0.717D-06. It= 16 PL= 0.119D-05 DiagD=F ESCF= -0.611131 Diff=-0.686D-08 RMSDP= 0.226D-06. It= 17 PL= 0.660D-06 DiagD=F ESCF= -0.611131 Diff= 0.122D-08 RMSDP= 0.169D-06. 3-point extrapolation. It= 18 PL= 0.425D-06 DiagD=F ESCF= -0.611131 Diff=-0.404D-09 RMSDP= 0.365D-06. It= 19 PL= 0.144D-05 DiagD=F ESCF= -0.611131 Diff=-0.384D-09 RMSDP= 0.204D-06. It= 20 PL= 0.492D-06 DiagD=F ESCF= -0.611131 Diff= 0.619D-09 RMSDP= 0.153D-06. It= 21 PL= 0.320D-06 DiagD=F ESCF= -0.611131 Diff=-0.357D-09 RMSDP= 0.348D-06. It= 22 PL= 0.704D-07 DiagD=F ESCF= -0.611131 Diff=-0.118D-08 RMSDP= 0.351D-07. Energy= -0.022459073204 NIter= 23. Dipole moment= -2.173552 -0.000039 -0.796240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008458619 0.001273718 0.002264641 2 1 0.002634477 -0.000920916 -0.004069906 3 6 0.008456527 -0.001281140 0.002276921 4 1 0.002635333 0.000920506 -0.004069606 5 6 -0.022687366 -0.008618325 -0.001953283 6 1 0.007680603 0.003177618 -0.003824371 7 6 -0.022684971 0.008624745 -0.001950367 8 1 0.007681734 -0.003176273 -0.003822748 9 6 -0.031982404 0.015478341 -0.013030465 10 1 -0.006445672 -0.004219478 0.011622553 11 6 -0.031942547 -0.015482478 -0.013028848 12 1 -0.006446819 0.004220654 0.011621638 13 6 0.011019356 -0.004980079 -0.007265247 14 1 0.000836161 -0.000394964 -0.000556263 15 1 0.000109243 0.001020668 0.000036678 16 6 0.011004906 0.004978747 -0.007269216 17 1 0.000835302 0.000393563 -0.000556007 18 1 0.000110333 -0.001018775 0.000039237 19 6 0.035727200 0.010325288 -0.002178024 20 6 0.035755575 -0.010321922 -0.002190845 21 8 -0.005587675 0.000004197 0.022806803 22 8 -0.002583148 0.002673461 0.007545349 23 8 -0.002584767 -0.002677154 0.007551374 ------------------------------------------------------------------- Cartesian Forces: Max 0.035755575 RMS 0.011217253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030147265 RMS 0.005559338 Search for a saddle point. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03561 -0.00300 0.00245 0.00695 0.00761 Eigenvalues --- 0.01273 0.01413 0.01693 0.01979 0.02545 Eigenvalues --- 0.02594 0.02651 0.02704 0.02922 0.03558 Eigenvalues --- 0.03806 0.04060 0.04535 0.04635 0.05010 Eigenvalues --- 0.06299 0.06633 0.07274 0.07951 0.07985 Eigenvalues --- 0.08109 0.08237 0.08935 0.09391 0.10134 Eigenvalues --- 0.10386 0.12959 0.13375 0.13997 0.17026 Eigenvalues --- 0.17312 0.17889 0.20902 0.24088 0.25813 Eigenvalues --- 0.28268 0.28417 0.29474 0.31444 0.31807 Eigenvalues --- 0.32192 0.32322 0.33253 0.33985 0.35377 Eigenvalues --- 0.36454 0.36627 0.37258 0.38510 0.40485 Eigenvalues --- 0.45534 0.45933 0.54465 0.74271 0.76627 Eigenvalues --- 0.90062 1.24630 1.262951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00098 0.06279 -0.07813 0.00098 -0.07808 R6 R7 R8 R9 R10 1 -0.01870 0.42279 0.32068 -0.00955 0.03905 R11 R12 R13 R14 R15 1 0.23756 -0.01871 0.42283 0.32068 -0.00956 R16 R17 R18 R19 R20 1 0.03910 0.23762 -0.03053 -0.08441 0.03459 R21 R22 R23 R24 R25 1 -0.03054 0.03457 0.00109 0.00036 0.00232 R26 R27 R28 R29 R30 1 0.01176 0.00108 0.00036 0.01179 0.00684 R31 R32 R33 A1 A2 1 0.00109 0.00686 0.00109 -0.02097 0.01585 A3 A4 A5 A6 A7 1 0.00236 -0.02097 0.00236 0.01585 0.02093 A8 A9 A10 A11 A12 1 0.04870 0.01893 0.02093 0.04872 0.01893 A13 A14 A15 A16 A17 1 0.03905 0.05557 0.01069 0.03905 0.01069 A18 A19 A20 A21 A22 1 0.05560 0.00077 -0.00672 0.00169 0.00169 A23 A24 A25 A26 A27 1 -0.00083 0.00329 0.00169 0.00077 -0.00673 A28 A29 A30 A31 A32 1 -0.00083 0.00329 0.00169 -0.00824 0.00857 A33 A34 A35 A36 A37 1 0.00545 -0.00825 0.00858 0.00545 -0.01210 D1 D2 D3 D4 D5 1 -0.00001 -0.04234 0.04232 -0.00001 -0.02543 D6 D7 D8 D9 D10 1 0.10765 -0.06876 0.06432 0.06875 -0.06432 D11 D12 D13 D14 D15 1 0.02542 -0.10764 0.06059 0.05985 0.06128 D16 D17 D18 D19 D20 1 -0.06782 -0.06856 -0.06713 -0.05984 -0.06127 D21 D22 D23 D24 D25 1 -0.06058 0.06858 0.06715 0.06785 -0.00001 D26 D27 D28 D29 D30 1 -0.18722 0.18721 0.00000 0.17081 0.13773 D31 D32 D33 D34 D35 1 -0.01709 -0.05018 0.01708 0.05016 -0.17079 D36 D37 D38 D39 D40 1 -0.13771 0.00000 0.00162 0.00518 -0.00162 D41 D42 D43 D44 D45 1 0.00000 0.00356 -0.00518 -0.00356 0.00001 D46 D47 D48 D49 1 -0.02545 -0.05223 0.02545 0.05224 RFO step: Lambda0=1.325710145D-05 Lambda=-2.78073354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02930205 RMS(Int)= 0.00064518 Iteration 2 RMS(Cart)= 0.00073816 RMS(Int)= 0.00027669 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00027669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 0.00012 0.00000 0.00086 0.00086 2.07500 R2 2.63173 0.00464 0.00000 0.01106 0.01106 2.64279 R3 2.66279 -0.00498 0.00000 -0.01761 -0.01761 2.64518 R4 2.07413 0.00012 0.00000 0.00086 0.00086 2.07500 R5 2.66280 -0.00499 0.00000 -0.01763 -0.01763 2.64517 R6 2.09246 0.00005 0.00000 -0.00277 -0.00278 2.08968 R7 4.22999 -0.00641 0.00000 -0.00884 -0.00864 4.22135 R8 5.16469 -0.01013 0.00000 -0.09732 -0.09745 5.06724 R9 2.82988 -0.00174 0.00000 -0.00566 -0.00568 2.82420 R10 4.96157 0.00636 0.00000 0.07111 0.07103 5.03260 R11 5.07046 -0.00436 0.00000 -0.03074 -0.03073 5.03973 R12 2.09247 0.00005 0.00000 -0.00277 -0.00278 2.08968 R13 4.22989 -0.00641 0.00000 -0.00883 -0.00863 4.22126 R14 5.16452 -0.01013 0.00000 -0.09730 -0.09744 5.06707 R15 2.82987 -0.00174 0.00000 -0.00566 -0.00568 2.82419 R16 4.96187 0.00636 0.00000 0.07108 0.07100 5.03287 R17 5.07035 -0.00437 0.00000 -0.03075 -0.03073 5.03962 R18 2.08306 -0.00060 0.00000 -0.00587 -0.00579 2.07727 R19 2.68997 -0.00597 0.00000 -0.02221 -0.02212 2.66785 R20 2.73845 0.03015 0.00000 0.03038 0.03043 2.76888 R21 2.08306 -0.00060 0.00000 -0.00587 -0.00579 2.07727 R22 2.73849 0.03013 0.00000 0.03036 0.03042 2.76891 R23 2.12036 0.00003 0.00000 0.00035 0.00035 2.12071 R24 2.12491 0.00028 0.00000 0.00166 0.00166 2.12657 R25 2.88220 0.00115 0.00000 -0.00129 -0.00135 2.88085 R26 4.77077 -0.00215 0.00000 -0.02889 -0.02889 4.74188 R27 2.12035 0.00003 0.00000 0.00036 0.00036 2.12071 R28 2.12491 0.00028 0.00000 0.00166 0.00166 2.12657 R29 4.77011 -0.00215 0.00000 -0.02884 -0.02884 4.74128 R30 2.67032 0.00532 0.00000 -0.00080 -0.00083 2.66949 R31 2.30799 0.00377 0.00000 -0.00069 -0.00069 2.30730 R32 2.67031 0.00532 0.00000 -0.00080 -0.00082 2.66949 R33 2.30799 0.00377 0.00000 -0.00069 -0.00069 2.30730 A1 2.13453 -0.00149 0.00000 -0.01176 -0.01172 2.12281 A2 2.11018 0.00023 0.00000 0.00250 0.00253 2.11271 A3 2.03616 0.00122 0.00000 0.00786 0.00757 2.04373 A4 2.13451 -0.00149 0.00000 -0.01176 -0.01172 2.12279 A5 2.03619 0.00122 0.00000 0.00785 0.00757 2.04376 A6 2.11017 0.00023 0.00000 0.00250 0.00253 2.11271 A7 2.05840 0.00128 0.00000 0.01482 0.01394 2.07234 A8 2.02076 0.00370 0.00000 0.02224 0.02117 2.04193 A9 1.99463 0.00114 0.00000 0.00948 0.00853 2.00316 A10 2.05839 0.00128 0.00000 0.01483 0.01394 2.07233 A11 2.02071 0.00370 0.00000 0.02224 0.02118 2.04189 A12 1.99464 0.00114 0.00000 0.00949 0.00854 2.00317 A13 2.10088 0.00483 0.00000 0.02825 0.02825 2.12913 A14 2.15921 -0.00288 0.00000 -0.01672 -0.01691 2.14230 A15 1.87189 -0.00114 0.00000 0.00062 0.00056 1.87244 A16 2.10083 0.00482 0.00000 0.02826 0.02826 2.12909 A17 1.87183 -0.00113 0.00000 0.00063 0.00057 1.87241 A18 2.15918 -0.00289 0.00000 -0.01671 -0.01691 2.14228 A19 1.93317 0.00055 0.00000 0.00235 0.00242 1.93559 A20 1.86609 -0.00106 0.00000 -0.00371 -0.00362 1.86247 A21 1.95843 0.00117 0.00000 0.00729 0.00701 1.96545 A22 1.86617 -0.00029 0.00000 -0.00353 -0.00357 1.86259 A23 1.93019 0.00073 0.00000 -0.00072 -0.00064 1.92955 A24 1.90617 -0.00127 0.00000 -0.00240 -0.00236 1.90381 A25 1.95845 0.00117 0.00000 0.00729 0.00701 1.96546 A26 1.93319 0.00054 0.00000 0.00234 0.00241 1.93560 A27 1.86605 -0.00106 0.00000 -0.00370 -0.00361 1.86244 A28 1.93018 0.00073 0.00000 -0.00072 -0.00064 1.92955 A29 1.90617 -0.00127 0.00000 -0.00240 -0.00236 1.90381 A30 1.86617 -0.00029 0.00000 -0.00353 -0.00357 1.86260 A31 1.88502 0.00317 0.00000 0.00589 0.00527 1.89029 A32 2.35686 0.00256 0.00000 0.00288 0.00232 2.35918 A33 2.02132 -0.00347 0.00000 0.00305 0.00248 2.02379 A34 1.88500 0.00317 0.00000 0.00590 0.00528 1.89028 A35 2.35685 0.00256 0.00000 0.00289 0.00232 2.35917 A36 2.02132 -0.00348 0.00000 0.00306 0.00248 2.02380 A37 1.88077 -0.00166 0.00000 0.00023 0.00015 1.88092 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.06905 -0.00062 0.00000 -0.02179 -0.02170 3.04735 D3 -3.06905 0.00062 0.00000 0.02178 0.02170 -3.04736 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 -0.01950 -0.00061 0.00000 0.00059 0.00045 -0.01904 D6 2.43496 0.00854 0.00000 0.07028 0.07050 2.50547 D7 3.05061 -0.00130 0.00000 -0.02151 -0.02174 3.02886 D8 -0.77812 0.00785 0.00000 0.04818 0.04831 -0.72981 D9 -3.05068 0.00130 0.00000 0.02152 0.02176 -3.02892 D10 0.77798 -0.00785 0.00000 -0.04816 -0.04829 0.72969 D11 0.01948 0.00061 0.00000 -0.00059 -0.00045 0.01903 D12 -2.43504 -0.00854 0.00000 -0.07027 -0.07050 -2.50554 D13 -0.74423 0.00746 0.00000 0.04591 0.04606 -0.69817 D14 -2.91072 0.00523 0.00000 0.03974 0.03986 -2.87086 D15 1.34528 0.00590 0.00000 0.04484 0.04491 1.39020 D16 3.05943 -0.00136 0.00000 -0.02308 -0.02310 3.03632 D17 0.89294 -0.00359 0.00000 -0.02925 -0.02930 0.86363 D18 -1.13424 -0.00292 0.00000 -0.02416 -0.02425 -1.15850 D19 2.91100 -0.00524 0.00000 -0.03976 -0.03988 2.87112 D20 -1.34499 -0.00591 0.00000 -0.04485 -0.04493 -1.38992 D21 0.74453 -0.00746 0.00000 -0.04594 -0.04608 0.69845 D22 -0.89273 0.00358 0.00000 0.02925 0.02930 -0.86343 D23 1.13447 0.00292 0.00000 0.02415 0.02424 1.15871 D24 -3.05919 0.00136 0.00000 0.02307 0.02309 -3.03610 D25 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D26 -2.59738 -0.00008 0.00000 -0.01276 -0.01300 -2.61038 D27 2.59747 0.00007 0.00000 0.01272 0.01296 2.61043 D28 0.00015 -0.00001 0.00000 -0.00004 -0.00004 0.00011 D29 2.43520 0.00847 0.00000 0.06125 0.06107 2.49627 D30 -0.47487 -0.00394 0.00000 -0.00686 -0.00707 -0.48194 D31 -0.13966 0.00537 0.00000 0.03024 0.03038 -0.10928 D32 -3.04973 -0.00704 0.00000 -0.03787 -0.03775 -3.08749 D33 0.13942 -0.00536 0.00000 -0.03018 -0.03032 0.10910 D34 3.04967 0.00704 0.00000 0.03789 0.03777 3.08743 D35 -2.43522 -0.00847 0.00000 -0.06124 -0.06106 -2.49628 D36 0.47502 0.00393 0.00000 0.00682 0.00703 0.48205 D37 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D38 2.16798 0.00212 0.00000 0.00786 0.00786 2.17584 D39 -2.06612 0.00143 0.00000 0.00168 0.00173 -2.06440 D40 -2.16830 -0.00212 0.00000 -0.00786 -0.00786 -2.17616 D41 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D42 2.04894 -0.00069 0.00000 -0.00619 -0.00614 2.04280 D43 2.06581 -0.00143 0.00000 -0.00168 -0.00173 2.06408 D44 -2.04922 0.00069 0.00000 0.00617 0.00613 -2.04309 D45 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D46 -0.22725 0.00902 0.00000 0.04974 0.04981 -0.17744 D47 3.09531 -0.00139 0.00000 -0.00339 -0.00337 3.09194 D48 0.22734 -0.00902 0.00000 -0.04977 -0.04983 0.17750 D49 -3.09536 0.00139 0.00000 0.00340 0.00338 -3.09198 Item Value Threshold Converged? Maximum Force 0.030147 0.000450 NO RMS Force 0.005559 0.000300 NO Maximum Displacement 0.119663 0.001800 NO RMS Displacement 0.029019 0.001200 NO Predicted change in Energy=-1.136193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193638 0.699037 -0.713462 2 1 0 -2.862004 1.274766 -1.367309 3 6 0 -2.193454 -0.699465 -0.713471 4 1 0 -2.861694 -1.275348 -1.367314 5 6 0 -1.224618 -1.336970 0.070289 6 1 0 -1.129159 -2.436846 0.007166 7 6 0 -1.224940 1.336759 0.070302 8 1 0 -1.129720 2.436654 0.007161 9 6 0 0.462881 -0.705787 -1.250319 10 1 0 0.262066 -1.288095 -2.160776 11 6 0 0.462718 0.705978 -1.250218 12 1 0 0.261812 1.288334 -2.160623 13 6 0 -0.962386 0.762169 1.424714 14 1 0 -0.000370 1.156382 1.847238 15 1 0 -1.786164 1.129844 2.097450 16 6 0 -0.962071 -0.762311 1.424679 17 1 0 0.000171 -1.156143 1.847043 18 1 0 -1.785600 -1.130362 2.097517 19 6 0 1.414697 1.141279 -0.224942 20 6 0 1.414832 -1.141058 -0.225024 21 8 0 2.079607 0.000131 0.276268 22 8 0 1.837606 2.219248 0.162225 23 8 0 1.837889 -2.219009 0.162036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098041 0.000000 3 C 1.398503 2.184503 0.000000 4 H 2.184495 2.550114 1.098042 0.000000 5 C 2.387172 3.401307 1.399763 2.179568 0.000000 6 H 3.389127 4.320647 2.161141 2.497989 1.105813 7 C 1.399767 2.179574 2.387159 3.401294 2.673729 8 H 2.161141 2.497991 3.389113 4.320633 3.775345 9 C 3.052678 3.871839 2.710049 3.375039 2.233842 10 H 3.474751 4.117968 2.910456 3.222983 2.681468 11 C 2.710051 3.375056 3.052641 3.871831 2.960486 12 H 2.910460 3.223004 3.474756 4.118020 3.752155 13 C 2.468150 3.415655 2.867707 3.943890 2.511896 14 H 3.402466 4.305378 3.848509 4.943059 3.297444 15 H 2.872778 3.630838 3.378392 4.352735 3.241896 16 C 2.867741 3.943935 2.468185 3.415698 1.494502 17 H 3.848464 4.943017 3.402466 4.305412 2.165563 18 H 3.378579 4.352965 2.872920 3.630985 2.113537 19 C 3.668011 4.428655 4.079921 5.043076 3.632474 20 C 4.079899 5.043049 3.667876 4.428491 2.663135 21 O 4.441695 5.361488 4.441629 5.361405 3.570458 22 O 4.396452 5.031685 5.053234 6.052694 4.693864 23 O 5.053186 6.052631 4.396277 5.031449 3.188316 6 7 8 9 10 6 H 0.000000 7 C 3.775347 0.000000 8 H 4.873499 1.105813 0.000000 9 C 2.666912 2.960536 3.740665 0.000000 10 H 2.820480 3.752166 4.528882 1.099246 0.000000 11 C 3.740645 2.233796 2.666852 1.411765 2.201296 12 H 4.528915 2.681380 2.820335 2.201273 2.576429 13 C 3.502992 1.494497 2.200308 3.367801 4.307970 14 H 4.191815 2.165551 2.510062 3.643780 4.701970 15 H 4.185955 2.113555 2.551074 4.431174 5.307934 16 C 2.200301 2.511878 3.502976 3.031385 3.824977 17 H 2.510126 3.297312 4.191659 3.163949 4.018534 18 H 2.550957 3.242009 4.186092 4.055112 4.727671 19 C 4.396368 2.663280 2.864598 2.317111 3.313287 20 C 2.864414 3.632518 4.396439 1.465230 2.257792 21 O 4.038248 3.570578 4.038421 2.332936 3.301843 22 O 5.523128 3.188483 2.979318 3.527178 4.492228 23 O 2.979062 4.693913 5.523213 2.485001 2.957241 11 12 13 14 15 11 C 0.000000 12 H 1.099245 0.000000 13 C 3.031393 3.824939 0.000000 14 H 3.164103 4.018595 1.122232 0.000000 15 H 4.055122 4.727633 1.125330 1.803433 0.000000 16 C 3.367636 4.307833 1.524481 2.187421 2.170715 17 H 3.643415 4.701629 2.187418 2.312525 2.911946 18 H 4.431072 5.307894 2.170718 2.911852 2.260206 19 C 1.465245 2.257793 2.918152 2.509297 3.954636 20 C 2.317129 3.313299 3.463390 3.402249 4.560401 21 O 2.332962 3.301861 3.339663 2.851520 4.420084 22 O 2.485015 2.957254 3.399546 2.710555 4.250130 23 O 3.527195 4.492240 4.280574 4.196709 5.300415 16 17 18 19 20 16 C 0.000000 17 H 1.122232 0.000000 18 H 1.125331 1.803435 0.000000 19 C 3.463226 3.401787 4.560270 0.000000 20 C 2.917985 2.508975 3.954374 2.282337 0.000000 21 O 3.339457 2.851028 4.419817 1.412635 1.412633 22 O 4.280383 4.196194 5.300270 1.220970 3.408864 23 O 3.399413 2.710377 4.249813 3.408867 1.220971 21 22 23 21 O 0.000000 22 O 2.235185 0.000000 23 O 2.235186 4.438257 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 -2.242885 0.699139 -0.696850 2 1 0 -2.907773 1.274874 -1.354228 3 6 0 -2.242786 -0.699364 -0.696787 4 1 0 -2.907618 -1.275240 -1.354100 5 6 0 -1.278118 -1.336887 0.092083 6 1 0 -1.182396 -2.436771 0.029518 7 6 0 -1.278277 1.336842 0.091956 8 1 0 -1.182660 2.436728 0.029261 9 6 0 0.416331 -0.705875 -1.219677 10 1 0 0.220265 -1.288217 -2.131147 11 6 0 0.416253 0.705890 -1.219650 12 1 0 0.220166 1.288212 -2.131128 13 6 0 -1.022874 0.762307 1.447759 14 1 0 -0.063066 1.156483 1.875308 15 1 0 -1.850152 1.130066 2.116140 16 6 0 -1.022652 -0.762174 1.447803 17 1 0 -0.062666 -1.156042 1.875235 18 1 0 -1.849725 -1.130140 2.116326 19 6 0 1.362861 1.141187 -0.189411 20 6 0 1.362858 -1.141150 -0.189375 21 8 0 2.025061 0.000025 0.315342 22 8 0 1.783797 2.219151 0.199916 23 8 0 1.783811 -2.219106 0.199956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1926917 0.9059449 0.7014514 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.3194288629 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= 13.021717 Diff= 0.869D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 0.071793 Diff=-0.129D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -0.820661 Diff=-0.892D+00 RMSDP= 0.245D-02. It= 4 PL= 0.304D-02 DiagD=F ESCF= -0.961108 Diff=-0.140D+00 RMSDP= 0.362D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= -0.922313 Diff= 0.388D-01 RMSDP= 0.196D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -0.923053 Diff=-0.739D-03 RMSDP= 0.259D-03. It= 7 PL= 0.220D-03 DiagD=F ESCF= -0.923863 Diff=-0.811D-03 RMSDP= 0.619D-04. It= 8 PL= 0.118D-03 DiagD=F ESCF= -0.923583 Diff= 0.280D-03 RMSDP= 0.469D-04. 3-point extrapolation. It= 9 PL= 0.960D-04 DiagD=F ESCF= -0.923617 Diff=-0.342D-04 RMSDP= 0.128D-03. It= 10 PL= 0.391D-03 DiagD=F ESCF= -0.923631 Diff=-0.135D-04 RMSDP= 0.533D-04. It= 11 PL= 0.106D-03 DiagD=F ESCF= -0.923603 Diff= 0.273D-04 RMSDP= 0.406D-04. It= 12 PL= 0.785D-04 DiagD=F ESCF= -0.923629 Diff=-0.256D-04 RMSDP= 0.128D-03. It= 13 PL= 0.685D-05 DiagD=F ESCF= -0.923773 Diff=-0.144D-03 RMSDP= 0.118D-05. It= 14 PL= 0.903D-05 DiagD=F ESCF= -0.923664 Diff= 0.109D-03 RMSDP= 0.782D-06. It= 15 PL= 0.329D-05 DiagD=F ESCF= -0.923664 Diff=-0.980D-08 RMSDP= 0.597D-06. It= 16 PL= 0.111D-05 DiagD=F ESCF= -0.923664 Diff=-0.493D-08 RMSDP= 0.172D-06. It= 17 PL= 0.641D-06 DiagD=F ESCF= -0.923664 Diff= 0.997D-09 RMSDP= 0.125D-06. It= 18 PL= 0.406D-06 DiagD=F ESCF= -0.923664 Diff=-0.164D-09 RMSDP= 0.253D-06. It= 19 PL= 0.594D-07 DiagD=F ESCF= -0.923664 Diff=-0.686D-09 RMSDP= 0.310D-07. Energy= -0.033944696412 NIter= 20. Dipole moment= -2.099862 -0.000027 -0.791466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005135830 0.000029643 0.001281161 2 1 0.002389773 -0.000816106 -0.003340318 3 6 0.005127821 -0.000030417 0.001285525 4 1 0.002390044 0.000816018 -0.003340249 5 6 -0.019244939 -0.007854098 -0.000050377 6 1 0.006257488 0.002456933 -0.002983738 7 6 -0.019250255 0.007854459 -0.000053054 8 1 0.006257809 -0.002455997 -0.002982212 9 6 -0.016664009 0.007656888 -0.006361482 10 1 -0.005837848 -0.003414340 0.009495485 11 6 -0.016638989 -0.007659824 -0.006365178 12 1 -0.005838740 0.003414587 0.009494799 13 6 0.008451408 -0.004010428 -0.005394970 14 1 0.000886139 -0.000355110 -0.000772002 15 1 0.000227496 0.000815203 0.000155642 16 6 0.008440543 0.004009207 -0.005396886 17 1 0.000884882 0.000354131 -0.000771065 18 1 0.000228461 -0.000813725 0.000157372 19 6 0.023268906 0.005844803 -0.004375171 20 6 0.023288879 -0.005841667 -0.004387969 21 8 -0.005876572 0.000001901 0.015264158 22 8 -0.001941433 0.001259487 0.004718232 23 8 -0.001942695 -0.001261546 0.004722297 ------------------------------------------------------------------- Cartesian Forces: Max 0.023288879 RMS 0.007459100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015456929 RMS 0.003489394 Search for a saddle point. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03616 -0.00300 0.00245 0.00695 0.00761 Eigenvalues --- 0.01273 0.01401 0.01687 0.01972 0.02407 Eigenvalues --- 0.02555 0.02585 0.02701 0.02787 0.03540 Eigenvalues --- 0.03796 0.04061 0.04510 0.04624 0.04986 Eigenvalues --- 0.06195 0.06595 0.07179 0.07940 0.07941 Eigenvalues --- 0.08062 0.08194 0.08922 0.09281 0.10103 Eigenvalues --- 0.10357 0.12905 0.13309 0.13706 0.17002 Eigenvalues --- 0.17257 0.17493 0.20831 0.24013 0.25745 Eigenvalues --- 0.28139 0.28383 0.29443 0.31404 0.31765 Eigenvalues --- 0.32187 0.32322 0.33157 0.33976 0.35244 Eigenvalues --- 0.36451 0.36610 0.37210 0.38482 0.40456 Eigenvalues --- 0.45438 0.45889 0.54395 0.74203 0.76584 Eigenvalues --- 0.90087 1.24614 1.262951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00106 0.06391 -0.07855 0.00106 -0.07850 R6 R7 R8 R9 R10 1 -0.01873 0.42173 0.30300 -0.01007 0.05294 R11 R12 R13 R14 R15 1 0.23079 -0.01874 0.42177 0.30300 -0.01007 R16 R17 R18 R19 R20 1 0.05298 0.23085 -0.03166 -0.08283 0.03621 R21 R22 R23 R24 R25 1 -0.03166 0.03618 0.00117 0.00052 0.00205 R26 R27 R28 R29 R30 1 0.00626 0.00117 0.00052 0.00629 0.00620 R31 R32 R33 A1 A2 1 0.00102 0.00622 0.00102 -0.02241 0.01564 A3 A4 A5 A6 A7 1 0.00290 -0.02240 0.00290 0.01564 0.01949 A8 A9 A10 A11 A12 1 0.04785 0.01633 0.01949 0.04788 0.01633 A13 A14 A15 A16 A17 1 0.04187 0.05124 0.01041 0.04186 0.01041 A18 A19 A20 A21 A22 1 0.05127 0.00077 -0.00663 0.00225 0.00114 A23 A24 A25 A26 A27 1 -0.00080 0.00309 0.00225 0.00077 -0.00663 A28 A29 A30 A31 A32 1 -0.00080 0.00309 0.00115 -0.00732 0.00776 A33 A34 A35 A36 A37 1 0.00464 -0.00733 0.00778 0.00463 -0.01036 D1 D2 D3 D4 D5 1 -0.00001 -0.04536 0.04534 -0.00001 -0.02571 D6 D7 D8 D9 D10 1 0.11904 -0.07295 0.07180 0.07295 -0.07179 D11 D12 D13 D14 D15 1 0.02570 -0.11904 0.06784 0.06662 0.06863 D16 D17 D18 D19 D20 1 -0.07175 -0.07296 -0.07095 -0.06661 -0.06863 D21 D22 D23 D24 D25 1 -0.06783 0.07299 0.07097 0.07177 -0.00001 D26 D27 D28 D29 D30 1 -0.19367 0.19366 0.00000 0.17903 0.13750 D31 D32 D33 D34 D35 1 -0.01279 -0.05432 0.01279 0.05431 -0.17901 D36 D37 D38 D39 D40 1 -0.13749 0.00000 0.00207 0.00485 -0.00207 D41 D42 D43 D44 D45 1 0.00000 0.00278 -0.00484 -0.00277 0.00001 D46 D47 D48 D49 1 -0.01908 -0.05217 0.01907 0.05218 RFO step: Lambda0=1.041281215D-04 Lambda=-1.88775539D-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)= 0.02905339 RMS(Int)= 0.00053384 Iteration 2 RMS(Cart)= 0.00064185 RMS(Int)= 0.00020241 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07500 0.00011 0.00000 0.00065 0.00065 2.07564 R2 2.64279 0.00297 0.00000 0.00544 0.00541 2.64820 R3 2.64518 -0.00234 0.00000 -0.00748 -0.00749 2.63769 R4 2.07500 0.00011 0.00000 0.00065 0.00065 2.07565 R5 2.64517 -0.00234 0.00000 -0.00746 -0.00747 2.63769 R6 2.08968 0.00003 0.00000 -0.00218 -0.00221 2.08747 R7 4.22135 -0.00317 0.00000 -0.02475 -0.02445 4.19690 R8 5.06724 -0.00808 0.00000 -0.11962 -0.11984 4.94740 R9 2.82420 -0.00080 0.00000 -0.00410 -0.00413 2.82007 R10 5.03260 0.00584 0.00000 0.07885 0.07871 5.11131 R11 5.03973 -0.00311 0.00000 -0.04407 -0.04403 4.99571 R12 2.08968 0.00003 0.00000 -0.00218 -0.00221 2.08747 R13 4.22126 -0.00317 0.00000 -0.02473 -0.02443 4.19684 R14 5.06707 -0.00808 0.00000 -0.11959 -0.11981 4.94727 R15 2.82419 -0.00080 0.00000 -0.00410 -0.00412 2.82007 R16 5.03287 0.00584 0.00000 0.07881 0.07867 5.11154 R17 5.03962 -0.00311 0.00000 -0.04406 -0.04402 4.99560 R18 2.07727 -0.00032 0.00000 -0.00496 -0.00485 2.07243 R19 2.66785 -0.00170 0.00000 -0.00264 -0.00250 2.66535 R20 2.76888 0.01546 0.00000 0.01899 0.01908 2.78797 R21 2.07727 -0.00031 0.00000 -0.00496 -0.00485 2.07243 R22 2.76891 0.01545 0.00000 0.01898 0.01907 2.78798 R23 2.12071 0.00000 0.00000 0.00049 0.00049 2.12120 R24 2.12657 0.00019 0.00000 0.00116 0.00116 2.12773 R25 2.88085 0.00073 0.00000 -0.00147 -0.00154 2.87931 R26 4.74188 -0.00204 0.00000 -0.03366 -0.03366 4.70822 R27 2.12071 0.00000 0.00000 0.00049 0.00049 2.12121 R28 2.12657 0.00019 0.00000 0.00116 0.00116 2.12773 R29 4.74128 -0.00204 0.00000 -0.03361 -0.03361 4.70767 R30 2.66949 0.00288 0.00000 -0.00201 -0.00204 2.66745 R31 2.30730 0.00194 0.00000 -0.00053 -0.00053 2.30677 R32 2.66949 0.00288 0.00000 -0.00201 -0.00204 2.66745 R33 2.30730 0.00194 0.00000 -0.00053 -0.00053 2.30677 A1 2.12281 -0.00112 0.00000 -0.00861 -0.00860 2.11421 A2 2.11271 0.00028 0.00000 0.00039 0.00040 2.11311 A3 2.04373 0.00077 0.00000 0.00653 0.00632 2.05005 A4 2.12279 -0.00112 0.00000 -0.00861 -0.00859 2.11420 A5 2.04376 0.00077 0.00000 0.00652 0.00631 2.05007 A6 2.11271 0.00027 0.00000 0.00038 0.00040 2.11310 A7 2.07234 0.00102 0.00000 0.01234 0.01170 2.08404 A8 2.04193 0.00251 0.00000 0.01611 0.01539 2.05732 A9 2.00316 0.00067 0.00000 0.00695 0.00625 2.00941 A10 2.07233 0.00102 0.00000 0.01235 0.01170 2.08404 A11 2.04189 0.00251 0.00000 0.01612 0.01540 2.05729 A12 2.00317 0.00066 0.00000 0.00695 0.00624 2.00942 A13 2.12913 0.00367 0.00000 0.02433 0.02433 2.15345 A14 2.14230 -0.00205 0.00000 -0.01346 -0.01357 2.12873 A15 1.87244 -0.00072 0.00000 -0.00149 -0.00156 1.87088 A16 2.12909 0.00366 0.00000 0.02434 0.02434 2.15343 A17 1.87241 -0.00071 0.00000 -0.00148 -0.00155 1.87086 A18 2.14228 -0.00205 0.00000 -0.01345 -0.01357 2.12871 A19 1.93559 0.00041 0.00000 0.00006 0.00012 1.93571 A20 1.86247 -0.00070 0.00000 -0.00108 -0.00103 1.86145 A21 1.96545 0.00084 0.00000 0.00652 0.00633 1.97178 A22 1.86259 -0.00027 0.00000 -0.00314 -0.00317 1.85943 A23 1.92955 0.00037 0.00000 -0.00153 -0.00147 1.92808 A24 1.90381 -0.00077 0.00000 -0.00138 -0.00136 1.90245 A25 1.96546 0.00084 0.00000 0.00652 0.00633 1.97179 A26 1.93560 0.00041 0.00000 0.00006 0.00011 1.93571 A27 1.86244 -0.00070 0.00000 -0.00106 -0.00101 1.86143 A28 1.92955 0.00037 0.00000 -0.00153 -0.00147 1.92808 A29 1.90381 -0.00077 0.00000 -0.00139 -0.00136 1.90245 A30 1.86260 -0.00027 0.00000 -0.00314 -0.00317 1.85943 A31 1.89029 0.00166 0.00000 0.00484 0.00438 1.89467 A32 2.35918 0.00135 0.00000 0.00068 0.00032 2.35949 A33 2.02379 -0.00192 0.00000 0.00136 0.00098 2.02477 A34 1.89028 0.00166 0.00000 0.00484 0.00438 1.89466 A35 2.35917 0.00135 0.00000 0.00069 0.00032 2.35949 A36 2.02380 -0.00192 0.00000 0.00136 0.00098 2.02478 A37 1.88092 -0.00060 0.00000 0.00258 0.00246 1.88339 D1 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.04735 -0.00087 0.00000 -0.02022 -0.02019 3.02715 D3 -3.04736 0.00087 0.00000 0.02022 0.02019 -3.02717 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.01904 -0.00041 0.00000 0.00106 0.00095 -0.01810 D6 2.50547 0.00680 0.00000 0.06227 0.06241 2.56788 D7 3.02886 -0.00136 0.00000 -0.01954 -0.01974 3.00912 D8 -0.72981 0.00585 0.00000 0.04166 0.04173 -0.68808 D9 -3.02892 0.00136 0.00000 0.01956 0.01976 -3.00917 D10 0.72969 -0.00585 0.00000 -0.04164 -0.04170 0.68799 D11 0.01903 0.00041 0.00000 -0.00106 -0.00095 0.01809 D12 -2.50554 -0.00680 0.00000 -0.06226 -0.06241 -2.56794 D13 -0.69817 0.00553 0.00000 0.03960 0.03968 -0.65849 D14 -2.87086 0.00410 0.00000 0.03669 0.03676 -2.83410 D15 1.39020 0.00461 0.00000 0.04100 0.04104 1.43124 D16 3.03632 -0.00149 0.00000 -0.02092 -0.02093 3.01539 D17 0.86363 -0.00291 0.00000 -0.02383 -0.02385 0.83978 D18 -1.15850 -0.00240 0.00000 -0.01952 -0.01957 -1.17806 D19 2.87112 -0.00410 0.00000 -0.03670 -0.03677 2.83435 D20 -1.38992 -0.00461 0.00000 -0.04102 -0.04106 -1.43098 D21 0.69845 -0.00553 0.00000 -0.03962 -0.03970 0.65875 D22 -0.86343 0.00291 0.00000 0.02383 0.02385 -0.83958 D23 1.15871 0.00240 0.00000 0.01951 0.01956 1.17827 D24 -3.03610 0.00148 0.00000 0.02091 0.02092 -3.01519 D25 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 D26 -2.61038 -0.00069 0.00000 -0.01064 -0.01073 -2.62111 D27 2.61043 0.00068 0.00000 0.01061 0.01071 2.62114 D28 0.00011 -0.00001 0.00000 -0.00003 -0.00003 0.00007 D29 2.49627 0.00663 0.00000 0.05231 0.05210 2.54837 D30 -0.48194 -0.00214 0.00000 -0.00413 -0.00431 -0.48625 D31 -0.10928 0.00380 0.00000 0.02742 0.02747 -0.08181 D32 -3.08749 -0.00498 0.00000 -0.02903 -0.02894 -3.11642 D33 0.10910 -0.00379 0.00000 -0.02736 -0.02741 0.08169 D34 3.08743 0.00498 0.00000 0.02904 0.02895 3.11638 D35 -2.49628 -0.00663 0.00000 -0.05231 -0.05209 -2.54837 D36 0.48205 0.00214 0.00000 0.00410 0.00428 0.48633 D37 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D38 2.17584 0.00145 0.00000 0.00377 0.00376 2.17960 D39 -2.06440 0.00086 0.00000 -0.00177 -0.00174 -2.06614 D40 -2.17616 -0.00145 0.00000 -0.00375 -0.00375 -2.17991 D41 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D42 2.04280 -0.00058 0.00000 -0.00553 -0.00550 2.03730 D43 2.06408 -0.00086 0.00000 0.00178 0.00175 2.06583 D44 -2.04309 0.00058 0.00000 0.00553 0.00550 -2.03759 D45 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D46 -0.17744 0.00624 0.00000 0.04440 0.04449 -0.13295 D47 3.09194 -0.00089 0.00000 0.00040 0.00047 3.09241 D48 0.17750 -0.00624 0.00000 -0.04442 -0.04451 0.13299 D49 -3.09198 0.00090 0.00000 -0.00039 -0.00046 -3.09243 Item Value Threshold Converged? Maximum Force 0.015457 0.000450 NO RMS Force 0.003489 0.000300 NO Maximum Displacement 0.113557 0.001800 NO RMS Displacement 0.028893 0.001200 NO Predicted change in Energy=-7.733735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.192037 0.700470 -0.727656 2 1 0 -2.835571 1.268324 -1.413114 3 6 0 -2.191864 -0.700897 -0.727661 4 1 0 -2.835276 -1.268899 -1.413112 5 6 0 -1.246533 -1.344438 0.072641 6 1 0 -1.132697 -2.440954 0.002411 7 6 0 -1.246854 1.344216 0.072648 8 1 0 -1.133247 2.440755 0.002409 9 6 0 0.439759 -0.705128 -1.223554 10 1 0 0.201974 -1.308540 -2.107897 11 6 0 0.439612 0.705314 -1.223462 12 1 0 0.201738 1.308767 -2.107753 13 6 0 -0.956991 0.761757 1.415676 14 1 0 0.012964 1.154515 1.821777 15 1 0 -1.766017 1.128197 2.107741 16 6 0 -0.956691 -0.761908 1.415642 17 1 0 0.013481 -1.154296 1.821586 18 1 0 -1.765469 -1.128700 2.107811 19 6 0 1.434011 1.141436 -0.224670 20 6 0 1.434163 -1.141202 -0.224756 21 8 0 2.092450 0.000141 0.281679 22 8 0 1.853625 2.219034 0.166216 23 8 0 1.853931 -2.218776 0.166028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098384 0.000000 3 C 1.401367 2.182209 0.000000 4 H 2.182205 2.537223 1.098384 0.000000 5 C 2.390837 3.399858 1.395808 2.176527 0.000000 6 H 3.394664 4.319981 2.163941 2.505233 1.104644 7 C 1.395803 2.176526 2.390821 3.399843 2.688654 8 H 2.163937 2.505235 3.394650 4.319969 3.787539 9 C 3.024561 3.828607 2.677941 3.328606 2.220905 10 H 3.416500 4.043467 2.829266 3.115956 2.618054 11 C 2.677952 3.328629 3.024552 3.828625 2.953718 12 H 2.829285 3.115991 3.416539 4.043556 3.727077 13 C 2.474462 3.433325 2.873701 3.956457 2.514684 14 H 3.401146 4.311800 3.847525 4.944685 3.300087 15 H 2.898951 3.682390 3.400945 4.391558 3.244290 16 C 2.873735 3.956500 2.474495 3.433362 1.492315 17 H 3.847480 4.944640 3.401144 4.311823 2.163932 18 H 3.401131 4.391782 2.899091 3.682532 2.111340 19 C 3.687231 4.433715 4.098068 5.044692 3.667872 20 C 4.098047 5.044664 3.687120 4.433577 2.704788 21 O 4.457134 5.363394 4.457080 5.363325 3.605606 22 O 4.412757 5.038520 5.068628 6.053572 4.724200 23 O 5.068582 6.053510 4.412607 5.038314 3.222742 6 7 8 9 10 6 H 0.000000 7 C 3.787542 0.000000 8 H 4.881709 1.104644 0.000000 9 C 2.643615 2.953745 3.724770 0.000000 10 H 2.741735 3.727062 4.504821 1.096682 0.000000 11 C 3.724771 2.220870 2.643559 1.410441 2.212307 12 H 4.504878 2.617980 2.741599 2.212292 2.617307 13 C 3.505075 1.492315 2.201686 3.326889 4.247928 14 H 4.189275 2.163927 2.505656 3.593670 4.641627 15 H 4.191938 2.111350 2.560396 4.395913 5.251883 16 C 2.201681 2.514674 3.505060 2.986411 3.749219 17 H 2.505716 3.299968 4.189126 3.107465 3.937024 18 H 2.560297 3.244405 4.192067 4.017515 4.655681 19 C 4.412831 2.704913 2.886279 2.322952 3.326687 20 C 2.886127 3.667915 4.412891 1.475329 2.256659 21 O 4.054443 3.605715 4.054591 2.344038 3.316115 22 O 5.537187 3.222892 2.999566 3.532874 4.510356 23 O 2.999347 4.724246 5.537259 2.494384 2.954358 11 12 13 14 15 11 C 0.000000 12 H 1.096681 0.000000 13 C 2.986425 3.749189 0.000000 14 H 3.107619 3.937084 1.122493 0.000000 15 H 4.017529 4.655647 1.125946 1.802010 0.000000 16 C 3.326751 4.247819 1.523665 2.185829 2.169448 17 H 3.593335 4.641317 2.185826 2.308810 2.908310 18 H 4.395835 5.251869 2.169450 2.908214 2.256897 19 C 1.475337 2.256656 2.924343 2.491484 3.959860 20 C 2.322965 3.326694 3.468413 3.387982 4.564194 21 O 2.344054 3.316123 3.341422 2.833504 4.415289 22 O 2.494391 2.954361 3.403582 2.694832 4.249853 23 O 3.532886 4.510364 4.283279 4.184466 5.298726 16 17 18 19 20 16 C 0.000000 17 H 1.122494 0.000000 18 H 1.125947 1.802010 0.000000 19 C 3.468255 3.387544 4.564061 0.000000 20 C 2.924201 2.491190 3.959630 2.282638 0.000000 21 O 3.341235 2.833046 4.415040 1.411554 1.411553 22 O 4.283100 4.183985 5.298580 1.220690 3.408811 23 O 3.403468 2.694670 4.249570 3.408813 1.220690 21 22 23 21 O 0.000000 22 O 2.234693 0.000000 23 O 2.234695 4.437810 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 -2.250942 0.700583 -0.685723 2 1 0 -2.899052 1.268446 -1.366848 3 6 0 -2.250862 -0.700784 -0.685660 4 1 0 -2.898924 -1.268777 -1.366722 5 6 0 -1.300190 -1.344348 0.108272 6 1 0 -1.186903 -2.440875 0.037330 7 6 0 -1.300334 1.344306 0.108148 8 1 0 -1.187133 2.440834 0.037090 9 6 0 0.377353 -0.705213 -1.199311 10 1 0 0.133562 -1.308653 -2.081998 11 6 0 0.377299 0.705228 -1.199288 12 1 0 0.133499 1.308655 -2.081982 13 6 0 -1.001448 0.761894 1.449217 14 1 0 -0.028747 1.154607 1.848740 15 1 0 -1.805759 1.128421 2.146711 16 6 0 -1.001248 -0.761771 1.449257 17 1 0 -0.028383 -1.154203 1.848660 18 1 0 -1.805358 -1.128476 2.146889 19 6 0 1.378449 1.141335 -0.207254 20 6 0 1.378450 -1.141303 -0.207229 21 8 0 2.040216 0.000021 0.294693 22 8 0 1.800763 2.218923 0.180736 23 8 0 1.800776 -2.218886 0.180765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1965129 0.9026921 0.6971026 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.2297919392 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= 12.791854 Diff= 0.846D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.145153 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.035520 Diff=-0.890D+00 RMSDP= 0.241D-02. It= 4 PL= 0.306D-02 DiagD=F ESCF= -1.173473 Diff=-0.138D+00 RMSDP= 0.311D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -1.134799 Diff= 0.387D-01 RMSDP= 0.141D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.135254 Diff=-0.454D-03 RMSDP= 0.155D-03. It= 7 PL= 0.188D-03 DiagD=F ESCF= -1.135593 Diff=-0.340D-03 RMSDP= 0.289D-04. It= 8 PL= 0.983D-04 DiagD=F ESCF= -1.135455 Diff= 0.138D-03 RMSDP= 0.216D-04. It= 9 PL= 0.745D-04 DiagD=F ESCF= -1.135463 Diff=-0.745D-05 RMSDP= 0.519D-04. It= 10 PL= 0.752D-05 DiagD=F ESCF= -1.135489 Diff=-0.261D-04 RMSDP= 0.375D-05. It= 11 PL= 0.898D-05 DiagD=F ESCF= -1.135472 Diff= 0.166D-04 RMSDP= 0.278D-05. It= 12 PL= 0.572D-05 DiagD=F ESCF= -1.135472 Diff=-0.121D-06 RMSDP= 0.594D-05. It= 13 PL= 0.135D-05 DiagD=F ESCF= -1.135473 Diff=-0.346D-06 RMSDP= 0.675D-06. 4-point extrapolation. It= 14 PL= 0.118D-05 DiagD=F ESCF= -1.135473 Diff= 0.195D-06 RMSDP= 0.508D-06. It= 15 PL= 0.111D-05 DiagD=F ESCF= -1.135473 Diff= 0.111D-07 RMSDP= 0.363D-05. It= 16 PL= 0.131D-05 DiagD=F ESCF= -1.135473 Diff=-0.121D-06 RMSDP= 0.539D-06. It= 17 PL= 0.784D-06 DiagD=F ESCF= -1.135473 Diff= 0.106D-06 RMSDP= 0.407D-06. 3-point extrapolation. It= 18 PL= 0.583D-06 DiagD=F ESCF= -1.135473 Diff=-0.257D-08 RMSDP= 0.119D-05. It= 19 PL= 0.257D-05 DiagD=F ESCF= -1.135473 Diff=-0.828D-09 RMSDP= 0.457D-06. It= 20 PL= 0.671D-06 DiagD=F ESCF= -1.135473 Diff= 0.174D-08 RMSDP= 0.347D-06. It= 21 PL= 0.521D-06 DiagD=F ESCF= -1.135473 Diff=-0.180D-08 RMSDP= 0.116D-05. It= 22 PL= 0.882D-07 DiagD=F ESCF= -1.135473 Diff=-0.117D-07 RMSDP= 0.233D-07. Energy= -0.041728663980 NIter= 23. Dipole moment= -2.072423 -0.000028 -0.771670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033001 -0.001742076 0.000754050 2 1 0.001890997 -0.000635536 -0.002420818 3 6 0.003032351 0.001736870 0.000762093 4 1 0.001891212 0.000635512 -0.002420558 5 6 -0.014206307 -0.005642816 -0.000130740 6 1 0.004657067 0.001867867 -0.002295066 7 6 -0.014203980 0.005647240 -0.000125141 8 1 0.004656948 -0.001866745 -0.002293884 9 6 -0.008477644 0.006009629 -0.001977040 10 1 -0.004685148 -0.002259174 0.007194741 11 6 -0.008461910 -0.006012699 -0.001982583 12 1 -0.004685795 0.002259177 0.007193836 13 6 0.005863843 -0.002888560 -0.003635274 14 1 0.000869905 -0.000273613 -0.000858082 15 1 0.000267450 0.000601932 0.000232573 16 6 0.005856442 0.002888276 -0.003635238 17 1 0.000868433 0.000272868 -0.000856742 18 1 0.000268000 -0.000600828 0.000233600 19 6 0.014277181 0.002645584 -0.004941650 20 6 0.014290343 -0.002642536 -0.004952771 21 8 -0.004554901 0.000000863 0.010484082 22 8 -0.001223321 0.000779886 0.002834038 23 8 -0.001224166 -0.000781121 0.002836573 ------------------------------------------------------------------- Cartesian Forces: Max 0.014290343 RMS 0.004952742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007040044 RMS 0.002216730 Search for a saddle point. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03613 -0.00299 0.00245 0.00693 0.00761 Eigenvalues --- 0.01272 0.01394 0.01681 0.01965 0.02287 Eigenvalues --- 0.02577 0.02595 0.02698 0.02718 0.03522 Eigenvalues --- 0.03787 0.04065 0.04488 0.04613 0.04961 Eigenvalues --- 0.06107 0.06555 0.07075 0.07920 0.07930 Eigenvalues --- 0.08025 0.08157 0.08906 0.09169 0.10069 Eigenvalues --- 0.10323 0.12856 0.13203 0.13472 0.16978 Eigenvalues --- 0.17106 0.17199 0.20770 0.23931 0.25689 Eigenvalues --- 0.28010 0.28336 0.29410 0.31373 0.31718 Eigenvalues --- 0.32177 0.32321 0.33063 0.33969 0.35084 Eigenvalues --- 0.36448 0.36584 0.37164 0.38455 0.40429 Eigenvalues --- 0.45348 0.45857 0.54342 0.74135 0.76505 Eigenvalues --- 0.90091 1.24592 1.262951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00107 0.06469 -0.07852 0.00106 -0.07846 R6 R7 R8 R9 R10 1 -0.01820 0.42081 0.30032 -0.01014 0.05533 R11 R12 R13 R14 R15 1 0.22856 -0.01820 0.42086 0.30033 -0.01015 R16 R17 R18 R19 R20 1 0.05537 0.22862 -0.03241 -0.08258 0.03651 R21 R22 R23 R24 R25 1 -0.03242 0.03648 0.00121 0.00053 0.00211 R26 R27 R28 R29 R30 1 0.00527 0.00121 0.00053 0.00531 0.00585 R31 R32 R33 A1 A2 1 0.00099 0.00586 0.00099 -0.02285 0.01537 A3 A4 A5 A6 A7 1 0.00274 -0.02284 0.00273 0.01537 0.01675 A8 A9 A10 A11 A12 1 0.04501 0.01308 0.01675 0.04503 0.01308 A13 A14 A15 A16 A17 1 0.04197 0.04843 0.01046 0.04197 0.01046 A18 A19 A20 A21 A22 1 0.04846 0.00072 -0.00648 0.00211 0.00107 A23 A24 A25 A26 A27 1 -0.00050 0.00289 0.00210 0.00072 -0.00648 A28 A29 A30 A31 A32 1 -0.00050 0.00290 0.00107 -0.00722 0.00698 A33 A34 A35 A36 A37 1 0.00366 -0.00723 0.00700 0.00366 -0.00941 D1 D2 D3 D4 D5 1 -0.00001 -0.04542 0.04540 -0.00001 -0.02590 D6 D7 D8 D9 D10 1 0.12174 -0.07393 0.07371 0.07392 -0.07370 D11 D12 D13 D14 D15 1 0.02589 -0.12173 0.06980 0.06831 0.07034 D16 D17 D18 D19 D20 1 -0.07221 -0.07370 -0.07167 -0.06830 -0.07034 D21 D22 D23 D24 D25 1 -0.06980 0.07373 0.07169 0.07223 -0.00001 D26 D27 D28 D29 D30 1 -0.19748 0.19747 0.00000 0.18003 0.13715 D31 D32 D33 D34 D35 1 -0.01191 -0.05479 0.01192 0.05478 -0.18000 D36 D37 D38 D39 D40 1 -0.13714 0.00000 0.00215 0.00487 -0.00214 D41 D42 D43 D44 D45 1 0.00000 0.00273 -0.00486 -0.00272 0.00001 D46 D47 D48 D49 1 -0.01816 -0.05213 0.01815 0.05215 RFO step: Lambda0=5.098064210D-05 Lambda=-1.19753693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.02871378 RMS(Int)= 0.00048490 Iteration 2 RMS(Cart)= 0.00059093 RMS(Int)= 0.00018603 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 0.00007 0.00000 0.00070 0.00070 2.07634 R2 2.64820 0.00025 0.00000 0.00136 0.00129 2.64949 R3 2.63769 -0.00117 0.00000 -0.00509 -0.00513 2.63256 R4 2.07565 0.00007 0.00000 0.00070 0.00070 2.07635 R5 2.63769 -0.00118 0.00000 -0.00512 -0.00515 2.63254 R6 2.08747 0.00000 0.00000 -0.00203 -0.00208 2.08540 R7 4.19690 -0.00167 0.00000 -0.01913 -0.01872 4.17818 R8 4.94740 -0.00647 0.00000 -0.12084 -0.12114 4.82626 R9 2.82007 -0.00023 0.00000 -0.00284 -0.00288 2.81719 R10 5.11131 0.00486 0.00000 0.08852 0.08832 5.19963 R11 4.99571 -0.00218 0.00000 -0.04158 -0.04150 4.95421 R12 2.08747 0.00000 0.00000 -0.00203 -0.00208 2.08539 R13 4.19684 -0.00167 0.00000 -0.01912 -0.01871 4.17813 R14 4.94727 -0.00646 0.00000 -0.12083 -0.12113 4.82613 R15 2.82007 -0.00023 0.00000 -0.00285 -0.00288 2.81718 R16 5.11154 0.00486 0.00000 0.08848 0.08828 5.19983 R17 4.99560 -0.00218 0.00000 -0.04157 -0.04149 4.95411 R18 2.07243 -0.00002 0.00000 -0.00401 -0.00386 2.06857 R19 2.66535 -0.00287 0.00000 -0.00991 -0.00971 2.65564 R20 2.78797 0.00704 0.00000 0.01364 0.01377 2.80174 R21 2.07243 -0.00002 0.00000 -0.00401 -0.00386 2.06857 R22 2.78798 0.00704 0.00000 0.01363 0.01377 2.80175 R23 2.12120 -0.00001 0.00000 0.00063 0.00063 2.12184 R24 2.12773 0.00015 0.00000 0.00074 0.00074 2.12847 R25 2.87931 0.00024 0.00000 -0.00093 -0.00101 2.87829 R26 4.70822 -0.00184 0.00000 -0.04296 -0.04296 4.66526 R27 2.12121 -0.00001 0.00000 0.00063 0.00063 2.12184 R28 2.12773 0.00015 0.00000 0.00074 0.00074 2.12847 R29 4.70767 -0.00184 0.00000 -0.04288 -0.04288 4.66478 R30 2.66745 0.00154 0.00000 -0.00119 -0.00123 2.66622 R31 2.30677 0.00118 0.00000 -0.00017 -0.00017 2.30660 R32 2.66745 0.00154 0.00000 -0.00119 -0.00123 2.66622 R33 2.30677 0.00118 0.00000 -0.00017 -0.00017 2.30660 A1 2.11421 -0.00081 0.00000 -0.00686 -0.00686 2.10735 A2 2.11311 0.00020 0.00000 -0.00073 -0.00073 2.11238 A3 2.05005 0.00052 0.00000 0.00555 0.00538 2.05543 A4 2.11420 -0.00081 0.00000 -0.00686 -0.00686 2.10734 A5 2.05007 0.00052 0.00000 0.00554 0.00537 2.05544 A6 2.11310 0.00020 0.00000 -0.00072 -0.00073 2.11237 A7 2.08404 0.00058 0.00000 0.00856 0.00794 2.09197 A8 2.05732 0.00174 0.00000 0.01415 0.01357 2.07089 A9 2.00941 0.00031 0.00000 0.00723 0.00661 2.01602 A10 2.08404 0.00058 0.00000 0.00856 0.00793 2.09197 A11 2.05729 0.00174 0.00000 0.01415 0.01357 2.07086 A12 2.00942 0.00031 0.00000 0.00724 0.00662 2.01604 A13 2.15345 0.00212 0.00000 0.02045 0.02041 2.17387 A14 2.12873 -0.00140 0.00000 -0.01093 -0.01103 2.11769 A15 1.87088 -0.00006 0.00000 -0.00008 -0.00020 1.87069 A16 2.15343 0.00212 0.00000 0.02046 0.02042 2.17385 A17 1.87086 -0.00005 0.00000 -0.00007 -0.00019 1.87067 A18 2.12871 -0.00140 0.00000 -0.01092 -0.01103 2.11768 A19 1.93571 0.00037 0.00000 -0.00190 -0.00185 1.93386 A20 1.86145 -0.00032 0.00000 0.00147 0.00151 1.86295 A21 1.97178 0.00030 0.00000 0.00496 0.00480 1.97658 A22 1.85943 -0.00028 0.00000 -0.00267 -0.00269 1.85673 A23 1.92808 0.00023 0.00000 -0.00174 -0.00170 1.92639 A24 1.90245 -0.00037 0.00000 -0.00042 -0.00039 1.90206 A25 1.97179 0.00030 0.00000 0.00496 0.00480 1.97659 A26 1.93571 0.00037 0.00000 -0.00191 -0.00186 1.93386 A27 1.86143 -0.00032 0.00000 0.00148 0.00152 1.86295 A28 1.92808 0.00023 0.00000 -0.00174 -0.00170 1.92638 A29 1.90245 -0.00037 0.00000 -0.00043 -0.00039 1.90206 A30 1.85943 -0.00028 0.00000 -0.00267 -0.00270 1.85673 A31 1.89467 0.00086 0.00000 0.00369 0.00331 1.89798 A32 2.35949 0.00059 0.00000 -0.00117 -0.00142 2.35807 A33 2.02477 -0.00098 0.00000 0.00136 0.00111 2.02588 A34 1.89466 0.00087 0.00000 0.00370 0.00331 1.89797 A35 2.35949 0.00059 0.00000 -0.00116 -0.00142 2.35807 A36 2.02478 -0.00099 0.00000 0.00136 0.00111 2.02589 A37 1.88339 -0.00095 0.00000 -0.00021 -0.00040 1.88299 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.02715 -0.00092 0.00000 -0.02002 -0.02000 3.00715 D3 -3.02717 0.00092 0.00000 0.02002 0.02000 -3.00717 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01810 -0.00031 0.00000 -0.00125 -0.00132 -0.01941 D6 2.56788 0.00484 0.00000 0.05841 0.05850 2.62638 D7 3.00912 -0.00130 0.00000 -0.02167 -0.02180 2.98733 D8 -0.68808 0.00385 0.00000 0.03798 0.03802 -0.65007 D9 -3.00917 0.00130 0.00000 0.02168 0.02180 -2.98736 D10 0.68799 -0.00385 0.00000 -0.03797 -0.03800 0.64999 D11 0.01809 0.00031 0.00000 0.00125 0.00132 0.01940 D12 -2.56794 -0.00484 0.00000 -0.05840 -0.05849 -2.62644 D13 -0.65849 0.00374 0.00000 0.03634 0.03638 -0.62211 D14 -2.83410 0.00292 0.00000 0.03637 0.03644 -2.79766 D15 1.43124 0.00324 0.00000 0.03970 0.03974 1.47098 D16 3.01539 -0.00126 0.00000 -0.02110 -0.02118 2.99421 D17 0.83978 -0.00208 0.00000 -0.02107 -0.02112 0.81867 D18 -1.17806 -0.00176 0.00000 -0.01774 -0.01782 -1.19588 D19 2.83435 -0.00292 0.00000 -0.03640 -0.03646 2.79789 D20 -1.43098 -0.00324 0.00000 -0.03972 -0.03976 -1.47074 D21 0.65875 -0.00374 0.00000 -0.03637 -0.03640 0.62234 D22 -0.83958 0.00208 0.00000 0.02105 0.02109 -0.81849 D23 1.17827 0.00176 0.00000 0.01772 0.01779 1.19607 D24 -3.01519 0.00126 0.00000 0.02107 0.02115 -2.99403 D25 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D26 -2.62111 -0.00067 0.00000 -0.01275 -0.01274 -2.63385 D27 2.62114 0.00067 0.00000 0.01272 0.01271 2.63385 D28 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D29 2.54837 0.00454 0.00000 0.05157 0.05133 2.59969 D30 -0.48625 -0.00129 0.00000 0.00257 0.00238 -0.48387 D31 -0.08181 0.00261 0.00000 0.02773 0.02782 -0.05399 D32 -3.11642 -0.00322 0.00000 -0.02128 -0.02112 -3.13755 D33 0.08169 -0.00261 0.00000 -0.02768 -0.02777 0.05392 D34 3.11638 0.00322 0.00000 0.02129 0.02114 3.13752 D35 -2.54837 -0.00454 0.00000 -0.05155 -0.05131 -2.59968 D36 0.48633 0.00129 0.00000 -0.00259 -0.00240 0.48393 D37 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D38 2.17960 0.00089 0.00000 -0.00014 -0.00016 2.17944 D39 -2.06614 0.00047 0.00000 -0.00463 -0.00462 -2.07076 D40 -2.17991 -0.00089 0.00000 0.00015 0.00017 -2.17973 D41 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00014 D42 2.03730 -0.00042 0.00000 -0.00449 -0.00446 2.03284 D43 2.06583 -0.00047 0.00000 0.00464 0.00463 2.07047 D44 -2.03759 0.00042 0.00000 0.00449 0.00446 -2.03313 D45 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D46 -0.13295 0.00435 0.00000 0.04523 0.04531 -0.08763 D47 3.09241 -0.00031 0.00000 0.00707 0.00710 3.09952 D48 0.13299 -0.00435 0.00000 -0.04525 -0.04533 0.08766 D49 -3.09243 0.00031 0.00000 -0.00706 -0.00709 -3.09952 Item Value Threshold Converged? Maximum Force 0.007040 0.000450 NO RMS Force 0.002217 0.000300 NO Maximum Displacement 0.108814 0.001800 NO RMS Displacement 0.028644 0.001200 NO Predicted change in Energy=-5.174200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198055 0.700804 -0.740689 2 1 0 -2.818071 1.262385 -1.453056 3 6 0 -2.197883 -0.701246 -0.740688 4 1 0 -2.817778 -1.262975 -1.453045 5 6 0 -1.271259 -1.350162 0.072304 6 1 0 -1.139885 -2.442901 -0.008132 7 6 0 -1.271577 1.349936 0.072309 8 1 0 -1.140442 2.442702 -0.008147 9 6 0 0.423347 -0.702560 -1.191596 10 1 0 0.148741 -1.323384 -2.050319 11 6 0 0.423213 0.702745 -1.191505 12 1 0 0.148526 1.323612 -2.050171 13 6 0 -0.953616 0.761493 1.404633 14 1 0 0.025902 1.152573 1.789786 15 1 0 -1.744522 1.127661 2.118097 16 6 0 -0.953328 -0.761635 1.404602 17 1 0 0.026394 -1.152359 1.789598 18 1 0 -1.743990 -1.128132 2.118167 19 6 0 1.456219 1.140746 -0.222370 20 6 0 1.456387 -1.140511 -0.222481 21 8 0 2.108949 0.000140 0.291060 22 8 0 1.875429 2.219217 0.166251 23 8 0 1.875758 -2.218962 0.166024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098754 0.000000 3 C 1.402050 2.178979 0.000000 4 H 2.178976 2.525361 1.098755 0.000000 5 C 2.392983 3.397757 1.393082 2.173939 0.000000 6 H 3.396947 4.316626 2.165493 2.509049 1.103544 7 C 1.393090 2.173948 2.392981 3.397757 2.700098 8 H 2.165496 2.509053 3.396941 4.316623 3.795972 9 C 3.007407 3.799495 2.659730 3.299592 2.210999 10 H 3.364509 3.980565 2.758411 3.026652 2.553947 11 C 2.659753 3.299625 3.007419 3.799537 2.946671 12 H 2.758455 3.026713 3.364585 3.980697 3.697263 13 C 2.480871 3.448692 2.879273 3.967354 2.516959 14 H 3.399027 4.314656 3.845148 4.943414 3.300917 15 H 2.925843 3.731459 3.423900 4.429456 3.247900 16 C 2.879296 3.967383 2.480893 3.448719 1.490792 17 H 3.845093 4.943357 3.399009 4.314659 2.161511 18 H 3.424067 4.429656 2.925970 3.731589 2.111475 19 C 3.716978 4.449599 4.124809 5.055639 3.705481 20 C 4.124794 5.055612 3.716877 4.449468 2.751527 21 O 4.483940 5.376869 4.483887 5.376802 3.646501 22 O 4.440877 5.056345 5.093478 6.064155 4.759300 23 O 5.093438 6.064093 4.440736 5.056143 3.266085 6 7 8 9 10 6 H 0.000000 7 C 3.795975 0.000000 8 H 4.885604 1.103543 0.000000 9 C 2.621654 2.946686 3.706570 0.000000 10 H 2.661655 3.697228 4.473909 1.094639 0.000000 11 C 3.706580 2.210971 2.621603 1.405305 2.217678 12 H 4.473986 2.553880 2.661515 2.217668 2.646996 13 C 3.506956 1.490789 2.203932 3.283273 4.183133 14 H 4.185571 2.161510 2.501470 3.533854 4.570761 15 H 4.199447 2.111475 2.571995 4.359292 5.193049 16 C 2.203923 2.516946 3.506943 2.939212 3.669687 17 H 2.501507 3.300801 4.185434 3.040955 3.845671 18 H 2.571907 3.248004 4.199564 3.979069 4.582230 19 C 4.430370 2.751629 2.912667 2.324651 3.335091 20 C 2.912523 3.705538 4.430449 1.482618 2.254855 21 O 4.075890 3.646608 4.076049 2.352299 3.328090 22 O 5.554986 3.266209 3.029165 3.533988 4.521577 23 O 3.028957 4.759362 5.555079 2.500421 2.949038 11 12 13 14 15 11 C 0.000000 12 H 1.094640 0.000000 13 C 2.939224 3.669654 0.000000 14 H 3.041101 3.845719 1.122827 0.000000 15 H 3.979081 4.582191 1.126340 1.800780 0.000000 16 C 3.283145 4.183036 1.523128 2.184365 2.168987 17 H 3.533532 4.570467 2.184364 2.304932 2.905606 18 H 4.359221 5.193044 2.168987 2.905507 2.255794 19 C 1.482622 2.254852 2.932282 2.468748 3.965185 20 C 2.324661 3.335094 3.474656 3.369532 4.568230 21 O 2.352308 3.328092 3.346491 2.813071 4.411191 22 O 2.500424 2.949038 3.414974 2.682228 4.255025 23 O 3.533998 4.521579 4.292158 4.174424 5.302537 16 17 18 19 20 16 C 0.000000 17 H 1.122828 0.000000 18 H 1.126340 1.800779 0.000000 19 C 3.474480 3.369087 4.568070 0.000000 20 C 2.932179 2.468498 3.964997 2.281258 0.000000 21 O 3.346314 2.812633 4.410947 1.410904 1.410903 22 O 4.291953 4.173932 5.302351 1.220599 3.408003 23 O 3.414909 2.682122 4.254803 3.408005 1.220600 21 22 23 21 O 0.000000 22 O 2.234818 0.000000 23 O 2.234821 4.438179 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 -2.266818 0.700904 -0.675548 2 1 0 -2.899350 1.262482 -1.376827 3 6 0 -2.266733 -0.701146 -0.675464 4 1 0 -2.899215 -1.262879 -1.376667 5 6 0 -1.325859 -1.350071 0.120985 6 1 0 -1.196002 -2.442824 0.038296 7 6 0 -1.326008 1.350026 0.120830 8 1 0 -1.196254 2.442779 0.037991 9 6 0 0.346076 -0.702654 -1.172848 10 1 0 0.056226 -1.323512 -2.026521 11 6 0 0.346032 0.702651 -1.172840 12 1 0 0.056179 1.323484 -2.026531 13 6 0 -0.984475 0.761643 1.447334 14 1 0 0.001752 1.152685 1.815008 15 1 0 -1.762564 1.127905 2.174707 16 6 0 -0.984284 -0.761485 1.447391 17 1 0 0.002096 -1.152247 1.814953 18 1 0 -1.762173 -1.127888 2.174906 19 6 0 1.396112 1.140645 -0.222229 20 6 0 1.396135 -1.140613 -0.222203 21 8 0 2.057784 0.000028 0.279599 22 8 0 1.822224 2.219113 0.158820 23 8 0 1.822272 -2.219066 0.158861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027810 0.8963275 0.6905913 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0318871469 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= 12.643499 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.286280 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.176595 Diff=-0.890D+00 RMSDP= 0.241D-02. It= 4 PL= 0.294D-02 DiagD=F ESCF= -1.314367 Diff=-0.138D+00 RMSDP= 0.314D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= -1.275768 Diff= 0.386D-01 RMSDP= 0.144D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.276235 Diff=-0.467D-03 RMSDP= 0.161D-03. It= 7 PL= 0.183D-03 DiagD=F ESCF= -1.276596 Diff=-0.361D-03 RMSDP= 0.317D-04. It= 8 PL= 0.922D-04 DiagD=F ESCF= -1.276454 Diff= 0.142D-03 RMSDP= 0.236D-04. It= 9 PL= 0.725D-04 DiagD=F ESCF= -1.276462 Diff=-0.890D-05 RMSDP= 0.575D-04. It= 10 PL= 0.808D-05 DiagD=F ESCF= -1.276494 Diff=-0.317D-04 RMSDP= 0.383D-05. It= 11 PL= 0.915D-05 DiagD=F ESCF= -1.276474 Diff= 0.205D-04 RMSDP= 0.283D-05. It= 12 PL= 0.579D-05 DiagD=F ESCF= -1.276474 Diff=-0.125D-06 RMSDP= 0.589D-05. It= 13 PL= 0.123D-05 DiagD=F ESCF= -1.276474 Diff=-0.344D-06 RMSDP= 0.692D-06. 4-point extrapolation. It= 14 PL= 0.122D-05 DiagD=F ESCF= -1.276474 Diff= 0.190D-06 RMSDP= 0.519D-06. It= 15 PL= 0.117D-05 DiagD=F ESCF= -1.276474 Diff= 0.108D-07 RMSDP= 0.391D-05. It= 16 PL= 0.153D-05 DiagD=F ESCF= -1.276474 Diff=-0.137D-06 RMSDP= 0.612D-06. It= 17 PL= 0.831D-06 DiagD=F ESCF= -1.276474 Diff= 0.124D-06 RMSDP= 0.462D-06. 3-point extrapolation. It= 18 PL= 0.661D-06 DiagD=F ESCF= -1.276474 Diff=-0.338D-08 RMSDP= 0.138D-05. It= 19 PL= 0.293D-05 DiagD=F ESCF= -1.276474 Diff=-0.991D-09 RMSDP= 0.518D-06. It= 20 PL= 0.704D-06 DiagD=F ESCF= -1.276474 Diff= 0.209D-08 RMSDP= 0.392D-06. It= 21 PL= 0.593D-06 DiagD=F ESCF= -1.276474 Diff=-0.234D-08 RMSDP= 0.133D-05. It= 22 PL= 0.705D-07 DiagD=F ESCF= -1.276474 Diff=-0.153D-07 RMSDP= 0.319D-07. Energy= -0.046910473427 NIter= 23. Dipole moment= -2.045383 -0.000035 -0.757437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002147217 -0.000895399 0.000708227 2 1 0.001323220 -0.000426939 -0.001587859 3 6 0.002139280 0.000898118 0.000707883 4 1 0.001323184 0.000427084 -0.001587907 5 6 -0.010669818 -0.003630365 0.000198798 6 1 0.003198393 0.001235824 -0.001459465 7 6 -0.010676792 0.003628189 0.000193791 8 1 0.003198128 -0.001235362 -0.001457979 9 6 -0.002256093 0.001635037 -0.000667137 10 1 -0.003509405 -0.001597425 0.004894867 11 6 -0.002248387 -0.001637251 -0.000672564 12 1 -0.003509753 0.001597127 0.004894400 13 6 0.003609966 -0.001848708 -0.002275656 14 1 0.000743451 -0.000210537 -0.000764745 15 1 0.000242765 0.000388460 0.000184278 16 6 0.003604939 0.001847509 -0.002275946 17 1 0.000741992 0.000210188 -0.000763102 18 1 0.000242995 -0.000387796 0.000184566 19 6 0.007465792 0.001260505 -0.003497474 20 6 0.007473183 -0.001258133 -0.003505765 21 8 -0.003378686 0.000000141 0.006060025 22 8 -0.000602519 0.000161413 0.001243754 23 8 -0.000603052 -0.000161680 0.001245010 ------------------------------------------------------------------- Cartesian Forces: Max 0.010676792 RMS 0.003031576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004190531 RMS 0.001317383 Search for a saddle point. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.03587 -0.00299 0.00245 0.00702 0.00760 Eigenvalues --- 0.01271 0.01377 0.01678 0.01958 0.02165 Eigenvalues --- 0.02569 0.02588 0.02694 0.02706 0.03503 Eigenvalues --- 0.03778 0.04064 0.04465 0.04601 0.04960 Eigenvalues --- 0.06085 0.06506 0.06948 0.07886 0.07916 Eigenvalues --- 0.07990 0.08117 0.08916 0.09049 0.10033 Eigenvalues --- 0.10286 0.12806 0.13000 0.13345 0.16722 Eigenvalues --- 0.16951 0.17137 0.20705 0.23834 0.25668 Eigenvalues --- 0.27877 0.28276 0.29371 0.31341 0.31660 Eigenvalues --- 0.32158 0.32320 0.32965 0.33959 0.34923 Eigenvalues --- 0.36445 0.36539 0.37122 0.38429 0.40401 Eigenvalues --- 0.45250 0.45824 0.54294 0.74081 0.76362 Eigenvalues --- 0.90069 1.24559 1.262941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00116 0.06552 -0.07894 0.00116 -0.07889 R6 R7 R8 R9 R10 1 -0.01785 0.41771 0.27912 -0.01049 0.07289 R11 R12 R13 R14 R15 1 0.22000 -0.01785 0.41776 0.27913 -0.01050 R16 R17 R18 R19 R20 1 0.07292 0.22006 -0.03422 -0.08440 0.03812 R21 R22 R23 R24 R25 1 -0.03422 0.03809 0.00141 0.00055 0.00226 R26 R27 R28 R29 R30 1 -0.00398 0.00141 0.00055 -0.00393 0.00525 R31 R32 R33 A1 A2 1 0.00096 0.00527 0.00096 -0.02417 0.01470 A3 A4 A5 A6 A7 1 0.00347 -0.02416 0.00347 0.01470 0.01494 A8 A9 A10 A11 A12 1 0.04403 0.01139 0.01493 0.04405 0.01139 A13 A14 A15 A16 A17 1 0.04462 0.04472 0.01054 0.04461 0.01054 A18 A19 A20 A21 A22 1 0.04474 -0.00020 -0.00568 0.00274 0.00075 A23 A24 A25 A26 A27 1 -0.00062 0.00280 0.00274 -0.00019 -0.00568 A28 A29 A30 A31 A32 1 -0.00062 0.00280 0.00075 -0.00666 0.00576 A33 A34 A35 A36 A37 1 0.00306 -0.00668 0.00578 0.00306 -0.00890 D1 D2 D3 D4 D5 1 -0.00001 -0.04871 0.04869 -0.00001 -0.02621 D6 D7 D8 D9 D10 1 0.13285 -0.07820 0.08086 0.07819 -0.08085 D11 D12 D13 D14 D15 1 0.02620 -0.13285 0.07675 0.07565 0.07805 D16 D17 D18 D19 D20 1 -0.07600 -0.07711 -0.07470 -0.07564 -0.07805 D21 D22 D23 D24 D25 1 -0.07675 0.07713 0.07472 0.07602 -0.00001 D26 D27 D28 D29 D30 1 -0.20425 0.20423 -0.00001 0.18951 0.13940 D31 D32 D33 D34 D35 1 -0.00718 -0.05729 0.00719 0.05728 -0.18948 D36 D37 D38 D39 D40 1 -0.13940 0.00001 0.00133 0.00353 -0.00131 D41 D42 D43 D44 D45 1 0.00000 0.00220 -0.00351 -0.00219 0.00001 D46 D47 D48 D49 1 -0.01087 -0.05039 0.01086 0.05041 RFO step: Lambda0=1.545919901D-04 Lambda=-6.19142358D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.02989191 RMS(Int)= 0.00044365 Iteration 2 RMS(Cart)= 0.00054793 RMS(Int)= 0.00016248 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07634 0.00006 0.00000 0.00073 0.00073 2.07707 R2 2.64949 0.00018 0.00000 -0.00160 -0.00169 2.64780 R3 2.63256 -0.00110 0.00000 -0.00284 -0.00288 2.62968 R4 2.07635 0.00006 0.00000 0.00072 0.00072 2.07707 R5 2.63254 -0.00109 0.00000 -0.00279 -0.00284 2.62970 R6 2.08540 0.00005 0.00000 -0.00147 -0.00153 2.08386 R7 4.17818 -0.00030 0.00000 -0.03163 -0.03108 4.14710 R8 4.82626 -0.00419 0.00000 -0.13423 -0.13462 4.69164 R9 2.81719 -0.00010 0.00000 -0.00171 -0.00176 2.81543 R10 5.19963 0.00363 0.00000 0.08952 0.08925 5.28888 R11 4.95421 -0.00143 0.00000 -0.05130 -0.05120 4.90301 R12 2.08539 0.00005 0.00000 -0.00148 -0.00153 2.08386 R13 4.17813 -0.00030 0.00000 -0.03152 -0.03097 4.14716 R14 4.82613 -0.00419 0.00000 -0.13409 -0.13448 4.69166 R15 2.81718 -0.00009 0.00000 -0.00170 -0.00175 2.81544 R16 5.19983 0.00363 0.00000 0.08944 0.08917 5.28900 R17 4.95411 -0.00143 0.00000 -0.05120 -0.05110 4.90301 R18 2.06857 0.00007 0.00000 -0.00252 -0.00234 2.06623 R19 2.65564 0.00004 0.00000 0.00525 0.00551 2.66115 R20 2.80174 0.00203 0.00000 0.00703 0.00721 2.80896 R21 2.06857 0.00007 0.00000 -0.00253 -0.00235 2.06622 R22 2.80175 0.00203 0.00000 0.00702 0.00720 2.80895 R23 2.12184 0.00001 0.00000 0.00085 0.00085 2.12268 R24 2.12847 0.00007 0.00000 0.00016 0.00016 2.12863 R25 2.87829 0.00003 0.00000 -0.00126 -0.00137 2.87692 R26 4.66526 -0.00134 0.00000 -0.04319 -0.04319 4.62207 R27 2.12184 0.00001 0.00000 0.00085 0.00085 2.12269 R28 2.12847 0.00007 0.00000 0.00016 0.00016 2.12863 R29 4.66478 -0.00133 0.00000 -0.04316 -0.04316 4.62163 R30 2.66622 0.00075 0.00000 -0.00163 -0.00167 2.66455 R31 2.30660 0.00033 0.00000 -0.00014 -0.00014 2.30646 R32 2.66622 0.00075 0.00000 -0.00164 -0.00168 2.66454 R33 2.30660 0.00033 0.00000 -0.00014 -0.00014 2.30646 A1 2.10735 -0.00051 0.00000 -0.00508 -0.00507 2.10228 A2 2.11238 0.00012 0.00000 -0.00128 -0.00127 2.11111 A3 2.05543 0.00031 0.00000 0.00445 0.00432 2.05975 A4 2.10734 -0.00051 0.00000 -0.00508 -0.00507 2.10227 A5 2.05544 0.00031 0.00000 0.00445 0.00432 2.05976 A6 2.11237 0.00012 0.00000 -0.00129 -0.00128 2.11110 A7 2.09197 0.00045 0.00000 0.00818 0.00775 2.09972 A8 2.07089 0.00105 0.00000 0.01074 0.01040 2.08130 A9 2.01602 0.00001 0.00000 0.00325 0.00278 2.01880 A10 2.09197 0.00045 0.00000 0.00821 0.00778 2.09974 A11 2.07086 0.00105 0.00000 0.01076 0.01042 2.08128 A12 2.01604 0.00001 0.00000 0.00322 0.00275 2.01879 A13 2.17387 0.00140 0.00000 0.01695 0.01694 2.19081 A14 2.11769 -0.00078 0.00000 -0.00841 -0.00846 2.10923 A15 1.87069 -0.00006 0.00000 -0.00174 -0.00188 1.86880 A16 2.17385 0.00140 0.00000 0.01697 0.01696 2.19081 A17 1.87067 -0.00005 0.00000 -0.00173 -0.00187 1.86880 A18 2.11768 -0.00078 0.00000 -0.00840 -0.00844 2.10924 A19 1.93386 0.00020 0.00000 -0.00399 -0.00395 1.92991 A20 1.86295 -0.00013 0.00000 0.00357 0.00359 1.86654 A21 1.97658 0.00013 0.00000 0.00370 0.00358 1.98016 A22 1.85673 -0.00017 0.00000 -0.00146 -0.00147 1.85526 A23 1.92639 0.00010 0.00000 -0.00242 -0.00239 1.92399 A24 1.90206 -0.00018 0.00000 0.00058 0.00060 1.90267 A25 1.97659 0.00013 0.00000 0.00369 0.00357 1.98016 A26 1.93386 0.00020 0.00000 -0.00398 -0.00394 1.92992 A27 1.86295 -0.00013 0.00000 0.00358 0.00360 1.86655 A28 1.92638 0.00011 0.00000 -0.00243 -0.00239 1.92399 A29 1.90206 -0.00018 0.00000 0.00059 0.00061 1.90267 A30 1.85673 -0.00017 0.00000 -0.00147 -0.00148 1.85525 A31 1.89798 0.00027 0.00000 0.00298 0.00273 1.90071 A32 2.35807 0.00027 0.00000 -0.00097 -0.00108 2.35700 A33 2.02588 -0.00040 0.00000 -0.00050 -0.00060 2.02528 A34 1.89797 0.00027 0.00000 0.00299 0.00273 1.90071 A35 2.35807 0.00027 0.00000 -0.00098 -0.00108 2.35700 A36 2.02589 -0.00040 0.00000 -0.00050 -0.00060 2.02528 A37 1.88299 -0.00017 0.00000 0.00175 0.00153 1.88452 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.00715 -0.00069 0.00000 -0.01599 -0.01602 2.99113 D3 -3.00717 0.00069 0.00000 0.01598 0.01601 -2.99116 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -0.01941 -0.00019 0.00000 -0.00228 -0.00237 -0.02179 D6 2.62638 0.00317 0.00000 0.04776 0.04783 2.67421 D7 2.98733 -0.00093 0.00000 -0.01860 -0.01877 2.96856 D8 -0.65007 0.00243 0.00000 0.03143 0.03144 -0.61863 D9 -2.98736 0.00093 0.00000 0.01860 0.01877 -2.96860 D10 0.64999 -0.00243 0.00000 -0.03139 -0.03140 0.61859 D11 0.01940 0.00019 0.00000 0.00226 0.00236 0.02176 D12 -2.62644 -0.00317 0.00000 -0.04774 -0.04781 -2.67424 D13 -0.62211 0.00237 0.00000 0.03015 0.03015 -0.59196 D14 -2.79766 0.00197 0.00000 0.03369 0.03372 -2.76394 D15 1.47098 0.00214 0.00000 0.03546 0.03547 1.50645 D16 2.99421 -0.00095 0.00000 -0.01898 -0.01902 2.97520 D17 0.81867 -0.00135 0.00000 -0.01544 -0.01545 0.80322 D18 -1.19588 -0.00118 0.00000 -0.01367 -0.01369 -1.20957 D19 2.79789 -0.00197 0.00000 -0.03375 -0.03377 2.76412 D20 -1.47074 -0.00214 0.00000 -0.03552 -0.03553 -1.50627 D21 0.62234 -0.00237 0.00000 -0.03021 -0.03021 0.59213 D22 -0.81849 0.00135 0.00000 0.01544 0.01545 -0.80304 D23 1.19607 0.00118 0.00000 0.01366 0.01369 1.20976 D24 -2.99403 0.00095 0.00000 0.01897 0.01901 -2.97502 D25 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D26 -2.63385 -0.00077 0.00000 -0.00958 -0.00945 -2.64331 D27 2.63385 0.00077 0.00000 0.00960 0.00947 2.64332 D28 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D29 2.59969 0.00305 0.00000 0.04356 0.04328 2.64298 D30 -0.48387 -0.00030 0.00000 0.00854 0.00834 -0.47553 D31 -0.05399 0.00156 0.00000 0.02554 0.02557 -0.02842 D32 -3.13755 -0.00179 0.00000 -0.00948 -0.00937 3.13626 D33 0.05392 -0.00155 0.00000 -0.02549 -0.02552 0.02840 D34 3.13752 0.00179 0.00000 0.00951 0.00940 -3.13627 D35 -2.59968 -0.00305 0.00000 -0.04359 -0.04331 -2.64299 D36 0.48393 0.00029 0.00000 -0.00860 -0.00840 0.47553 D37 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D38 2.17944 0.00045 0.00000 -0.00435 -0.00437 2.17508 D39 -2.07076 0.00020 0.00000 -0.00716 -0.00716 -2.07792 D40 -2.17973 -0.00045 0.00000 0.00443 0.00445 -2.17529 D41 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D42 2.03284 -0.00025 0.00000 -0.00277 -0.00275 2.03009 D43 2.07047 -0.00020 0.00000 0.00723 0.00723 2.07770 D44 -2.03313 0.00025 0.00000 0.00284 0.00282 -2.03031 D45 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D46 -0.08763 0.00254 0.00000 0.04135 0.04144 -0.04619 D47 3.09952 -0.00011 0.00000 0.01390 0.01403 3.11354 D48 0.08766 -0.00254 0.00000 -0.04137 -0.04146 0.04620 D49 -3.09952 0.00011 0.00000 -0.01390 -0.01402 -3.11355 Item Value Threshold Converged? Maximum Force 0.004191 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.121383 0.001800 NO RMS Displacement 0.029903 0.001200 NO Predicted change in Energy=-2.886822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207746 0.700381 -0.754478 2 1 0 -2.808366 1.257378 -1.487358 3 6 0 -2.207591 -0.700773 -0.754496 4 1 0 -2.808101 -1.257882 -1.487381 5 6 0 -1.295226 -1.354321 0.068279 6 1 0 -1.147675 -2.443612 -0.019456 7 6 0 -1.295535 1.354087 0.068319 8 1 0 -1.148172 2.443404 -0.019383 9 6 0 0.408913 -0.704040 -1.152005 10 1 0 0.098765 -1.339367 -1.986087 11 6 0 0.408778 0.704181 -1.151977 12 1 0 0.098504 1.339481 -1.986026 13 6 0 -0.953749 0.761103 1.391667 14 1 0 0.035608 1.149796 1.754761 15 1 0 -1.725963 1.127957 2.125105 16 6 0 -0.953498 -0.761300 1.391622 17 1 0 0.036029 -1.149683 1.754591 18 1 0 -1.725504 -1.128456 2.125127 19 6 0 1.480321 1.140696 -0.218844 20 6 0 1.480528 -1.140398 -0.218880 21 8 0 2.129866 0.000197 0.296429 22 8 0 1.908935 2.218660 0.160591 23 8 0 1.909336 -2.218301 0.160510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099138 0.000000 3 C 1.401154 2.175402 0.000000 4 H 2.175400 2.515260 1.099138 0.000000 5 C 2.394039 3.395670 1.391579 2.172135 0.000000 6 H 3.398337 4.313926 2.168223 2.513518 1.102734 7 C 1.391566 2.172128 2.394018 3.395650 2.708409 8 H 2.168223 2.513534 3.398324 4.313919 3.801582 9 C 2.996219 3.782922 2.646529 3.281523 2.194550 10 H 3.316237 3.929787 2.691449 2.950461 2.482711 11 C 2.646548 3.281542 2.996209 3.782922 2.937700 12 H 2.691459 2.950475 3.316230 3.929796 3.663226 13 C 2.486389 3.460445 2.883611 3.975404 2.518527 14 H 3.395717 4.314059 3.840953 4.939138 3.299386 15 H 2.950751 3.773358 3.445042 4.462432 3.252349 16 C 2.883642 3.975440 2.486409 3.460463 1.489862 17 H 3.840923 4.939105 3.395713 4.314066 2.158186 18 H 3.445189 4.462605 2.950856 3.773458 2.113476 19 C 3.752682 4.473877 4.156757 5.074734 3.743155 20 C 4.156765 5.074739 3.752649 4.473839 2.798756 21 O 4.517692 5.398938 4.517669 5.398913 3.690261 22 O 4.482140 5.088489 5.128962 6.087083 4.800142 23 O 5.128964 6.087078 4.482099 5.088434 3.320268 6 7 8 9 10 6 H 0.000000 7 C 3.801590 0.000000 8 H 4.887015 1.102732 0.000000 9 C 2.594561 2.937724 3.689681 0.000000 10 H 2.576937 3.663244 4.442086 1.093400 0.000000 11 C 3.689681 2.194580 2.594563 1.408221 2.228887 12 H 4.442089 2.482719 2.576923 2.228884 2.678848 13 C 3.507002 1.489865 2.204314 3.236318 4.114484 14 H 4.178587 2.158186 2.494463 3.467760 4.493759 15 H 4.205908 2.113473 2.581292 4.318953 5.130226 16 C 2.204318 2.518528 3.506987 2.886084 3.584736 17 H 2.494524 3.299310 4.178468 2.964109 3.746009 18 H 2.581232 3.252438 4.205998 3.933886 4.502724 19 C 4.448975 2.798817 2.940376 2.328466 3.344033 20 C 2.940338 3.743190 4.448989 1.486435 2.252083 21 O 4.100520 3.690315 4.100553 2.357030 3.336118 22 O 5.577818 3.320335 3.070636 3.537676 4.532604 23 O 3.070581 4.800172 5.577832 2.503388 2.942545 11 12 13 14 15 11 C 0.000000 12 H 1.093396 0.000000 13 C 2.886146 3.584769 0.000000 14 H 2.964280 3.746122 1.123276 0.000000 15 H 3.933950 4.502757 1.126423 1.800212 0.000000 16 C 3.236251 4.114425 1.522403 2.182313 2.168869 17 H 3.467548 4.493558 2.182310 2.299480 2.903367 18 H 4.318926 5.130234 2.168871 2.903294 2.256413 19 C 1.486434 2.252081 2.943218 2.445894 3.971715 20 C 2.328474 3.344039 3.483571 3.350828 4.573979 21 O 2.357036 3.336123 3.359644 2.798969 4.413991 22 O 2.503388 2.942546 3.440201 2.682015 4.273339 23 O 3.537683 4.532609 4.311594 4.170920 5.317186 16 17 18 19 20 16 C 0.000000 17 H 1.123277 0.000000 18 H 1.126422 1.800207 0.000000 19 C 3.483484 3.350561 4.573900 0.000000 20 C 2.943113 2.445660 3.971543 2.281094 0.000000 21 O 3.359533 2.798681 4.413827 1.410018 1.410015 22 O 4.311510 4.170653 5.317117 1.220528 3.407463 23 O 3.440102 2.681849 4.273118 3.407465 1.220528 21 22 23 21 O 0.000000 22 O 2.233571 0.000000 23 O 2.233571 4.436961 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 -2.286985 0.700535 -0.668959 2 1 0 -2.907089 1.257564 -1.385404 3 6 0 -2.286942 -0.700619 -0.668949 4 1 0 -2.907025 -1.257696 -1.385375 5 6 0 -1.352791 -1.354223 0.128960 6 1 0 -1.207745 -2.443527 0.037307 7 6 0 -1.352884 1.354186 0.128944 8 1 0 -1.207851 2.443488 0.037278 9 6 0 0.317901 -0.704104 -1.136813 10 1 0 -0.014658 -1.339425 -1.962220 11 6 0 0.317879 0.704117 -1.136814 12 1 0 -0.014704 1.339424 -1.962216 13 6 0 -0.975613 0.761202 1.442616 14 1 0 0.023199 1.149824 1.778913 15 1 0 -1.727755 1.128134 2.196586 16 6 0 -0.975484 -0.761201 1.442601 17 1 0 0.023433 -1.149655 1.778786 18 1 0 -1.727475 -1.128279 2.196650 19 6 0 1.414211 1.140565 -0.232902 20 6 0 1.414235 -1.140528 -0.232890 21 8 0 2.077312 0.000026 0.264710 22 8 0 1.852978 2.218503 0.134821 23 8 0 1.853023 -2.218458 0.134835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2114705 0.8871686 0.6818838 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 424.7198294707 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= 12.563001 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.363945 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.254334 Diff=-0.890D+00 RMSDP= 0.240D-02. It= 4 PL= 0.308D-02 DiagD=F ESCF= -1.391380 Diff=-0.137D+00 RMSDP= 0.300D-03. It= 5 PL= 0.147D-02 DiagD=F ESCF= -1.352892 Diff= 0.385D-01 RMSDP= 0.126D-03. It= 6 PL= 0.623D-03 DiagD=F ESCF= -1.353287 Diff=-0.395D-03 RMSDP= 0.124D-03. It= 7 PL= 0.171D-03 DiagD=F ESCF= -1.353532 Diff=-0.245D-03 RMSDP= 0.157D-04. It= 8 PL= 0.943D-04 DiagD=F ESCF= -1.353424 Diff= 0.108D-03 RMSDP= 0.110D-04. It= 9 PL= 0.626D-04 DiagD=F ESCF= -1.353426 Diff=-0.214D-05 RMSDP= 0.238D-04. It= 10 PL= 0.703D-05 DiagD=F ESCF= -1.353432 Diff=-0.602D-05 RMSDP= 0.203D-05. It= 11 PL= 0.653D-05 DiagD=F ESCF= -1.353428 Diff= 0.370D-05 RMSDP= 0.148D-05. It= 12 PL= 0.407D-05 DiagD=F ESCF= -1.353428 Diff=-0.351D-07 RMSDP= 0.306D-05. It= 13 PL= 0.991D-06 DiagD=F ESCF= -1.353428 Diff=-0.939D-07 RMSDP= 0.366D-06. It= 14 PL= 0.657D-06 DiagD=F ESCF= -1.353428 Diff= 0.517D-07 RMSDP= 0.275D-06. 