Entering Link 1 = C:\G09W\l1.exe PID= 3512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Nov-2009 ****************************************** %chk=F:\physical comp\4_ts_endo_opt.chk --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 4_ts_endo_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25391 -1.36028 0.31549 C -0.34541 -0.68506 -1.08565 C -0.34532 0.68509 -1.08564 C 1.25391 1.36012 0.31611 C 0.81731 0.69777 1.43397 C 0.81735 -0.69844 1.43367 H 0.05863 -1.32517 -1.8349 H 0.27309 -1.22662 2.19156 H 1.09314 2.41923 0.2389 H 0.27302 1.22559 2.19208 H 1.09328 -2.41939 0.2379 H 0.05897 1.3252 -1.83479 C 2.37777 -0.77995 -0.52331 H 2.34076 -1.16866 -1.53205 H 3.30791 -1.12926 -0.08743 C 2.37779 0.78022 -0.52293 H 3.30792 1.12928 -0.08682 H 2.34084 1.16946 -1.53147 C -1.45586 -1.14683 -0.2217 C -1.45574 1.14701 -0.22177 O -2.00263 0.00012 0.35194 O -1.86891 -2.23986 0.01268 O -1.86869 2.24004 0.01258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2309 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3707 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4605 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.074 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.5177 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.7707 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3702 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.7747 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0651 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.6133 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.7822 calculate D2E/DX2 analytically ! ! R12 R(2,14) 2.7656 calculate D2E/DX2 analytically ! ! R13 R(2,19) 1.4808 calculate D2E/DX2 analytically ! ! R14 R(3,4) 2.2312 calculate D2E/DX2 analytically ! ! R15 R(3,5) 2.7749 calculate D2E/DX2 analytically ! ! R16 R(3,9) 2.6136 calculate D2E/DX2 analytically ! ! R17 R(3,12) 1.0651 calculate D2E/DX2 analytically ! ! R18 R(3,16) 2.7823 calculate D2E/DX2 analytically ! ! R19 R(3,18) 2.7656 calculate D2E/DX2 analytically ! ! R20 R(3,20) 1.4808 calculate D2E/DX2 analytically ! ! R21 R(4,5) 1.3707 calculate D2E/DX2 analytically ! ! R22 R(4,9) 1.074 calculate D2E/DX2 analytically ! ! R23 R(4,12) 2.4608 calculate D2E/DX2 analytically ! ! R24 R(4,16) 1.5177 calculate D2E/DX2 analytically ! ! R25 R(4,20) 2.7707 calculate D2E/DX2 analytically ! ! R26 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R27 R(5,10) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(5,20) 2.8478 calculate D2E/DX2 analytically ! ! R29 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R30 R(6,19) 2.8476 calculate D2E/DX2 analytically ! ! R31 R(7,13) 2.7195 calculate D2E/DX2 analytically ! ! R32 R(9,20) 2.8857 calculate D2E/DX2 analytically ! ! R33 R(11,19) 2.886 calculate D2E/DX2 analytically ! ! R34 R(12,16) 2.7194 calculate D2E/DX2 analytically ! ! R35 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R37 R(13,16) 1.5602 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.085 calculate D2E/DX2 analytically ! ! R39 R(16,18) 1.0817 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.3941 calculate D2E/DX2 analytically ! ! R41 R(19,22) 1.1917 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.3