3-point extrapolation. It= 15 PL= 0.499D-06 DiagD=F ESCF= -1.353428 Diff=-0.118D-08 RMSDP= 0.663D-06. It= 16 PL= 0.189D-05 DiagD=F ESCF= -1.353428 Diff=-0.617D-09 RMSDP= 0.323D-06. It= 17 PL= 0.556D-06 DiagD=F ESCF= -1.353428 Diff= 0.115D-08 RMSDP= 0.243D-06. It= 18 PL= 0.408D-06 DiagD=F ESCF= -1.353428 Diff=-0.868D-09 RMSDP= 0.713D-06. It= 19 PL= 0.530D-07 DiagD=F ESCF= -1.353428 Diff=-0.458D-08 RMSDP= 0.172D-07. Energy= -0.049738541702 NIter= 20. Dipole moment= -2.051635 -0.000036 -0.734687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495536 -0.000990935 -0.000043708 2 1 0.000728323 -0.000210217 -0.000837042 3 6 0.000500075 0.000982500 -0.000034605 4 1 0.000728451 0.000210134 -0.000836793 5 6 -0.005461562 -0.002079351 0.000894031 6 1 0.001606868 0.000586509 -0.000825324 7 6 -0.005451633 0.002085467 0.000905621 8 1 0.001605813 -0.000584711 -0.000825852 9 6 0.000309429 0.002983071 -0.000340094 10 1 -0.001731114 -0.000526098 0.002488682 11 6 0.000313284 -0.002986297 -0.000337523 12 1 -0.001731994 0.000527262 0.002487130 13 6 0.001700289 -0.000847825 -0.000882695 14 1 0.000497061 -0.000117223 -0.000490124 15 1 0.000156930 0.000210574 0.000132675 16 6 0.001698313 0.000848420 -0.000879849 17 1 0.000495530 0.000116674 -0.000488682 18 1 0.000156434 -0.000209955 0.000132733 19 6 0.002780658 0.000152160 -0.001921320 20 6 0.002783494 -0.000150537 -0.001926401 21 8 -0.001694543 0.000001100 0.003183742 22 8 -0.000242904 0.000095316 0.000222469 23 8 -0.000242739 -0.000096038 0.000222927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461562 RMS 0.001547922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002299255 RMS 0.000669354 Search for a saddle point. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03525 -0.00299 0.00245 0.00701 0.00760 Eigenvalues --- 0.01271 0.01363 0.01674 0.01952 0.02211 Eigenvalues --- 0.02562 0.02592 0.02691 0.02711 0.03485 Eigenvalues --- 0.03770 0.04061 0.04448 0.04591 0.04961 Eigenvalues --- 0.06046 0.06456 0.06820 0.07868 0.07903 Eigenvalues --- 0.07967 0.08085 0.08910 0.08940 0.10003 Eigenvalues --- 0.10253 0.12760 0.12795 0.13292 0.16417 Eigenvalues --- 0.16926 0.17079 0.20652 0.23736 0.25669 Eigenvalues --- 0.27750 0.28197 0.29333 0.31330 0.31594 Eigenvalues --- 0.32128 0.32319 0.32875 0.33949 0.34764 Eigenvalues --- 0.36442 0.36477 0.37086 0.38406 0.40383 Eigenvalues --- 0.45162 0.45811 0.54242 0.74034 0.76133 Eigenvalues --- 0.90003 1.24515 1.262921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00127 0.06642 -0.07968 0.00127 -0.07961 R6 R7 R8 R9 R10 1 -0.01735 0.41315 0.25634 -0.01077 0.09121 R11 R12 R13 R14 R15 1 0.21046 -0.01736 0.41324 0.25640 -0.01077 R16 R17 R18 R19 R20 1 0.09122 0.21056 -0.03602 -0.08278 0.03912 R21 R22 R23 R24 R25 1 -0.03603 0.03909 0.00161 0.00050 0.00238 R26 R27 R28 R29 R30 1 -0.01324 0.00161 0.00050 -0.01319 0.00452 R31 R32 R33 A1 A2 1 0.00096 0.00454 0.00096 -0.02547 0.01413 A3 A4 A5 A6 A7 1 0.00430 -0.02547 0.00430 0.01412 0.01404 A8 A9 A10 A11 A12 1 0.04290 0.00921 0.01405 0.04293 0.00919 A13 A14 A15 A16 A17 1 0.04764 0.04209 0.01017 0.04763 0.01017 A18 A19 A20 A21 A22 1 0.04211 -0.00144 -0.00474 0.00344 0.00067 A23 A24 A25 A26 A27 1 -0.00076 0.00262 0.00343 -0.00143 -0.00474 A28 A29 A30 A31 A32 1 -0.00076 0.00263 0.00067 -0.00628 0.00520 A33 A34 A35 A36 A37 1 0.00204 -0.00630 0.00522 0.00204 -0.00800 D1 D2 D3 D4 D5 1 -0.00001 -0.05106 0.05104 -0.00001 -0.02703 D6 D7 D8 D9 D10 1 0.14247 -0.08192 0.08758 0.08191 -0.08756 D11 D12 D13 D14 D15 1 0.02701 -0.14245 0.08326 0.08280 0.08539 D16 D17 D18 D19 D20 1 -0.07927 -0.07973 -0.07714 -0.08282 -0.08541 D21 D22 D23 D24 D25 1 -0.08328 0.07975 0.07716 0.07929 0.00001 D26 D27 D28 D29 D30 1 -0.21127 0.21126 -0.00002 0.19890 0.14332 D31 D32 D33 D34 D35 1 -0.00294 -0.05853 0.00297 0.05852 -0.19889 D36 D37 D38 D39 D40 1 -0.14334 0.00002 0.00010 0.00201 -0.00006 D41 D42 D43 D44 D45 1 0.00002 0.00193 -0.00197 -0.00189 0.00002 D46 D47 D48 D49 1 -0.00442 -0.04817 0.00441 0.04819 RFO step: Lambda0=1.378610320D-04 Lambda=-2.98541497D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.05362213 RMS(Int)= 0.00128785 Iteration 2 RMS(Cart)= 0.00141118 RMS(Int)= 0.00018160 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 0.00005 0.00000 -0.00019 -0.00019 2.07688 R2 2.64780 -0.00043 0.00000 0.00000 -0.00004 2.64776 R3 2.62968 0.00008 0.00000 0.00546 0.00544 2.63511 R4 2.07707 0.00005 0.00000 0.00019 0.00019 2.07726 R5 2.62970 0.00007 0.00000 -0.00546 -0.00547 2.62423 R6 2.08386 -0.00009 0.00000 -0.00292 -0.00318 2.08068 R7 4.14710 0.00041 0.00000 0.09311 0.09236 4.23946 R8 4.69164 -0.00203 0.00000 0.10387 0.10410 4.79574 R9 2.81543 0.00017 0.00000 -0.00110 -0.00112 2.81431 R10 5.28888 0.00178 0.00000 -0.00578 -0.00560 5.28328 R11 4.90301 -0.00038 0.00000 0.07795 0.07844 4.98145 R12 2.08386 -0.00009 0.00000 0.00291 0.00263 2.08649 R13 4.14716 0.00041 0.00000 -0.09317 -0.09394 4.05322 R14 4.69166 -0.00203 0.00000 -0.10414 -0.10391 4.58775 R15 2.81544 0.00017 0.00000 0.00110 0.00106 2.81650 R16 5.28900 0.00178 0.00000 0.00590 0.00605 5.29505 R17 4.90301 -0.00038 0.00000 -0.07805 -0.07755 4.82546 R18 2.06623 -0.00015 0.00000 -0.00663 -0.00674 2.05949 R19 2.66115 -0.00230 0.00000 0.00000 0.00020 2.66135 R20 2.80896 0.00002 0.00000 -0.00465 -0.00474 2.80422 R21 2.06622 -0.00015 0.00000 0.00662 0.00652 2.07273 R22 2.80895 0.00002 0.00000 0.00466 0.00459 2.81354 R23 2.12268 0.00005 0.00000 0.00034 0.00035 2.12303 R24 2.12863 0.00005 0.00000 -0.00039 -0.00039 2.12824 R25 2.87692 -0.00001 0.00000 0.00000 -0.00009 2.87684 R26 4.62207 -0.00075 0.00000 -0.06481 -0.06480 4.55728 R27 2.12269 0.00005 0.00000 -0.00034 -0.00034 2.12234 R28 2.12863 0.00005 0.00000 0.00039 0.00039 2.12902 R29 4.62163 -0.00075 0.00000 0.06462 0.06460 4.68623 R30 2.66455 0.00025 0.00000 -0.00597 -0.00604 2.65851 R31 2.30646 0.00007 0.00000 -0.00043 -0.00043 2.30603 R32 2.66454 0.00025 0.00000 0.00597 0.00591 2.67045 R33 2.30646 0.00007 0.00000 0.00043 0.00043 2.30689 A1 2.10228 -0.00019 0.00000 0.00013 0.00011 2.10239 A2 2.11111 0.00012 0.00000 -0.00074 -0.00073 2.11038 A3 2.05975 0.00000 0.00000 0.00148 0.00146 2.06120 A4 2.10227 -0.00019 0.00000 -0.00013 -0.00015 2.10213 A5 2.05976 0.00000 0.00000 -0.00148 -0.00150 2.05826 A6 2.11110 0.00012 0.00000 0.00073 0.00074 2.11183 A7 2.09972 0.00000 0.00000 0.00699 0.00677 2.10649 A8 2.08130 0.00075 0.00000 0.00618 0.00607 2.08737 A9 2.01880 -0.00003 0.00000 -0.00005 -0.00021 2.01858 A10 2.09974 0.00000 0.00000 -0.00698 -0.00718 2.09257 A11 2.08128 0.00075 0.00000 -0.00616 -0.00626 2.07502 A12 2.01879 -0.00003 0.00000 0.00006 -0.00012 2.01867 A13 2.19081 0.00034 0.00000 0.01035 0.00989 2.20070 A14 2.10923 -0.00037 0.00000 0.01048 0.00999 2.11922 A15 1.86880 0.00030 0.00000 0.00153 0.00144 1.87024 A16 2.19081 0.00034 0.00000 -0.01033 -0.01079 2.18002 A17 1.86880 0.00030 0.00000 -0.00153 -0.00162 1.86717 A18 2.10924 -0.00037 0.00000 -0.01048 -0.01096 2.09828 A19 1.92991 0.00012 0.00000 -0.00023 -0.00019 1.92972 A20 1.86654 0.00002 0.00000 0.00145 0.00148 1.86802 A21 1.98016 -0.00010 0.00000 0.00015 0.00003 1.98019 A22 1.85526 -0.00010 0.00000 -0.00072 -0.00073 1.85453 A23 1.92399 0.00000 0.00000 0.00027 0.00024 1.92424 A24 1.90267 0.00005 0.00000 -0.00096 -0.00087 1.90180 A25 1.98016 -0.00009 0.00000 -0.00015 -0.00028 1.97988 A26 1.92992 0.00012 0.00000 0.00022 0.00027 1.93018 A27 1.86655 0.00002 0.00000 -0.00144 -0.00139 1.86515 A28 1.92399 0.00000 0.00000 -0.00028 -0.00030 1.92369 A29 1.90267 0.00005 0.00000 0.00097 0.00107 1.90374 A30 1.85525 -0.00010 0.00000 0.00073 0.00070 1.85595 A31 1.90071 0.00008 0.00000 0.00063 0.00068 1.90139 A32 2.35700 -0.00012 0.00000 -0.00418 -0.00421 2.35279 A33 2.02528 0.00006 0.00000 0.00355 0.00353 2.02881 A34 1.90071 0.00008 0.00000 -0.00063 -0.00056 1.90014 A35 2.35700 -0.00012 0.00000 0.00418 0.00415 2.36115 A36 2.02528 0.00006 0.00000 -0.00355 -0.00358 2.02170 A37 1.88452 -0.00069 0.00000 0.00000 -0.00005 1.88447 D1 -0.00002 0.00000 0.00000 0.00632 0.00632 0.00630 D2 2.99113 -0.00052 0.00000 -0.00014 -0.00025 2.99088 D3 -2.99116 0.00052 0.00000 -0.00011 0.00000 -2.99116 D4 -0.00001 0.00000 0.00000 -0.00657 -0.00657 -0.00658 D5 -0.02179 -0.00018 0.00000 0.02490 0.02471 0.00292 D6 2.67421 0.00164 0.00000 -0.00814 -0.00806 2.66615 D7 2.96856 -0.00073 0.00000 0.03144 0.03113 2.99969 D8 -0.61863 0.00108 0.00000 -0.00159 -0.00164 -0.62027 D9 -2.96860 0.00073 0.00000 0.03149 0.03179 -2.93680 D10 0.61859 -0.00108 0.00000 -0.00164 -0.00159 0.61699 D11 0.02176 0.00018 0.00000 0.02491 0.02510 0.04686 D12 -2.67424 -0.00164 0.00000 -0.00821 -0.00828 -2.68253 D13 -0.59196 0.00105 0.00000 0.02108 0.02101 -0.57095 D14 -2.76394 0.00102 0.00000 0.02139 0.02141 -2.74253 D15 1.50645 0.00106 0.00000 0.02122 0.02122 1.52768 D16 2.97520 -0.00068 0.00000 -0.01222 -0.01239 2.96281 D17 0.80322 -0.00071 0.00000 -0.01191 -0.01199 0.79123 D18 -1.20957 -0.00066 0.00000 -0.01208 -0.01218 -1.22175 D19 2.76412 -0.00102 0.00000 0.02131 0.02128 2.78539 D20 -1.50627 -0.00107 0.00000 0.02115 0.02114 -1.48514 D21 0.59213 -0.00105 0.00000 0.02103 0.02108 0.61321 D22 -0.80304 0.00071 0.00000 -0.01190 -0.01182 -0.81486 D23 1.20976 0.00066 0.00000 -0.01206 -0.01195 1.19780 D24 -2.97502 0.00068 0.00000 -0.01219 -0.01201 -2.98704 D25 0.00001 0.00000 0.00000 -0.08122 -0.08120 -0.08119 D26 -2.64331 -0.00043 0.00000 -0.03367 -0.03393 -2.67723 D27 2.64332 0.00043 0.00000 -0.03361 -0.03336 2.60997 D28 0.00001 0.00000 0.00000 0.01393 0.01392 0.01393 D29 2.64298 0.00142 0.00000 0.03339 0.03358 2.67656 D30 -0.47553 -0.00001 0.00000 0.03344 0.03358 -0.44195 D31 -0.02842 0.00079 0.00000 -0.01165 -0.01168 -0.04010 D32 3.13626 -0.00065 0.00000 -0.01160 -0.01168 3.12458 D33 0.02840 -0.00078 0.00000 -0.01171 -0.01166 0.01674 D34 -3.13627 0.00065 0.00000 -0.01161 -0.01152 3.13540 D35 -2.64299 -0.00142 0.00000 0.03327 0.03308 -2.60991 D36 0.47553 0.00001 0.00000 0.03337 0.03321 0.50874 D37 -0.00010 0.00000 0.00000 -0.03116 -0.03116 -0.03126 D38 2.17508 0.00009 0.00000 -0.03121 -0.03125 2.14383 D39 -2.07792 0.00000 0.00000 -0.02992 -0.02995 -2.10787 D40 -2.17529 -0.00009 0.00000 -0.03118 -0.03112 -2.20641 D41 -0.00010 0.00000 0.00000 -0.03122 -0.03121 -0.03132 D42 2.03009 -0.00009 0.00000 -0.02994 -0.02991 2.00017 D43 2.07770 0.00000 0.00000 -0.02990 -0.02987 2.04783 D44 -2.03031 0.00009 0.00000 -0.02994 -0.02996 -2.06027 D45 -0.00012 0.00000 0.00000 -0.02866 -0.02866 -0.02878 D46 -0.04619 0.00130 0.00000 0.00440 0.00434 -0.04185 D47 3.11354 0.00017 0.00000 0.00443 0.00435 3.11789 D48 0.04620 -0.00130 0.00000 0.00430 0.00435 0.05055 D49 -3.11355 -0.00017 0.00000 0.00438 0.00446 -3.10909 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.202749 0.001800 NO RMS Displacement 0.053734 0.001200 NO Predicted change in Energy=-1.364977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206886 0.668808 -0.774087 2 1 0 -2.809330 1.205429 -1.520400 3 6 0 -2.207819 -0.731764 -0.734466 4 1 0 -2.806588 -1.308886 -1.453306 5 6 0 -1.294291 -1.359402 0.102181 6 1 0 -1.120103 -2.444254 0.031004 7 6 0 -1.295551 1.348077 0.033708 8 1 0 -1.174849 2.440564 -0.071160 9 6 0 0.407468 -0.677051 -1.190631 10 1 0 0.066732 -1.271704 -2.037994 11 6 0 0.409317 0.729030 -1.111137 12 1 0 0.131425 1.404315 -1.929570 13 6 0 -0.964986 0.787981 1.374746 14 1 0 0.012583 1.200063 1.744484 15 1 0 -1.753174 1.156802 2.089653 16 6 0 -0.941147 -0.733853 1.406749 17 1 0 0.059831 -1.098999 1.761791 18 1 0 -1.696498 -1.098202 2.159069 19 6 0 1.489567 1.109350 -0.159757 20 6 0 1.469001 -1.168515 -0.277582 21 8 0 2.128380 -0.058168 0.296280 22 8 0 1.926355 2.165530 0.267835 23 8 0 1.889021 -2.265965 0.053220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099038 0.000000 3 C 1.401133 2.175368 0.000000 4 H 2.175375 2.515211 1.099238 0.000000 5 C 2.390463 3.392119 1.388683 2.170054 0.000000 6 H 3.394175 4.310514 2.168338 2.517234 1.101050 7 C 1.394442 2.174195 2.397512 3.399102 2.708345 8 H 2.167562 2.509459 3.401568 4.316396 3.805792 9 C 2.969797 3.741694 2.655336 3.286087 2.243423 10 H 3.245363 3.830904 2.676621 2.932440 2.537798 11 C 2.638512 3.279351 3.020795 3.822594 2.955667 12 H 2.709946 2.975738 3.385730 4.027431 3.714674 13 C 2.484754 3.457997 2.881499 3.973189 2.517760 14 H 3.398746 4.315402 3.848030 4.946556 3.309975 15 H 2.940238 3.761690 3.427686 4.443181 3.239121 16 C 2.885411 3.977326 2.487823 3.462722 1.489268 17 H 3.833252 4.931049 3.392403 4.312454 2.157721 18 H 3.462113 4.481473 2.961126 3.784963 2.112057 19 C 3.772962 4.510111 4.170210 5.096870 3.730041 20 C 4.139374 5.048200 3.730751 4.436518 2.795790 21 O 4.524236 5.410913 4.507637 5.383239 3.666819 22 O 4.517683 5.152309 5.146874 6.118385 4.777567 23 O 5.106249 6.049906 4.445033 5.023382 3.310246 6 7 8 9 10 6 H 0.000000 7 C 3.796388 0.000000 8 H 4.886193 1.104126 0.000000 9 C 2.636071 2.915549 3.671031 0.000000 10 H 2.657856 3.607079 4.380741 1.089834 0.000000 11 C 3.703153 2.144870 2.553524 1.408328 2.231450 12 H 4.496849 2.427733 2.496769 2.225829 2.678996 13 C 3.503862 1.490425 2.205837 3.257470 4.117467 14 H 4.183304 2.158676 2.499080 3.506336 4.518817 15 H 4.196001 2.114927 2.579072 4.334934 5.123199 16 C 2.202310 2.518983 3.509380 2.927178 3.629236 17 H 2.489494 3.288087 4.172846 3.002613 3.803714 18 H 2.583167 3.265302 4.215317 3.978006 4.555702 19 C 4.413034 2.802018 2.979781 2.329135 3.349874 20 C 2.902791 3.751385 4.478617 1.483930 2.253011 21 O 4.039359 3.710765 4.158124 2.357002 3.342439 22 O 5.530561 3.332226 3.131778 3.537571 4.537579 23 O 3.014483 4.816968 5.617311 2.503359 2.946603 11 12 13 14 15 11 C 0.000000 12 H 1.096844 0.000000 13 C 2.841091 3.535604 0.000000 14 H 2.921274 3.681646 1.123458 0.000000 15 H 3.886440 4.446024 1.126216 1.799698 0.000000 16 C 3.209911 4.105264 1.522357 2.182589 2.168023 17 H 3.423090 4.460701 2.181913 2.299612 2.912579 18 H 4.297380 5.130386 2.169782 2.893934 2.256784 19 C 1.488861 2.250288 2.912526 2.411606 3.946830 20 C 2.327751 3.337309 3.533038 3.438032 4.625291 21 O 2.357049 3.328828 3.383485 2.856053 4.445088 22 O 2.503297 2.937654 3.388620 2.602911 4.227942 23 O 3.537689 4.526759 4.383876 4.288909 5.397035 16 17 18 19 20 16 C 0.000000 17 H 1.123095 0.000000 18 H 1.126628 1.800700 0.000000 19 C 3.429243 3.257805 4.516774 0.000000 20 C 2.972325 2.479846 3.995322 2.281003 0.000000 21 O 3.333420 2.740429 4.379651 1.406822 1.413142 22 O 4.233924 4.046352 5.230084 1.220301 3.409180 23 O 3.491312 2.761696 4.319053 3.405535 1.220755 21 22 23 21 O 0.000000 22 O 2.233037 0.000000 23 O 2.233996 4.436845 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 -2.298229 0.606109 -0.719437 2 1 0 -2.930110 1.094565 -1.474435 3 6 0 -2.273093 -0.790530 -0.610159 4 1 0 -2.880679 -1.412819 -1.282409 5 6 0 -1.326225 -1.360212 0.230879 6 1 0 -1.134690 -2.444253 0.208944 7 6 0 -1.377661 1.340020 0.027823 8 1 0 -1.279356 2.427700 -0.134605 9 6 0 0.327514 -0.715724 -1.141246 10 1 0 -0.025337 -1.357725 -1.948135 11 6 0 0.306415 0.692415 -1.131903 12 1 0 -0.005509 1.321064 -1.974857 13 6 0 -1.001020 0.853518 1.385329 14 1 0 -0.021324 1.299702 1.706694 15 1 0 -1.776052 1.244752 2.102702 16 6 0 -0.949167 -0.664187 1.492344 17 1 0 0.067401 -0.994497 1.837061 18 1 0 -1.677281 -1.002678 2.282638 19 6 0 1.405027 1.137791 -0.231127 20 6 0 1.421944 -1.143147 -0.234835 21 8 0 2.076671 0.005338 0.264448 22 8 0 1.834294 2.221169 0.131027 23 8 0 1.870273 -2.215524 0.138324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116699 0.8878170 0.6822483 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 424.8045229678 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= 12.681334 Diff= 0.835D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.334781 Diff=-0.130D+02 RMSDP= 0.524D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.238259 Diff=-0.903D+00 RMSDP= 0.243D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.378711 Diff=-0.140D+00 RMSDP= 0.305D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.339260 Diff= 0.395D-01 RMSDP= 0.130D-03. It= 6 PL= 0.671D-03 DiagD=F ESCF= -1.339669 Diff=-0.409D-03 RMSDP= 0.132D-03. It= 7 PL= 0.140D-03 DiagD=F ESCF= -1.339933 Diff=-0.264D-03 RMSDP= 0.171D-04. It= 8 PL= 0.833D-04 DiagD=F ESCF= -1.339813 Diff= 0.119D-03 RMSDP= 0.119D-04. It= 9 PL= 0.597D-04 DiagD=F ESCF= -1.339816 Diff=-0.227D-05 RMSDP= 0.250D-04. It= 10 PL= 0.964D-05 DiagD=F ESCF= -1.339822 Diff=-0.618D-05 RMSDP= 0.229D-05. It= 11 PL= 0.863D-05 DiagD=F ESCF= -1.339818 Diff= 0.370D-05 RMSDP= 0.166D-05. It= 12 PL= 0.582D-05 DiagD=F ESCF= -1.339818 Diff=-0.437D-07 RMSDP= 0.345D-05. It= 13 PL= 0.100D-05 DiagD=F ESCF= -1.339818 Diff=-0.118D-06 RMSDP= 0.407D-06. It= 14 PL= 0.945D-06 DiagD=F ESCF= -1.339818 Diff= 0.651D-07 RMSDP= 0.306D-06. 3-point extrapolation. It= 15 PL= 0.667D-06 DiagD=F ESCF= -1.339818 Diff=-0.143D-08 RMSDP= 0.730D-06. It= 16 PL= 0.250D-05 DiagD=F ESCF= -1.339818 Diff=-0.791D-09 RMSDP= 0.359D-06. It= 17 PL= 0.747D-06 DiagD=F ESCF= -1.339818 Diff= 0.152D-08 RMSDP= 0.271D-06. It= 18 PL= 0.558D-06 DiagD=F ESCF= -1.339818 Diff=-0.113D-08 RMSDP= 0.789D-06. It= 19 PL= 0.642D-07 DiagD=F ESCF= -1.339818 Diff=-0.563D-08 RMSDP= 0.216D-07. Energy= -0.049238372512 NIter= 20. Dipole moment= -2.057021 -0.003172 -0.730760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542627 -0.000322923 0.001056479 2 1 0.000757276 -0.000211943 -0.000823005 3 6 0.001052161 0.002151600 -0.001622553 4 1 0.000650032 0.000194345 -0.000824096 5 6 -0.002805889 -0.001751892 0.000594219 6 1 0.001348421 -0.000418568 -0.001073334 7 6 -0.007041750 0.002128870 0.001238084 8 1 0.001761649 -0.001211604 -0.000474355 9 6 -0.000542197 0.003090824 0.005726980 10 1 -0.002350813 -0.001440613 0.001577050 11 6 0.000808043 -0.001601136 -0.005902937 12 1 -0.000987903 -0.000382302 0.002921162 13 6 0.001395572 -0.000680676 0.000145263 14 1 0.000154910 -0.000184249 -0.000152537 15 1 0.000037876 0.000255612 0.000164394 16 6 0.001707751 0.000944692 -0.001604353 17 1 0.000758445 0.000027633 -0.000728885 18 1 0.000272806 -0.000137621 0.000126043 19 6 0.002172792 0.000224966 -0.002071985 20 6 0.003404191 -0.000078499 -0.001906133 21 8 -0.001655251 -0.001733903 0.003126622 22 8 0.000234552 0.000733753 0.000386945 23 8 -0.000590048 0.000403636 0.000120932 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041750 RMS 0.001860919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003565065 RMS 0.000853910 Search for a saddle point. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.03534 0.00196 0.00696 0.00734 0.00964 Eigenvalues --- 0.01274 0.01319 0.01659 0.01958 0.02069 Eigenvalues --- 0.02573 0.02587 0.02702 0.02787 0.03496 Eigenvalues --- 0.03824 0.04060 0.04452 0.04605 0.04964 Eigenvalues --- 0.06040 0.06445 0.06821 0.07864 0.07900 Eigenvalues --- 0.07964 0.08095 0.08901 0.08959 0.10003 Eigenvalues --- 0.10254 0.12756 0.12800 0.13377 0.16414 Eigenvalues --- 0.16930 0.17084 0.20650 0.23872 0.25665 Eigenvalues --- 0.27792 0.28197 0.29336 0.31329 0.31669 Eigenvalues --- 0.32129 0.32319 0.33036 0.33948 0.34757 Eigenvalues --- 0.36439 0.36479 0.37087 0.38418 0.40376 Eigenvalues --- 0.45238 0.45814 0.54203 0.74030 0.76150 Eigenvalues --- 0.89998 1.24564 1.262921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00128 0.06649 -0.08002 0.00122 -0.07926 R6 R7 R8 R9 R10 1 -0.01733 0.40541 0.25352 -0.00981 0.08737 R11 R12 R13 R14 R15 1 0.20484 -0.01713 0.42222 0.26830 -0.01162 R16 R17 R18 R19 R20 1 0.08839 0.21897 -0.03630 -0.08282 0.03993 R21 R22 R23 R24 R25 1 -0.03547 0.03780 0.00161 0.00054 0.00243 R26 R27 R28 R29 R30 1 -0.00631 0.00149 0.00050 -0.01684 0.00447 R31 R32 R33 A1 A2 1 0.00094 0.00473 0.00096 -0.02527 0.01436 A3 A4 A5 A6 A7 1 0.00425 -0.02541 0.00412 0.01403 0.01147 A8 A9 A10 A11 A12 1 0.04135 0.00624 0.01628 0.04377 0.01187 A13 A14 A15 A16 A17 1 0.04310 0.03746 0.00740 0.05120 0.01304 A18 A19 A20 A21 A22 1 0.04718 -0.00108 -0.00509 0.00327 0.00064 A23 A24 A25 A26 A27 1 -0.00051 0.00256 0.00346 -0.00127 -0.00487 A28 A29 A30 A31 A32 1 -0.00068 0.00246 0.00070 -0.00762 0.00610 A33 A34 A35 A36 A37 1 0.00247 -0.00515 0.00447 0.00161 -0.00800 D1 D2 D3 D4 D5 1 -0.00041 -0.05063 0.05004 -0.00017 -0.02874 D6 D7 D8 D9 D10 1 0.14071 -0.08285 0.08659 0.07919 -0.08641 D11 D12 D13 D14 D15 1 0.02496 -0.14065 0.08028 0.07958 0.08213 D16 D17 D18 D19 D20 1 -0.07793 -0.07864 -0.07609 -0.08330 -0.08594 D21 D22 D23 D24 D25 1 -0.08423 0.07986 0.07722 0.07893 0.00542 D26 D27 D28 D29 D30 1 -0.20783 0.21317 -0.00008 0.19439 0.13992 D31 D32 D33 D34 D35 1 -0.00387 -0.05834 0.00387 0.05866 -0.19958 D36 D37 D38 D39 D40 1 -0.14479 0.00336 0.00373 0.00562 0.00275 D41 D42 D43 D44 D45 1 0.00311 0.00500 0.00077 0.00114 0.00303 D46 D47 D48 D49 1 -0.00606 -0.04949 0.00578 0.04843 RFO step: Lambda0=9.955096704D-05 Lambda=-2.62197606D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.04174653 RMS(Int)= 0.00081531 Iteration 2 RMS(Cart)= 0.00096680 RMS(Int)= 0.00015229 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00015229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 0.00004 0.00000 0.00041 0.00041 2.07729 R2 2.64776 -0.00053 0.00000 -0.00468 -0.00482 2.64294 R3 2.63511 -0.00073 0.00000 -0.00108 -0.00111 2.63400 R4 2.07726 0.00008 0.00000 0.00039 0.00039 2.07765 R5 2.62423 0.00164 0.00000 0.00837 0.00827 2.63250 R6 2.08068 0.00099 0.00000 0.00313 0.00297 2.08365 R7 4.23946 -0.00071 0.00000 -0.08795 -0.08768 4.15178 R8 4.79574 -0.00357 0.00000 -0.17510 -0.17544 4.62030 R9 2.81431 0.00004 0.00000 -0.00136 -0.00151 2.81280 R10 5.28328 0.00216 0.00000 0.07578 0.07558 5.35886 R11 4.98145 -0.00054 0.00000 -0.08645 -0.08615 4.89530 R12 2.08649 -0.00078 0.00000 -0.00394 -0.00421 2.08229 R13 4.05322 0.00128 0.00000 0.02486 0.02467 4.07789 R14 4.58775 -0.00027 0.00000 -0.03809 -0.03817 4.54958 R15 2.81650 0.00050 0.00000 0.00075 0.00080 2.81729 R16 5.29505 0.00114 0.00000 0.05119 0.05108 5.34612 R17 4.82546 -0.00032 0.00000 -0.00255 -0.00206 4.82340 R18 2.05949 0.00197 0.00000 0.00601 0.00616 2.06565 R19 2.66135 -0.00192 0.00000 -0.00534 -0.00500 2.65635 R20 2.80422 -0.00069 0.00000 0.00557 0.00567 2.80989 R21 2.07273 -0.00204 0.00000 -0.00737 -0.00733 2.06540 R22 2.81354 0.00098 0.00000 0.00087 0.00101 2.81455 R23 2.12303 0.00014 0.00000 0.00055 0.00052 2.12355 R24 2.12824 0.00016 0.00000 0.00003 0.00003 2.12827 R25 2.87684 0.00002 0.00000 -0.00008 -0.00021 2.87663 R26 4.55728 0.00047 0.00000 0.01546 0.01536 4.57263 R27 2.12234 0.00000 0.00000 0.00148 0.00151 2.12385 R28 2.12902 -0.00005 0.00000 -0.00081 -0.00081 2.12821 R29 4.68623 -0.00169 0.00000 -0.09770 -0.09760 4.58862 R30 2.65851 0.00139 0.00000 0.00414 0.00411 2.66262 R31 2.30603 0.00085 0.00000 0.00054 0.00054 2.30657 R32 2.67045 -0.00069 0.00000 -0.00553 -0.00562 2.66483 R33 2.30689 -0.00053 0.00000 -0.00039 -0.00039 2.30651 A1 2.10239 0.00005 0.00000 -0.00052 -0.00057 2.10182 A2 2.11038 0.00029 0.00000 -0.00112 -0.00114 2.10924 A3 2.06120 -0.00046 0.00000 -0.00065 -0.00074 2.06046 A4 2.10213 -0.00043 0.00000 -0.00191 -0.00187 2.10025 A5 2.05826 0.00047 0.00000 0.00485 0.00474 2.06300 A6 2.11183 -0.00006 0.00000 -0.00375 -0.00371 2.10813 A7 2.10649 -0.00016 0.00000 -0.00607 -0.00614 2.10035 A8 2.08737 0.00036 0.00000 0.00413 0.00415 2.09151 A9 2.01858 0.00043 0.00000 0.00654 0.00655 2.02513 A10 2.09257 0.00019 0.00000 0.00966 0.00914 2.10171 A11 2.07502 0.00104 0.00000 0.00928 0.00917 2.08419 A12 2.01867 -0.00049 0.00000 0.00237 0.00183 2.02050 A13 2.20070 -0.00055 0.00000 0.00196 0.00171 2.20241 A14 2.11922 -0.00095 0.00000 -0.01395 -0.01391 2.10531 A15 1.87024 0.00146 0.00000 0.00084 0.00063 1.87087 A16 2.18002 0.00121 0.00000 0.01824 0.01816 2.19818 A17 1.86717 -0.00091 0.00000 -0.00088 -0.00109 1.86608 A18 2.09828 0.00026 0.00000 -0.00015 -0.00050 2.09778 A19 1.92972 0.00004 0.00000 -0.00447 -0.00446 1.92527 A20 1.86802 -0.00031 0.00000 0.00167 0.00173 1.86975 A21 1.98019 0.00018 0.00000 0.00223 0.00216 1.98235 A22 1.85453 0.00016 0.00000 0.00203 0.00200 1.85653 A23 1.92424 -0.00023 0.00000 -0.00335 -0.00338 1.92085 A24 1.90180 0.00017 0.00000 0.00218 0.00224 1.90404 A25 1.97988 -0.00029 0.00000 0.00129 0.00116 1.98104 A26 1.93018 0.00012 0.00000 -0.00557 -0.00552 1.92466 A27 1.86515 0.00039 0.00000 0.00812 0.00809 1.87325 A28 1.92369 0.00021 0.00000 -0.00286 -0.00290 1.92079 A29 1.90374 -0.00013 0.00000 0.00135 0.00143 1.90517 A30 1.85595 -0.00030 0.00000 -0.00208 -0.00206 1.85389 A31 1.90139 0.00014 0.00000 0.00212 0.00204 1.90344 A32 2.35279 -0.00005 0.00000 -0.00001 -0.00002 2.35276 A33 2.02881 -0.00007 0.00000 -0.00182 -0.00184 2.02697 A34 1.90014 -0.00001 0.00000 0.00205 0.00181 1.90195 A35 2.36115 -0.00015 0.00000 -0.00585 -0.00580 2.35535 A36 2.02170 0.00018 0.00000 0.00414 0.00419 2.02589 A37 1.88447 -0.00060 0.00000 -0.00177 -0.00206 1.88241 D1 0.00630 -0.00020 0.00000 -0.00644 -0.00647 -0.00017 D2 2.99088 -0.00030 0.00000 -0.01253 -0.01265 2.97823 D3 -2.99116 0.00067 0.00000 0.01144 0.01152 -2.97964 D4 -0.00658 0.00058 0.00000 0.00534 0.00534 -0.00124 D5 0.00292 -0.00002 0.00000 -0.01605 -0.01630 -0.01338 D6 2.66615 0.00156 0.00000 0.03382 0.03391 2.70006 D7 2.99969 -0.00092 0.00000 -0.03396 -0.03432 2.96537 D8 -0.62027 0.00066 0.00000 0.01591 0.01589 -0.60438 D9 -2.93680 0.00039 0.00000 -0.00657 -0.00646 -2.94326 D10 0.61699 -0.00148 0.00000 -0.02091 -0.02081 0.59618 D11 0.04686 0.00026 0.00000 -0.01252 -0.01249 0.03437 D12 -2.68253 -0.00161 0.00000 -0.02686 -0.02685 -2.70938 D13 -0.57095 0.00122 0.00000 0.01390 0.01383 -0.55712 D14 -2.74253 0.00107 0.00000 0.02108 0.02110 -2.72143 D15 1.52768 0.00114 0.00000 0.02187 0.02188 1.54956 D16 2.96281 -0.00043 0.00000 0.00313 0.00296 2.96577 D17 0.79123 -0.00057 0.00000 0.01031 0.01022 0.80145 D18 -1.22175 -0.00050 0.00000 0.01110 0.01101 -1.21075 D19 2.78539 -0.00097 0.00000 -0.02763 -0.02766 2.75773 D20 -1.48514 -0.00094 0.00000 -0.02659 -0.02663 -1.51177 D21 0.61321 -0.00084 0.00000 -0.02138 -0.02133 0.59188 D22 -0.81486 0.00070 0.00000 0.02203 0.02212 -0.79273 D23 1.19780 0.00073 0.00000 0.02307 0.02316 1.22096 D24 -2.98704 0.00084 0.00000 0.02829 0.02846 -2.95858 D25 -0.08119 0.00064 0.00000 0.04458 0.04487 -0.03632 D26 -2.67723 -0.00034 0.00000 0.01484 0.01512 -2.66212 D27 2.60997 0.00039 0.00000 0.01544 0.01551 2.62548 D28 0.01393 -0.00060 0.00000 -0.01430 -0.01424 -0.00031 D29 2.67656 0.00112 0.00000 0.01346 0.01351 2.69006 D30 -0.44195 -0.00054 0.00000 -0.00610 -0.00607 -0.44801 D31 -0.04010 0.00127 0.00000 0.03623 0.03631 -0.00379 D32 3.12458 -0.00038 0.00000 0.01666 0.01674 3.14132 D33 0.01674 -0.00029 0.00000 -0.01238 -0.01242 0.00433 D34 3.13540 0.00084 0.00000 0.00473 0.00465 3.14004 D35 -2.60991 -0.00160 0.00000 -0.04736 -0.04713 -2.65704 D36 0.50874 -0.00047 0.00000 -0.03025 -0.03007 0.47868 D37 -0.03126 0.00040 0.00000 0.00871 0.00861 -0.02265 D38 2.14383 0.00050 0.00000 0.00007 -0.00006 2.14377 D39 -2.10787 0.00018 0.00000 -0.00328 -0.00336 -2.11123 D40 -2.20641 0.00039 0.00000 0.01556 0.01552 -2.19088 D41 -0.03132 0.00049 0.00000 0.00692 0.00685 -0.02446 D42 2.00017 0.00017 0.00000 0.00357 0.00355 2.00372 D43 2.04783 0.00023 0.00000 0.01373 0.01373 2.06156 D44 -2.06027 0.00033 0.00000 0.00510 0.00506 -2.05521 D45 -0.02878 0.00001 0.00000 0.00175 0.00175 -0.02702 D46 -0.04185 0.00112 0.00000 0.03510 0.03516 -0.00669 D47 3.11789 0.00022 0.00000 0.02154 0.02166 3.13955 D48 0.05055 -0.00151 0.00000 -0.04408 -0.04407 0.00649 D49 -3.10909 -0.00021 0.00000 -0.02893 -0.02879 -3.13788 Item Value Threshold Converged? Maximum Force 0.003565 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.166138 0.001800 NO RMS Displacement 0.041783 0.001200 NO Predicted change in Energy=-1.320080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217910 0.690036 -0.774027 2 1 0 -2.803765 1.238745 -1.525060 3 6 0 -2.219873 -0.708449 -0.757579 4 1 0 -2.808056 -1.271641 -1.496253 5 6 0 -1.314262 -1.358255 0.078025 6 1 0 -1.152433 -2.445053 -0.013939 7 6 0 -1.309737 1.354054 0.048850 8 1 0 -1.157104 2.440711 -0.051443 9 6 0 0.398012 -0.693987 -1.127707 10 1 0 0.050841 -1.324885 -1.950077 11 6 0 0.398283 0.711475 -1.102842 12 1 0 0.080100 1.367638 -1.916955 13 6 0 -0.961615 0.770474 1.375828 14 1 0 0.028552 1.167565 1.728909 15 1 0 -1.731326 1.137166 2.111679 16 6 0 -0.947609 -0.751670 1.386900 17 1 0 0.058227 -1.125382 1.721227 18 1 0 -1.689985 -1.122581 2.148236 19 6 0 1.500047 1.128643 -0.191586 20 6 0 1.496452 -1.149586 -0.235059 21 8 0 2.143443 -0.020725 0.308684 22 8 0 1.942467 2.200864 0.188460 23 8 0 1.935711 -2.235970 0.106357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099253 0.000000 3 C 1.398583 2.172907 0.000000 4 H 2.172109 2.510555 1.099447 0.000000 5 C 2.395426 3.396014 1.393058 2.171928 0.000000 6 H 3.397316 4.310539 2.169843 2.513014 1.102622 7 C 1.393853 2.173156 2.394283 3.395081 2.712469 8 H 2.170783 2.515504 3.397840 4.312154 3.804419 9 C 2.980546 3.760946 2.643960 3.278472 2.197026 10 H 3.254263 3.860261 2.637837 2.895183 2.444958 11 C 2.636862 3.272520 2.998355 3.790532 2.934458 12 H 2.654483 2.913223 3.308196 3.935000 3.654406 13 C 2.491310 3.468133 2.884762 3.978495 2.517963 14 H 3.396957 4.314557 3.841545 4.939407 3.302777 15 H 2.960404 3.792929 3.446392 4.469773 3.246047 16 C 2.891675 3.985797 2.493855 3.470476 1.488467 17 H 3.834427 4.931376 3.392352 4.311513 2.153618 18 H 3.479067 4.506603 2.982625 3.815050 2.117188 19 C 3.788776 4.507003 4.187250 5.101301 3.765327 20 C 4.179854 5.085282 3.778717 4.487126 2.835786 21 O 4.549598 5.424366 4.544051 5.416634 3.714554 22 O 4.529649 5.136977 5.165672 6.120785 4.825537 23 O 5.156467 6.099000 4.510940 5.099178 3.366529 6 7 8 9 10 6 H 0.000000 7 C 3.802880 0.000000 8 H 4.885909 1.101898 0.000000 9 C 2.590481 2.914647 3.661019 0.000000 10 H 2.539936 3.608822 4.386759 1.093093 0.000000 11 C 3.681589 2.157924 2.552435 1.405682 2.232775 12 H 4.435901 2.407535 2.482397 2.230308 2.692885 13 C 3.508201 1.490847 2.205677 3.203267 4.059217 14 H 4.181298 2.156014 2.489244 3.429597 4.443843 15 H 4.205432 2.116611 2.589992 4.287287 5.073035 16 C 2.207226 2.521028 3.507707 2.852590 3.529999 17 H 2.493597 3.288734 4.163701 2.901376 3.676729 18 H 2.590925 3.268903 4.221327 3.908354 4.457306 19 C 4.454044 2.829047 2.966752 2.326539 3.348476 20 C 2.956978 3.771408 4.468256 1.486931 2.249847 21 O 4.104174 3.725853 4.133034 2.358608 3.343922 22 O 5.586046 3.363541 3.118079 3.535223 4.536794 23 O 3.097551 4.839888 5.609077 2.503027 2.934576 11 12 13 14 15 11 C 0.000000 12 H 1.092963 0.000000 13 C 2.827828 3.504882 0.000000 14 H 2.891978 3.651714 1.123734 0.000000 15 H 3.879381 4.423152 1.126231 1.801280 0.000000 16 C 3.186069 4.057475 1.522248 2.180212 2.169612 17 H 3.386008 4.410442 2.180285 2.293152 2.911026 18 H 4.277165 5.085290 2.170436 2.893782 2.260421 19 C 1.489397 2.247280 2.940213 2.419734 3.968233 20 C 2.328642 3.342341 3.510510 3.373587 4.599453 21 O 2.360955 3.337425 3.377303 2.811020 4.427791 22 O 2.504046 2.931800 3.448123 2.665288 4.281002 23 O 3.537412 4.530240 4.364030 4.225397 5.370896 16 17 18 19 20 16 C 0.000000 17 H 1.123895 0.000000 18 H 1.126202 1.799608 0.000000 19 C 3.466729 3.289122 4.551822 0.000000 20 C 2.960156 2.428196 3.979222 2.278647 0.000000 21 O 3.354315 2.750213 4.392403 1.408998 1.410170 22 O 4.301889 4.118695 5.299124 1.220585 3.406437 23 O 3.486613 2.714067 4.307503 3.405759 1.220550 21 22 23 21 O 0.000000 22 O 2.233899 0.000000 23 O 2.234143 4.437599 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 -2.310660 0.664291 -0.685994 2 1 0 -2.925524 1.195062 -1.426657 3 6 0 -2.301057 -0.733646 -0.644575 4 1 0 -2.909078 -1.314358 -1.353001 5 6 0 -1.363010 -1.361638 0.171699 6 1 0 -1.195780 -2.448713 0.093749 7 6 0 -1.380825 1.349662 0.094070 8 1 0 -1.240184 2.435411 -0.030619 9 6 0 0.302842 -0.706822 -1.102301 10 1 0 -0.066564 -1.354987 -1.901222 11 6 0 0.292870 0.698825 -1.102504 12 1 0 -0.057427 1.337836 -1.917074 13 6 0 -0.984084 0.792704 1.418842 14 1 0 0.014142 1.203306 1.731459 15 1 0 -1.731707 1.167022 2.173389 16 6 0 -0.957727 -0.728848 1.456556 17 1 0 0.061605 -1.089128 1.763642 18 1 0 -1.671372 -1.091335 2.248797 19 6 0 1.421073 1.140398 -0.236205 20 6 0 1.433977 -1.138211 -0.238936 21 8 0 2.089818 0.004970 0.262652 22 8 0 1.867454 2.222503 0.109659 23 8 0 1.892915 -2.215022 0.106891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197957 0.8795318 0.6747481 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 424.5522847509 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= 12.594803 Diff= 0.826D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.374445 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.271548 Diff=-0.897D+00 RMSDP= 0.241D-02. It= 4 PL= 0.328D-02 DiagD=F ESCF= -1.410154 Diff=-0.139D+00 RMSDP= 0.300D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -1.371182 Diff= 0.390D-01 RMSDP= 0.123D-03. It= 6 PL= 0.654D-03 DiagD=F ESCF= -1.371565 Diff=-0.383D-03 RMSDP= 0.116D-03. It= 7 PL= 0.158D-03 DiagD=F ESCF= -1.371785 Diff=-0.221D-03 RMSDP= 0.107D-04. It= 8 PL= 0.805D-04 DiagD=F ESCF= -1.371685 Diff= 0.101D-03 RMSDP= 0.663D-05. It= 9 PL= 0.539D-04 DiagD=F ESCF= -1.371686 Diff=-0.826D-06 RMSDP= 0.124D-04. It= 10 PL= 0.792D-05 DiagD=F ESCF= -1.371687 Diff=-0.176D-05 RMSDP= 0.992D-06. It= 11 PL= 0.708D-05 DiagD=F ESCF= -1.371686 Diff= 0.107D-05 RMSDP= 0.647D-06. It= 12 PL= 0.418D-05 DiagD=F ESCF= -1.371686 Diff=-0.732D-08 RMSDP= 0.121D-05. It= 13 PL= 0.100D-05 DiagD=F ESCF= -1.371686 Diff=-0.157D-07 RMSDP= 0.153D-06. It= 14 PL= 0.492D-06 DiagD=F ESCF= -1.371686 Diff= 0.845D-08 RMSDP= 0.113D-06. It= 15 PL= 0.405D-06 DiagD=F ESCF= -1.371686 Diff=-0.124D-09 RMSDP= 0.242D-06. It= 16 PL= 0.824D-07 DiagD=F ESCF= -1.371686 Diff=-0.666D-09 RMSDP= 0.283D-07. Energy= -0.050409528864 NIter= 17. Dipole moment= -2.064825 -0.004216 -0.708330 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244284 -0.000267203 0.000547917 2 1 0.000193250 -0.000076692 -0.000261883 3 6 0.000866679 -0.000148861 0.000474413 4 1 0.000251080 0.000038635 -0.000257276 5 6 -0.002308256 -0.000183752 -0.000992085 6 1 0.000544914 0.000475987 -0.000008544 7 6 -0.002582879 -0.000013832 0.001891092 8 1 0.000441794 0.000215104 -0.000172791 9 6 -0.000339847 -0.002853516 -0.000437174 10 1 -0.000098276 0.000152608 0.000899668 11 6 0.001475113 0.001749091 -0.001655071 12 1 -0.000211957 0.000169423 -0.000011246 13 6 0.000094963 0.000033157 -0.000269311 14 1 0.000016697 -0.000009342 -0.000026751 15 1 0.000133727 0.000051023 0.000119706 16 6 0.000656161 0.000384909 -0.000115390 17 1 0.000221490 -0.000006878 -0.000117874 18 1 -0.000066093 -0.000003716 -0.000031513 19 6 0.000777475 0.000862400 0.000017674 20 6 0.000355887 -0.000497858 -0.000083228 21 8 -0.000633882 -0.000000988 0.000804751 22 8 -0.000024739 -0.000248470 -0.000189014 23 8 -0.000007584 0.000178773 -0.000126070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853516 RMS 0.000762385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002276578 RMS 0.000345441 Search for a saddle point. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.03424 0.00195 0.00694 0.00730 0.00967 Eigenvalues --- 0.01272 0.01316 0.01687 0.01961 0.02229 Eigenvalues --- 0.02560 0.02577 0.02716 0.02816 0.03496 Eigenvalues --- 0.03820 0.04059 0.04442 0.04597 0.04981 Eigenvalues --- 0.06011 0.06424 0.06733 0.07849 0.07898 Eigenvalues --- 0.07952 0.08087 0.08889 0.08945 0.09980 Eigenvalues --- 0.10228 0.12680 0.12731 0.13360 0.16227 Eigenvalues --- 0.16910 0.17050 0.20623 0.23837 0.25766 Eigenvalues --- 0.27679 0.28144 0.29322 0.31335 0.31616 Eigenvalues --- 0.32097 0.32319 0.33029 0.33943 0.34639 Eigenvalues --- 0.36417 0.36442 0.37064 0.38411 0.40373 Eigenvalues --- 0.45175 0.45807 0.54229 0.74001 0.75899 Eigenvalues --- 0.89902 1.24525 1.262851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00127 0.06642 -0.07992 0.00128 -0.07654 R6 R7 R8 R9 R10 1 -0.01580 0.40188 0.22591 -0.01227 0.11065 R11 R12 R13 R14 R15 1 0.19918 -0.01782 0.41417 0.23888 -0.00950 R16 R17 R18 R19 R20 1 0.10800 0.20600 -0.03523 -0.08994 0.04058 R21 R22 R23 R24 R25 1 -0.03824 0.03922 0.00168 0.00045 0.00299 R26 R27 R28 R29 R30 1 -0.01538 0.00192 0.00027 -0.03346 0.00498 R31 R32 R33 A1 A2 1 0.00120 0.00368 0.00098 -0.02557 0.01357 A3 A4 A5 A6 A7 1 0.00408 -0.02649 0.00582 0.01279 0.00795 A8 A9 A10 A11 A12 1 0.04190 0.01067 0.01529 0.04275 0.00899 A13 A14 A15 A16 A17 1 0.04823 0.03714 0.01039 0.05376 0.01139 A18 A19 A20 A21 A22 1 0.04148 -0.00303 -0.00457 0.00494 0.00142 A23 A24 A25 A26 A27 1 -0.00139 0.00244 0.00333 -0.00304 -0.00251 A28 A29 A30 A31 A32 1 -0.00145 0.00317 0.00039 -0.00634 0.00482 A33 A34 A35 A36 A37 1 0.00178 -0.00588 0.00339 0.00265 -0.00954 D1 D2 D3 D4 D5 1 -0.00100 -0.05377 0.05225 -0.00052 -0.02958 D6 D7 D8 D9 D10 1 0.15007 -0.08688 0.09278 0.08350 -0.09288 D11 D12 D13 D14 D15 1 0.02666 -0.14973 0.08948 0.09128 0.09379 D16 D17 D18 D19 D20 1 -0.07856 -0.07676 -0.07424 -0.08768 -0.09011 D21 D22 D23 D24 D25 1 -0.08716 0.08488 0.08246 0.08541 0.00378 D26 D27 D28 D29 D30 1 -0.21484 0.21638 -0.00224 0.20690 0.14702 D31 D32 D33 D34 D35 1 0.00428 -0.05559 -0.00050 0.05842 -0.20908 D36 D37 D38 D39 D40 1 -0.15015 -0.00073 -0.00340 -0.00192 0.00070 D41 D42 D43 D44 D45 1 -0.00198 -0.00050 -0.00164 -0.00432 -0.00284 D46 D47 D48 D49 1 0.00326 -0.04333 -0.00464 0.04254 RFO step: Lambda0=5.633694525D-05 Lambda=-2.17836691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02162226 RMS(Int)= 0.00021030 Iteration 2 RMS(Cart)= 0.00023963 RMS(Int)= 0.00002673 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07729 0.00004 0.00000 0.00031 0.00031 2.07759 R2 2.64294 -0.00018 0.00000 -0.00299 -0.00299 2.63995 R3 2.63400 -0.00027 0.00000 0.00254 0.00254 2.63654 R4 2.07765 0.00002 0.00000 0.00004 0.00004 2.07769 R5 2.63250 -0.00110 0.00000 -0.00011 -0.00011 2.63239 R6 2.08365 -0.00007 0.00000 -0.00143 -0.00145 2.08221 R7 4.15178 0.00019 0.00000 -0.05706 -0.05713 4.09465 R8 4.62030 -0.00020 0.00000 -0.06511 -0.06507 4.55523 R9 2.81280 0.00044 0.00000 0.00458 0.00458 2.81737 R10 5.35886 0.00049 0.00000 0.00172 0.00175 5.36060 R11 4.89530 -0.00060 0.00000 -0.05789 -0.05786 4.83744 R12 2.08229 0.00032 0.00000 0.00095 0.00093 2.08321 R13 4.07789 0.00072 0.00000 0.01332 0.01321 4.09109 R14 4.54958 0.00100 0.00000 0.01712 0.01715 4.56673 R15 2.81729 -0.00041 0.00000 -0.00341 -0.00341 2.81388 R16 5.34612 0.00012 0.00000 0.00145 0.00148 5.34760 R17 4.82340 -0.00006 0.00000 0.01104 0.01108 4.83448 R18 2.06565 -0.00064 0.00000 -0.00118 -0.00120 2.06445 R19 2.65635 0.00228 0.00000 0.01235 0.01237 2.66872 R20 2.80989 -0.00014 0.00000 0.00033 0.00032 2.81022 R21 2.06540 -0.00027 0.00000 0.00058 0.00056 2.06596 R22 2.81455 0.00036 0.00000 -0.00312 -0.00315 2.81141 R23 2.12355 0.00006 0.00000 0.00046 0.00046 2.12401 R24 2.12827 0.00000 0.00000 -0.00021 -0.00021 2.12805 R25 2.87663 -0.00007 0.00000 -0.00048 -0.00048 2.87615 R26 4.57263 0.00019 0.00000 -0.00348 -0.00347 4.56916 R27 2.12385 0.00006 0.00000 0.00014 0.00013 2.12399 R28 2.12821 0.00002 0.00000 -0.00013 -0.00013 2.12809 R29 4.58862 -0.00035 0.00000 -0.02517 -0.02518 4.56344 R30 2.66262 0.00030 0.00000 0.00032 0.00030 2.66292 R31 2.30657 -0.00029 0.00000 -0.00016 -0.00016 2.30641 R32 2.66483 0.00040 0.00000 -0.00172 -0.00172 2.66311 R33 2.30651 -0.00020 0.00000 -0.00001 -0.00001 2.30650 A1 2.10182 -0.00017 0.00000 -0.00088 -0.00088 2.10094 A2 2.10924 -0.00001 0.00000 -0.00149 -0.00150 2.10774 A3 2.06046 0.00015 0.00000 0.00168 0.00168 2.06214 A4 2.10025 0.00001 0.00000 0.00170 0.00170 2.10195 A5 2.06300 -0.00002 0.00000 -0.00157 -0.00156 2.06144 A6 2.10813 0.00001 0.00000 -0.00006 -0.00006 2.10807 A7 2.10035 0.00023 0.00000 0.00642 0.00639 2.10675 A8 2.09151 0.00017 0.00000 -0.00277 -0.00281 2.08870 A9 2.02513 -0.00028 0.00000 -0.00708 -0.00706 2.01807 A10 2.10171 0.00006 0.00000 -0.00103 -0.00107 2.10064 A11 2.08419 0.00023 0.00000 0.00353 0.00349 2.08768 A12 2.02050 -0.00011 0.00000 0.00277 0.00276 2.02326 A13 2.20241 0.00022 0.00000 -0.00271 -0.00282 2.19959 A14 2.10531 0.00005 0.00000 -0.00364 -0.00375 2.10157 A15 1.87087 -0.00019 0.00000 -0.00393 -0.00398 1.86689 A16 2.19818 0.00029 0.00000 0.00035 0.00033 2.19851 A17 1.86608 -0.00017 0.00000 0.00031 0.00032 1.86641 A18 2.09778 0.00014 0.00000 0.00340 0.00338 2.10116 A19 1.92527 0.00000 0.00000 -0.00065 -0.00064 1.92463 A20 1.86975 0.00013 0.00000 0.00307 0.00308 1.87283 A21 1.98235 -0.00023 0.00000 -0.00224 -0.00228 1.98008 A22 1.85653 -0.00003 0.00000 -0.00101 -0.00101 1.85552 A23 1.92085 0.00012 0.00000 -0.00073 -0.00073 1.92012 A24 1.90404 0.00002 0.00000 0.00176 0.00179 1.90582 A25 1.98104 0.00005 0.00000 0.00186 0.00180 1.98284 A26 1.92466 0.00003 0.00000 -0.00163 -0.00161 1.92305 A27 1.87325 -0.00002 0.00000 -0.00038 -0.00036 1.87288 A28 1.92079 0.00001 0.00000 0.00005 0.00005 1.92083 A29 1.90517 -0.00007 0.00000 -0.00114 -0.00111 1.90406 A30 1.85389 -0.00001 0.00000 0.00120 0.00119 1.85509 A31 1.90344 -0.00019 0.00000 0.00010 0.00008 1.90352 A32 2.35276 0.00009 0.00000 0.00065 0.00066 2.35343 A33 2.02697 0.00010 0.00000 -0.00075 -0.00074 2.02623 A34 1.90195 0.00002 0.00000 0.00174 0.00174 1.90369 A35 2.35535 0.00000 0.00000 -0.00138 -0.00139 2.35396 A36 2.02589 -0.00001 0.00000 -0.00036 -0.00036 2.02552 A37 1.88241 0.00053 0.00000 0.00187 0.00184 1.88425 D1 -0.00017 -0.00009 0.00000 0.00006 0.00005 -0.00012 D2 2.97823 -0.00016 0.00000 0.00053 0.00054 2.97877 D3 -2.97964 0.00010 0.00000 0.00495 0.00494 -2.97470 D4 -0.00124 0.00003 0.00000 0.00543 0.00543 0.00418 D5 -0.01338 -0.00007 0.00000 -0.01015 -0.01016 -0.02354 D6 2.70006 0.00037 0.00000 0.00448 0.00448 2.70454 D7 2.96537 -0.00028 0.00000 -0.01501 -0.01500 2.95037 D8 -0.60438 0.00016 0.00000 -0.00038 -0.00036 -0.60474 D9 -2.94326 -0.00012 0.00000 -0.01174 -0.01178 -2.95504 D10 0.59618 -0.00039 0.00000 -0.00028 -0.00029 0.59589 D11 0.03437 -0.00018 0.00000 -0.01109 -0.01112 0.02325 D12 -2.70938 -0.00046 0.00000 0.00037 0.00037 -2.70900 D13 -0.55712 0.00028 0.00000 -0.01422 -0.01423 -0.57135 D14 -2.72143 0.00021 0.00000 -0.01439 -0.01438 -2.73581 D15 1.54956 0.00021 0.00000 -0.01475 -0.01475 1.53480 D16 2.96577 -0.00009 0.00000 -0.00618 -0.00623 2.95953 D17 0.80145 -0.00016 0.00000 -0.00635 -0.00638 0.79507 D18 -1.21075 -0.00016 0.00000 -0.00672 -0.00676 -1.21750 D19 2.75773 -0.00035 0.00000 -0.01753 -0.01755 2.74018 D20 -1.51177 -0.00031 0.00000 -0.01736 -0.01737 -1.52913 D21 0.59188 -0.00034 0.00000 -0.01441 -0.01441 0.57748 D22 -0.79273 0.00011 0.00000 -0.00449 -0.00447 -0.79720 D23 1.22096 0.00014 0.00000 -0.00431 -0.00428 1.21668 D24 -2.95858 0.00012 0.00000 -0.00136 -0.00133 -2.95990 D25 -0.03632 0.00031 0.00000 0.03051 0.03050 -0.00583 D26 -2.66212 -0.00024 0.00000 0.02154 0.02150 -2.64061 D27 2.62548 0.00049 0.00000 0.00749 0.00752 2.63300 D28 -0.00031 -0.00007 0.00000 -0.00147 -0.00147 -0.00178 D29 2.69006 0.00046 0.00000 -0.01299 -0.01295 2.67712 D30 -0.44801 0.00016 0.00000 -0.01164 -0.01162 -0.45963 D31 -0.00379 0.00024 0.00000 0.00817 0.00816 0.00437 D32 3.14132 -0.00006 0.00000 0.00951 0.00949 -3.13238 D33 0.00433 -0.00013 0.00000 -0.00570 -0.00568 -0.00135 D34 3.14004 0.00019 0.00000 -0.00374 -0.00372 3.13632 D35 -2.65704 -0.00070 0.00000 -0.01304 -0.01306 -2.67010 D36 0.47868 -0.00038 0.00000 -0.01108 -0.01110 0.46757 D37 -0.02265 -0.00002 0.00000 0.01970 0.01970 -0.00295 D38 2.14377 0.00007 0.00000 0.01896 0.01895 2.16272 D39 -2.11123 0.00002 0.00000 0.01978 0.01977 -2.09146 D40 -2.19088 0.00006 0.00000 0.02277 0.02278 -2.16810 D41 -0.02446 0.00014 0.00000 0.02203 0.02203 -0.00243 D42 2.00372 0.00010 0.00000 0.02284 0.02285 2.02658 D43 2.06156 0.00001 0.00000 0.02338 0.02338 2.08494 D44 -2.05521 0.00009 0.00000 0.02263 0.02263 -2.03258 D45 -0.02702 0.00005 0.00000 0.02345 0.02345 -0.00357 D46 -0.00669 0.00028 0.00000 0.01079 0.01078 0.00409 D47 3.13955 0.00002 0.00000 0.00924 0.00923 -3.13440 D48 0.00649 -0.00032 0.00000 -0.01170 -0.01170 -0.00521 D49 -3.13788 -0.00008 0.00000 -0.01276 -0.01275 3.13256 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.084687 0.001800 NO RMS Displacement 0.021599 0.001200 NO Predicted change in Energy=-8.290289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220882 0.698776 -0.767078 2 1 0 -2.806883 1.256117 -1.511853 3 6 0 -2.221017 -0.698225 -0.769617 4 1 0 -2.806893 -1.253724 -1.515940 5 6 0 -1.315353 -1.356188 0.059426 6 1 0 -1.154229 -2.442264 -0.033116 7 6 0 -1.310536 1.355447 0.061546 8 1 0 -1.151374 2.441896 -0.036216 9 6 0 0.393142 -0.707156 -1.104534 10 1 0 0.058522 -1.350957 -1.921245 11 6 0 0.392355 0.705070 -1.106367 12 1 0 0.061285 1.345884 -1.927931 13 6 0 -0.953750 0.761239 1.379450 14 1 0 0.045502 1.145203 1.722074 15 1 0 -1.708574 1.130893 2.128942 16 6 0 -0.954269 -0.760755 1.377692 17 1 0 0.045284 -1.146933 1.716901 18 1 0 -1.707135 -1.129761 2.129494 19 6 0 1.497908 1.140260 -0.210986 20 6 0 1.500142 -1.139302 -0.210512 21 8 0 2.140980 0.001279 0.313331 22 8 0 1.943982 2.219554 0.143646 23 8 0 1.950253 -2.217166 0.143524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099416 0.000000 3 C 1.397003 2.171084 0.000000 4 H 2.171741 2.509844 1.099468 0.000000 5 C 2.392899 3.393776 1.393002 2.171858 0.000000 6 H 3.397438 4.312302 2.173049 2.518471 1.101856 7 C 1.395194 2.173594 2.395282 3.396370 2.711640 8 H 2.171745 2.514814 3.397407 4.311373 3.802825 9 C 2.987248 3.776310 2.635542 3.272342 2.166795 10 H 3.275544 3.895508 2.636021 2.895571 2.410522 11 C 2.635179 3.271574 2.985356 3.773568 2.919610 12 H 2.640950 2.899580 3.275512 3.892833 3.625729 13 C 2.493413 3.469674 2.890413 3.984658 2.521253 14 H 3.395832 4.313547 3.839773 4.937180 3.297466 15 H 2.972561 3.804912 3.465532 4.491979 3.259308 16 C 2.886967 3.981133 2.493892 3.471073 1.490889 17 H 3.835662 4.932987 3.394146 4.312491 2.154610 18 H 3.463757 4.490130 2.975759 3.809728 2.118949 19 C 3.785967 4.498545 4.185988 5.095624 3.770917 20 C 4.187400 5.097253 3.788690 4.501977 2.836710 21 O 4.547486 5.421002 4.548527 5.422427 3.722018 22 O 4.526398 5.122461 5.166691 6.114630 4.839038 23 O 5.170134 6.118359 4.532163 5.129570 3.378245 6 7 8 9 10 6 H 0.000000 7 C 3.802106 0.000000 8 H 4.884162 1.102389 0.000000 9 C 2.559862 2.918321 3.666520 0.000000 10 H 2.495346 3.623590 4.404874 1.092459 0.000000 11 C 3.667357 2.164914 2.558298 1.412228 2.236675 12 H 4.406571 2.416610 2.500074 2.236759 2.696851 13 C 3.506846 1.489043 2.206303 3.184412 4.047302 14 H 4.170128 2.154157 2.491086 3.397322 4.416419 15 H 4.212985 2.117306 2.591739 4.272119 5.068158 16 C 2.204051 2.517434 3.506417 2.824860 3.501010 17 H 2.485815 3.292469 4.169544 2.876613 3.643887 18 H 2.589450 3.257293 4.213776 3.879265 4.424360 19 C 4.460936 2.829830 2.956940 2.330640 3.347085 20 C 2.962241 3.767983 4.459360 1.487102 2.247148 21 O 4.116957 3.716198 4.113197 2.359482 3.340434 22 O 5.600242 3.368279 3.108539 3.539589 4.535116 23 O 3.117641 4.837668 5.599933 2.502473 2.931252 11 12 13 14 15 11 C 0.000000 12 H 1.093260 0.000000 13 C 2.827445 3.508686 0.000000 14 H 2.883419 3.655552 1.123978 0.000000 15 H 3.881038 4.431348 1.126118 1.800703 0.000000 16 C 3.183173 4.049249 1.521995 2.179637 2.170641 17 H 3.394292 4.415789 2.180152 2.292142 2.904184 18 H 4.271447 5.071373 2.169340 2.900550 2.260654 19 C 1.487731 2.248125 2.946824 2.417898 3.969494 20 C 2.330548 3.346041 3.487352 3.327135 4.574132 21 O 2.359778 3.340112 3.360283 2.772029 4.403582 22 O 2.502747 2.932453 3.471419 2.692562 4.297412 23 O 3.539595 4.533702 4.339544 4.174377 5.342134 16 17 18 19 20 16 C 0.000000 17 H 1.123967 0.000000 18 H 1.126135 1.800416 0.000000 19 C 3.485818 3.325375 4.571996 0.000000 20 C 2.947850 2.414869 3.970182 2.279563 0.000000 21 O 3.360673 2.771343 4.402918 1.409158 1.409258 22 O 4.336469 4.172939 5.337805 1.220501 3.406513 23 O 3.475709 2.692550 4.301513 3.406259 1.220546 21 22 23 21 O 0.000000 22 O 2.233460 0.000000 23 O 2.233094 4.436724 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 -2.309915 0.697394 -0.662722 2 1 0 -2.922134 1.254123 -1.386571 3 6 0 -2.309659 -0.699608 -0.664479 4 1 0 -2.921426 -1.255720 -1.389262 5 6 0 -1.374957 -1.356807 0.132311 6 1 0 -1.216841 -2.442884 0.034721 7 6 0 -1.371000 1.354830 0.132755 8 1 0 -1.215776 2.441275 0.028811 9 6 0 0.290992 -0.707883 -1.091825 10 1 0 -0.072140 -1.352254 -1.895807 11 6 0 0.289655 0.704342 -1.094414 12 1 0 -0.070544 1.344583 -1.904084 13 6 0 -0.967529 0.761484 1.437516 14 1 0 0.043107 1.145966 1.744299 15 1 0 -1.695444 1.131318 2.213083 16 6 0 -0.967586 -0.760510 1.436622 17 1 0 0.043493 -1.146172 1.740409 18 1 0 -1.693209 -1.129334 2.214838 19 6 0 1.426095 1.140398 -0.239017 20 6 0 1.429129 -1.139162 -0.237356 21 8 0 2.087736 0.001922 0.262813 22 8 0 1.884086 2.220037 0.098985 23 8 0 1.891874 -2.216680 0.101103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220638 0.8791728 0.6737950 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 424.6549618704 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= 12.539029 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.386315 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275564 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.363D-02 DiagD=F ESCF= -1.411268 Diff=-0.136D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373048 Diff= 0.382D-01 RMSDP= 0.118D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.373405 Diff=-0.357D-03 RMSDP= 0.111D-03. It= 7 PL= 0.814D-04 DiagD=F ESCF= -1.373607 Diff=-0.202D-03 RMSDP= 0.126D-04. It= 8 PL= 0.381D-04 DiagD=F ESCF= -1.373517 Diff= 0.907D-04 RMSDP= 0.841D-05. It= 9 PL= 0.270D-04 DiagD=F ESCF= -1.373518 Diff=-0.115D-05 RMSDP= 0.135D-04. It= 10 PL= 0.100D-04 DiagD=F ESCF= -1.373520 Diff=-0.200D-05 RMSDP= 0.283D-05. It= 11 PL= 0.811D-05 DiagD=F ESCF= -1.373519 Diff= 0.781D-06 RMSDP= 0.215D-05. 3-point extrapolation. It= 12 PL= 0.573D-05 DiagD=F ESCF= -1.373519 Diff=-0.719D-07 RMSDP= 0.527D-05. It= 13 PL= 0.217D-04 DiagD=F ESCF= -1.373519 Diff=-0.358D-07 RMSDP= 0.250D-05. It= 14 PL= 0.633D-05 DiagD=F ESCF= -1.373519 Diff= 0.706D-07 RMSDP= 0.189D-05. It= 15 PL= 0.475D-05 DiagD=F ESCF= -1.373519 Diff=-0.561D-07 RMSDP= 0.555D-05. It= 16 PL= 0.612D-06 DiagD=F ESCF= -1.373519 Diff=-0.279D-06 RMSDP= 0.113D-06. It= 17 PL= 0.678D-06 DiagD=F ESCF= -1.373519 Diff= 0.203D-06 RMSDP= 0.870D-07. Energy= -0.050476887402 NIter= 18. Dipole moment= -2.087124 -0.001363 -0.694629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185409 -0.001099209 -0.000428039 2 1 0.000057741 0.000037770 -0.000051194 3 6 -0.001649248 0.001949595 -0.000846070 4 1 0.000015491 0.000069441 -0.000101691 5 6 0.002518445 0.000038625 0.002148926 6 1 -0.000100563 -0.000265246 -0.000341024 7 6 0.000376860 -0.000010023 -0.000748760 8 1 0.000105364 -0.000052271 0.000070114 9 6 -0.001384478 0.000930826 -0.000180341 10 1 0.000500471 0.000153436 -0.000508031 11 6 -0.001275442 -0.000619190 -0.000067871 12 1 0.000401213 -0.000390209 0.000106486 13 6 0.000141396 -0.000313522 0.000323108 14 1 0.000001811 0.000041663 0.000022751 15 1 0.000022331 -0.000049275 0.000101488 16 6 -0.000400573 -0.000348775 0.000055050 17 1 -0.000005409 0.000038193 0.000020452 18 1 0.000005059 -0.000064540 0.000007800 19 6 0.000304203 0.000236468 -0.000382919 20 6 0.000451607 -0.000378935 -0.000082588 21 8 0.000069541 0.000095824 0.000823135 22 8 0.000054497 0.000109243 0.000038337 23 8 -0.000024908 -0.000109889 0.000020882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518445 RMS 0.000638758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002165892 RMS 0.000321761 Search for a saddle point. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 Eigenvalues --- -0.03673 0.00128 0.00636 0.00718 0.00960 Eigenvalues --- 0.01253 0.01283 0.01683 0.01966 0.02277 Eigenvalues --- 0.02556 0.02578 0.02784 0.02977 0.03584 Eigenvalues --- 0.03821 0.04067 0.04446 0.04597 0.05005 Eigenvalues --- 0.05982 0.06469 0.06752 0.07859 0.07905 Eigenvalues --- 0.07956 0.08103 0.08898 0.08958 0.09977 Eigenvalues --- 0.10224 0.12674 0.12733 0.13365 0.16213 Eigenvalues --- 0.16911 0.17052 0.20625 0.23843 0.25815 Eigenvalues --- 0.27654 0.28146 0.29343 0.31371 0.31618 Eigenvalues --- 0.32093 0.32319 0.33099 0.33950 0.34609 Eigenvalues --- 0.36410 0.36441 0.37070 0.38427 0.40399 Eigenvalues --- 0.45165 0.45855 0.54239 0.74018 0.75825 Eigenvalues --- 0.89914 1.24511 1.262881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00083 0.07156 -0.07820 0.00154 -0.09245 R6 R7 R8 R9 R10 1 -0.01620 0.42089 0.24764 -0.00665 0.11323 R11 R12 R13 R14 R15 1 0.22792 -0.01680 0.40290 0.23223 -0.01408 R16 R17 R18 R19 R20 1 0.10667 0.20381 -0.03494 -0.08437 0.03569 R21 R22 R23 R24 R25 1 -0.03453 0.03757 0.00097 0.00070 0.00300 R26 R27 R28 R29 R30 1 -0.00231 0.00132 0.00025 -0.01584 0.00438 R31 R32 R33 A1 A2 1 0.00100 0.00354 0.00092 -0.02782 0.01474 A3 A4 A5 A6 A7 1 0.00577 -0.02625 0.00539 0.01470 0.01780 A8 A9 A10 A11 A12 1 0.04161 0.00173 0.00892 0.03804 0.01147 A13 A14 A15 A16 A17 1 0.05053 0.04182 0.01211 0.05171 0.00936 A18 A19 A20 A21 A22 1 0.04018 0.00147 -0.00733 0.00182 0.00153 A23 A24 A25 A26 A27 1 -0.00014 0.00249 0.00680 -0.00346 -0.00436 A28 A29 A30 A31 A32 1 0.00032 0.00009 0.00012 -0.00665 0.00561 A33 A34 A35 A36 A37 1 0.00119 -0.00728 0.00629 0.00119 -0.00746 D1 D2 D3 D4 D5 1 -0.00401 -0.04498 0.04351 0.00253 -0.02748 D6 D7 D8 D9 D10 1 0.13600 -0.07944 0.08405 0.07599 -0.09585 D11 D12 D13 D14 D15 1 0.03088 -0.14096 0.09562 0.09286 0.09693 D16 D17 D18 D19 D20 1 -0.07086 -0.07362 -0.06955 -0.07361 -0.07511 D21 D22 D23 D24 D25 1 -0.07591 0.08191 0.08041 0.07961 -0.01278 D26 D27 D28 D29 D30 1 -0.22415 0.20779 -0.00358 0.20212 0.14806 D31 D32 D33 D34 D35 1 -0.00723 -0.06129 0.01329 0.06435 -0.18862 D36 D37 D38 D39 D40 1 -0.13756 -0.01267 -0.01198 -0.01160 -0.01583 D41 D42 D43 D44 D45 1 -0.01514 -0.01476 -0.01904 -0.01835 -0.01797 D46 D47 D48 D49 1 -0.01783 -0.05816 0.01563 0.05830 RFO step: Lambda0=8.711402123D-06 Lambda=-9.54700407D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01739274 RMS(Int)= 0.00014728 Iteration 2 RMS(Cart)= 0.00018619 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07759 0.00002 0.00000 0.00026 0.00026 2.07786 R2 2.63995 -0.00120 0.00000 -0.00099 -0.00096 2.63899 R3 2.63654 0.00015 0.00000 -0.00386 -0.00385 2.63268 R4 2.07769 0.00003 0.00000 -0.00039 -0.00039 2.07731 R5 2.63239 0.00217 0.00000 0.00988 0.00989 2.64228 R6 2.08221 0.00032 0.00000 -0.00001 0.00000 2.08220 R7 4.09465 -0.00027 0.00000 -0.00333 -0.00331 4.09134 R8 4.55523 0.00051 0.00000 0.01260 0.01260 4.56783 R9 2.81737 -0.00051 0.00000 -0.00395 -0.00396 2.81341 R10 5.36060 -0.00049 0.00000 -0.01385 -0.01385 5.34676 R11 4.83744 -0.00007 0.00000 -0.01131 -0.01133 4.82611 R12 2.08321 0.00003 0.00000 -0.00069 -0.00069 2.08252 R13 4.09109 -0.00027 0.00000 0.02023 0.02020 4.11129 R14 4.56673 0.00015 0.00000 0.02395 0.02395 4.59068 R15 2.81388 0.00076 0.00000 0.00289 0.00288 2.81676 R16 5.34760 -0.00036 0.00000 -0.01005 -0.01004 5.33756 R17 4.83448 -0.00013 0.00000 0.01493 0.01493 4.84942 R18 2.06445 -0.00009 0.00000 0.00056 0.00055 2.06500 R19 2.66872 -0.00098 0.00000 -0.00884 -0.00884 2.65988 R20 2.81022 0.00095 0.00000 0.00346 0.00347 2.81368 R21 2.06596 -0.00050 0.00000 -0.00279 -0.00280 2.06317 R22 2.81141 0.00065 0.00000 0.00086 0.00085 2.81226 R23 2.12401 0.00005 0.00000 0.00071 0.00071 2.12472 R24 2.12805 0.00004 0.00000 -0.00051 -0.00051 2.12754 R25 2.87615 -0.00005 0.00000 0.00049 0.00047 2.87662 R26 4.56916 0.00009 0.00000 -0.04013 -0.04013 4.52904 R27 2.12399 0.00001 0.00000 -0.00001 -0.00001 2.12398 R28 2.12809 0.00002 0.00000 0.00033 0.00033 2.12842 R29 4.56344 0.00009 0.00000 0.01108 0.01108 4.57452 R30 2.66292 0.00027 0.00000 0.00066 0.00065 2.66358 R31 2.30641 0.00013 0.00000 0.00033 0.00033 2.30674 R32 2.66311 0.00034 0.00000 0.00017 0.00016 2.66327 R33 2.30650 0.00009 0.00000 0.00013 0.00013 2.30663 A1 2.10094 0.00015 0.00000 0.00141 0.00141 2.10236 A2 2.10774 0.00004 0.00000 -0.00093 -0.00092 2.10682 A3 2.06214 -0.00020 0.00000 -0.00103 -0.00105 2.06108 A4 2.10195 -0.00013 0.00000 0.00003 0.00003 2.10198 A5 2.06144 0.00001 0.00000 -0.00008 -0.00011 2.06133 A6 2.10807 0.00009 0.00000 -0.00112 -0.00112 2.10695 A7 2.10675 -0.00037 0.00000 -0.00905 -0.00901 2.09773 A8 2.08870 0.00015 0.00000 -0.00280 -0.00286 2.08584 A9 2.01807 0.00020 0.00000 0.01043 0.01044 2.02851 A10 2.10064 -0.00004 0.00000 0.00344 0.00344 2.10408 A11 2.08768 0.00022 0.00000 0.00523 0.00516 2.09284 A12 2.02326 -0.00018 0.00000 -0.00387 -0.00390 2.01936 A13 2.19959 -0.00012 0.00000 -0.00170 -0.00172 2.19788 A14 2.10157 0.00000 0.00000 -0.00215 -0.00216 2.09941 A15 1.86689 0.00004 0.00000 -0.00001 -0.00002 1.86688 A16 2.19851 -0.00018 0.00000 0.00183 0.00180 2.20031 A17 1.86641 0.00016 0.00000 0.00179 0.00177 1.86817 A18 2.10116 -0.00007 0.00000 0.00229 0.00227 2.10343 A19 1.92463 -0.00004 0.00000 -0.00530 -0.00528 1.91935 A20 1.87283 -0.00003 0.00000 0.00363 0.00365 1.87648 A21 1.98008 0.00016 0.00000 0.00207 0.00198 1.98206 A22 1.85552 0.00002 0.00000 0.00002 0.00001 1.85553 A23 1.92012 -0.00009 0.00000 -0.00061 -0.00057 1.91955 A24 1.90582 -0.00003 0.00000 0.00024 0.00024 1.90606 A25 1.98284 -0.00039 0.00000 -0.00235 -0.00244 1.98040 A26 1.92305 0.00003 0.00000 0.00355 0.00358 1.92664 A27 1.87288 0.00019 0.00000 -0.00186 -0.00183 1.87105 A28 1.92083 0.00011 0.00000 -0.00114 -0.00110 1.91973 A29 1.90406 0.00012 0.00000 0.00152 0.00153 1.90559 A30 1.85509 -0.00004 0.00000 0.00043 0.00042 1.85550 A31 1.90352 0.00009 0.00000 0.00014 0.00012 1.90364 A32 2.35343 -0.00004 0.00000 -0.00059 -0.00058 2.35284 A33 2.02623 -0.00006 0.00000 0.00046 0.00047 2.02670 A34 1.90369 0.00002 0.00000 0.00023 0.00022 1.90391 A35 2.35396 -0.00007 0.00000 -0.00172 -0.00172 2.35224 A36 2.02552 0.00006 0.00000 0.00150 0.00151 2.02703 A37 1.88425 -0.00030 0.00000 -0.00222 -0.00225 1.88200 D1 -0.00012 0.00012 0.00000 0.00153 0.00152 0.00141 D2 2.97877 -0.00005 0.00000 -0.00662 -0.00663 2.97214 D3 -2.97470 0.00014 0.00000 0.00534 0.00535 -2.96935 D4 0.00418 -0.00003 0.00000 -0.00281 -0.00281 0.00138 D5 -0.02354 0.00013 0.00000 0.00120 0.00117 -0.02236 D6 2.70454 0.00009 0.00000 0.01348 0.01349 2.71803 D7 2.95037 0.00013 0.00000 -0.00239 -0.00243 2.94794 D8 -0.60474 0.00008 0.00000 0.00988 0.00989 -0.59485 D9 -2.95504 0.00026 0.00000 0.00680 0.00682 -2.94822 D10 0.59589 0.00024 0.00000 0.00837 0.00838 0.60427 D11 0.02325 0.00007 0.00000 -0.00127 -0.00125 0.02200 D12 -2.70900 0.00005 0.00000 0.00031 0.00030 -2.70870 D13 -0.57135 -0.00004 0.00000 -0.01915 -0.01914 -0.59048 D14 -2.73581 0.00007 0.00000 -0.01866 -0.01866 -2.75446 D15 1.53480 0.00000 0.00000 -0.01998 -0.01999 1.51481 D16 2.95953 0.00007 0.00000 -0.01340 -0.01337 2.94617 D17 0.79507 0.00018 0.00000 -0.01292 -0.01289 0.78218 D18 -1.21750 0.00011 0.00000 -0.01424 -0.01422 -1.23172 D19 2.74018 0.00008 0.00000 -0.02360 -0.02362 2.71656 D20 -1.52913 0.00007 0.00000 -0.02432 -0.02433 -1.55346 D21 0.57748 0.00011 0.00000 -0.02023 -0.02026 0.55722 D22 -0.79720 0.00007 0.00000 -0.01029 -0.01031 -0.80751 D23 1.21668 0.00006 0.00000 -0.01100 -0.01102 1.20566 D24 -2.95990 0.00010 0.00000 -0.00692 -0.00695 -2.96685 D25 -0.00583 0.00000 0.00000 0.02598 0.02598 0.02016 D26 -2.64061 0.00020 0.00000 0.01352 0.01352 -2.62709 D27 2.63300 -0.00016 0.00000 0.01768 0.01767 2.65068 D28 -0.00178 0.00004 0.00000 0.00522 0.00521 0.00343 D29 2.67712 -0.00005 0.00000 -0.00425 -0.00424 2.67288 D30 -0.45963 -0.00019 0.00000 -0.00680 -0.00679 -0.46642 D31 0.00437 0.00014 0.00000 0.00339 0.00340 0.00777 D32 -3.13238 0.00000 0.00000 0.00084 0.00085 -3.13153 D33 -0.00135 -0.00021 0.00000 -0.01220 -0.01221 -0.01356 D34 3.13632 -0.00005 0.00000 -0.00895 -0.00895 3.12737 D35 -2.67010 0.00002 0.00000 -0.02367 -0.02369 -2.69378 D36 0.46757 0.00018 0.00000 -0.02042 -0.02043 0.44715 D37 -0.00295 0.00013 0.00000 0.02552 0.02552 0.02257 D38 2.16272 -0.00003 0.00000 0.02758 0.02758 2.19030 D39 -2.09146 0.00006 0.00000 0.02833 0.02835 -2.06311 D40 -2.16810 0.00013 0.00000 0.03144 0.03144 -2.13666 D41 -0.00243 -0.00003 0.00000 0.03350 0.03351 0.03107 D42 2.02658 0.00006 0.00000 0.03425 0.03427 2.06084 D43 2.08494 0.00017 0.00000 0.03163 0.03161 2.11655 D44 -2.03258 0.00001 0.00000 0.03369 0.03368 -1.99891 D45 -0.00357 0.00010 0.00000 0.03444 0.03444 0.03087 D46 0.00409 0.00030 0.00000 0.01431 0.01430 0.01839 D47 -3.13440 0.00017 0.00000 0.01174 0.01172 -3.12268 D48 -0.00521 -0.00027 0.00000 -0.01104 -0.01104 -0.01625 D49 3.13256 -0.00016 0.00000 -0.00904 -0.00903 3.12353 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.058121 0.001800 NO RMS Displacement 0.017395 0.001200 NO Predicted change in Energy=-4.432677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220639 0.703533 -0.762854 2 1 0 -2.801685 1.265949 -1.507902 3 6 0 -2.222612 -0.692938 -0.770809 4 1 0 -2.804153 -1.244675 -1.522990 5 6 0 -1.313084 -1.357655 0.057426 6 1 0 -1.155376 -2.442744 -0.051168 7 6 0 -1.311301 1.353531 0.068706 8 1 0 -1.145570 2.439190 -0.022566 9 6 0 0.394530 -0.707224 -1.103784 10 1 0 0.075508 -1.358606 -1.921117 11 6 0 0.390065 0.700230 -1.119486 12 1 0 0.051310 1.332802 -1.942337 13 6 0 -0.942736 0.751481 1.381519 14 1 0 0.067993 1.123471 1.704356 15 1 0 -1.677818 1.129468 2.145924 16 6 0 -0.960528 -0.770654 1.379410 17 1 0 0.030307 -1.167033 1.732142 18 1 0 -1.727923 -1.132814 2.120030 19 6 0 1.490583 1.149794 -0.224254 20 6 0 1.495712 -1.128046 -0.194255 21 8 0 2.126013 0.019273 0.327884 22 8 0 1.935412 2.235053 0.113952 23 8 0 1.944451 -2.202200 0.172805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099555 0.000000 3 C 1.396496 2.171605 0.000000 4 H 2.171131 2.510670 1.099263 0.000000 5 C 2.396876 3.398453 1.398236 2.175722 0.000000 6 H 3.397108 4.311242 2.172256 2.513980 1.101854 7 C 1.393157 2.171314 2.392344 3.393048 2.711211 8 H 2.171706 2.515042 3.395603 4.309644 3.801381 9 C 2.990916 3.777898 2.638278 3.270499 2.165044 10 H 3.296404 3.916283 2.654747 2.909284 2.417193 11 C 2.634952 3.264685 2.981371 3.761449 2.919029 12 H 2.636078 2.886656 3.262947 3.869484 3.619279 13 C 2.496733 3.474064 2.890839 3.985685 2.517705 14 H 3.391358 4.309750 3.830490 4.926773 3.282642 15 H 2.989493 3.825199 3.482141 4.512884 3.268125 16 C 2.889707 3.984241 2.494462 3.470962 1.488795 17 H 3.845879 4.943426 3.400761 4.316952 2.155391 18 H 3.453399 4.479834 2.965663 3.800313 2.115888 19 C 3.776561 4.481608 4.181173 5.085760 3.771896 20 C 4.182016 5.091611 3.787832 4.501997 2.829382 21 O 4.533355 5.404305 4.541466 5.415702 3.714360 22 O 4.515208 5.099967 5.161890 6.103406 4.843912 23 O 5.163982 6.113807 4.531301 5.132427 3.367209 6 7 8 9 10 6 H 0.000000 7 C 3.801367 0.000000 8 H 4.882028 1.102022 0.000000 9 C 2.553867 2.920839 3.666178 0.000000 10 H 2.487396 3.638450 4.418006 1.092752 0.000000 11 C 3.661690 2.175603 2.566201 1.407549 2.231672 12 H 4.391737 2.429286 2.518360 2.232191 2.691600 13 C 3.507262 1.490565 2.204758 3.176922 4.049283 14 H 4.158892 2.151913 2.487189 3.368043 4.393724 15 H 4.226212 2.121173 2.588631 4.269504 5.079910 16 C 2.209164 2.520546 3.507546 2.829569 3.508923 17 H 2.492685 3.304569 4.179298 2.895955 3.658557 18 H 2.599582 3.250141 4.205837 3.883157 4.431051 19 C 4.465130 2.824516 2.941517 2.328824 3.342731 20 C 2.962629 3.755888 4.441962 1.488938 2.247707 21 O 4.119796 3.696288 4.084369 2.361250 3.340826 22 O 5.609102 3.364562 3.090754 3.537540 4.529363 23 O 3.117202 4.822238 5.579328 2.503375 2.930718 11 12 13 14 15 11 C 0.000000 12 H 1.091780 0.000000 13 C 2.834434 3.517681 0.000000 14 H 2.873490 3.652733 1.124354 0.000000 15 H 3.888867 4.443546 1.125848 1.800798 0.000000 16 C 3.198763 4.059845 1.522241 2.179714 2.170832 17 H 3.427518 4.444255 2.179552 2.290982 2.891855 18 H 4.282568 5.074224 2.170826 2.913575 2.262986 19 C 1.488183 2.248735 2.942483 2.396662 3.956883 20 C 2.328326 3.346320 3.458572 3.272986 4.543578 21 O 2.360529 3.344196 3.326184 2.710973 4.359694 22 O 2.503028 2.931249 3.477276 2.693001 4.290298 23 O 3.536980 4.533656 4.303611 4.114222 5.302267 16 17 18 19 20 16 C 0.000000 17 H 1.123962 0.000000 18 H 1.126309 1.800834 0.000000 19 C 3.502543 3.365646 4.589635 0.000000 20 C 2.938923 2.420731 3.968345 2.278044 0.000000 21 O 3.355060 2.787695 4.403625 1.409505 1.409343 22 O 4.361437 4.221629 5.365343 1.220673 3.405696 23 O 3.456027 2.677134 4.292039 3.405806 1.220617 21 22 23 21 O 0.000000 22 O 2.234228 0.000000 23 O 2.234268 4.437652 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 2.299762 -0.734535 -0.645552 2 1 0 2.901544 -1.314538 -1.360027 3 6 0 2.317179 0.661545 -0.674841 4 1 0 2.931806 1.195380 -1.413510 5 6 0 1.385220 1.348517 0.109114 6 1 0 1.243374 2.433329 -0.021828 7 6 0 1.353605 -1.361995 0.161891 8 1 0 1.179553 -2.447194 0.081248 9 6 0 -0.285718 0.697502 -1.103965 10 1 0 0.070047 1.332640 -1.918912 11 6 0 -0.295954 -0.709996 -1.097910 12 1 0 0.065799 -1.358875 -1.897957 13 6 0 0.943804 -0.735623 1.450885 14 1 0 -0.082039 -1.092080 1.742019 15 1 0 1.646277 -1.109085 2.247498 16 6 0 0.978177 0.786027 1.426092 17 1 0 -0.020542 1.198069 1.736047 18 1 0 1.721843 1.151877 2.188777 19 6 0 -1.433307 -1.134092 -0.236945 20 6 0 -1.414812 1.143871 -0.242086 21 8 0 -2.076210 0.011443 0.274064 22 8 0 -1.901964 -2.209269 0.101283 23 8 0 -1.864999 2.228219 0.091720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205193 0.8818153 0.6759897 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 424.8487537069 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= 228.340694 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.931253 Diff=-0.181D+03 RMSDP= 0.443D-01. It= 3 PL= 0.544D-01 DiagD=T ESCF= 7.977246 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.336D-01 DiagD=F ESCF= -3.238506 Diff=-0.112D+02 RMSDP= 0.584D-02. It= 5 PL= 0.131D-01 DiagD=F ESCF= -1.196469 Diff= 0.204D+01 RMSDP= 0.248D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.316783 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.457726 Diff=-0.141D+00 RMSDP= 0.298D-03. It= 8 PL= 0.136D-02 DiagD=F ESCF= -1.371809 Diff= 0.859D-01 RMSDP= 0.189D-03. It= 9 PL= 0.866D-03 DiagD=F ESCF= -1.372464 Diff=-0.656D-03 RMSDP= 0.242D-03. It= 10 PL= 0.194D-03 DiagD=F ESCF= -1.373165 Diff=-0.700D-03 RMSDP= 0.361D-04. It= 11 PL= 0.929D-04 DiagD=F ESCF= -1.372797 Diff= 0.367D-03 RMSDP= 0.224D-04. It= 12 PL= 0.689D-04 DiagD=F ESCF= -1.372805 Diff=-0.833D-05 RMSDP= 0.367D-04. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.372820 Diff=-0.146D-04 RMSDP= 0.649D-05. It= 14 PL= 0.113D-04 DiagD=F ESCF= -1.372813 Diff= 0.696D-05 RMSDP= 0.432D-05. It= 15 PL= 0.768D-05 DiagD=F ESCF= -1.372813 Diff=-0.287D-06 RMSDP= 0.858D-05. It= 16 PL= 0.166D-05 DiagD=F ESCF= -1.372814 Diff=-0.731D-06 RMSDP= 0.123D-05. It= 17 PL= 0.219D-05 DiagD=F ESCF= -1.372814 Diff= 0.395D-06 RMSDP= 0.770D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.372814 Diff=-0.933D-08 RMSDP= 0.146D-05. It= 19 PL= 0.359D-06 DiagD=F ESCF= -1.372814 Diff=-0.216D-07 RMSDP= 0.244D-06. 4-point extrapolation. It= 20 PL= 0.434D-06 DiagD=F ESCF= -1.372814 Diff= 0.109D-07 RMSDP= 0.157D-06. It= 21 PL= 0.355D-06 DiagD=F ESCF= -1.372814 Diff= 0.786D-09 RMSDP= 0.730D-06. It= 22 PL= 0.254D-06 DiagD=F ESCF= -1.372814 Diff=-0.582D-08 RMSDP= 0.649D-07. Energy= -0.050450958533 NIter= 23. Dipole moment= 2.068514 -0.011668 -0.699797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281224 -0.000647518 -0.000295010 2 1 -0.000132196 -0.000113384 0.000016032 3 6 0.002388005 -0.001779934 0.001883366 4 1 -0.000035824 -0.000063902 0.000082533 5 6 -0.002814393 0.001986728 -0.003003125 6 1 0.000148848 -0.000148403 0.000441136 7 6 0.000680558 0.000270367 0.001322827 8 1 0.000030906 0.000169054 -0.000178196 9 6 0.000220258 -0.002555132 -0.000318229 10 1 -0.000079196 -0.000110724 -0.000019777 11 6 0.000176214 0.002341063 0.000630512 12 1 -0.000035917 0.000362706 -0.000320247 13 6 0.000207264 0.000159537 -0.000641303 14 1 -0.000231101 -0.000047869 0.000469698 15 1 -0.000107540 -0.000008645 -0.000157208 16 6 -0.000197195 0.000200186 0.000400524 17 1 -0.000018537 -0.000062868 -0.000117056 18 1 0.000083691 0.000075590 0.000131721 19 6 -0.000032012 0.000921001 -0.000073519 20 6 0.000028555 -0.000809621 0.000056953 21 8 -0.000008593 -0.000117924 -0.000171873 22 8 -0.000008609 -0.000303694 -0.000084955 23 8 0.000018036 0.000283386 -0.000054804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003125 RMS 0.000869628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003646607 RMS 0.000473093 Search for a saddle point. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 Eigenvalues --- -0.03647 -0.00319 0.00675 0.00719 0.00975 Eigenvalues --- 0.01227 0.01284 0.01681 0.01976 0.02223 Eigenvalues --- 0.02542 0.02586 0.02779 0.02789 0.03613 Eigenvalues --- 0.03852 0.04051 0.04457 0.04622 0.04973 Eigenvalues --- 0.05994 0.06505 0.06801 0.07851 0.07903 Eigenvalues --- 0.07958 0.08114 0.08887 0.08990 0.09969 Eigenvalues --- 0.10213 0.12654 0.12729 0.13365 0.16194 Eigenvalues --- 0.16911 0.17051 0.20626 0.23839 0.25916 Eigenvalues --- 0.27627 0.28151 0.29362 0.31443 0.31653 Eigenvalues --- 0.32092 0.32319 0.33374 0.33966 0.34667 Eigenvalues --- 0.36408 0.36443 0.37081 0.38505 0.40431 Eigenvalues --- 0.45149 0.45900 0.54293 0.74007 0.75845 Eigenvalues --- 0.89936 1.24508 1.262881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00091 0.07061 -0.08028 0.00137 -0.08633 R6 R7 R8 R9 R10 1 -0.01644 0.41898 0.23561 -0.00868 0.12054 R11 R12 R13 R14 R15 1 0.22384 -0.01733 0.40285 0.22524 -0.01240 R16 R17 R18 R19 R20 1 0.11030 0.20170 -0.03472 -0.08836 0.03655 R21 R22 R23 R24 R25 1 -0.03536 0.03862 0.00108 0.00061 0.00321 R26 R27 R28 R29 R30 1 -0.00325 0.00152 0.00022 -0.02625 0.00432 R31 R32 R33 A1 A2 1 0.00113 0.00326 0.00102 -0.02703 0.01454 A3 A4 A5 A6 A7 1 0.00483 -0.02652 0.00625 0.01339 0.01337 A8 A9 A10 A11 A12 1 0.04237 0.00696 0.01016 0.03865 0.00896 A13 A14 A15 A16 A17 1 0.05187 0.04134 0.01287 0.05176 0.00909 A18 A19 A20 A21 A22 1 0.03865 -0.00055 -0.00676 0.00310 0.00211 A23 A24 A25 A26 A27 1 -0.00036 0.00232 0.00603 -0.00308 -0.00366 A28 A29 A30 A31 A32 1 -0.00075 0.00132 -0.00025 -0.00596 0.00454 A33 A34 A35 A36 A37 1 0.00144 -0.00715 0.00536 0.00189 -0.00858 D1 D2 D3 D4 D5 1 -0.00406 -0.04764 0.04458 0.00100 -0.02787 D6 D7 D8 D9 D10 1 0.13975 -0.08089 0.08673 0.07818 -0.09617 D11 D12 D13 D14 D15 1 0.03039 -0.14395 0.09839 0.09730 0.10125 D16 D17 D18 D19 D20 1 -0.07028 -0.07137 -0.06743 -0.07451 -0.07603 D21 D22 D23 D24 D25 1 -0.07587 0.08513 0.08361 0.08376 -0.01073 D26 D27 D28 D29 D30 1 -0.22402 0.20895 -0.00435 0.20544 0.14950 D31 D32 D33 D34 D35 1 -0.00369 -0.05963 0.01102 0.06445 -0.19314 D36 D37 D38 D39 D40 1 -0.13971 -0.01458 -0.01478 -0.01475 -0.01584 D41 D42 D43 D44 D45 1 -0.01604 -0.01601 -0.01952 -0.01972 -0.01969 D46 D47 D48 D49 1 -0.01349 -0.05571 0.01071 0.05495 RFO step: Lambda0=6.472272024D-11 Lambda=-3.20256403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.018 Iteration 1 RMS(Cart)= 0.02640137 RMS(Int)= 0.00046673 Iteration 2 RMS(Cart)= 0.00061122 RMS(Int)= 0.00010557 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07786 0.00000 0.00000 0.00024 0.00024 2.07810 R2 2.63899 0.00011 0.00000 0.00049 0.00054 2.63953 R3 2.63268 0.00097 0.00000 0.00580 0.00583 2.63851 R4 2.07731 -0.00001 0.00000 0.00063 0.00063 2.07794 R5 2.64228 -0.00365 0.00000 -0.01721 -0.01719 2.62509 R6 2.08220 0.00026 0.00000 0.00083 0.00080 2.08300 R7 4.09134 -0.00006 0.00000 -0.02038 -0.02043 4.07091 R8 4.56783 0.00037 0.00000 -0.01906 -0.01904 4.54879 R9 2.81341 0.00052 0.00000 0.00667 0.00668 2.82010 R10 5.34676 -0.00004 0.00000 -0.00990 -0.00989 5.33687 R11 4.82611 -0.00025 0.00000 -0.03457 -0.03451 4.79160 R12 2.08252 0.00033 0.00000 0.00011 0.00007 2.08259 R13 4.11129 -0.00012 0.00000 0.02349 0.02341 4.13470 R14 4.59068 0.00004 0.00000 0.00355 0.00355 4.59424 R15 2.81676 -0.00079 0.00000 -0.00677 -0.00684 2.80992 R16 5.33756 0.00031 0.00000 0.01698 0.01699 5.35455 R17 4.84942 -0.00027 0.00000 0.01364 0.01372 4.86314 R18 2.06500 -0.00006 0.00000 0.00035 0.00034 2.06534 R19 2.65988 0.00255 0.00000 0.00923 0.00927 2.66915 R20 2.81368 0.00001 0.00000 0.00362 0.00362 2.81731 R21 2.06317 0.00045 0.00000 -0.00086 -0.00086 2.06231 R22 2.81226 -0.00033 0.00000 -0.00094 -0.00095 2.81131 R23 2.12472 -0.00003 0.00000 0.00117 0.00118 2.12590 R24 2.12754 -0.00004 0.00000 -0.00067 -0.00067 2.12688 R25 2.87662 -0.00012 0.00000 -0.00058 -0.00065 2.87596 R26 4.52904 0.00018 0.00000 -0.09383 -0.09381 4.43522 R27 2.12398 0.00003 0.00000 -0.00034 -0.00035 2.12363 R28 2.12842 0.00001 0.00000 0.00009 0.00009 2.12851 R29 4.57452 0.00020 0.00000 0.05747 0.05745 4.63197 R30 2.66358 0.00044 0.00000 0.00119 0.00117 2.66475 R31 2.30674 -0.00030 0.00000 -0.00005 -0.00005 2.30669 R32 2.66327 0.00031 0.00000 -0.00077 -0.00078 2.66249 R33 2.30663 -0.00026 0.00000 -0.00017 -0.00017 2.30646 A1 2.10236 -0.00027 0.00000 -0.00427 -0.00421 2.09814 A2 2.10682 0.00004 0.00000 -0.00266 -0.00266 2.10416 A3 2.06108 0.00024 0.00000 0.00531 0.00521 2.06630 A4 2.10198 0.00004 0.00000 -0.00065 -0.00060 2.10137 A5 2.06133 0.00014 0.00000 -0.00343 -0.00352 2.05781 A6 2.10695 -0.00015 0.00000 0.00450 0.00455 2.11150 A7 2.09773 0.00028 0.00000 0.01555 0.01562 2.11335 A8 2.08584 0.00019 0.00000 -0.00341 -0.00364 2.08220 A9 2.02851 -0.00055 0.00000 -0.01275 -0.01260 2.01591 A10 2.10408 0.00020 0.00000 -0.00865 -0.00875 2.09533 A11 2.09284 -0.00051 0.00000 0.00755 0.00723 2.10007 A12 2.01936 0.00030 0.00000 0.01043 0.01053 2.02989 A13 2.19788 0.00024 0.00000 -0.00014 -0.00014 2.19773 A14 2.09941 0.00008 0.00000 -0.00021 -0.00021 2.09920 A15 1.86688 -0.00024 0.00000 -0.00286 -0.00288 1.86400 A16 2.20031 0.00013 0.00000 0.00624 0.00620 2.20651 A17 1.86817 -0.00003 0.00000 0.00074 0.00066 1.86883 A18 2.10343 -0.00007 0.00000 0.00239 0.00232 2.10575 A19 1.91935 0.00011 0.00000 0.00023 0.00037 1.91972 A20 1.87648 0.00019 0.00000 0.00683 0.00697 1.88345 A21 1.98206 -0.00035 0.00000 -0.00480 -0.00530 1.97676 A22 1.85553 -0.00008 0.00000 -0.00311 -0.00316 1.85237 A23 1.91955 0.00024 0.00000 -0.00314 -0.00309 1.91646 A24 1.90606 -0.00010 0.00000 0.00435 0.00458 1.91064 A25 1.98040 0.00033 0.00000 0.00415 0.00369 1.98409 A26 1.92664 -0.00009 0.00000 -0.00327 -0.00312 1.92351 A27 1.87105 -0.00017 0.00000 -0.00291 -0.00276 1.86829 A28 1.91973 -0.00010 0.00000 0.00135 0.00144 1.92118 A29 1.90559 -0.00008 0.00000 -0.00320 -0.00303 1.90256 A30 1.85550 0.00009 0.00000 0.00375 0.00368 1.85919 A31 1.90364 -0.00023 0.00000 -0.00084 -0.00089 1.90275 A32 2.35284 0.00021 0.00000 0.00357 0.00359 2.35644 A33 2.02670 0.00002 0.00000 -0.00273 -0.00270 2.02400 A34 1.90391 -0.00021 0.00000 -0.00004 -0.00008 1.90383 A35 2.35224 0.00024 0.00000 0.00106 0.00107 2.35332 A36 2.02703 -0.00003 0.00000 -0.00101 -0.00099 2.02604 A37 1.88200 0.00071 0.00000 0.00255 0.00245 1.88445 D1 0.00141 -0.00009 0.00000 0.00075 0.00080 0.00221 D2 2.97214 0.00009 0.00000 0.00393 0.00410 2.97624 D3 -2.96935 -0.00018 0.00000 0.01163 0.01158 -2.95777 D4 0.00138 0.00000 0.00000 0.01481 0.01488 0.01626 D5 -0.02236 -0.00012 0.00000 -0.00919 -0.00903 -0.03140 D6 2.71803 -0.00008 0.00000 0.01997 0.02004 2.73807 D7 2.94794 -0.00006 0.00000 -0.02025 -0.02000 2.92794 D8 -0.59485 -0.00002 0.00000 0.00890 0.00907 -0.58578 D9 -2.94822 -0.00042 0.00000 -0.00774 -0.00787 -2.95609 D10 0.60427 -0.00009 0.00000 -0.00306 -0.00319 0.60107 D11 0.02200 -0.00022 0.00000 -0.00508 -0.00508 0.01692 D12 -2.70870 0.00011 0.00000 -0.00040 -0.00041 -2.70911 D13 -0.59048 -0.00014 0.00000 -0.04065 -0.04073 -0.63121 D14 -2.75446 -0.00019 0.00000 -0.04298 -0.04294 -2.79741 D15 1.51481 -0.00015 0.00000 -0.04411 -0.04416 1.47065 D16 2.94617 -0.00001 0.00000 -0.04257 -0.04268 2.90348 D17 0.78218 -0.00005 0.00000 -0.04490 -0.04490 0.73729 D18 -1.23172 -0.00002 0.00000 -0.04602 -0.04611 -1.27784 D19 2.71656 -0.00019 0.00000 -0.05989 -0.05998 2.65658 D20 -1.55346 -0.00012 0.00000 -0.05969 -0.05968 -1.61314 D21 0.55722 -0.00034 0.00000 -0.05246 -0.05240 0.50482 D22 -0.80751 -0.00016 0.00000 -0.03632 -0.03622 -0.84372 D23 1.20566 -0.00009 0.00000 -0.03611 -0.03592 1.16974 D24 -2.96685 -0.00031 0.00000 -0.02888 -0.02863 -2.99548 D25 0.02016 -0.00015 0.00000 0.03300 0.03302 0.05318 D26 -2.62709 -0.00018 0.00000 0.01335 0.01332 -2.61378 D27 2.65068 -0.00001 0.00000 0.02645 0.02649 2.67717 D28 0.00343 -0.00004 0.00000 0.00680 0.00679 0.01022 D29 2.67288 0.00017 0.00000 0.00128 0.00129 2.67417 D30 -0.46642 0.00017 0.00000 -0.00073 -0.00072 -0.46714 D31 0.00777 -0.00003 0.00000 0.00729 0.00729 0.01506 D32 -3.13153 -0.00002 0.00000 0.00529 0.00528 -3.12625 D33 -0.01356 0.00009 0.00000 -0.01878 -0.01875 -0.03231 D34 3.12737 -0.00001 0.00000 -0.02090 -0.02089 3.10648 D35 -2.69378 -0.00001 0.00000 -0.03847 -0.03844 -2.73222 D36 0.44715 -0.00011 0.00000 -0.04058 -0.04058 0.40657 D37 0.02257 -0.00020 0.00000 0.06015 0.06016 0.08273 D38 2.19030 -0.00015 0.00000 0.05995 0.05988 2.25019 D39 -2.06311 -0.00015 0.00000 0.06339 0.06339 -1.99972 D40 -2.13666 -0.00028 0.00000 0.06575 0.06584 -2.07083 D41 0.03107 -0.00023 0.00000 0.06555 0.06556 0.09663 D42 2.06084 -0.00023 0.00000 0.06898 0.06907 2.12991 D43 2.11655 -0.00027 0.00000 0.06877 0.06877 2.18532 D44 -1.99891 -0.00022 0.00000 0.06856 0.06850 -1.93040 D45 0.03087 -0.00022 0.00000 0.07200 0.07201 0.10287 D46 0.01839 -0.00010 0.00000 0.02332 0.02333 0.04172 D47 -3.12268 -0.00002 0.00000 0.02499 0.02501 -3.09767 D48 -0.01625 0.00008 0.00000 -0.01907 -0.01908 -0.03533 D49 3.12353 0.00008 0.00000 -0.01749 -0.01749 3.10604 Item Value Threshold Converged? Maximum Force 0.003647 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.121773 0.001800 NO RMS Displacement 0.026393 0.001200 NO Predicted change in Energy=-2.020744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226775 0.696939 -0.753026 2 1 0 -2.810096 1.260172 -1.495862 3 6 0 -2.215840 -0.699539 -0.779862 4 1 0 -2.787671 -1.245886 -1.543818 5 6 0 -1.312761 -1.358554 0.044670 6 1 0 -1.135240 -2.441714 -0.056632 7 6 0 -1.319985 1.352000 0.082505 8 1 0 -1.161575 2.437926 -0.018489 9 6 0 0.392579 -0.707313 -1.099186 10 1 0 0.082835 -1.363383 -1.916580 11 6 0 0.387571 0.704935 -1.122841 12 1 0 0.032467 1.338095 -1.937703 13 6 0 -0.922769 0.746117 1.381018 14 1 0 0.110702 1.088086 1.664870 15 1 0 -1.613378 1.145374 2.174989 16 6 0 -0.979763 -0.774705 1.377067 17 1 0 -0.009789 -1.198052 1.754961 18 1 0 -1.778620 -1.113758 2.095087 19 6 0 1.489376 1.160653 -0.233152 20 6 0 1.492185 -1.118980 -0.180466 21 8 0 2.110629 0.033575 0.343205 22 8 0 1.948495 2.245666 0.086121 23 8 0 1.945881 -2.188468 0.193755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099682 0.000000 3 C 1.396779 2.169392 0.000000 4 H 2.171296 2.506617 1.099597 0.000000 5 C 2.386795 3.387178 1.389138 2.170563 0.000000 6 H 3.395226 4.310509 2.173921 2.524333 1.102276 7 C 1.396240 2.172581 2.398968 3.398241 2.710828 8 H 2.169155 2.507461 3.396300 4.305960 3.800015 9 C 2.992117 3.779614 2.627904 3.256033 2.154230 10 H 3.306521 3.927989 2.648910 2.896992 2.407117 11 C 2.640385 3.266881 2.977908 3.750345 2.917567 12 H 2.630345 2.877753 3.247681 3.845163 3.607126 13 C 2.501399 3.478893 2.903680 4.000075 2.523403 14 H 3.385707 4.307076 3.819046 4.913621 3.261495 15 H 3.024999 3.862701 3.535224 4.574561 3.301255 16 C 2.873686 3.967942 2.487142 3.467291 1.492330 17 H 3.846559 4.944941 3.397132 4.312871 2.156060 18 H 3.404587 4.426556 2.937357 3.778527 2.116875 19 C 3.780883 4.482165 4.181846 5.079607 3.778302 20 C 4.178044 5.089230 3.779505 4.493551 2.824147 21 O 4.522703 5.394464 4.529577 5.402890 3.707661 22 O 4.531622 5.110583 5.173572 6.105645 4.860855 23 O 5.160719 6.112875 4.526010 5.129731 3.365967 6 7 8 9 10 6 H 0.000000 7 C 3.800757 0.000000 8 H 4.879861 1.102057 0.000000 9 C 2.535606 2.927463 3.670944 0.000000 10 H 2.471014 3.652061 4.427331 1.092933 0.000000 11 C 3.654745 2.187990 2.573462 1.412455 2.236252 12 H 4.380517 2.431165 2.513712 2.239751 2.702030 13 C 3.503463 1.486947 2.208589 3.161331 4.041705 14 H 4.120125 2.149510 2.504886 3.308008 4.340191 15 H 4.251582 2.123031 2.585762 4.263395 5.090377 16 C 2.204220 2.512870 3.507368 2.831906 3.510522 17 H 2.468847 3.319110 4.206195 2.923847 3.676428 18 H 2.609080 3.215710 4.178805 3.883643 4.429537 19 C 4.460585 2.833507 2.950432 2.332868 3.344106 20 C 2.944202 3.752758 4.440750 1.490855 2.249465 21 O 4.101536 3.684470 4.076647 2.362435 3.342165 22 O 5.612605 3.388453 3.117762 3.542020 4.529540 23 O 3.101634 4.818004 5.577173 2.505646 2.933466 11 12 13 14 15 11 C 0.000000 12 H 1.091326 0.000000 13 C 2.826305 3.503830 0.000000 14 H 2.827506 3.612085 1.124978 0.000000 15 H 3.882456 4.433981 1.125494 1.798876 0.000000 16 C 3.210682 4.059093 1.521895 2.177599 2.173672 17 H 3.472895 4.479911 2.180175 2.291084 2.870465 18 H 4.284284 5.055197 2.168297 2.933043 2.266576 19 C 1.487682 2.249348 2.931865 2.347019 3.927654 20 C 2.331289 3.354978 3.427656 3.191379 4.507770 21 O 2.359861 3.350086 3.284247 2.618874 4.296482 22 O 2.504380 2.930992 3.488490 2.685129 4.273283 23 O 3.540273 4.543227 4.272065 4.033344 5.263850 16 17 18 19 20 16 C 0.000000 17 H 1.123778 0.000000 18 H 1.126358 1.803207 0.000000 19 C 3.526339 3.429808 4.612314 0.000000 20 C 2.941932 2.451134 3.984512 2.280243 0.000000 21 O 3.357486 2.829511 4.417208 1.410123 1.408931 22 O 4.400440 4.298732 5.404911 1.220646 3.405896 23 O 3.458084 2.691269 4.317635 3.406942 1.220527 21 22 23 21 O 0.000000 22 O 2.232873 0.000000 23 O 2.233148 4.435440 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 2.293698 -0.767978 -0.625999 2 1 0 2.889298 -1.364954 -1.331818 3 6 0 2.321592 0.627176 -0.687310 4 1 0 2.936548 1.138805 -1.441750 5 6 0 1.406078 1.330298 0.085450 6 1 0 1.261908 2.414799 -0.049027 7 6 0 1.338492 -1.377682 0.189676 8 1 0 1.154688 -2.461318 0.109179 9 6 0 -0.271682 0.694944 -1.107090 10 1 0 0.086467 1.321709 -1.927698 11 6 0 -0.304009 -0.717098 -1.096061 12 1 0 0.064458 -1.379827 -1.880927 13 6 0 0.908888 -0.728818 1.456730 14 1 0 -0.143477 -1.036355 1.708773 15 1 0 1.557846 -1.125660 2.286252 16 6 0 1.007135 0.789405 1.417865 17 1 0 0.035348 1.247409 1.747624 18 1 0 1.787086 1.125625 2.157672 19 6 0 -1.450677 -1.121123 -0.238672 20 6 0 -1.393775 1.158409 -0.241783 21 8 0 -2.062594 0.036082 0.285619 22 8 0 -1.950767 -2.185308 0.089042 23 8 0 -1.832215 2.248547 0.088450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211332 0.8819589 0.6761472 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 424.9629075048 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= 12.571411 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.373652 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.265935 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.383D-02 DiagD=F ESCF= -1.402753 Diff=-0.137D+00 RMSDP= 0.303D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.364409 Diff= 0.383D-01 RMSDP= 0.129D-03. It= 6 PL= 0.702D-03 DiagD=F ESCF= -1.364811 Diff=-0.402D-03 RMSDP= 0.134D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= -1.365079 Diff=-0.268D-03 RMSDP= 0.226D-04. It= 8 PL= 0.476D-04 DiagD=F ESCF= -1.364967 Diff= 0.113D-03 RMSDP= 0.166D-04. It= 9 PL= 0.345D-04 DiagD=F ESCF= -1.364971 Diff=-0.437D-05 RMSDP= 0.298D-04. It= 10 PL= 0.118D-04 DiagD=F ESCF= -1.364980 Diff=-0.934D-05 RMSDP= 0.519D-05. It= 11 PL= 0.112D-04 DiagD=F ESCF= -1.364976 Diff= 0.423D-05 RMSDP= 0.393D-05. 3-point extrapolation. It= 12 PL= 0.794D-05 DiagD=F ESCF= -1.364976 Diff=-0.241D-06 RMSDP= 0.102D-04. It= 13 PL= 0.309D-04 DiagD=F ESCF= -1.364976 Diff=-0.105D-06 RMSDP= 0.452D-05. It= 14 PL= 0.844D-05 DiagD=F ESCF= -1.364976 Diff= 0.211D-06 RMSDP= 0.342D-05. It= 15 PL= 0.651D-05 DiagD=F ESCF= -1.364976 Diff=-0.183D-06 RMSDP= 0.108D-04. It= 16 PL= 0.121D-05 DiagD=F ESCF= -1.364977 Diff=-0.103D-05 RMSDP= 0.929D-07. It= 17 PL= 0.704D-06 DiagD=F ESCF= -1.364977 Diff= 0.787D-06 RMSDP= 0.678D-07. Energy= -0.050162949299 NIter= 18. Dipole moment= 2.066465 -0.038500 -0.701876 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002170193 0.003111842 0.001069254 2 1 -0.000210938 0.000123260 0.000295901 3 6 -0.003450591 0.001974661 -0.002639563 4 1 -0.000119417 0.000067607 0.000009073 5 6 0.003742779 -0.002747918 0.005764868 6 1 -0.000745575 -0.000228678 -0.000229708 7 6 -0.002834324 -0.001143263 -0.004116570 8 1 0.000016082 0.000117079 0.000700848 9 6 0.002602718 0.003580864 -0.000460365 10 1 0.000028813 0.000168325 -0.000031515 11 6 0.000482242 -0.003164661 0.000926112 12 1 0.000324908 -0.000153249 -0.000631810 13 6 0.000771914 -0.000670256 0.000246592 14 1 -0.000681729 0.000259832 0.001153278 15 1 -0.000479884 -0.000300371 -0.000237701 16 6 -0.000523646 -0.000821214 0.000016627 17 1 0.000057330 0.000238284 -0.000192474 18 1 0.000283414 -0.000231642 0.000113666 19 6 -0.000412888 -0.000314921 -0.000439267 20 6 -0.001207102 0.000372486 -0.000082432 21 8 0.000834258 -0.000232811 -0.000863755 22 8 -0.000395073 -0.000110376 -0.000184535 23 8 -0.000253484 0.000105119 -0.000186524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764868 RMS 0.001525656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005547538 RMS 0.000802273 Search for a saddle point. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 Eigenvalues --- -0.03649 -0.00050 0.00712 0.00750 0.00974 Eigenvalues --- 0.01259 0.01284 0.01682 0.01974 0.02307 Eigenvalues --- 0.02546 0.02584 0.02776 0.02798 0.03660 Eigenvalues --- 0.03878 0.04054 0.04459 0.04622 0.04972 Eigenvalues --- 0.06006 0.06530 0.06800 0.07849 0.07897 Eigenvalues --- 0.07951 0.08112 0.08874 0.08974 0.09960 Eigenvalues --- 0.10209 0.12643 0.12717 0.13361 0.16177 Eigenvalues --- 0.16896 0.17028 0.20608 0.23811 0.25944 Eigenvalues --- 0.27573 0.28143 0.29356 0.31439 0.31695 Eigenvalues --- 0.32081 0.32313 0.33656 0.33992 0.34708 Eigenvalues --- 0.36387 0.36448 0.37101 0.38654 0.40432 Eigenvalues --- 0.45127 0.45915 0.54301 0.73995 0.75783 Eigenvalues --- 0.89946 1.24492 1.262881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00086 0.07079 -0.07676 0.00166 -0.09388 R6 R7 R8 R9 R10 1 -0.01598 0.41570 0.23356 -0.00584 0.11906 R11 R12 R13 R14 R15 1 0.21933 -0.01703 0.40521 0.22534 -0.01524 R16 R17 R18 R19 R20 1 0.11277 0.20191 -0.03447 -0.08366 0.03671 R21 R22 R23 R24 R25 1 -0.03522 0.03848 0.00114 0.00058 0.00309 R26 R27 R28 R29 R30 1 -0.01184 0.00153 0.00019 -0.02288 0.00449 R31 R32 R33 A1 A2 1 0.00107 0.00282 0.00095 -0.02838 0.01379 A3 A4 A5 A6 A7 1 0.00616 -0.02663 0.00560 0.01446 0.01862 A8 A9 A10 A11 A12 1 0.04291 0.00151 0.00536 0.03749 0.01169 A13 A14 A15 A16 A17 1 0.05214 0.04229 0.01267 0.05102 0.00823 A18 A19 A20 A21 A22 1 0.03691 0.00090 -0.00598 0.00100 0.00140 A23 A24 A25 A26 A27 1 -0.00080 0.00347 0.00831 -0.00489 -0.00400 A28 A29 A30 A31 A32 1 -0.00040 -0.00001 0.00048 -0.00570 0.00535 A33 A34 A35 A36 A37 1 0.00046 -0.00739 0.00600 0.00140 -0.00732 D1 D2 D3 D4 D5 1 -0.00429 -0.04642 0.04616 0.00404 -0.02823 D6 D7 D8 D9 D10 1 0.14277 -0.08341 0.08758 0.07701 -0.09750 D11 D12 D13 D14 D15 1 0.03049 -0.14402 0.09499 0.09317 0.09733 D16 D17 D18 D19 D20 1 -0.07336 -0.07519 -0.07103 -0.08106 -0.08225 D21 D22 D23 D24 D25 1 -0.08141 0.08219 0.08101 0.08184 -0.00662 D26 D27 D28 D29 D30 1 -0.22273 0.21201 -0.00410 0.20551 0.14905 D31 D32 D33 D34 D35 1 -0.00247 -0.05892 0.00931 0.06242 -0.19702 D36 D37 D38 D39 D40 1 -0.14391 -0.00938 -0.00999 -0.00964 -0.01066 D41 D42 D43 D44 D45 1 -0.01128 -0.01092 -0.01389 -0.01450 -0.01415 D46 D47 D48 D49 1 -0.01125 -0.05303 0.00851 0.05308 RFO step: Lambda0=3.396573816D-06 Lambda=-8.71025487D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03033442 RMS(Int)= 0.00051894 Iteration 2 RMS(Cart)= 0.00070588 RMS(Int)= 0.00009315 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 -0.00002 0.00000 -0.00053 -0.00053 2.07757 R2 2.63953 0.00082 0.00000 -0.00067 -0.00054 2.63899 R3 2.63851 -0.00352 0.00000 0.00775 0.00780 2.64631 R4 2.07794 0.00002 0.00000 0.00041 0.00041 2.07834 R5 2.62509 0.00555 0.00000 -0.00701 -0.00694 2.61815 R6 2.08300 -0.00036 0.00000 0.00069 0.00070 2.08370 R7 4.07091 0.00078 0.00000 0.01735 0.01731 4.08821 R8 4.54879 -0.00001 0.00000 0.02361 0.02368 4.57247 R9 2.82010 -0.00152 0.00000 0.00178 0.00176 2.82185 R10 5.33687 -0.00019 0.00000 0.00236 0.00239 5.33925 R11 4.79160 0.00091 0.00000 0.02984 0.02982 4.82142 R12 2.08259 -0.00039 0.00000 -0.00013 -0.00013 2.08245 R13 4.13470 0.00028 0.00000 -0.02438 -0.02446 4.11024 R14 4.59424 -0.00010 0.00000 -0.00986 -0.00984 4.58440 R15 2.80992 0.00183 0.00000 -0.00151 -0.00157 2.80835 R16 5.35455 -0.00021 0.00000 -0.01371 -0.01367 5.34088 R17 4.86314 0.00082 0.00000 -0.02415 -0.02415 4.83899 R18 2.06534 -0.00008 0.00000 -0.00006 -0.00009 2.06525 R19 2.66915 -0.00305 0.00000 0.00502 0.00500 2.67415 R20 2.81731 -0.00116 0.00000 -0.00299 -0.00300 2.81431 R21 2.06231 0.00032 0.00000 0.00042 0.00041 2.06272 R22 2.81131 -0.00081 0.00000 0.00098 0.00096 2.81227 R23 2.12590 -0.00003 0.00000 -0.00077 -0.00076 2.12514 R24 2.12688 0.00002 0.00000 0.00068 0.00068 2.12755 R25 2.87596 0.00003 0.00000 0.00056 0.00046 2.87642 R26 4.43522 0.00067 0.00000 0.06947 0.06951 4.50473 R27 2.12363 -0.00003 0.00000 0.00076 0.00075 2.12438 R28 2.12851 -0.00006 0.00000 -0.00054 -0.00054 2.12797 R29 4.63197 0.00031 0.00000 -0.08273 -0.08276 4.54921 R30 2.66475 -0.00004 0.00000 -0.00142 -0.00143 2.66331 R31 2.30669 -0.00029 0.00000 0.00012 0.00012 2.30680 R32 2.66249 -0.00028 0.00000 -0.00011 -0.00011 2.66238 R33 2.30646 -0.00024 0.00000 0.00023 0.00023 2.30669 A1 2.09814 0.00043 0.00000 0.00116 0.00121 2.09935 A2 2.10416 0.00008 0.00000 -0.00006 -0.00001 2.10415 A3 2.06630 -0.00046 0.00000 -0.00105 -0.00115 2.06515 A4 2.10137 -0.00017 0.00000 -0.00002 0.00002 2.10139 A5 2.05781 -0.00002 0.00000 0.00125 0.00117 2.05898 A6 2.11150 0.00016 0.00000 -0.00070 -0.00066 2.11084 A7 2.11335 -0.00021 0.00000 0.00108 0.00120 2.11456 A8 2.08220 -0.00038 0.00000 0.00792 0.00764 2.08984 A9 2.01591 0.00063 0.00000 -0.00613 -0.00601 2.00990 A10 2.09533 0.00008 0.00000 -0.00425 -0.00418 2.09115 A11 2.10007 0.00053 0.00000 -0.00878 -0.00911 2.09096 A12 2.02989 -0.00068 0.00000 0.00580 0.00583 2.03571 A13 2.19773 -0.00031 0.00000 -0.00074 -0.00074 2.19699 A14 2.09920 -0.00021 0.00000 0.00361 0.00361 2.10281 A15 1.86400 0.00059 0.00000 0.00059 0.00059 1.86459 A16 2.20651 -0.00039 0.00000 -0.00417 -0.00421 2.20229 A17 1.86883 0.00021 0.00000 -0.00195 -0.00200 1.86683 A18 2.10575 0.00001 0.00000 -0.00158 -0.00163 2.10412 A19 1.91972 -0.00002 0.00000 0.00489 0.00502 1.92474 A20 1.88345 -0.00058 0.00000 -0.00646 -0.00632 1.87713 A21 1.97676 0.00109 0.00000 -0.00045 -0.00093 1.97584 A22 1.85237 0.00011 0.00000 0.00222 0.00217 1.85454 A23 1.91646 -0.00050 0.00000 0.00050 0.00067 1.91713 A24 1.91064 -0.00017 0.00000 -0.00067 -0.00059 1.91006 A25 1.98409 -0.00092 0.00000 0.00280 0.00230 1.98639 A26 1.92351 0.00011 0.00000 -0.00559 -0.00541 1.91810 A27 1.86829 0.00039 0.00000 0.00478 0.00492 1.87321 A28 1.92118 0.00030 0.00000 -0.00014 0.00002 1.92120 A29 1.90256 0.00023 0.00000 0.00004 0.00013 1.90269 A30 1.85919 -0.00007 0.00000 -0.00200 -0.00207 1.85712 A31 1.90275 -0.00001 0.00000 0.00063 0.00059 1.90334 A32 2.35644 -0.00037 0.00000 -0.00051 -0.00050 2.35594 A33 2.02400 0.00038 0.00000 -0.00011 -0.00010 2.02390 A34 1.90383 -0.00003 0.00000 0.00028 0.00026 1.90409 A35 2.35332 -0.00025 0.00000 0.00058 0.00059 2.35391 A36 2.02604 0.00027 0.00000 -0.00086 -0.00085 2.02519 A37 1.88445 -0.00076 0.00000 0.00119 0.00114 1.88559 D1 0.00221 0.00041 0.00000 -0.00677 -0.00678 -0.00456 D2 2.97624 0.00024 0.00000 -0.00330 -0.00328 2.97296 D3 -2.95777 0.00011 0.00000 -0.00705 -0.00707 -2.96484 D4 0.01626 -0.00006 0.00000 -0.00358 -0.00357 0.01268 D5 -0.03140 0.00019 0.00000 0.00468 0.00463 -0.02676 D6 2.73807 -0.00015 0.00000 -0.01643 -0.01635 2.72172 D7 2.92794 0.00052 0.00000 0.00509 0.00506 2.93300 D8 -0.58578 0.00018 0.00000 -0.01601 -0.01593 -0.60171 D9 -2.95609 0.00068 0.00000 -0.00351 -0.00354 -2.95962 D10 0.60107 0.00040 0.00000 -0.01004 -0.01010 0.59098 D11 0.01692 0.00048 0.00000 0.00005 0.00005 0.01697 D12 -2.70911 0.00020 0.00000 -0.00648 -0.00651 -2.71562 D13 -0.63121 0.00033 0.00000 0.04411 0.04414 -0.58707 D14 -2.79741 0.00052 0.00000 0.04657 0.04662 -2.75079 D15 1.47065 0.00033 0.00000 0.04917 0.04914 1.51979 D16 2.90348 0.00024 0.00000 0.03649 0.03652 2.94000 D17 0.73729 0.00043 0.00000 0.03895 0.03900 0.77629 D18 -1.27784 0.00024 0.00000 0.04155 0.04152 -1.23632 D19 2.65658 0.00077 0.00000 0.05323 0.05317 2.70975 D20 -1.61314 0.00057 0.00000 0.05487 0.05488 -1.55826 D21 0.50482 0.00065 0.00000 0.04922 0.04916 0.55398 D22 -0.84372 0.00058 0.00000 0.03096 0.03089 -0.81283 D23 1.16974 0.00039 0.00000 0.03260 0.03261 1.20235 D24 -2.99548 0.00047 0.00000 0.02694 0.02689 -2.96859 D25 0.05318 -0.00028 0.00000 -0.03405 -0.03404 0.01914 D26 -2.61378 0.00005 0.00000 -0.01708 -0.01712 -2.63090 D27 2.67717 -0.00014 0.00000 -0.02612 -0.02609 2.65108 D28 0.01022 0.00019 0.00000 -0.00915 -0.00918 0.00104 D29 2.67417 -0.00034 0.00000 0.00484 0.00490 2.67907 D30 -0.46714 0.00008 0.00000 0.00407 0.00409 -0.46305 D31 0.01506 -0.00041 0.00000 -0.00107 -0.00104 0.01402 D32 -3.12625 0.00001 0.00000 -0.00184 -0.00185 -3.12810 D33 -0.03231 0.00009 0.00000 0.01653 0.01654 -0.01577 D34 3.10648 -0.00019 0.00000 0.01823 0.01823 3.12471 D35 -2.73222 0.00054 0.00000 0.03315 0.03315 -2.69907 D36 0.40657 0.00025 0.00000 0.03485 0.03484 0.44141 D37 0.08273 0.00028 0.00000 -0.06134 -0.06135 0.02137 D38 2.25019 -0.00001 0.00000 -0.06675 -0.06677 2.18342 D39 -1.99972 0.00021 0.00000 -0.06922 -0.06917 -2.06889 D40 -2.07083 -0.00010 0.00000 -0.06777 -0.06774 -2.13857 D41 0.09663 -0.00039 0.00000 -0.07318 -0.07316 0.02348 D42 2.12991 -0.00017 0.00000 -0.07565 -0.07556 2.05435 D43 2.18532 0.00014 0.00000 -0.07035 -0.07041 2.11491 D44 -1.93040 -0.00015 0.00000 -0.07576 -0.07583 -2.00623 D45 0.10287 0.00007 0.00000 -0.07822 -0.07823 0.02465 D46 0.04172 -0.00038 0.00000 -0.01711 -0.01714 0.02458 D47 -3.09767 -0.00015 0.00000 -0.01845 -0.01846 -3.11614 D48 -0.03533 0.00049 0.00000 0.01140 0.01139 -0.02394 D49 3.10604 0.00016 0.00000 0.01201 0.01203 3.11807 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.114011 0.001800 NO RMS Displacement 0.030362 0.001200 NO Predicted change in Energy=-2.427511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225621 0.693377 -0.759923 2 1 0 -2.807786 1.251112 -1.507388 3 6 0 -2.217947 -0.703043 -0.772047 4 1 0 -2.796954 -1.256266 -1.525891 5 6 0 -1.315829 -1.355102 0.052887 6 1 0 -1.143607 -2.440632 -0.035407 7 6 0 -1.313511 1.355631 0.071042 8 1 0 -1.158338 2.440883 -0.040878 9 6 0 0.390058 -0.707360 -1.109280 10 1 0 0.067995 -1.350659 -1.931981 11 6 0 0.391065 0.707732 -1.114482 12 1 0 0.055895 1.349369 -1.931446 13 6 0 -0.941200 0.760926 1.381099 14 1 0 0.071021 1.130149 1.703205 15 1 0 -1.673710 1.140983 2.146952 16 6 0 -0.958259 -0.761105 1.375435 17 1 0 0.035719 -1.159450 1.717628 18 1 0 -1.719786 -1.122287 2.122207 19 6 0 1.490636 1.144420 -0.211735 20 6 0 1.489621 -1.136077 -0.200939 21 8 0 2.116408 0.006151 0.335131 22 8 0 1.943605 2.222851 0.137453 23 8 0 1.938986 -2.212416 0.158989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099403 0.000000 3 C 1.396493 2.169644 0.000000 4 H 2.171229 2.507470 1.099812 0.000000 5 C 2.384249 3.384189 1.385465 2.167035 0.000000 6 H 3.393772 4.308734 2.171650 2.521473 1.102648 7 C 1.400367 2.176057 2.401446 3.401883 2.710795 8 H 2.170230 2.507366 3.397300 4.308044 3.800407 9 C 2.987623 3.770982 2.629722 3.260661 2.163389 10 H 3.288233 3.901231 2.643934 2.895126 2.419647 11 C 2.640637 3.268376 2.985714 3.766963 2.920876 12 H 2.647283 2.896574 3.275203 3.884914 3.623998 13 C 2.497654 3.473871 2.899884 3.995433 2.526276 14 H 3.395929 4.313939 3.837557 4.934301 3.289890 15 H 2.992470 3.827853 3.495308 4.527500 3.277747 16 C 2.877756 3.972460 2.490354 3.470401 1.493259 17 H 3.832086 4.929204 3.389070 4.307415 2.153213 18 H 3.443715 4.471099 2.966586 3.806161 2.121195 19 C 3.783453 4.490716 4.180988 5.086623 3.767477 20 C 4.178802 5.086568 3.776207 4.488281 2.825411 21 O 4.530413 5.403007 4.529397 5.403539 3.703097 22 O 4.530676 5.121083 5.167839 6.110963 4.840745 23 O 5.160619 6.107755 4.519417 5.116852 3.367502 6 7 8 9 10 6 H 0.000000 7 C 3.801554 0.000000 8 H 4.881540 1.101987 0.000000 9 C 2.551384 2.924250 3.667485 0.000000 10 H 2.500603 3.639322 4.410890 1.092884 0.000000 11 C 3.664944 2.175044 2.560681 1.415102 2.238225 12 H 4.404302 2.425957 2.498001 2.240035 2.700055 13 C 3.506769 1.486115 2.211656 3.182781 4.056324 14 H 4.153140 2.152145 2.504231 3.374655 4.401023 15 H 4.227489 2.117834 2.596526 4.275342 5.087191 16 C 2.201281 2.511617 3.506951 2.827482 3.512801 17 H 2.470904 3.295041 4.180970 2.884674 3.654757 18 H 2.593321 3.242285 4.205988 3.881508 4.436750 19 C 4.452295 2.826272 2.954162 2.333656 3.347921 20 C 2.943323 3.760336 4.453307 1.489268 2.250238 21 O 4.092889 3.695292 4.097958 2.361293 3.343161 22 O 5.595429 3.371244 3.114705 3.543161 4.535465 23 O 3.097136 4.828813 5.593438 2.504571 2.935198 11 12 13 14 15 11 C 0.000000 12 H 1.091544 0.000000 13 C 2.829431 3.509048 0.000000 14 H 2.867093 3.641288 1.124575 0.000000 15 H 3.884321 4.434894 1.125853 1.800309 0.000000 16 C 3.190273 4.051922 1.522137 2.178002 2.173717 17 H 3.410789 4.428354 2.180703 2.289917 2.898009 18 H 4.275606 5.068947 2.168393 2.907923 2.263874 19 C 1.488189 2.248976 2.932237 2.383801 3.946708 20 C 2.332598 3.350771 3.465595 3.282373 4.550193 21 O 2.360170 3.344745 3.318539 2.705293 4.351498 22 O 2.504657 2.933729 3.464964 2.674350 4.277089 23 O 3.541899 4.538971 4.316224 4.128758 5.314965 16 17 18 19 20 16 C 0.000000 17 H 1.124173 0.000000 18 H 1.126074 1.801905 0.000000 19 C 3.485286 3.338718 4.570782 0.000000 20 C 2.935587 2.407337 3.962005 2.280523 0.000000 21 O 3.335340 2.756663 4.379885 1.409364 1.408871 22 O 4.342512 4.192486 5.343185 1.220707 3.406319 23 O 3.461224 2.675915 4.292927 3.406876 1.220649 21 22 23 21 O 0.000000 22 O 2.232195 0.000000 23 O 2.232609 4.435322 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 2.307646 -0.711422 -0.647216 2 1 0 2.914385 -1.275480 -1.369985 3 6 0 2.311195 0.684980 -0.662796 4 1 0 2.923575 1.231852 -1.394581 5 6 0 1.382445 1.345988 0.124606 6 1 0 1.222174 2.432565 0.027160 7 6 0 1.358565 -1.364593 0.148799 8 1 0 1.199559 -2.448919 0.033333 9 6 0 -0.281458 0.708245 -1.102163 10 1 0 0.077578 1.346965 -1.913043 11 6 0 -0.293145 -0.706807 -1.104194 12 1 0 0.068879 -1.353067 -1.905914 13 6 0 0.939720 -0.763717 1.441879 14 1 0 -0.087171 -1.124412 1.724835 15 1 0 1.638669 -1.147361 2.236758 16 6 0 0.968695 0.758121 1.433440 17 1 0 -0.034852 1.164882 1.735443 18 1 0 1.703088 1.115422 2.208712 19 6 0 -1.430619 -1.132811 -0.244323 20 6 0 -1.412486 1.147632 -0.238664 21 8 0 -2.068594 0.011579 0.274973 22 8 0 -1.905223 -2.206870 0.089256 23 8 0 -1.867337 2.228274 0.100905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208958 0.8829355 0.6765120 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 424.9836385228 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= 12.581849 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.373893 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.267981 Diff=-0.894D+00 RMSDP= 0.240D-02. It= 4 PL= 0.339D-02 DiagD=F ESCF= -1.405161 Diff=-0.137D+00 RMSDP= 0.295D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= -1.366590 Diff= 0.386D-01 RMSDP= 0.119D-03. It= 6 PL= 0.728D-03 DiagD=F ESCF= -1.366952 Diff=-0.362D-03 RMSDP= 0.110D-03. It= 7 PL= 0.711D-04 DiagD=F ESCF= -1.367153 Diff=-0.200D-03 RMSDP= 0.936D-05. It= 8 PL= 0.339D-04 DiagD=F ESCF= -1.367061 Diff= 0.919D-04 RMSDP= 0.570D-05. It= 9 PL= 0.191D-04 DiagD=F ESCF= -1.367061 Diff=-0.560D-06 RMSDP= 0.801D-05. It= 10 PL= 0.779D-05 DiagD=F ESCF= -1.367062 Diff=-0.758D-06 RMSDP= 0.187D-05. It= 11 PL= 0.562D-05 DiagD=F ESCF= -1.367062 Diff= 0.263D-06 RMSDP= 0.141D-05. 3-point extrapolation. It= 12 PL= 0.404D-05 DiagD=F ESCF= -1.367062 Diff=-0.312D-07 RMSDP= 0.348D-05. It= 13 PL= 0.154D-04 DiagD=F ESCF= -1.367062 Diff=-0.151D-07 RMSDP= 0.164D-05. It= 14 PL= 0.449D-05 DiagD=F ESCF= -1.367062 Diff= 0.298D-07 RMSDP= 0.124D-05. It= 15 PL= 0.337D-05 DiagD=F ESCF= -1.367062 Diff=-0.241D-07 RMSDP= 0.338D-05. It= 16 PL= 0.313D-06 DiagD=F ESCF= -1.367062 Diff=-0.106D-06 RMSDP= 0.129D-06. It= 17 PL= 0.503D-06 DiagD=F ESCF= -1.367062 Diff= 0.735D-07 RMSDP= 0.968D-07. Energy= -0.050239580879 NIter= 18. Dipole moment= 2.072655 -0.013624 -0.703379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003962991 0.003963953 0.002067566 2 1 -0.000180923 0.000189981 0.000303776 3 6 -0.006161972 0.004603289 -0.004644495 4 1 -0.000156550 0.000166755 -0.000092034 5 6 0.007575436 -0.004376337 0.008596798 6 1 -0.000507607 -0.000066403 -0.000632942 7 6 -0.004753721 -0.002656281 -0.007021519 8 1 0.000211800 0.000087914 0.001025475 9 6 0.001271625 0.004927348 -0.000097319 10 1 0.000181921 0.000248824 0.000204593 11 6 -0.000195881 -0.004704480 0.001418183 12 1 0.000116228 -0.000094362 -0.000523067 13 6 0.000757164 -0.000991646 0.000629584 14 1 -0.000403079 0.000253508 0.000490229 15 1 -0.000164439 -0.000305181 0.000051697 16 6 -0.000516191 -0.001041735 -0.000245377 17 1 -0.000195848 0.000279690 0.000374023 18 1 0.000071570 -0.000220325 -0.000161683 19 6 -0.000326927 -0.000201994 -0.000624419 20 6 -0.000817345 0.000044035 -0.000549356 21 8 0.000709244 -0.000080608 -0.000025175 22 8 -0.000311401 -0.000069989 -0.000307507 23 8 -0.000166096 0.000044046 -0.000237032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008596798 RMS 0.002422497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009652507 RMS 0.001276855 Search for a saddle point. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.03729 -0.01170 0.00289 0.00727 0.00989 Eigenvalues --- 0.01189 0.01286 0.01687 0.01974 0.02186 Eigenvalues --- 0.02526 0.02581 0.02744 0.02826 0.03600 Eigenvalues --- 0.03825 0.04044 0.04460 0.04611 0.04974 Eigenvalues --- 0.05956 0.06753 0.06915 0.07850 0.07902 Eigenvalues --- 0.07956 0.08150 0.08891 0.09090 0.09964 Eigenvalues --- 0.10276 0.12639 0.12724 0.13393 0.16180 Eigenvalues --- 0.16916 0.17044 0.20637 0.23870 0.26119 Eigenvalues --- 0.27614 0.28164 0.29385 0.31459 0.31823 Eigenvalues --- 0.32088 0.32319 0.33932 0.34420 0.36375 Eigenvalues --- 0.36435 0.36518 0.37412 0.40228 0.44491 Eigenvalues --- 0.45156 0.47720 0.54552 0.73998 0.75832 Eigenvalues --- 0.89955 1.24504 1.262901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00072 0.07229 -0.08186 0.00117 -0.08869 R6 R7 R8 R9 R10 1 -0.01584 0.41855 0.22588 -0.01063 0.13468 R11 R12 R13 R14 R15 1 0.22802 -0.01579 0.41251 0.23764 -0.00993 R16 R17 R18 R19 R20 1 0.11986 0.22670 -0.03449 -0.08765 0.03510 R21 R22 R23 R24 R25 1 -0.03288 0.03605 0.00017 0.00092 0.00291 R26 R27 R28 R29 R30 1 0.05111 -0.00008 0.00133 0.07219 0.00543 R31 R32 R33 A1 A2 1 0.00049 0.00395 0.00035 -0.02646 0.01876 A3 A4 A5 A6 A7 1 0.00253 -0.02630 0.00860 0.01065 0.00037 A8 A9 A10 A11 A12 1 0.03653 0.01833 0.02312 0.03797 -0.00608 A13 A14 A15 A16 A17 1 0.05382 0.03787 0.01328 0.05069 0.01008 A18 A19 A20 A21 A22 1 0.03730 -0.00286 -0.00662 0.00683 0.00043 A23 A24 A25 A26 A27 1 0.00472 -0.00316 0.00199 0.00992 -0.01144 A28 A29 A30 A31 A32 1 -0.00103 0.00174 -0.00177 -0.00690 0.00426 A33 A34 A35 A36 A37 1 0.00269 -0.00812 0.00577 0.00233 -0.00746 D1 D2 D3 D4 D5 1 0.00239 -0.04446 0.03222 -0.01463 -0.02336 D6 D7 D8 D9 D10 1 0.13354 -0.05815 0.09874 0.08705 -0.07383 D11 D12 D13 D14 D15 1 0.03630 -0.12457 0.07860 0.07080 0.07404 D16 D17 D18 D19 D20 1 -0.06860 -0.07640 -0.07316 -0.07682 -0.08153 D21 D22 D23 D24 D25 1 -0.08579 0.08125 0.07654 0.07228 -0.00492 D26 D27 D28 D29 D30 1 -0.21642 0.21124 -0.00026 0.18937 0.13829 D31 D32 D33 D34 D35 1 -0.01887 -0.06995 0.01928 0.06969 -0.18302 D36 D37 D38 D39 D40 1 -0.13261 0.00072 0.01446 0.01275 -0.00404 D41 D42 D43 D44 D45 1 0.00970 0.00799 -0.00543 0.00831 0.00660 D46 D47 D48 D49 1 -0.03135 -0.07101 0.03120 0.07150 RFO step: Lambda0=3.868479179D-07 Lambda=-1.16966819D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.02816923 RMS(Int)= 0.00043691 Iteration 2 RMS(Cart)= 0.00048416 RMS(Int)= 0.00008908 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00008908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 -0.00001 0.00000 0.00123 0.00123 2.07880 R2 2.63899 0.00018 0.00000 0.00064 0.00063 2.63962 R3 2.64631 -0.00612 0.00000 -0.01818 -0.01813 2.62818 R4 2.07834 0.00006 0.00000 -0.00035 -0.00035 2.07800 R5 2.61815 0.00965 0.00000 0.01568 0.01563 2.63377 R6 2.08370 -0.00035 0.00000 -0.00228 -0.00228 2.08142 R7 4.08821 0.00032 0.00000 0.00467 0.00470 4.09292 R8 4.57247 -0.00046 0.00000 0.01163 0.01153 4.58400 R9 2.82185 -0.00237 0.00000 -0.00209 -0.00214 2.81971 R10 5.33925 -0.00027 0.00000 -0.03323 -0.03324 5.30601 R11 4.82142 0.00071 0.00000 -0.00891 -0.00890 4.81252 R12 2.08245 -0.00039 0.00000 -0.00105 -0.00108 2.08137 R13 4.11024 -0.00008 0.00000 -0.00420 -0.00433 4.10591 R14 4.58440 -0.00036 0.00000 -0.01922 -0.01910 4.56529 R15 2.80835 0.00270 0.00000 0.00160 0.00164 2.80999 R16 5.34088 -0.00043 0.00000 -0.01440 -0.01438 5.32650 R17 4.83899 0.00075 0.00000 -0.03153 -0.03146 4.80753 R18 2.06525 -0.00015 0.00000 -0.00216 -0.00212 2.06313 R19 2.67415 -0.00453 0.00000 -0.00743 -0.00737 2.66678 R20 2.81431 -0.00076 0.00000 0.00305 0.00307 2.81738 R21 2.06272 0.00046 0.00000 -0.00055 -0.00060 2.06212 R22 2.81227 -0.00050 0.00000 0.00413 0.00413 2.81640 R23 2.12514 -0.00003 0.00000 0.00171 0.00168 2.12682 R24 2.12755 0.00004 0.00000 -0.00112 -0.00112 2.12643 R25 2.87642 -0.00012 0.00000 -0.00026 -0.00026 2.87616 R26 4.50473 0.00035 0.00000 -0.16009 -0.16020 4.34453 R27 2.12438 0.00001 0.00000 0.00345 0.00349 2.12787 R28 2.12797 -0.00008 0.00000 -0.00255 -0.00255 2.12542 R29 4.54921 0.00057 0.00000 -0.17610 -0.17600 4.37321 R30 2.66331 0.00010 0.00000 0.00014 0.00011 2.66342 R31 2.30680 -0.00027 0.00000 0.00055 0.00055 2.30735 R32 2.66238 -0.00001 0.00000 0.00027 0.00022 2.66260 R33 2.30669 -0.00017 0.00000 0.00074 0.00074 2.30743 A1 2.09935 0.00057 0.00000 -0.00385 -0.00390 2.09546 A2 2.10415 0.00003 0.00000 -0.00323 -0.00329 2.10086 A3 2.06515 -0.00054 0.00000 0.00393 0.00385 2.06900 A4 2.10139 -0.00030 0.00000 -0.00048 -0.00044 2.10095 A5 2.05898 -0.00010 0.00000 -0.00338 -0.00350 2.05549 A6 2.11084 0.00035 0.00000 0.00412 0.00419 2.11503 A7 2.11456 -0.00015 0.00000 0.01729 0.01726 2.13182 A8 2.08984 -0.00076 0.00000 0.00646 0.00627 2.09611 A9 2.00990 0.00101 0.00000 -0.01237 -0.01262 1.99728 A10 2.09115 0.00004 0.00000 -0.00998 -0.01012 2.08103 A11 2.09096 0.00119 0.00000 0.00670 0.00665 2.09761 A12 2.03571 -0.00129 0.00000 0.01083 0.01078 2.04650 A13 2.19699 -0.00043 0.00000 0.00063 0.00061 2.19759 A14 2.10281 -0.00038 0.00000 0.00548 0.00552 2.10833 A15 1.86459 0.00079 0.00000 0.00083 0.00070 1.86529 A16 2.20229 -0.00055 0.00000 0.00370 0.00374 2.20603 A17 1.86683 0.00039 0.00000 -0.00021 -0.00034 1.86649 A18 2.10412 -0.00010 0.00000 0.00223 0.00223 2.10636 A19 1.92474 -0.00007 0.00000 -0.00187 -0.00185 1.92289 A20 1.87713 -0.00081 0.00000 0.00162 0.00160 1.87873 A21 1.97584 0.00156 0.00000 -0.00210 -0.00213 1.97371 A22 1.85454 0.00018 0.00000 0.00421 0.00420 1.85874 A23 1.91713 -0.00081 0.00000 -0.00814 -0.00817 1.90896 A24 1.91006 -0.00012 0.00000 0.00706 0.00708 1.91714 A25 1.98639 -0.00146 0.00000 0.00267 0.00266 1.98906 A26 1.91810 0.00018 0.00000 -0.02195 -0.02204 1.89607 A27 1.87321 0.00069 0.00000 0.01446 0.01445 1.88766 A28 1.92120 0.00052 0.00000 -0.00195 -0.00199 1.91921 A29 1.90269 0.00028 0.00000 0.00213 0.00195 1.90464 A30 1.85712 -0.00013 0.00000 0.00557 0.00570 1.86282 A31 1.90334 0.00004 0.00000 0.00050 0.00032 1.90366 A32 2.35594 -0.00043 0.00000 0.00096 0.00104 2.35699 A33 2.02390 0.00039 0.00000 -0.00146 -0.00137 2.02253 A34 1.90409 -0.00007 0.00000 0.00029 0.00010 1.90419 A35 2.35391 -0.00023 0.00000 0.00079 0.00088 2.35479 A36 2.02519 0.00030 0.00000 -0.00108 -0.00099 2.02420 A37 1.88559 -0.00114 0.00000 -0.00256 -0.00291 1.88267 D1 -0.00456 0.00057 0.00000 0.00389 0.00394 -0.00062 D2 2.97296 0.00028 0.00000 0.00606 0.00605 2.97901 D3 -2.96484 0.00019 0.00000 0.02372 0.02382 -2.94102 D4 0.01268 -0.00010 0.00000 0.02589 0.02593 0.03861 D5 -0.02676 0.00037 0.00000 -0.01273 -0.01264 -0.03940 D6 2.72172 -0.00010 0.00000 0.01140 0.01135 2.73307 D7 2.93300 0.00081 0.00000 -0.03268 -0.03265 2.90035 D8 -0.60171 0.00035 0.00000 -0.00855 -0.00865 -0.61036 D9 -2.95962 0.00102 0.00000 -0.00507 -0.00477 -2.96439 D10 0.59098 0.00051 0.00000 -0.03449 -0.03451 0.55647 D11 0.01697 0.00067 0.00000 -0.00335 -0.00311 0.01386 D12 -2.71562 0.00016 0.00000 -0.03276 -0.03285 -2.74847 D13 -0.58707 0.00054 0.00000 0.02291 0.02295 -0.56412 D14 -2.75079 0.00078 0.00000 0.04054 0.04044 -2.71035 D15 1.51979 0.00047 0.00000 0.03736 0.03740 1.55719 D16 2.94000 0.00028 0.00000 -0.01123 -0.01101 2.92899 D17 0.77629 0.00053 0.00000 0.00640 0.00648 0.78277 D18 -1.23632 0.00021 0.00000 0.00322 0.00344 -1.23288 D19 2.70975 0.00092 0.00000 -0.01546 -0.01549 2.69426 D20 -1.55826 0.00064 0.00000 -0.01053 -0.01058 -1.56884 D21 0.55398 0.00091 0.00000 -0.00186 -0.00191 0.55207 D22 -0.81283 0.00075 0.00000 0.00338 0.00348 -0.80935 D23 1.20235 0.00046 0.00000 0.00830 0.00839 1.21074 D24 -2.96859 0.00073 0.00000 0.01697 0.01705 -2.95154 D25 0.01914 -0.00013 0.00000 -0.00455 -0.00449 0.01465 D26 -2.63090 0.00038 0.00000 -0.01683 -0.01675 -2.64765 D27 2.65108 -0.00022 0.00000 0.01084 0.01088 2.66195 D28 0.00104 0.00029 0.00000 -0.00144 -0.00139 -0.00035 D29 2.67907 -0.00043 0.00000 0.03916 0.03915 2.71822 D30 -0.46305 -0.00004 0.00000 0.03664 0.03665 -0.42640 D31 0.01402 -0.00030 0.00000 0.02638 0.02636 0.04038 D32 -3.12810 0.00009 0.00000 0.02385 0.02386 -3.10423 D33 -0.01577 -0.00019 0.00000 -0.02393 -0.02401 -0.03977 D34 3.12471 -0.00032 0.00000 -0.02584 -0.02587 3.09885 D35 -2.69907 0.00045 0.00000 -0.03593 -0.03599 -2.73507 D36 0.44141 0.00032 0.00000 -0.03784 -0.03785 0.40356 D37 0.02137 0.00069 0.00000 -0.00270 -0.00267 0.01871 D38 2.18342 0.00026 0.00000 -0.03117 -0.03116 2.15226 D39 -2.06889 0.00056 0.00000 -0.02432 -0.02428 -2.09317 D40 -2.13857 0.00028 0.00000 0.00741 0.00736 -2.13120 D41 0.02348 -0.00016 0.00000 -0.02106 -0.02113 0.00235 D42 2.05435 0.00014 0.00000 -0.01421 -0.01425 2.04010 D43 2.11491 0.00060 0.00000 0.00291 0.00292 2.11783 D44 -2.00623 0.00017 0.00000 -0.02556 -0.02557 -2.03180 D45 0.02465 0.00046 0.00000 -0.01871 -0.01869 0.00596 D46 0.02458 -0.00003 0.00000 0.04047 0.04047 0.06505 D47 -3.11614 0.00008 0.00000 0.04197 0.04193 -3.07421 D48 -0.02394 0.00021 0.00000 -0.04139 -0.04135 -0.06529 D49 3.11807 -0.00010 0.00000 -0.03940 -0.03938 3.07869 Item Value Threshold Converged? Maximum Force 0.009653 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.116885 0.001800 NO RMS Displacement 0.028186 0.001200 NO Predicted change in Energy=-5.476745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241344 0.693139 -0.755211 2 1 0 -2.826235 1.251045 -1.501375 3 6 0 -2.225474 -0.703371 -0.780276 4 1 0 -2.796182 -1.252330 -1.543242 5 6 0 -1.320000 -1.357575 0.053166 6 1 0 -1.128903 -2.439579 -0.023776 7 6 0 -1.327514 1.353638 0.058980 8 1 0 -1.168963 2.435015 -0.077389 9 6 0 0.385776 -0.704881 -1.111028 10 1 0 0.065451 -1.341705 -1.937947 11 6 0 0.388483 0.706309 -1.106001 12 1 0 0.060775 1.357334 -1.918129 13 6 0 -0.929900 0.766570 1.366027 14 1 0 0.092614 1.132781 1.661019 15 1 0 -1.644546 1.152566 2.144807 16 6 0 -0.940135 -0.755394 1.364475 17 1 0 0.073362 -1.146954 1.660150 18 1 0 -1.667304 -1.119856 2.141264 19 6 0 1.472690 1.135231 -0.177705 20 6 0 1.469415 -1.143003 -0.185538 21 8 0 2.065578 -0.006999 0.396983 22 8 0 1.935956 2.209394 0.172143 23 8 0 1.924861 -2.222187 0.159234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100054 0.000000 3 C 1.396825 2.168096 0.000000 4 H 2.171103 2.503906 1.099628 0.000000 5 C 2.389096 3.389727 1.393733 2.176858 0.000000 6 H 3.403886 4.322608 2.188419 2.549148 1.101440 7 C 1.390773 2.165963 2.396240 3.393401 2.711230 8 H 2.154896 2.485171 3.385223 4.288716 3.797842 9 C 2.997136 3.780877 2.632113 3.257509 2.165878 10 H 3.295567 3.908299 2.644997 2.890108 2.425749 11 C 2.653152 3.284429 2.987651 3.764244 2.919280 12 H 2.663323 2.918871 3.281485 3.887556 3.628123 13 C 2.494980 3.471714 2.906175 4.002851 2.527405 14 H 3.388040 4.305160 3.834697 4.929623 3.283678 15 H 2.996221 3.834153 3.512562 4.550989 3.283459 16 C 2.878274 3.974452 2.500951 3.485208 1.492129 17 H 3.818085 4.914601 3.381877 4.301989 2.137338 18 H 3.464973 4.498123 3.003400 3.855840 2.130090 19 C 3.784575 4.499586 4.173723 5.078229 3.750533 20 C 4.179196 5.090727 3.768181 4.477793 2.807820 21 O 4.513017 5.395950 4.503775 5.380709 3.661202 22 O 4.539698 5.137856 5.168056 6.108945 4.831012 23 O 5.166489 6.115054 4.518270 5.111487 3.359751 6 7 8 9 10 6 H 0.000000 7 C 3.799314 0.000000 8 H 4.875053 1.101413 0.000000 9 C 2.546674 2.922632 3.653022 0.000000 10 H 2.509155 3.632209 4.387376 1.091764 0.000000 11 C 3.656539 2.172754 2.544033 1.411201 2.234020 12 H 4.406864 2.415848 2.462108 2.238251 2.699116 13 C 3.500078 1.486983 2.219079 3.167329 4.043735 14 H 4.134294 2.152225 2.511863 3.338740 4.367651 15 H 4.227546 2.119343 2.609408 4.262954 5.080783 16 C 2.190742 2.510458 3.508568 2.808683 3.501564 17 H 2.439657 3.283164 4.170482 2.823554 3.603372 18 H 2.592092 3.251082 4.219937 3.868429 4.437524 19 C 4.423940 2.818664 2.945816 2.332056 3.348728 20 C 2.908355 3.757103 4.446904 1.490891 2.254225 21 O 4.037225 3.671329 4.080529 2.362810 3.351693 22 O 5.571777 3.375702 3.123091 3.541551 4.534487 23 O 3.066957 4.834721 5.596184 2.506904 2.937826 11 12 13 14 15 11 C 0.000000 12 H 1.091228 0.000000 13 C 2.802265 3.480822 0.000000 14 H 2.815283 3.586327 1.125463 0.000000 15 H 3.860065 4.411065 1.125259 1.803376 0.000000 16 C 3.163076 4.030004 1.521999 2.172490 2.178400 17 H 3.344469 4.367573 2.180509 2.279816 2.910995 18 H 4.255098 5.059782 2.168722 2.898675 2.272538 19 C 1.490373 2.252090 2.879490 2.299026 3.887354 20 C 2.331442 3.352286 3.436647 3.237985 4.516293 21 O 2.362291 3.352668 3.241966 2.605661 4.261982 22 O 2.507507 2.934544 3.423483 2.602645 4.222355 23 O 3.540814 4.539078 4.305657 4.107103 5.298313 16 17 18 19 20 16 C 0.000000 17 H 1.126019 0.000000 18 H 1.124726 1.806135 0.000000 19 C 3.431400 3.247183 4.508058 0.000000 20 C 2.891143 2.314205 3.905579 2.278250 0.000000 21 O 3.245064 2.619926 4.267947 1.409422 1.408988 22 O 4.299247 4.116855 5.286286 1.220998 3.403552 23 O 3.436901 2.614751 4.248203 3.404444 1.221039 21 22 23 21 O 0.000000 22 O 2.231536 0.000000 23 O 2.232350 4.431614 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 -2.333606 0.684641 -0.614882 2 1 0 -2.961629 1.236273 -1.330010 3 6 0 -2.315228 -0.711958 -0.632012 4 1 0 -2.926909 -1.267238 -1.357747 5 6 0 -1.361899 -1.358530 0.152591 6 1 0 -1.172427 -2.440532 0.071704 7 6 0 -1.376761 1.352637 0.141740 8 1 0 -1.229302 2.433501 -0.010252 9 6 0 0.272936 -0.709144 -1.110992 10 1 0 -0.092162 -1.352081 -1.914287 11 6 0 0.271922 0.702051 -1.115019 12 1 0 -0.103358 1.347010 -1.911242 13 6 0 -0.903679 0.775000 1.427682 14 1 0 0.132935 1.145634 1.661622 15 1 0 -1.573897 1.164244 2.243468 16 6 0 -0.909668 -0.746964 1.436305 17 1 0 0.120132 -1.134100 1.676215 18 1 0 -1.590373 -1.108202 2.255545 19 6 0 1.406024 1.139633 -0.252727 20 6 0 1.408771 -1.138605 -0.246006 21 8 0 2.033921 0.002605 0.294432 22 8 0 1.885417 2.217174 0.063382 23 8 0 1.886175 -2.214413 0.079049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250192 0.8911879 0.6808132 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 426.0935986227 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= 0.979D+00 DiagD=T ESCF= 228.854523 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.143D+00 DiagD=T ESCF= 46.973035 Diff=-0.182D+03 RMSDP= 0.443D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 8.020340 Diff=-0.390D+02 RMSDP= 0.260D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.456080 Diff=-0.115D+02 RMSDP= 0.573D-02. It= 5 PL= 0.127D-01 DiagD=F ESCF= -1.176682 Diff= 0.228D+01 RMSDP= 0.242D-02. It= 6 PL= 0.106D-01 DiagD=F ESCF= -1.290395 Diff=-0.114D+00 RMSDP= 0.330D-02. It= 7 PL= 0.363D-02 DiagD=F ESCF= -1.423855 Diff=-0.133D+00 RMSDP= 0.292D-03. It= 8 PL= 0.131D-02 DiagD=F ESCF= -1.343240 Diff= 0.806D-01 RMSDP= 0.187D-03. It= 9 PL= 0.839D-03 DiagD=F ESCF= -1.343871 Diff=-0.631D-03 RMSDP= 0.252D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.344607 Diff=-0.736D-03 RMSDP= 0.389D-04. It= 11 PL= 0.874D-04 DiagD=F ESCF= -1.344226 Diff= 0.381D-03 RMSDP= 0.244D-04. It= 12 PL= 0.656D-04 DiagD=F ESCF= -1.344236 Diff=-0.979D-05 RMSDP= 0.402D-04. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.344253 Diff=-0.174D-04 RMSDP= 0.745D-05. It= 14 PL= 0.133D-04 DiagD=F ESCF= -1.344245 Diff= 0.802D-05 RMSDP= 0.502D-05. It= 15 PL= 0.937D-05 DiagD=F ESCF= -1.344246 Diff=-0.386D-06 RMSDP= 0.104D-04. It= 16 PL= 0.213D-05 DiagD=F ESCF= -1.344247 Diff=-0.107D-05 RMSDP= 0.133D-05. It= 17 PL= 0.225D-05 DiagD=F ESCF= -1.344246 Diff= 0.606D-06 RMSDP= 0.813D-06. It= 18 PL= 0.153D-05 DiagD=F ESCF= -1.344246 Diff=-0.103D-07 RMSDP= 0.145D-05. It= 19 PL= 0.375D-06 DiagD=F ESCF= -1.344246 Diff=-0.219D-07 RMSDP= 0.271D-06. 4-point extrapolation. It= 20 PL= 0.468D-06 DiagD=F ESCF= -1.344246 Diff= 0.100D-07 RMSDP= 0.181D-06. It= 21 PL= 0.428D-06 DiagD=F ESCF= -1.344246 Diff= 0.695D-09 RMSDP= 0.100D-05. It= 22 PL= 0.370D-06 DiagD=F ESCF= -1.344246 Diff=-0.959D-08 RMSDP= 0.114D-06. It= 23 PL= 0.199D-06 DiagD=F ESCF= -1.344246 Diff= 0.815D-08 RMSDP= 0.109D-06. It= 24 PL= 0.145D-06 DiagD=F ESCF= -1.344246 Diff=-0.118D-09 RMSDP= 0.197D-06. It= 25 PL= 0.774D-07 DiagD=F ESCF= -1.344246 Diff=-0.468D-09 RMSDP= 0.344D-07. Energy= -0.049401099793 NIter= 26. Dipole moment= -2.041977 -0.011394 -0.709092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029081 -0.000021013 -0.004740683 2 1 -0.000663505 -0.000038991 0.000235965 3 6 0.000188217 -0.002797920 0.003559209 4 1 0.000019096 -0.000205794 0.000636087 5 6 -0.000047945 0.001509598 0.001842030 6 1 -0.002068780 -0.000661472 -0.002106369 7 6 -0.000266109 0.001763133 -0.000561738 8 1 0.000270805 0.001200173 0.002840138 9 6 0.003258879 0.003599357 -0.000191575 10 1 0.000126720 -0.000444879 -0.000122941 11 6 0.002545536 -0.002908637 0.000671536 12 1 0.000376157 -0.000024967 -0.000836827 13 6 0.000638430 -0.000433337 0.000216436 14 1 -0.001848595 0.000857800 0.002123796 15 1 -0.000169544 -0.000683663 0.000117612 16 6 -0.000082589 -0.000654502 -0.000374008 17 1 -0.001622041 0.000734688 0.003283041 18 1 -0.000313612 -0.000512668 -0.000466693 19 6 -0.000183235 0.000876317 -0.001568239 20 6 -0.000518649 -0.001016930 -0.001034354 21 8 0.001766143 -0.000276674 -0.002162526 22 8 -0.000751910 -0.000444779 -0.000672792 23 8 -0.000624390 0.000585160 -0.000687103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740683 RMS 0.001487999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003153153 RMS 0.000957953 Search for a saddle point. Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 16 17 Eigenvalues --- -0.03706 0.00263 0.00669 0.00867 0.01021 Eigenvalues --- 0.01219 0.01296 0.01687 0.01968 0.02248 Eigenvalues --- 0.02517 0.02580 0.02718 0.02803 0.03688 Eigenvalues --- 0.03886 0.04047 0.04471 0.04671 0.04980 Eigenvalues --- 0.05984 0.06670 0.07029 0.07842 0.07890 Eigenvalues --- 0.07946 0.08140 0.08857 0.09080 0.09938 Eigenvalues --- 0.10256 0.12624 0.12703 0.13379 0.16154 Eigenvalues --- 0.16924 0.17017 0.20617 0.23838 0.26143 Eigenvalues --- 0.27519 0.28162 0.29386 0.31473 0.31793 Eigenvalues --- 0.32047 0.32319 0.33911 0.34239 0.36314 Eigenvalues --- 0.36436 0.36527 0.37408 0.40241 0.44845 Eigenvalues --- 0.45123 0.48470 0.54671 0.73989 0.75796 Eigenvalues --- 0.89992 1.24483 1.262991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00118 0.07239 -0.08860 0.00103 -0.08158 R6 R7 R8 R9 R10 1 -0.01653 0.41861 0.22628 -0.01144 0.12672 R11 R12 R13 R14 R15 1 0.22393 -0.01563 0.40907 0.22576 -0.00924 R16 R17 R18 R19 R20 1 0.11828 0.21330 -0.03497 -0.09023 0.03596 R21 R22 R23 R24 R25 1 -0.03248 0.03738 0.00061 0.00063 0.00262 R26 R27 R28 R29 R30 1 0.00365 0.00104 0.00052 0.02315 0.00533 R31 R32 R33 A1 A2 1 0.00060 0.00391 0.00055 -0.02829 0.01687 A3 A4 A5 A6 A7 1 0.00434 -0.02632 0.00698 0.01255 0.00722 A8 A9 A10 A11 A12 1 0.03652 0.01042 0.01703 0.03956 -0.00282 A13 A14 A15 A16 A17 1 0.05200 0.03804 0.01356 0.05052 0.00995 A18 A19 A20 A21 A22 1 0.03602 -0.00222 -0.00667 0.00603 0.00134 A23 A24 A25 A26 A27 1 0.00164 -0.00050 0.00316 0.00235 -0.00644 A28 A29 A30 A31 A32 1 -0.00084 0.00165 -0.00017 -0.00632 0.00430 A33 A34 A35 A36 A37 1 0.00213 -0.00757 0.00565 0.00180 -0.00830 D1 D2 D3 D4 D5 1 0.00311 -0.04220 0.04039 -0.00491 -0.02542 D6 D7 D8 D9 D10 1 0.13830 -0.06820 0.09553 0.08637 -0.08640 D11 D12 D13 D14 D15 1 0.03688 -0.13589 0.08651 0.08365 0.08604 D16 D17 D18 D19 D20 1 -0.07240 -0.07526 -0.07287 -0.08200 -0.08533 D21 D22 D23 D24 D25 1 -0.08677 0.08245 0.07911 0.07767 -0.00691 D26 D27 D28 D29 D30 1 -0.22091 0.21341 -0.00059 0.20191 0.14931 D31 D32 D33 D34 D35 1 -0.01005 -0.06265 0.01106 0.06128 -0.19357 D36 D37 D38 D39 D40 1 -0.14334 0.00066 0.00533 0.00561 -0.00190 D41 D42 D43 D44 D45 1 0.00277 0.00305 -0.00418 0.00049 0.00077 D46 D47 D48 D49 1 -0.01793 -0.05738 0.01763 0.05905 RFO step: Lambda0=2.304137805D-05 Lambda=-2.09398783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.02729198 RMS(Int)= 0.00044100 Iteration 2 RMS(Cart)= 0.00048788 RMS(Int)= 0.00012555 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07880 0.00017 0.00000 -0.00073 -0.00073 2.07807 R2 2.63962 0.00127 0.00000 0.00020 0.00019 2.63981 R3 2.62818 0.00266 0.00000 0.00229 0.00237 2.63055 R4 2.07800 -0.00035 0.00000 -0.00040 -0.00040 2.07760 R5 2.63377 -0.00230 0.00000 0.00415 0.00406 2.63783 R6 2.08142 -0.00019 0.00000 0.00112 0.00114 2.08256 R7 4.09292 0.00107 0.00000 0.00931 0.00946 4.10238 R8 4.58400 -0.00035 0.00000 0.00323 0.00311 4.58711 R9 2.81971 -0.00042 0.00000 -0.00413 -0.00414 2.81558 R10 5.30601 -0.00004 0.00000 0.02798 0.02795 5.33396 R11 4.81252 0.00117 0.00000 0.02565 0.02561 4.83813 R12 2.08137 0.00003 0.00000 0.00147 0.00141 2.08278 R13 4.10591 0.00042 0.00000 -0.00328 -0.00351 4.10241 R14 4.56529 0.00030 0.00000 0.01967 0.01981 4.58510 R15 2.80999 0.00065 0.00000 0.00488 0.00489 2.81489 R16 5.32650 -0.00035 0.00000 0.00844 0.00848 5.33498 R17 4.80753 0.00159 0.00000 0.02683 0.02695 4.83447 R18 2.06313 0.00047 0.00000 0.00106 0.00111 2.06425 R19 2.66678 -0.00207 0.00000 -0.00189 -0.00182 2.66496 R20 2.81738 -0.00183 0.00000 -0.00438 -0.00435 2.81303 R21 2.06212 0.00036 0.00000 0.00257 0.00251 2.06463 R22 2.81640 -0.00171 0.00000 -0.00330 -0.00330 2.81310 R23 2.12682 0.00022 0.00000 -0.00225 -0.00228 2.12454 R24 2.12643 -0.00005 0.00000 0.00134 0.00134 2.12777 R25 2.87616 0.00014 0.00000 -0.00004 -0.00004 2.87613 R26 4.34453 0.00315 0.00000 0.16823 0.16812 4.51265 R27 2.12787 0.00007 0.00000 -0.00306 -0.00303 2.12484 R28 2.12542 0.00005 0.00000 0.00220 0.00220 2.12763 R29 4.37321 0.00278 0.00000 0.15925 0.15935 4.53257 R30 2.66342 0.00058 0.00000 0.00022 0.00017 2.66360 R31 2.30735 -0.00087 0.00000 -0.00069 -0.00069 2.30666 R32 2.66260 0.00026 0.00000 0.00104 0.00098 2.66358 R33 2.30743 -0.00094 0.00000 -0.00073 -0.00073 2.30670 A1 2.09546 0.00065 0.00000 0.00443 0.00432 2.09978 A2 2.10086 0.00091 0.00000 0.00591 0.00577 2.10663 A3 2.06900 -0.00137 0.00000 -0.00549 -0.00558 2.06342 A4 2.10095 -0.00031 0.00000 0.00067 0.00072 2.10166 A5 2.05549 0.00120 0.00000 0.00436 0.00421 2.05970 A6 2.11503 -0.00095 0.00000 -0.00556 -0.00546 2.10958 A7 2.13182 -0.00298 0.00000 -0.02259 -0.02253 2.10929 A8 2.09611 0.00047 0.00000 -0.00664 -0.00683 2.08928 A9 1.99728 0.00243 0.00000 0.01965 0.01939 2.01667 A10 2.08103 0.00263 0.00000 0.01810 0.01780 2.09883 A11 2.09761 -0.00072 0.00000 -0.00637 -0.00645 2.09116 A12 2.04650 -0.00198 0.00000 -0.02115 -0.02117 2.02533 A13 2.19759 0.00000 0.00000 0.00029 0.00031 2.19790 A14 2.10833 -0.00071 0.00000 -0.00475 -0.00467 2.10366 A15 1.86529 0.00076 0.00000 0.00174 0.00161 1.86690 A16 2.20603 -0.00036 0.00000 -0.00676 -0.00675 2.19928 A17 1.86649 0.00048 0.00000 0.00090 0.00072 1.86721 A18 2.10636 -0.00020 0.00000 -0.00382 -0.00388 2.10248 A19 1.92289 -0.00079 0.00000 0.00094 0.00097 1.92386 A20 1.87873 0.00002 0.00000 -0.00469 -0.00472 1.87401 A21 1.97371 0.00084 0.00000 0.00623 0.00611 1.97982 A22 1.85874 0.00019 0.00000 -0.00291 -0.00292 1.85582 A23 1.90896 0.00037 0.00000 0.00942 0.00933 1.91829 A24 1.91714 -0.00067 0.00000 -0.00989 -0.00978 1.90736 A25 1.98906 -0.00052 0.00000 -0.00642 -0.00639 1.98266 A26 1.89607 0.00118 0.00000 0.02267 0.02256 1.91862 A27 1.88766 -0.00051 0.00000 -0.01213 -0.01212 1.87554 A28 1.91921 -0.00058 0.00000 0.00121 0.00126 1.92047 A29 1.90464 0.00058 0.00000 0.00049 0.00027 1.90491 A30 1.86282 -0.00013 0.00000 -0.00609 -0.00599 1.85683 A31 1.90366 -0.00043 0.00000 -0.00010 -0.00031 1.90336 A32 2.35699 -0.00057 0.00000 -0.00261 -0.00250 2.35448 A33 2.02253 0.00100 0.00000 0.00271 0.00281 2.02534 A34 1.90419 -0.00046 0.00000 -0.00035 -0.00060 1.90358 A35 2.35479 -0.00040 0.00000 -0.00087 -0.00075 2.35404 A36 2.02420 0.00086 0.00000 0.00123 0.00136 2.02556 A37 1.88267 -0.00027 0.00000 0.00126 0.00083 1.88350 D1 -0.00062 0.00085 0.00000 0.00157 0.00169 0.00107 D2 2.97901 0.00033 0.00000 -0.00250 -0.00242 2.97659 D3 -2.94102 -0.00032 0.00000 -0.02605 -0.02588 -2.96690 D4 0.03861 -0.00084 0.00000 -0.03011 -0.02998 0.00863 D5 -0.03940 0.00039 0.00000 0.01330 0.01355 -0.02586 D6 2.73307 -0.00025 0.00000 -0.01987 -0.01993 2.71314 D7 2.90035 0.00153 0.00000 0.04082 0.04105 2.94140 D8 -0.61036 0.00089 0.00000 0.00766 0.00757 -0.60279 D9 -2.96439 0.00127 0.00000 0.00992 0.01029 -2.95411 D10 0.55647 0.00099 0.00000 0.03585 0.03583 0.59229 D11 0.01386 0.00082 0.00000 0.00644 0.00677 0.02063 D12 -2.74847 0.00054 0.00000 0.03236 0.03231 -2.71615 D13 -0.56412 -0.00034 0.00000 -0.01114 -0.01111 -0.57523 D14 -2.71035 -0.00011 0.00000 -0.02524 -0.02532 -2.73567 D15 1.55719 -0.00031 0.00000 -0.02351 -0.02348 1.53371 D16 2.92899 0.00050 0.00000 0.02120 0.02148 2.95048 D17 0.78277 0.00072 0.00000 0.00709 0.00727 0.79004 D18 -1.23288 0.00053 0.00000 0.00883 0.00912 -1.22376 D19 2.69426 0.00044 0.00000 0.03371 0.03363 2.72789 D20 -1.56884 0.00026 0.00000 0.02810 0.02803 -1.54081 D21 0.55207 -0.00004 0.00000 0.01635 0.01630 0.56837 D22 -0.80935 0.00076 0.00000 0.00920 0.00943 -0.79992 D23 1.21074 0.00058 0.00000 0.00360 0.00383 1.21456 D24 -2.95154 0.00028 0.00000 -0.00816 -0.00790 -2.95944 D25 0.01465 0.00002 0.00000 -0.01410 -0.01401 0.00065 D26 -2.64765 0.00020 0.00000 0.00724 0.00729 -2.64035 D27 2.66195 -0.00003 0.00000 -0.02099 -0.02091 2.64104 D28 -0.00035 0.00016 0.00000 0.00035 0.00039 0.00004 D29 2.71822 -0.00064 0.00000 -0.03321 -0.03326 2.68496 D30 -0.42640 0.00035 0.00000 -0.02899 -0.02901 -0.45541 D31 0.04038 -0.00081 0.00000 -0.02834 -0.02837 0.01201 D32 -3.10423 0.00018 0.00000 -0.02412 -0.02412 -3.12835 D33 -0.03977 0.00055 0.00000 0.02771 0.02769 -0.01208 D34 3.09885 -0.00030 0.00000 0.02823 0.02824 3.12708 D35 -2.73507 0.00079 0.00000 0.04866 0.04862 -2.68645 D36 0.40356 -0.00006 0.00000 0.04918 0.04916 0.45272 D37 0.01871 -0.00037 0.00000 -0.01147 -0.01136 0.00735 D38 2.15226 0.00036 0.00000 0.01445 0.01452 2.16678 D39 -2.09317 0.00022 0.00000 0.00807 0.00816 -2.08501 D40 -2.13120 -0.00020 0.00000 -0.02399 -0.02400 -2.15520 D41 0.00235 0.00053 0.00000 0.00193 0.00188 0.00423 D42 2.04010 0.00038 0.00000 -0.00446 -0.00448 2.03562 D43 2.11783 -0.00026 0.00000 -0.02026 -0.02020 2.09763 D44 -2.03180 0.00047 0.00000 0.00566 0.00567 -2.02612 D45 0.00596 0.00032 0.00000 -0.00072 -0.00068 0.00527 D46 0.06505 -0.00108 0.00000 -0.04546 -0.04545 0.01960 D47 -3.07421 -0.00041 0.00000 -0.04586 -0.04587 -3.12008 D48 -0.06529 0.00119 0.00000 0.04570 0.04571 -0.01957 D49 3.07869 0.00041 0.00000 0.04238 0.04236 3.12105 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.115510 0.001800 NO RMS Displacement 0.027229 0.001200 NO Predicted change in Energy=-1.117979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223380 0.697882 -0.763298 2 1 0 -2.808331 1.255101 -1.509358 3 6 0 -2.221095 -0.699029 -0.769323 4 1 0 -2.802652 -1.253365 -1.519805 5 6 0 -1.312605 -1.356718 0.061684 6 1 0 -1.145554 -2.442112 -0.030611 7 6 0 -1.314214 1.354163 0.061599 8 1 0 -1.153462 2.439600 -0.042044 9 6 0 0.392281 -0.705294 -1.113793 10 1 0 0.066206 -1.346208 -1.936069 11 6 0 0.391817 0.704943 -1.113465 12 1 0 0.065054 1.347365 -1.934562 13 6 0 -0.946403 0.761296 1.377674 14 1 0 0.058887 1.141208 1.707848 15 1 0 -1.690739 1.135864 2.134950 16 6 0 -0.951135 -0.760676 1.378495 17 1 0 0.049708 -1.148830 1.713108 18 1 0 -1.702347 -1.127149 2.132824 19 6 0 1.488122 1.139916 -0.205212 20 6 0 1.488911 -1.139514 -0.205632 21 8 0 2.116838 0.000315 0.335858 22 8 0 1.935936 2.218463 0.149955 23 8 0 1.936619 -2.218035 0.149807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099666 0.000000 3 C 1.396926 2.170512 0.000000 4 H 2.171456 2.508494 1.099418 0.000000 5 C 2.394053 3.395139 1.395880 2.175323 0.000000 6 H 3.399721 4.315194 2.177343 2.525231 1.102045 7 C 1.392028 2.170277 2.393420 3.393448 2.710882 8 H 2.167606 2.508912 3.394078 4.305995 3.801068 9 C 2.988886 3.774061 2.635988 3.266929 2.170884 10 H 3.285712 3.900237 2.647996 2.900386 2.427395 11 C 2.638546 3.271139 2.986114 3.768914 2.921726 12 H 2.651531 2.906140 3.282070 3.893528 3.632494 13 C 2.493682 3.470672 2.892574 3.987468 2.520301 14 H 3.392911 4.310954 3.836817 4.933571 3.290969 15 H 2.979158 3.813687 3.476049 4.505775 3.264106 16 C 2.886742 3.981485 2.495941 3.474335 1.489939 17 H 3.835343 4.932702 3.394308 4.312611 2.150887 18 H 3.462620 4.490413 2.979068 3.816845 2.119958 19 C 3.779167 4.491500 4.178304 5.085931 3.761448 20 C 4.179488 5.089220 3.778348 4.489713 2.822610 21 O 4.531251 5.407087 4.530802 5.405236 3.698350 22 O 4.521737 5.117563 5.161176 6.107037 4.831432 23 O 5.161582 6.109832 4.520925 5.116531 3.362602 6 7 8 9 10 6 H 0.000000 7 C 3.801138 0.000000 8 H 4.881731 1.102160 0.000000 9 C 2.560226 2.921479 3.664468 0.000000 10 H 2.510007 3.631562 4.405368 1.092353 0.000000 11 C 3.666066 2.170899 2.558293 1.410238 2.233814 12 H 4.410299 2.426331 2.501875 2.234760 2.693575 13 C 3.504961 1.489573 2.207980 3.185965 4.055594 14 H 4.160901 2.154273 2.493539 3.388566 4.411964 15 H 4.217676 2.118540 2.593781 4.275883 5.081411 16 C 2.202409 2.517655 3.507226 2.831843 3.516272 17 H 2.478262 3.294349 4.171930 2.881917 3.654548 18 H 2.592218 3.255385 4.213434 3.886638 4.442033 19 C 4.449456 2.823150 2.948519 2.330491 3.346420 20 C 2.944113 3.761296 4.451847 1.488589 2.249716 21 O 4.091815 3.698681 4.097290 2.360819 3.343631 22 O 5.590093 3.364268 3.103247 3.539532 4.533682 23 O 3.095570 4.830766 5.592761 2.504007 2.934179 11 12 13 14 15 11 C 0.000000 12 H 1.092557 0.000000 13 C 2.828388 3.512467 0.000000 14 H 2.874191 3.648244 1.124258 0.000000 15 H 3.882645 4.437169 1.125968 1.801009 0.000000 16 C 3.187699 4.056208 1.521980 2.178481 2.171659 17 H 3.397503 4.420036 2.180214 2.290062 2.902918 18 H 4.275568 5.078440 2.169777 2.903100 2.263044 19 C 1.488627 2.249180 2.928445 2.387993 3.947345 20 C 2.330192 3.346809 3.471410 3.302736 4.556955 21 O 2.360664 3.343527 3.323841 2.723813 4.361633 22 O 2.504251 2.933295 3.455214 2.666612 4.273756 23 O 3.539219 4.534251 4.323874 4.151853 5.324205 16 17 18 19 20 16 C 0.000000 17 H 1.124418 0.000000 18 H 1.125893 1.801757 0.000000 19 C 3.474241 3.314716 4.559067 0.000000 20 C 2.933735 2.398532 3.956344 2.279429 0.000000 21 O 3.328462 2.736855 4.368802 1.409515 1.409508 22 O 4.326634 4.164128 5.325598 1.220633 3.406212 23 O 3.460158 2.673489 4.285378 3.406321 1.220651 21 22 23 21 O 0.000000 22 O 2.233264 0.000000 23 O 2.233421 4.436498 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 2.310668 -0.697992 -0.651476 2 1 0 2.924761 -1.255054 -1.373858 3 6 0 2.308733 0.698920 -0.657191 4 1 0 2.919698 1.253415 -1.383812 5 6 0 1.367988 1.356458 0.137243 6 1 0 1.204821 2.441892 0.038690 7 6 0 1.369388 -1.354423 0.136453 8 1 0 1.212796 -2.439817 0.026196 9 6 0 -0.288889 0.705516 -1.105243 10 1 0 0.069656 1.346631 -1.913729 11 6 0 -0.288548 -0.704722 -1.105296 12 1 0 0.070537 -1.346943 -1.912941 13 6 0 0.949612 -0.761892 1.437040 14 1 0 -0.068034 -1.141806 1.726895 15 1 0 1.663236 -1.136739 2.223192 16 6 0 0.954427 0.760079 1.438480 17 1 0 -0.058893 1.148229 1.733164 18 1 0 1.675096 1.126274 2.222170 19 6 0 -1.420115 -1.139851 -0.241451 20 6 0 -1.420709 1.139578 -0.241257 21 8 0 -2.069748 -0.000345 0.274529 22 8 0 -1.881774 -2.218458 0.095333 23 8 0 -1.882105 2.218040 0.096416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206613 0.8838662 0.6771663 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0493028690 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= 228.718842 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.145D+00 DiagD=T ESCF= 47.075788 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.569D-01 DiagD=T ESCF= 8.007542 Diff=-0.391D+02 RMSDP= 0.259D-01. It= 4 PL= 0.333D-01 DiagD=F ESCF= -3.445194 Diff=-0.115D+02 RMSDP= 0.574D-02. It= 5 PL= 0.126D-01 DiagD=F ESCF= -1.202395 Diff= 0.224D+01 RMSDP= 0.244D-02. It= 6 PL= 0.106D-01 DiagD=F ESCF= -1.317935 Diff=-0.116D+00 RMSDP= 0.338D-02. It= 7 PL= 0.361D-02 DiagD=F ESCF= -1.456735 Diff=-0.139D+00 RMSDP= 0.299D-03. It= 8 PL= 0.128D-02 DiagD=F ESCF= -1.371868 Diff= 0.849D-01 RMSDP= 0.192D-03. It= 9 PL= 0.820D-03 DiagD=F ESCF= -1.372534 Diff=-0.666D-03 RMSDP= 0.251D-03. It= 10 PL= 0.182D-03 DiagD=F ESCF= -1.373269 Diff=-0.735D-03 RMSDP= 0.390D-04. It= 11 PL= 0.859D-04 DiagD=F ESCF= -1.372892 Diff= 0.378D-03 RMSDP= 0.246D-04. It= 12 PL= 0.646D-04 DiagD=F ESCF= -1.372902 Diff=-0.988D-05 RMSDP= 0.408D-04. It= 13 PL= 0.160D-04 DiagD=F ESCF= -1.372919 Diff=-0.179D-04 RMSDP= 0.750D-05. It= 14 PL= 0.133D-04 DiagD=F ESCF= -1.372911 Diff= 0.831D-05 RMSDP= 0.505D-05. It= 15 PL= 0.906D-05 DiagD=F ESCF= -1.372912 Diff=-0.390D-06 RMSDP= 0.105D-04. It= 16 PL= 0.170D-05 DiagD=F ESCF= -1.372913 Diff=-0.108D-05 RMSDP= 0.136D-05. It= 17 PL= 0.232D-05 DiagD=F ESCF= -1.372912 Diff= 0.611D-06 RMSDP= 0.830D-06. It= 18 PL= 0.151D-05 DiagD=F ESCF= -1.372912 Diff=-0.108D-07 RMSDP= 0.152D-05. It= 19 PL= 0.371D-06 DiagD=F ESCF= -1.372912 Diff=-0.239D-07 RMSDP= 0.272D-06. 4-point extrapolation. It= 20 PL= 0.477D-06 DiagD=F ESCF= -1.372912 Diff= 0.114D-07 RMSDP= 0.180D-06. It= 21 PL= 0.406D-06 DiagD=F ESCF= -1.372912 Diff= 0.799D-09 RMSDP= 0.102D-05. It= 22 PL= 0.357D-06 DiagD=F ESCF= -1.372912 Diff=-0.997D-08 RMSDP= 0.115D-06. It= 23 PL= 0.191D-06 DiagD=F ESCF= -1.372912 Diff= 0.849D-08 RMSDP= 0.110D-06. It= 24 PL= 0.150D-06 DiagD=F ESCF= -1.372912 Diff=-0.202D-09 RMSDP= 0.218D-06. It= 25 PL= 0.654D-07 DiagD=F ESCF= -1.372912 Diff=-0.435D-09 RMSDP= 0.314D-07. Energy= -0.050454575123 NIter= 26. Dipole moment= 2.066324 0.002755 -0.704143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001092789 -0.001080965 -0.001995216 2 1 -0.000105529 -0.000038519 -0.000026480 3 6 0.001177743 -0.001369566 0.001742397 4 1 0.000082267 -0.000061676 0.000149047 5 6 -0.001299375 0.001113458 -0.000895443 6 1 -0.000392547 -0.000033239 -0.000604157 7 6 0.000998946 0.001280167 0.001183624 8 1 0.000152864 0.000222925 0.000474086 9 6 0.000477848 0.000654640 0.000194665 10 1 -0.000056994 -0.000166511 0.000077622 11 6 0.000551894 -0.000381071 0.000084350 12 1 -0.000038567 -0.000040441 0.000111414 13 6 0.000157243 -0.000047638 -0.000056339 14 1 -0.000337795 0.000164169 0.000405264 15 1 -0.000026398 -0.000117634 0.000011639 16 6 0.000108290 -0.000036343 -0.000068329 17 1 -0.000283733 0.000183758 0.000580812 18 1 -0.000038510 -0.000122354 -0.000065417 19 6 0.000079958 0.000215722 -0.000481753 20 6 0.000004911 -0.000296272 -0.000255637 21 8 0.000144206 -0.000086570 -0.000195188 22 8 -0.000139763 -0.000108445 -0.000183949 23 8 -0.000124169 0.000152408 -0.000187014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995216 RMS 0.000589299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002247240 RMS 0.000355669 Search for a saddle point. Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.03727 -0.00585 0.00742 0.01031 0.01092 Eigenvalues --- 0.01255 0.01325 0.01700 0.01971 0.02361 Eigenvalues --- 0.02446 0.02578 0.02643 0.02803 0.03652 Eigenvalues --- 0.03867 0.04035 0.04475 0.04675 0.04960 Eigenvalues --- 0.05959 0.06815 0.06980 0.07872 0.07904 Eigenvalues --- 0.07970 0.08159 0.08902 0.09146 0.09972 Eigenvalues --- 0.10285 0.12653 0.12736 0.13395 0.16216 Eigenvalues --- 0.16960 0.17051 0.20644 0.23938 0.26206 Eigenvalues --- 0.27627 0.28177 0.29407 0.31571 0.31827 Eigenvalues --- 0.32089 0.32321 0.33949 0.34538 0.36387 Eigenvalues --- 0.36439 0.36552 0.37425 0.40323 0.45135 Eigenvalues --- 0.45302 0.49638 0.54874 0.74035 0.75867 Eigenvalues --- 0.89986 1.24510 1.263081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00092 0.07285 -0.08512 0.00131 -0.08979 R6 R7 R8 R9 R10 1 -0.01629 0.42241 0.21890 -0.01142 0.13429 R11 R12 R13 R14 R15 1 0.22903 -0.01550 0.40039 0.20862 -0.00921 R16 R17 R18 R19 R20 1 0.12160 0.21033 -0.03502 -0.09053 0.03498 R21 R22 R23 R24 R25 1 -0.03066 0.03685 0.00088 0.00047 0.00249 R26 R27 R28 R29 R30 1 0.00657 0.00102 0.00040 0.01399 0.00617 R31 R32 R33 A1 A2 1 0.00023 0.00518 0.00016 -0.02676 0.01975 A3 A4 A5 A6 A7 1 0.00156 -0.02859 0.01094 0.01086 0.00181 A8 A9 A10 A11 A12 1 0.04037 0.01793 0.02555 0.03887 -0.00653 A13 A14 A15 A16 A17 1 0.05623 0.03674 0.01423 0.05367 0.01043 A18 A19 A20 A21 A22 1 0.03743 -0.00514 -0.00627 0.00818 0.00273 A23 A24 A25 A26 A27 1 0.00198 -0.00198 0.00159 0.00499 -0.00674 A28 A29 A30 A31 A32 1 -0.00296 0.00364 -0.00074 -0.00755 0.00470 A33 A34 A35 A36 A37 1 0.00293 -0.00881 0.00716 0.00169 -0.00791 D1 D2 D3 D4 D5 1 0.00375 -0.04075 0.03686 -0.00764 -0.02735 D6 D7 D8 D9 D10 1 0.13520 -0.06542 0.09714 0.08735 -0.08789 D11 D12 D13 D14 D15 1 0.03871 -0.13653 0.09366 0.09255 0.09454 D16 D17 D18 D19 D20 1 -0.06863 -0.06973 -0.06775 -0.07818 -0.08112 D21 D22 D23 D24 D25 1 -0.08284 0.08440 0.08146 0.07974 -0.01137 D26 D27 D28 D29 D30 1 -0.22534 0.21313 -0.00084 0.20734 0.15816 D31 D32 D33 D34 D35 1 -0.00978 -0.05895 0.01120 0.05790 -0.19469 D36 D37 D38 D39 D40 1 -0.14799 -0.00851 -0.00307 -0.00354 -0.00924 D41 D42 D43 D44 D45 1 -0.00381 -0.00428 -0.01252 -0.00709 -0.00755 D46 D47 D48 D49 1 -0.01749 -0.05430 0.01698 0.05577 RFO step: Lambda0=7.413894436D-07 Lambda=-5.86003662D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.03145053 RMS(Int)= 0.00055371 Iteration 2 RMS(Cart)= 0.00076973 RMS(Int)= 0.00010730 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 0.00005 0.00000 -0.00099 -0.00099 2.07708 R2 2.63981 0.00014 0.00000 -0.00133 -0.00124 2.63856 R3 2.63055 0.00225 0.00000 0.01489 0.01493 2.64549 R4 2.07760 -0.00011 0.00000 0.00060 0.00060 2.07820 R5 2.63783 -0.00222 0.00000 -0.01184 -0.01180 2.62603 R6 2.08256 -0.00003 0.00000 0.00114 0.00109 2.08366 R7 4.10238 0.00017 0.00000 0.02033 0.02022 4.12259 R8 4.58711 -0.00022 0.00000 0.03028 0.03028 4.61739 R9 2.81558 0.00026 0.00000 -0.00086 -0.00091 2.81466 R10 5.33396 0.00004 0.00000 -0.01487 -0.01486 5.31910 R11 4.83813 0.00011 0.00000 0.02914 0.02923 4.86735 R12 2.08278 0.00006 0.00000 0.00004 0.00000 2.08278 R13 4.10241 0.00004 0.00000 -0.02863 -0.02873 4.07368 R14 4.58510 -0.00011 0.00000 -0.01002 -0.00998 4.57513 R15 2.81489 -0.00018 0.00000 0.00108 0.00105 2.81593 R16 5.33498 0.00005 0.00000 -0.02876 -0.02874 5.30624 R17 4.83447 0.00025 0.00000 -0.02537 -0.02528 4.80919 R18 2.06425 0.00015 0.00000 0.00023 0.00023 2.06448 R19 2.66496 -0.00034 0.00000 -0.00222 -0.00218 2.66278 R20 2.81303 -0.00040 0.00000 -0.00306 -0.00307 2.80995 R21 2.06463 -0.00005 0.00000 0.00088 0.00086 2.06549 R22 2.81310 -0.00045 0.00000 0.00133 0.00133 2.81442 R23 2.12454 0.00006 0.00000 0.00017 0.00017 2.12471 R24 2.12777 -0.00001 0.00000 0.00005 0.00005 2.12782 R25 2.87613 0.00005 0.00000 0.00098 0.00087 2.87699 R26 4.51265 0.00063 0.00000 0.03010 0.03007 4.54273 R27 2.12484 -0.00002 0.00000 0.00068 0.00069 2.12553 R28 2.12763 0.00002 0.00000 -0.00054 -0.00054 2.12709 R29 4.53257 0.00041 0.00000 -0.10690 -0.10688 4.42569 R30 2.66360 0.00019 0.00000 -0.00075 -0.00075 2.66284 R31 2.30666 -0.00020 0.00000 0.00016 0.00016 2.30682 R32 2.66358 0.00007 0.00000 0.00148 0.00147 2.66505 R33 2.30670 -0.00023 0.00000 0.00010 0.00010 2.30680 A1 2.09978 0.00014 0.00000 0.00559 0.00562 2.10540 A2 2.10663 0.00029 0.00000 0.00342 0.00344 2.11007 A3 2.06342 -0.00040 0.00000 -0.00716 -0.00725 2.05617 A4 2.10166 -0.00008 0.00000 -0.00300 -0.00295 2.09872 A5 2.05970 0.00040 0.00000 0.00704 0.00696 2.06666 A6 2.10958 -0.00033 0.00000 -0.00445 -0.00441 2.10516 A7 2.10929 -0.00089 0.00000 -0.01736 -0.01732 2.09197 A8 2.08928 0.00039 0.00000 0.00935 0.00909 2.09837 A9 2.01667 0.00050 0.00000 0.01157 0.01174 2.02841 A10 2.09883 0.00066 0.00000 0.00856 0.00856 2.10739 A11 2.09116 -0.00038 0.00000 -0.01028 -0.01058 2.08057 A12 2.02533 -0.00025 0.00000 -0.00515 -0.00502 2.02031 A13 2.19790 0.00002 0.00000 0.00289 0.00286 2.20076 A14 2.10366 -0.00019 0.00000 0.00103 0.00099 2.10465 A15 1.86690 0.00017 0.00000 0.00243 0.00242 1.86933 A16 2.19928 -0.00005 0.00000 -0.00420 -0.00424 2.19504 A17 1.86721 0.00010 0.00000 -0.00155 -0.00157 1.86565 A18 2.10248 -0.00005 0.00000 -0.00157 -0.00163 2.10085 A19 1.92386 -0.00019 0.00000 -0.00346 -0.00328 1.92058 A20 1.87401 0.00014 0.00000 -0.00290 -0.00273 1.87128 A21 1.97982 -0.00004 0.00000 0.00257 0.00201 1.98183 A22 1.85582 0.00002 0.00000 0.00497 0.00488 1.86070 A23 1.91829 0.00021 0.00000 0.00145 0.00158 1.91987 A24 1.90736 -0.00015 0.00000 -0.00254 -0.00236 1.90500 A25 1.98266 0.00007 0.00000 -0.00284 -0.00338 1.97928 A26 1.91862 0.00030 0.00000 0.00171 0.00186 1.92049 A27 1.87554 -0.00024 0.00000 0.00338 0.00354 1.87908 A28 1.92047 -0.00025 0.00000 -0.00388 -0.00377 1.91671 A29 1.90491 0.00013 0.00000 0.00436 0.00455 1.90946 A30 1.85683 -0.00002 0.00000 -0.00250 -0.00256 1.85427 A31 1.90336 -0.00009 0.00000 0.00042 0.00042 1.90378 A32 2.35448 -0.00013 0.00000 -0.00166 -0.00166 2.35282 A33 2.02534 0.00022 0.00000 0.00123 0.00123 2.02657 A34 1.90358 -0.00013 0.00000 -0.00076 -0.00076 1.90282 A35 2.35404 -0.00007 0.00000 0.00124 0.00124 2.35528 A36 2.02556 0.00020 0.00000 -0.00049 -0.00049 2.02507 A37 1.88350 -0.00004 0.00000 -0.00059 -0.00059 1.88291 D1 0.00107 0.00014 0.00000 0.00339 0.00340 0.00447 D2 2.97659 0.00001 0.00000 0.00023 0.00032 2.97691 D3 -2.96690 -0.00004 0.00000 -0.00892 -0.00899 -2.97589 D4 0.00863 -0.00017 0.00000 -0.01208 -0.01208 -0.00345 D5 -0.02586 0.00002 0.00000 0.00073 0.00080 -0.02506 D6 2.71314 0.00005 0.00000 -0.01988 -0.01985 2.69329 D7 2.94140 0.00019 0.00000 0.01331 0.01345 2.95484 D8 -0.60279 0.00022 0.00000 -0.00730 -0.00720 -0.60999 D9 -2.95411 0.00025 0.00000 0.00875 0.00861 -2.94550 D10 0.59229 0.00014 0.00000 -0.00408 -0.00416 0.58813 D11 0.02063 0.00015 0.00000 0.00573 0.00566 0.02629 D12 -2.71615 0.00004 0.00000 -0.00710 -0.00710 -2.72326 D13 -0.57523 -0.00016 0.00000 0.04552 0.04550 -0.52973 D14 -2.73567 -0.00011 0.00000 0.05137 0.05147 -2.68420 D15 1.53371 -0.00011 0.00000 0.05158 0.05157 1.58528 D16 2.95048 0.00005 0.00000 0.03984 0.03969 2.99017 D17 0.79004 0.00010 0.00000 0.04569 0.04566 0.83570 D18 -1.22376 0.00010 0.00000 0.04590 0.04576 -1.17800 D19 2.72789 -0.00011 0.00000 0.04960 0.04951 2.77740 D20 -1.54081 -0.00011 0.00000 0.05206 0.05208 -1.48873 D21 0.56837 -0.00022 0.00000 0.04847 0.04848 0.61686 D22 -0.79992 0.00012 0.00000 0.03297 0.03300 -0.76692 D23 1.21456 0.00013 0.00000 0.03543 0.03557 1.25014 D24 -2.95944 0.00001 0.00000 0.03183 0.03198 -2.92746 D25 0.00065 0.00004 0.00000 -0.03586 -0.03585 -0.03521 D26 -2.64035 0.00005 0.00000 -0.02076 -0.02077 -2.66113 D27 2.64104 -0.00002 0.00000 -0.02279 -0.02275 2.61829 D28 0.00004 -0.00001 0.00000 -0.00768 -0.00767 -0.00763 D29 2.68496 -0.00005 0.00000 0.02034 0.02034 2.70530 D30 -0.45541 0.00007 0.00000 0.02513 0.02515 -0.43026 D31 0.01201 -0.00006 0.00000 0.00750 0.00749 0.01951 D32 -3.12835 0.00005 0.00000 0.01230 0.01230 -3.11605 D33 -0.01208 0.00007 0.00000 0.00548 0.00546 -0.00663 D34 3.12708 -0.00005 0.00000 0.00255 0.00255 3.12964 D35 -2.68645 0.00008 0.00000 0.02048 0.02046 -2.66599 D36 0.45272 -0.00004 0.00000 0.01756 0.01755 0.47027 D37 0.00735 -0.00022 0.00000 -0.06468 -0.06469 -0.05734 D38 2.16678 0.00003 0.00000 -0.06750 -0.06758 2.09920 D39 -2.08501 -0.00006 0.00000 -0.07019 -0.07018 -2.15519 D40 -2.15520 -0.00011 0.00000 -0.06312 -0.06307 -2.21827 D41 0.00423 0.00014 0.00000 -0.06594 -0.06595 -0.06173 D42 2.03562 0.00005 0.00000 -0.06864 -0.06856 1.96706 D43 2.09763 -0.00017 0.00000 -0.06847 -0.06850 2.02914 D44 -2.02612 0.00008 0.00000 -0.07129 -0.07138 -2.09751 D45 0.00527 -0.00001 0.00000 -0.07398 -0.07399 -0.06872 D46 0.01960 -0.00011 0.00000 -0.00076 -0.00076 0.01884 D47 -3.12008 -0.00001 0.00000 0.00155 0.00154 -3.11855 D48 -0.01957 0.00010 0.00000 -0.00404 -0.00403 -0.02360 D49 3.12105 0.00001 0.00000 -0.00782 -0.00781 3.11324 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.132384 0.001800 NO RMS Displacement 0.031493 0.001200 NO Predicted change in Energy=-3.407015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223399 0.693520 -0.775855 2 1 0 -2.813073 1.242536 -1.523505 3 6 0 -2.222967 -0.702601 -0.755545 4 1 0 -2.811611 -1.267547 -1.492939 5 6 0 -1.314541 -1.351523 0.071952 6 1 0 -1.162301 -2.439169 -0.026163 7 6 0 -1.306373 1.358953 0.046378 8 1 0 -1.141069 2.443765 -0.056620 9 6 0 0.389730 -0.701993 -1.125074 10 1 0 0.054858 -1.333055 -1.951586 11 6 0 0.394973 0.706948 -1.105726 12 1 0 0.092453 1.358304 -1.929674 13 6 0 -0.961868 0.774579 1.373141 14 1 0 0.022057 1.184479 1.730951 15 1 0 -1.742197 1.126041 2.104866 16 6 0 -0.923939 -0.747385 1.376148 17 1 0 0.100846 -1.102738 1.673938 18 1 0 -1.632292 -1.137566 2.159086 19 6 0 1.482679 1.122988 -0.177338 20 6 0 1.478241 -1.155864 -0.219422 21 8 0 2.103545 -0.027045 0.349497 22 8 0 1.928941 2.194900 0.199501 23 8 0 1.925768 -2.241340 0.114618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099143 0.000000 3 C 1.396268 2.172912 0.000000 4 H 2.169328 2.510270 1.099735 0.000000 5 C 2.393115 3.394146 1.389637 2.167292 0.000000 6 H 3.391416 4.303723 2.161638 2.498870 1.102623 7 C 1.399931 2.179043 2.394416 3.396136 2.710609 8 H 2.179931 2.527904 3.399797 4.315966 3.801425 9 C 2.982927 3.768009 2.638700 3.271660 2.181582 10 H 3.267997 3.878396 2.648863 2.903668 2.443420 11 C 2.639104 3.279169 2.993838 3.785596 2.923467 12 H 2.671406 2.936061 3.314676 3.939469 3.650931 13 C 2.493234 3.469366 2.881620 3.975707 2.517495 14 H 3.401057 4.316575 3.844979 4.943235 3.312111 15 H 2.952488 3.784894 3.428851 4.451641 3.233257 16 C 2.897571 3.992067 2.496716 3.473548 1.489456 17 H 3.824937 4.920861 3.385647 4.305657 2.152109 18 H 3.509438 4.540991 3.005522 3.839918 2.121997 19 C 3.778582 4.503326 4.171200 5.087867 3.742965 20 C 4.175162 5.086092 3.767203 4.476287 2.814749 21 O 4.528584 5.412310 4.516215 5.393716 3.676219 22 O 4.521879 5.134437 5.152278 6.109478 4.807656 23 O 5.159645 6.105527 4.509646 5.096595 3.360535 6 7 8 9 10 6 H 0.000000 7 C 3.801546 0.000000 8 H 4.883075 1.102157 0.000000 9 C 2.575691 2.914887 3.657969 0.000000 10 H 2.532236 3.618248 4.391527 1.092475 0.000000 11 C 3.672684 2.155698 2.544913 1.409083 2.234451 12 H 4.429285 2.421052 2.491613 2.231721 2.691711 13 C 3.510898 1.490127 2.205111 3.201275 4.065669 14 H 4.197735 2.152430 2.476706 3.442505 4.460957 15 H 4.193839 2.116971 2.601879 4.280109 5.072609 16 C 2.210300 2.520159 3.504769 2.825579 3.517793 17 H 2.504383 3.269425 4.137012 2.842273 3.633123 18 H 2.586576 3.286695 4.239880 3.881237 4.447731 19 C 4.439340 2.807943 2.939911 2.328798 3.349445 20 C 2.942224 3.761520 4.454730 1.486964 2.248957 21 O 4.077403 3.693293 4.098457 2.359466 3.346307 22 O 5.575060 3.345073 3.090711 3.537748 4.537161 23 O 3.097601 4.838751 5.602234 2.503166 2.931636 11 12 13 14 15 11 C 0.000000 12 H 1.093011 0.000000 13 C 2.826725 3.515809 0.000000 14 H 2.900662 3.665426 1.124346 0.000000 15 H 3.879567 4.438175 1.125993 1.804389 0.000000 16 C 3.164539 4.049128 1.522439 2.180113 2.170322 17 H 3.329865 4.363807 2.178109 2.289284 2.924032 18 H 4.262749 5.091371 2.173355 2.883064 2.266921 19 C 1.489329 2.249174 2.915679 2.403907 3.950733 20 C 2.330037 3.341618 3.495282 3.376630 4.580461 21 O 2.361279 3.340405 3.329745 2.776472 4.381855 22 O 2.504132 2.933593 3.428049 2.646223 4.272017 23 O 3.539064 4.527429 4.360974 4.239444 5.362305 16 17 18 19 20 16 C 0.000000 17 H 1.124785 0.000000 18 H 1.125609 1.800097 0.000000 19 C 3.421027 3.207887 4.502447 0.000000 20 C 2.912588 2.341975 3.915743 2.279245 0.000000 21 O 3.276975 2.630981 4.297016 1.409115 1.410286 22 O 4.263855 4.048495 5.256204 1.220718 3.406794 23 O 3.456037 2.656734 4.249466 3.405917 1.220705 21 22 23 21 O 0.000000 22 O 2.233836 0.000000 23 O 2.233803 4.437053 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 -2.324501 0.642462 -0.669203 2 1 0 -2.956692 1.164736 -1.401105 3 6 0 -2.297370 -0.752669 -0.619825 4 1 0 -2.907490 -1.343685 -1.318301 5 6 0 -1.341416 -1.367491 0.179697 6 1 0 -1.173587 -2.454169 0.097593 7 6 0 -1.384482 1.341523 0.097271 8 1 0 -1.243969 2.426582 -0.035592 9 6 0 0.295982 -0.714243 -1.105407 10 1 0 -0.063376 -1.368829 -1.902828 11 6 0 0.276035 0.694662 -1.115696 12 1 0 -0.074596 1.322619 -1.938739 13 6 0 -0.970927 0.792144 1.419252 14 1 0 0.020109 1.226888 1.724213 15 1 0 -1.724511 1.145628 2.177552 16 6 0 -0.904780 -0.728498 1.452300 17 1 0 0.138559 -1.059294 1.711449 18 1 0 -1.570501 -1.113998 2.274007 19 6 0 1.395840 1.149718 -0.245604 20 6 0 1.431663 -1.129239 -0.239920 21 8 0 2.060534 0.022427 0.276892 22 8 0 1.838436 2.237199 0.088531 23 8 0 1.913503 -2.199212 0.096397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212086 0.8881459 0.6795534 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.4587625293 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= 228.730047 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 47.133646 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.551D-01 DiagD=T ESCF= 8.042822 Diff=-0.391D+02 RMSDP= 0.258D-01. It= 4 PL= 0.339D-01 DiagD=F ESCF= -3.359095 Diff=-0.114D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.195741 Diff= 0.216D+01 RMSDP= 0.245D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.312769 Diff=-0.117D+00 RMSDP= 0.329D-02. It= 7 PL= 0.364D-02 DiagD=F ESCF= -1.445798 Diff=-0.133D+00 RMSDP= 0.289D-03. It= 8 PL= 0.144D-02 DiagD=F ESCF= -1.366216 Diff= 0.796D-01 RMSDP= 0.183D-03. It= 9 PL= 0.875D-03 DiagD=F ESCF= -1.366826 Diff=-0.610D-03 RMSDP= 0.246D-03. It= 10 PL= 0.197D-03 DiagD=F ESCF= -1.367538 Diff=-0.711D-03 RMSDP= 0.370D-04. It= 11 PL= 0.915D-04 DiagD=F ESCF= -1.367163 Diff= 0.375D-03 RMSDP= 0.229D-04. It= 12 PL= 0.679D-04 DiagD=F ESCF= -1.367172 Diff=-0.871D-05 RMSDP= 0.372D-04. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.367187 Diff=-0.150D-04 RMSDP= 0.682D-05. It= 14 PL= 0.119D-04 DiagD=F ESCF= -1.367180 Diff= 0.700D-05 RMSDP= 0.459D-05. It= 15 PL= 0.804D-05 DiagD=F ESCF= -1.367180 Diff=-0.323D-06 RMSDP= 0.926D-05. It= 16 PL= 0.223D-05 DiagD=F ESCF= -1.367181 Diff=-0.848D-06 RMSDP= 0.128D-05. It= 17 PL= 0.225D-05 DiagD=F ESCF= -1.367181 Diff= 0.466D-06 RMSDP= 0.797D-06. It= 18 PL= 0.141D-05 DiagD=F ESCF= -1.367181 Diff=-0.100D-07 RMSDP= 0.148D-05. It= 19 PL= 0.377D-06 DiagD=F ESCF= -1.367181 Diff=-0.224D-07 RMSDP= 0.259D-06. 4-point extrapolation. It= 20 PL= 0.446D-06 DiagD=F ESCF= -1.367181 Diff= 0.108D-07 RMSDP= 0.169D-06. It= 21 PL= 0.379D-06 DiagD=F ESCF= -1.367181 Diff= 0.755D-09 RMSDP= 0.778D-06. It= 22 PL= 0.252D-06 DiagD=F ESCF= -1.367181 Diff=-0.633D-08 RMSDP= 0.685D-07. Energy= -0.050243946285 NIter= 23. Dipole moment= -2.067749 -0.022196 -0.700470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003255881 0.002687798 0.003183981 2 1 0.000374000 -0.000023492 -0.000039094 3 6 -0.003343869 0.002717051 -0.003153429 4 1 -0.000260465 -0.000005087 -0.000116324 5 6 0.003093826 -0.002547998 0.001645039 6 1 0.000810457 0.000029286 0.000797524 7 6 -0.003243066 -0.002472504 -0.002861152 8 1 -0.000494951 -0.000105613 -0.000324197 9 6 -0.000706255 -0.001897820 0.000374351 10 1 -0.000047118 0.000085325 0.000271209 11 6 -0.000075717 0.001476361 0.000185294 12 1 -0.000217747 0.000110661 0.000254325 13 6 0.000042257 -0.000239131 -0.000020742 14 1 -0.000467691 -0.000194306 0.000596794 15 1 0.000239527 0.000114733 0.000191347 16 6 0.000206909 0.000108151 -0.000162936 17 1 -0.000809159 -0.000231754 0.001157712 18 1 -0.000265991 0.000258269 -0.000158838 19 6 0.000832990 0.000573495 -0.000674402 20 6 0.001167345 -0.000430941 -0.000866930 21 8 0.000200172 0.000082075 -0.000173107 22 8 -0.000132168 -0.000255540 -0.000073558 23 8 -0.000159169 0.000160982 -0.000032867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343869 RMS 0.001294752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004988819 RMS 0.000733089 Search for a saddle point. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 19 Eigenvalues --- -0.03869 0.00091 0.00745 0.01054 0.01131 Eigenvalues --- 0.01265 0.01357 0.01716 0.01974 0.02254 Eigenvalues --- 0.02425 0.02580 0.02636 0.02796 0.03668 Eigenvalues --- 0.03882 0.04033 0.04479 0.04702 0.04955 Eigenvalues --- 0.05941 0.06846 0.07062 0.07872 0.07906 Eigenvalues --- 0.07974 0.08166 0.08910 0.09233 0.09984 Eigenvalues --- 0.10296 0.12677 0.12737 0.13395 0.16252 Eigenvalues --- 0.16989 0.17058 0.20645 0.23973 0.26299 Eigenvalues --- 0.27630 0.28197 0.29423 0.31636 0.31851 Eigenvalues --- 0.32085 0.32321 0.33954 0.34590 0.36379 Eigenvalues --- 0.36443 0.36563 0.37425 0.40329 0.45143 Eigenvalues --- 0.45433 0.50206 0.54927 0.74041 0.75903 Eigenvalues --- 0.90016 1.24514 1.263111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00087 0.07362 -0.08132 0.00126 -0.09573 R6 R7 R8 R9 R10 1 -0.01573 0.42030 0.21869 -0.01163 0.13352 R11 R12 R13 R14 R15 1 0.22779 -0.01552 0.40656 0.21361 -0.00841 R16 R17 R18 R19 R20 1 0.12472 0.22141 -0.03428 -0.09317 0.03508 R21 R22 R23 R24 R25 1 -0.02962 0.03581 0.00106 0.00043 0.00300 R26 R27 R28 R29 R30 1 -0.00154 0.00062 0.00059 0.04292 0.00636 R31 R32 R33 A1 A2 1 0.00017 0.00520 0.00007 -0.02572 0.02035 A3 A4 A5 A6 A7 1 0.00044 -0.02974 0.01190 0.01143 -0.00344 A8 A9 A10 A11 A12 1 0.03880 0.02065 0.02882 0.03925 -0.00755 A13 A14 A15 A16 A17 1 0.05431 0.03414 0.01384 0.05507 0.01184 A18 A19 A20 A21 A22 1 0.03899 -0.00591 -0.00588 0.00948 0.00196 A23 A24 A25 A26 A27 1 0.00217 -0.00242 -0.00006 0.00724 -0.00854 A28 A29 A30 A31 A32 1 -0.00243 0.00410 -0.00043 -0.00824 0.00512 A33 A34 A35 A36 A37 1 0.00330 -0.00868 0.00694 0.00196 -0.00813 D1 D2 D3 D4 D5 1 0.00417 -0.03708 0.03637 -0.00488 -0.02780 D6 D7 D8 D9 D10 1 0.13298 -0.06457 0.09621 0.08333 -0.08430 D11 D12 D13 D14 D15 1 0.03778 -0.12985 0.08020 0.07792 0.07936 D16 D17 D18 D19 D20 1 -0.07612 -0.07840 -0.07696 -0.08677 -0.09076 D21 D22 D23 D24 D25 1 -0.09199 0.07414 0.07015 0.06891 -0.00377 D26 D27 D28 D29 D30 1 -0.21917 0.21712 0.00172 0.19674 0.14919 D31 D32 D33 D34 D35 1 -0.01673 -0.06428 0.01389 0.05777 -0.19383 D36 D37 D38 D39 D40 1 -0.14995 0.00638 0.01394 0.01440 0.00556 D41 D42 D43 D44 D45 1 0.01312 0.01357 0.00336 0.01092 0.01137 D46 D47 D48 D49 1 -0.02445 -0.05914 0.02572 0.06320 RFO step: Lambda0=9.546601749D-06 Lambda=-4.91580927D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02892206 RMS(Int)= 0.00042500 Iteration 2 RMS(Cart)= 0.00059974 RMS(Int)= 0.00006811 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07708 -0.00019 0.00000 0.00056 0.00056 2.07763 R2 2.63856 0.00014 0.00000 0.00075 0.00080 2.63937 R3 2.64549 -0.00477 0.00000 -0.00945 -0.00942 2.63607 R4 2.07820 0.00022 0.00000 -0.00046 -0.00046 2.07774 R5 2.62603 0.00499 0.00000 0.00847 0.00849 2.63453 R6 2.08366 0.00012 0.00000 -0.00081 -0.00084 2.08282 R7 4.12259 -0.00043 0.00000 -0.01619 -0.01625 4.10634 R8 4.61739 -0.00051 0.00000 -0.03273 -0.03275 4.58465 R9 2.81466 -0.00056 0.00000 0.00048 0.00043 2.81509 R10 5.31910 0.00050 0.00000 0.02523 0.02524 5.34434 R11 4.86735 -0.00019 0.00000 -0.02306 -0.02300 4.84435 R12 2.08278 -0.00002 0.00000 0.00013 0.00011 2.08288 R13 4.07368 -0.00010 0.00000 0.02349 0.02344 4.09711 R14 4.57513 -0.00022 0.00000 0.00426 0.00431 4.57943 R15 2.81593 0.00048 0.00000 -0.00064 -0.00065 2.81528 R16 5.30624 0.00016 0.00000 0.03098 0.03099 5.33723 R17 4.80919 -0.00024 0.00000 0.02495 0.02500 4.83419 R18 2.06448 -0.00001 0.00000 -0.00004 -0.00003 2.06445 R19 2.66278 0.00145 0.00000 0.00174 0.00176 2.66455 R20 2.80995 -0.00004 0.00000 0.00208 0.00207 2.81203 R21 2.06549 0.00003 0.00000 -0.00096 -0.00098 2.06451 R22 2.81442 -0.00001 0.00000 -0.00160 -0.00161 2.81281 R23 2.12471 -0.00005 0.00000 -0.00057 -0.00058 2.12412 R24 2.12782 -0.00001 0.00000 0.00027 0.00027 2.12809 R25 2.87699 -0.00021 0.00000 -0.00068 -0.00075 2.87624 R26 4.54273 0.00090 0.00000 0.01923 0.01919 4.56191 R27 2.12553 0.00006 0.00000 -0.00130 -0.00129 2.12425 R28 2.12709 -0.00003 0.00000 0.00094 0.00094 2.12803 R29 4.42569 0.00127 0.00000 0.12396 0.12400 4.54969 R30 2.66284 0.00023 0.00000 0.00062 0.00061 2.66346 R31 2.30682 -0.00030 0.00000 -0.00027 -0.00027 2.30655 R32 2.66505 0.00033 0.00000 -0.00114 -0.00115 2.66391 R33 2.30680 -0.00021 0.00000 -0.00026 -0.00026 2.30654 A1 2.10540 -0.00026 0.00000 -0.00379 -0.00376 2.10164 A2 2.11007 -0.00048 0.00000 -0.00223 -0.00222 2.10785 A3 2.05617 0.00075 0.00000 0.00502 0.00496 2.06113 A4 2.09872 0.00027 0.00000 0.00245 0.00249 2.10121 A5 2.06666 -0.00075 0.00000 -0.00466 -0.00472 2.06194 A6 2.10516 0.00049 0.00000 0.00229 0.00231 2.10748 A7 2.09197 0.00156 0.00000 0.01047 0.01048 2.10246 A8 2.09837 -0.00092 0.00000 -0.00801 -0.00818 2.09018 A9 2.02841 -0.00063 0.00000 -0.00637 -0.00628 2.02213 A10 2.10739 -0.00098 0.00000 -0.00470 -0.00467 2.10272 A11 2.08057 0.00084 0.00000 0.00791 0.00772 2.08829 A12 2.02031 0.00012 0.00000 0.00166 0.00175 2.02205 A13 2.20076 0.00003 0.00000 -0.00146 -0.00150 2.19926 A14 2.10465 0.00007 0.00000 -0.00245 -0.00248 2.10218 A15 1.86933 -0.00014 0.00000 -0.00184 -0.00185 1.86748 A16 2.19504 0.00012 0.00000 0.00349 0.00347 2.19852 A17 1.86565 -0.00004 0.00000 0.00132 0.00130 1.86695 A18 2.10085 -0.00008 0.00000 0.00086 0.00083 2.10168 A19 1.92058 0.00020 0.00000 0.00325 0.00338 1.92396 A20 1.87128 -0.00031 0.00000 0.00132 0.00143 1.87270 A21 1.98183 0.00037 0.00000 -0.00014 -0.00050 1.98133 A22 1.86070 0.00003 0.00000 -0.00496 -0.00501 1.85569 A23 1.91987 -0.00037 0.00000 0.00004 0.00011 1.91998 A24 1.90500 0.00006 0.00000 0.00016 0.00027 1.90528 A25 1.97928 -0.00016 0.00000 0.00237 0.00202 1.98130 A26 1.92049 -0.00030 0.00000 0.00294 0.00303 1.92351 A27 1.87908 0.00034 0.00000 -0.00545 -0.00535 1.87372 A28 1.91671 0.00041 0.00000 0.00316 0.00322 1.91993 A29 1.90946 -0.00030 0.00000 -0.00409 -0.00398 1.90548 A30 1.85427 0.00002 0.00000 0.00072 0.00070 1.85497 A31 1.90378 -0.00010 0.00000 -0.00034 -0.00034 1.90344 A32 2.35282 0.00004 0.00000 0.00071 0.00071 2.35353 A33 2.02657 0.00006 0.00000 -0.00036 -0.00037 2.02621 A34 1.90282 -0.00005 0.00000 0.00053 0.00052 1.90334 A35 2.35528 -0.00003 0.00000 -0.00131 -0.00131 2.35397 A36 2.02507 0.00009 0.00000 0.00080 0.00081 2.02587 A37 1.88291 0.00033 0.00000 0.00053 0.00052 1.88343 D1 0.00447 -0.00018 0.00000 -0.00423 -0.00423 0.00024 D2 2.97691 -0.00009 0.00000 -0.00348 -0.00345 2.97346 D3 -2.97589 -0.00021 0.00000 0.00292 0.00286 -2.97303 D4 -0.00345 -0.00012 0.00000 0.00366 0.00365 0.00020 D5 -0.02506 0.00013 0.00000 0.00287 0.00289 -0.02217 D6 2.69329 0.00010 0.00000 0.01642 0.01644 2.70973 D7 2.95484 0.00018 0.00000 -0.00445 -0.00438 2.95047 D8 -0.60999 0.00015 0.00000 0.00911 0.00918 -0.60081 D9 -2.94550 -0.00022 0.00000 -0.00326 -0.00335 -2.94885 D10 0.58813 -0.00014 0.00000 0.00954 0.00947 0.59761 D11 0.02629 -0.00015 0.00000 -0.00250 -0.00255 0.02375 D12 -2.72326 -0.00007 0.00000 0.01030 0.01028 -2.71298 D13 -0.52973 0.00041 0.00000 -0.03897 -0.03897 -0.56870 D14 -2.68420 0.00022 0.00000 -0.04705 -0.04699 -2.73119 D15 1.58528 0.00016 0.00000 -0.04643 -0.04643 1.53885 D16 2.99017 0.00000 0.00000 -0.03030 -0.03039 2.95978 D17 0.83570 -0.00019 0.00000 -0.03838 -0.03841 0.79729 D18 -1.17800 -0.00024 0.00000 -0.03777 -0.03785 -1.21585 D19 2.77740 0.00017 0.00000 -0.03630 -0.03634 2.74106 D20 -1.48873 0.00013 0.00000 -0.03976 -0.03974 -1.52847 D21 0.61686 0.00022 0.00000 -0.03875 -0.03872 0.57814 D22 -0.76692 -0.00013 0.00000 -0.02502 -0.02501 -0.79192 D23 1.25014 -0.00016 0.00000 -0.02847 -0.02840 1.22173 D24 -2.92746 -0.00007 0.00000 -0.02746 -0.02738 -2.95484 D25 -0.03521 0.00012 0.00000 0.03106 0.03108 -0.00413 D26 -2.66113 0.00015 0.00000 0.01988 0.01989 -2.64124 D27 2.61829 0.00005 0.00000 0.01834 0.01838 2.63667 D28 -0.00763 0.00008 0.00000 0.00717 0.00719 -0.00044 D29 2.70530 -0.00020 0.00000 -0.02124 -0.02124 2.68406 D30 -0.43026 -0.00009 0.00000 -0.02513 -0.02511 -0.45538 D31 0.01951 -0.00013 0.00000 -0.00969 -0.00971 0.00980 D32 -3.11605 -0.00001 0.00000 -0.01357 -0.01358 -3.12963 D33 -0.00663 -0.00001 0.00000 -0.00241 -0.00243 -0.00906 D34 3.12964 0.00001 0.00000 0.00105 0.00104 3.13068 D35 -2.66599 -0.00005 0.00000 -0.01378 -0.01380 -2.67979 D36 0.47027 -0.00003 0.00000 -0.01032 -0.01033 0.45995 D37 -0.05734 0.00050 0.00000 0.05133 0.05132 -0.00602 D38 2.09920 0.00031 0.00000 0.05927 0.05922 2.15842 D39 -2.15519 0.00039 0.00000 0.05959 0.05960 -2.09559 D40 -2.21827 0.00025 0.00000 0.04714 0.04717 -2.17110 D41 -0.06173 0.00005 0.00000 0.05508 0.05506 -0.00666 D42 1.96706 0.00013 0.00000 0.05540 0.05545 2.02251 D43 2.02914 0.00039 0.00000 0.05301 0.05300 2.08213 D44 -2.09751 0.00020 0.00000 0.06096 0.06089 -2.03661 D45 -0.06872 0.00028 0.00000 0.06128 0.06128 -0.00744 D46 0.01884 -0.00007 0.00000 -0.00365 -0.00365 0.01519 D47 -3.11855 -0.00008 0.00000 -0.00639 -0.00640 -3.12494 D48 -0.02360 0.00012 0.00000 0.00812 0.00814 -0.01546 D49 3.11324 0.00002 0.00000 0.01117 0.01118 3.12443 Item Value Threshold Converged? Maximum Force 0.004989 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.126974 0.001800 NO RMS Displacement 0.028979 0.001200 NO Predicted change in Energy=-2.581743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219420 0.698105 -0.767551 2 1 0 -2.801982 1.254144 -1.516019 3 6 0 -2.220504 -0.698586 -0.765647 4 1 0 -2.803931 -1.255374 -1.512963 5 6 0 -1.313537 -1.355676 0.064562 6 1 0 -1.152533 -2.441697 -0.032578 7 6 0 -1.310345 1.355436 0.061530 8 1 0 -1.147944 2.441178 -0.036778 9 6 0 0.392464 -0.705034 -1.113601 10 1 0 0.062209 -1.346740 -1.933728 11 6 0 0.392304 0.704983 -1.112588 12 1 0 0.065103 1.347160 -1.933615 13 6 0 -0.953105 0.761873 1.380437 14 1 0 0.045278 1.148278 1.723048 15 1 0 -1.709086 1.130460 2.129313 16 6 0 -0.950455 -0.760166 1.380881 17 1 0 0.051604 -1.142861 1.717079 18 1 0 -1.699484 -1.131145 2.135497 19 6 0 1.492661 1.138862 -0.208968 20 6 0 1.492831 -1.140586 -0.211486 21 8 0 2.125881 -0.001258 0.325522 22 8 0 1.939692 2.217517 0.146652 23 8 0 1.940759 -2.219684 0.141630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099437 0.000000 3 C 1.396693 2.171250 0.000000 4 H 2.171031 2.509520 1.099492 0.000000 5 C 2.393962 3.394829 1.394132 2.172537 0.000000 6 H 3.396586 4.310513 2.171725 2.515158 1.102180 7 C 1.394947 2.173454 2.394079 3.395019 2.711115 8 H 2.172646 2.516555 3.397021 4.311138 3.801814 9 C 2.985044 3.768926 2.636042 3.267921 2.172981 10 H 3.278291 3.891358 2.644862 2.898301 2.426092 11 C 2.634426 3.266159 2.986158 3.770838 2.922651 12 H 2.645756 2.898830 3.282259 3.896343 3.632999 13 C 2.494288 3.471331 2.888757 3.983291 2.519018 14 H 3.396262 4.313891 3.839046 4.936324 3.296473 15 H 2.973077 3.807646 3.462333 4.489662 3.255845 16 C 2.890084 3.984674 2.494874 3.472022 1.489683 17 H 3.836677 4.933711 3.394670 4.312761 2.153999 18 H 3.470472 4.498741 2.979128 3.813986 2.118523 19 C 3.779660 4.490616 4.180155 5.088563 3.764610 20 C 4.179809 5.087431 3.780385 4.491011 2.828103 21 O 4.534926 5.408432 4.535193 5.408870 3.705690 22 O 4.521348 5.116252 5.161703 6.108785 4.833006 23 O 5.162093 6.108099 4.522500 5.116606 3.367922 6 7 8 9 10 6 H 0.000000 7 C 3.801576 0.000000 8 H 4.882880 1.102214 0.000000 9 C 2.563519 2.919936 3.664840 0.000000 10 H 2.507769 3.628597 4.405816 1.092457 0.000000 11 C 3.668043 2.168099 2.558145 1.410017 2.234458 12 H 4.410445 2.423331 2.503268 2.234074 2.693902 13 C 3.507028 1.489783 2.206021 3.191018 4.057191 14 H 4.171917 2.154360 2.488444 3.406153 4.426896 15 H 4.212343 2.117860 2.593224 4.278088 5.077628 16 C 2.205957 2.519123 3.506760 2.833534 3.515137 17 H 2.489622 3.291995 4.166565 2.884550 3.656510 18 H 2.591765 3.261265 4.217163 3.887731 4.439440 19 C 4.455174 2.824343 2.949317 2.329967 3.346522 20 C 2.953447 3.763304 4.453454 1.488060 2.248398 21 O 4.102679 3.703776 4.100571 2.360319 3.342644 22 O 5.594842 3.363505 3.101156 3.538849 4.533966 23 O 3.106139 4.832968 5.594243 2.503396 2.932250 11 12 13 14 15 11 C 0.000000 12 H 1.092492 0.000000 13 C 2.833467 3.516000 0.000000 14 H 2.890980 3.662121 1.124037 0.000000 15 H 3.886745 4.438704 1.126134 1.800878 0.000000 16 C 3.188581 4.056855 1.522041 2.179615 2.170285 17 H 3.396707 4.419045 2.179628 2.291156 2.904816 18 H 4.277499 5.080693 2.170418 2.900014 2.261634 19 C 1.488477 2.248492 2.941105 2.414061 3.964695 20 C 2.330079 3.345597 3.483701 3.328172 4.570477 21 O 2.360556 3.341966 3.342958 2.757430 4.386504 22 O 2.503568 2.932425 3.465458 2.686466 4.292577 23 O 3.538991 4.532892 4.335755 4.175751 5.338138 16 17 18 19 20 16 C 0.000000 17 H 1.124103 0.000000 18 H 1.126106 1.800422 0.000000 19 C 3.478900 3.315504 4.565001 0.000000 20 C 2.941088 2.407593 3.962233 2.279450 0.000000 21 O 3.339695 2.746327 4.380190 1.409440 1.409680 22 O 4.329303 4.162122 5.330351 1.220573 3.406582 23 O 3.467716 2.685236 4.290896 3.406398 1.220567 21 22 23 21 O 0.000000 22 O 2.233746 0.000000 23 O 2.233719 4.437204 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 -2.306914 0.695900 -0.662815 2 1 0 -2.916629 1.250723 -1.390264 3 6 0 -2.306808 -0.700789 -0.659478 4 1 0 -2.916453 -1.258791 -1.384633 5 6 0 -1.369862 -1.356332 0.138016 6 1 0 -1.211608 -2.442329 0.036198 7 6 0 -1.368956 1.354777 0.132164 8 1 0 -1.211090 2.440541 0.026958 9 6 0 0.291859 -0.705595 -1.101770 10 1 0 -0.067347 -1.348396 -1.908765 11 6 0 0.290605 0.704422 -1.102159 12 1 0 -0.066612 1.345505 -1.911447 13 6 0 -0.963739 0.762842 1.437869 14 1 0 0.046079 1.150363 1.743734 15 1 0 -1.692417 1.131620 2.213247 16 6 0 -0.959855 -0.759193 1.439736 17 1 0 0.054022 -1.140776 1.739829 18 1 0 -1.680784 -1.129970 2.221337 19 6 0 1.422596 1.140071 -0.239390 20 6 0 1.424503 -1.139379 -0.239637 21 8 0 2.075660 0.000985 0.272969 22 8 0 1.881340 2.219432 0.098740 23 8 0 1.885784 -2.217770 0.098114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200739 0.8819992 0.6761411 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 424.8340680389 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= 12.569626 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -0.382092 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275111 Diff=-0.893D+00 RMSDP= 0.239D-02. It= 4 PL= 0.327D-02 DiagD=F ESCF= -1.412107 Diff=-0.137D+00 RMSDP= 0.300D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -1.373614 Diff= 0.385D-01 RMSDP= 0.125D-03. It= 6 PL= 0.718D-03 DiagD=F ESCF= -1.374001 Diff=-0.387D-03 RMSDP= 0.126D-03. It= 7 PL= 0.101D-03 DiagD=F ESCF= -1.374242 Diff=-0.242D-03 RMSDP= 0.199D-04. It= 8 PL= 0.469D-04 DiagD=F ESCF= -1.374140 Diff= 0.102D-03 RMSDP= 0.146D-04. It= 9 PL= 0.285D-04 DiagD=F ESCF= -1.374144 Diff=-0.340D-05 RMSDP= 0.274D-04. It= 10 PL= 0.108D-04 DiagD=F ESCF= -1.374152 Diff=-0.783D-05 RMSDP= 0.434D-05. It= 11 PL= 0.960D-05 DiagD=F ESCF= -1.374148 Diff= 0.378D-05 RMSDP= 0.328D-05. 3-point extrapolation. It= 12 PL= 0.670D-05 DiagD=F ESCF= -1.374148 Diff=-0.169D-06 RMSDP= 0.851D-05. It= 13 PL= 0.259D-04 DiagD=F ESCF= -1.374148 Diff=-0.744D-07 RMSDP= 0.378D-05. It= 14 PL= 0.712D-05 DiagD=F ESCF= -1.374148 Diff= 0.149D-06 RMSDP= 0.287D-05. It= 15 PL= 0.546D-05 DiagD=F ESCF= -1.374148 Diff=-0.129D-06 RMSDP= 0.871D-05. It= 16 PL= 0.591D-06 DiagD=F ESCF= -1.374149 Diff=-0.682D-06 RMSDP= 0.104D-06. It= 17 PL= 0.692D-06 DiagD=F ESCF= -1.374148 Diff= 0.507D-06 RMSDP= 0.778D-07. Energy= -0.050500005581 NIter= 18. Dipole moment= -2.072408 -0.000578 -0.700936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334814 0.000263668 0.000311025 2 1 0.000015885 -0.000000755 -0.000001575 3 6 -0.000089106 0.000024958 -0.000056414 4 1 -0.000019579 0.000006074 -0.000005909 5 6 0.000088739 0.000013625 -0.000002079 6 1 0.000066616 -0.000025926 -0.000010545 7 6 -0.000476041 -0.000219493 -0.000290063 8 1 0.000003565 0.000012374 -0.000013679 9 6 0.000011043 -0.000129081 0.000133712 10 1 -0.000013034 -0.000014945 0.000014025 11 6 0.000201759 0.000022114 0.000160363 12 1 -0.000030451 0.000057032 -0.000024097 13 6 0.000004005 -0.000009734 -0.000029461 14 1 -0.000048395 0.000014843 0.000066537 15 1 0.000025897 0.000005477 0.000027372 16 6 0.000004012 -0.000011318 -0.000013258 17 1 -0.000075788 -0.000024832 0.000128683 18 1 -0.000028890 0.000012743 -0.000022827 19 6 0.000002948 0.000189958 -0.000122232 20 6 0.000058566 -0.000150456 -0.000120413 21 8 0.000021601 -0.000011636 0.000021625 22 8 -0.000028202 -0.000092661 -0.000082236 23 8 -0.000029963 0.000067970 -0.000068556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476041 RMS 0.000115690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000482097 RMS 0.000061185 Search for a saddle point. Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.03705 0.00025 0.00782 0.00958 0.01146 Eigenvalues --- 0.01250 0.01289 0.01711 0.01960 0.02258 Eigenvalues --- 0.02388 0.02576 0.02604 0.02784 0.03619 Eigenvalues --- 0.03879 0.04033 0.04477 0.04725 0.04972 Eigenvalues --- 0.05850 0.06828 0.07094 0.07871 0.07906 Eigenvalues --- 0.07976 0.08183 0.08913 0.09265 0.09981 Eigenvalues --- 0.10286 0.12656 0.12735 0.13398 0.16230 Eigenvalues --- 0.17001 0.17075 0.20651 0.24003 0.26353 Eigenvalues --- 0.27641 0.28176 0.29430 0.31695 0.31857 Eigenvalues --- 0.32099 0.32322 0.33961 0.34671 0.36401 Eigenvalues --- 0.36440 0.36559 0.37432 0.40376 0.45147 Eigenvalues --- 0.45498 0.50404 0.55052 0.73973 0.75854 Eigenvalues --- 0.89948 1.24510 1.263011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00125 0.07240 -0.08647 0.00148 -0.09745 R6 R7 R8 R9 R10 1 -0.01501 0.42491 0.19000 -0.01045 0.16665 R11 R12 R13 R14 R15 1 0.23550 -0.01348 0.39480 0.17831 -0.00990 R16 R17 R18 R19 R20 1 0.15053 0.21316 -0.03557 -0.09293 0.03494 R21 R22 R23 R24 R25 1 -0.02824 0.03653 0.00054 0.00034 0.00293 R26 R27 R28 R29 R30 1 -0.02662 0.00056 0.00044 0.04617 0.00802 R31 R32 R33 A1 A2 1 -0.00056 0.00687 -0.00058 -0.02865 0.02131 A3 A4 A5 A6 A7 1 0.00252 -0.02963 0.01139 0.01304 0.00176 A8 A9 A10 A11 A12 1 0.04074 0.01783 0.02347 0.04093 -0.00583 A13 A14 A15 A16 A17 1 0.05997 0.03433 0.01569 0.05657 0.01119 A18 A19 A20 A21 A22 1 0.03428 -0.00591 -0.00495 0.00626 0.00269 A23 A24 A25 A26 A27 1 0.00291 -0.00135 0.00276 0.00398 -0.00716 A28 A29 A30 A31 A32 1 -0.00210 0.00252 -0.00030 -0.00851 0.00583 A33 A34 A35 A36 A37 1 0.00275 -0.01027 0.00914 0.00122 -0.00753 D1 D2 D3 D4 D5 1 0.00472 -0.02848 0.03464 0.00144 -0.03135 D6 D7 D8 D9 D10 1 0.13055 -0.06641 0.09548 0.08046 -0.09413 D11 D12 D13 D14 D15 1 0.04285 -0.13175 0.08697 0.08464 0.08690 D16 D17 D18 D19 D20 1 -0.07593 -0.07826 -0.07599 -0.09072 -0.09335 D21 D22 D23 D24 D25 1 -0.09459 0.07000 0.06737 0.06613 -0.01930 D26 D27 D28 D29 D30 1 -0.23134 0.21071 -0.00132 0.20560 0.15329 D31 D32 D33 D34 D35 1 -0.01828 -0.07058 0.02051 0.06842 -0.18563 D36 D37 D38 D39 D40 1 -0.13772 0.00528 0.01091 0.01081 0.00622 D41 D42 D43 D44 D45 1 0.01185 0.01175 0.00211 0.00774 0.00763 D46 D47 D48 D49 1 -0.03207 -0.06989 0.03127 0.07255 RFO step: Lambda0=1.490680385D-09 Lambda=-7.13451010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871050 RMS(Int)= 0.00004758 Iteration 2 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07763 -0.00001 0.00000 0.00010 0.00010 2.07773 R2 2.63937 0.00004 0.00000 -0.00012 -0.00011 2.63926 R3 2.63607 -0.00048 0.00000 -0.00005 -0.00004 2.63602 R4 2.07774 0.00001 0.00000 -0.00001 -0.00001 2.07773 R5 2.63453 0.00010 0.00000 -0.00116 -0.00115 2.63338 R6 2.08282 0.00006 0.00000 0.00033 0.00033 2.08315 R7 4.10634 -0.00003 0.00000 -0.00801 -0.00801 4.09833 R8 4.58465 -0.00006 0.00000 -0.00751 -0.00751 4.57714 R9 2.81509 -0.00004 0.00000 0.00004 0.00004 2.81513 R10 5.34434 0.00006 0.00000 -0.00154 -0.00154 5.34280 R11 4.84435 -0.00005 0.00000 -0.01077 -0.01078 4.83357 R12 2.08288 0.00001 0.00000 0.00018 0.00018 2.08306 R13 4.09711 0.00004 0.00000 0.00533 0.00533 4.10244 R14 4.57943 -0.00004 0.00000 0.00289 0.00289 4.58232 R15 2.81528 0.00003 0.00000 0.00020 0.00019 2.81548 R16 5.33723 0.00009 0.00000 0.00674 0.00674 5.34398 R17 4.83419 0.00001 0.00000 0.00712 0.00711 4.84131 R18 2.06445 0.00003 0.00000 0.00044 0.00044 2.06489 R19 2.66455 0.00009 0.00000 -0.00062 -0.00062 2.66392 R20 2.81203 -0.00012 0.00000 0.00043 0.00043 2.81246 R21 2.06451 0.00008 0.00000 0.00046 0.00045 2.06497 R22 2.81281 -0.00018 0.00000 -0.00078 -0.00078 2.81204 R23 2.12412 0.00001 0.00000 0.00033 0.00033 2.12445 R24 2.12809 0.00000 0.00000 -0.00023 -0.00023 2.12785 R25 2.87624 0.00001 0.00000 0.00028 0.00027 2.87651 R26 4.56191 0.00008 0.00000 -0.02793 -0.02793 4.53398 R27 2.12425 0.00002 0.00000 -0.00030 -0.00030 2.12395 R28 2.12803 0.00000 0.00000 0.00015 0.00015 2.12818 R29 4.54969 0.00013 0.00000 0.02474 0.02474 4.57443 R30 2.66346 0.00010 0.00000 0.00053 0.00053 2.66399 R31 2.30655 -0.00012 0.00000 -0.00012 -0.00012 2.30643 R32 2.66391 0.00008 0.00000 -0.00001 -0.00001 2.66390 R33 2.30654 -0.00009 0.00000 -0.00013 -0.00013 2.30640 A1 2.10164 -0.00003 0.00000 0.00002 0.00003 2.10167 A2 2.10785 -0.00003 0.00000 -0.00005 -0.00004 2.10781 A3 2.06113 0.00006 0.00000 0.00018 0.00017 2.06129 A4 2.10121 0.00000 0.00000 -0.00053 -0.00052 2.10069 A5 2.06194 -0.00003 0.00000 -0.00009 -0.00010 2.06184 A6 2.10748 0.00003 0.00000 0.00068 0.00068 2.10816 A7 2.10246 0.00006 0.00000 -0.00157 -0.00156 2.10089 A8 2.09018 -0.00006 0.00000 -0.00202 -0.00205 2.08813 A9 2.02213 0.00000 0.00000 0.00203 0.00204 2.02417 A10 2.10272 -0.00003 0.00000 0.00064 0.00065 2.10337 A11 2.08829 0.00004 0.00000 0.00199 0.00196 2.09024 A12 2.02205 -0.00001 0.00000 -0.00088 -0.00087 2.02118 A13 2.19926 -0.00001 0.00000 -0.00044 -0.00044 2.19882 A14 2.10218 -0.00002 0.00000 -0.00129 -0.00129 2.10089 A15 1.86748 0.00002 0.00000 -0.00025 -0.00025 1.86723 A16 2.19852 -0.00002 0.00000 0.00060 0.00060 2.19911 A17 1.86695 0.00005 0.00000 0.00063 0.00063 1.86758 A18 2.10168 -0.00004 0.00000 -0.00034 -0.00034 2.10133 A19 1.92396 0.00001 0.00000 -0.00188 -0.00187 1.92209 A20 1.87270 -0.00001 0.00000 0.00229 0.00230 1.87500 A21 1.98133 0.00001 0.00000 0.00031 0.00026 1.98159 A22 1.85569 -0.00001 0.00000 -0.00082 -0.00082 1.85487 A23 1.91998 0.00000 0.00000 -0.00006 -0.00004 1.91994 A24 1.90528 0.00001 0.00000 0.00017 0.00017 1.90545 A25 1.98130 -0.00003 0.00000 -0.00058 -0.00063 1.98067 A26 1.92351 -0.00001 0.00000 0.00135 0.00136 1.92488 A27 1.87372 0.00002 0.00000 -0.00177 -0.00176 1.87196 A28 1.91993 0.00003 0.00000 0.00020 0.00022 1.92015 A29 1.90548 -0.00001 0.00000 -0.00013 -0.00012 1.90536 A30 1.85497 0.00000 0.00000 0.00097 0.00097 1.85593 A31 1.90344 -0.00005 0.00000 -0.00024 -0.00024 1.90320 A32 2.35353 0.00000 0.00000 0.00028 0.00028 2.35382 A33 2.02621 0.00005 0.00000 -0.00004 -0.00004 2.02616 A34 1.90334 -0.00005 0.00000 -0.00007 -0.00007 1.90327 A35 2.35397 -0.00001 0.00000 -0.00024 -0.00024 2.35373 A36 2.02587 0.00006 0.00000 0.00031 0.00031 2.02618 A37 1.88343 0.00003 0.00000 -0.00009 -0.00009 1.88334 D1 0.00024 -0.00001 0.00000 0.00247 0.00247 0.00270 D2 2.97346 -0.00001 0.00000 0.00296 0.00296 2.97642 D3 -2.97303 0.00000 0.00000 0.00148 0.00148 -2.97155 D4 0.00020 -0.00001 0.00000 0.00197 0.00197 0.00217 D5 -0.02217 0.00000 0.00000 -0.00242 -0.00242 -0.02459 D6 2.70973 0.00000 0.00000 0.00226 0.00227 2.71200 D7 2.95047 0.00000 0.00000 -0.00142 -0.00142 2.94905 D8 -0.60081 0.00000 0.00000 0.00325 0.00326 -0.59755 D9 -2.94885 0.00001 0.00000 0.00000 0.00000 -2.94886 D10 0.59761 0.00001 0.00000 0.00396 0.00395 0.60156 D11 0.02375 0.00000 0.00000 0.00037 0.00037 0.02412 D12 -2.71298 0.00000 0.00000 0.00433 0.00432 -2.70866 D13 -0.56870 0.00002 0.00000 -0.01528 -0.01528 -0.58398 D14 -2.73119 0.00000 0.00000 -0.01616 -0.01615 -2.74734 D15 1.53885 0.00000 0.00000 -0.01703 -0.01703 1.52182 D16 2.95978 0.00001 0.00000 -0.01073 -0.01073 2.94905 D17 0.79729 -0.00001 0.00000 -0.01161 -0.01161 0.78568 D18 -1.21585 -0.00001 0.00000 -0.01248 -0.01249 -1.22834 D19 2.74106 0.00002 0.00000 -0.01604 -0.01605 2.72501 D20 -1.52847 0.00001 0.00000 -0.01672 -0.01672 -1.54519 D21 0.57814 0.00001 0.00000 -0.01474 -0.01474 0.56340 D22 -0.79192 0.00002 0.00000 -0.01127 -0.01127 -0.80319 D23 1.22173 0.00000 0.00000 -0.01194 -0.01194 1.20980 D24 -2.95484 0.00001 0.00000 -0.00996 -0.00996 -2.96481 D25 -0.00413 0.00001 0.00000 0.00840 0.00840 0.00428 D26 -2.64124 0.00002 0.00000 0.00675 0.00675 -2.63449 D27 2.63667 -0.00002 0.00000 0.00404 0.00404 2.64071 D28 -0.00044 0.00000 0.00000 0.00238 0.00239 0.00195 D29 2.68406 -0.00002 0.00000 -0.00504 -0.00504 2.67902 D30 -0.45538 0.00001 0.00000 -0.00473 -0.00473 -0.46010 D31 0.00980 0.00000 0.00000 -0.00124 -0.00124 0.00856 D32 -3.12963 0.00003 0.00000 -0.00092 -0.00093 -3.13056 D33 -0.00906 0.00000 0.00000 -0.00279 -0.00279 -0.01185 D34 3.13068 -0.00003 0.00000 -0.00420 -0.00420 3.12648 D35 -2.67979 0.00001 0.00000 -0.00464 -0.00464 -2.68443 D36 0.45995 -0.00002 0.00000 -0.00604 -0.00605 0.45390 D37 -0.00602 0.00003 0.00000 0.01934 0.01934 0.01332 D38 2.15842 0.00002 0.00000 0.02084 0.02084 2.17926 D39 -2.09559 0.00004 0.00000 0.02206 0.02206 -2.07353 D40 -2.17110 0.00001 0.00000 0.02164 0.02164 -2.14946 D41 -0.00666 0.00001 0.00000 0.02314 0.02314 0.01648 D42 2.02251 0.00002 0.00000 0.02435 0.02436 2.04687 D43 2.08213 0.00003 0.00000 0.02256 0.02255 2.10468 D44 -2.03661 0.00002 0.00000 0.02406 0.02405 -2.01256 D45 -0.00744 0.00003 0.00000 0.02527 0.02527 0.01783 D46 0.01519 0.00000 0.00000 0.00201 0.00201 0.01720 D47 -3.12494 0.00003 0.00000 0.00312 0.00312 -3.12182 D48 -0.01546 0.00000 0.00000 -0.00052 -0.00051 -0.01598 D49 3.12443 -0.00002 0.00000 -0.00076 -0.00076 3.12366 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.035392 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-3.595782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221714 0.697583 -0.765625 2 1 0 -2.807342 1.254429 -1.511170 3 6 0 -2.219823 -0.699050 -0.767465 4 1 0 -2.802259 -1.254579 -1.516482 5 6 0 -1.312194 -1.356024 0.061089 6 1 0 -1.149881 -2.441661 -0.040107 7 6 0 -1.312886 1.354821 0.063761 8 1 0 -1.151602 2.441021 -0.032375 9 6 0 0.393147 -0.704626 -1.109780 10 1 0 0.066940 -1.348626 -1.930039 11 6 0 0.391972 0.705057 -1.112740 12 1 0 0.061242 1.345350 -1.934146 13 6 0 -0.947335 0.758796 1.379392 14 1 0 0.058356 1.137470 1.709605 15 1 0 -1.690357 1.133925 2.137745 16 6 0 -0.956747 -0.763358 1.380792 17 1 0 0.038293 -1.153912 1.728089 18 1 0 -1.717892 -1.127767 2.126549 19 6 0 1.493453 1.143038 -0.213157 20 6 0 1.493880 -1.136550 -0.205995 21 8 0 2.126753 0.005016 0.326429 22 8 0 1.942474 2.223102 0.135399 23 8 0 1.941982 -2.214266 0.150862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396636 2.171257 0.000000 4 H 2.170658 2.509019 1.099487 0.000000 5 C 2.393321 3.394397 1.393523 2.172398 0.000000 6 H 3.395593 4.309557 2.170372 2.513801 1.102357 7 C 1.394923 2.173450 2.394130 3.394756 2.710847 8 H 2.173102 2.517203 3.397279 4.310998 3.801589 9 C 2.986994 3.773876 2.635303 3.267794 2.168742 10 H 3.283408 3.900364 2.646283 2.900375 2.422118 11 C 2.636646 3.270499 2.985331 3.769123 2.920635 12 H 2.645172 2.901025 3.277800 3.890207 3.628321 13 C 2.495773 3.472841 2.890248 3.985035 2.518632 14 H 3.393962 4.312690 3.833898 4.930786 3.288392 15 H 2.983670 3.817952 3.475683 4.504958 3.264254 16 C 2.888182 3.982413 2.492890 3.470073 1.489702 17 H 3.841129 4.938679 3.396141 4.313480 2.154890 18 H 3.456936 4.482718 2.968341 3.803105 2.117267 19 C 3.782343 4.493782 4.181981 5.089240 3.767251 20 C 4.181252 5.091244 3.781302 4.493118 2.827287 21 O 4.536673 5.411386 4.537074 5.410920 3.707990 22 O 4.525430 5.119596 5.165157 6.110275 4.838236 23 O 5.162865 6.111486 4.523253 5.119458 3.366644 6 7 8 9 10 6 H 0.000000 7 C 3.801399 0.000000 8 H 4.882688 1.102309 0.000000 9 C 2.557817 2.920457 3.666354 0.000000 10 H 2.499445 3.631499 4.409921 1.092690 0.000000 11 C 3.664653 2.170919 2.561910 1.409687 2.234108 12 H 4.404049 2.424860 2.507632 2.234310 2.693985 13 C 3.506982 1.489885 2.205604 3.183469 4.052445 14 H 4.163112 2.153218 2.489525 3.384425 4.407693 15 H 4.221370 2.119597 2.590014 4.274071 5.079175 16 C 2.207477 2.519541 3.507571 2.833481 3.514552 17 H 2.489291 3.299912 4.175959 2.895045 3.663419 18 H 2.596796 3.253056 4.209262 3.887077 4.437377 19 C 4.457267 2.827910 2.951907 2.329908 3.345298 20 C 2.953016 3.762663 4.452834 1.488287 2.247991 21 O 4.105717 3.704333 4.100057 2.360440 3.341680 22 O 5.599417 3.369927 3.106274 3.538711 4.532207 23 O 3.106090 4.831163 5.592453 2.503421 2.931768 11 12 13 14 15 11 C 0.000000 12 H 1.092733 0.000000 13 C 2.829726 3.512948 0.000000 14 H 2.874702 3.649677 1.124210 0.000000 15 H 3.884028 4.437690 1.126012 1.800365 0.000000 16 C 3.192645 4.058542 1.522184 2.179839 2.170448 17 H 3.413380 4.433825 2.179795 2.291545 2.896593 18 H 4.278290 5.076502 2.170512 2.908642 2.261888 19 C 1.488065 2.248101 2.939608 2.399281 3.957710 20 C 2.329786 3.346458 3.473516 3.301730 4.559335 21 O 2.360239 3.342608 3.335705 2.733843 4.373286 22 O 2.503271 2.931296 3.470260 2.684515 4.288724 23 O 3.538596 4.533795 4.323949 4.148718 5.324657 16 17 18 19 20 16 C 0.000000 17 H 1.123945 0.000000 18 H 1.126184 1.801010 0.000000 19 C 3.489770 3.340945 4.576409 0.000000 20 C 2.943252 2.420685 3.969423 2.279600 0.000000 21 O 3.348141 2.769375 4.393737 1.409722 1.409673 22 O 4.344586 4.191276 5.347082 1.220511 3.406619 23 O 3.467057 2.689987 4.298662 3.406638 1.220497 21 22 23 21 O 0.000000 22 O 2.233910 0.000000 23 O 2.233871 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 2.305688 -0.709879 -0.657148 2 1 0 2.915391 -1.272428 -1.378727 3 6 0 2.310332 0.686729 -0.664607 4 1 0 2.922123 1.236535 -1.394194 5 6 0 1.376295 1.351191 0.127839 6 1 0 1.222790 2.437115 0.016504 7 6 0 1.364337 -1.359596 0.141310 8 1 0 1.201618 -2.445451 0.043703 9 6 0 -0.288446 0.702602 -1.101556 10 1 0 0.070282 1.341731 -1.911988 11 6 0 -0.293692 -0.707072 -1.098867 12 1 0 0.063649 -1.352237 -1.905176 13 6 0 0.954063 -0.756496 1.440427 14 1 0 -0.064688 -1.129287 1.735423 15 1 0 1.667340 -1.131810 2.226734 16 6 0 0.970466 0.765593 1.436117 17 1 0 -0.034698 1.162040 1.745515 18 1 0 1.705736 1.129671 2.207555 19 6 0 -1.429099 -1.136382 -0.238122 20 6 0 -1.419228 1.143196 -0.240042 21 8 0 -2.076280 0.006693 0.273594 22 8 0 -1.895465 -2.212969 0.098197 23 8 0 -1.874986 2.224378 0.096028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205835 0.8814581 0.6756634 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 424.8116672986 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= 228.365594 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.990158 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.553D-01 DiagD=T ESCF= 7.989073 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.271670 Diff=-0.113D+02 RMSDP= 0.582D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.199111 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318471 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.367D-02 DiagD=F ESCF= -1.458400 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.372968 Diff= 0.854D-01 RMSDP= 0.188D-03. It= 9 PL= 0.853D-03 DiagD=F ESCF= -1.373619 Diff=-0.652D-03 RMSDP= 0.241D-03. It= 10 PL= 0.191D-03 DiagD=F ESCF= -1.374310 Diff=-0.691D-03 RMSDP= 0.359D-04. It= 11 PL= 0.907D-04 DiagD=F ESCF= -1.373948 Diff= 0.362D-03 RMSDP= 0.223D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= -1.373956 Diff=-0.825D-05 RMSDP= 0.365D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.373971 Diff=-0.144D-04 RMSDP= 0.648D-05. It= 14 PL= 0.113D-04 DiagD=F ESCF= -1.373964 Diff= 0.689D-05 RMSDP= 0.432D-05. It= 15 PL= 0.767D-05 DiagD=F ESCF= -1.373964 Diff=-0.287D-06 RMSDP= 0.859D-05. It= 16 PL= 0.150D-05 DiagD=F ESCF= -1.373965 Diff=-0.733D-06 RMSDP= 0.123D-05. It= 17 PL= 0.214D-05 DiagD=F ESCF= -1.373965 Diff= 0.397D-06 RMSDP= 0.766D-06. It= 18 PL= 0.140D-05 DiagD=F ESCF= -1.373965 Diff=-0.913D-08 RMSDP= 0.146D-05. It= 19 PL= 0.344D-06 DiagD=F ESCF= -1.373965 Diff=-0.216D-07 RMSDP= 0.242D-06. 4-point extrapolation. It= 20 PL= 0.432D-06 DiagD=F ESCF= -1.373965 Diff= 0.108D-07 RMSDP= 0.156D-06. It= 21 PL= 0.353D-06 DiagD=F ESCF= -1.373965 Diff= 0.775D-09 RMSDP= 0.740D-06. It= 22 PL= 0.268D-06 DiagD=F ESCF= -1.373965 Diff=-0.581D-08 RMSDP= 0.673D-07. Energy= -0.050493256341 NIter= 23. Dipole moment= 2.073673 -0.007690 -0.700149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369410 0.000497206 0.000470383 2 1 0.000071470 -0.000007891 0.000001586 3 6 -0.000730824 0.000591094 -0.000721599 4 1 -0.000015949 -0.000033669 -0.000030731 5 6 0.000595471 -0.000688647 0.000420649 6 1 0.000094525 0.000019356 0.000242078 7 6 -0.000284522 -0.000366761 -0.000252668 8 1 -0.000049623 -0.000079512 -0.000085285 9 6 0.000041855 -0.000560752 -0.000050967 10 1 -0.000007489 0.000040877 0.000027062 11 6 -0.000163549 0.000626105 -0.000158237 12 1 0.000035657 -0.000080449 0.000082450 13 6 0.000054254 -0.000005481 -0.000047484 14 1 -0.000157110 -0.000016270 0.000285369 15 1 -0.000074919 -0.000004654 -0.000076377 16 6 -0.000029873 0.000070046 0.000005289 17 1 -0.000002088 -0.000014617 -0.000032474 18 1 0.000066063 0.000012687 0.000062349 19 6 0.000165822 -0.000001320 -0.000102416 20 6 0.000036247 0.000019799 0.000033909 21 8 -0.000009430 -0.000016754 -0.000053110 22 8 -0.000009956 -0.000005589 -0.000000368 23 8 0.000004560 0.000005196 -0.000019408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730824 RMS 0.000251040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001106317 RMS 0.000141665 Search for a saddle point. Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.03791 0.00221 0.00766 0.00971 0.01130 Eigenvalues --- 0.01142 0.01264 0.01711 0.01958 0.02224 Eigenvalues --- 0.02331 0.02557 0.02622 0.02744 0.03611 Eigenvalues --- 0.03879 0.04029 0.04475 0.04724 0.04962 Eigenvalues --- 0.05854 0.06851 0.07091 0.07872 0.07906 Eigenvalues --- 0.07982 0.08186 0.08907 0.09391 0.09994 Eigenvalues --- 0.10292 0.12661 0.12735 0.13391 0.16225 Eigenvalues --- 0.17009 0.17111 0.20650 0.24028 0.26560 Eigenvalues --- 0.27668 0.28226 0.29438 0.31749 0.31891 Eigenvalues --- 0.32100 0.32324 0.33972 0.34770 0.36407 Eigenvalues --- 0.36440 0.36565 0.37444 0.40422 0.45147 Eigenvalues --- 0.45649 0.51737 0.55336 0.73975 0.75835 Eigenvalues --- 0.89963 1.24507 1.263131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00124 0.07342 -0.08723 0.00132 -0.09844 R6 R7 R8 R9 R10 1 -0.01528 0.42529 0.19060 -0.01088 0.16708 R11 R12 R13 R14 R15 1 0.24042 -0.01333 0.39731 0.18657 -0.00884 R16 R17 R18 R19 R20 1 0.13987 0.21813 -0.03538 -0.09571 0.03450 R21 R22 R23 R24 R25 1 -0.02722 0.03633 0.00034 0.00019 0.00321 R26 R27 R28 R29 R30 1 -0.02055 0.00060 0.00033 0.02487 0.00781 R31 R32 R33 A1 A2 1 -0.00042 0.00663 -0.00046 -0.02792 0.02193 A3 A4 A5 A6 A7 1 0.00132 -0.03011 0.01259 0.01263 -0.00177 A8 A9 A10 A11 A12 1 0.04129 0.02038 0.02522 0.03908 -0.00787 A13 A14 A15 A16 A17 1 0.06005 0.03418 0.01606 0.05659 0.01155 A18 A19 A20 A21 A22 1 0.03495 -0.00694 -0.00529 0.00667 0.00395 A23 A24 A25 A26 A27 1 0.00309 -0.00178 0.00220 0.00429 -0.00678 A28 A29 A30 A31 A32 1 -0.00249 0.00298 -0.00047 -0.00863 0.00577 A33 A34 A35 A36 A37 1 0.00297 -0.01033 0.00921 0.00121 -0.00793 D1 D2 D3 D4 D5 1 0.00382 -0.02740 0.03286 0.00164 -0.03066 D6 D7 D8 D9 D10 1 0.12717 -0.06480 0.09302 0.07770 -0.09392 D11 D12 D13 D14 D15 1 0.04206 -0.12956 0.09034 0.08868 0.09078 D16 D17 D18 D19 D20 1 -0.06863 -0.07030 -0.06820 -0.08511 -0.08698 D21 D22 D23 D24 D25 1 -0.08872 0.07236 0.07049 0.06874 -0.01542 D26 D27 D28 D29 D30 1 -0.23078 0.21302 -0.00234 0.20146 0.15176 D31 D32 D33 D34 D35 1 -0.02097 -0.07067 0.02491 0.07111 -0.18396 D36 D37 D38 D39 D40 1 -0.13776 -0.00056 0.00477 0.00452 0.00129 D41 D42 D43 D44 D45 1 0.00663 0.00638 -0.00420 0.00114 0.00089 D46 D47 D48 D49 1 -0.03819 -0.07466 0.03670 0.07594 RFO step: Lambda0=3.210693907D-07 Lambda=-2.18079411D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605685 RMS(Int)= 0.00002214 Iteration 2 RMS(Cart)= 0.00002806 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 2.07773 -0.00004 0.00000 -0.00003 -0.00003 2.07771 R2 2.63926 0.00011 0.00000 0.00024 0.00025 2.63951 R3 2.63602 -0.00061 0.00000 -0.00145 -0.00145 2.63457 R4 2.07773 0.00005 0.00000 -0.00005 -0.00005 2.07768 R5 2.63338 0.00111 0.00000 0.00220 0.00220 2.63558 R6 2.08315 -0.00002 0.00000 -0.00042 -0.00042 2.08273 R7 4.09833 -0.00004 0.00000 0.00400 0.00400 4.10233 R8 4.57714 0.00001 0.00000 0.00182 0.00183 4.57897 R9 2.81513 -0.00005 0.00000 0.00021 0.00021 2.81534 R10 5.34280 0.00001 0.00000 0.00329 0.00330 5.34609 R11 4.83357 -0.00002 0.00000 0.00442 0.00442 4.83799 R12 2.08306 -0.00004 0.00000 -0.00026 -0.00026 2.08280 R13 4.10244 0.00000 0.00000 -0.00051 -0.00051 4.10194 R14 4.58232 0.00004 0.00000 -0.00127 -0.00127 4.58105 R15 2.81548 0.00001 0.00000 -0.00051 -0.00052 2.81496 R16 5.34398 -0.00006 0.00000 0.00126 0.00126 5.34524 R17 4.84131 -0.00006 0.00000 -0.00304 -0.00304 4.83827 R18 2.06489 -0.00005 0.00000 -0.00038 -0.00038 2.06451 R19 2.66392 0.00047 0.00000 0.00107 0.00107 2.66499 R20 2.81246 0.00000 0.00000 -0.00024 -0.00024 2.81222 R21 2.06497 -0.00014 0.00000 -0.00053 -0.00053 2.06444 R22 2.81204 0.00008 0.00000 0.00031 0.00031 2.81235 R23 2.12445 0.00001 0.00000 -0.00040 -0.00040 2.12405 R24 2.12785 0.00000 0.00000 0.00033 0.00033 2.12819 R25 2.87651 -0.00004 0.00000 -0.00029 -0.00029 2.87622 R26 4.53398 0.00022 0.00000 0.03223 0.03223 4.56621 R27 2.12395 0.00002 0.00000 0.00008 0.00008 2.12402 R28 2.12818 -0.00001 0.00000 0.00000 0.00000 2.12818 R29 4.57443 0.00010 0.00000 -0.00198 -0.00198 4.57246 R30 2.66399 0.00001 0.00000 -0.00024 -0.00024 2.66375 R31 2.30643 -0.00001 0.00000 0.00003 0.00003 2.30646 R32 2.66390 -0.00001 0.00000 -0.00017 -0.00017 2.66373 R33 2.30640 -0.00001 0.00000 0.00008 0.00008 2.30648 A1 2.10167 -0.00003 0.00000 -0.00059 -0.00059 2.10108 A2 2.10781 -0.00008 0.00000 -0.00014 -0.00014 2.10767 A3 2.06129 0.00011 0.00000 0.00056 0.00055 2.06185 A4 2.10069 0.00011 0.00000 0.00097 0.00097 2.10166 A5 2.06184 -0.00018 0.00000 -0.00066 -0.00066 2.06118 A6 2.10816 0.00007 0.00000 -0.00042 -0.00042 2.10773 A7 2.10089 0.00034 0.00000 0.00286 0.00287 2.10376 A8 2.08813 -0.00017 0.00000 0.00059 0.00058 2.08872 A9 2.02417 -0.00017 0.00000 -0.00258 -0.00258 2.02159 A10 2.10337 -0.00020 0.00000 -0.00106 -0.00105 2.10232 A11 2.09024 0.00016 0.00000 -0.00073 -0.00073 2.08951 A12 2.02118 0.00002 0.00000 0.00112 0.00112 2.02231 A13 2.19882 0.00000 0.00000 0.00018 0.00018 2.19900 A14 2.10089 0.00004 0.00000 0.00094 0.00094 2.10183 A15 1.86723 -0.00003 0.00000 -0.00003 -0.00003 1.86720 A16 2.19911 0.00004 0.00000 -0.00022 -0.00022 2.19890 A17 1.86758 -0.00010 0.00000 -0.00042 -0.00042 1.86715 A18 2.10133 0.00005 0.00000 0.00014 0.00014 2.10147 A19 1.92209 0.00005 0.00000 0.00246 0.00247 1.92456 A20 1.87500 -0.00009 0.00000 -0.00208 -0.00207 1.87293 A21 1.98159 0.00008 0.00000 -0.00039 -0.00041 1.98118 A22 1.85487 0.00002 0.00000 -0.00018 -0.00018 1.85469 A23 1.91994 -0.00008 0.00000 0.00043 0.00044 1.92038 A24 1.90545 0.00001 0.00000 -0.00033 -0.00032 1.90513 A25 1.98067 0.00001 0.00000 0.00077 0.00075 1.98142 A26 1.92488 -0.00008 0.00000 -0.00057 -0.00057 1.92431 A27 1.87196 0.00006 0.00000 0.00074 0.00074 1.87271 A28 1.92015 0.00005 0.00000 0.00023 0.00024 1.92039 A29 1.90536 -0.00005 0.00000 -0.00039 -0.00039 1.90498 A30 1.85593 0.00001 0.00000 -0.00088 -0.00088 1.85506 A31 1.90320 0.00002 0.00000 0.00017 0.00017 1.90338 A32 2.35382 -0.00001 0.00000 -0.00012 -0.00012 2.35370 A33 2.02616 0.00000 0.00000 -0.00005 -0.00005 2.02611 A34 1.90327 0.00002 0.00000 0.00014 0.00014 1.90341 A35 2.35373 -0.00001 0.00000 -0.00006 -0.00006 2.35367 A36 2.02618 0.00000 0.00000 -0.00008 -0.00008 2.02610 A37 1.88334 0.00009 0.00000 0.00013 0.00013 1.88347 D1 0.00270 -0.00003 0.00000 -0.00255 -0.00254 0.00016 D2 2.97642 -0.00002 0.00000 -0.00332 -0.00332 2.97310 D3 -2.97155 -0.00004 0.00000 -0.00137 -0.00137 -2.97291 D4 0.00217 -0.00003 0.00000 -0.00215 -0.00214 0.00003 D5 -0.02459 0.00002 0.00000 0.00128 0.00128 -0.02331 D6 2.71200 0.00001 0.00000 -0.00034 -0.00034 2.71166 D7 2.94905 0.00004 0.00000 0.00005 0.00005 2.94909 D8 -0.59755 0.00002 0.00000 -0.00157 -0.00157 -0.59912 D9 -2.94886 -0.00008 0.00000 0.00020 0.00020 -2.94865 D10 0.60156 -0.00005 0.00000 -0.00165 -0.00165 0.59991 D11 0.02412 -0.00006 0.00000 -0.00044 -0.00044 0.02368 D12 -2.70866 -0.00004 0.00000 -0.00229 -0.00229 -2.71095 D13 -0.58398 0.00010 0.00000 0.00874 0.00874 -0.57524 D14 -2.74734 0.00009 0.00000 0.00831 0.00831 -2.73904 D15 1.52182 0.00009 0.00000 0.00923 0.00923 1.53105 D16 2.94905 0.00001 0.00000 0.00576 0.00577 2.95481 D17 0.78568 -0.00001 0.00000 0.00533 0.00534 0.79101 D18 -1.22834 -0.00001 0.00000 0.00626 0.00626 -1.22208 D19 2.72501 0.00007 0.00000 0.01096 0.01096 2.73596 D20 -1.54519 0.00007 0.00000 0.01088 0.01088 -1.53431 D21 0.56340 0.00008 0.00000 0.00878 0.00878 0.57217 D22 -0.80319 0.00001 0.00000 0.00895 0.00895 -0.79425 D23 1.20980 0.00000 0.00000 0.00887 0.00887 1.21866 D24 -2.96481 0.00001 0.00000 0.00677 0.00677 -2.95804 D25 0.00428 -0.00001 0.00000 -0.00525 -0.00525 -0.00098 D26 -2.63449 -0.00001 0.00000 -0.00428 -0.00428 -2.63877 D27 2.64071 0.00003 0.00000 -0.00278 -0.00278 2.63793 D28 0.00195 0.00002 0.00000 -0.00181 -0.00181 0.00014 D29 2.67902 -0.00001 0.00000 0.00363 0.00363 2.68265 D30 -0.46010 0.00002 0.00000 0.00337 0.00337 -0.45673 D31 0.00856 -0.00003 0.00000 0.00157 0.00157 0.01013 D32 -3.13056 0.00000 0.00000 0.00131 0.00131 -3.12925 D33 -0.01185 -0.00001 0.00000 0.00149 0.00149 -0.01036 D34 3.12648 0.00000 0.00000 0.00233 0.00233 3.12881 D35 -2.68443 -0.00001 0.00000 0.00251 0.00251 -2.68192 D36 0.45390 0.00000 0.00000 0.00335 0.00335 0.45725 D37 0.01332 0.00005 0.00000 -0.01130 -0.01130 0.00202 D38 2.17926 -0.00001 0.00000 -0.01131 -0.01131 2.16795 D39 -2.07353 0.00000 0.00000 -0.01246 -0.01246 -2.08599 D40 -2.14946 -0.00001 0.00000 -0.01459 -0.01459 -2.16405 D41 0.01648 -0.00007 0.00000 -0.01459 -0.01459 0.00188 D42 2.04687 -0.00006 0.00000 -0.01575 -0.01574 2.03113 D43 2.10468 0.00000 0.00000 -0.01443 -0.01443 2.09026 D44 -2.01256 -0.00005 0.00000 -0.01443 -0.01444 -2.02700 D45 0.01783 -0.00004 0.00000 -0.01558 -0.01558 0.00225 D46 0.01720 -0.00001 0.00000 -0.00050 -0.00050 0.01669 D47 -3.12182 -0.00001 0.00000 -0.00116 -0.00116 -3.12299 D48 -0.01598 0.00002 0.00000 -0.00063 -0.00063 -0.01661 D49 3.12366 0.00000 0.00000 -0.00043 -0.00043 3.12324 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.028611 0.001800 NO RMS Displacement 0.006056 0.001200 NO Predicted change in Energy=-1.078669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219269 0.698238 -0.766431 2 1 0 -2.801494 1.254662 -1.514930 3 6 0 -2.219704 -0.698529 -0.766715 4 1 0 -2.801950 -1.254829 -1.515267 5 6 0 -1.312298 -1.355829 0.063783 6 1 0 -1.149020 -2.441458 -0.033438 7 6 0 -1.312100 1.355202 0.063695 8 1 0 -1.150046 2.440963 -0.034485 9 6 0 0.392560 -0.705301 -1.112184 10 1 0 0.062165 -1.347717 -1.931743 11 6 0 0.392293 0.704950 -1.112716 12 1 0 0.062443 1.346512 -1.933113 13 6 0 -0.952712 0.760945 1.381514 14 1 0 0.047221 1.144973 1.722141 15 1 0 -1.705497 1.131513 2.132708 16 6 0 -0.954311 -0.761083 1.381990 17 1 0 0.044154 -1.147005 1.724734 18 1 0 -1.709596 -1.129436 2.131755 19 6 0 1.494717 1.140119 -0.212650 20 6 0 1.494959 -1.139418 -0.211695 21 8 0 2.128507 0.000634 0.322930 22 8 0 1.943565 2.219161 0.139335 23 8 0 1.943871 -2.218078 0.141410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099475 0.000000 3 C 1.396766 2.171004 0.000000 4 H 2.171346 2.509491 1.099459 0.000000 5 C 2.393959 3.394805 1.394688 2.173168 0.000000 6 H 3.397116 4.311240 2.172985 2.517158 1.102135 7 C 1.394154 2.172662 2.393979 3.394854 2.711030 8 H 2.171653 2.515216 3.396578 4.310497 3.801528 9 C 2.985149 3.769036 2.635017 3.266397 2.170858 10 H 3.278540 3.891870 2.643040 2.895727 2.423084 11 C 2.634429 3.265614 2.985297 3.769081 2.921744 12 H 2.643410 2.895764 3.278852 3.891827 3.630448 13 C 2.494346 3.471475 2.889674 3.984265 2.519216 14 H 3.395518 4.313449 3.838210 4.935346 3.294307 15 H 2.976020 3.810727 3.467004 4.494948 3.259130 16 C 2.888849 3.983398 2.494407 3.471549 1.489815 17 H 3.838477 4.935701 3.396101 4.313878 2.154607 18 H 3.464049 4.491601 2.974394 3.809164 2.117925 19 C 3.780955 4.490710 4.181451 5.088608 3.766365 20 C 4.180933 5.088177 3.781687 4.491776 2.829031 21 O 4.536134 5.408810 4.536860 5.409673 3.707599 22 O 4.523583 5.116877 5.163976 6.109520 4.836001 23 O 5.163410 6.109163 4.524277 5.118129 3.369294 6 7 8 9 10 6 H 0.000000 7 C 3.801401 0.000000 8 H 4.882422 1.102170 0.000000 9 C 2.560156 2.921340 3.666067 0.000000 10 H 2.503358 3.629896 4.407169 1.092490 0.000000 11 C 3.666111 2.170651 2.560300 1.410251 2.234553 12 H 4.407394 2.424188 2.504545 2.234466 2.694229 13 C 3.506567 1.489613 2.206004 3.190323 4.056365 14 H 4.168398 2.154621 2.489734 3.402378 4.423189 15 H 4.215208 2.117926 2.592279 4.278441 5.078481 16 C 2.205676 2.518844 3.506824 2.835150 3.515422 17 H 2.488060 3.295378 4.170670 2.892161 3.662026 18 H 2.593011 3.257038 4.213483 3.888713 4.438333 19 C 4.455239 2.828577 2.952746 2.330126 3.346163 20 C 2.952577 3.765441 4.454951 1.488160 2.248299 21 O 4.102803 3.706728 4.102666 2.360383 3.342360 22 O 5.596007 3.369199 3.106419 3.538982 4.533392 23 O 3.105872 4.834844 5.595528 2.503310 2.931946 11 12 13 14 15 11 C 0.000000 12 H 1.092453 0.000000 13 C 2.834318 3.515705 0.000000 14 H 2.889483 3.660838 1.123998 0.000000 15 H 3.887861 4.438777 1.126188 1.800214 0.000000 16 C 3.191575 4.057789 1.522029 2.179867 2.170203 17 H 3.406180 4.426941 2.179866 2.291982 2.901615 18 H 4.278960 5.078739 2.170086 2.902951 2.260953 19 C 1.488230 2.248110 2.945342 2.416337 3.967638 20 C 2.330108 3.345927 3.484363 3.324772 4.571244 21 O 2.360420 3.342116 3.345532 2.756639 4.387913 22 O 2.503380 2.931753 3.472437 2.693562 4.297926 23 O 3.538971 4.533180 4.336200 4.172063 5.338813 16 17 18 19 20 16 C 0.000000 17 H 1.123984 0.000000 18 H 1.126182 1.800448 0.000000 19 C 3.486428 3.329944 4.573262 0.000000 20 C 2.946505 2.419639 3.970016 2.279536 0.000000 21 O 3.347475 2.761641 4.390893 1.409596 1.409583 22 O 4.338632 4.177598 5.341200 1.220529 3.406541 23 O 3.472943 2.695003 4.300516 3.406550 1.220538 21 22 23 21 O 0.000000 22 O 2.233780 0.000000 23 O 2.233769 4.437240 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 2.305448 -0.699858 -0.663606 2 1 0 2.912887 -1.257034 -1.391218 3 6 0 2.306704 0.696907 -0.664640 4 1 0 2.914813 1.252456 -1.392911 5 6 0 1.371501 1.355187 0.133619 6 1 0 1.212313 2.440853 0.030216 7 6 0 1.369731 -1.355842 0.135008 8 1 0 1.210539 -2.441568 0.031877 9 6 0 -0.292045 0.704950 -1.100250 10 1 0 0.066869 1.346716 -1.908243 11 6 0 -0.292579 -0.705300 -1.100001 12 1 0 0.065073 -1.347513 -1.908148 13 6 0 0.965327 -0.760637 1.439284 14 1 0 -0.046011 -1.143910 1.745335 15 1 0 1.691468 -1.131202 2.216266 16 6 0 0.967793 0.761390 1.438982 17 1 0 -0.041704 1.148067 1.746779 18 1 0 1.696909 1.129744 2.214218 19 6 0 -1.425724 -1.139340 -0.238362 20 6 0 -1.424675 1.140196 -0.238663 21 8 0 -2.076996 0.000804 0.274355 22 8 0 -1.887104 -2.217930 0.098480 23 8 0 -1.884904 2.219309 0.098115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199439 0.8808036 0.6754666 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 424.7217484709 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= 12.521310 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390054 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276776 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411767 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -1.373729 Diff= 0.380D-01 RMSDP= 0.120D-03. It= 6 PL= 0.652D-03 DiagD=F ESCF= -1.374091 Diff=-0.361D-03 RMSDP= 0.117D-03. It= 7 PL= 0.548D-04 DiagD=F ESCF= -1.374306 Diff=-0.216D-03 RMSDP= 0.166D-04. It= 8 PL= 0.238D-04 DiagD=F ESCF= -1.374213 Diff= 0.938D-04 RMSDP= 0.120D-04. It= 9 PL= 0.177D-04 DiagD=F ESCF= -1.374215 Diff=-0.228D-05 RMSDP= 0.185D-04. It= 10 PL= 0.850D-05 DiagD=F ESCF= -1.374219 Diff=-0.380D-05 RMSDP= 0.446D-05. 4-point extrapolation. It= 11 PL= 0.778D-05 DiagD=F ESCF= -1.374217 Diff= 0.127D-05 RMSDP= 0.338D-05. It= 12 PL= 0.932D-05 DiagD=F ESCF= -1.374218 Diff=-0.127D-06 RMSDP= 0.240D-04. It= 13 PL= 0.951D-05 DiagD=F ESCF= -1.374222 Diff=-0.492D-05 RMSDP= 0.379D-05. It= 14 PL= 0.458D-05 DiagD=F ESCF= -1.374218 Diff= 0.493D-05 RMSDP= 0.287D-05. 3-point extrapolation. It= 15 PL= 0.423D-05 DiagD=F ESCF= -1.374218 Diff=-0.129D-06 RMSDP= 0.953D-05. It= 16 PL= 0.201D-04 DiagD=F ESCF= -1.374218 Diff=-0.341D-07 RMSDP= 0.317D-05. It= 17 PL= 0.443D-05 DiagD=F ESCF= -1.374218 Diff= 0.722D-07 RMSDP= 0.240D-05. It= 18 PL= 0.369D-05 DiagD=F ESCF= -1.374218 Diff=-0.903D-07 RMSDP= 0.871D-05. It= 19 PL= 0.736D-06 DiagD=F ESCF= -1.374218 Diff=-0.652D-06 RMSDP= 0.276D-06. It= 20 PL= 0.367D-06 DiagD=F ESCF= -1.374218 Diff= 0.531D-06 RMSDP= 0.213D-06. It= 21 PL= 0.209D-06 DiagD=F ESCF= -1.374218 Diff=-0.680D-09 RMSDP= 0.262D-06. It= 22 PL= 0.206D-06 DiagD=F ESCF= -1.374218 Diff=-0.882D-09 RMSDP= 0.936D-07. Energy= -0.050502565013 NIter= 23. Dipole moment= 2.074203 -0.000937 -0.700283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188302 -0.000109528 -0.000113829 2 1 -0.000014146 0.000006588 -0.000012316 3 6 0.000285494 -0.000258106 0.000256685 4 1 0.000005365 0.000019531 0.000003696 5 6 -0.000217933 0.000271974 -0.000098643 6 1 -0.000055482 -0.000041593 -0.000068780 7 6 0.000080185 0.000121544 0.000014980 8 1 0.000042180 0.000063447 0.000025431 9 6 0.000067777 0.000221954 0.000065956 10 1 0.000025525 -0.000011394 -0.000036268 11 6 0.000175179 -0.000241177 0.000069322 12 1 -0.000041991 0.000034617 -0.000030246 13 6 -0.000025464 -0.000017173 0.000075951 14 1 0.000024080 0.000006659 -0.000037299 15 1 -0.000007784 -0.000009919 -0.000000712 16 6 -0.000017724 -0.000031560 -0.000035586 17 1 0.000033920 0.000004121 -0.000048454 18 1 0.000008876 -0.000010820 0.000005543 19 6 -0.000069436 0.000057451 -0.000000834 20 6 -0.000089187 -0.000094262 0.000048238 21 8 0.000033537 0.000008256 -0.000019216 22 8 -0.000027311 -0.000038729 -0.000029199 23 8 -0.000027360 0.000048118 -0.000034417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285494 RMS 0.000097289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384480 RMS 0.000052940 Search for a saddle point. Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.03848 0.00191 0.00792 0.01004 0.01053 Eigenvalues --- 0.01158 0.01259 0.01719 0.01945 0.02147 Eigenvalues --- 0.02371 0.02561 0.02631 0.02740 0.03601 Eigenvalues --- 0.03868 0.04048 0.04477 0.04702 0.04973 Eigenvalues --- 0.05825 0.06864 0.07093 0.07875 0.07906 Eigenvalues --- 0.07990 0.08185 0.08905 0.09399 0.10000 Eigenvalues --- 0.10297 0.12657 0.12738 0.13388 0.16222 Eigenvalues --- 0.17013 0.17127 0.20654 0.24048 0.26680 Eigenvalues --- 0.27676 0.28251 0.29442 0.31779 0.31923 Eigenvalues --- 0.32105 0.32324 0.33978 0.34825 0.36416 Eigenvalues --- 0.36441 0.36567 0.37446 0.40427 0.45144 Eigenvalues --- 0.45695 0.52269 0.55569 0.73965 0.75826 Eigenvalues --- 0.89965 1.24507 1.262981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00141 0.07444 -0.09131 0.00134 -0.10022 R6 R7 R8 R9 R10 1 -0.01494 0.42147 0.17999 -0.01137 0.17896 R11 R12 R13 R14 R15 1 0.23735 -0.01227 0.40094 0.18204 -0.00798 R16 R17 R18 R19 R20 1 0.15194 0.22165 -0.03515 -0.09629 0.03389 R21 R22 R23 R24 R25 1 -0.02504 0.03509 -0.00022 0.00035 0.00321 R26 R27 R28 R29 R30 1 0.00526 0.00037 0.00040 0.03416 0.00876 R31 R32 R33 A1 A2 1 -0.00095 0.00724 -0.00098 -0.02880 0.02281 A3 A4 A5 A6 A7 1 0.00140 -0.03075 0.01292 0.01296 -0.00295 A8 A9 A10 A11 A12 1 0.04059 0.02107 0.02758 0.03907 -0.00945 A13 A14 A15 A16 A17 1 0.06019 0.03184 0.01646 0.05729 0.01219 A18 A19 A20 A21 A22 1 0.03427 -0.00627 -0.00620 0.00681 0.00375 A23 A24 A25 A26 A27 1 0.00418 -0.00269 0.00170 0.00537 -0.00670 A28 A29 A30 A31 A32 1 -0.00193 0.00264 -0.00140 -0.00926 0.00606 A33 A34 A35 A36 A37 1 0.00329 -0.01097 0.00966 0.00139 -0.00768 D1 D2 D3 D4 D5 1 0.00133 -0.02954 0.02950 -0.00138 -0.03110 D6 D7 D8 D9 D10 1 0.12753 -0.06459 0.09404 0.07830 -0.09159 D11 D12 D13 D14 D15 1 0.04290 -0.12699 0.09109 0.08822 0.09082 D16 D17 D18 D19 D20 1 -0.06534 -0.06820 -0.06560 -0.08131 -0.08357 D21 D22 D23 D24 D25 1 -0.08700 0.07804 0.07578 0.07235 -0.01195 D26 D27 D28 D29 D30 1 -0.22787 0.21332 -0.00260 0.19934 0.15081 D31 D32 D33 D34 D35 1 -0.02099 -0.06952 0.02539 0.07116 -0.18451 D36 D37 D38 D39 D40 1 -0.13873 -0.00265 0.00417 0.00291 -0.00264 D41 D42 D43 D44 D45 1 0.00418 0.00292 -0.00798 -0.00116 -0.00242 D46 D47 D48 D49 1 -0.03866 -0.07480 0.03705 0.07537 RFO step: Lambda0=9.464270631D-08 Lambda=-1.86817742D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133868 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00002 0.00000 -0.00001 -0.00001 2.07770 R2 2.63951 0.00001 0.00000 -0.00007 -0.00007 2.63944 R3 2.63457 0.00019 0.00000 0.00052 0.00052 2.63509 R4 2.07768 -0.00002 0.00000 0.00004 0.00004 2.07772 R5 2.63558 -0.00038 0.00000 -0.00097 -0.00097 2.63461 R6 2.08273 0.00003 0.00000 0.00023 0.00023 2.08297 R7 4.10233 0.00003 0.00000 0.00023 0.00023 4.10256 R8 4.57897 0.00000 0.00000 0.00153 0.00153 4.58049 R9 2.81534 -0.00002 0.00000 -0.00022 -0.00022 2.81512 R10 5.34609 0.00001 0.00000 0.00057 0.00057 5.34667 R11 4.83799 0.00002 0.00000 0.00126 0.00126 4.83925 R12 2.08280 0.00004 0.00000 0.00017 0.00017 2.08297 R13 4.10194 0.00003 0.00000 -0.00139 -0.00139 4.10054 R14 4.58105 -0.00003 0.00000 -0.00106 -0.00106 4.57999 R15 2.81496 0.00005 0.00000 0.00040 0.00040 2.81536 R16 5.34524 0.00002 0.00000 -0.00095 -0.00095 5.34429 R17 4.83827 0.00005 0.00000 -0.00121 -0.00121 4.83705 R18 2.06451 0.00002 0.00000 0.00021 0.00021 2.06472 R19 2.66499 -0.00017 0.00000 -0.00054 -0.00054 2.66445 R20 2.81222 -0.00008 0.00000 -0.00014 -0.00014 2.81207 R21 2.06444 0.00007 0.00000 0.00033 0.00033 2.06477 R22 2.81235 -0.00010 0.00000 -0.00004 -0.00004 2.81231 R23 2.12405 0.00000 0.00000 -0.00001 -0.00001 2.12404 R24 2.12819 0.00000 0.00000 -0.00004 -0.00004 2.12815 R25 2.87622 0.00001 0.00000 0.00011 0.00011 2.87632 R26 4.56621 -0.00003 0.00000 0.00213 0.00213 4.56835 R27 2.12402 -0.00001 0.00000 0.00005 0.00005 2.12407 R28 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12814 R29 4.57246 -0.00007 0.00000 -0.00784 -0.00784 4.56461 R30 2.66375 0.00003 0.00000 0.00008 0.00008 2.66383 R31 2.30646 -0.00005 0.00000 -0.00005 -0.00005 2.30641 R32 2.66373 0.00003 0.00000 0.00022 0.00022 2.66394 R33 2.30648 -0.00006 0.00000 -0.00007 -0.00007 2.30641 A1 2.10108 0.00002 0.00000 0.00026 0.00026 2.10134 A2 2.10767 0.00003 0.00000 0.00012 0.00012 2.10780 A3 2.06185 -0.00006 0.00000 -0.00040 -0.00040 2.06144 A4 2.10166 -0.00005 0.00000 -0.00056 -0.00056 2.10111 A5 2.06118 0.00007 0.00000 0.00045 0.00045 2.06163 A6 2.10773 -0.00002 0.00000 0.00015 0.00015 2.10788 A7 2.10376 -0.00012 0.00000 -0.00123 -0.00123 2.10253 A8 2.08872 0.00006 0.00000 0.00061 0.00061 2.08933 A9 2.02159 0.00005 0.00000 0.00069 0.00069 2.02228 A10 2.10232 0.00008 0.00000 0.00057 0.00057 2.10289 A11 2.08951 -0.00007 0.00000 -0.00071 -0.00071 2.08880 A12 2.02231 0.00000 0.00000 -0.00021 -0.00021 2.02210 A13 2.19900 -0.00002 0.00000 -0.00011 -0.00011 2.19889 A14 2.10183 -0.00003 0.00000 -0.00047 -0.00047 2.10137 A15 1.86720 0.00004 0.00000 0.00017 0.00017 1.86737 A16 2.19890 -0.00002 0.00000 -0.00012 -0.00012 2.19878 A17 1.86715 0.00004 0.00000 0.00011 0.00011 1.86727 A18 2.10147 -0.00001 0.00000 -0.00025 -0.00025 2.10122 A19 1.92456 -0.00001 0.00000 -0.00033 -0.00033 1.92423 A20 1.87293 0.00002 0.00000 -0.00006 -0.00005 1.87288 A21 1.98118 -0.00002 0.00000 0.00009 0.00009 1.98127 A22 1.85469 0.00000 0.00000 0.00039 0.00039 1.85508 A23 1.92038 0.00001 0.00000 -0.00002 -0.00002 1.92036 A24 1.90513 0.00000 0.00000 -0.00006 -0.00006 1.90506 A25 1.98142 0.00000 0.00000 -0.00023 -0.00023 1.98119 A26 1.92431 0.00002 0.00000 -0.00014 -0.00014 1.92418 A27 1.87271 -0.00001 0.00000 0.00039 0.00039 1.87310 A28 1.92039 -0.00001 0.00000 -0.00002 -0.00002 1.92036 A29 1.90498 0.00002 0.00000 0.00015 0.00015 1.90513 A30 1.85506 -0.00001 0.00000 -0.00014 -0.00014 1.85492 A31 1.90338 -0.00002 0.00000 -0.00010 -0.00010 1.90328 A32 2.35370 -0.00001 0.00000 -0.00003 -0.00003 2.35367 A33 2.02611 0.00003 0.00000 0.00012 0.00012 2.02623 A34 1.90341 -0.00004 0.00000 -0.00012 -0.00012 1.90329 A35 2.35367 0.00000 0.00000 0.00008 0.00008 2.35375 A36 2.02610 0.00004 0.00000 0.00004 0.00004 2.02614 A37 1.88347 -0.00003 0.00000 -0.00005 -0.00005 1.88342 D1 0.00016 0.00000 0.00000 -0.00038 -0.00038 -0.00022 D2 2.97310 0.00000 0.00000 -0.00009 -0.00009 2.97301 D3 -2.97291 0.00003 0.00000 -0.00030 -0.00030 -2.97321 D4 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 D5 -0.02331 0.00000 0.00000 0.00022 0.00022 -0.02310 D6 2.71166 0.00000 0.00000 -0.00081 -0.00081 2.71085 D7 2.94909 -0.00003 0.00000 0.00015 0.00015 2.94925 D8 -0.59912 -0.00002 0.00000 -0.00087 -0.00087 -0.59999 D9 -2.94865 0.00002 0.00000 -0.00012 -0.00012 -2.94878 D10 0.59991 0.00002 0.00000 -0.00048 -0.00048 0.59943 D11 0.02368 0.00002 0.00000 0.00009 0.00009 0.02377 D12 -2.71095 0.00002 0.00000 -0.00027 -0.00027 -2.71122 D13 -0.57524 -0.00004 0.00000 0.00236 0.00236 -0.57288 D14 -2.73904 -0.00003 0.00000 0.00266 0.00266 -2.73638 D15 1.53105 -0.00002 0.00000 0.00268 0.00268 1.53373 D16 2.95481 0.00000 0.00000 0.00245 0.00245 2.95726 D17 0.79101 0.00001 0.00000 0.00275 0.00275 0.79377 D18 -1.22208 0.00002 0.00000 0.00277 0.00277 -1.21931 D19 2.73596 -0.00002 0.00000 0.00247 0.00247 2.73843 D20 -1.53431 -0.00001 0.00000 0.00273 0.00273 -1.53158 D21 0.57217 0.00000 0.00000 0.00267 0.00267 0.57485 D22 -0.79425 0.00001 0.00000 0.00167 0.00167 -0.79258 D23 1.21866 0.00002 0.00000 0.00194 0.00194 1.22060 D24 -2.95804 0.00002 0.00000 0.00188 0.00188 -2.95616 D25 -0.00098 0.00002 0.00000 0.00028 0.00028 -0.00070 D26 -2.63877 0.00001 0.00000 0.00086 0.00086 -2.63791 D27 2.63793 0.00000 0.00000 -0.00066 -0.00066 2.63726 D28 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D29 2.68265 -0.00002 0.00000 -0.00106 -0.00106 2.68159 D30 -0.45673 0.00000 0.00000 -0.00067 -0.00067 -0.45740 D31 0.01013 0.00000 0.00000 -0.00029 -0.00029 0.00984 D32 -3.12925 0.00001 0.00000 0.00011 0.00011 -3.12915 D33 -0.01036 0.00001 0.00000 0.00044 0.00044 -0.00992 D34 3.12881 0.00000 0.00000 0.00028 0.00028 3.12909 D35 -2.68192 0.00001 0.00000 0.00094 0.00094 -2.68098 D36 0.45725 -0.00001 0.00000 0.00078 0.00078 0.45803 D37 0.00202 -0.00003 0.00000 -0.00332 -0.00332 -0.00130 D38 2.16795 -0.00002 0.00000 -0.00368 -0.00368 2.16427 D39 -2.08599 -0.00002 0.00000 -0.00378 -0.00378 -2.08976 D40 -2.16405 0.00000 0.00000 -0.00294 -0.00294 -2.16699 D41 0.00188 0.00001 0.00000 -0.00331 -0.00331 -0.00142 D42 2.03113 0.00000 0.00000 -0.00340 -0.00340 2.02773 D43 2.09026 -0.00001 0.00000 -0.00337 -0.00337 2.08688 D44 -2.02700 0.00000 0.00000 -0.00374 -0.00374 -2.03074 D45 0.00225 -0.00001 0.00000 -0.00383 -0.00383 -0.00158 D46 0.01669 -0.00002 0.00000 -0.00062 -0.00062 0.01607 D47 -3.12299 0.00000 0.00000 -0.00049 -0.00049 -3.12348 D48 -0.01661 0.00001 0.00000 0.00057 0.00057 -0.01604 D49 3.12324 0.00000 0.00000 0.00025 0.00025 3.12349 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006533 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-8.867695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219607 0.698367 -0.766720 2 1 0 -2.801976 1.254607 -1.515241 3 6 0 -2.220075 -0.698363 -0.766172 4 1 0 -2.803064 -1.254580 -1.514240 5 6 0 -1.312881 -1.355498 0.063829 6 1 0 -1.150999 -2.441399 -0.034081 7 6 0 -1.311711 1.355441 0.062983 8 1 0 -1.149022 2.441213 -0.035062 9 6 0 0.392556 -0.705332 -1.111726 10 1 0 0.062857 -1.347636 -1.931802 11 6 0 0.392405 0.704633 -1.112163 12 1 0 0.063105 1.346273 -1.932952 13 6 0 -0.953423 0.761159 1.381331 14 1 0 0.045674 1.146345 1.723082 15 1 0 -1.707781 1.130567 2.131486 16 6 0 -0.953128 -0.760926 1.381503 17 1 0 0.046618 -1.145657 1.721924 18 1 0 -1.706138 -1.130522 2.132916 19 6 0 1.494696 1.139806 -0.211970 20 6 0 1.494770 -1.139814 -0.211312 21 8 0 2.128728 0.000208 0.323193 22 8 0 1.943306 2.218846 0.140225 23 8 0 1.943551 -2.218549 0.141600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099472 0.000000 3 C 1.396730 2.171130 0.000000 4 H 2.170993 2.509188 1.099482 0.000000 5 C 2.393810 3.394630 1.394176 2.172816 0.000000 6 H 3.396589 4.310454 2.171878 2.515696 1.102258 7 C 1.394428 2.172981 2.393895 3.394698 2.710939 8 H 2.172323 2.516191 3.396853 4.310766 3.801531 9 C 2.985431 3.769512 2.635393 3.267366 2.170981 10 H 3.279205 3.892616 2.644244 2.897675 2.423893 11 C 2.634764 3.266345 2.985491 3.769775 2.921488 12 H 2.643984 2.896821 3.279454 3.892902 3.630432 13 C 2.494251 3.471421 2.889010 3.983554 2.518979 14 H 3.395777 4.313649 3.838353 4.935586 3.295150 15 H 2.974620 3.809366 3.464657 4.492203 3.257556 16 C 2.889354 3.983935 2.494308 3.471496 1.489699 17 H 3.837910 4.935078 3.395378 4.313387 2.154426 18 H 3.466464 4.494302 2.975836 3.810562 2.118110 19 C 3.781358 4.491446 4.181570 5.089178 3.766310 20 C 4.181386 5.088763 3.781907 4.492457 2.829334 21 O 4.536889 5.409732 4.537268 5.410474 3.708084 22 O 4.523743 5.117424 5.163855 6.109826 4.835754 23 O 5.163848 6.109661 4.524466 5.118730 3.369756 6 7 8 9 10 6 H 0.000000 7 C 3.801479 0.000000 8 H 4.882612 1.102262 0.000000 9 C 2.560822 2.920830 3.665571 0.000000 10 H 2.504217 3.629769 4.407000 1.092602 0.000000 11 C 3.666316 2.169915 2.559659 1.409965 2.234327 12 H 4.407518 2.423625 2.504023 2.234286 2.693910 13 C 3.506965 1.489826 2.206130 3.190233 4.056684 14 H 4.170319 2.154564 2.488986 3.403700 4.424750 15 H 4.214098 2.118053 2.593056 4.277892 5.078086 16 C 2.206132 2.519144 3.506954 2.833751 3.514888 17 H 2.489335 3.294334 4.169196 2.888448 3.659340 18 H 2.592770 3.258866 4.215187 3.887545 4.438289 19 C 4.456049 2.828077 2.951983 2.329980 3.345945 20 C 2.953918 3.765351 4.454711 1.488084 2.248032 21 O 4.104351 3.706884 4.102499 2.360312 3.342081 22 O 5.596694 3.368467 3.105264 3.538788 4.533120 23 O 3.107533 4.834905 5.595408 2.503245 2.931636 11 12 13 14 15 11 C 0.000000 12 H 1.092628 0.000000 13 C 2.834071 3.515702 0.000000 14 H 2.890320 3.661538 1.123992 0.000000 15 H 3.887604 4.438719 1.126166 1.800457 0.000000 16 C 3.190093 4.056924 1.522085 2.179901 2.170189 17 H 3.402233 4.423586 2.179916 2.292003 2.902904 18 H 4.278109 5.078978 2.170235 2.901885 2.261090 19 C 1.488210 2.248080 2.945381 2.417465 3.968341 20 C 2.329962 3.345794 3.484804 3.326903 4.571615 21 O 2.360356 3.341988 3.346395 2.759065 4.389355 22 O 2.503320 2.931656 3.472209 2.693827 4.298826 23 O 3.538780 4.532968 4.336825 4.174391 5.339330 16 17 18 19 20 16 C 0.000000 17 H 1.124010 0.000000 18 H 1.126165 1.800361 0.000000 19 C 3.484793 3.325690 4.571457 0.000000 20 C 2.944966 2.415488 3.967532 2.279619 0.000000 21 O 3.346220 2.757651 4.388605 1.409638 1.409698 22 O 4.336951 4.173617 5.339244 1.220500 3.406663 23 O 3.471710 2.692002 4.297601 3.406615 1.220500 21 22 23 21 O 0.000000 22 O 2.233878 0.000000 23 O 2.233864 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 2.306228 -0.698996 -0.663495 2 1 0 2.914251 -1.255630 -1.391030 3 6 0 2.306891 0.697734 -0.663507 4 1 0 2.915691 1.253557 -1.391027 5 6 0 1.371417 1.355342 0.134092 6 1 0 1.213213 2.441225 0.030151 7 6 0 1.369858 -1.355596 0.134324 8 1 0 1.210518 -2.441386 0.031115 9 6 0 -0.292104 0.704924 -1.099932 10 1 0 0.066082 1.346840 -1.908281 11 6 0 -0.292155 -0.705040 -1.099782 12 1 0 0.065459 -1.347070 -1.908328 13 6 0 0.965922 -0.760714 1.439135 14 1 0 -0.044541 -1.145618 1.746009 15 1 0 1.693613 -1.129913 2.215285 16 6 0 0.965856 0.761372 1.438670 17 1 0 -0.045091 1.146385 1.743873 18 1 0 1.692271 1.131176 2.215724 19 6 0 -1.425225 -1.139683 -0.238383 20 6 0 -1.424970 1.139936 -0.238669 21 8 0 -2.077352 0.000226 0.273881 22 8 0 -1.886006 -2.218513 0.098404 23 8 0 -1.885614 2.218881 0.097939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201216 0.8808717 0.6754420 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 424.7349034961 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= 12.518007 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390541 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276888 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411773 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373753 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374110 Diff=-0.357D-03 RMSDP= 0.115D-03. It= 7 PL= 0.533D-04 DiagD=F ESCF= -1.374320 Diff=-0.209D-03 RMSDP= 0.153D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374228 Diff= 0.919D-04 RMSDP= 0.109D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374230 Diff=-0.190D-05 RMSDP= 0.163D-04. It= 10 PL= 0.801D-05 DiagD=F ESCF= -1.374233 Diff=-0.300D-05 RMSDP= 0.415D-05. It= 11 PL= 0.729D-05 DiagD=F ESCF= -1.374232 Diff= 0.937D-06 RMSDP= 0.315D-05. 3-point extrapolation. It= 12 PL= 0.533D-05 DiagD=F ESCF= -1.374232 Diff=-0.155D-06 RMSDP= 0.901D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374232 Diff=-0.552D-07 RMSDP= 0.356D-05. It= 14 PL= 0.552D-05 DiagD=F ESCF= -1.374232 Diff= 0.113D-06 RMSDP= 0.270D-05. It= 15 PL= 0.439D-05 DiagD=F ESCF= -1.374232 Diff=-0.114D-06 RMSDP= 0.898D-05. It= 16 PL= 0.700D-06 DiagD=F ESCF= -1.374233 Diff=-0.708D-06 RMSDP= 0.128D-06. It= 17 PL= 0.385D-06 DiagD=F ESCF= -1.374232 Diff= 0.553D-06 RMSDP= 0.942D-07. Energy= -0.050503089875 NIter= 18. Dipole moment= 2.074056 -0.000515 -0.700401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025564 0.000082294 0.000016488 2 1 -0.000001134 -0.000001145 0.000000655 3 6 -0.000133369 0.000058670 -0.000109149 4 1 0.000003924 -0.000010649 -0.000005243 5 6 0.000106914 -0.000128718 0.000069520 6 1 0.000024133 0.000008489 0.000022468 7 6 -0.000036113 -0.000010205 0.000033953 8 1 -0.000003788 -0.000019716 0.000002493 9 6 -0.000003297 -0.000166249 -0.000065289 10 1 -0.000007178 0.000018063 0.000029922 11 6 0.000058147 0.000169387 -0.000035996 12 1 -0.000010377 -0.000019260 0.000033957 13 6 -0.000015036 0.000011365 -0.000029312 14 1 0.000014751 -0.000004188 -0.000018529 15 1 0.000006325 0.000004070 0.000000439 16 6 -0.000005412 0.000019084 0.000023750 17 1 0.000005062 0.000001873 0.000002892 18 1 -0.000004447 0.000002672 -0.000005890 19 6 -0.000022721 -0.000018110 0.000028107 20 6 0.000010350 0.000012605 0.000037349 21 8 -0.000015669 -0.000003117 -0.000019390 22 8 -0.000001211 -0.000005575 -0.000007542 23 8 0.000004582 -0.000001640 -0.000005651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169387 RMS 0.000047108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182716 RMS 0.000024841 Search for a saddle point. Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.03898 0.00056 0.00810 0.00971 0.01032 Eigenvalues --- 0.01155 0.01250 0.01721 0.01937 0.02133 Eigenvalues --- 0.02354 0.02555 0.02631 0.02775 0.03586 Eigenvalues --- 0.03860 0.04054 0.04480 0.04699 0.04978 Eigenvalues --- 0.05825 0.06879 0.07100 0.07875 0.07907 Eigenvalues --- 0.07992 0.08191 0.08903 0.09466 0.10013 Eigenvalues --- 0.10307 0.12659 0.12743 0.13388 0.16227 Eigenvalues --- 0.17017 0.17150 0.20656 0.24077 0.26903 Eigenvalues --- 0.27689 0.28330 0.29457 0.31803 0.31968 Eigenvalues --- 0.32112 0.32325 0.33991 0.34914 0.36422 Eigenvalues --- 0.36442 0.36572 0.37453 0.40446 0.45138 Eigenvalues --- 0.45739 0.52653 0.55767 0.73993 0.75839 Eigenvalues --- 0.89986 1.24509 1.263081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00147 0.07481 -0.09299 0.00127 -0.10047 R6 R7 R8 R9 R10 1 -0.01533 0.41635 0.17092 -0.01104 0.18372 R11 R12 R13 R14 R15 1 0.23215 -0.01216 0.40446 0.17948 -0.00842 R16 R17 R18 R19 R20 1 0.15704 0.22354 -0.03510 -0.09703 0.03394 R21 R22 R23 R24 R25 1 -0.02445 0.03466 -0.00038 0.00040 0.00324 R26 R27 R28 R29 R30 1 0.00856 0.00042 0.00026 0.02783 0.00918 R31 R32 R33 A1 A2 1 -0.00101 0.00706 -0.00101 -0.02939 0.02284 A3 A4 A5 A6 A7 1 0.00177 -0.03032 0.01282 0.01275 -0.00251 A8 A9 A10 A11 A12 1 0.04036 0.02072 0.02754 0.03990 -0.00892 A13 A14 A15 A16 A17 1 0.06033 0.03069 0.01654 0.05847 0.01237 A18 A19 A20 A21 A22 1 0.03452 -0.00589 -0.00651 0.00663 0.00369 A23 A24 A25 A26 A27 1 0.00439 -0.00274 0.00191 0.00470 -0.00611 A28 A29 A30 A31 A32 1 -0.00208 0.00267 -0.00140 -0.00934 0.00620 A33 A34 A35 A36 A37 1 0.00323 -0.01103 0.00971 0.00142 -0.00789 D1 D2 D3 D4 D5 1 -0.00009 -0.03024 0.02931 -0.00084 -0.03266 D6 D7 D8 D9 D10 1 0.12935 -0.06745 0.09457 0.07680 -0.09263 D11 D12 D13 D14 D15 1 0.04219 -0.12724 0.09089 0.08859 0.09121 D16 D17 D18 D19 D20 1 -0.06547 -0.06777 -0.06515 -0.08261 -0.08491 D21 D22 D23 D24 D25 1 -0.08873 0.07978 0.07748 0.07366 -0.00613 D26 D27 D28 D29 D30 1 -0.22503 0.21652 -0.00238 0.19888 0.15060 D31 D32 D33 D34 D35 1 -0.01939 -0.06768 0.02341 0.06880 -0.18958 D36 D37 D38 D39 D40 1 -0.14419 -0.00099 0.00498 0.00365 -0.00152 D41 D42 D43 D44 D45 1 0.00446 0.00313 -0.00687 -0.00090 -0.00223 D46 D47 D48 D49 1 -0.03568 -0.07152 0.03422 0.07234 RFO step: Lambda0=2.239448904D-11 Lambda=-3.13374553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045783 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R2 2.63944 0.00006 0.00000 0.00002 0.00002 2.63946 R3 2.63509 -0.00002 0.00000 -0.00002 -0.00002 2.63506 R4 2.07772 0.00001 0.00000 -0.00002 -0.00002 2.07770 R5 2.63461 0.00018 0.00000 0.00038 0.00038 2.63499 R6 2.08297 0.00000 0.00000 -0.00004 -0.00004 2.08292 R7 4.10256 0.00000 0.00000 -0.00054 -0.00054 4.10202 R8 4.58049 0.00001 0.00000 -0.00056 -0.00056 4.57993 R9 2.81512 0.00001 0.00000 0.00008 0.00008 2.81520 R10 5.34667 -0.00001 0.00000 -0.00080 -0.00080 5.34587 R11 4.83925 -0.00001 0.00000 -0.00080 -0.00080 4.83845 R12 2.08297 -0.00002 0.00000 -0.00004 -0.00004 2.08293 R13 4.10054 0.00002 0.00000 0.00055 0.00055 4.10109 R14 4.57999 0.00000 0.00000 0.00009 0.00009 4.58008 R15 2.81536 -0.00003 0.00000 -0.00014 -0.00014 2.81523 R16 5.34429 0.00001 0.00000 0.00030 0.00030 5.34459 R17 4.83705 0.00000 0.00000 0.00050 0.00050 4.83755 R18 2.06472 -0.00003 0.00000 -0.00010 -0.00010 2.06462 R19 2.66445 0.00013 0.00000 0.00034 0.00034 2.66479 R20 2.81207 0.00002 0.00000 0.00003 0.00003 2.81210 R21 2.06477 -0.00003 0.00000 -0.00013 -0.00013 2.06464 R22 2.81231 -0.00003 0.00000 -0.00007 -0.00007 2.81224 R23 2.12404 0.00000 0.00000 0.00004 0.00004 2.12408 R24 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R25 2.87632 0.00000 0.00000 -0.00004 -0.00004 2.87629 R26 4.56835 -0.00002 0.00000 -0.00234 -0.00234 4.56601 R27 2.12407 0.00001 0.00000 0.00001 0.00001 2.12408 R28 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R29 4.56461 0.00001 0.00000 0.00144 0.00144 4.56605 R30 2.66383 -0.00001 0.00000 0.00000 0.00000 2.66383 R31 2.30641 -0.00001 0.00000 0.00001 0.00001 2.30642 R32 2.66394 -0.00001 0.00000 -0.00007 -0.00007 2.66387 R33 2.30641 0.00000 0.00000 0.00001 0.00001 2.30642 A1 2.10134 0.00000 0.00000 -0.00003 -0.00003 2.10132 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10778 A3 2.06144 0.00000 0.00000 0.00005 0.00005 2.06150 A4 2.10111 0.00002 0.00000 0.00018 0.00018 2.10128 A5 2.06163 -0.00003 0.00000 -0.00010 -0.00010 2.06153 A6 2.10788 0.00000 0.00000 -0.00009 -0.00009 2.10779 A7 2.10253 0.00005 0.00000 0.00029 0.00029 2.10282 A8 2.08933 -0.00003 0.00000 -0.00023 -0.00023 2.08910 A9 2.02228 -0.00001 0.00000 -0.00015 -0.00015 2.02213 A10 2.10289 -0.00001 0.00000 -0.00003 -0.00003 2.10285 A11 2.08880 0.00002 0.00000 0.00023 0.00023 2.08902 A12 2.02210 -0.00001 0.00000 -0.00006 -0.00006 2.02204 A13 2.19889 0.00001 0.00000 -0.00004 -0.00004 2.19885 A14 2.10137 0.00002 0.00000 0.00018 0.00018 2.10155 A15 1.86737 -0.00002 0.00000 -0.00008 -0.00008 1.86728 A16 2.19878 0.00000 0.00000 0.00001 0.00001 2.19879 A17 1.86727 -0.00001 0.00000 -0.00003 -0.00003 1.86724 A18 2.10122 0.00002 0.00000 0.00023 0.00023 2.10146 A19 1.92423 0.00000 0.00000 -0.00011 -0.00011 1.92413 A20 1.87288 -0.00001 0.00000 0.00014 0.00014 1.87301 A21 1.98127 0.00002 0.00000 0.00000 0.00000 1.98127 A22 1.85508 0.00000 0.00000 -0.00003 -0.00003 1.85505 A23 1.92036 -0.00002 0.00000 -0.00006 -0.00006 1.92030 A24 1.90506 0.00000 0.00000 0.00006 0.00006 1.90512 A25 1.98119 0.00001 0.00000 0.00005 0.00005 1.98124 A26 1.92418 -0.00001 0.00000 -0.00001 -0.00001 1.92417 A27 1.87310 0.00000 0.00000 -0.00010 -0.00010 1.87300 A28 1.92036 -0.00001 0.00000 -0.00006 -0.00006 1.92030 A29 1.90513 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85492 0.00001 0.00000 0.00011 0.00011 1.85503 A31 1.90328 0.00001 0.00000 0.00003 0.00003 1.90331 A32 2.35367 -0.00001 0.00000 0.00001 0.00001 2.35368 A33 2.02623 0.00000 0.00000 -0.00004 -0.00004 2.02619 A34 1.90329 0.00000 0.00000 0.00004 0.00004 1.90333 A35 2.35375 0.00000 0.00000 -0.00004 -0.00004 2.35371 A36 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 A37 1.88342 0.00003 0.00000 0.00005 0.00005 1.88347 D1 -0.00022 0.00000 0.00000 0.00025 0.00025 0.00003 D2 2.97301 0.00000 0.00000 0.00014 0.00014 2.97315 D3 -2.97321 -0.00001 0.00000 0.00018 0.00018 -2.97303 D4 0.00001 -0.00001 0.00000 0.00007 0.00007 0.00008 D5 -0.02310 0.00000 0.00000 -0.00021 -0.00021 -0.02331 D6 2.71085 0.00000 0.00000 0.00015 0.00015 2.71100 D7 2.94925 0.00001 0.00000 -0.00014 -0.00014 2.94911 D8 -0.59999 0.00000 0.00000 0.00022 0.00022 -0.59978 D9 -2.94878 -0.00001 0.00000 -0.00010 -0.00010 -2.94887 D10 0.59943 -0.00001 0.00000 0.00021 0.00021 0.59963 D11 0.02377 -0.00001 0.00000 -0.00018 -0.00018 0.02359 D12 -2.71122 -0.00001 0.00000 0.00013 0.00013 -2.71109 D13 -0.57288 0.00001 0.00000 -0.00092 -0.00092 -0.57380 D14 -2.73638 0.00001 0.00000 -0.00087 -0.00087 -2.73724 D15 1.53373 0.00001 0.00000 -0.00094 -0.00094 1.53279 D16 2.95726 -0.00001 0.00000 -0.00073 -0.00073 2.95653 D17 0.79377 0.00000 0.00000 -0.00067 -0.00067 0.79309 D18 -1.21931 -0.00001 0.00000 -0.00075 -0.00075 -1.22006 D19 2.73843 0.00001 0.00000 -0.00105 -0.00105 2.73738 D20 -1.53158 0.00000 0.00000 -0.00107 -0.00107 -1.53264 D21 0.57485 0.00001 0.00000 -0.00090 -0.00090 0.57395 D22 -0.79258 0.00000 0.00000 -0.00071 -0.00071 -0.79329 D23 1.22060 0.00000 0.00000 -0.00072 -0.00072 1.21987 D24 -2.95616 0.00001 0.00000 -0.00055 -0.00055 -2.95672 D25 -0.00070 0.00000 0.00000 0.00033 0.00033 -0.00036 D26 -2.63791 -0.00001 0.00000 -0.00016 -0.00016 -2.63807 D27 2.63726 0.00001 0.00000 0.00050 0.00050 2.63776 D28 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D29 2.68159 0.00001 0.00000 0.00016 0.00016 2.68175 D30 -0.45740 0.00001 0.00000 0.00019 0.00019 -0.45721 D31 0.00984 0.00000 0.00000 0.00008 0.00008 0.00991 D32 -3.12915 0.00000 0.00000 0.00010 0.00010 -3.12905 D33 -0.00992 0.00000 0.00000 -0.00008 -0.00008 -0.01000 D34 3.12909 0.00000 0.00000 -0.00020 -0.00020 3.12890 D35 -2.68098 -0.00001 0.00000 -0.00047 -0.00047 -2.68146 D36 0.45803 -0.00001 0.00000 -0.00059 -0.00059 0.45744 D37 -0.00130 0.00001 0.00000 0.00122 0.00122 -0.00008 D38 2.16427 0.00000 0.00000 0.00119 0.00119 2.16546 D39 -2.08976 0.00000 0.00000 0.00130 0.00130 -2.08846 D40 -2.16699 0.00001 0.00000 0.00140 0.00140 -2.16559 D41 -0.00142 0.00000 0.00000 0.00138 0.00138 -0.00005 D42 2.02773 0.00000 0.00000 0.00149 0.00149 2.02922 D43 2.08688 0.00001 0.00000 0.00144 0.00144 2.08832 D44 -2.03074 0.00000 0.00000 0.00141 0.00141 -2.02933 D45 -0.00158 0.00001 0.00000 0.00152 0.00152 -0.00006 D46 0.01607 0.00000 0.00000 0.00013 0.00013 0.01620 D47 -3.12348 0.00000 0.00000 0.00022 0.00022 -3.12326 D48 -0.01604 0.00001 0.00000 -0.00013 -0.00013 -0.01617 D49 3.12349 0.00000 0.00000 -0.00015 -0.00015 3.12334 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002041 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.566746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219739 0.698317 -0.766658 2 1 0 -2.802273 1.254593 -1.515026 3 6 0 -2.220003 -0.698425 -0.766383 4 1 0 -2.802733 -1.254746 -1.514563 5 6 0 -1.312566 -1.355559 0.063692 6 1 0 -1.150298 -2.441395 -0.034049 7 6 0 -1.311949 1.355418 0.063119 8 1 0 -1.149394 2.441193 -0.034870 9 6 0 0.392547 -0.705387 -1.111798 10 1 0 0.062801 -1.347628 -1.931834 11 6 0 0.392434 0.704757 -1.112257 12 1 0 0.062868 1.346364 -1.932873 13 6 0 -0.953117 0.761139 1.381239 14 1 0 0.046436 1.145919 1.722189 15 1 0 -1.706701 1.130961 2.131954 16 6 0 -0.953402 -0.760926 1.381546 17 1 0 0.046022 -1.145944 1.722605 18 1 0 -1.707075 -1.130185 2.132454 19 6 0 1.494613 1.139861 -0.211953 20 6 0 1.494676 -1.139769 -0.211208 21 8 0 2.128476 0.000252 0.323386 22 8 0 1.943357 2.218869 0.140180 23 8 0 1.943476 -2.218491 0.141740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099473 0.000000 3 C 1.396743 2.171125 0.000000 4 H 2.171106 2.509339 1.099473 0.000000 5 C 2.393920 3.394771 1.394378 2.172936 0.000000 6 H 3.396794 4.310758 2.172216 2.516068 1.102235 7 C 1.394415 2.172964 2.393931 3.394771 2.710977 8 H 2.172273 2.516126 3.396839 4.310799 3.801535 9 C 2.985556 3.769746 2.635294 3.267083 2.170693 10 H 3.279256 3.892805 2.644037 2.897245 2.423596 11 C 2.634944 3.266603 2.985528 3.769695 2.921436 12 H 2.643921 2.896904 3.279232 3.892613 3.630218 13 C 2.494342 3.471487 2.889222 3.983785 2.519037 14 H 3.395623 4.313527 3.838142 4.935334 3.294676 15 H 2.975289 3.809991 3.465615 4.493325 3.258195 16 C 2.889253 3.983814 2.494350 3.471503 1.489740 17 H 3.838152 4.935344 3.395615 4.313526 2.154459 18 H 3.465703 4.493410 2.975359 3.810080 2.118067 19 C 3.781412 4.491591 4.181514 5.089020 3.766079 20 C 4.181383 5.088878 3.781778 4.492180 2.828912 21 O 4.536790 5.409751 4.537071 5.410166 3.707618 22 O 4.523915 5.117669 5.163916 6.109792 4.835641 23 O 5.163847 6.109772 4.524361 5.118462 3.369355 6 7 8 9 10 6 H 0.000000 7 C 3.801494 0.000000 8 H 4.882588 1.102240 0.000000 9 C 2.560397 2.921070 3.665831 0.000000 10 H 2.503901 3.629908 4.407159 1.092550 0.000000 11 C 3.666174 2.170205 2.559923 1.410144 2.234424 12 H 4.407315 2.423673 2.504126 2.234398 2.693993 13 C 3.506871 1.489754 2.206007 3.190100 4.056530 14 H 4.169576 2.154440 2.488975 3.402735 4.423791 15 H 4.214603 2.118086 2.592764 4.277960 5.078279 16 C 2.206049 2.519071 3.506881 2.833977 3.515021 17 H 2.489018 3.294661 4.169567 2.889292 3.660039 18 H 2.592876 3.258296 4.214622 3.887677 4.438263 19 C 4.455625 2.828237 2.952219 2.330067 3.345994 20 C 2.953219 3.765416 4.454827 1.488099 2.248116 21 O 4.103627 3.706850 4.102556 2.360324 3.342127 22 O 5.596349 3.368755 3.105669 3.538889 4.533171 23 O 3.106771 4.834956 5.595506 2.503242 2.931731 11 12 13 14 15 11 C 0.000000 12 H 1.092559 0.000000 13 C 2.833938 3.515402 0.000000 14 H 2.889363 3.660591 1.124014 0.000000 15 H 3.887535 4.438535 1.126158 1.800450 0.000000 16 C 3.190385 4.056951 1.522066 2.179856 2.170209 17 H 3.403166 4.424297 2.179857 2.291863 2.902395 18 H 4.278212 5.078669 2.170227 2.902373 2.261146 19 C 1.488174 2.248134 2.945008 2.416228 3.967668 20 C 2.330043 3.345902 3.484398 3.325627 4.571153 21 O 2.360347 3.342074 3.345775 2.757552 4.388394 22 O 2.503297 2.931732 3.471997 2.693006 4.298097 23 O 3.538873 4.533089 4.336450 4.173228 5.338874 16 17 18 19 20 16 C 0.000000 17 H 1.124014 0.000000 18 H 1.126160 1.800437 0.000000 19 C 3.484969 3.326535 4.571669 0.000000 20 C 2.945076 2.416252 3.967878 2.279629 0.000000 21 O 3.346202 2.758295 4.388857 1.409637 1.409660 22 O 4.337210 4.174436 5.339567 1.220503 3.406646 23 O 3.471818 2.692550 4.298125 3.406626 1.220506 21 22 23 21 O 0.000000 22 O 2.233852 0.000000 23 O 2.233840 4.437360 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 2.306330 -0.699072 -0.663305 2 1 0 2.914522 -1.255780 -1.390644 3 6 0 2.306877 0.697671 -0.663606 4 1 0 2.915493 1.253559 -1.391216 5 6 0 1.371148 1.355336 0.134003 6 1 0 1.212620 2.441161 0.030200 7 6 0 1.369983 -1.355641 0.134544 8 1 0 1.210720 -2.441426 0.031395 9 6 0 -0.292017 0.704995 -1.100034 10 1 0 0.066295 1.346823 -1.908326 11 6 0 -0.292185 -0.705149 -1.099898 12 1 0 0.065698 -1.347170 -1.908238 13 6 0 0.965470 -0.760731 1.439082 14 1 0 -0.045459 -1.145171 1.745085 15 1 0 1.692305 -1.130380 2.215807 16 6 0 0.966064 0.761334 1.438762 17 1 0 -0.044578 1.146692 1.744555 18 1 0 1.693136 1.130766 2.215372 19 6 0 -1.425219 -1.139654 -0.238445 20 6 0 -1.424829 1.139976 -0.238658 21 8 0 -2.077147 0.000307 0.273958 22 8 0 -1.886211 -2.218425 0.098257 23 8 0 -1.885452 2.218936 0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200979 0.8808994 0.6754615 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 424.7364051844 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= 12.518358 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390520 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276895 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411774 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373757 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374114 Diff=-0.357D-03 RMSDP= 0.115D-03. It= 7 PL= 0.509D-04 DiagD=F ESCF= -1.374324 Diff=-0.210D-03 RMSDP= 0.154D-04. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.374232 Diff= 0.922D-04 RMSDP= 0.110D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374234 Diff=-0.193D-05 RMSDP= 0.164D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374237 Diff=-0.305D-05 RMSDP= 0.419D-05. It= 11 PL= 0.731D-05 DiagD=F ESCF= -1.374236 Diff= 0.950D-06 RMSDP= 0.318D-05. 3-point extrapolation. It= 12 PL= 0.535D-05 DiagD=F ESCF= -1.374236 Diff=-0.158D-06 RMSDP= 0.908D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374236 Diff=-0.563D-07 RMSDP= 0.360D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374236 Diff= 0.116D-06 RMSDP= 0.273D-05. It= 15 PL= 0.439D-05 DiagD=F ESCF= -1.374236 Diff=-0.116D-06 RMSDP= 0.908D-05. It= 16 PL= 0.684D-06 DiagD=F ESCF= -1.374237 Diff=-0.724D-06 RMSDP= 0.133D-06. It= 17 PL= 0.385D-06 DiagD=F ESCF= -1.374237 Diff= 0.566D-06 RMSDP= 0.982D-07. Energy= -0.050503252030 NIter= 18. Dipole moment= 2.074329 -0.000468 -0.700206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009745 0.000013952 0.000013264 2 1 0.000000169 -0.000000847 0.000000057 3 6 0.000000678 -0.000003826 0.000003294 4 1 0.000000124 -0.000000836 -0.000000738 5 6 0.000015769 0.000005174 -0.000007873 6 1 0.000000651 0.000001658 0.000001395 7 6 -0.000012127 -0.000004870 -0.000011690 8 1 -0.000003378 -0.000000694 -0.000003548 9 6 -0.000012059 0.000019458 -0.000000874 10 1 0.000003085 0.000002054 -0.000002454 11 6 0.000030617 -0.000015464 0.000017302 12 1 -0.000005411 -0.000000376 0.000002410 13 6 -0.000001332 -0.000000861 0.000001386 14 1 0.000001696 -0.000001483 0.000000610 15 1 0.000000252 0.000001593 -0.000000331 16 6 -0.000005834 -0.000000621 -0.000000535 17 1 0.000001660 -0.000000548 -0.000002548 18 1 0.000000101 0.000000627 0.000000539 19 6 -0.000015543 -0.000013269 -0.000009071 20 6 -0.000003549 -0.000001278 0.000014515 21 8 0.000000138 0.000001558 -0.000007774 22 8 -0.000004525 -0.000002595 -0.000003125 23 8 -0.000000927 0.000001495 -0.000004212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030617 RMS 0.000007734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027490 RMS 0.000004459 Search for a saddle point. Step number 24 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.03984 0.00023 0.00784 0.00918 0.01038 Eigenvalues --- 0.01125 0.01239 0.01720 0.01929 0.02133 Eigenvalues --- 0.02376 0.02552 0.02630 0.02745 0.03580 Eigenvalues --- 0.03841 0.04052 0.04483 0.04691 0.04977 Eigenvalues --- 0.05805 0.06901 0.07106 0.07870 0.07908 Eigenvalues --- 0.07994 0.08193 0.08896 0.09512 0.10028 Eigenvalues --- 0.10314 0.12659 0.12740 0.13387 0.16226 Eigenvalues --- 0.17019 0.17164 0.20658 0.24097 0.27100 Eigenvalues --- 0.27705 0.28444 0.29471 0.31820 0.32013 Eigenvalues --- 0.32126 0.32327 0.34003 0.35019 0.36427 Eigenvalues --- 0.36445 0.36574 0.37463 0.40460 0.45134 Eigenvalues --- 0.45785 0.52940 0.55939 0.74017 0.75843 Eigenvalues --- 0.90015 1.24510 1.263051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00151 0.07535 -0.09431 0.00121 -0.10421 R6 R7 R8 R9 R10 1 -0.01551 0.41659 0.16966 -0.01120 0.18556 R11 R12 R13 R14 R15 1 0.23437 -0.01166 0.40383 0.18283 -0.00734 R16 R17 R18 R19 R20 1 0.15267 0.22495 -0.03393 -0.10089 0.03332 R21 R22 R23 R24 R25 1 -0.02261 0.03498 -0.00066 0.00043 0.00348 R26 R27 R28 R29 R30 1 0.00860 0.00023 0.00025 0.02572 0.00939 R31 R32 R33 A1 A2 1 -0.00102 0.00744 -0.00102 -0.02950 0.02261 A3 A4 A5 A6 A7 1 0.00195 -0.03113 0.01313 0.01362 -0.00268 A8 A9 A10 A11 A12 1 0.04079 0.02022 0.02701 0.03922 -0.00819 A13 A14 A15 A16 A17 1 0.06022 0.02950 0.01746 0.05898 0.01275 A18 A19 A20 A21 A22 1 0.03344 -0.00499 -0.00716 0.00630 0.00369 A23 A24 A25 A26 A27 1 0.00463 -0.00291 0.00174 0.00439 -0.00572 A28 A29 A30 A31 A32 1 -0.00141 0.00231 -0.00164 -0.00970 0.00642 A33 A34 A35 A36 A37 1 0.00337 -0.01135 0.01026 0.00118 -0.00849 D1 D2 D3 D4 D5 1 -0.00088 -0.02851 0.02965 0.00202 -0.03219 D6 D7 D8 D9 D10 1 0.12883 -0.06810 0.09292 0.07485 -0.09365 D11 D12 D13 D14 D15 1 0.04261 -0.12589 0.08937 0.08655 0.08939 D16 D17 D18 D19 D20 1 -0.06612 -0.06894 -0.06609 -0.08310 -0.08530 D21 D22 D23 D24 D25 1 -0.08999 0.07807 0.07586 0.07118 -0.00478 D26 D27 D28 D29 D30 1 -0.22316 0.21686 -0.00153 0.19729 0.15050 D31 D32 D33 D34 D35 1 -0.02040 -0.06718 0.02298 0.06702 -0.19008 D36 D37 D38 D39 D40 1 -0.14603 0.00115 0.00711 0.00567 -0.00049 D41 D42 D43 D44 D45 1 0.00547 0.00403 -0.00588 0.00007 -0.00137 D46 D47 D48 D49 1 -0.03589 -0.07066 0.03495 0.07190 RFO step: Lambda0=1.976449213D-11 Lambda=-5.05322685D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106602 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00000 0.00000 0.00001 0.00001 2.07772 R2 2.63946 0.00000 0.00000 0.00001 0.00001 2.63948 R3 2.63506 -0.00002 0.00000 -0.00020 -0.00020 2.63486 R4 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R5 2.63499 0.00000 0.00000 -0.00024 -0.00024 2.63476 R6 2.08292 0.00000 0.00000 0.00002 0.00002 2.08294 R7 4.10202 0.00000 0.00000 -0.00090 -0.00090 4.10112 R8 4.57993 0.00000 0.00000 -0.00050 -0.00050 4.57943 R9 2.81520 0.00000 0.00000 0.00001 0.00001 2.81521 R10 5.34587 -0.00001 0.00000 -0.00097 -0.00097 5.34490 R11 4.83845 0.00000 0.00000 -0.00110 -0.00110 4.83735 R12 2.08293 0.00000 0.00000 0.00003 0.00003 2.08296 R13 4.10109 0.00001 0.00000 0.00094 0.00094 4.10203 R14 4.58008 -0.00001 0.00000 0.00081 0.00081 4.58089 R15 2.81523 0.00000 0.00000 0.00007 0.00007 2.81529 R16 5.34459 0.00000 0.00000 0.00069 0.00069 5.34529 R17 4.83755 0.00000 0.00000 0.00138 0.00138 4.83893 R18 2.06462 0.00000 0.00000 0.00013 0.00013 2.06475 R19 2.66479 -0.00002 0.00000 -0.00056 -0.00056 2.66423 R20 2.81210 0.00000 0.00000 0.00010 0.00010 2.81220 R21 2.06464 0.00000 0.00000 0.00006 0.00006 2.06470 R22 2.81224 -0.00003 0.00000 -0.00009 -0.00009 2.81215 R23 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R24 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12812 R25 2.87629 0.00000 0.00000 0.00003 0.00003 2.87631 R26 4.56601 0.00000 0.00000 -0.00302 -0.00302 4.56299 R27 2.12408 0.00000 0.00000 -0.00004 -0.00004 2.12404 R28 2.12813 0.00000 0.00000 0.00002 0.00002 2.12816 R29 4.56605 0.00000 0.00000 0.00383 0.00383 4.56988 R30 2.66383 0.00000 0.00000 0.00006 0.00006 2.66388 R31 2.30642 0.00000 0.00000 -0.00001 -0.00001 2.30641 R32 2.66387 -0.00001 0.00000 0.00002 0.00002 2.66389 R33 2.30642 0.00000 0.00000 -0.00002 -0.00002 2.30641 A1 2.10132 0.00000 0.00000 -0.00011 -0.00011 2.10120 A2 2.10778 0.00000 0.00000 -0.00006 -0.00006 2.10772 A3 2.06150 0.00000 0.00000 0.00016 0.00016 2.06165 A4 2.10128 0.00000 0.00000 -0.00004 -0.00004 2.10124 A5 2.06153 0.00000 0.00000 -0.00013 -0.00013 2.06139 A6 2.10779 0.00000 0.00000 0.00018 0.00018 2.10798 A7 2.10282 0.00000 0.00000 0.00013 0.00013 2.10296 A8 2.08910 0.00000 0.00000 -0.00027 -0.00027 2.08883 A9 2.02213 0.00000 0.00000 -0.00009 -0.00009 2.02204 A10 2.10285 -0.00001 0.00000 -0.00036 -0.00036 2.10249 A11 2.08902 0.00000 0.00000 0.00025 0.00025 2.08927 A12 2.02204 0.00000 0.00000 0.00028 0.00028 2.02232 A13 2.19885 0.00000 0.00000 -0.00005 -0.00005 2.19880 A14 2.10155 0.00000 0.00000 -0.00017 -0.00017 2.10138 A15 1.86728 0.00000 0.00000 0.00005 0.00005 1.86733 A16 2.19879 0.00000 0.00000 0.00005 0.00005 2.19884 A17 1.86724 0.00001 0.00000 0.00011 0.00011 1.86735 A18 2.10146 0.00000 0.00000 -0.00005 -0.00005 2.10141 A19 1.92413 0.00000 0.00000 0.00011 0.00011 1.92423 A20 1.87301 0.00000 0.00000 0.00012 0.00012 1.87313 A21 1.98127 0.00000 0.00000 -0.00010 -0.00010 1.98117 A22 1.85505 0.00000 0.00000 -0.00018 -0.00018 1.85487 A23 1.92030 0.00000 0.00000 -0.00006 -0.00006 1.92024 A24 1.90512 0.00000 0.00000 0.00011 0.00011 1.90523 A25 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A26 1.92417 0.00000 0.00000 0.00004 0.00004 1.92421 A27 1.87300 0.00000 0.00000 -0.00017 -0.00017 1.87283 A28 1.92030 0.00000 0.00000 0.00011 0.00011 1.92041 A29 1.90514 0.00000 0.00000 -0.00011 -0.00011 1.90503 A30 1.85503 0.00000 0.00000 0.00010 0.00010 1.85513 A31 1.90331 0.00001 0.00000 -0.00001 -0.00001 1.90330 A32 2.35368 -0.00001 0.00000 -0.00004 -0.00004 2.35365 A33 2.02619 0.00000 0.00000 0.00005 0.00005 2.02624 A34 1.90333 -0.00001 0.00000 -0.00005 -0.00005 1.90328 A35 2.35371 0.00000 0.00000 -0.00004 -0.00004 2.35367 A36 2.02614 0.00001 0.00000 0.00009 0.00009 2.02623 A37 1.88347 0.00000 0.00000 -0.00011 -0.00011 1.88336 D1 0.00003 0.00000 0.00000 0.00030 0.00030 0.00033 D2 2.97315 0.00000 0.00000 0.00040 0.00040 2.97355 D3 -2.97303 0.00000 0.00000 0.00042 0.00041 -2.97262 D4 0.00008 0.00000 0.00000 0.00052 0.00052 0.00060 D5 -0.02331 0.00000 0.00000 -0.00021 -0.00021 -0.02351 D6 2.71100 0.00000 0.00000 0.00034 0.00034 2.71134 D7 2.94911 0.00000 0.00000 -0.00033 -0.00033 2.94878 D8 -0.59978 0.00000 0.00000 0.00022 0.00022 -0.59956 D9 -2.94887 0.00000 0.00000 -0.00030 -0.00030 -2.94917 D10 0.59963 0.00000 0.00000 0.00036 0.00036 0.59999 D11 0.02359 0.00000 0.00000 -0.00022 -0.00022 0.02337 D12 -2.71109 0.00000 0.00000 0.00044 0.00044 -2.71065 D13 -0.57380 0.00000 0.00000 -0.00207 -0.00207 -0.57588 D14 -2.73724 0.00000 0.00000 -0.00226 -0.00226 -2.73951 D15 1.53279 0.00000 0.00000 -0.00231 -0.00231 1.53048 D16 2.95653 0.00000 0.00000 -0.00150 -0.00150 2.95503 D17 0.79309 0.00000 0.00000 -0.00169 -0.00169 0.79141 D18 -1.22006 0.00000 0.00000 -0.00174 -0.00174 -1.22179 D19 2.73738 0.00000 0.00000 -0.00204 -0.00204 2.73534 D20 -1.53264 0.00000 0.00000 -0.00213 -0.00213 -1.53478 D21 0.57395 0.00000 0.00000 -0.00197 -0.00197 0.57198 D22 -0.79329 0.00000 0.00000 -0.00166 -0.00166 -0.79495 D23 1.21987 0.00000 0.00000 -0.00176 -0.00176 1.21812 D24 -2.95672 0.00000 0.00000 -0.00160 -0.00160 -2.95831 D25 -0.00036 0.00000 0.00000 0.00089 0.00089 0.00053 D26 -2.63807 0.00000 0.00000 0.00067 0.00067 -2.63740 D27 2.63776 0.00000 0.00000 0.00051 0.00051 2.63827 D28 0.00005 0.00000 0.00000 0.00029 0.00029 0.00034 D29 2.68175 0.00000 0.00000 -0.00062 -0.00062 2.68113 D30 -0.45721 0.00000 0.00000 -0.00052 -0.00052 -0.45774 D31 0.00991 0.00000 0.00000 -0.00029 -0.00029 0.00962 D32 -3.12905 0.00000 0.00000 -0.00020 -0.00020 -3.12925 D33 -0.01000 0.00000 0.00000 -0.00020 -0.00020 -0.01020 D34 3.12890 0.00000 0.00000 -0.00023 -0.00023 3.12866 D35 -2.68146 0.00000 0.00000 -0.00043 -0.00043 -2.68189 D36 0.45744 0.00000 0.00000 -0.00046 -0.00046 0.45698 D37 -0.00008 0.00000 0.00000 0.00267 0.00267 0.00258 D38 2.16546 0.00000 0.00000 0.00282 0.00282 2.16828 D39 -2.08846 0.00000 0.00000 0.00294 0.00294 -2.08552 D40 -2.16559 0.00000 0.00000 0.00264 0.00264 -2.16295 D41 -0.00005 0.00000 0.00000 0.00279 0.00279 0.00275 D42 2.02922 0.00000 0.00000 0.00291 0.00291 2.03213 D43 2.08832 0.00000 0.00000 0.00283 0.00283 2.09115 D44 -2.02933 0.00000 0.00000 0.00298 0.00298 -2.02634 D45 -0.00006 0.00000 0.00000 0.00310 0.00310 0.00304 D46 0.01620 0.00000 0.00000 0.00001 0.00001 0.01622 D47 -3.12326 0.00000 0.00000 0.00004 0.00004 -3.12322 D48 -0.01617 0.00000 0.00000 0.00017 0.00017 -0.01600 D49 3.12334 0.00000 0.00000 0.00010 0.00010 3.12344 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004663 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-2.527841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219876 0.698156 -0.766237 2 1 0 -2.802770 1.254466 -1.514309 3 6 0 -2.219620 -0.698594 -0.766624 4 1 0 -2.802047 -1.254739 -1.515171 5 6 0 -1.312166 -1.355564 0.063351 6 1 0 -1.149473 -2.441338 -0.034469 7 6 0 -1.312254 1.355345 0.063476 8 1 0 -1.150289 2.441213 -0.034660 9 6 0 0.392570 -0.705138 -1.111665 10 1 0 0.063250 -1.347563 -1.931819 11 6 0 0.392409 0.704712 -1.112428 12 1 0 0.062529 1.346192 -1.933059 13 6 0 -0.952328 0.760890 1.381258 14 1 0 0.048084 1.144585 1.720936 15 1 0 -1.704404 1.131658 2.133012 16 6 0 -0.954205 -0.761188 1.381657 17 1 0 0.044234 -1.147334 1.724251 18 1 0 -1.709543 -1.129500 2.131375 19 6 0 1.494627 1.140195 -0.212437 20 6 0 1.494603 -1.139378 -0.210803 21 8 0 2.128543 0.000789 0.323346 22 8 0 1.943385 2.219376 0.139139 23 8 0 1.943199 -2.218055 0.142513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099481 0.000000 3 C 1.396750 2.171070 0.000000 4 H 2.171088 2.509205 1.099473 0.000000 5 C 2.393725 3.394580 1.394253 2.172935 0.000000 6 H 3.396715 4.310718 2.172193 2.516247 1.102245 7 C 1.394310 2.172837 2.393961 3.394724 2.710909 8 H 2.171974 2.515635 3.396708 4.310484 3.801490 9 C 2.985537 3.769930 2.634887 3.266566 2.170217 10 H 3.279667 3.893449 2.643924 2.896919 2.423332 11 C 2.635133 3.266942 2.985221 3.769111 2.921090 12 H 2.644011 2.897189 3.278708 3.891692 3.629728 13 C 2.494464 3.471608 2.889554 3.984159 2.519075 14 H 3.395434 4.313496 3.837674 4.934814 3.293722 15 H 2.976454 3.811094 3.467443 4.495437 3.259389 16 C 2.888781 3.983299 2.494053 3.471272 1.489748 17 H 3.838562 4.935822 3.395711 4.313549 2.154476 18 H 3.463657 4.491041 2.973929 3.808746 2.117955 19 C 3.781485 4.491720 4.181376 5.088638 3.766027 20 C 4.181196 5.088913 3.781360 4.491758 2.828400 21 O 4.536768 5.409855 4.536926 5.409919 3.707529 22 O 4.523999 5.117708 5.163871 6.109447 4.835757 23 O 5.163459 6.109639 4.523754 5.117935 3.368614 6 7 8 9 10 6 H 0.000000 7 C 3.801433 0.000000 8 H 4.882551 1.102257 0.000000 9 C 2.559813 2.921125 3.666044 0.000000 10 H 2.503394 3.630280 4.407575 1.092618 0.000000 11 C 3.665655 2.170702 2.560652 1.409850 2.234185 12 H 4.406697 2.424100 2.504779 2.234182 2.693756 13 C 3.506767 1.489790 2.206241 3.189460 4.056286 14 H 4.168264 2.154556 2.489871 3.400555 4.421951 15 H 4.215711 2.118206 2.592446 4.277739 5.078778 16 C 2.206002 2.519030 3.507103 2.834360 3.515419 17 H 2.488469 3.295699 4.171129 2.891245 3.661598 18 H 2.593352 3.257069 4.213604 3.887965 4.438456 19 C 4.455370 2.828603 2.952936 2.329892 3.345753 20 C 2.952514 3.765278 4.455010 1.488152 2.248113 21 O 4.103341 3.706945 4.102996 2.360338 3.342045 22 O 5.596264 3.369192 3.106484 3.538689 4.532861 23 O 3.105769 4.834605 5.595519 2.503264 2.931692 11 12 13 14 15 11 C 0.000000 12 H 1.092590 0.000000 13 C 2.833715 3.515282 0.000000 14 H 2.887905 3.659581 1.124022 0.000000 15 H 3.887388 4.438582 1.126153 1.800330 0.000000 16 C 3.191033 4.057356 1.522079 2.179831 2.170299 17 H 3.405590 4.426502 2.179930 2.291924 2.901486 18 H 4.278410 5.078278 2.170167 2.903304 2.261165 19 C 1.488125 2.248084 2.944711 2.414629 3.966736 20 C 2.329899 3.345903 3.483267 3.322727 4.569980 21 O 2.360321 3.342139 3.344951 2.754965 4.386939 22 O 2.503229 2.931566 3.472059 2.692475 4.297095 23 O 3.538699 4.533076 4.335052 4.170158 5.337384 16 17 18 19 20 16 C 0.000000 17 H 1.123992 0.000000 18 H 1.126173 1.800500 0.000000 19 C 3.486140 3.329743 4.572928 0.000000 20 C 2.945440 2.418278 3.968935 2.279574 0.000000 21 O 3.347233 2.761352 4.390606 1.409667 1.409672 22 O 4.338622 4.177809 5.341147 1.220500 3.406625 23 O 3.471727 2.693401 4.299191 3.406618 1.220497 21 22 23 21 O 0.000000 22 O 2.233907 0.000000 23 O 2.233902 4.437432 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 2.306045 -0.700274 -0.662731 2 1 0 2.914249 -1.257630 -1.389573 3 6 0 2.306826 0.696475 -0.664277 4 1 0 2.915395 1.251573 -1.392529 5 6 0 1.371478 1.354788 0.133024 6 1 0 1.213090 2.440593 0.028699 7 6 0 1.369574 -1.356120 0.135386 8 1 0 1.210333 -2.441956 0.032560 9 6 0 -0.291746 0.704564 -1.100158 10 1 0 0.066429 1.346061 -1.908865 11 6 0 -0.292592 -0.705286 -1.099752 12 1 0 0.065219 -1.347695 -1.907859 13 6 0 0.964375 -0.760293 1.439333 14 1 0 -0.047549 -1.142994 1.744252 15 1 0 1.689521 -1.130952 2.217147 16 6 0 0.967352 0.761784 1.438542 17 1 0 -0.042136 1.148923 1.745811 18 1 0 1.696372 1.130200 2.213827 19 6 0 -1.425826 -1.139229 -0.238365 20 6 0 -1.424189 1.140345 -0.238610 21 8 0 -2.077196 0.001078 0.274059 22 8 0 -1.887356 -2.217794 0.098246 23 8 0 -1.884035 2.219636 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200998 0.8809404 0.6754929 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 424.7414267881 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= 12.518180 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390502 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276869 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411766 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373745 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.374104 Diff=-0.359D-03 RMSDP= 0.116D-03. It= 7 PL= 0.519D-04 DiagD=F ESCF= -1.374317 Diff=-0.212D-03 RMSDP= 0.159D-04. It= 8 PL= 0.232D-04 DiagD=F ESCF= -1.374224 Diff= 0.928D-04 RMSDP= 0.115D-04. It= 9 PL= 0.173D-04 DiagD=F ESCF= -1.374226 Diff=-0.209D-05 RMSDP= 0.174D-04. It= 10 PL= 0.829D-05 DiagD=F ESCF= -1.374230 Diff=-0.339D-05 RMSDP= 0.431D-05. 4-point extrapolation. It= 11 PL= 0.760D-05 DiagD=F ESCF= -1.374228 Diff= 0.110D-05 RMSDP= 0.327D-05. It= 12 PL= 0.915D-05 DiagD=F ESCF= -1.374229 Diff=-0.133D-06 RMSDP= 0.228D-04. It= 13 PL= 0.914D-05 DiagD=F ESCF= -1.374233 Diff=-0.447D-05 RMSDP= 0.358D-05. It= 14 PL= 0.439D-05 DiagD=F ESCF= -1.374229 Diff= 0.448D-05 RMSDP= 0.272D-05. 3-point extrapolation. It= 15 PL= 0.406D-05 DiagD=F ESCF= -1.374229 Diff=-0.115D-06 RMSDP= 0.899D-05. It= 16 PL= 0.192D-04 DiagD=F ESCF= -1.374229 Diff=-0.307D-07 RMSDP= 0.300D-05. It= 17 PL= 0.425D-05 DiagD=F ESCF= -1.374229 Diff= 0.650D-07 RMSDP= 0.228D-05. It= 18 PL= 0.353D-05 DiagD=F ESCF= -1.374229 Diff=-0.810D-07 RMSDP= 0.823D-05. It= 19 PL= 0.694D-06 DiagD=F ESCF= -1.374229 Diff=-0.582D-06 RMSDP= 0.258D-06. It= 20 PL= 0.373D-06 DiagD=F ESCF= -1.374229 Diff= 0.474D-06 RMSDP= 0.199D-06. It= 21 PL= 0.202D-06 DiagD=F ESCF= -1.374229 Diff=-0.678D-09 RMSDP= 0.242D-06. It= 22 PL= 0.194D-06 DiagD=F ESCF= -1.374229 Diff=-0.733D-09 RMSDP= 0.881D-07. Energy= -0.050502967677 NIter= 23. Dipole moment= 2.073772 -0.001109 -0.700344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032446 0.000041001 -0.000039491 2 1 0.000000114 0.000001819 -0.000004544 3 6 -0.000085983 0.000022427 -0.000059163 4 1 0.000003736 -0.000005189 -0.000001893 5 6 0.000024025 -0.000106453 0.000094825 6 1 -0.000002752 -0.000000589 -0.000002817 7 6 -0.000007398 0.000026280 0.000051153 8 1 0.000026831 -0.000015617 0.000025415 9 6 0.000031893 -0.000251357 -0.000056447 10 1 0.000001629 0.000010064 0.000026807 11 6 0.000032899 0.000241804 -0.000057922 12 1 -0.000012821 -0.000001853 0.000027417 13 6 -0.000005466 0.000012986 -0.000029266 14 1 -0.000007002 0.000009350 0.000000921 15 1 -0.000010135 -0.000009725 -0.000009904 16 6 0.000003836 0.000014751 0.000013552 17 1 0.000019135 0.000011115 -0.000018954 18 1 0.000010502 -0.000007738 0.000004275 19 6 0.000010996 0.000013903 0.000016350 20 6 0.000008441 0.000002255 0.000034946 21 8 -0.000020113 -0.000010056 -0.000020369 22 8 0.000007656 -0.000002848 0.000003340 23 8 0.000002422 0.000003674 0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251357 RMS 0.000051007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232537 RMS 0.000028635 Search for a saddle point. Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.04000 -0.00163 0.00498 0.00938 0.01010 Eigenvalues --- 0.01058 0.01249 0.01708 0.01908 0.02137 Eigenvalues --- 0.02326 0.02547 0.02564 0.02797 0.03614 Eigenvalues --- 0.03831 0.04049 0.04479 0.04675 0.04974 Eigenvalues --- 0.05724 0.06925 0.07102 0.07859 0.07908 Eigenvalues --- 0.07995 0.08185 0.08874 0.09478 0.10048 Eigenvalues --- 0.10333 0.12661 0.12735 0.13385 0.16223 Eigenvalues --- 0.17025 0.17165 0.20655 0.24101 0.27437 Eigenvalues --- 0.27754 0.28935 0.29522 0.31826 0.32072 Eigenvalues --- 0.32246 0.32336 0.34044 0.35317 0.36435 Eigenvalues --- 0.36459 0.36596 0.37494 0.40471 0.45129 Eigenvalues --- 0.45821 0.53241 0.56117 0.74106 0.75844 Eigenvalues --- 0.90022 1.24510 1.262921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00156 0.07532 -0.09595 0.00118 -0.10948 R6 R7 R8 R9 R10 1 -0.01549 0.41675 0.16908 -0.01058 0.18460 R11 R12 R13 R14 R15 1 0.24011 -0.01054 0.40179 0.18864 -0.00582 R16 R17 R18 R19 R20 1 0.14524 0.22728 -0.03125 -0.11502 0.03309 R21 R22 R23 R24 R25 1 -0.02092 0.03761 -0.00073 0.00037 0.00364 R26 R27 R28 R29 R30 1 0.00562 0.00010 0.00019 0.02350 0.00988 R31 R32 R33 A1 A2 1 -0.00110 0.00932 -0.00094 -0.03055 0.02154 A3 A4 A5 A6 A7 1 0.00380 -0.03176 0.01175 0.01638 0.00082 A8 A9 A10 A11 A12 1 0.04249 0.01514 0.02140 0.03875 -0.00281 A13 A14 A15 A16 A17 1 0.06000 0.02714 0.01977 0.05863 0.01438 A18 A19 A20 A21 A22 1 0.03087 -0.00254 -0.00772 0.00402 0.00358 A23 A24 A25 A26 A27 1 0.00414 -0.00179 0.00276 0.00214 -0.00508 A28 A29 A30 A31 A32 1 -0.00018 0.00123 -0.00125 -0.01040 0.00546 A33 A34 A35 A36 A37 1 0.00503 -0.01158 0.01063 0.00105 -0.01151 D1 D2 D3 D4 D5 1 -0.00107 -0.02346 0.03128 0.00888 -0.03400 D6 D7 D8 D9 D10 1 0.12648 -0.07173 0.08876 0.06926 -0.09816 D11 D12 D13 D14 D15 1 0.04193 -0.12550 0.08828 0.08483 0.08803 D16 D17 D18 D19 D20 1 -0.06800 -0.07146 -0.06826 -0.08545 -0.08682 D21 D22 D23 D24 D25 1 -0.09190 0.07284 0.07148 0.06639 -0.00651 D26 D27 D28 D29 D30 1 -0.22179 0.21382 -0.00147 0.19681 0.15026 D31 D32 D33 D34 D35 1 -0.02028 -0.06682 0.02275 0.06484 -0.18807 D36 D37 D38 D39 D40 1 -0.14598 0.00401 0.00872 0.00781 0.00120 D41 D42 D43 D44 D45 1 0.00591 0.00500 -0.00443 0.00028 -0.00063 D46 D47 D48 D49 1 -0.03564 -0.06886 0.03472 0.07149 RFO step: Lambda0=5.369032441D-10 Lambda=-1.63076133D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.03696267 RMS(Int)= 0.00063800 Iteration 2 RMS(Cart)= 0.00080179 RMS(Int)= 0.00010243 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00010243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 0.00000 0.00000 0.00026 0.00026 2.07798 R2 2.63948 0.00006 0.00000 0.00161 0.00172 2.64120 R3 2.63486 0.00005 0.00000 -0.00330 -0.00325 2.63162 R4 2.07770 0.00000 0.00000 -0.00015 -0.00015 2.07755 R5 2.63476 0.00013 0.00000 0.00808 0.00814 2.64290 R6 2.08294 0.00000 0.00000 -0.00040 -0.00042 2.08252 R7 4.10112 0.00002 0.00000 -0.03594 -0.03616 4.06496 R8 4.57943 0.00001 0.00000 0.00916 0.00931 4.58874 R9 2.81521 0.00001 0.00000 0.00083 0.00082 2.81603 R10 5.34490 0.00002 0.00000 -0.02554 -0.02547 5.31943 R11 4.83735 -0.00001 0.00000 -0.04073 -0.04070 4.79665 R12 2.08296 -0.00001 0.00000 -0.00019 -0.00019 2.08278 R13 4.10203 0.00002 0.00000 0.03994 0.03983 4.14186 R14 4.58089 0.00002 0.00000 0.00571 0.00575 4.58664 R15 2.81529 -0.00003 0.00000 -0.00350 -0.00355 2.81174 R16 5.34529 0.00002 0.00000 0.00922 0.00928 5.35456 R17 4.83893 -0.00001 0.00000 0.03629 0.03629 4.87522 R18 2.06475 -0.00003 0.00000 -0.00177 -0.00184 2.06291 R19 2.66423 0.00023 0.00000 0.02031 0.02034 2.68457 R20 2.81220 -0.00001 0.00000 0.00298 0.00294 2.81514 R21 2.06470 -0.00002 0.00000 -0.00289 -0.00291 2.06179 R22 2.81215 0.00000 0.00000 -0.00566 -0.00566 2.80648 R23 2.12409 0.00000 0.00000 0.00190 0.00191 2.12601 R24 2.12812 0.00000 0.00000 -0.00135 -0.00135 2.12677 R25 2.87631 0.00001 0.00000 -0.00042 -0.00050 2.87581 R26 4.56299 0.00000 0.00000 -0.08576 -0.08571 4.47728 R27 2.12404 0.00000 0.00000 0.00064 0.00063 2.12466 R28 2.12816 0.00000 0.00000 -0.00047 -0.00047 2.12769 R29 4.56988 -0.00001 0.00000 -0.04600 -0.04605 4.52383 R30 2.66388 0.00001 0.00000 0.00115 0.00110 2.66499 R31 2.30641 0.00000 0.00000 0.00015 0.00015 2.30656 R32 2.66389 0.00000 0.00000 -0.00302 -0.00308 2.66082 R33 2.30641 0.00000 0.00000 -0.00020 -0.00020 2.30620 A1 2.10120 0.00001 0.00000 0.00031 0.00034 2.10154 A2 2.10772 0.00001 0.00000 0.00191 0.00194 2.10966 A3 2.06165 -0.00001 0.00000 -0.00187 -0.00194 2.05972 A4 2.10124 0.00001 0.00000 0.00028 0.00029 2.10153 A5 2.06139 -0.00001 0.00000 0.00148 0.00141 2.06281 A6 2.10798 0.00000 0.00000 -0.00274 -0.00272 2.10526 A7 2.10296 0.00001 0.00000 -0.00738 -0.00731 2.09564 A8 2.08883 -0.00002 0.00000 -0.00818 -0.00840 2.08043 A9 2.02204 0.00001 0.00000 0.00861 0.00858 2.03062 A10 2.10249 0.00003 0.00000 0.01226 0.01233 2.11483 A11 2.08927 0.00000 0.00000 0.00872 0.00847 2.09774 A12 2.02232 -0.00003 0.00000 -0.01278 -0.01286 2.00946 A13 2.19880 0.00002 0.00000 -0.00739 -0.00764 2.19115 A14 2.10138 0.00001 0.00000 -0.00388 -0.00419 2.09719 A15 1.86733 -0.00002 0.00000 -0.00570 -0.00577 1.86157 A16 2.19884 0.00002 0.00000 0.00679 0.00638 2.20522 A17 1.86735 -0.00003 0.00000 0.00066 0.00055 1.86790 A18 2.10141 0.00001 0.00000 0.01238 0.01205 2.11346 A19 1.92423 -0.00001 0.00000 -0.01389 -0.01381 1.91042 A20 1.87313 -0.00001 0.00000 0.00866 0.00872 1.88185 A21 1.98117 0.00003 0.00000 0.00490 0.00463 1.98580 A22 1.85487 0.00001 0.00000 0.00247 0.00248 1.85735 A23 1.92024 -0.00001 0.00000 -0.00152 -0.00139 1.91885 A24 1.90523 -0.00001 0.00000 -0.00035 -0.00040 1.90484 A25 1.98127 0.00001 0.00000 -0.00324 -0.00353 1.97774 A26 1.92421 0.00000 0.00000 0.00280 0.00289 1.92709 A27 1.87283 0.00000 0.00000 -0.00281 -0.00272 1.87011 A28 1.92041 -0.00001 0.00000 -0.00366 -0.00352 1.91688 A29 1.90503 0.00000 0.00000 0.00347 0.00349 1.90852 A30 1.85513 0.00000 0.00000 0.00401 0.00397 1.85910 A31 1.90330 0.00000 0.00000 -0.00050 -0.00047 1.90282 A32 2.35365 0.00001 0.00000 0.00378 0.00376 2.35741 A33 2.02624 -0.00001 0.00000 -0.00328 -0.00330 2.02294 A34 1.90328 0.00000 0.00000 0.00084 0.00085 1.90413 A35 2.35367 0.00000 0.00000 -0.00048 -0.00049 2.35318 A36 2.02623 -0.00001 0.00000 -0.00036 -0.00037 2.02586 A37 1.88336 0.00006 0.00000 0.00480 0.00473 1.88810 D1 0.00033 0.00000 0.00000 0.00346 0.00346 0.00378 D2 2.97355 0.00000 0.00000 -0.00332 -0.00339 2.97015 D3 -2.97262 -0.00001 0.00000 0.00094 0.00100 -2.97162 D4 0.00060 -0.00001 0.00000 -0.00584 -0.00585 -0.00525 D5 -0.02351 0.00001 0.00000 -0.00428 -0.00442 -0.02793 D6 2.71134 0.00000 0.00000 0.01583 0.01590 2.72724 D7 2.94878 0.00002 0.00000 -0.00192 -0.00211 2.94666 D8 -0.59956 0.00001 0.00000 0.01820 0.01821 -0.58135 D9 -2.94917 0.00000 0.00000 -0.00331 -0.00317 -2.95235 D10 0.59999 -0.00001 0.00000 0.01419 0.01420 0.61419 D11 0.02337 0.00000 0.00000 -0.00982 -0.00973 0.01364 D12 -2.71065 -0.00001 0.00000 0.00769 0.00764 -2.70301 D13 -0.57588 0.00001 0.00000 -0.03560 -0.03553 -0.61141 D14 -2.73951 0.00002 0.00000 -0.03055 -0.03052 -2.77002 D15 1.53048 0.00001 0.00000 -0.03520 -0.03521 1.49527 D16 2.95503 0.00000 0.00000 -0.01547 -0.01537 2.93967 D17 0.79141 0.00001 0.00000 -0.01042 -0.01036 0.78105 D18 -1.22179 0.00001 0.00000 -0.01507 -0.01505 -1.23684 D19 2.73534 0.00001 0.00000 -0.04788 -0.04788 2.68746 D20 -1.53478 0.00001 0.00000 -0.04736 -0.04735 -1.58213 D21 0.57198 0.00001 0.00000 -0.03877 -0.03882 0.53315 D22 -0.79495 0.00002 0.00000 -0.02327 -0.02337 -0.81832 D23 1.21812 0.00001 0.00000 -0.02274 -0.02284 1.19528 D24 -2.95831 0.00001 0.00000 -0.01415 -0.01431 -2.97262 D25 0.00053 0.00001 0.00000 0.09689 0.09681 0.09734 D26 -2.63740 -0.00001 0.00000 0.05369 0.05354 -2.58386 D27 2.63827 0.00002 0.00000 0.06181 0.06186 2.70013 D28 0.00034 0.00001 0.00000 0.01861 0.01859 0.01893 D29 2.68113 0.00001 0.00000 -0.05330 -0.05320 2.62793 D30 -0.45774 0.00001 0.00000 -0.05074 -0.05067 -0.50841 D31 0.00962 -0.00001 0.00000 -0.01940 -0.01936 -0.00974 D32 -3.12925 -0.00001 0.00000 -0.01684 -0.01683 3.13711 D33 -0.01020 0.00000 0.00000 -0.01205 -0.01203 -0.02224 D34 3.12866 0.00000 0.00000 -0.01673 -0.01668 3.11199 D35 -2.68189 -0.00002 0.00000 -0.05067 -0.05083 -2.73272 D36 0.45698 -0.00001 0.00000 -0.05536 -0.05547 0.40151 D37 0.00258 -0.00001 0.00000 0.04751 0.04752 0.05010 D38 2.16828 -0.00001 0.00000 0.04598 0.04602 2.21430 D39 -2.08552 -0.00001 0.00000 0.05076 0.05082 -2.03470 D40 -2.16295 0.00000 0.00000 0.06335 0.06334 -2.09960 D41 0.00275 0.00000 0.00000 0.06181 0.06185 0.06459 D42 2.03213 0.00000 0.00000 0.06659 0.06664 2.09878 D43 2.09115 0.00000 0.00000 0.06143 0.06137 2.15252 D44 -2.02634 0.00000 0.00000 0.05990 0.05987 -1.96647 D45 0.00304 0.00000 0.00000 0.06467 0.06467 0.06771 D46 0.01622 0.00000 0.00000 -0.00009 -0.00010 0.01612 D47 -3.12322 -0.00001 0.00000 0.00360 0.00353 -3.11969 D48 -0.01600 0.00001 0.00000 0.01173 0.01181 -0.00419 D49 3.12344 0.00001 0.00000 0.00971 0.00981 3.13325 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.175393 0.001800 NO RMS Displacement 0.036900 0.001200 NO Predicted change in Energy=-7.869944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227742 0.709277 -0.758159 2 1 0 -2.813910 1.274111 -1.497437 3 6 0 -2.227232 -0.688295 -0.774063 4 1 0 -2.810049 -1.236442 -1.528066 5 6 0 -1.311166 -1.357987 0.043439 6 1 0 -1.157832 -2.443101 -0.072612 7 6 0 -1.318891 1.354211 0.076924 8 1 0 -1.145218 2.439930 0.000725 9 6 0 0.396708 -0.717660 -1.096873 10 1 0 0.112637 -1.371574 -1.923547 11 6 0 0.391978 0.702601 -1.128156 12 1 0 0.027192 1.330288 -1.942610 13 6 0 -0.932398 0.742084 1.376847 14 1 0 0.091300 1.103713 1.671755 15 1 0 -1.642884 1.123450 2.161944 16 6 0 -0.963982 -0.779394 1.372097 17 1 0 0.022838 -1.182473 1.729611 18 1 0 -1.740596 -1.138707 2.103859 19 6 0 1.490234 1.160718 -0.239580 20 6 0 1.486051 -1.120675 -0.164061 21 8 0 2.117843 0.035217 0.333273 22 8 0 1.947308 2.246426 0.079994 23 8 0 1.926269 -2.186531 0.235327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099619 0.000000 3 C 1.397662 2.172210 0.000000 4 H 2.172018 2.510743 1.099392 0.000000 5 C 2.399219 3.400070 1.398562 2.175098 0.000000 6 H 3.398848 4.311657 2.171404 2.510815 1.102021 7 C 1.392592 2.172581 2.391880 3.392791 2.712416 8 H 2.177825 2.527480 3.399535 4.315620 3.801780 9 C 3.006429 3.799430 2.643885 3.276943 2.151084 10 H 3.341473 3.968110 2.695027 2.952416 2.428257 11 C 2.645728 3.277302 2.986675 3.764677 2.918794 12 H 2.621699 2.876316 3.243856 3.848362 3.600335 13 C 2.497448 3.476298 2.889462 3.984804 2.516295 14 H 3.382014 4.302680 3.816924 4.912536 3.267766 15 H 3.006760 3.845136 3.499146 4.532940 3.279579 16 C 2.889848 3.984136 2.492008 3.468112 1.490181 17 H 3.851342 4.949322 3.402266 4.317479 2.157209 18 H 3.441440 4.465762 2.953324 3.787369 2.116088 19 C 3.781014 4.485611 4.186176 5.089107 3.777805 20 C 4.182575 5.099270 3.787812 4.508923 2.814923 21 O 4.530970 5.404492 4.541953 5.419024 3.712563 22 O 4.527292 5.109098 5.173856 6.111357 4.859093 23 O 5.160284 6.119461 4.529365 5.142464 3.347281 6 7 8 9 10 6 H 0.000000 7 C 3.803666 0.000000 8 H 4.883597 1.102159 0.000000 9 C 2.538277 2.934916 3.681390 0.000000 10 H 2.487613 3.671656 4.451132 1.091645 0.000000 11 C 3.662174 2.191777 2.579856 1.420613 2.238946 12 H 4.374886 2.427144 2.526341 2.246309 2.703280 13 C 3.506730 1.487910 2.195834 3.164912 4.056137 14 H 4.145242 2.143566 2.471193 3.328059 4.365054 15 H 4.236603 2.122624 2.579081 4.262571 5.098847 16 C 2.211941 2.521052 3.503934 2.819770 3.517250 17 H 2.496232 3.311552 4.180335 2.888744 3.659151 18 H 2.603476 3.240516 4.193363 3.871697 4.439448 19 C 4.475225 2.833513 2.939342 2.336461 3.338565 20 C 2.957581 3.748444 4.430421 1.489707 2.246109 21 O 4.127571 3.690068 4.067038 2.361026 3.330637 22 O 5.626442 3.385870 3.099588 3.546150 4.524391 23 O 3.110037 4.805518 5.558166 2.504375 2.934987 11 12 13 14 15 11 C 0.000000 12 H 1.091052 0.000000 13 C 2.833826 3.505080 0.000000 14 H 2.844434 3.622027 1.125035 0.000000 15 H 3.891342 4.436136 1.125437 1.802240 0.000000 16 C 3.207211 4.052217 1.521813 2.179336 2.169236 17 H 3.443342 4.449628 2.177346 2.287942 2.877294 18 H 4.287681 5.059142 2.172350 2.927627 2.265012 19 C 1.485128 2.251567 2.942318 2.369276 3.947801 20 C 2.334697 3.361357 3.419526 3.203662 4.498514 21 O 2.357919 3.350771 3.300405 2.653318 4.321037 22 O 2.502414 2.935486 3.498225 2.698938 4.299427 23 O 3.544040 4.551694 4.248744 4.031891 5.235139 16 17 18 19 20 16 C 0.000000 17 H 1.124324 0.000000 18 H 1.125927 1.803240 0.000000 19 C 3.519192 3.394334 4.606226 0.000000 20 C 2.911857 2.393910 3.943987 2.282646 0.000000 21 O 3.352669 2.796708 4.404614 1.410250 1.408044 22 O 4.393259 4.264056 5.399611 1.220577 3.407299 23 O 3.409667 2.619936 4.246792 3.408774 1.220390 21 22 23 21 O 0.000000 22 O 2.232191 0.000000 23 O 2.232142 4.435727 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 2.296409 -0.786138 -0.614095 2 1 0 2.897581 -1.393532 -1.306068 3 6 0 2.333152 0.609348 -0.682860 4 1 0 2.960729 1.113267 -1.431777 5 6 0 1.401995 1.332642 0.069315 6 1 0 1.282046 2.415863 -0.094070 7 6 0 1.337309 -1.375572 0.205666 8 1 0 1.138557 -2.458835 0.163326 9 6 0 -0.273570 0.690634 -1.117054 10 1 0 0.061385 1.304725 -1.955139 11 6 0 -0.304745 -0.729455 -1.094363 12 1 0 0.076764 -1.397117 -1.868361 13 6 0 0.913686 -0.704042 1.464025 14 1 0 -0.130423 -1.028654 1.728914 15 1 0 1.580953 -1.071940 2.292285 16 6 0 0.985270 0.814864 1.403063 17 1 0 -0.004564 1.255678 1.703089 18 1 0 1.740180 1.183161 2.152849 19 6 0 -1.450338 -1.125535 -0.236259 20 6 0 -1.389535 1.156276 -0.246982 21 8 0 -2.071355 0.036480 0.266599 22 8 0 -1.948479 -2.186430 0.104570 23 8 0 -1.817792 2.247357 0.092858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212407 0.8829503 0.6760145 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 424.9440885484 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= 12.644163 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.361245 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.262409 Diff=-0.901D+00 RMSDP= 0.242D-02. It= 4 PL= 0.359D-02 DiagD=F ESCF= -1.401474 Diff=-0.139D+00 RMSDP= 0.300D-03. It= 5 PL= 0.175D-02 DiagD=F ESCF= -1.362482 Diff= 0.390D-01 RMSDP= 0.122D-03. It= 6 PL= 0.769D-03 DiagD=F ESCF= -1.362860 Diff=-0.378D-03 RMSDP= 0.114D-03. It= 7 PL= 0.953D-04 DiagD=F ESCF= -1.363074 Diff=-0.214D-03 RMSDP= 0.995D-05. It= 8 PL= 0.395D-04 DiagD=F ESCF= -1.362975 Diff= 0.988D-04 RMSDP= 0.596D-05. It= 9 PL= 0.287D-04 DiagD=F ESCF= -1.362976 Diff=-0.610D-06 RMSDP= 0.922D-05. It= 10 PL= 0.923D-05 DiagD=F ESCF= -1.362977 Diff=-0.951D-06 RMSDP= 0.163D-05. It= 11 PL= 0.713D-05 DiagD=F ESCF= -1.362976 Diff= 0.425D-06 RMSDP= 0.120D-05. It= 12 PL= 0.504D-05 DiagD=F ESCF= -1.362976 Diff=-0.225D-07 RMSDP= 0.275D-05. It= 13 PL= 0.712D-06 DiagD=F ESCF= -1.362976 Diff=-0.728D-07 RMSDP= 0.234D-06. It= 14 PL= 0.602D-06 DiagD=F ESCF= -1.362976 Diff= 0.444D-07 RMSDP= 0.177D-06. It= 15 PL= 0.392D-06 DiagD=F ESCF= -1.362976 Diff=-0.453D-09 RMSDP= 0.349D-06. It= 16 PL= 0.116D-06 DiagD=F ESCF= -1.362976 Diff=-0.128D-08 RMSDP= 0.513D-07. Energy= -0.050089438015 NIter= 17. Dipole moment= 2.082379 -0.040309 -0.701944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362776 -0.002384388 -0.000029246 2 1 0.000007421 -0.000061620 0.000174131 3 6 0.002335076 0.000299816 0.000255551 4 1 -0.000157163 0.000070012 0.000144420 5 6 -0.001299815 0.002164650 -0.002612500 6 1 0.000136944 -0.000127697 0.000747894 7 6 0.001907902 0.000567982 -0.000157222 8 1 -0.000721493 0.000153874 -0.001215899 9 6 0.000050057 0.010283565 0.000900836 10 1 -0.001272139 -0.000384852 -0.000079767 11 6 -0.002378580 -0.009292390 0.002204781 12 1 0.001159038 -0.000394707 -0.000932098 13 6 0.000887600 -0.000485540 0.001116231 14 1 -0.000539920 -0.000227496 0.001510859 15 1 -0.000249770 0.000221674 -0.000131288 16 6 -0.000032377 -0.000237160 -0.000429719 17 1 -0.000629629 -0.000274814 0.000277581 18 1 0.000177769 0.000153309 0.000305226 19 6 0.000101550 -0.000986388 -0.001070384 20 6 0.000235576 0.001043201 -0.002163587 21 8 0.000730041 0.000202589 0.001061884 22 8 -0.000281000 0.000319289 0.000059365 23 8 0.000195689 -0.000622910 0.000062951 ------------------------------------------------------------------- Cartesian Forces: Max 0.010283565 RMS 0.001922869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009382572 RMS 0.001070276 Search for a saddle point. Step number 26 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.04090 0.00201 0.00269 0.00962 0.01096 Eigenvalues --- 0.01230 0.01253 0.01735 0.01920 0.02137 Eigenvalues --- 0.02315 0.02529 0.02570 0.02774 0.03641 Eigenvalues --- 0.03901 0.04050 0.04488 0.04782 0.04977 Eigenvalues --- 0.05761 0.06910 0.07352 0.07871 0.07902 Eigenvalues --- 0.07989 0.08254 0.08968 0.09603 0.10049 Eigenvalues --- 0.10325 0.12681 0.12762 0.13402 0.16263 Eigenvalues --- 0.17050 0.17208 0.20646 0.24104 0.27511 Eigenvalues --- 0.27797 0.29281 0.29646 0.31822 0.32063 Eigenvalues --- 0.32317 0.32496 0.34056 0.35980 0.36440 Eigenvalues --- 0.36497 0.36738 0.37571 0.40505 0.45151 Eigenvalues --- 0.45883 0.53596 0.56211 0.74294 0.75886 Eigenvalues --- 0.90058 1.24522 1.262991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00156 0.07672 -0.09654 0.00104 -0.10558 R6 R7 R8 R9 R10 1 -0.01550 0.42748 0.17396 -0.01106 0.18644 R11 R12 R13 R14 R15 1 0.24651 -0.01075 0.39307 0.19782 -0.00688 R16 R17 R18 R19 R20 1 0.13411 0.21796 -0.03292 -0.10085 0.03017 R21 R22 R23 R24 R25 1 -0.02109 0.03806 -0.00087 0.00023 0.00340 R26 R27 R28 R29 R30 1 -0.00863 0.00011 0.00020 0.03266 0.00935 R31 R32 R33 A1 A2 1 -0.00115 0.00853 -0.00106 -0.02910 0.02209 A3 A4 A5 A6 A7 1 0.00180 -0.03226 0.01287 0.01576 0.00051 A8 A9 A10 A11 A12 1 0.04223 0.01937 0.02399 0.03663 -0.00882 A13 A14 A15 A16 A17 1 0.06416 0.03415 0.02078 0.05395 0.01001 A18 A19 A20 A21 A22 1 0.02756 -0.00376 -0.00793 0.00568 0.00431 A23 A24 A25 A26 A27 1 0.00397 -0.00255 0.00179 0.00359 -0.00525 A28 A29 A30 A31 A32 1 -0.00016 0.00140 -0.00171 -0.00936 0.00591 A33 A34 A35 A36 A37 1 0.00367 -0.01271 0.01252 0.00036 -0.00821 D1 D2 D3 D4 D5 1 0.00089 -0.02056 0.03368 0.01224 -0.03276 D6 D7 D8 D9 D10 1 0.12247 -0.07082 0.08441 0.06994 -0.09860 D11 D12 D13 D14 D15 1 0.04343 -0.12511 0.08877 0.08492 0.08803 D16 D17 D18 D19 D20 1 -0.06883 -0.07269 -0.06958 -0.08107 -0.08225 D21 D22 D23 D24 D25 1 -0.08746 0.07147 0.07029 0.06508 -0.02290 D26 D27 D28 D29 D30 1 -0.23188 0.20435 -0.00463 0.20720 0.16503 D31 D32 D33 D34 D35 1 -0.01675 -0.05892 0.02449 0.06495 -0.17995 D36 D37 D38 D39 D40 1 -0.13949 0.00153 0.00741 0.00606 -0.00068 D41 D42 D43 D44 D45 1 0.00520 0.00385 -0.00666 -0.00078 -0.00213 D46 D47 D48 D49 1 -0.03539 -0.06718 0.03196 0.06530 RFO step: Lambda0=1.799100651D-06 Lambda=-7.73426227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03085738 RMS(Int)= 0.00044918 Iteration 2 RMS(Cart)= 0.00056807 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 -0.00015 0.00000 -0.00020 -0.00020 2.07778 R2 2.64120 -0.00210 0.00000 -0.00175 -0.00167 2.63953 R3 2.63162 0.00058 0.00000 0.00302 0.00306 2.63468 R4 2.07755 -0.00005 0.00000 0.00012 0.00012 2.07767 R5 2.64290 -0.00277 0.00000 -0.00775 -0.00771 2.63519 R6 2.08252 -0.00030 0.00000 0.00038 0.00037 2.08288 R7 4.06496 -0.00058 0.00000 0.02746 0.02730 4.09226 R8 4.58874 -0.00075 0.00000 -0.01091 -0.01081 4.57793 R9 2.81603 -0.00010 0.00000 -0.00031 -0.00032 2.81572 R10 5.31943 -0.00088 0.00000 0.01894 0.01900 5.33843 R11 4.79665 0.00068 0.00000 0.03178 0.03181 4.82846 R12 2.08278 -0.00016 0.00000 0.00018 0.00019 2.08297 R13 4.14186 -0.00067 0.00000 -0.02977 -0.02982 4.11204 R14 4.58664 -0.00089 0.00000 -0.00401 -0.00399 4.58264 R15 2.81174 0.00113 0.00000 0.00309 0.00305 2.81479 R16 5.35456 -0.00062 0.00000 -0.00433 -0.00430 5.35027 R17 4.87522 0.00052 0.00000 -0.02615 -0.02617 4.84905 R18 2.06291 0.00097 0.00000 0.00213 0.00208 2.06499 R19 2.68457 -0.00938 0.00000 -0.02151 -0.02149 2.66308 R20 2.81514 0.00045 0.00000 -0.00188 -0.00191 2.81323 R21 2.06179 0.00046 0.00000 0.00249 0.00248 2.06427 R22 2.80648 0.00023 0.00000 0.00488 0.00488 2.81136 R23 2.12601 0.00018 0.00000 -0.00169 -0.00168 2.12433 R24 2.12677 0.00014 0.00000 0.00126 0.00126 2.12803 R25 2.87581 -0.00016 0.00000 0.00051 0.00045 2.87626 R26 4.47728 0.00106 0.00000 0.07839 0.07843 4.55571 R27 2.12466 -0.00010 0.00000 -0.00056 -0.00057 2.12409 R28 2.12769 0.00003 0.00000 0.00038 0.00038 2.12808 R29 4.52383 0.00095 0.00000 0.04209 0.04205 4.56588 R30 2.66499 -0.00044 0.00000 -0.00058 -0.00061 2.66438 R31 2.30656 0.00019 0.00000 -0.00014 -0.00014 2.30642 R32 2.66082 -0.00015 0.00000 0.00279 0.00276 2.66357 R33 2.30620 0.00064 0.00000 0.00019 0.00019 2.30639 A1 2.10154 -0.00026 0.00000 -0.00075 -0.00073 2.10081 A2 2.10966 -0.00022 0.00000 -0.00209 -0.00207 2.10759 A3 2.05972 0.00043 0.00000 0.00250 0.00245 2.06217 A4 2.10153 0.00004 0.00000 -0.00005 -0.00004 2.10149 A5 2.06281 -0.00019 0.00000 -0.00181 -0.00186 2.06095 A6 2.10526 0.00019 0.00000 0.00284 0.00285 2.10812 A7 2.09564 0.00013 0.00000 0.00781 0.00786 2.10350 A8 2.08043 0.00100 0.00000 0.00732 0.00718 2.08760 A9 2.03062 -0.00106 0.00000 -0.00922 -0.00925 2.02137 A10 2.11483 -0.00125 0.00000 -0.01267 -0.01260 2.10223 A11 2.09774 0.00003 0.00000 -0.00671 -0.00687 2.09087 A12 2.00946 0.00135 0.00000 0.01341 0.01334 2.02281 A13 2.19115 -0.00064 0.00000 0.00640 0.00624 2.19739 A14 2.09719 -0.00022 0.00000 0.00320 0.00299 2.10018 A15 1.86157 0.00073 0.00000 0.00523 0.00518 1.86674 A16 2.20522 -0.00099 0.00000 -0.00466 -0.00494 2.20028 A17 1.86790 0.00111 0.00000 0.00042 0.00034 1.86825 A18 2.11346 -0.00043 0.00000 -0.01041 -0.01061 2.10285 A19 1.91042 0.00064 0.00000 0.01305 0.01309 1.92351 A20 1.88185 0.00038 0.00000 -0.00769 -0.00766 1.87419 A21 1.98580 -0.00133 0.00000 -0.00446 -0.00463 1.98117 A22 1.85735 -0.00023 0.00000 -0.00283 -0.00282 1.85453 A23 1.91885 0.00032 0.00000 0.00098 0.00107 1.91992 A24 1.90484 0.00029 0.00000 0.00080 0.00075 1.90559 A25 1.97774 0.00024 0.00000 0.00383 0.00365 1.98139 A26 1.92709 -0.00021 0.00000 -0.00331 -0.00326 1.92383 A27 1.87011 -0.00005 0.00000 0.00219 0.00225 1.87236 A28 1.91688 0.00006 0.00000 0.00311 0.00321 1.92009 A29 1.90852 -0.00009 0.00000 -0.00332 -0.00332 1.90520 A30 1.85910 0.00003 0.00000 -0.00300 -0.00303 1.85607 A31 1.90282 0.00027 0.00000 0.00025 0.00027 1.90309 A32 2.35741 -0.00048 0.00000 -0.00339 -0.00340 2.35401 A33 2.02294 0.00021 0.00000 0.00315 0.00314 2.02608 A34 1.90413 0.00033 0.00000 -0.00070 -0.00070 1.90343 A35 2.35318 -0.00032 0.00000 -0.00003 -0.00003 2.35315 A36 2.02586 -0.00001 0.00000 0.00074 0.00074 2.02660 A37 1.88810 -0.00243 0.00000 -0.00493 -0.00498 1.88312 D1 0.00378 -0.00025 0.00000 -0.00308 -0.00309 0.00070 D2 2.97015 0.00002 0.00000 0.00344 0.00338 2.97354 D3 -2.97162 0.00004 0.00000 -0.00062 -0.00057 -2.97220 D4 -0.00525 0.00031 0.00000 0.00590 0.00589 0.00064 D5 -0.02793 -0.00056 0.00000 0.00224 0.00213 -0.02580 D6 2.72724 0.00011 0.00000 -0.01299 -0.01294 2.71430 D7 2.94666 -0.00086 0.00000 -0.00010 -0.00026 2.94640 D8 -0.58135 -0.00018 0.00000 -0.01532 -0.01533 -0.59668 D9 -2.95235 -0.00022 0.00000 0.00084 0.00097 -2.95138 D10 0.61419 -0.00014 0.00000 -0.01251 -0.01250 0.60169 D11 0.01364 0.00004 0.00000 0.00708 0.00716 0.02079 D12 -2.70301 0.00011 0.00000 -0.00628 -0.00631 -2.70932 D13 -0.61141 -0.00008 0.00000 0.02839 0.02845 -0.58295 D14 -2.77002 -0.00018 0.00000 0.02403 0.02406 -2.74596 D15 1.49527 -0.00008 0.00000 0.02809 0.02809 1.52336 D16 2.93967 -0.00027 0.00000 0.01164 0.01173 2.95140 D17 0.78105 -0.00037 0.00000 0.00728 0.00734 0.78839 D18 -1.23684 -0.00027 0.00000 0.01134 0.01137 -1.22547 D19 2.68746 -0.00043 0.00000 0.03872 0.03873 2.72619 D20 -1.58213 -0.00016 0.00000 0.03801 0.03802 -1.54412 D21 0.53315 -0.00038 0.00000 0.03070 0.03066 0.56381 D22 -0.81832 -0.00033 0.00000 0.01914 0.01905 -0.79927 D23 1.19528 -0.00006 0.00000 0.01843 0.01834 1.21362 D24 -2.97262 -0.00028 0.00000 0.01112 0.01098 -2.96164 D25 0.09734 -0.00089 0.00000 -0.07897 -0.07903 0.01831 D26 -2.58386 -0.00020 0.00000 -0.04373 -0.04383 -2.62769 D27 2.70013 -0.00113 0.00000 -0.05076 -0.05074 2.64939 D28 0.01893 -0.00044 0.00000 -0.01552 -0.01554 0.00340 D29 2.62793 0.00015 0.00000 0.04399 0.04404 2.67197 D30 -0.50841 -0.00020 0.00000 0.04039 0.04043 -0.46798 D31 -0.00974 0.00055 0.00000 0.01646 0.01650 0.00676 D32 3.13711 0.00021 0.00000 0.01287 0.01289 -3.13319 D33 -0.02224 0.00018 0.00000 0.00973 0.00974 -0.01250 D34 3.11199 -0.00010 0.00000 0.01353 0.01357 3.12556 D35 -2.73272 0.00103 0.00000 0.04110 0.04099 -2.69173 D36 0.40151 0.00076 0.00000 0.04490 0.04483 0.44633 D37 0.05010 -0.00018 0.00000 -0.03784 -0.03783 0.01227 D38 2.21430 -0.00023 0.00000 -0.03702 -0.03698 2.17732 D39 -2.03470 -0.00021 0.00000 -0.04078 -0.04073 -2.07543 D40 -2.09960 -0.00029 0.00000 -0.05245 -0.05245 -2.15206 D41 0.06459 -0.00035 0.00000 -0.05163 -0.05161 0.01299 D42 2.09878 -0.00033 0.00000 -0.05539 -0.05535 2.04342 D43 2.15252 -0.00036 0.00000 -0.05005 -0.05009 2.10243 D44 -1.96647 -0.00042 0.00000 -0.04923 -0.04924 -2.01571 D45 0.06771 -0.00039 0.00000 -0.05299 -0.05299 0.01472 D46 0.01612 0.00013 0.00000 0.00059 0.00059 0.01671 D47 -3.11969 0.00035 0.00000 -0.00237 -0.00241 -3.12210 D48 -0.00419 -0.00044 0.00000 -0.01046 -0.01040 -0.01459 D49 3.13325 -0.00017 0.00000 -0.00763 -0.00755 3.12571 Item Value Threshold Converged? Maximum Force 0.009383 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.147682 0.001800 NO RMS Displacement 0.030950 0.001200 NO Predicted change in Energy=-4.094939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220716 0.699544 -0.764299 2 1 0 -2.804171 1.257249 -1.510944 3 6 0 -2.219307 -0.697225 -0.768863 4 1 0 -2.800850 -1.251835 -1.519205 5 6 0 -1.310993 -1.355483 0.059535 6 1 0 -1.148167 -2.441110 -0.039359 7 6 0 -1.313965 1.355588 0.067106 8 1 0 -1.151863 2.441541 -0.029872 9 6 0 0.392530 -0.706045 -1.109121 10 1 0 0.070098 -1.350293 -1.930754 11 6 0 0.392458 0.703184 -1.115037 12 1 0 0.055750 1.342844 -1.934016 13 6 0 -0.949145 0.758190 1.381909 14 1 0 0.055089 1.137523 1.715559 15 1 0 -1.694485 1.131008 2.139261 16 6 0 -0.956510 -0.763843 1.380308 17 1 0 0.039417 -1.153709 1.726080 18 1 0 -1.716610 -1.130559 2.125920 19 6 0 1.494845 1.143035 -0.218069 20 6 0 1.493139 -1.136364 -0.203746 21 8 0 2.127920 0.005962 0.324310 22 8 0 1.945222 2.223725 0.126749 23 8 0 1.938775 -2.213740 0.157177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099515 0.000000 3 C 1.396777 2.170880 0.000000 4 H 2.171248 2.509100 1.099453 0.000000 5 C 2.393624 3.394460 1.394483 2.173209 0.000000 6 H 3.397000 4.311122 2.172706 2.517078 1.102215 7 C 1.394211 2.172700 2.394270 3.394976 2.711084 8 H 2.171724 2.515202 3.396675 4.310255 3.801409 9 C 2.987246 3.772914 2.633922 3.265537 2.165529 10 H 3.287899 3.903452 2.649125 2.901967 2.422538 11 C 2.636609 3.268358 2.983672 3.765988 2.918814 12 H 2.639010 2.892311 3.270374 3.881313 3.622597 13 C 2.495304 3.472576 2.890911 3.985658 2.519369 14 H 3.394232 4.312775 3.835562 4.932456 3.289936 15 H 2.982238 3.817243 3.474919 4.504038 3.264195 16 C 2.887743 3.982211 2.493598 3.470865 1.490013 17 H 3.839888 4.937311 3.396315 4.313771 2.154458 18 H 3.457855 4.484551 2.969891 3.804894 2.117796 19 C 3.781593 4.490669 4.181490 5.087372 3.767278 20 C 4.180610 5.089698 3.780801 4.492451 2.824976 21 O 4.536162 5.409196 4.537387 5.410488 3.708067 22 O 4.524615 5.115941 5.165014 6.108509 4.839234 23 O 5.161173 6.109495 4.521837 5.118551 3.362608 6 7 8 9 10 6 H 0.000000 7 C 3.801808 0.000000 8 H 4.882662 1.102260 0.000000 9 C 2.555110 2.923348 3.668409 0.000000 10 H 2.500286 3.637151 4.414130 1.092748 0.000000 11 C 3.662949 2.175999 2.566008 1.409241 2.232952 12 H 4.399711 2.425030 2.508232 2.234238 2.693177 13 C 3.506442 1.489525 2.206330 3.185797 4.056882 14 H 4.163434 2.153894 2.490728 3.389901 4.414188 15 H 4.219583 2.118740 2.591732 4.275790 5.082876 16 C 2.205768 2.518782 3.507315 2.832049 3.515818 17 H 2.486872 3.298547 4.174727 2.891964 3.662242 18 H 2.594051 3.252962 4.210259 3.885121 4.438153 19 C 4.456854 2.831240 2.954082 2.329843 3.343632 20 C 2.950574 3.763379 4.452828 1.488697 2.247970 21 O 4.105261 3.705971 4.100545 2.360775 3.340565 22 O 5.599762 3.373355 3.108683 3.538613 4.530233 23 O 3.101537 4.829962 5.590945 2.503503 2.932055 11 12 13 14 15 11 C 0.000000 12 H 1.092366 0.000000 13 C 2.835077 3.513829 0.000000 14 H 2.883530 3.655347 1.124145 0.000000 15 H 3.889578 4.438444 1.126103 1.800159 0.000000 16 C 3.193529 4.055557 1.522052 2.179660 2.170502 17 H 3.412424 4.430502 2.179694 2.291310 2.897770 18 H 4.279553 5.073663 2.170236 2.907148 2.261715 19 C 1.487709 2.248420 2.946375 2.410777 3.965977 20 C 2.329353 3.347595 3.473959 3.304888 4.559781 21 O 2.360014 3.343827 3.339565 2.740919 4.378419 22 O 2.503029 2.931349 3.478589 2.697546 4.300198 23 O 3.538088 4.535213 4.321159 4.148228 5.321332 16 17 18 19 20 16 C 0.000000 17 H 1.124021 0.000000 18 H 1.126130 1.801121 0.000000 19 C 3.492869 3.342607 4.580060 0.000000 20 C 2.940881 2.416162 3.966089 2.279444 0.000000 21 O 3.349842 2.769773 4.395212 1.409927 1.409503 22 O 4.349370 4.194880 5.353216 1.220504 3.406435 23 O 3.461347 2.681918 4.290812 3.406731 1.220489 21 22 23 21 O 0.000000 22 O 2.234027 0.000000 23 O 2.234007 4.437573 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 2.303853 -0.714438 -0.655425 2 1 0 2.910565 -1.280215 -1.377041 3 6 0 2.309591 0.682254 -0.669746 4 1 0 2.920086 1.228734 -1.402858 5 6 0 1.375838 1.350706 0.121366 6 1 0 1.222044 2.436362 0.009222 7 6 0 1.364983 -1.360226 0.147884 8 1 0 1.200985 -2.446060 0.052778 9 6 0 -0.288493 0.701059 -1.102349 10 1 0 0.066026 1.337897 -1.916506 11 6 0 -0.295260 -0.708160 -1.098462 12 1 0 0.067013 -1.355232 -1.900535 13 6 0 0.956860 -0.751749 1.444756 14 1 0 -0.060435 -1.123919 1.745258 15 1 0 1.673062 -1.122699 2.230605 16 6 0 0.971888 0.770182 1.432836 17 1 0 -0.033687 1.167230 1.740398 18 1 0 1.706954 1.138585 2.202333 19 6 0 -1.430880 -1.136366 -0.238065 20 6 0 -1.418284 1.143043 -0.239538 21 8 0 -2.077056 0.007537 0.273634 22 8 0 -1.898575 -2.212420 0.098090 23 8 0 -1.871018 2.225068 0.097876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201626 0.8812714 0.6756761 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 424.7778461537 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= 12.592798 Diff= 0.826D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.377229 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.273926 Diff=-0.897D+00 RMSDP= 0.241D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= -1.412324 Diff=-0.138D+00 RMSDP= 0.306D-03. It= 5 PL= 0.176D-02 DiagD=F ESCF= -1.373425 Diff= 0.389D-01 RMSDP= 0.131D-03. It= 6 PL= 0.780D-03 DiagD=F ESCF= -1.373836 Diff=-0.411D-03 RMSDP= 0.136D-03. It= 7 PL= 0.858D-04 DiagD=F ESCF= -1.374111 Diff=-0.275D-03 RMSDP= 0.240D-04. It= 8 PL= 0.554D-04 DiagD=F ESCF= -1.373998 Diff= 0.114D-03 RMSDP= 0.178D-04. It= 9 PL= 0.407D-04 DiagD=F ESCF= -1.374003 Diff=-0.497D-05 RMSDP= 0.336D-04. It= 10 PL= 0.131D-04 DiagD=F ESCF= -1.374014 Diff=-0.116D-04 RMSDP= 0.526D-05. 4-point extrapolation. It= 11 PL= 0.123D-04 DiagD=F ESCF= -1.374009 Diff= 0.565D-05 RMSDP= 0.397D-05. It= 12 PL= 0.126D-04 DiagD=F ESCF= -1.374008 Diff= 0.257D-06 RMSDP= 0.453D-04. It= 13 PL= 0.298D-04 DiagD=F ESCF= -1.374025 Diff=-0.163D-04 RMSDP= 0.841D-05. It= 14 PL= 0.160D-04 DiagD=F ESCF= -1.374008 Diff= 0.169D-04 RMSDP= 0.638D-05. 3-point extrapolation. It= 15 PL= 0.130D-04 DiagD=F ESCF= -1.374008 Diff=-0.636D-06 RMSDP= 0.197D-04. It= 16 PL= 0.578D-04 DiagD=F ESCF= -1.374008 Diff=-0.194D-06 RMSDP= 0.711D-05. It= 17 PL= 0.138D-04 DiagD=F ESCF= -1.374008 Diff= 0.405D-06 RMSDP= 0.540D-05. It= 18 PL= 0.108D-04 DiagD=F ESCF= -1.374008 Diff=-0.455D-06 RMSDP= 0.178D-04. It= 19 PL= 0.192D-05 DiagD=F ESCF= -1.374011 Diff=-0.279D-05 RMSDP= 0.226D-06. It= 20 PL= 0.141D-05 DiagD=F ESCF= -1.374009 Diff= 0.217D-05 RMSDP= 0.193D-06. It= 21 PL= 0.494D-06 DiagD=F ESCF= -1.374009 Diff=-0.589D-09 RMSDP= 0.202D-06. It= 22 PL= 0.363D-06 DiagD=F ESCF= -1.374009 Diff=-0.462D-09 RMSDP= 0.724D-07. Energy= -0.050494892827 NIter= 23. Dipole moment= 2.071708 -0.007773 -0.700756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098285 0.000243814 0.000122889 2 1 0.000009859 0.000015737 0.000010897 3 6 0.000082140 -0.000113735 0.000031215 4 1 -0.000001051 0.000005014 0.000004413 5 6 -0.000255571 -0.000047071 0.000252775 6 1 -0.000045903 -0.000039086 -0.000041945 7 6 -0.000231076 -0.000088862 -0.000208259 8 1 0.000050648 -0.000050781 0.000039696 9 6 0.000464883 -0.000584615 -0.000262857 10 1 -0.000181912 -0.000076175 0.000130417 11 6 -0.000177202 0.000765360 0.000055867 12 1 0.000136529 0.000018798 -0.000105029 13 6 0.000073918 0.000014105 -0.000020465 14 1 -0.000055496 0.000018971 0.000069732 15 1 -0.000058351 -0.000022293 -0.000050070 16 6 0.000027157 -0.000010096 -0.000077867 17 1 -0.000056460 0.000004284 0.000062741 18 1 0.000048473 -0.000013577 0.000040068 19 6 0.000054322 0.000040281 0.000051498 20 6 0.000054336 -0.000051740 -0.000028800 21 8 -0.000082843 -0.000003928 -0.000066861 22 8 -0.000022395 -0.000031598 0.000026907 23 8 0.000067711 0.000007193 -0.000036961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765360 RMS 0.000159666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000698943 RMS 0.000082292 Search for a saddle point. Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.04124 0.00160 0.00696 0.00813 0.01019 Eigenvalues --- 0.01180 0.01257 0.01709 0.01911 0.02111 Eigenvalues --- 0.02299 0.02429 0.02569 0.02752 0.03626 Eigenvalues --- 0.03909 0.04050 0.04487 0.04765 0.04975 Eigenvalues --- 0.05749 0.06948 0.07353 0.07866 0.07905 Eigenvalues --- 0.07996 0.08257 0.09005 0.09639 0.10054 Eigenvalues --- 0.10333 0.12660 0.12767 0.13396 0.16232 Eigenvalues --- 0.17054 0.17225 0.20654 0.24123 0.27520 Eigenvalues --- 0.27789 0.29336 0.29654 0.31844 0.32087 Eigenvalues --- 0.32318 0.32577 0.34062 0.36107 0.36439 Eigenvalues --- 0.36497 0.36839 0.37619 0.40559 0.45130 Eigenvalues --- 0.45951 0.53813 0.56574 0.74322 0.75838 Eigenvalues --- 0.90069 1.24515 1.263031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00160 0.07721 -0.09826 0.00094 -0.10531 R6 R7 R8 R9 R10 1 -0.01556 0.41005 0.16755 -0.01058 0.17763 R11 R12 R13 R14 R15 1 0.23088 -0.01081 0.41089 0.19096 -0.00653 R16 R17 R18 R19 R20 1 0.16301 0.23339 -0.03195 -0.10466 0.03161 R21 R22 R23 R24 R25 1 -0.02058 0.03545 -0.00156 0.00081 0.00364 R26 R27 R28 R29 R30 1 0.04700 -0.00006 0.00006 0.03475 0.00974 R31 R32 R33 A1 A2 1 -0.00130 0.00828 -0.00105 -0.03012 0.02221 A3 A4 A5 A6 A7 1 0.00318 -0.03202 0.01213 0.01609 -0.00019 A8 A9 A10 A11 A12 1 0.04064 0.01720 0.02491 0.03728 -0.00554 A13 A14 A15 A16 A17 1 0.06054 0.02809 0.01859 0.05877 0.01320 A18 A19 A20 A21 A22 1 0.03046 -0.00033 -0.01007 0.00577 0.00263 A23 A24 A25 A26 A27 1 0.00496 -0.00359 0.00200 0.00324 -0.00496 A28 A29 A30 A31 A32 1 -0.00018 0.00106 -0.00152 -0.01044 0.00638 A33 A34 A35 A36 A37 1 0.00416 -0.01175 0.01089 0.00092 -0.00901 D1 D2 D3 D4 D5 1 -0.00024 -0.02372 0.02880 0.00532 -0.03768 D6 D7 D8 D9 D10 1 0.12263 -0.07212 0.08820 0.06933 -0.09468 D11 D12 D13 D14 D15 1 0.04091 -0.12310 0.09009 0.08635 0.08923 D16 D17 D18 D19 D20 1 -0.06212 -0.06586 -0.06298 -0.07542 -0.07807 D21 D22 D23 D24 D25 1 -0.08595 0.08410 0.08145 0.07357 -0.00373 D26 D27 D28 D29 D30 1 -0.21992 0.21399 -0.00220 0.19685 0.15347 D31 D32 D33 D34 D35 1 -0.01790 -0.06129 0.02160 0.05845 -0.19011 D36 D37 D38 D39 D40 1 -0.15326 -0.00118 0.00441 0.00308 -0.00881 D41 D42 D43 D44 D45 1 -0.00322 -0.00455 -0.01273 -0.00714 -0.00847 D46 D47 D48 D49 1 -0.03299 -0.06208 0.03153 0.06582 RFO step: Lambda0=2.967769201D-07 Lambda=-3.18564606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01360061 RMS(Int)= 0.00009233 Iteration 2 RMS(Cart)= 0.00012296 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00000 0.00000 -0.00014 -0.00014 2.07765 R2 2.63953 0.00015 0.00000 -0.00039 -0.00038 2.63915 R3 2.63468 -0.00024 0.00000 -0.00019 -0.00018 2.63449 R4 2.07767 0.00000 0.00000 0.00006 0.00006 2.07773 R5 2.63519 -0.00002 0.00000 0.00053 0.00054 2.63573 R6 2.08288 0.00004 0.00000 0.00016 0.00015 2.08304 R7 4.09226 0.00010 0.00000 0.00893 0.00891 4.10117 R8 4.57793 0.00006 0.00000 -0.00182 -0.00180 4.57613 R9 2.81572 -0.00006 0.00000 -0.00112 -0.00112 2.81460 R10 5.33843 0.00008 0.00000 0.01044 0.01045 5.34888 R11 4.82846 0.00000 0.00000 0.00796 0.00796 4.83642 R12 2.08297 0.00000 0.00000 -0.00019 -0.00019 2.08278 R13 4.11204 0.00000 0.00000 -0.01401 -0.01404 4.09800 R14 4.58264 0.00008 0.00000 -0.00619 -0.00618 4.57646 R15 2.81479 0.00003 0.00000 0.00085 0.00084 2.81563 R16 5.35027 0.00006 0.00000 0.00180 0.00181 5.35208 R17 4.84905 -0.00008 0.00000 -0.01740 -0.01739 4.83166 R18 2.06499 -0.00003 0.00000 -0.00053 -0.00054 2.06445 R19 2.66308 0.00070 0.00000 0.00652 0.00653 2.66961 R20 2.81323 -0.00005 0.00000 -0.00193 -0.00193 2.81130 R21 2.06427 0.00001 0.00000 0.00059 0.00058 2.06486 R22 2.81136 -0.00003 0.00000 0.00078 0.00078 2.81214 R23 2.12433 -0.00002 0.00000 -0.00074 -0.00074 2.12359 R24 2.12803 0.00000 0.00000 0.00038 0.00038 2.12841 R25 2.87626 0.00003 0.00000 0.00022 0.00021 2.87648 R26 4.55571 0.00000 0.00000 0.03651 0.03651 4.59222 R27 2.12409 0.00000 0.00000 -0.00018 -0.00018 2.12391 R28 2.12808 0.00000 0.00000 0.00017 0.00017 2.12824 R29 4.56588 0.00011 0.00000 0.00391 0.00391 4.56979 R30 2.66438 0.00001 0.00000 -0.00101 -0.00101 2.66336 R31 2.30642 -0.00003 0.00000 -0.00002 -0.00002 2.30640 R32 2.66357 0.00000 0.00000 0.00003 0.00002 2.66360 R33 2.30639 0.00001 0.00000 0.00007 0.00007 2.30647 A1 2.10081 0.00003 0.00000 0.00122 0.00123 2.10204 A2 2.10759 -0.00002 0.00000 0.00027 0.00027 2.10787 A3 2.06217 -0.00001 0.00000 -0.00135 -0.00137 2.06080 A4 2.10149 -0.00002 0.00000 -0.00063 -0.00062 2.10087 A5 2.06095 0.00004 0.00000 0.00126 0.00125 2.06220 A6 2.10812 -0.00002 0.00000 -0.00069 -0.00069 2.10743 A7 2.10350 -0.00003 0.00000 -0.00309 -0.00308 2.10042 A8 2.08760 -0.00004 0.00000 0.00206 0.00202 2.08962 A9 2.02137 0.00007 0.00000 0.00295 0.00297 2.02434 A10 2.10223 0.00006 0.00000 0.00247 0.00247 2.10470 A11 2.09087 -0.00002 0.00000 -0.00318 -0.00322 2.08765 A12 2.02281 -0.00005 0.00000 -0.00169 -0.00167 2.02113 A13 2.19739 0.00009 0.00000 0.00239 0.00237 2.19976 A14 2.10018 0.00002 0.00000 0.00157 0.00155 2.10174 A15 1.86674 -0.00005 0.00000 0.00019 0.00019 1.86693 A16 2.20028 0.00007 0.00000 -0.00190 -0.00194 2.19835 A17 1.86825 -0.00009 0.00000 -0.00197 -0.00198 1.86627 A18 2.10285 0.00002 0.00000 -0.00221 -0.00224 2.10061 A19 1.92351 0.00000 0.00000 0.00157 0.00159 1.92511 A20 1.87419 -0.00004 0.00000 -0.00269 -0.00267 1.87153 A21 1.98117 0.00005 0.00000 0.00063 0.00056 1.98173 A22 1.85453 0.00000 0.00000 0.00061 0.00061 1.85514 A23 1.91992 -0.00001 0.00000 0.00135 0.00136 1.92128 A24 1.90559 -0.00002 0.00000 -0.00162 -0.00160 1.90398 A25 1.98139 -0.00002 0.00000 -0.00071 -0.00078 1.98061 A26 1.92383 0.00001 0.00000 0.00165 0.00167 1.92551 A27 1.87236 0.00001 0.00000 0.00112 0.00114 1.87350 A28 1.92009 0.00003 0.00000 0.00046 0.00047 1.92057 A29 1.90520 -0.00002 0.00000 -0.00012 -0.00010 1.90510 A30 1.85607 -0.00001 0.00000 -0.00254 -0.00255 1.85352 A31 1.90309 -0.00001 0.00000 0.00038 0.00039 1.90348 A32 2.35401 0.00002 0.00000 -0.00007 -0.00007 2.35394 A33 2.02608 -0.00001 0.00000 -0.00031 -0.00032 2.02577 A34 1.90343 -0.00002 0.00000 -0.00006 -0.00007 1.90336 A35 2.35315 0.00004 0.00000 0.00111 0.00112 2.35427 A36 2.02660 -0.00002 0.00000 -0.00106 -0.00105 2.02555 A37 1.88312 0.00018 0.00000 0.00139 0.00139 1.88450 D1 0.00070 0.00001 0.00000 -0.00277 -0.00277 -0.00207 D2 2.97354 0.00002 0.00000 -0.00325 -0.00324 2.97030 D3 -2.97220 -0.00001 0.00000 -0.00369 -0.00370 -2.97589 D4 0.00064 0.00001 0.00000 -0.00417 -0.00416 -0.00352 D5 -0.02580 0.00004 0.00000 0.00238 0.00239 -0.02341 D6 2.71430 -0.00001 0.00000 -0.00487 -0.00487 2.70943 D7 2.94640 0.00006 0.00000 0.00340 0.00342 2.94982 D8 -0.59668 0.00002 0.00000 -0.00386 -0.00384 -0.60052 D9 -2.95138 0.00001 0.00000 0.00505 0.00503 -2.94635 D10 0.60169 -0.00002 0.00000 -0.00098 -0.00099 0.60070 D11 0.02079 0.00002 0.00000 0.00457 0.00457 0.02536 D12 -2.70932 -0.00001 0.00000 -0.00145 -0.00146 -2.71078 D13 -0.58295 0.00005 0.00000 0.01606 0.01606 -0.56690 D14 -2.74596 0.00002 0.00000 0.01470 0.01471 -2.73125 D15 1.52336 0.00003 0.00000 0.01624 0.01624 1.53960 D16 2.95140 0.00005 0.00000 0.01168 0.01167 2.96307 D17 0.78839 0.00002 0.00000 0.01032 0.01032 0.79871 D18 -1.22547 0.00002 0.00000 0.01186 0.01185 -1.21362 D19 2.72619 0.00005 0.00000 0.02218 0.02216 2.74835 D20 -1.54412 0.00004 0.00000 0.02223 0.02223 -1.52189 D21 0.56381 0.00002 0.00000 0.01872 0.01873 0.58254 D22 -0.79927 0.00003 0.00000 0.01619 0.01620 -0.78307 D23 1.21362 0.00002 0.00000 0.01624 0.01626 1.22988 D24 -2.96164 0.00000 0.00000 0.01274 0.01276 -2.94888 D25 0.01831 -0.00013 0.00000 -0.02762 -0.02762 -0.00931 D26 -2.62769 -0.00012 0.00000 -0.01453 -0.01455 -2.64224 D27 2.64939 -0.00002 0.00000 -0.01907 -0.01906 2.63033 D28 0.00340 -0.00001 0.00000 -0.00599 -0.00599 -0.00260 D29 2.67197 0.00012 0.00000 0.01592 0.01593 2.68790 D30 -0.46798 0.00013 0.00000 0.01771 0.01771 -0.45026 D31 0.00676 0.00000 0.00000 0.00763 0.00763 0.01440 D32 -3.13319 0.00000 0.00000 0.00942 0.00941 -3.12377 D33 -0.01250 0.00002 0.00000 0.00249 0.00249 -0.01001 D34 3.12556 0.00002 0.00000 0.00283 0.00283 3.12839 D35 -2.69173 0.00002 0.00000 0.01459 0.01458 -2.67714 D36 0.44633 0.00002 0.00000 0.01493 0.01492 0.46126 D37 0.01227 -0.00001 0.00000 -0.02293 -0.02293 -0.01066 D38 2.17732 0.00001 0.00000 -0.02093 -0.02093 2.15638 D39 -2.07543 0.00000 0.00000 -0.02380 -0.02380 -2.09923 D40 -2.15206 -0.00005 0.00000 -0.02650 -0.02649 -2.17855 D41 0.01299 -0.00003 0.00000 -0.02450 -0.02449 -0.01151 D42 2.04342 -0.00004 0.00000 -0.02737 -0.02736 2.01606 D43 2.10243 -0.00004 0.00000 -0.02707 -0.02707 2.07536 D44 -2.01571 -0.00002 0.00000 -0.02506 -0.02507 -2.04079 D45 0.01472 -0.00003 0.00000 -0.02794 -0.02794 -0.01322 D46 0.01671 -0.00002 0.00000 0.00234 0.00233 0.01904 D47 -3.12210 -0.00002 0.00000 0.00207 0.00206 -3.12004 D48 -0.01459 0.00001 0.00000 -0.00607 -0.00608 -0.02067 D49 3.12571 0.00001 0.00000 -0.00748 -0.00748 3.11823 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.056444 0.001800 NO RMS Displacement 0.013610 0.001200 NO Predicted change in Energy=-1.599577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219563 0.697874 -0.768686 2 1 0 -2.800789 1.252597 -1.519175 3 6 0 -2.220104 -0.698696 -0.764061 4 1 0 -2.803732 -1.256840 -1.510200 5 6 0 -1.311547 -1.354436 0.066542 6 1 0 -1.150206 -2.440387 -0.032135 7 6 0 -1.313169 1.356390 0.060989 8 1 0 -1.148801 2.441756 -0.037579 9 6 0 0.391483 -0.706473 -1.112357 10 1 0 0.056462 -1.346846 -1.931598 11 6 0 0.393047 0.706218 -1.108968 12 1 0 0.066677 1.350129 -1.929212 13 6 0 -0.959325 0.764169 1.381624 14 1 0 0.034261 1.156023 1.731000 15 1 0 -1.722113 1.128641 2.125852 16 6 0 -0.950500 -0.757970 1.382692 17 1 0 0.051923 -1.137073 1.721267 18 1 0 -1.698755 -1.131314 2.137076 19 6 0 1.497510 1.136168 -0.209075 20 6 0 1.496761 -1.143985 -0.217865 21 8 0 2.130086 -0.006102 0.321445 22 8 0 1.949407 2.212968 0.145748 23 8 0 1.949449 -2.223624 0.127308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099443 0.000000 3 C 1.396577 2.171390 0.000000 4 H 2.170715 2.509455 1.099486 0.000000 5 C 2.394593 3.395432 1.394766 2.173075 0.000000 6 H 3.396279 4.309738 2.171148 2.513882 1.102296 7 C 1.394114 2.172718 2.393035 3.394022 2.710832 8 H 2.173056 2.517596 3.396749 4.311267 3.801105 9 C 2.984604 3.767500 2.634721 3.266585 2.170246 10 H 3.273153 3.884724 2.639317 2.892471 2.421584 11 C 2.634690 3.266097 2.986854 3.772795 2.921259 12 H 2.645590 2.898276 3.283995 3.900142 3.632795 13 C 2.493276 3.470473 2.886781 3.981075 2.518331 14 H 3.396771 4.313986 3.840244 4.937762 3.299094 15 H 2.968394 3.803304 3.455250 4.481215 3.251922 16 C 2.891095 3.985822 2.494786 3.471623 1.489422 17 H 3.837518 4.934466 3.395753 4.314103 2.155090 18 H 3.472841 4.501742 2.979188 3.813050 2.118214 19 C 3.784428 4.495030 4.182749 5.091178 3.764289 20 C 4.184126 5.089789 3.783081 4.491893 2.830507 21 O 4.539098 5.411629 4.536756 5.409420 3.705106 22 O 4.529019 5.124319 5.166272 6.113433 4.833887 23 O 5.169005 6.112264 4.528258 5.119456 3.375392 6 7 8 9 10 6 H 0.000000 7 C 3.801413 0.000000 8 H 4.882146 1.102158 0.000000 9 C 2.559324 2.921982 3.665920 0.000000 10 H 2.501967 3.626813 4.403802 1.092462 0.000000 11 C 3.666377 2.168570 2.556807 1.412696 2.237204 12 H 4.409956 2.421758 2.499462 2.236596 2.696995 13 C 3.507753 1.489969 2.205524 3.194904 4.057789 14 H 4.176813 2.155145 2.486085 3.417774 4.436155 15 H 4.209744 2.117254 2.594878 4.280295 5.074866 16 C 2.207294 2.519711 3.506385 2.833520 3.513583 17 H 2.493623 3.292014 4.164528 2.886198 3.658886 18 H 2.592307 3.263049 4.218816 3.886953 4.436368 19 C 4.453476 2.832199 2.955831 2.331209 3.347993 20 C 2.953233 3.771650 4.459713 1.487674 2.247776 21 O 4.100131 3.712172 4.107555 2.359883 3.342710 22 O 5.594010 3.374213 3.112049 3.540210 4.535513 23 O 3.111313 4.844127 5.602866 2.503153 2.931081 11 12 13 14 15 11 C 0.000000 12 H 1.092675 0.000000 13 C 2.834663 3.515347 0.000000 14 H 2.897667 3.665499 1.123755 0.000000 15 H 3.887982 4.437608 1.126304 1.800419 0.000000 16 C 3.187057 4.055544 1.522165 2.180468 2.169556 17 H 3.394748 4.417283 2.180070 2.293185 2.905918 18 H 4.276560 5.080257 2.170328 2.898302 2.260104 19 C 1.488121 2.247651 2.950381 2.430100 3.977174 20 C 2.331416 3.345812 3.497396 3.350674 4.584647 21 O 2.360251 3.341029 3.355854 2.780263 4.402609 22 O 2.503371 2.931659 3.476655 2.701471 4.310063 23 O 3.540444 4.532749 4.354444 4.202593 5.358379 16 17 18 19 20 16 C 0.000000 17 H 1.123924 0.000000 18 H 1.126219 1.799391 0.000000 19 C 3.480550 3.314146 4.567495 0.000000 20 C 2.949555 2.418230 3.969538 2.280170 0.000000 21 O 3.343883 2.749064 4.384363 1.409391 1.409515 22 O 4.331970 4.159986 5.334670 1.220495 3.406792 23 O 3.483365 2.705901 4.306008 3.406699 1.220529 21 22 23 21 O 0.000000 22 O 2.233335 0.000000 23 O 2.233320 4.436630 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 -2.309856 0.684517 -0.671619 2 1 0 -2.918563 1.232870 -1.404803 3 6 0 -2.303212 -0.712001 -0.660658 4 1 0 -2.908571 -1.276482 -1.384379 5 6 0 -1.364180 -1.359396 0.142132 6 1 0 -1.200753 -2.444997 0.043043 7 6 0 -1.379634 1.351334 0.124369 8 1 0 -1.224110 2.437015 0.015462 9 6 0 0.295318 -0.708665 -1.095842 10 1 0 -0.063598 -1.354502 -1.900546 11 6 0 0.289882 0.704017 -1.098901 12 1 0 -0.066888 1.342472 -1.910706 13 6 0 -0.978985 0.767049 1.435132 14 1 0 0.023711 1.165382 1.749391 15 1 0 -1.718364 1.131280 2.202734 16 6 0 -0.962466 -0.755007 1.442793 17 1 0 0.052583 -1.127622 1.749451 18 1 0 -1.683268 -1.128457 2.223401 19 6 0 1.421553 1.143568 -0.238308 20 6 0 1.431991 -1.136577 -0.236749 21 8 0 2.077205 0.006900 0.275978 22 8 0 1.879601 2.224213 0.096366 23 8 0 1.901363 -2.212363 0.098013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202058 0.8793527 0.6745115 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 424.5982727689 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= 228.204534 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.964136 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.556D-01 DiagD=T ESCF= 7.974023 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.262114 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199462 Diff= 0.206D+01 RMSDP= 0.247D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.318591 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.371D-02 DiagD=F ESCF= -1.458185 Diff=-0.140D+00 RMSDP= 0.296D-03. It= 8 PL= 0.135D-02 DiagD=F ESCF= -1.372870 Diff= 0.853D-01 RMSDP= 0.187D-03. It= 9 PL= 0.865D-03 DiagD=F ESCF= -1.373515 Diff=-0.645D-03 RMSDP= 0.237D-03. It= 10 PL= 0.193D-03 DiagD=F ESCF= -1.374190 Diff=-0.676D-03 RMSDP= 0.348D-04. It= 11 PL= 0.918D-04 DiagD=F ESCF= -1.373834 Diff= 0.357D-03 RMSDP= 0.215D-04. It= 12 PL= 0.684D-04 DiagD=F ESCF= -1.373842 Diff=-0.771D-05 RMSDP= 0.350D-04. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.373855 Diff=-0.133D-04 RMSDP= 0.614D-05. It= 14 PL= 0.106D-04 DiagD=F ESCF= -1.373848 Diff= 0.642D-05 RMSDP= 0.409D-05. It= 15 PL= 0.724D-05 DiagD=F ESCF= -1.373849 Diff=-0.257D-06 RMSDP= 0.804D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.373849 Diff=-0.643D-06 RMSDP= 0.118D-05. It= 17 PL= 0.210D-05 DiagD=F ESCF= -1.373849 Diff= 0.344D-06 RMSDP= 0.742D-06. It= 18 PL= 0.136D-05 DiagD=F ESCF= -1.373849 Diff=-0.865D-08 RMSDP= 0.142D-05. It= 19 PL= 0.323D-06 DiagD=F ESCF= -1.373849 Diff=-0.205D-07 RMSDP= 0.233D-06. 4-point extrapolation. It= 20 PL= 0.420D-06 DiagD=F ESCF= -1.373849 Diff= 0.103D-07 RMSDP= 0.150D-06. It= 21 PL= 0.334D-06 DiagD=F ESCF= -1.373849 Diff= 0.753D-09 RMSDP= 0.686D-06. It= 22 PL= 0.240D-06 DiagD=F ESCF= -1.373849 Diff=-0.509D-08 RMSDP= 0.587D-07. Energy= -0.050489010542 NIter= 23. Dipole moment= -2.082501 -0.007729 -0.697900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454542 -0.000546867 -0.000312517 2 1 -0.000053460 -0.000035743 -0.000007197 3 6 -0.000131695 0.000262784 -0.000189076 4 1 0.000001938 -0.000036210 0.000006499 5 6 0.000369239 0.000034861 -0.000506949 6 1 0.000051981 0.000009358 0.000234288 7 6 0.001209493 0.000124001 0.000407536 8 1 -0.000144976 0.000068593 -0.000072479 9 6 -0.000529162 0.001961953 0.000273627 10 1 0.000190028 0.000182155 -0.000189548 11 6 -0.000249748 -0.001961884 0.000135872 12 1 0.000006568 -0.000162162 0.000017508 13 6 -0.000258079 0.000016055 0.000114501 14 1 0.000185856 -0.000051649 -0.000192597 15 1 0.000067687 0.000045292 0.000047026 16 6 -0.000059908 0.000069253 0.000169687 17 1 0.000114659 -0.000019770 -0.000158308 18 1 -0.000058334 0.000040122 -0.000034972 19 6 -0.000271019 -0.000202131 -0.000008275 20 6 -0.000135499 0.000146510 0.000101277 21 8 0.000332009 0.000011486 0.000122199 22 8 -0.000071120 0.000093468 0.000029058 23 8 -0.000111917 -0.000049476 0.000012839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961953 RMS 0.000411591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002045766 RMS 0.000230807 Search for a saddle point. Step number 28 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.04121 0.00169 0.00504 0.00940 0.01010 Eigenvalues --- 0.01225 0.01259 0.01727 0.01884 0.02079 Eigenvalues --- 0.02286 0.02394 0.02566 0.02706 0.03619 Eigenvalues --- 0.03919 0.04051 0.04490 0.04759 0.04977 Eigenvalues --- 0.05724 0.06968 0.07427 0.07876 0.07908 Eigenvalues --- 0.07999 0.08275 0.09033 0.09810 0.10057 Eigenvalues --- 0.10340 0.12660 0.12769 0.13405 0.16247 Eigenvalues --- 0.17058 0.17243 0.20665 0.24167 0.27558 Eigenvalues --- 0.27785 0.29399 0.29658 0.31858 0.32098 Eigenvalues --- 0.32319 0.32739 0.34063 0.36297 0.36437 Eigenvalues --- 0.36496 0.37122 0.37805 0.40699 0.45125 Eigenvalues --- 0.46020 0.54041 0.56645 0.74370 0.75773 Eigenvalues --- 0.90081 1.24505 1.263061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00160 0.07827 -0.09935 0.00089 -0.10643 R6 R7 R8 R9 R10 1 -0.01588 0.41650 0.16389 -0.00975 0.18592 R11 R12 R13 R14 R15 1 0.24428 -0.01042 0.40301 0.18214 -0.00668 R16 R17 R18 R19 R20 1 0.15232 0.23528 -0.03197 -0.10725 0.03110 R21 R22 R23 R24 R25 1 -0.01991 0.03546 -0.00097 0.00035 0.00362 R26 R27 R28 R29 R30 1 0.00450 0.00020 -0.00017 0.02566 0.00943 R31 R32 R33 A1 A2 1 -0.00125 0.00852 -0.00100 -0.03109 0.02204 A3 A4 A5 A6 A7 1 0.00452 -0.03171 0.01161 0.01728 0.00353 A8 A9 A10 A11 A12 1 0.04023 0.01328 0.02054 0.03821 -0.00337 A13 A14 A15 A16 A17 1 0.06057 0.02804 0.01873 0.06065 0.01399 A18 A19 A20 A21 A22 1 0.03178 -0.00141 -0.00905 0.00533 0.00331 A23 A24 A25 A26 A27 1 0.00302 -0.00166 0.00311 0.00036 -0.00484 A28 A29 A30 A31 A32 1 -0.00009 0.00088 0.00029 -0.01087 0.00643 A33 A34 A35 A36 A37 1 0.00453 -0.01156 0.01100 0.00067 -0.00918 D1 D2 D3 D4 D5 1 0.00333 -0.01348 0.03128 0.01446 -0.03620 D6 D7 D8 D9 D10 1 0.11797 -0.06958 0.08459 0.06220 -0.10133 D11 D12 D13 D14 D15 1 0.04037 -0.12316 0.08620 0.08374 0.08590 D16 D17 D18 D19 D20 1 -0.06788 -0.07034 -0.06818 -0.08593 -0.08776 D21 D22 D23 D24 D25 1 -0.09278 0.06596 0.06413 0.05911 -0.00414 D26 D27 D28 D29 D30 1 -0.22214 0.21826 0.00026 0.18912 0.14634 D31 D32 D33 D34 D35 1 -0.02970 -0.07247 0.02926 0.06540 -0.18456 D36 D37 D38 D39 D40 1 -0.14842 0.00827 0.01097 0.01178 0.00385 D41 D42 D43 D44 D45 1 0.00654 0.00735 -0.00091 0.00179 0.00260 D46 D47 D48 D49 1 -0.04807 -0.07659 0.04833 0.08208 RFO step: Lambda0=1.562415892D-06 Lambda=-2.97939073D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690617 RMS(Int)= 0.00002578 Iteration 2 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00002 0.00000 0.00005 0.00005 2.07770 R2 2.63915 -0.00030 0.00000 0.00038 0.00038 2.63953 R3 2.63449 0.00075 0.00000 0.00050 0.00050 2.63499 R4 2.07773 0.00001 0.00000 -0.00003 -0.00003 2.07770 R5 2.63573 0.00006 0.00000 -0.00063 -0.00063 2.63509 R6 2.08304 -0.00012 0.00000 -0.00009 -0.00009 2.08294 R7 4.10117 -0.00013 0.00000 0.00071 0.00070 4.10187 R8 4.57613 -0.00008 0.00000 0.00356 0.00356 4.57969 R9 2.81460 0.00015 0.00000 0.00057 0.00057 2.81517 R10 5.34888 -0.00024 0.00000 -0.00357 -0.00357 5.34531 R11 4.83642 0.00018 0.00000 0.00225 0.00225 4.83867 R12 2.08278 -0.00003 0.00000 0.00016 0.00015 2.08293 R13 4.09800 -0.00013 0.00000 0.00302 0.00302 4.10102 R14 4.57646 -0.00019 0.00000 0.00353 0.00353 4.57998 R15 2.81563 -0.00011 0.00000 -0.00037 -0.00037 2.81526 R16 5.35208 -0.00028 0.00000 -0.00725 -0.00725 5.34483 R17 4.83166 0.00015 0.00000 0.00635 0.00635 4.83801 R18 2.06445 0.00001 0.00000 0.00014 0.00014 2.06459 R19 2.66961 -0.00205 0.00000 -0.00454 -0.00454 2.66507 R20 2.81130 0.00020 0.00000 0.00076 0.00076 2.81205 R21 2.06486 -0.00003 0.00000 -0.00024 -0.00024 2.06461 R22 2.81214 0.00012 0.00000 0.00007 0.00007 2.81221 R23 2.12359 0.00005 0.00000 0.00052 0.00052 2.12411 R24 2.12841 0.00000 0.00000 -0.00030 -0.00030 2.12811 R25 2.87648 -0.00012 0.00000 -0.00021 -0.00021 2.87626 R26 4.59222 -0.00013 0.00000 -0.02840 -0.02840 4.56383 R27 2.12391 0.00002 0.00000 0.00019 0.00019 2.12410 R28 2.12824 0.00000 0.00000 -0.00012 -0.00012 2.12813 R29 4.56979 -0.00015 0.00000 -0.00337 -0.00337 4.56642 R30 2.66336 -0.00001 0.00000 0.00043 0.00043 2.66379 R31 2.30640 0.00006 0.00000 0.00001 0.00001 2.30642 R32 2.66360 -0.00001 0.00000 0.00024 0.00024 2.66384 R33 2.30647 0.00001 0.00000 -0.00003 -0.00003 2.30643 A1 2.10204 -0.00006 0.00000 -0.00069 -0.00069 2.10135 A2 2.10787 0.00007 0.00000 -0.00011 -0.00011 2.10775 A3 2.06080 -0.00001 0.00000 0.00071 0.00070 2.06151 A4 2.10087 0.00011 0.00000 0.00043 0.00043 2.10130 A5 2.06220 -0.00014 0.00000 -0.00067 -0.00067 2.06152 A6 2.10743 0.00003 0.00000 0.00035 0.00035 2.10778 A7 2.10042 0.00013 0.00000 0.00246 0.00246 2.10288 A8 2.08962 0.00011 0.00000 -0.00058 -0.00058 2.08904 A9 2.02434 -0.00025 0.00000 -0.00231 -0.00230 2.02204 A10 2.10470 -0.00014 0.00000 -0.00185 -0.00185 2.10285 A11 2.08765 0.00005 0.00000 0.00144 0.00143 2.08908 A12 2.02113 0.00009 0.00000 0.00078 0.00079 2.02192 A13 2.19976 -0.00025 0.00000 -0.00084 -0.00084 2.19892 A14 2.10174 -0.00002 0.00000 -0.00012 -0.00012 2.10162 A15 1.86693 0.00019 0.00000 0.00035 0.00034 1.86727 A16 2.19835 -0.00022 0.00000 0.00039 0.00039 2.19873 A17 1.86627 0.00021 0.00000 0.00090 0.00090 1.86717 A18 2.10061 -0.00003 0.00000 0.00091 0.00091 2.10152 A19 1.92511 0.00001 0.00000 -0.00107 -0.00107 1.92404 A20 1.87153 0.00009 0.00000 0.00153 0.00153 1.87306 A21 1.98173 -0.00016 0.00000 -0.00042 -0.00044 1.98129 A22 1.85514 -0.00001 0.00000 -0.00004 -0.00004 1.85510 A23 1.92128 0.00000 0.00000 -0.00107 -0.00107 1.92021 A24 1.90398 0.00008 0.00000 0.00121 0.00122 1.90520 A25 1.98061 0.00009 0.00000 0.00068 0.00067 1.98128 A26 1.92551 -0.00005 0.00000 -0.00141 -0.00141 1.92410 A27 1.87350 -0.00003 0.00000 -0.00050 -0.00049 1.87301 A28 1.92057 -0.00007 0.00000 -0.00030 -0.00030 1.92027 A29 1.90510 0.00002 0.00000 0.00005 0.00005 1.90516 A30 1.85352 0.00004 0.00000 0.00156 0.00156 1.85508 A31 1.90348 0.00009 0.00000 -0.00015 -0.00015 1.90333 A32 2.35394 -0.00013 0.00000 -0.00029 -0.00029 2.35365 A33 2.02577 0.00004 0.00000 0.00043 0.00043 2.02620 A34 1.90336 0.00007 0.00000 -0.00003 -0.00004 1.90332 A35 2.35427 -0.00014 0.00000 -0.00054 -0.00054 2.35373 A36 2.02555 0.00007 0.00000 0.00058 0.00058 2.02613 A37 1.88450 -0.00056 0.00000 -0.00096 -0.00096 1.88354 D1 -0.00207 -0.00003 0.00000 0.00242 0.00242 0.00035 D2 2.97030 -0.00003 0.00000 0.00316 0.00316 2.97346 D3 -2.97589 0.00002 0.00000 0.00307 0.00307 -2.97282 D4 -0.00352 0.00002 0.00000 0.00381 0.00381 0.00029 D5 -0.02341 -0.00007 0.00000 0.00023 0.00023 -0.02318 D6 2.70943 -0.00004 0.00000 0.00147 0.00147 2.71090 D7 2.94982 -0.00013 0.00000 -0.00048 -0.00047 2.94935 D8 -0.60052 -0.00010 0.00000 0.00076 0.00076 -0.59975 D9 -2.94635 -0.00005 0.00000 -0.00290 -0.00291 -2.94925 D10 0.60070 0.00002 0.00000 -0.00117 -0.00117 0.59953 D11 0.02536 -0.00004 0.00000 -0.00215 -0.00215 0.02321 D12 -2.71078 0.00003 0.00000 -0.00042 -0.00042 -2.71119 D13 -0.56690 -0.00012 0.00000 -0.00717 -0.00717 -0.57406 D14 -2.73125 -0.00005 0.00000 -0.00618 -0.00618 -2.73744 D15 1.53960 -0.00006 0.00000 -0.00702 -0.00702 1.53257 D16 2.96307 -0.00013 0.00000 -0.00656 -0.00656 2.95650 D17 0.79871 -0.00006 0.00000 -0.00558 -0.00558 0.79313 D18 -1.21362 -0.00007 0.00000 -0.00642 -0.00642 -1.22004 D19 2.74835 -0.00008 0.00000 -0.01151 -0.01152 2.73683 D20 -1.52189 -0.00003 0.00000 -0.01127 -0.01127 -1.53315 D21 0.58254 0.00003 0.00000 -0.00896 -0.00895 0.57358 D22 -0.78307 -0.00010 0.00000 -0.01095 -0.01095 -0.79402 D23 1.22988 -0.00005 0.00000 -0.01070 -0.01070 1.21918 D24 -2.94888 0.00001 0.00000 -0.00839 -0.00839 -2.95727 D25 -0.00931 0.00006 0.00000 0.00846 0.00845 -0.00086 D26 -2.64224 0.00014 0.00000 0.00378 0.00378 -2.63846 D27 2.63033 -0.00008 0.00000 0.00725 0.00725 2.63758 D28 -0.00260 0.00000 0.00000 0.00258 0.00257 -0.00002 D29 2.68790 -0.00021 0.00000 -0.00618 -0.00618 2.68172 D30 -0.45026 -0.00019 0.00000 -0.00691 -0.00691 -0.45718 D31 0.01440 0.00001 0.00000 -0.00479 -0.00479 0.00960 D32 -3.12377 0.00004 0.00000 -0.00552 -0.00553 -3.12930 D33 -0.01001 0.00000 0.00000 0.00044 0.00045 -0.00956 D34 3.12839 -0.00001 0.00000 0.00086 0.00086 3.12925 D35 -2.67714 0.00015 0.00000 -0.00373 -0.00373 -2.68087 D36 0.46126 0.00013 0.00000 -0.00332 -0.00332 0.45794 D37 -0.01066 -0.00002 0.00000 0.01105 0.01105 0.00040 D38 2.15638 -0.00008 0.00000 0.00947 0.00947 2.16585 D39 -2.09923 -0.00005 0.00000 0.01121 0.01121 -2.08802 D40 -2.17855 0.00008 0.00000 0.01361 0.01361 -2.16494 D41 -0.01151 0.00002 0.00000 0.01202 0.01202 0.00052 D42 2.01606 0.00005 0.00000 0.01376 0.01376 2.02983 D43 2.07536 0.00005 0.00000 0.01356 0.01356 2.08892 D44 -2.04079 -0.00001 0.00000 0.01198 0.01197 -2.02881 D45 -0.01322 0.00001 0.00000 0.01372 0.01372 0.00050 D46 0.01904 0.00000 0.00000 -0.00347 -0.00347 0.01557 D47 -3.12004 0.00001 0.00000 -0.00379 -0.00379 -3.12383 D48 -0.02067 0.00000 0.00000 0.00508 0.00508 -0.01558 D49 3.11823 -0.00002 0.00000 0.00566 0.00566 3.12388 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.030143 0.001800 NO RMS Displacement 0.006909 0.001200 NO Predicted change in Energy=-1.417103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219899 0.698185 -0.766694 2 1 0 -2.802706 1.254386 -1.514898 3 6 0 -2.219887 -0.698593 -0.766445 4 1 0 -2.802442 -1.255027 -1.514676 5 6 0 -1.312352 -1.355584 0.063725 6 1 0 -1.150080 -2.441456 -0.033735 7 6 0 -1.312162 1.355449 0.062951 8 1 0 -1.150013 2.441296 -0.034899 9 6 0 0.392521 -0.705337 -1.111933 10 1 0 0.062555 -1.347453 -1.931960 11 6 0 0.392465 0.704958 -1.112095 12 1 0 0.063103 1.346696 -1.932674 13 6 0 -0.952963 0.761275 1.381037 14 1 0 0.046831 1.145925 1.721472 15 1 0 -1.706162 1.131330 2.132005 16 6 0 -0.953368 -0.760776 1.381533 17 1 0 0.046019 -1.145799 1.722725 18 1 0 -1.707156 -1.129898 2.132384 19 6 0 1.494567 1.139722 -0.211557 20 6 0 1.494580 -1.139936 -0.211403 21 8 0 2.128647 -0.000052 0.323123 22 8 0 1.943151 2.218619 0.141121 23 8 0 1.943210 -2.218742 0.141524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099469 0.000000 3 C 1.396778 2.171172 0.000000 4 H 2.171145 2.509414 1.099472 0.000000 5 C 2.393994 3.394871 1.394432 2.172977 0.000000 6 H 3.396923 4.310947 2.172308 2.516167 1.102247 7 C 1.394379 2.172910 2.393940 3.394764 2.711033 8 H 2.172238 2.516057 3.396865 4.310808 3.801629 9 C 2.985599 3.769929 2.635163 3.266825 2.170618 10 H 3.279035 3.892714 2.643670 2.896701 2.423468 11 C 2.635108 3.266992 2.985601 3.769754 2.921436 12 H 2.644272 2.897571 3.279534 3.892946 3.630400 13 C 2.494365 3.471476 2.889289 3.983867 2.519041 14 H 3.395513 4.313434 3.837967 4.935138 3.294398 15 H 2.975567 3.810178 3.466056 4.493864 3.258468 16 C 2.889212 3.983747 2.494343 3.471510 1.489726 17 H 3.838212 4.935415 3.395628 4.313516 2.154406 18 H 3.465465 4.493073 2.975252 3.810034 2.118055 19 C 3.781586 4.492037 4.181444 5.088932 3.765784 20 C 4.181435 5.089062 3.781551 4.491789 2.828616 21 O 4.537080 5.410192 4.537055 5.410000 3.707456 22 O 4.524028 5.118134 5.163786 6.109708 4.835206 23 O 5.163797 6.109834 4.524007 5.117906 3.368944 6 7 8 9 10 6 H 0.000000 7 C 3.801592 0.000000 8 H 4.882752 1.102239 0.000000 9 C 2.560515 2.921153 3.666157 0.000000 10 H 2.504114 3.629765 4.407241 1.092536 0.000000 11 C 3.666364 2.170167 2.560167 1.410295 2.234594 12 H 4.407706 2.423623 2.504266 2.234495 2.694148 13 C 3.506839 1.489771 2.205940 3.190011 4.056348 14 H 4.169251 2.154404 2.489028 3.402184 4.423206 15 H 4.214791 2.118124 2.592448 4.277961 5.078242 16 C 2.205984 2.519087 3.506881 2.834053 3.515043 17 H 2.488882 3.294807 4.169771 2.889525 3.660281 18 H 2.592797 3.258147 4.214375 3.887736 4.438255 19 C 4.455403 2.828361 2.952813 2.330112 3.346114 20 C 2.952922 3.765637 4.455362 1.488075 2.248128 21 O 4.103395 3.707323 4.103410 2.360285 3.342099 22 O 5.595976 3.368714 3.106159 3.538942 4.533340 23 O 3.106246 4.835128 5.595990 2.503236 2.931782 11 12 13 14 15 11 C 0.000000 12 H 1.092546 0.000000 13 C 2.833558 3.515080 0.000000 14 H 2.888428 3.659694 1.124028 0.000000 15 H 3.887186 4.438277 1.126145 1.800482 0.000000 16 C 3.190269 4.056922 1.522052 2.179786 2.170248 17 H 3.403164 4.424338 2.179828 2.291725 2.902235 18 H 4.278054 5.078586 2.170223 2.902532 2.261228 19 C 1.488159 2.248149 2.944483 2.415074 3.966992 20 C 2.330137 3.345929 3.484385 3.325229 4.571101 21 O 2.360343 3.341979 3.345911 2.757282 4.388376 22 O 2.503267 2.931801 3.471126 2.691506 4.296894 23 O 3.538982 4.533150 4.336440 4.172945 5.338812 16 17 18 19 20 16 C 0.000000 17 H 1.124024 0.000000 18 H 1.126156 1.800472 0.000000 19 C 3.484568 3.326160 4.571244 0.000000 20 C 2.945107 2.416446 3.967941 2.279658 0.000000 21 O 3.346304 2.758434 4.389005 1.409619 1.409643 22 O 4.336500 4.173713 5.338767 1.220503 3.406667 23 O 3.471808 2.692719 4.298172 3.406644 1.220511 21 22 23 21 O 0.000000 22 O 2.233839 0.000000 23 O 2.233819 4.437360 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 2.306661 -0.698380 -0.663351 2 1 0 2.915291 -1.254686 -1.390624 3 6 0 2.306676 0.698398 -0.663272 4 1 0 2.915083 1.254728 -1.390717 5 6 0 1.370650 1.355510 0.134536 6 1 0 1.211917 2.441373 0.031322 7 6 0 1.370418 -1.355523 0.134086 8 1 0 1.211766 -2.441379 0.030752 9 6 0 -0.292035 0.705154 -1.100009 10 1 0 0.066454 1.347163 -1.908060 11 6 0 -0.292009 -0.705140 -1.099997 12 1 0 0.065863 -1.346986 -1.908465 13 6 0 0.965308 -0.761180 1.438716 14 1 0 -0.045802 -1.145767 1.743987 15 1 0 1.691744 -1.131159 2.215639 16 6 0 0.965734 0.760871 1.439040 17 1 0 -0.044976 1.145957 1.744988 18 1 0 1.692782 1.130069 2.215777 19 6 0 -1.424975 -1.139770 -0.238543 20 6 0 -1.424936 1.139888 -0.238668 21 8 0 -2.077356 0.000083 0.273471 22 8 0 -1.885658 -2.218614 0.098346 23 8 0 -1.885619 2.218746 0.098205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201099 0.8809491 0.6754748 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 424.7400004548 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= 228.165563 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.942514 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.556D-01 DiagD=T ESCF= 7.973453 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.253464 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198610 Diff= 0.205D+01 RMSDP= 0.248D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.318466 Diff=-0.120D+00 RMSDP= 0.340D-02. It= 7 PL= 0.371D-02 DiagD=F ESCF= -1.459460 Diff=-0.141D+00 RMSDP= 0.298D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373237 Diff= 0.862D-01 RMSDP= 0.189D-03. It= 9 PL= 0.858D-03 DiagD=F ESCF= -1.373892 Diff=-0.655D-03 RMSDP= 0.240D-03. It= 10 PL= 0.191D-03 DiagD=F ESCF= -1.374580 Diff=-0.688D-03 RMSDP= 0.355D-04. It= 11 PL= 0.912D-04 DiagD=F ESCF= -1.374219 Diff= 0.362D-03 RMSDP= 0.219D-04. It= 12 PL= 0.678D-04 DiagD=F ESCF= -1.374227 Diff=-0.802D-05 RMSDP= 0.359D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.374241 Diff=-0.140D-04 RMSDP= 0.632D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374234 Diff= 0.672D-05 RMSDP= 0.420D-05. It= 15 PL= 0.745D-05 DiagD=F ESCF= -1.374234 Diff=-0.272D-06 RMSDP= 0.830D-05. It= 16 PL= 0.146D-05 DiagD=F ESCF= -1.374235 Diff=-0.685D-06 RMSDP= 0.120D-05. It= 17 PL= 0.213D-05 DiagD=F ESCF= -1.374234 Diff= 0.369D-06 RMSDP= 0.754D-06. It= 18 PL= 0.139D-05 DiagD=F ESCF= -1.374234 Diff=-0.893D-08 RMSDP= 0.144D-05. It= 19 PL= 0.336D-06 DiagD=F ESCF= -1.374234 Diff=-0.212D-07 RMSDP= 0.237D-06. 4-point extrapolation. It= 20 PL= 0.422D-06 DiagD=F ESCF= -1.374234 Diff= 0.107D-07 RMSDP= 0.152D-06. It= 21 PL= 0.351D-06 DiagD=F ESCF= -1.374234 Diff= 0.788D-09 RMSDP= 0.707D-06. It= 22 PL= 0.272D-06 DiagD=F ESCF= -1.374234 Diff=-0.543D-08 RMSDP= 0.625D-07. Energy= -0.050503173654 NIter= 23. Dipole moment= 2.074529 -0.000084 -0.700128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014258 -0.000067108 -0.000014168 2 1 0.000000219 -0.000004852 -0.000007280 3 6 0.000024256 0.000026501 0.000026160 4 1 -0.000003079 0.000000886 0.000004530 5 6 -0.000014775 0.000031288 -0.000047733 6 1 0.000002633 0.000011387 -0.000012786 7 6 0.000030566 0.000000161 0.000031142 8 1 0.000005806 0.000000148 -0.000014907 9 6 -0.000050249 0.000140032 0.000034318 10 1 0.000016025 0.000009490 -0.000017226 11 6 0.000005015 -0.000154971 0.000026818 12 1 -0.000005299 0.000000921 -0.000000687 13 6 0.000007392 0.000003405 -0.000004896 14 1 -0.000013495 0.000005505 0.000018802 15 1 -0.000001757 -0.000001699 0.000001814 16 6 0.000001877 -0.000000770 0.000009466 17 1 -0.000002239 0.000000053 0.000001127 18 1 0.000000185 -0.000001106 0.000003261 19 6 -0.000000290 -0.000010069 -0.000055866 20 6 0.000010116 -0.000001895 -0.000009703 21 8 0.000002399 0.000002590 0.000034079 22 8 0.000003390 0.000004820 0.000000587 23 8 -0.000004437 0.000005285 -0.000006849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154971 RMS 0.000031202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149637 RMS 0.000017688 Search for a saddle point. Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.04235 0.00051 0.00782 0.00960 0.01033 Eigenvalues --- 0.01135 0.01260 0.01710 0.01853 0.02074 Eigenvalues --- 0.02230 0.02429 0.02566 0.02700 0.03612 Eigenvalues --- 0.03886 0.04049 0.04490 0.04746 0.04988 Eigenvalues --- 0.05726 0.06982 0.07424 0.07868 0.07907 Eigenvalues --- 0.07997 0.08272 0.09057 0.09834 0.10068 Eigenvalues --- 0.10345 0.12661 0.12777 0.13405 0.16255 Eigenvalues --- 0.17057 0.17251 0.20670 0.24198 0.27585 Eigenvalues --- 0.27803 0.29470 0.29875 0.31869 0.32097 Eigenvalues --- 0.32320 0.32885 0.34090 0.36365 0.36439 Eigenvalues --- 0.36503 0.37288 0.38473 0.40879 0.45125 Eigenvalues --- 0.46120 0.54251 0.56862 0.74484 0.75783 Eigenvalues --- 0.90106 1.24506 1.262951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00170 0.07855 -0.10243 0.00083 -0.10757 R6 R7 R8 R9 R10 1 -0.01545 0.41570 0.16326 -0.01138 0.19066 R11 R12 R13 R14 R15 1 0.23823 -0.01002 0.40280 0.17903 -0.00487 R16 R17 R18 R19 R20 1 0.15609 0.23114 -0.03087 -0.10293 0.03084 R21 R22 R23 R24 R25 1 -0.01919 0.03510 -0.00140 0.00058 0.00400 R26 R27 R28 R29 R30 1 0.01556 -0.00014 -0.00002 0.03596 0.00899 R31 R32 R33 A1 A2 1 -0.00120 0.00828 -0.00095 -0.03092 0.02116 A3 A4 A5 A6 A7 1 0.00500 -0.03279 0.01168 0.01811 0.00172 A8 A9 A10 A11 A12 1 0.03995 0.01600 0.02137 0.03772 -0.00279 A13 A14 A15 A16 A17 1 0.06113 0.02717 0.01799 0.06187 0.01362 A18 A19 A20 A21 A22 1 0.03053 0.00018 -0.00988 0.00573 0.00209 A23 A24 A25 A26 A27 1 0.00363 -0.00236 0.00234 0.00176 -0.00520 A28 A29 A30 A31 A32 1 0.00030 0.00077 -0.00027 -0.01110 0.00719 A33 A34 A35 A36 A37 1 0.00398 -0.01170 0.01198 -0.00019 -0.00806 D1 D2 D3 D4 D5 1 0.00221 -0.01579 0.03167 0.01366 -0.03579 D6 D7 D8 D9 D10 1 0.12148 -0.07061 0.08666 0.06691 -0.09869 D11 D12 D13 D14 D15 1 0.04371 -0.12189 0.08251 0.07904 0.08133 D16 D17 D18 D19 D20 1 -0.07210 -0.07557 -0.07328 -0.08709 -0.09001 D21 D22 D23 D24 D25 1 -0.09623 0.06807 0.06515 0.05893 0.00246 D26 D27 D28 D29 D30 1 -0.21655 0.22172 0.00271 0.18919 0.14516 D31 D32 D33 D34 D35 1 -0.02732 -0.07135 0.02274 0.05850 -0.19285 D36 D37 D38 D39 D40 1 -0.15708 0.01236 0.01662 0.01690 0.00511 D41 D42 D43 D44 D45 1 0.00938 0.00966 0.00190 0.00616 0.00644 D46 D47 D48 D49 1 -0.04000 -0.06824 0.04170 0.07648 RFO step: Lambda0=2.283698966D-09 Lambda=-3.29677518D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185300 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R2 2.63953 -0.00006 0.00000 -0.00003 -0.00003 2.63950 R3 2.63499 0.00003 0.00000 0.00007 0.00007 2.63507 R4 2.07770 0.00000 0.00000 0.00002 0.00002 2.07772 R5 2.63509 -0.00005 0.00000 -0.00022 -0.00022 2.63487 R6 2.08294 -0.00001 0.00000 -0.00005 -0.00005 2.08289 R7 4.10187 -0.00001 0.00000 0.00014 0.00014 4.10201 R8 4.57969 -0.00001 0.00000 0.00100 0.00100 4.58069 R9 2.81517 0.00002 0.00000 0.00020 0.00020 2.81538 R10 5.34531 -0.00001 0.00000 -0.00091 -0.00091 5.34440 R11 4.83867 0.00000 0.00000 0.00043 0.00043 4.83911 R12 2.08293 0.00000 0.00000 -0.00001 -0.00001 2.08292 R13 4.10102 0.00000 0.00000 0.00054 0.00054 4.10156 R14 4.57998 -0.00001 0.00000 -0.00030 -0.00030 4.57968 R15 2.81526 -0.00001 0.00000 -0.00021 -0.00021 2.81505 R16 5.34483 -0.00001 0.00000 0.00054 0.00054 5.34537 R17 4.83801 0.00000 0.00000 -0.00036 -0.00036 4.83765 R18 2.06459 0.00000 0.00000 -0.00004 -0.00004 2.06456 R19 2.66507 -0.00015 0.00000 -0.00094 -0.00094 2.66413 R20 2.81205 0.00001 0.00000 0.00010 0.00010 2.81215 R21 2.06461 0.00001 0.00000 0.00003 0.00003 2.06465 R22 2.81221 -0.00001 0.00000 0.00012 0.00012 2.81233 R23 2.12411 0.00000 0.00000 -0.00003 -0.00003 2.12408 R24 2.12811 0.00000 0.00000 0.00004 0.00004 2.12814 R25 2.87626 0.00000 0.00000 -0.00001 -0.00001 2.87625 R26 4.56383 0.00002 0.00000 0.00470 0.00470 4.56853 R27 2.12410 0.00000 0.00000 0.00005 0.00005 2.12414 R28 2.12813 0.00000 0.00000 -0.00004 -0.00004 2.12808 R29 4.56642 0.00000 0.00000 -0.00561 -0.00561 4.56081 R30 2.66379 0.00000 0.00000 0.00010 0.00010 2.66389 R31 2.30642 0.00001 0.00000 0.00000 0.00000 2.30641 R32 2.66384 0.00000 0.00000 0.00006 0.00006 2.66390 R33 2.30643 -0.00001 0.00000 -0.00001 -0.00001 2.30642 A1 2.10135 -0.00001 0.00000 -0.00011 -0.00011 2.10124 A2 2.10775 0.00001 0.00000 0.00019 0.00019 2.10795 A3 2.06151 0.00000 0.00000 -0.00010 -0.00010 2.06141 A4 2.10130 0.00000 0.00000 0.00003 0.00003 2.10133 A5 2.06152 0.00000 0.00000 0.00007 0.00007 2.06160 A6 2.10778 0.00000 0.00000 -0.00014 -0.00014 2.10765 A7 2.10288 -0.00002 0.00000 0.00009 0.00009 2.10297 A8 2.08904 0.00001 0.00000 0.00038 0.00038 2.08942 A9 2.02204 0.00000 0.00000 -0.00028 -0.00028 2.02175 A10 2.10285 -0.00001 0.00000 0.00006 0.00006 2.10291 A11 2.08908 0.00000 0.00000 -0.00021 -0.00021 2.08887 A12 2.02192 0.00001 0.00000 0.00019 0.00019 2.02211 A13 2.19892 -0.00002 0.00000 -0.00007 -0.00007 2.19885 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 1.86727 0.00001 0.00000 0.00012 0.00012 1.86740 A16 2.19873 -0.00001 0.00000 0.00003 0.00003 2.19876 A17 1.86717 0.00002 0.00000 0.00012 0.00012 1.86728 A18 2.10152 -0.00001 0.00000 -0.00005 -0.00005 2.10147 A19 1.92404 0.00000 0.00000 0.00009 0.00009 1.92413 A20 1.87306 0.00001 0.00000 -0.00020 -0.00020 1.87286 A21 1.98129 -0.00002 0.00000 -0.00009 -0.00009 1.98119 A22 1.85510 0.00000 0.00000 0.00017 0.00017 1.85527 A23 1.92021 0.00001 0.00000 0.00013 0.00013 1.92034 A24 1.90520 0.00000 0.00000 -0.00009 -0.00009 1.90511 A25 1.98128 -0.00001 0.00000 0.00004 0.00004 1.98131 A26 1.92410 0.00001 0.00000 -0.00021 -0.00021 1.92389 A27 1.87301 0.00000 0.00000 0.00030 0.00030 1.87331 A28 1.92027 0.00000 0.00000 -0.00009 -0.00009 1.92018 A29 1.90516 0.00000 0.00000 0.00009 0.00009 1.90525 A30 1.85508 0.00000 0.00000 -0.00012 -0.00012 1.85495 A31 1.90333 0.00000 0.00000 -0.00002 -0.00002 1.90331 A32 2.35365 0.00000 0.00000 -0.00003 -0.00003 2.35363 A33 2.02620 0.00000 0.00000 0.00005 0.00005 2.02624 A34 1.90332 0.00000 0.00000 -0.00001 -0.00001 1.90332 A35 2.35373 -0.00001 0.00000 -0.00010 -0.00010 2.35363 A36 2.02613 0.00000 0.00000 0.00011 0.00011 2.02624 A37 1.88354 -0.00004 0.00000 -0.00023 -0.00023 1.88331 D1 0.00035 0.00000 0.00000 -0.00070 -0.00070 -0.00035 D2 2.97346 -0.00001 0.00000 -0.00090 -0.00090 2.97256 D3 -2.97282 0.00000 0.00000 -0.00061 -0.00061 -2.97343 D4 0.00029 0.00000 0.00000 -0.00081 -0.00081 -0.00052 D5 -0.02318 -0.00001 0.00000 -0.00030 -0.00030 -0.02348 D6 2.71090 0.00000 0.00000 -0.00014 -0.00014 2.71077 D7 2.94935 -0.00001 0.00000 -0.00042 -0.00042 2.94892 D8 -0.59975 0.00000 0.00000 -0.00026 -0.00026 -0.60001 D9 -2.94925 0.00001 0.00000 0.00006 0.00006 -2.94919 D10 0.59953 0.00001 0.00000 -0.00041 -0.00041 0.59912 D11 0.02321 0.00000 0.00000 -0.00013 -0.00013 0.02308 D12 -2.71119 0.00000 0.00000 -0.00060 -0.00060 -2.71179 D13 -0.57406 -0.00001 0.00000 0.00267 0.00267 -0.57140 D14 -2.73744 0.00000 0.00000 0.00292 0.00292 -2.73451 D15 1.53257 0.00000 0.00000 0.00301 0.00301 1.53559 D16 2.95650 0.00000 0.00000 0.00214 0.00214 2.95865 D17 0.79313 0.00000 0.00000 0.00240 0.00240 0.79553 D18 -1.22004 0.00000 0.00000 0.00249 0.00249 -1.21755 D19 2.73683 0.00000 0.00000 0.00269 0.00269 2.73952 D20 -1.53315 0.00000 0.00000 0.00283 0.00283 -1.53033 D21 0.57358 0.00000 0.00000 0.00252 0.00252 0.57610 D22 -0.79402 0.00000 0.00000 0.00282 0.00282 -0.79119 D23 1.21918 0.00000 0.00000 0.00296 0.00296 1.22214 D24 -2.95727 0.00000 0.00000 0.00265 0.00265 -2.95462 D25 -0.00086 0.00001 0.00000 -0.00050 -0.00050 -0.00136 D26 -2.63846 0.00001 0.00000 -0.00070 -0.00070 -2.63915 D27 2.63758 -0.00001 0.00000 -0.00044 -0.00044 2.63713 D28 -0.00002 0.00000 0.00000 -0.00064 -0.00064 -0.00066 D29 2.68172 -0.00001 0.00000 0.00100 0.00100 2.68272 D30 -0.45718 -0.00001 0.00000 0.00093 0.00093 -0.45624 D31 0.00960 0.00001 0.00000 0.00096 0.00096 0.01057 D32 -3.12930 0.00001 0.00000 0.00090 0.00090 -3.12840 D33 -0.00956 -0.00001 0.00000 0.00012 0.00012 -0.00945 D34 3.12925 0.00000 0.00000 0.00025 0.00025 3.12950 D35 -2.68087 0.00000 0.00000 -0.00009 -0.00009 -2.68096 D36 0.45794 0.00001 0.00000 0.00004 0.00004 0.45798 D37 0.00040 0.00000 0.00000 -0.00349 -0.00349 -0.00309 D38 2.16585 0.00000 0.00000 -0.00381 -0.00381 2.16204 D39 -2.08802 0.00000 0.00000 -0.00396 -0.00396 -2.09198 D40 -2.16494 0.00000 0.00000 -0.00364 -0.00364 -2.16858 D41 0.00052 0.00000 0.00000 -0.00396 -0.00396 -0.00345 D42 2.02983 0.00000 0.00000 -0.00411 -0.00411 2.02572 D43 2.08892 0.00000 0.00000 -0.00386 -0.00386 2.08506 D44 -2.02881 0.00000 0.00000 -0.00419 -0.00419 -2.03300 D45 0.00050 0.00000 0.00000 -0.00433 -0.00433 -0.00383 D46 0.01557 0.00001 0.00000 0.00048 0.00048 0.01605 D47 -3.12383 0.00001 0.00000 0.00038 0.00038 -3.12345 D48 -0.01558 -0.00001 0.00000 -0.00088 -0.00088 -0.01647 D49 3.12388 -0.00001 0.00000 -0.00084 -0.00083 3.12305 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007291 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-1.637103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219841 0.698162 -0.767070 2 1 0 -2.802248 1.253850 -1.515969 3 6 0 -2.219904 -0.698600 -0.765998 4 1 0 -2.802593 -1.255478 -1.513807 5 6 0 -1.312222 -1.355188 0.064132 6 1 0 -1.149996 -2.441088 -0.032765 7 6 0 -1.312375 1.355762 0.062671 8 1 0 -1.149705 2.441461 -0.035885 9 6 0 0.392187 -0.705201 -1.112478 10 1 0 0.061728 -1.346589 -1.932851 11 6 0 0.392772 0.704597 -1.111775 12 1 0 0.063926 1.347024 -1.932047 13 6 0 -0.954322 0.762199 1.381218 14 1 0 0.044076 1.148755 1.723533 15 1 0 -1.709782 1.130655 2.130729 16 6 0 -0.951935 -0.759845 1.381463 17 1 0 0.048934 -1.143002 1.720485 18 1 0 -1.703298 -1.130560 2.133923 19 6 0 1.494658 1.138495 -0.210453 20 6 0 1.494201 -1.141041 -0.212407 21 8 0 2.128180 -0.001856 0.323794 22 8 0 1.943311 2.217054 0.143161 23 8 0 1.942708 -2.220380 0.139026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099471 0.000000 3 C 1.396763 2.171093 0.000000 4 H 2.171158 2.509329 1.099481 0.000000 5 C 2.393934 3.394699 1.394314 2.172796 0.000000 6 H 3.396862 4.310731 2.172234 2.515996 1.102218 7 C 1.394418 2.173065 2.393889 3.394791 2.710951 8 H 2.172306 2.516340 3.396818 4.310876 3.801442 9 C 2.985202 3.768966 2.634979 3.266572 2.170692 10 H 3.278050 3.890814 2.643347 2.896245 2.423996 11 C 2.635263 3.266987 2.985733 3.770130 2.921040 12 H 2.644577 2.897716 3.280263 3.894210 3.630491 13 C 2.494149 3.471346 2.888974 3.983503 2.519154 14 H 3.395800 4.313581 3.838762 4.936014 3.295890 15 H 2.973962 3.808814 3.463730 4.491160 3.257038 16 C 2.889562 3.984186 2.494612 3.471769 1.489833 17 H 3.837337 4.934448 3.395249 4.313294 2.154362 18 H 3.467968 4.496089 2.977082 3.811823 2.118357 19 C 3.781696 4.492336 4.181091 5.088832 3.764629 20 C 4.181439 5.088640 3.781110 4.491011 2.828134 21 O 4.537102 5.410235 4.536401 5.409331 3.706116 22 O 4.524090 5.118672 5.163330 6.109634 4.833804 23 O 5.163886 6.109328 4.523519 5.116715 3.368788 6 7 8 9 10 6 H 0.000000 7 C 3.801519 0.000000 8 H 4.882550 1.102232 0.000000 9 C 2.560744 2.921314 3.665783 0.000000 10 H 2.505301 3.629458 4.406287 1.092517 0.000000 11 C 3.666024 2.170453 2.559974 1.409799 2.234081 12 H 4.408024 2.423465 2.503222 2.234072 2.693614 13 C 3.506949 1.489659 2.205963 3.191374 4.057388 14 H 4.171016 2.154362 2.488323 3.406067 4.426759 15 H 4.213243 2.117893 2.593475 4.278672 5.078156 16 C 2.205867 2.518913 3.506615 2.833618 3.515176 17 H 2.489247 3.293225 4.167726 2.887070 3.659027 18 H 2.591943 3.259556 4.215907 3.887301 4.438540 19 C 4.454120 2.828646 2.953109 2.329873 3.345980 20 C 2.951978 3.766505 4.455975 1.488126 2.248145 21 O 4.101636 3.707928 4.104107 2.360348 3.342301 22 O 5.594443 3.368649 3.106310 3.538671 4.533181 23 O 3.105325 4.836340 5.596996 2.503226 2.931598 11 12 13 14 15 11 C 0.000000 12 H 1.092564 0.000000 13 C 2.834254 3.515191 0.000000 14 H 2.890993 3.661007 1.124013 0.000000 15 H 3.887942 4.438356 1.126164 1.800598 0.000000 16 C 3.188897 4.055887 1.522046 2.179864 2.170190 17 H 3.399051 4.420570 2.179774 2.291764 2.903601 18 H 4.277367 5.078742 2.170270 2.901210 2.261227 19 C 1.488222 2.248192 2.944914 2.417560 3.968580 20 C 2.329891 3.345641 3.486722 3.330749 4.573444 21 O 2.360419 3.342071 3.347199 2.761641 4.390620 22 O 2.503311 2.931813 3.470686 2.691826 4.298345 23 O 3.538686 4.532718 4.339540 4.179299 5.342003 16 17 18 19 20 16 C 0.000000 17 H 1.124048 0.000000 18 H 1.126132 1.800390 0.000000 19 C 3.481912 3.320221 4.568549 0.000000 20 C 2.944370 2.413477 3.966028 2.279536 0.000000 21 O 3.343698 2.752493 4.385289 1.409670 1.409674 22 O 4.333332 4.167324 5.335487 1.220501 3.406601 23 O 3.472142 2.692237 4.296590 3.406600 1.220507 21 22 23 21 O 0.000000 22 O 2.233914 0.000000 23 O 2.233917 4.437436 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 -2.307552 0.694585 -0.664597 2 1 0 -2.916615 1.248582 -1.393271 3 6 0 -2.305612 -0.702174 -0.661923 4 1 0 -2.913353 -1.260741 -1.388224 5 6 0 -1.368486 -1.356530 0.136654 6 1 0 -1.208226 -2.442322 0.035378 7 6 0 -1.372505 1.354414 0.132093 8 1 0 -1.214915 2.440215 0.026655 9 6 0 0.292747 -0.705621 -1.099682 10 1 0 -0.065342 -1.348439 -1.907241 11 6 0 0.291372 0.704177 -1.100616 12 1 0 -0.066908 1.345174 -1.909600 13 6 0 -0.967651 0.762916 1.437967 14 1 0 0.041580 1.151245 1.744656 15 1 0 -1.696911 1.131235 2.213059 16 6 0 -0.963115 -0.759122 1.439873 17 1 0 0.049553 -1.140506 1.744066 18 1 0 -1.687138 -1.129964 2.218615 19 6 0 1.423542 1.140655 -0.238943 20 6 0 1.426224 -1.138879 -0.238267 21 8 0 2.076992 0.001810 0.274091 22 8 0 1.882787 2.220249 0.097503 23 8 0 1.888284 -2.217184 0.098475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201008 0.8810239 0.6755434 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 424.7500882943 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= 228.267218 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.964132 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.554D-01 DiagD=T ESCF= 7.978832 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.261101 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198941 Diff= 0.206D+01 RMSDP= 0.248D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318602 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459076 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373231 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.854D-03 DiagD=F ESCF= -1.373884 Diff=-0.652D-03 RMSDP= 0.240D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374572 Diff=-0.688D-03 RMSDP= 0.356D-04. It= 11 PL= 0.905D-04 DiagD=F ESCF= -1.374210 Diff= 0.362D-03 RMSDP= 0.220D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= -1.374218 Diff=-0.809D-05 RMSDP= 0.361D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374232 Diff=-0.141D-04 RMSDP= 0.637D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374226 Diff= 0.677D-05 RMSDP= 0.424D-05. It= 15 PL= 0.747D-05 DiagD=F ESCF= -1.374226 Diff=-0.276D-06 RMSDP= 0.839D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.374227 Diff=-0.699D-06 RMSDP= 0.121D-05. It= 17 PL= 0.212D-05 DiagD=F ESCF= -1.374226 Diff= 0.377D-06 RMSDP= 0.757D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374226 Diff=-0.890D-08 RMSDP= 0.144D-05. It= 19 PL= 0.347D-06 DiagD=F ESCF= -1.374226 Diff=-0.212D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.426D-06 DiagD=F ESCF= -1.374226 Diff= 0.106D-07 RMSDP= 0.153D-06. It= 21 PL= 0.352D-06 DiagD=F ESCF= -1.374226 Diff= 0.780D-09 RMSDP= 0.715D-06. It= 22 PL= 0.274D-06 DiagD=F ESCF= -1.374226 Diff=-0.561D-08 RMSDP= 0.630D-07. Energy= -0.050502872156 NIter= 23. Dipole moment= -2.073323 -0.002035 -0.700374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059501 0.000072796 0.000041045 2 1 0.000007006 0.000006956 0.000005282 3 6 0.000005021 -0.000064742 0.000014467 4 1 -0.000006278 0.000008896 -0.000003149 5 6 -0.000044793 0.000018248 0.000113892 6 1 0.000007987 -0.000009679 -0.000029129 7 6 -0.000133054 0.000023378 -0.000080980 8 1 -0.000009234 0.000002853 -0.000005177 9 6 0.000065994 -0.000224180 -0.000030824 10 1 -0.000008433 -0.000031799 -0.000013253 11 6 0.000086986 0.000249786 -0.000011549 12 1 -0.000015921 0.000019520 0.000014834 13 6 0.000018940 -0.000028761 0.000024344 14 1 0.000001091 -0.000006756 0.000001932 15 1 0.000013288 0.000008156 0.000011946 16 6 0.000009254 -0.000031111 -0.000043085 17 1 -0.000023649 -0.000006317 0.000034206 18 1 -0.000015926 0.000003811 -0.000015068 19 6 -0.000013578 0.000012837 0.000001432 20 6 0.000020016 -0.000035217 0.000021053 21 8 -0.000031793 0.000009647 -0.000045560 22 8 0.000003492 -0.000013302 -0.000003586 23 8 0.000004083 0.000014980 -0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249786 RMS 0.000053524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256365 RMS 0.000030474 Search for a saddle point. Step number 30 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.04378 0.00203 0.00695 0.00937 0.01041 Eigenvalues --- 0.01158 0.01259 0.01706 0.01833 0.02060 Eigenvalues --- 0.02237 0.02429 0.02563 0.02701 0.03599 Eigenvalues --- 0.03872 0.04046 0.04493 0.04737 0.04989 Eigenvalues --- 0.05720 0.07008 0.07431 0.07877 0.07907 Eigenvalues --- 0.07999 0.08277 0.09060 0.09898 0.10073 Eigenvalues --- 0.10357 0.12659 0.12772 0.13408 0.16255 Eigenvalues --- 0.17064 0.17257 0.20674 0.24267 0.27607 Eigenvalues --- 0.27816 0.29502 0.29914 0.31884 0.32103 Eigenvalues --- 0.32319 0.32940 0.34102 0.36405 0.36441 Eigenvalues --- 0.36506 0.37334 0.38760 0.41152 0.45121 Eigenvalues --- 0.46239 0.54463 0.57007 0.74569 0.75784 Eigenvalues --- 0.90115 1.24504 1.262911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00172 0.07950 -0.10620 0.00088 -0.10864 R6 R7 R8 R9 R10 1 -0.01586 0.41053 0.17063 -0.01174 0.17716 R11 R12 R13 R14 R15 1 0.23479 -0.01041 0.40668 0.16972 -0.00347 R16 R17 R18 R19 R20 1 0.16526 0.23195 -0.02948 -0.10142 0.03068 R21 R22 R23 R24 R25 1 -0.01852 0.03354 -0.00140 0.00053 0.00464 R26 R27 R28 R29 R30 1 0.01811 0.00015 -0.00040 0.00305 0.00903 R31 R32 R33 A1 A2 1 -0.00123 0.00783 -0.00110 -0.03187 0.02137 A3 A4 A5 A6 A7 1 0.00568 -0.03356 0.01217 0.01832 0.00115 A8 A9 A10 A11 A12 1 0.04080 0.01575 0.01975 0.03703 0.00055 A13 A14 A15 A16 A17 1 0.06063 0.02639 0.01808 0.06349 0.01341 A18 A19 A20 A21 A22 1 0.03116 0.00101 -0.01077 0.00558 0.00255 A23 A24 A25 A26 A27 1 0.00279 -0.00172 0.00262 -0.00055 -0.00322 A28 A29 A30 A31 A32 1 -0.00043 0.00127 0.00013 -0.01105 0.00762 A33 A34 A35 A36 A37 1 0.00350 -0.01232 0.01228 0.00013 -0.00740 D1 D2 D3 D4 D5 1 0.00021 -0.01829 0.02996 0.01146 -0.03851 D6 D7 D8 D9 D10 1 0.12250 -0.07375 0.08726 0.06515 -0.10076 D11 D12 D13 D14 D15 1 0.04135 -0.12456 0.09098 0.09005 0.09197 D16 D17 D18 D19 D20 1 -0.06380 -0.06474 -0.06281 -0.08208 -0.08451 D21 D22 D23 D24 D25 1 -0.09064 0.07559 0.07315 0.06702 0.00846 D26 D27 D28 D29 D30 1 -0.21484 0.22515 0.00185 0.18941 0.14774 D31 D32 D33 D34 D35 1 -0.02480 -0.06646 0.02167 0.05535 -0.19827 D36 D37 D38 D39 D40 1 -0.16459 0.00310 0.00396 0.00460 -0.00448 D41 D42 D43 D44 D45 1 -0.00361 -0.00297 -0.00814 -0.00728 -0.00663 D46 D47 D48 D49 1 -0.03733 -0.06392 0.03852 0.07144 RFO step: Lambda0=3.913014539D-08 Lambda=-8.25527137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173773 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R2 2.63950 0.00006 0.00000 -0.00003 -0.00003 2.63947 R3 2.63507 -0.00009 0.00000 -0.00009 -0.00009 2.63498 R4 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07771 R5 2.63487 0.00000 0.00000 0.00012 0.00012 2.63499 R6 2.08289 0.00002 0.00000 0.00002 0.00002 2.08291 R7 4.10201 0.00003 0.00000 -0.00051 -0.00051 4.10150 R8 4.58069 0.00003 0.00000 -0.00074 -0.00074 4.57995 R9 2.81538 -0.00005 0.00000 -0.00015 -0.00015 2.81522 R10 5.34440 0.00003 0.00000 0.00069 0.00069 5.34509 R11 4.83911 -0.00001 0.00000 -0.00109 -0.00109 4.83801 R12 2.08292 0.00001 0.00000 0.00000 0.00000 2.08292 R13 4.10156 0.00002 0.00000 0.00001 0.00001 4.10157 R14 4.57968 0.00001 0.00000 0.00027 0.00027 4.57995 R15 2.81505 0.00007 0.00000 0.00018 0.00018 2.81523 R16 5.34537 0.00002 0.00000 -0.00009 -0.00009 5.34528 R17 4.83765 -0.00001 0.00000 0.00043 0.00043 4.83808 R18 2.06456 0.00002 0.00000 0.00009 0.00009 2.06465 R19 2.66413 0.00026 0.00000 0.00059 0.00059 2.66472 R20 2.81215 -0.00002 0.00000 -0.00002 -0.00002 2.81213 R21 2.06465 0.00000 0.00000 -0.00001 -0.00001 2.06463 R22 2.81233 -0.00005 0.00000 -0.00016 -0.00016 2.81217 R23 2.12408 0.00000 0.00000 0.00001 0.00001 2.12408 R24 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R25 2.87625 0.00002 0.00000 0.00005 0.00004 2.87630 R26 4.56853 0.00001 0.00000 -0.00266 -0.00266 4.56586 R27 2.12414 -0.00001 0.00000 -0.00006 -0.00006 2.12408 R28 2.12808 0.00000 0.00000 0.00005 0.00005 2.12813 R29 4.56081 0.00001 0.00000 0.00510 0.00510 4.56591 R30 2.66389 -0.00001 0.00000 -0.00004 -0.00004 2.66385 R31 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30642 R32 2.66390 0.00000 0.00000 -0.00005 -0.00005 2.66385 R33 2.30642 -0.00001 0.00000 -0.00001 -0.00001 2.30642 A1 2.10124 0.00001 0.00000 0.00004 0.00004 2.10128 A2 2.10795 -0.00002 0.00000 -0.00015 -0.00015 2.10780 A3 2.06141 0.00001 0.00000 0.00011 0.00011 2.06152 A4 2.10133 -0.00002 0.00000 -0.00004 -0.00004 2.10129 A5 2.06160 0.00001 0.00000 -0.00008 -0.00008 2.06151 A6 2.10765 0.00001 0.00000 0.00015 0.00015 2.10780 A7 2.10297 -0.00001 0.00000 -0.00016 -0.00016 2.10281 A8 2.08942 -0.00001 0.00000 -0.00038 -0.00038 2.08904 A9 2.02175 0.00003 0.00000 0.00035 0.00035 2.02211 A10 2.10291 0.00000 0.00000 -0.00012 -0.00012 2.10279 A11 2.08887 -0.00002 0.00000 0.00020 0.00020 2.08907 A12 2.02211 0.00002 0.00000 0.00001 0.00001 2.02213 A13 2.19885 0.00003 0.00000 -0.00005 -0.00005 2.19880 A14 2.10160 0.00000 0.00000 -0.00009 -0.00009 2.10151 A15 1.86740 -0.00003 0.00000 -0.00011 -0.00011 1.86728 A16 2.19876 0.00003 0.00000 0.00006 0.00006 2.19882 A17 1.86728 -0.00002 0.00000 -0.00003 -0.00003 1.86726 A18 2.10147 0.00000 0.00000 0.00004 0.00004 2.10151 A19 1.92413 0.00001 0.00000 0.00001 0.00001 1.92415 A20 1.87286 -0.00001 0.00000 0.00016 0.00016 1.87302 A21 1.98119 0.00002 0.00000 0.00006 0.00006 1.98125 A22 1.85527 0.00000 0.00000 -0.00022 -0.00022 1.85504 A23 1.92034 -0.00001 0.00000 -0.00006 -0.00006 1.92028 A24 1.90511 0.00000 0.00000 0.00004 0.00004 1.90515 A25 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98126 A26 1.92389 0.00000 0.00000 0.00025 0.00025 1.92414 A27 1.87331 0.00000 0.00000 -0.00029 -0.00029 1.87302 A28 1.92018 0.00001 0.00000 0.00010 0.00011 1.92028 A29 1.90525 0.00000 0.00000 -0.00011 -0.00011 1.90515 A30 1.85495 0.00000 0.00000 0.00009 0.00009 1.85505 A31 1.90331 -0.00001 0.00000 0.00000 0.00000 1.90331 A32 2.35363 0.00001 0.00000 0.00005 0.00005 2.35368 A33 2.02624 0.00000 0.00000 -0.00005 -0.00005 2.02619 A34 1.90332 -0.00002 0.00000 0.00000 0.00000 1.90332 A35 2.35363 0.00002 0.00000 0.00006 0.00006 2.35368 A36 2.02624 0.00000 0.00000 -0.00006 -0.00006 2.02618 A37 1.88331 0.00007 0.00000 0.00015 0.00015 1.88346 D1 -0.00035 0.00000 0.00000 0.00033 0.00033 -0.00002 D2 2.97256 0.00001 0.00000 0.00052 0.00052 2.97308 D3 -2.97343 0.00000 0.00000 0.00031 0.00031 -2.97312 D4 -0.00052 0.00001 0.00000 0.00050 0.00050 -0.00002 D5 -0.02348 0.00001 0.00000 0.00005 0.00005 -0.02343 D6 2.71077 0.00001 0.00000 0.00030 0.00030 2.71107 D7 2.94892 0.00001 0.00000 0.00009 0.00009 2.94901 D8 -0.60001 0.00001 0.00000 0.00033 0.00033 -0.59968 D9 -2.94919 0.00001 0.00000 0.00018 0.00018 -2.94901 D10 0.59912 0.00000 0.00000 0.00061 0.00061 0.59974 D11 0.02308 0.00001 0.00000 0.00035 0.00035 0.02343 D12 -2.71179 0.00000 0.00000 0.00078 0.00078 -2.71101 D13 -0.57140 0.00000 0.00000 -0.00252 -0.00252 -0.57392 D14 -2.73451 -0.00001 0.00000 -0.00281 -0.00281 -2.73732 D15 1.53559 -0.00001 0.00000 -0.00289 -0.00289 1.53270 D16 2.95865 0.00001 0.00000 -0.00200 -0.00200 2.95665 D17 0.79553 0.00000 0.00000 -0.00229 -0.00229 0.79324 D18 -1.21755 0.00000 0.00000 -0.00237 -0.00237 -1.21992 D19 2.73952 0.00000 0.00000 -0.00229 -0.00229 2.73723 D20 -1.53033 -0.00001 0.00000 -0.00246 -0.00246 -1.53279 D21 0.57610 -0.00001 0.00000 -0.00227 -0.00227 0.57383 D22 -0.79119 0.00000 0.00000 -0.00209 -0.00209 -0.79329 D23 1.22214 -0.00001 0.00000 -0.00227 -0.00227 1.21988 D24 -2.95462 -0.00001 0.00000 -0.00207 -0.00207 -2.95669 D25 -0.00136 0.00000 0.00000 0.00139 0.00139 0.00003 D26 -2.63915 -0.00001 0.00000 0.00123 0.00123 -2.63792 D27 2.63713 0.00002 0.00000 0.00084 0.00084 2.63797 D28 -0.00066 0.00000 0.00000 0.00069 0.00069 0.00003 D29 2.68272 0.00002 0.00000 -0.00119 -0.00119 2.68153 D30 -0.45624 0.00002 0.00000 -0.00111 -0.00111 -0.45735 D31 0.01057 -0.00001 0.00000 -0.00069 -0.00069 0.00987 D32 -3.12840 -0.00001 0.00000 -0.00062 -0.00062 -3.12901 D33 -0.00945 0.00001 0.00000 -0.00047 -0.00047 -0.00992 D34 3.12950 0.00000 0.00000 -0.00057 -0.00057 3.12893 D35 -2.68096 -0.00002 0.00000 -0.00062 -0.00062 -2.68158 D36 0.45798 -0.00002 0.00000 -0.00072 -0.00072 0.45727 D37 -0.00309 0.00001 0.00000 0.00314 0.00314 0.00005 D38 2.16204 0.00002 0.00000 0.00351 0.00351 2.16555 D39 -2.09198 0.00002 0.00000 0.00362 0.00362 -2.08836 D40 -2.16858 0.00000 0.00000 0.00313 0.00313 -2.16545 D41 -0.00345 0.00001 0.00000 0.00349 0.00349 0.00005 D42 2.02572 0.00001 0.00000 0.00361 0.00361 2.02932 D43 2.08506 0.00001 0.00000 0.00341 0.00341 2.08846 D44 -2.03300 0.00002 0.00000 0.00377 0.00377 -2.02923 D45 -0.00383 0.00001 0.00000 0.00388 0.00388 0.00005 D46 0.01605 -0.00001 0.00000 0.00003 0.00003 0.01609 D47 -3.12345 -0.00001 0.00000 0.00011 0.00011 -3.12334 D48 -0.01647 0.00001 0.00000 0.00040 0.00040 -0.01607 D49 3.12305 0.00001 0.00000 0.00033 0.00033 3.12338 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.001738 0.001200 NO Predicted change in Energy=-3.931981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219835 0.698253 -0.766641 2 1 0 -2.802463 1.254400 -1.515032 3 6 0 -2.219886 -0.698496 -0.766355 4 1 0 -2.802568 -1.254913 -1.514503 5 6 0 -1.312289 -1.355471 0.063670 6 1 0 -1.149962 -2.441300 -0.033988 7 6 0 -1.312216 1.355508 0.063129 8 1 0 -1.149827 2.441289 -0.034989 9 6 0 0.392457 -0.705341 -1.111875 10 1 0 0.062759 -1.347406 -1.932086 11 6 0 0.392523 0.704768 -1.112156 12 1 0 0.062868 1.346546 -1.932600 13 6 0 -0.953199 0.761307 1.381232 14 1 0 0.046339 1.146201 1.722104 15 1 0 -1.706758 1.131060 2.132006 16 6 0 -0.953278 -0.760763 1.381543 17 1 0 0.046203 -1.145626 1.722618 18 1 0 -1.706916 -1.130125 2.132431 19 6 0 1.494701 1.139637 -0.211801 20 6 0 1.494549 -1.139980 -0.211336 21 8 0 2.128514 -0.000104 0.323341 22 8 0 1.943531 2.218559 0.140484 23 8 0 1.943213 -2.218815 0.141434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099474 0.000000 3 C 1.396749 2.171109 0.000000 4 H 2.171113 2.509313 1.099474 0.000000 5 C 2.393917 3.394752 1.394378 2.172941 0.000000 6 H 3.396793 4.310737 2.172204 2.516058 1.102230 7 C 1.394372 2.172936 2.393917 3.394756 2.710979 8 H 2.172189 2.516036 3.396788 4.310734 3.801515 9 C 2.985520 3.769699 2.635103 3.266852 2.170423 10 H 3.279210 3.892664 2.643952 2.897073 2.423606 11 C 2.635116 3.266855 2.985533 3.769727 2.921222 12 H 2.643951 2.897064 3.279221 3.892701 3.630021 13 C 2.494334 3.471493 2.889230 3.983791 2.519061 14 H 3.395593 4.313517 3.838113 4.935306 3.294638 15 H 2.975353 3.810074 3.465699 4.493405 3.258290 16 C 2.889220 3.983782 2.494322 3.471476 1.489751 17 H 3.838128 4.935321 3.395596 4.313512 2.154448 18 H 3.465641 4.493347 2.975299 3.810007 2.118085 19 C 3.781593 4.491904 4.181438 5.088952 3.765720 20 C 4.181401 5.088909 3.781532 4.491845 2.828499 21 O 4.536948 5.409984 4.536934 5.409971 3.707233 22 O 4.524138 5.118086 5.163876 6.109783 4.835283 23 O 5.163802 6.109708 4.524029 5.117975 3.368932 6 7 8 9 10 6 H 0.000000 7 C 3.801514 0.000000 8 H 4.882589 1.102233 0.000000 9 C 2.560166 2.921240 3.666006 0.000000 10 H 2.504012 3.630040 4.407216 1.092564 0.000000 11 C 3.665986 2.170459 2.560202 1.410109 2.234379 12 H 4.407206 2.423607 2.504000 2.234381 2.693953 13 C 3.506887 1.489753 2.206056 3.190208 4.056713 14 H 4.169552 2.154456 2.489064 3.402858 4.423964 15 H 4.214654 2.118087 2.592825 4.278064 5.078467 16 C 2.206041 2.519059 3.506898 2.833939 3.515199 17 H 2.489025 3.294674 4.169608 2.889307 3.660307 18 H 2.592826 3.258246 4.214624 3.887586 4.438385 19 C 4.455219 2.828599 2.952810 2.330026 3.345927 20 C 2.952680 3.765730 4.455257 1.488116 2.248117 21 O 4.103112 3.707292 4.103208 2.360317 3.342083 22 O 5.595930 3.369085 3.106327 3.538845 4.533096 23 O 3.106123 4.835259 5.595944 2.503244 2.931713 11 12 13 14 15 11 C 0.000000 12 H 1.092556 0.000000 13 C 2.833928 3.515164 0.000000 14 H 2.889245 3.660229 1.124016 0.000000 15 H 3.887582 4.438359 1.126157 1.800444 0.000000 16 C 3.190219 4.056704 1.522070 2.179846 2.170235 17 H 3.402916 4.424005 2.179849 2.291828 2.902373 18 H 4.278062 5.078436 2.170231 2.902401 2.261185 19 C 1.488135 2.248134 2.945013 2.416151 3.967726 20 C 2.330029 3.345934 3.484628 3.325978 4.571350 21 O 2.360330 3.342099 3.346017 2.757899 4.388634 22 O 2.503257 2.931719 3.471900 2.692734 4.298073 23 O 3.538851 4.533113 4.336753 4.173725 5.339131 16 17 18 19 20 16 C 0.000000 17 H 1.124016 0.000000 18 H 1.126158 1.800448 0.000000 19 C 3.484662 3.326042 4.571389 0.000000 20 C 2.944983 2.416178 3.967709 2.279618 0.000000 21 O 3.346017 2.757937 4.388653 1.409647 1.409649 22 O 4.336830 4.173817 5.339223 1.220502 3.406633 23 O 3.471807 2.692680 4.297994 3.406631 1.220504 21 22 23 21 O 0.000000 22 O 2.233858 0.000000 23 O 2.233854 4.437374 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 2.306583 -0.698415 -0.663431 2 1 0 2.914997 -1.254706 -1.390903 3 6 0 2.306595 0.698334 -0.663444 4 1 0 2.915032 1.254607 -1.390912 5 6 0 1.370559 1.355462 0.134244 6 1 0 1.211717 2.441266 0.030745 7 6 0 1.370560 -1.355517 0.134285 8 1 0 1.211718 -2.441324 0.030791 9 6 0 -0.292091 0.705032 -1.099964 10 1 0 0.066029 1.346931 -1.908302 11 6 0 -0.292119 -0.705077 -1.099943 12 1 0 0.065994 -1.347022 -1.908239 13 6 0 0.965728 -0.761043 1.438922 14 1 0 -0.045094 -1.145893 1.744770 15 1 0 1.692622 -1.130614 2.215628 16 6 0 0.965765 0.761027 1.438908 17 1 0 -0.045023 1.145935 1.744795 18 1 0 1.692719 1.130571 2.215571 19 6 0 -1.425052 -1.139784 -0.238526 20 6 0 -1.424962 1.139834 -0.238547 21 8 0 -2.077185 0.000054 0.273914 22 8 0 -1.885886 -2.218643 0.098106 23 8 0 -1.885692 2.218731 0.098110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201053 0.8809139 0.6754674 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 424.7383213093 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= 228.259333 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.965582 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.979135 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.262121 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199076 Diff= 0.206D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318662 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459038 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373244 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.854D-03 DiagD=F ESCF= -1.373895 Diff=-0.652D-03 RMSDP= 0.240D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374582 Diff=-0.686D-03 RMSDP= 0.355D-04. It= 11 PL= 0.906D-04 DiagD=F ESCF= -1.374221 Diff= 0.361D-03 RMSDP= 0.220D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= -1.374229 Diff=-0.804D-05 RMSDP= 0.360D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374243 Diff=-0.140D-04 RMSDP= 0.634D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= -1.374236 Diff= 0.673D-05 RMSDP= 0.422D-05. It= 15 PL= 0.743D-05 DiagD=F ESCF= -1.374237 Diff=-0.274D-06 RMSDP= 0.835D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.374237 Diff=-0.693D-06 RMSDP= 0.121D-05. It= 17 PL= 0.211D-05 DiagD=F ESCF= -1.374237 Diff= 0.373D-06 RMSDP= 0.755D-06. It= 18 PL= 0.138D-05 DiagD=F ESCF= -1.374237 Diff=-0.888D-08 RMSDP= 0.144D-05. It= 19 PL= 0.340D-06 DiagD=F ESCF= -1.374237 Diff=-0.212D-07 RMSDP= 0.238D-06. 4-point extrapolation. It= 20 PL= 0.421D-06 DiagD=F ESCF= -1.374237 Diff= 0.107D-07 RMSDP= 0.152D-06. It= 21 PL= 0.349D-06 DiagD=F ESCF= -1.374237 Diff= 0.766D-09 RMSDP= 0.725D-06. It= 22 PL= 0.293D-06 DiagD=F ESCF= -1.374237 Diff=-0.562D-08 RMSDP= 0.654D-07. Energy= -0.050503263384 NIter= 23. Dipole moment= 2.074259 -0.000057 -0.700195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009942 -0.000000717 -0.000003499 2 1 0.000000247 0.000000802 -0.000000661 3 6 -0.000006204 -0.000002579 -0.000003347 4 1 0.000001148 -0.000000228 -0.000001062 5 6 -0.000003557 0.000000415 0.000006235 6 1 0.000003418 -0.000003993 0.000000744 7 6 0.000004141 0.000002145 0.000007522 8 1 0.000004222 0.000002036 0.000002783 9 6 -0.000002791 -0.000011361 -0.000010708 10 1 0.000000269 0.000002165 0.000003763 11 6 0.000009656 0.000010813 0.000001164 12 1 0.000000401 0.000000042 0.000001014 13 6 -0.000001056 -0.000000017 -0.000002738 14 1 -0.000000250 0.000000919 -0.000000331 15 1 -0.000000411 -0.000000845 -0.000000492 16 6 0.000001007 0.000001984 -0.000000291 17 1 0.000000120 -0.000000223 0.000000506 18 1 -0.000000126 0.000000234 -0.000000545 19 6 -0.000004898 -0.000001334 -0.000004770 20 6 0.000005856 -0.000001332 0.000004545 21 8 -0.000001315 0.000000596 -0.000000278 22 8 -0.000000225 0.000000436 0.000000957 23 8 0.000000290 0.000000042 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011361 RMS 0.000003746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011303 RMS 0.000002237 Search for a saddle point. Step number 31 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.04395 0.00193 0.00583 0.00995 0.01038 Eigenvalues --- 0.01073 0.01256 0.01700 0.01801 0.02036 Eigenvalues --- 0.02195 0.02419 0.02553 0.02705 0.03591 Eigenvalues --- 0.03827 0.04046 0.04492 0.04718 0.04991 Eigenvalues --- 0.05702 0.07044 0.07429 0.07874 0.07907 Eigenvalues --- 0.08004 0.08278 0.09060 0.09934 0.10087 Eigenvalues --- 0.10368 0.12656 0.12769 0.13401 0.16259 Eigenvalues --- 0.17072 0.17257 0.20678 0.24322 0.27630 Eigenvalues --- 0.27824 0.29523 0.30047 0.31892 0.32107 Eigenvalues --- 0.32319 0.32992 0.34128 0.36417 0.36446 Eigenvalues --- 0.36506 0.37360 0.39131 0.41392 0.45118 Eigenvalues --- 0.46320 0.54640 0.57199 0.74665 0.75753 Eigenvalues --- 0.90118 1.24502 1.262801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00175 0.08004 -0.10759 0.00078 -0.10906 R6 R7 R8 R9 R10 1 -0.01648 0.39978 0.16256 -0.01043 0.16898 R11 R12 R13 R14 R15 1 0.22673 -0.01025 0.41610 0.16952 -0.00418 R16 R17 R18 R19 R20 1 0.17592 0.24341 -0.02914 -0.10576 0.03053 R21 R22 R23 R24 R25 1 -0.01780 0.03292 -0.00144 0.00058 0.00457 R26 R27 R28 R29 R30 1 0.02584 0.00007 -0.00052 0.00231 0.00968 R31 R32 R33 A1 A2 1 -0.00133 0.00759 -0.00109 -0.03261 0.02180 A3 A4 A5 A6 A7 1 0.00612 -0.03298 0.01188 0.01819 0.00245 A8 A9 A10 A11 A12 1 0.03981 0.01389 0.01899 0.03772 0.00150 A13 A14 A15 A16 A17 1 0.05971 0.02533 0.01837 0.06437 0.01435 A18 A19 A20 A21 A22 1 0.03179 0.00118 -0.01081 0.00526 0.00258 A23 A24 A25 A26 A27 1 0.00304 -0.00180 0.00289 -0.00073 -0.00331 A28 A29 A30 A31 A32 1 -0.00060 0.00129 0.00027 -0.01134 0.00746 A33 A34 A35 A36 A37 1 0.00394 -0.01219 0.01153 0.00074 -0.00841 D1 D2 D3 D4 D5 1 -0.00176 -0.01918 0.02712 0.00969 -0.04077 D6 D7 D8 D9 D10 1 0.12300 -0.07524 0.08853 0.06176 -0.09907 D11 D12 D13 D14 D15 1 0.03911 -0.12171 0.08917 0.08839 0.09029 D16 D17 D18 D19 D20 1 -0.06151 -0.06228 -0.06039 -0.08334 -0.08567 D21 D22 D23 D24 D25 1 -0.09213 0.07659 0.07426 0.06780 0.01656 D26 D27 D28 D29 D30 1 -0.21194 0.22935 0.00085 0.18446 0.14398 D31 D32 D33 D34 D35 1 -0.02612 -0.06661 0.02470 0.05688 -0.20017 D36 D37 D38 D39 D40 1 -0.16799 0.00487 0.00557 0.00630 -0.00289 D41 D42 D43 D44 D45 1 -0.00219 -0.00146 -0.00669 -0.00599 -0.00526 D46 D47 D48 D49 1 -0.04121 -0.06662 0.04175 0.07373 RFO step: Lambda0=6.033485517D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R2 2.63947 0.00001 0.00000 0.00000 0.00000 2.63948 R3 2.63498 0.00001 0.00000 0.00004 0.00004 2.63502 R4 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R5 2.63499 0.00001 0.00000 0.00002 0.00002 2.63502 R6 2.08291 0.00000 0.00000 0.00001 0.00001 2.08292 R7 4.10150 0.00000 0.00000 -0.00001 -0.00001 4.10150 R8 4.57995 0.00000 0.00000 -0.00001 -0.00001 4.57994 R9 2.81522 0.00000 0.00000 -0.00001 -0.00001 2.81522 R10 5.34509 0.00000 0.00000 0.00003 0.00003 5.34511 R11 4.83801 0.00000 0.00000 -0.00004 -0.00004 4.83797 R12 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 R13 4.10157 0.00000 0.00000 0.00000 0.00000 4.10157 R14 4.57995 0.00000 0.00000 0.00003 0.00003 4.57999 R15 2.81523 0.00000 0.00000 -0.00001 -0.00001 2.81522 R16 5.34528 0.00000 0.00000 -0.00005 -0.00005 5.34523 R17 4.83808 0.00000 0.00000 -0.00005 -0.00005 4.83803 R18 2.06465 0.00000 0.00000 -0.00001 -0.00001 2.06463 R19 2.66472 0.00001 0.00000 0.00003 0.00003 2.66475 R20 2.81213 0.00000 0.00000 0.00000 0.00000 2.81214 R21 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R22 2.81217 -0.00001 0.00000 -0.00001 -0.00001 2.81216 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R25 2.87630 0.00000 0.00000 -0.00001 -0.00001 2.87629 R26 4.56586 0.00000 0.00000 0.00006 0.00006 4.56593 R27 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R28 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R29 4.56591 0.00000 0.00000 0.00003 0.00003 4.56595 R30 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R31 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R32 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 A1 2.10128 0.00000 0.00000 0.00002 0.00002 2.10130 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A4 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A5 2.06151 0.00000 0.00000 -0.00001 -0.00001 2.06151 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 0.00003 0.00003 2.10284 A8 2.08904 0.00000 0.00000 0.00000 0.00000 2.08905 A9 2.02211 0.00000 0.00000 -0.00003 -0.00003 2.02208 A10 2.10279 0.00000 0.00000 0.00005 0.00005 2.10284 A11 2.08907 0.00000 0.00000 -0.00001 -0.00001 2.08905 A12 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02208 A13 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A14 2.10151 0.00000 0.00000 0.00001 0.00001 2.10151 A15 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A16 2.19882 0.00000 0.00000 0.00000 0.00000 2.19881 A17 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A18 2.10151 0.00000 0.00000 0.00000 0.00000 2.10151 A19 1.92415 0.00000 0.00000 -0.00001 -0.00001 1.92414 A20 1.87302 0.00000 0.00000 0.00000 0.00000 1.87301 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A23 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A24 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A25 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A26 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A27 1.87302 0.00000 0.00000 0.00000 0.00000 1.87301 A28 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A29 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A30 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A31 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A32 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A33 2.02619 0.00000 0.00000 0.00000 0.00000 2.02619 A34 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A35 2.35368 0.00000 0.00000 -0.00001 -0.00001 2.35368 A36 2.02618 0.00000 0.00000 0.00000 0.00000 2.02618 A37 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.97308 0.00000 0.00000 0.00000 0.00000 2.97308 D3 -2.97312 0.00000 0.00000 0.00005 0.00005 -2.97307 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02343 0.00000 0.00000 -0.00001 -0.00001 -0.02344 D6 2.71107 0.00000 0.00000 -0.00002 -0.00002 2.71104 D7 2.94901 0.00000 0.00000 -0.00003 -0.00003 2.94898 D8 -0.59968 0.00000 0.00000 -0.00004 -0.00004 -0.59972 D9 -2.94901 0.00000 0.00000 0.00000 0.00000 -2.94901 D10 0.59974 0.00000 0.00000 0.00000 0.00000 0.59973 D11 0.02343 0.00000 0.00000 -0.00002 -0.00002 0.02341 D12 -2.71101 0.00000 0.00000 -0.00002 -0.00002 -2.71103 D13 -0.57392 0.00000 0.00000 0.00000 0.00000 -0.57392 D14 -2.73732 0.00000 0.00000 -0.00001 -0.00001 -2.73734 D15 1.53270 0.00000 0.00000 -0.00001 -0.00001 1.53268 D16 2.95665 0.00000 0.00000 -0.00002 -0.00002 2.95663 D17 0.79324 0.00000 0.00000 -0.00003 -0.00003 0.79321 D18 -1.21992 0.00000 0.00000 -0.00003 -0.00003 -1.21995 D19 2.73723 0.00000 0.00000 0.00006 0.00006 2.73729 D20 -1.53279 0.00000 0.00000 0.00006 0.00006 -1.53273 D21 0.57383 0.00000 0.00000 0.00005 0.00005 0.57388 D22 -0.79329 0.00000 0.00000 0.00007 0.00007 -0.79322 D23 1.21988 0.00000 0.00000 0.00007 0.00007 1.21995 D24 -2.95669 0.00000 0.00000 0.00006 0.00006 -2.95663 D25 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D26 -2.63792 0.00000 0.00000 -0.00002 -0.00002 -2.63794 D27 2.63797 0.00000 0.00000 -0.00002 -0.00002 2.63795 D28 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D29 2.68153 0.00000 0.00000 0.00002 0.00002 2.68156 D30 -0.45735 0.00000 0.00000 0.00003 0.00003 -0.45732 D31 0.00987 0.00000 0.00000 0.00003 0.00003 0.00990 D32 -3.12901 0.00000 0.00000 0.00003 0.00003 -3.12898 D33 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00991 D34 3.12893 0.00000 0.00000 0.00002 0.00002 3.12895 D35 -2.68158 0.00000 0.00000 0.00001 0.00001 -2.68157 D36 0.45727 0.00000 0.00000 0.00002 0.00002 0.45729 D37 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D38 2.16555 0.00000 0.00000 -0.00002 -0.00002 2.16553 D39 -2.08836 0.00000 0.00000 -0.00001 -0.00001 -2.08837 D40 -2.16545 0.00000 0.00000 -0.00003 -0.00003 -2.16548 D41 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D42 2.02932 0.00000 0.00000 -0.00002 -0.00002 2.02931 D43 2.08846 0.00000 0.00000 -0.00003 -0.00003 2.08843 D44 -2.02923 0.00000 0.00000 -0.00003 -0.00003 -2.02925 D45 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D46 0.01609 0.00000 0.00000 0.00001 0.00001 0.01610 D47 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D48 -0.01607 0.00000 0.00000 -0.00002 -0.00002 -0.01610 D49 3.12338 0.00000 0.00000 -0.00003 -0.00003 3.12335 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.311858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,9) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,10) 2.4236 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4898 -DE/DX = 0.0 ! ! R10 R(5,20) 2.8285 -DE/DX = 0.0 ! ! R11 R(6,9) 2.5602 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R13 R(7,11) 2.1705 -DE/DX = 0.0 ! ! R14 R(7,12) 2.4236 -DE/DX = 0.0 ! ! R15 R(7,13) 1.4898 -DE/DX = 0.0 ! ! R16 R(7,19) 2.8286 -DE/DX = 0.0 ! ! R17 R(8,11) 2.5602 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4881 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R22 R(11,19) 1.4881 -DE/DX = 0.0 ! ! R23 R(13,14) 1.124 -DE/DX = 0.0 ! ! R24 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R25 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R26 R(14,19) 2.4162 -DE/DX = 0.0 ! ! R27 R(16,17) 1.124 -DE/DX = 0.0 ! ! R28 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R29 R(17,20) 2.4162 -DE/DX = 0.0 ! ! R30 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R31 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R32 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R33 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7681 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1164 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3948 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.116 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.768 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.482 -DE/DX = 0.0 ! ! A8 A(3,5,16) 119.6934 -DE/DX = 0.0 ! ! A9 A(6,5,16) 115.8583 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.4809 -DE/DX = 0.0 ! ! A11 A(1,7,13) 119.6946 -DE/DX = 0.0 ! ! A12 A(8,7,13) 115.8592 -DE/DX = 0.0 ! ! A13 A(10,9,11) 125.9822 -DE/DX = 0.0 ! ! A14 A(10,9,20) 120.4074 -DE/DX = 0.0 ! ! A15 A(11,9,20) 106.9873 -DE/DX = 0.0 ! ! A16 A(9,11,12) 125.983 -DE/DX = 0.0 ! ! A17 A(9,11,19) 106.986 -DE/DX = 0.0 ! ! A18 A(12,11,19) 120.4079 -DE/DX = 0.0 ! ! A19 A(7,13,14) 110.2455 -DE/DX = 0.0 ! ! A20 A(7,13,15) 107.3159 -DE/DX = 0.0 ! ! A21 A(7,13,16) 113.5174 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.286 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0239 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1572 -DE/DX = 0.0 ! ! A25 A(5,16,13) 113.5176 -DE/DX = 0.0 ! ! A26 A(5,16,17) 110.245 -DE/DX = 0.0 ! ! A27 A(5,16,18) 107.3159 -DE/DX = 0.0 ! ! A28 A(13,16,17) 110.0241 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.1568 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2864 -DE/DX = 0.0 ! ! A31 A(11,19,21) 109.0519 -DE/DX = 0.0 ! ! A32 A(11,19,22) 134.8558 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.0922 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0519 -DE/DX = 0.0 ! ! A35 A(9,20,23) 134.8562 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.0917 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3447 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3472 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.3423 -DE/DX = 0.0 ! ! D6 D(2,1,7,13) 155.3326 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 168.9661 -DE/DX = 0.0 ! ! D8 D(3,1,7,13) -34.3589 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -168.966 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) 34.3623 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 1.3423 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) -155.3294 -DE/DX = 0.0 ! ! D13 D(3,5,16,13) -32.8831 -DE/DX = 0.0 ! ! D14 D(3,5,16,17) -156.8371 -DE/DX = 0.0 ! ! D15 D(3,5,16,18) 87.8171 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 169.4034 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 45.4494 -DE/DX = 0.0 ! ! D18 D(6,5,16,18) -69.8964 -DE/DX = 0.0 ! ! D19 D(1,7,13,14) 156.8319 -DE/DX = 0.0 ! ! D20 D(1,7,13,15) -87.8224 -DE/DX = 0.0 ! ! D21 D(1,7,13,16) 32.8781 -DE/DX = 0.0 ! ! D22 D(8,7,13,14) -45.452 -DE/DX = 0.0 ! ! D23 D(8,7,13,15) 69.8937 -DE/DX = 0.0 ! ! D24 D(8,7,13,16) -169.4058 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D26 D(10,9,11,19) -151.1417 -DE/DX = 0.0 ! ! D27 D(20,9,11,12) 151.1448 -DE/DX = 0.0 ! ! D28 D(20,9,11,19) 0.0015 -DE/DX = 0.0 ! ! D29 D(10,9,20,21) 153.6405 -DE/DX = 0.0 ! ! D30 D(10,9,20,23) -26.2042 -DE/DX = 0.0 ! ! D31 D(11,9,20,21) 0.5655 -DE/DX = 0.0 ! ! D32 D(11,9,20,23) -179.2792 -DE/DX = 0.0 ! ! D33 D(9,11,19,21) -0.5681 -DE/DX = 0.0 ! ! D34 D(9,11,19,22) 179.2746 -DE/DX = 0.0 ! ! D35 D(12,11,19,21) -153.6433 -DE/DX = 0.0 ! ! D36 D(12,11,19,22) 26.1994 -DE/DX = 0.0 ! ! D37 D(7,13,16,5) 0.0029 -DE/DX = 0.0 ! ! D38 D(7,13,16,17) 124.0768 -DE/DX = 0.0 ! ! D39 D(7,13,16,18) -119.6542 -DE/DX = 0.0 ! ! D40 D(14,13,16,5) -124.0713 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 0.0026 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.2716 -DE/DX = 0.0 ! ! D43 D(15,13,16,5) 119.66 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.266 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 0.003 -DE/DX = 0.0 ! ! D46 D(11,19,21,20) 0.9218 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -178.954 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.9209 -DE/DX = 0.0 ! ! D49 D(23,20,21,19) 178.9566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219835 0.698253 -0.766641 2 1 0 -2.802463 1.254400 -1.515032 3 6 0 -2.219886 -0.698496 -0.766355 4 1 0 -2.802568 -1.254913 -1.514503 5 6 0 -1.312289 -1.355471 0.063670 6 1 0 -1.149962 -2.441300 -0.033988 7 6 0 -1.312216 1.355508 0.063129 8 1 0 -1.149827 2.441289 -0.034989 9 6 0 0.392457 -0.705341 -1.111875 10 1 0 0.062759 -1.347406 -1.932086 11 6 0 0.392523 0.704768 -1.112156 12 1 0 0.062868 1.346546 -1.932600 13 6 0 -0.953199 0.761307 1.381232 14 1 0 0.046339 1.146201 1.722104 15 1 0 -1.706758 1.131060 2.132006 16 6 0 -0.953278 -0.760763 1.381543 17 1 0 0.046203 -1.145626 1.722618 18 1 0 -1.706916 -1.130125 2.132431 19 6 0 1.494701 1.139637 -0.211801 20 6 0 1.494549 -1.139980 -0.211336 21 8 0 2.128514 -0.000104 0.323341 22 8 0 1.943531 2.218559 0.140484 23 8 0 1.943213 -2.218815 0.141434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099474 0.000000 3 C 1.396749 2.171109 0.000000 4 H 2.171113 2.509313 1.099474 0.000000 5 C 2.393917 3.394752 1.394378 2.172941 0.000000 6 H 3.396793 4.310737 2.172204 2.516058 1.102230 7 C 1.394372 2.172936 2.393917 3.394756 2.710979 8 H 2.172189 2.516036 3.396788 4.310734 3.801515 9 C 2.985520 3.769699 2.635103 3.266852 2.170423 10 H 3.279210 3.892664 2.643952 2.897073 2.423606 11 C 2.635116 3.266855 2.985533 3.769727 2.921222 12 H 2.643951 2.897064 3.279221 3.892701 3.630021 13 C 2.494334 3.471493 2.889230 3.983791 2.519061 14 H 3.395593 4.313517 3.838113 4.935306 3.294638 15 H 2.975353 3.810074 3.465699 4.493405 3.258290 16 C 2.889220 3.983782 2.494322 3.471476 1.489751 17 H 3.838128 4.935321 3.395596 4.313512 2.154448 18 H 3.465641 4.493347 2.975299 3.810007 2.118085 19 C 3.781593 4.491904 4.181438 5.088952 3.765720 20 C 4.181401 5.088909 3.781532 4.491845 2.828499 21 O 4.536948 5.409984 4.536934 5.409971 3.707233 22 O 4.524138 5.118086 5.163876 6.109783 4.835283 23 O 5.163802 6.109708 4.524029 5.117975 3.368932 6 7 8 9 10 6 H 0.000000 7 C 3.801514 0.000000 8 H 4.882589 1.102233 0.000000 9 C 2.560166 2.921240 3.666006 0.000000 10 H 2.504012 3.630040 4.407216 1.092564 0.000000 11 C 3.665986 2.170459 2.560202 1.410109 2.234379 12 H 4.407206 2.423607 2.504000 2.234381 2.693953 13 C 3.506887 1.489753 2.206056 3.190208 4.056713 14 H 4.169552 2.154456 2.489064 3.402858 4.423964 15 H 4.214654 2.118087 2.592825 4.278064 5.078467 16 C 2.206041 2.519059 3.506898 2.833939 3.515199 17 H 2.489025 3.294674 4.169608 2.889307 3.660307 18 H 2.592826 3.258246 4.214624 3.887586 4.438385 19 C 4.455219 2.828599 2.952810 2.330026 3.345927 20 C 2.952680 3.765730 4.455257 1.488116 2.248117 21 O 4.103112 3.707292 4.103208 2.360317 3.342083 22 O 5.595930 3.369085 3.106327 3.538845 4.533096 23 O 3.106123 4.835259 5.595944 2.503244 2.931713 11 12 13 14 15 11 C 0.000000 12 H 1.092556 0.000000 13 C 2.833928 3.515164 0.000000 14 H 2.889245 3.660229 1.124016 0.000000 15 H 3.887582 4.438359 1.126157 1.800444 0.000000 16 C 3.190219 4.056704 1.522070 2.179846 2.170235 17 H 3.402916 4.424005 2.179849 2.291828 2.902373 18 H 4.278062 5.078436 2.170231 2.902401 2.261185 19 C 1.488135 2.248134 2.945013 2.416151 3.967726 20 C 2.330029 3.345934 3.484628 3.325978 4.571350 21 O 2.360330 3.342099 3.346017 2.757899 4.388634 22 O 2.503257 2.931719 3.471900 2.692734 4.298073 23 O 3.538851 4.533113 4.336753 4.173725 5.339131 16 17 18 19 20 16 C 0.000000 17 H 1.124016 0.000000 18 H 1.126158 1.800448 0.000000 19 C 3.484662 3.326042 4.571389 0.000000 20 C 2.944983 2.416178 3.967709 2.279618 0.000000 21 O 3.346017 2.757937 4.388653 1.409647 1.409649 22 O 4.336830 4.173817 5.339223 1.220502 3.406633 23 O 3.471807 2.692680 4.297994 3.406631 1.220504 21 22 23 21 O 0.000000 22 O 2.233858 0.000000 23 O 2.233854 4.437374 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 2.306583 -0.698415 -0.663431 2 1 0 2.914997 -1.254706 -1.390903 3 6 0 2.306595 0.698334 -0.663444 4 1 0 2.915032 1.254607 -1.390912 5 6 0 1.370559 1.355462 0.134244 6 1 0 1.211717 2.441266 0.030745 7 6 0 1.370560 -1.355517 0.134285 8 1 0 1.211718 -2.441324 0.030791 9 6 0 -0.292091 0.705032 -1.099964 10 1 0 0.066029 1.346931 -1.908302 11 6 0 -0.292119 -0.705077 -1.099943 12 1 0 0.065994 -1.347022 -1.908239 13 6 0 0.965728 -0.761043 1.438922 14 1 0 -0.045094 -1.145893 1.744770 15 1 0 1.692622 -1.130614 2.215628 16 6 0 0.965765 0.761027 1.438908 17 1 0 -0.045023 1.145935 1.744795 18 1 0 1.692719 1.130571 2.215571 19 6 0 -1.425052 -1.139784 -0.238526 20 6 0 -1.424962 1.139834 -0.238547 21 8 0 -2.077185 0.000054 0.273914 22 8 0 -1.885886 -2.218643 0.098106 23 8 0 -1.885692 2.218731 0.098110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201053 0.8809139 0.6754674 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55590 -1.45665 -1.44462 -1.36899 -1.23233 Alpha occ. eigenvalues -- -1.19007 -1.18101 -0.97166 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03386 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 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 4.148953 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148948 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859929 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080689 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080684 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205208 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829379 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151545 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151548 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892475 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897095 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677338 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677334 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264588 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263207 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263209 Mulliken atomic charges: 1 1 C -0.148953 2 H 0.140070 3 C -0.148948 4 H 0.140071 5 C -0.080689 6 H 0.138112 7 C -0.080684 8 H 0.138110 9 C -0.205208 10 H 0.170621 11 C -0.205215 12 H 0.170622 13 C -0.151545 14 H 0.107523 15 H 0.102905 16 C -0.151548 17 H 0.107525 18 H 0.102905 19 C 0.322662 20 C 0.322666 21 O -0.264588 22 O -0.263207 23 O -0.263209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008882 2 H 0.000000 3 C -0.008877 4 H 0.000000 5 C 0.057423 6 H 0.000000 7 C 0.057426 8 H 0.000000 9 C -0.034587 10 H 0.000000 11 C -0.034592 12 H 0.000000 13 C 0.058884 14 H 0.000000 15 H 0.000000 16 C 0.058882 17 H 0.000000 18 H 0.000000 19 C 0.322662 20 C 0.322666 21 O -0.264588 22 O -0.263207 23 O -0.263209 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||DielsAlder_fragment1Opt(toEXO )_Opt_ExoTS(method1)||0,1|C,-2.2198347038,0.6982530934,-0.7666409355|H ,-2.8024631652,1.2543997352,-1.5150315497|C,-2.2198861129,-0.698495676 6,-0.7663549896|H,-2.8025681473,-1.2549130351,-1.51450294|C,-1.3122894 967,-1.3554714238,0.0636697153|H,-1.1499615436,-2.4413004613,-0.033987 6816|C,-1.3122163075,1.3555079074,0.0631290997|H,-1.1498269207,2.44128 8907,-0.0349889179|C,0.3924567655,-0.7053405236,-1.111875115|H,0.06275 93446,-1.3474063144,-1.9320862539|C,0.3925228642,0.7047683489,-1.11215 56652|H,0.0628682401,1.3465463848,-1.9325996984|C,-0.9531987658,0.7613 066623,1.3812322078|H,0.0463387104,1.1462013224,1.7221043016|H,-1.7067 582036,1.1310595118,2.1320060724|C,-0.953277619,-0.7607634755,1.381543 1806|H,0.0462027616,-1.1456262653,1.7226176527|H,-1.7069158809,-1.1301 252537,2.1324307579|C,1.4947012938,1.1396372344,-0.2118010705|C,1.4945 489703,-1.1399804826,-0.2113360451|O,2.1285135541,-0.000103603,0.32334 06752|O,1.9435314489,2.2185591701,0.1404840797|O,1.9432127336,-2.21881 4663,0.1414336794||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0505033|RM SD=0.000e+000|RMSF=3.746e-006|Thermal=0.|Dipole=-2.0485469,-0.0000514, -0.7721899|PG=C01 [X(C10H10O3)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:28:26 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------------------------------- DielsAlder_fragment1Opt(toEXO)_Opt_ExoTS(method1) ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt(toEXO)_Opt_ExoTS(method1).chk Charge = 0 Multiplicity = 1 C,0,-2.2198347038,0.6982530934,-0.7666409355 H,0,-2.8024631652,1.2543997352,-1.5150315497 C,0,-2.2198861129,-0.6984956766,-0.7663549896 H,0,-2.8025681473,-1.2549130351,-1.51450294 C,0,-1.3122894967,-1.3554714238,0.0636697153 H,0,-1.1499615436,-2.4413004613,-0.0339876816 C,0,-1.3122163075,1.3555079074,0.0631290997 H,0,-1.1498269207,2.441288907,-0.0349889179 C,0,0.3924567655,-0.7053405236,-1.111875115 H,0,0.0627593446,-1.3474063144,-1.9320862539 C,0,0.3925228642,0.7047683489,-1.1121556652 H,0,0.0628682401,1.3465463848,-1.9325996984 C,0,-0.9531987658,0.7613066623,1.3812322078 H,0,0.0463387104,1.1462013224,1.7221043016 H,0,-1.7067582036,1.1310595118,2.1320060724 C,0,-0.953277619,-0.7607634755,1.3815431806 H,0,0.0462027616,-1.1456262653,1.7226176527 H,0,-1.7069158809,-1.1301252537,2.1324307579 C,0,1.4947012938,1.1396372344,-0.2118010705 C,0,1.4945489703,-1.1399804826,-0.2113360451 O,0,2.1285135541,-0.000103603,0.3233406752 O,0,1.9435314489,2.2185591701,0.1404840797 O,0,1.9432127336,-2.218814663,0.1414336794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(5,10) 2.4236 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(5,20) 2.8285 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.5602 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R13 R(7,11) 2.1705 calculate D2E/DX2 analytically ! ! R14 R(7,12) 2.4236 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(7,19) 2.8286 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.5602 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.4881 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(11,19) 1.4881 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R26 R(14,19) 2.4162 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R28 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R29 R(17,20) 2.4162 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R31 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7681 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1164 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3948 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.116 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.768 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.482 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 119.6934 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 115.8583 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.4809 calculate D2E/DX2 analytically ! ! A11 A(1,7,13) 119.6946 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 115.8592 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 125.9822 calculate D2E/DX2 analytically ! ! A14 A(10,9,20) 120.4074 calculate D2E/DX2 analytically ! ! A15 A(11,9,20) 106.9873 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 125.983 calculate D2E/DX2 analytically ! ! A17 A(9,11,19) 106.986 calculate D2E/DX2 analytically ! ! A18 A(12,11,19) 120.4079 calculate D2E/DX2 analytically ! ! A19 A(7,13,14) 110.2455 calculate D2E/DX2 analytically ! ! A20 A(7,13,15) 107.3159 calculate D2E/DX2 analytically ! ! A21 A(7,13,16) 113.5174 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.286 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.0239 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.1572 calculate D2E/DX2 analytically ! ! A25 A(5,16,13) 113.5176 calculate D2E/DX2 analytically ! ! A26 A(5,16,17) 110.245 calculate D2E/DX2 analytically ! ! A27 A(5,16,18) 107.3159 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 110.0241 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.1568 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.2864 calculate D2E/DX2 analytically ! ! A31 A(11,19,21) 109.0519 calculate D2E/DX2 analytically ! ! A32 A(11,19,22) 134.8558 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 116.0922 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 109.0519 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 134.8562 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 116.0917 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.3447 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.3472 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.3423 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,13) 155.3326 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 168.9661 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,13) -34.3589 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -168.966 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) 34.3623 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 1.3423 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) -155.3294 calculate D2E/DX2 analytically ! ! D13 D(3,5,16,13) -32.8831 calculate D2E/DX2 analytically ! ! D14 D(3,5,16,17) -156.8371 calculate D2E/DX2 analytically ! ! D15 D(3,5,16,18) 87.8171 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) 169.4034 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 45.4494 calculate D2E/DX2 analytically ! ! D18 D(6,5,16,18) -69.8964 calculate D2E/DX2 analytically ! ! D19 D(1,7,13,14) 156.8319 calculate D2E/DX2 analytically ! ! D20 D(1,7,13,15) -87.8224 calculate D2E/DX2 analytically ! ! D21 D(1,7,13,16) 32.8781 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,14) -45.452 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,15) 69.8937 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,16) -169.4058 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,19) -151.1417 calculate D2E/DX2 analytically ! ! D27 D(20,9,11,12) 151.1448 calculate D2E/DX2 analytically ! ! D28 D(20,9,11,19) 0.0015 calculate D2E/DX2 analytically ! ! D29 D(10,9,20,21) 153.6405 calculate D2E/DX2 analytically ! ! D30 D(10,9,20,23) -26.2042 calculate D2E/DX2 analytically ! ! D31 D(11,9,20,21) 0.5655 calculate D2E/DX2 analytically ! ! D32 D(11,9,20,23) -179.2792 calculate D2E/DX2 analytically ! ! D33 D(9,11,19,21) -0.5681 calculate D2E/DX2 analytically ! ! D34 D(9,11,19,22) 179.2746 calculate D2E/DX2 analytically ! ! D35 D(12,11,19,21) -153.6433 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,22) 26.1994 calculate D2E/DX2 analytically ! ! D37 D(7,13,16,5) 0.0029 calculate D2E/DX2 analytically ! ! D38 D(7,13,16,17) 124.0768 calculate D2E/DX2 analytically ! ! D39 D(7,13,16,18) -119.6542 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,5) -124.0713 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.0026 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.2716 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,5) 119.66 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.266 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.003 calculate D2E/DX2 analytically ! ! D46 D(11,19,21,20) 0.9218 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) -178.954 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) -0.9209 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) 178.9566 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 -2.219835 0.698253 -0.766641 2 1 0 -2.802463 1.254400 -1.515032 3 6 0 -2.219886 -0.698496 -0.766355 4 1 0 -2.802568 -1.254913 -1.514503 5 6 0 -1.312289 -1.355471 0.063670 6 1 0 -1.149962 -2.441300 -0.033988 7 6 0 -1.312216 1.355508 0.063129 8 1 0 -1.149827 2.441289 -0.034989 9 6 0 0.392457 -0.705341 -1.111875 10 1 0 0.062759 -1.347406 -1.932086 11 6 0 0.392523 0.704768 -1.112156 12 1 0 0.062868 1.346546 -1.932600 13 6 0 -0.953199 0.761307 1.381232 14 1 0 0.046339 1.146201 1.722104 15 1 0 -1.706758 1.131060 2.132006 16 6 0 -0.953278 -0.760763 1.381543 17 1 0 0.046203 -1.145626 1.722618 18 1 0 -1.706916 -1.130125 2.132431 19 6 0 1.494701 1.139637 -0.211801 20 6 0 1.494549 -1.139980 -0.211336 21 8 0 2.128514 -0.000104 0.323341 22 8 0 1.943531 2.218559 0.140484 23 8 0 1.943213 -2.218815 0.141434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099474 0.000000 3 C 1.396749 2.171109 0.000000 4 H 2.171113 2.509313 1.099474 0.000000 5 C 2.393917 3.394752 1.394378 2.172941 0.000000 6 H 3.396793 4.310737 2.172204 2.516058 1.102230 7 C 1.394372 2.172936 2.393917 3.394756 2.710979 8 H 2.172189 2.516036 3.396788 4.310734 3.801515 9 C 2.985520 3.769699 2.635103 3.266852 2.170423 10 H 3.279210 3.892664 2.643952 2.897073 2.423606 11 C 2.635116 3.266855 2.985533 3.769727 2.921222 12 H 2.643951 2.897064 3.279221 3.892701 3.630021 13 C 2.494334 3.471493 2.889230 3.983791 2.519061 14 H 3.395593 4.313517 3.838113 4.935306 3.294638 15 H 2.975353 3.810074 3.465699 4.493405 3.258290 16 C 2.889220 3.983782 2.494322 3.471476 1.489751 17 H 3.838128 4.935321 3.395596 4.313512 2.154448 18 H 3.465641 4.493347 2.975299 3.810007 2.118085 19 C 3.781593 4.491904 4.181438 5.088952 3.765720 20 C 4.181401 5.088909 3.781532 4.491845 2.828499 21 O 4.536948 5.409984 4.536934 5.409971 3.707233 22 O 4.524138 5.118086 5.163876 6.109783 4.835283 23 O 5.163802 6.109708 4.524029 5.117975 3.368932 6 7 8 9 10 6 H 0.000000 7 C 3.801514 0.000000 8 H 4.882589 1.102233 0.000000 9 C 2.560166 2.921240 3.666006 0.000000 10 H 2.504012 3.630040 4.407216 1.092564 0.000000 11 C 3.665986 2.170459 2.560202 1.410109 2.234379 12 H 4.407206 2.423607 2.504000 2.234381 2.693953 13 C 3.506887 1.489753 2.206056 3.190208 4.056713 14 H 4.169552 2.154456 2.489064 3.402858 4.423964 15 H 4.214654 2.118087 2.592825 4.278064 5.078467 16 C 2.206041 2.519059 3.506898 2.833939 3.515199 17 H 2.489025 3.294674 4.169608 2.889307 3.660307 18 H 2.592826 3.258246 4.214624 3.887586 4.438385 19 C 4.455219 2.828599 2.952810 2.330026 3.345927 20 C 2.952680 3.765730 4.455257 1.488116 2.248117 21 O 4.103112 3.707292 4.103208 2.360317 3.342083 22 O 5.595930 3.369085 3.106327 3.538845 4.533096 23 O 3.106123 4.835259 5.595944 2.503244 2.931713 11 12 13 14 15 11 C 0.000000 12 H 1.092556 0.000000 13 C 2.833928 3.515164 0.000000 14 H 2.889245 3.660229 1.124016 0.000000 15 H 3.887582 4.438359 1.126157 1.800444 0.000000 16 C 3.190219 4.056704 1.522070 2.179846 2.170235 17 H 3.402916 4.424005 2.179849 2.291828 2.902373 18 H 4.278062 5.078436 2.170231 2.902401 2.261185 19 C 1.488135 2.248134 2.945013 2.416151 3.967726 20 C 2.330029 3.345934 3.484628 3.325978 4.571350 21 O 2.360330 3.342099 3.346017 2.757899 4.388634 22 O 2.503257 2.931719 3.471900 2.692734 4.298073 23 O 3.538851 4.533113 4.336753 4.173725 5.339131 16 17 18 19 20 16 C 0.000000 17 H 1.124016 0.000000 18 H 1.126158 1.800448 0.000000 19 C 3.484662 3.326042 4.571389 0.000000 20 C 2.944983 2.416178 3.967709 2.279618 0.000000 21 O 3.346017 2.757937 4.388653 1.409647 1.409649 22 O 4.336830 4.173817 5.339223 1.220502 3.406633 23 O 3.471807 2.692680 4.297994 3.406631 1.220504 21 22 23 21 O 0.000000 22 O 2.233858 0.000000 23 O 2.233854 4.437374 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 2.306583 -0.698415 -0.663431 2 1 0 2.914997 -1.254706 -1.390903 3 6 0 2.306595 0.698334 -0.663444 4 1 0 2.915032 1.254607 -1.390912 5 6 0 1.370559 1.355462 0.134244 6 1 0 1.211717 2.441266 0.030745 7 6 0 1.370560 -1.355517 0.134285 8 1 0 1.211718 -2.441324 0.030791 9 6 0 -0.292091 0.705032 -1.099964 10 1 0 0.066029 1.346931 -1.908302 11 6 0 -0.292119 -0.705077 -1.099943 12 1 0 0.065994 -1.347022 -1.908239 13 6 0 0.965728 -0.761043 1.438922 14 1 0 -0.045094 -1.145893 1.744770 15 1 0 1.692622 -1.130614 2.215628 16 6 0 0.965765 0.761027 1.438908 17 1 0 -0.045023 1.145935 1.744795 18 1 0 1.692719 1.130571 2.215571 19 6 0 -1.425052 -1.139784 -0.238526 20 6 0 -1.424962 1.139834 -0.238547 21 8 0 -2.077185 0.000054 0.273914 22 8 0 -1.885886 -2.218643 0.098106 23 8 0 -1.885692 2.218731 0.098110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201053 0.8809139 0.6754674 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 424.7383213093 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt(toEXO )_Opt_ExoTS(method1).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= 12.518325 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390520 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276890 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411773 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373756 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374114 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374325 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374232 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -1.374234 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -1.374237 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.730D-05 DiagD=F ESCF= -1.374236 Diff= 0.997D-06 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.534D-05 DiagD=F ESCF= -1.374237 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374237 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.553D-05 DiagD=F ESCF= -1.374237 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374237 Diff=-0.118D-06 RMSDP= 0.916D-05. It= 16 PL= 0.689D-06 DiagD=F ESCF= -1.374237 Diff=-0.737D-06 RMSDP= 0.132D-06. It= 17 PL= 0.380D-06 DiagD=F ESCF= -1.374237 Diff= 0.576D-06 RMSDP= 0.980D-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= 58 Difference= 1.6192164904D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1598194939D-04 Energy= -0.050503263385 NIter= 18. Dipole moment= 2.074259 -0.000057 -0.700194 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55590 -1.45665 -1.44462 -1.36899 -1.23233 Alpha occ. eigenvalues -- -1.19007 -1.18101 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81025 -0.67969 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54827 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46963 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36671 -0.34275 Alpha virt. eigenvalues -- -0.04044 -0.02012 0.03386 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15449 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 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 4.148953 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148948 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859929 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080689 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080684 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205208 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829379 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151545 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151548 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892475 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897095 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677338 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677334 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264588 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263207 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263209 Mulliken atomic charges: 1 1 C -0.148953 2 H 0.140071 3 C -0.148948 4 H 0.140071 5 C -0.080689 6 H 0.138112 7 C -0.080684 8 H 0.138110 9 C -0.205208 10 H 0.170621 11 C -0.205215 12 H 0.170622 13 C -0.151545 14 H 0.107523 15 H 0.102905 16 C -0.151548 17 H 0.107525 18 H 0.102905 19 C 0.322662 20 C 0.322666 21 O -0.264588 22 O -0.263207 23 O -0.263209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008882 2 H 0.000000 3 C -0.008877 4 H 0.000000 5 C 0.057423 6 H 0.000000 7 C 0.057426 8 H 0.000000 9 C -0.034587 10 H 0.000000 11 C -0.034592 12 H 0.000000 13 C 0.058884 14 H 0.000000 15 H 0.000000 16 C 0.058882 17 H 0.000000 18 H 0.000000 19 C 0.322662 20 C 0.322666 21 O -0.264588 22 O -0.263207 23 O -0.263209 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157118 2 H 0.140661 3 C -0.157099 4 H 0.140663 5 C -0.119176 6 H 0.098362 7 C -0.119152 8 H 0.098358 9 C -0.136221 10 H 0.094500 11 C -0.136261 12 H 0.094507 13 C -0.063225 14 H 0.057193 15 H 0.058167 16 C -0.063227 17 H 0.057195 18 H 0.058166 19 C 1.155022 20 C 1.154996 21 O -0.819761 22 O -0.718055 23 O -0.718042 Sum of APT charges= 0.00045 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016458 2 H 0.000000 3 C -0.016436 4 H 0.000000 5 C -0.020813 6 H 0.000000 7 C -0.020794 8 H 0.000000 9 C -0.041721 10 H 0.000000 11 C -0.041754 12 H 0.000000 13 C 0.052134 14 H 0.000000 15 H 0.000000 16 C 0.052134 17 H 0.000000 18 H 0.000000 19 C 1.155022 20 C 1.154996 21 O -0.819761 22 O -0.718055 23 O -0.718042 Sum of APT charges= 0.00045 Full mass-weighted force constant matrix: Low frequencies --- -811.4278 -5.1922 -4.6654 -2.6101 0.0226 0.0576 Low frequencies --- 0.0877 60.5675 123.7635 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3315161 16.5780527 8.9904233 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 -- -811.4278 60.5675 123.7634 Red. masses -- 7.0391 4.4863 7.1663 Frc consts -- 2.7307 0.0097 0.0647 IR Inten -- 96.5753 0.5536 0.0413 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 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 3 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 4 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 5 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 6 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 7 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 8 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 9 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 10 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 11 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 12 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 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 0.11 4 5 6 A A A Frequencies -- 139.1505 167.2594 219.0648 Red. masses -- 8.3645 14.4017 4.4249 Frc consts -- 0.0954 0.2374 0.1251 IR Inten -- 4.1490 0.3644 0.2170 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 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 4 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 10 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 11 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 12 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.19 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 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 -- 234.6683 257.6893 359.3538 Red. masses -- 3.8321 1.9123 3.0002 Frc consts -- 0.1243 0.0748 0.2283 IR Inten -- 3.3566 0.1319 2.7851 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 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 3 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 4 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 5 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 6 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 7 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 8 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 9 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 11 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 12 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 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 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 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 -- 390.6501 446.6253 500.6416 Red. masses -- 11.0570 7.0394 2.1228 Frc consts -- 0.9942 0.8273 0.3135 IR Inten -- 19.6196 0.0305 0.0498 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 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 3 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 4 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 5 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 6 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 7 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 8 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 9 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 10 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 11 6 0.16 -0.02 -0.11 0.21 -0.02 0.29 0.00 0.01 -0.04 12 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 13 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 14 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 15 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 16 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 17 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 18 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 19 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 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 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9133 581.9273 601.4620 Red. masses -- 6.2306 5.5746 5.5629 Frc consts -- 1.1304 1.1122 1.1857 IR Inten -- 17.5145 0.4722 1.3450 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 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 0.03 0.19 0.13 3 6 0.05 0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 4 1 0.15 0.00 0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 5 6 0.01 0.00 -0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 6 1 0.01 0.01 0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 7 6 -0.01 0.00 0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 8 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 9 6 -0.19 0.14 0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 10 1 -0.35 0.34 0.10 0.04 -0.03 0.00 0.03 0.00 0.04 11 6 0.19 0.14 -0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 12 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 13 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 20 6 -0.23 -0.13 0.06 0.07 0.01 0.03 0.09 0.00 0.09 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 -- 674.1277 698.0613 734.4188 Red. masses -- 6.7833 12.1724 6.0608 Frc consts -- 1.8162 3.4947 1.9261 IR Inten -- 9.2732 0.8593 4.8225 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 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 3 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 4 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 5 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 6 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 7 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 8 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 9 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 10 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 11 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 12 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 13 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 16 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 19 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 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 -0.38 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.4926 802.0862 819.5248 Red. masses -- 5.8277 1.1460 1.2141 Frc consts -- 2.0437 0.4344 0.4804 IR Inten -- 7.6071 72.1716 0.3684 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 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 3 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 4 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 5 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 6 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 7 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 9 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 10 1 -0.23 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 11 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 12 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 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 -- 877.5499 891.6247 970.8725 Red. masses -- 1.5099 1.1529 1.4831 Frc consts -- 0.6851 0.5400 0.8237 IR Inten -- 1.2915 13.5606 1.0315 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 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 3 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 4 1 0.05 -0.01 0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 5 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 6 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 7 6 0.03 0.08 0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 8 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 9 6 0.00 -0.04 0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 10 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 0.41 0.16 0.32 11 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.06 -0.01 0.02 12 1 0.02 -0.07 0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 13 6 0.03 -0.02 0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 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 -- 976.6115 984.5144 996.7467 Red. masses -- 1.3215 1.4596 2.0593 Frc consts -- 0.7426 0.8335 1.2055 IR Inten -- 0.0546 2.7380 0.1074 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 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 3 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 4 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 5 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 6 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.29 7 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 8 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.29 9 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 10 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 11 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 12 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.28 -0.11 0.22 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 20 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 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 -- 1059.0830 1063.9463 1069.2218 Red. masses -- 1.6378 2.0729 2.1143 Frc consts -- 1.0823 1.3825 1.4241 IR Inten -- 0.0759 1.9087 18.7245 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 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 3 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 5 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 6 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 7 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 8 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 9 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 10 1 -0.22 0.03 -0.04 -0.12 -0.18 -0.15 -0.46 0.38 0.23 11 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 12 1 0.22 0.03 0.04 -0.12 0.18 -0.15 0.46 0.38 -0.23 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.06 0.13 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.06 -0.13 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 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 -- 1095.8339 1099.6567 1101.8058 Red. masses -- 1.1611 5.3940 1.6986 Frc consts -- 0.8215 3.8430 1.2149 IR Inten -- 3.3514 2.7485 9.3281 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 1 0.01 0.00 0.01 0.02 -0.03 0.02 0.15 0.36 -0.20 3 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 4 1 0.01 0.00 0.01 0.02 0.03 0.02 -0.15 0.36 0.20 5 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 6 1 -0.13 -0.01 0.04 -0.16 0.00 0.09 -0.15 -0.11 0.02 7 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 8 1 -0.13 0.01 0.04 -0.16 0.00 0.09 0.15 -0.11 -0.02 9 6 0.05 0.03 -0.03 0.24 0.01 -0.20 0.04 0.02 0.01 10 1 -0.32 0.55 0.22 0.36 -0.20 -0.33 -0.11 -0.09 -0.14 11 6 0.05 -0.03 -0.03 0.24 -0.01 -0.20 -0.04 0.02 -0.01 12 1 -0.32 -0.55 0.22 0.35 0.20 -0.33 0.11 -0.09 0.14 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 -0.01 -0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 0.11 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.04 0.00 -0.11 0.04 0.12 0.17 -0.27 19 6 -0.03 0.00 0.00 -0.02 -0.07 0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.02 0.07 0.04 0.00 0.01 0.00 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 0.05 0.00 0.01 0.00 23 8 -0.01 0.03 0.01 -0.07 0.13 0.05 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5497 1167.4352 1182.3208 Red. masses -- 1.1597 1.1564 1.2223 Frc consts -- 0.9203 0.9286 1.0067 IR Inten -- 1.3507 3.1944 0.6678 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 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 3 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 4 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 5 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 6 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 7 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 8 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 11 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 14 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 15 1 -0.09 0.39 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 17 1 0.09 0.35 -0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 18 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 1198.8374 1203.0291 1208.4894 Red. masses -- 1.4499 1.5063 2.0837 Frc consts -- 1.2277 1.2844 1.7929 IR Inten -- 87.8610 0.8690 167.4343 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 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 3 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 5 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 6 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.41 7 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 8 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.41 9 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 10 1 0.11 -0.12 -0.07 -0.07 0.01 -0.03 0.21 -0.21 -0.12 11 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 12 1 -0.11 -0.12 0.07 -0.07 -0.01 -0.03 -0.21 -0.21 0.12 13 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 14 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 15 1 0.00 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 16 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 17 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 18 1 0.00 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 19 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.01 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 -- 1242.7413 1303.9891 1335.8410 Red. masses -- 1.1068 2.6412 1.3209 Frc consts -- 1.0071 2.6461 1.3887 IR Inten -- 3.1998 0.0631 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 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 3 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 4 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 5 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 6 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 7 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 8 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 9 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 10 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 11 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 12 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 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 -- 1391.6332 1401.3885 1409.5548 Red. masses -- 8.1321 1.1165 3.5026 Frc consts -- 9.2790 1.2919 4.1002 IR Inten -- 220.2730 5.3805 1.5407 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 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 4 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 5 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 6 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 7 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 8 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 9 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 11 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 13 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 16 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.40 0.05 0.27 -0.27 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1415.0455 1442.3874 1470.9178 Red. masses -- 1.1219 2.2893 6.0579 Frc consts -- 1.3235 2.8062 7.7223 IR Inten -- 3.2219 2.8855 95.7474 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 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 3 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 4 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 5 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 6 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 7 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 8 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 10 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 12 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 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 -- 1544.2198 1665.8352 1691.7573 Red. masses -- 4.5810 9.5882 8.3934 Frc consts -- 6.4361 15.6766 14.1536 IR Inten -- 1.8906 14.3296 17.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 3 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 4 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 5 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 6 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 7 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 8 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 9 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 10 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 11 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 12 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 13 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 14 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 15 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 16 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 17 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 18 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.01 0.00 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 -- 2098.6576 2176.0251 2980.4849 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1409 35.9073 5.6889 IR Inten -- 632.2213 202.3058 0.0432 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 1 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 0.01 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 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 -0.14 -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 -- 3003.1680 3071.7597 3073.0054 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8128 5.8255 5.8513 IR Inten -- 17.1186 11.7299 4.7202 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 1 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 1 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.13 0.50 0.18 -0.14 0.49 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.13 0.50 -0.18 -0.14 -0.49 0.18 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3165.4001 3166.5569 3186.3836 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3691 6.3686 6.4447 IR Inten -- 57.3819 4.7803 32.8264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 2 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 3 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 4 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 8 1 0.10 0.69 0.07 -0.10 -0.67 -0.07 0.02 0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 -0.01 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 6 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 61 62 63 A A A Frequencies -- 3196.5894 3224.3189 3230.4161 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5402 6.6189 6.6840 IR Inten -- 59.1625 46.3390 82.8519 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 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.52 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.24 0.42 0.52 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 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 6 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1479.168342048.714762671.84040 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22011 0.88091 0.67547 1 imaginary frequencies ignored. Zero-point vibrational energy 486483.3 (Joules/Mol) 116.27229 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.14 178.07 200.21 240.65 315.19 (Kelvin) 337.63 370.76 517.03 562.06 642.59 720.31 798.40 837.26 865.37 969.92 1004.35 1056.66 1110.00 1154.02 1179.11 1262.60 1282.85 1396.87 1405.12 1416.49 1434.09 1523.78 1530.78 1538.37 1576.66 1582.16 1585.25 1669.77 1679.68 1701.09 1724.86 1730.89 1738.74 1788.03 1876.15 1921.97 2002.25 2016.28 2028.03 2035.93 2075.27 2116.32 2221.79 2396.76 2434.06 3019.50 3130.81 4288.25 4320.88 4419.57 4421.36 4554.30 4555.96 4584.49 4599.17 4639.07 4647.84 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195294 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149523 Sum of electronic and zero-point Energies= 0.134788 Sum of electronic and thermal Energies= 0.144791 Sum of electronic and thermal Enthalpies= 0.145735 Sum of electronic and thermal Free Energies= 0.099019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.245 98.322 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.284 26.413 Vibration 1 0.597 1.973 4.439 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 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 0.167704D-68 -68.775456 -158.361339 Total V=0 0.283550D+17 16.452629 37.883578 Vib (Bot) 0.176290D-82 -82.753773 -190.547603 Vib (Bot) 1 0.340924D+01 0.532658 1.226490 Vib (Bot) 2 0.164973D+01 0.217414 0.500614 Vib (Bot) 3 0.146160D+01 0.164828 0.379531 Vib (Bot) 4 0.120594D+01 0.081326 0.187259 Vib (Bot) 5 0.903300D+00 -0.044168 -0.101701 Vib (Bot) 6 0.837577D+00 -0.076975 -0.177242 Vib (Bot) 7 0.754597D+00 -0.122285 -0.281571 Vib (Bot) 8 0.510276D+00 -0.292195 -0.672804 Vib (Bot) 9 0.459356D+00 -0.337850 -0.777929 Vib (Bot) 10 0.385012D+00 -0.414526 -0.954481 Vib (Bot) 11 0.328098D+00 -0.483996 -1.114443 Vib (Bot) 12 0.281470D+00 -0.550568 -1.267729 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341887 Vib (Bot) 14 0.247888D+00 -0.605745 -1.394779 Vib (V=0) 0.298066D+03 2.474312 5.697314 Vib (V=0) 1 0.394571D+01 0.596125 1.372629 Vib (V=0) 2 0.222384D+01 0.347104 0.799235 Vib (V=0) 3 0.204476D+01 0.310641 0.715278 Vib (V=0) 4 0.180549D+01 0.256594 0.590829 Vib (V=0) 5 0.153245D+01 0.185386 0.426867 Vib (V=0) 6 0.147547D+01 0.168929 0.388974 Vib (V=0) 7 0.140522D+01 0.147743 0.340192 Vib (V=0) 8 0.121441D+01 0.084365 0.194258 Vib (V=0) 9 0.117898D+01 0.071505 0.164646 Vib (V=0) 10 0.113106D+01 0.053485 0.123153 Vib (V=0) 11 0.109804D+01 0.040617 0.093524 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105808D+01 0.024517 0.056452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101859D+07 6.008001 13.833934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009882 -0.000000591 -0.000003459 2 1 0.000000250 0.000000803 -0.000000658 3 6 -0.000006147 -0.000002716 -0.000003321 4 1 0.000001147 -0.000000222 -0.000001057 5 6 -0.000003696 0.000000420 0.000006245 6 1 0.000003412 -0.000003997 0.000000746 7 6 0.000003991 0.000002139 0.000007538 8 1 0.000004217 0.000002042 0.000002787 9 6 -0.000002688 -0.000011256 -0.000010785 10 1 0.000000253 0.000002160 0.000003775 11 6 0.000009754 0.000010698 0.000001086 12 1 0.000000384 0.000000053 0.000001032 13 6 -0.000001016 -0.000000021 -0.000002739 14 1 -0.000000257 0.000000915 -0.000000332 15 1 -0.000000413 -0.000000839 -0.000000501 16 6 0.000001048 0.000001991 -0.000000286 17 1 0.000000110 -0.000000222 0.000000509 18 1 -0.000000129 0.000000232 -0.000000560 19 6 -0.000004919 -0.000001342 -0.000004801 20 6 0.000005861 -0.000001322 0.000004488 21 8 -0.000001367 0.000000599 -0.000000240 22 8 -0.000000201 0.000000437 0.000000984 23 8 0.000000287 0.000000038 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011256 RMS 0.000003739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011217 RMS 0.000002233 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 --- -0.04887 0.00235 0.00684 0.00953 0.01012 Eigenvalues --- 0.01132 0.01245 0.01289 0.01622 0.01793 Eigenvalues --- 0.01921 0.01995 0.02283 0.02494 0.03217 Eigenvalues --- 0.03261 0.03902 0.04181 0.04222 0.04420 Eigenvalues --- 0.04728 0.06414 0.07695 0.08380 0.08533 Eigenvalues --- 0.08754 0.08754 0.10213 0.10305 0.10574 Eigenvalues --- 0.11037 0.11303 0.11790 0.12932 0.17315 Eigenvalues --- 0.17514 0.17622 0.18140 0.25453 0.29089 Eigenvalues --- 0.30398 0.30648 0.31652 0.31660 0.32159 Eigenvalues --- 0.33601 0.34897 0.35488 0.35824 0.36502 Eigenvalues --- 0.38580 0.38616 0.39746 0.40080 0.40788 Eigenvalues --- 0.44323 0.46529 0.50434 0.58382 0.62376 Eigenvalues --- 0.69289 1.17535 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 --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00029 0.10819 -0.10974 0.00029 -0.10975 R6 R7 R8 R9 R10 1 -0.01483 0.40772 0.15029 -0.00885 0.15726 R11 R12 R13 R14 R15 1 0.22018 -0.01483 0.40770 0.15029 -0.00885 R16 R17 R18 R19 R20 1 0.15725 0.22016 -0.01394 -0.12380 -0.00177 R21 R22 R23 R24 R25 1 -0.01394 -0.00176 0.00052 -0.00033 0.00514 R26 R27 R28 R29 R30 1 0.00786 0.00052 -0.00033 0.00786 0.00596 R31 R32 R33 A1 A2 1 -0.00311 0.00597 -0.00311 -0.03516 0.02388 A3 A4 A5 A6 A7 1 0.00697 -0.03516 0.00698 0.02388 0.01989 A8 A9 A10 A11 A12 1 0.03580 0.00560 0.01988 0.03579 0.00560 A13 A14 A15 A16 A17 1 0.05864 0.02850 0.02179 0.05863 0.02179 A18 A19 A20 A21 A22 1 0.02850 0.00351 -0.01128 0.00757 0.00180 A23 A24 A25 A26 A27 1 -0.00321 0.00106 0.00757 0.00351 -0.01128 A28 A29 A30 A31 A32 1 -0.00321 0.00106 0.00180 -0.01574 0.00854 A33 A34 A35 A36 A37 1 0.00722 -0.01574 0.00855 0.00721 -0.01101 D1 D2 D3 D4 D5 1 0.00000 -0.02615 0.02615 0.00000 -0.04882 D6 D7 D8 D9 D10 1 0.12449 -0.08102 0.09229 0.08103 -0.09229 D11 D12 D13 D14 D15 1 0.04882 -0.12449 0.08754 0.08347 0.08578 D16 D17 D18 D19 D20 1 -0.08086 -0.08494 -0.08262 -0.08347 -0.08578 D21 D22 D23 D24 D25 1 -0.08754 0.08493 0.08262 0.08086 -0.00001 D26 D27 D28 D29 D30 1 -0.22504 0.22504 0.00001 0.18410 0.17490 D31 D32 D33 D34 D35 1 -0.03645 -0.04565 0.03644 0.04564 -0.18409 D36 D37 D38 D39 D40 1 -0.17489 0.00000 0.00769 0.00866 -0.00769 D41 D42 D43 D44 D45 1 0.00000 0.00096 -0.00866 -0.00097 0.00000 D46 D47 D48 D49 1 -0.05947 -0.06674 0.05947 0.06674 Angle between quadratic step and forces= 72.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R2 2.63947 0.00001 0.00000 0.00000 0.00000 2.63948 R3 2.63498 0.00001 0.00000 0.00003 0.00003 2.63501 R4 2.07771 0.00000 0.00000 0.00000 0.00000 2.07770 R5 2.63499 0.00001 0.00000 0.00002 0.00002 2.63501 R6 2.08291 0.00000 0.00000 0.00001 0.00001 2.08292 R7 4.10150 0.00000 0.00000 0.00003 0.00003 4.10153 R8 4.57995 0.00000 0.00000 0.00000 0.00000 4.57996 R9 2.81522 0.00000 0.00000 0.00000 0.00000 2.81522 R10 5.34509 0.00000 0.00000 0.00007 0.00007 5.34516 R11 4.83801 0.00000 0.00000 -0.00003 -0.00003 4.83798 R12 2.08292 0.00000 0.00000 0.00001 0.00001 2.08292 R13 4.10157 0.00000 0.00000 -0.00004 -0.00004 4.10153 R14 4.57995 0.00000 0.00000 0.00000 0.00000 4.57996 R15 2.81523 0.00000 0.00000 -0.00001 -0.00001 2.81522 R16 5.34528 0.00000 0.00000 -0.00012 -0.00012 5.34515 R17 4.83808 0.00000 0.00000 -0.00010 -0.00010 4.83798 R18 2.06465 0.00000 0.00000 -0.00002 -0.00002 2.06463 R19 2.66472 0.00001 0.00000 0.00002 0.00002 2.66474 R20 2.81213 0.00000 0.00000 0.00001 0.00001 2.81215 R21 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R22 2.81217 -0.00001 0.00000 -0.00002 -0.00002 2.81215 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R25 2.87630 0.00000 0.00000 -0.00001 -0.00001 2.87629 R26 4.56586 0.00000 0.00000 0.00007 0.00007 4.56593 R27 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R28 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R29 4.56591 0.00000 0.00000 0.00002 0.00002 4.56593 R30 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R31 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R32 2.66385 0.00000 0.00000 0.00000 0.00000 2.66385 R33 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 A1 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A4 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A5 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10281 0.00000 0.00000 0.00002 0.00002 2.10283 A8 2.08904 0.00000 0.00000 0.00000 0.00000 2.08905 A9 2.02211 0.00000 0.00000 -0.00001 -0.00001 2.02210 A10 2.10279 0.00000 0.00000 0.00004 0.00004 2.10283 A11 2.08907 0.00000 0.00000 -0.00002 -0.00002 2.08905 A12 2.02213 0.00000 0.00000 -0.00003 -0.00003 2.02210 A13 2.19880 0.00000 0.00000 0.00001 0.00001 2.19881 A14 2.10151 0.00000 0.00000 0.00001 0.00001 2.10152 A15 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A16 2.19882 0.00000 0.00000 -0.00001 -0.00001 2.19881 A17 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A18 2.10151 0.00000 0.00000 0.00000 0.00000 2.10152 A19 1.92415 0.00000 0.00000 0.00000 0.00000 1.92414 A20 1.87302 0.00000 0.00000 0.00000 0.00000 1.87301 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A23 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A24 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A25 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A27 1.87302 0.00000 0.00000 0.00000 0.00000 1.87301 A28 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A29 1.90515 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85505 0.00000 0.00000 0.00000 0.00000 1.85505 A31 1.90331 0.00000 0.00000 0.00000 0.00000 1.90332 A32 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A33 2.02619 0.00000 0.00000 -0.00001 -0.00001 2.02619 A34 1.90332 0.00000 0.00000 0.00000 0.00000 1.90332 A35 2.35368 0.00000 0.00000 0.00000 0.00000 2.35368 A36 2.02618 0.00000 0.00000 0.00000 0.00000 2.02619 A37 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.97308 0.00000 0.00000 -0.00001 -0.00001 2.97307 D3 -2.97312 0.00000 0.00000 0.00005 0.00005 -2.97307 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02343 0.00000 0.00000 0.00000 0.00000 -0.02343 D6 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71103 D7 2.94901 0.00000 0.00000 -0.00003 -0.00003 2.94898 D8 -0.59968 0.00000 0.00000 -0.00006 -0.00006 -0.59974 D9 -2.94901 0.00000 0.00000 0.00003 0.00003 -2.94898 D10 0.59974 0.00000 0.00000 0.00000 0.00000 0.59974 D11 0.02343 0.00000 0.00000 0.00000 0.00000 0.02343 D12 -2.71101 0.00000 0.00000 -0.00002 -0.00002 -2.71103 D13 -0.57392 0.00000 0.00000 0.00001 0.00001 -0.57391 D14 -2.73732 0.00000 0.00000 0.00000 0.00000 -2.73732 D15 1.53270 0.00000 0.00000 0.00000 0.00000 1.53270 D16 2.95665 0.00000 0.00000 -0.00002 -0.00002 2.95662 D17 0.79324 0.00000 0.00000 -0.00003 -0.00003 0.79321 D18 -1.21992 0.00000 0.00000 -0.00003 -0.00003 -1.21995 D19 2.73723 0.00000 0.00000 0.00009 0.00009 2.73732 D20 -1.53279 0.00000 0.00000 0.00009 0.00009 -1.53270 D21 0.57383 0.00000 0.00000 0.00008 0.00008 0.57391 D22 -0.79329 0.00000 0.00000 0.00008 0.00008 -0.79321 D23 1.21988 0.00000 0.00000 0.00008 0.00008 1.21995 D24 -2.95669 0.00000 0.00000 0.00007 0.00007 -2.95662 D25 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D26 -2.63792 0.00000 0.00000 -0.00004 -0.00004 -2.63796 D27 2.63797 0.00000 0.00000 -0.00002 -0.00002 2.63796 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 2.68153 0.00000 0.00000 0.00004 0.00004 2.68157 D30 -0.45735 0.00000 0.00000 0.00004 0.00004 -0.45731 D31 0.00987 0.00000 0.00000 0.00003 0.00003 0.00990 D32 -3.12901 0.00000 0.00000 0.00003 0.00003 -3.12898 D33 -0.00992 0.00000 0.00000 0.00002 0.00002 -0.00990 D34 3.12893 0.00000 0.00000 0.00005 0.00005 3.12898 D35 -2.68158 0.00000 0.00000 0.00001 0.00001 -2.68157 D36 0.45727 0.00000 0.00000 0.00004 0.00004 0.45731 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 2.16555 0.00000 0.00000 -0.00004 -0.00004 2.16551 D39 -2.08836 0.00000 0.00000 -0.00004 -0.00004 -2.08840 D40 -2.16545 0.00000 0.00000 -0.00005 -0.00005 -2.16550 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 2.02932 0.00000 0.00000 -0.00004 -0.00004 2.02928 D43 2.08846 0.00000 0.00000 -0.00006 -0.00006 2.08840 D44 -2.02923 0.00000 0.00000 -0.00005 -0.00005 -2.02928 D45 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D46 0.01609 0.00000 0.00000 0.00000 0.00000 0.01609 D47 -3.12334 0.00000 0.00000 -0.00002 -0.00002 -3.12336 D48 -0.01607 0.00000 0.00000 -0.00002 -0.00002 -0.01609 D49 3.12338 0.00000 0.00000 -0.00002 -0.00002 3.12336 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.344496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R7 R(5,9) 2.1704 -DE/DX = 0.0 ! ! R8 R(5,10) 2.4236 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4898 -DE/DX = 0.0 ! ! R10 R(5,20) 2.8285 -DE/DX = 0.0 ! ! R11 R(6,9) 2.5602 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R13 R(7,11) 2.1705 -DE/DX = 0.0 ! ! R14 R(7,12) 2.4236 -DE/DX = 0.0 ! ! R15 R(7,13) 1.4898 -DE/DX = 0.0 ! ! R16 R(7,19) 2.8286 -DE/DX = 0.0 ! ! R17 R(8,11) 2.5602 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4101 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4881 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0926 -DE/DX = 0.0 ! ! R22 R(11,19) 1.4881 -DE/DX = 0.0 ! ! R23 R(13,14) 1.124 -DE/DX = 0.0 ! ! R24 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R25 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R26 R(14,19) 2.4162 -DE/DX = 0.0 ! ! R27 R(16,17) 1.124 -DE/DX = 0.0 ! ! R28 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R29 R(17,20) 2.4162 -DE/DX = 0.0 ! ! R30 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R31 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R32 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R33 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3944 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7681 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1164 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3948 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.116 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.768 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.482 -DE/DX = 0.0 ! ! A8 A(3,5,16) 119.6934 -DE/DX = 0.0 ! ! A9 A(6,5,16) 115.8583 -DE/DX = 0.0 ! ! A10 A(1,7,8) 120.4809 -DE/DX = 0.0 ! ! A11 A(1,7,13) 119.6946 -DE/DX = 0.0 ! ! A12 A(8,7,13) 115.8592 -DE/DX = 0.0 ! ! A13 A(10,9,11) 125.9822 -DE/DX = 0.0 ! ! A14 A(10,9,20) 120.4074 -DE/DX = 0.0 ! ! A15 A(11,9,20) 106.9873 -DE/DX = 0.0 ! ! A16 A(9,11,12) 125.983 -DE/DX = 0.0 ! ! A17 A(9,11,19) 106.986 -DE/DX = 0.0 ! ! A18 A(12,11,19) 120.4079 -DE/DX = 0.0 ! ! A19 A(7,13,14) 110.2455 -DE/DX = 0.0 ! ! A20 A(7,13,15) 107.3159 -DE/DX = 0.0 ! ! A21 A(7,13,16) 113.5174 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.286 -DE/DX = 0.0 ! ! A23 A(14,13,16) 110.0239 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.1572 -DE/DX = 0.0 ! ! A25 A(5,16,13) 113.5176 -DE/DX = 0.0 ! ! A26 A(5,16,17) 110.245 -DE/DX = 0.0 ! ! A27 A(5,16,18) 107.3159 -DE/DX = 0.0 ! ! A28 A(13,16,17) 110.0241 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.1568 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.2864 -DE/DX = 0.0 ! ! A31 A(11,19,21) 109.0519 -DE/DX = 0.0 ! ! A32 A(11,19,22) 134.8558 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.0922 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0519 -DE/DX = 0.0 ! ! A35 A(9,20,23) 134.8562 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.0917 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3447 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3472 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.3423 -DE/DX = 0.0 ! ! D6 D(2,1,7,13) 155.3326 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 168.9661 -DE/DX = 0.0 ! ! D8 D(3,1,7,13) -34.3589 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -168.966 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) 34.3623 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 1.3423 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) -155.3294 -DE/DX = 0.0 ! ! D13 D(3,5,16,13) -32.8831 -DE/DX = 0.0 ! ! D14 D(3,5,16,17) -156.8371 -DE/DX = 0.0 ! ! D15 D(3,5,16,18) 87.8171 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 169.4034 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 45.4494 -DE/DX = 0.0 ! ! D18 D(6,5,16,18) -69.8964 -DE/DX = 0.0 ! ! D19 D(1,7,13,14) 156.8319 -DE/DX = 0.0 ! ! D20 D(1,7,13,15) -87.8224 -DE/DX = 0.0 ! ! D21 D(1,7,13,16) 32.8781 -DE/DX = 0.0 ! ! D22 D(8,7,13,14) -45.452 -DE/DX = 0.0 ! ! D23 D(8,7,13,15) 69.8937 -DE/DX = 0.0 ! ! D24 D(8,7,13,16) -169.4058 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D26 D(10,9,11,19) -151.1417 -DE/DX = 0.0 ! ! D27 D(20,9,11,12) 151.1448 -DE/DX = 0.0 ! ! D28 D(20,9,11,19) 0.0015 -DE/DX = 0.0 ! ! D29 D(10,9,20,21) 153.6405 -DE/DX = 0.0 ! ! D30 D(10,9,20,23) -26.2042 -DE/DX = 0.0 ! ! D31 D(11,9,20,21) 0.5655 -DE/DX = 0.0 ! ! D32 D(11,9,20,23) -179.2792 -DE/DX = 0.0 ! ! D33 D(9,11,19,21) -0.5681 -DE/DX = 0.0 ! ! D34 D(9,11,19,22) 179.2746 -DE/DX = 0.0 ! ! D35 D(12,11,19,21) -153.6433 -DE/DX = 0.0 ! ! D36 D(12,11,19,22) 26.1994 -DE/DX = 0.0 ! ! D37 D(7,13,16,5) 0.0029 -DE/DX = 0.0 ! ! D38 D(7,13,16,17) 124.0768 -DE/DX = 0.0 ! ! D39 D(7,13,16,18) -119.6542 -DE/DX = 0.0 ! ! D40 D(14,13,16,5) -124.0713 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 0.0026 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.2716 -DE/DX = 0.0 ! ! D43 D(15,13,16,5) 119.66 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.266 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 0.003 -DE/DX = 0.0 ! ! D46 D(11,19,21,20) 0.9218 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -178.954 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.9209 -DE/DX = 0.0 ! ! 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00045|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:28:47 2011.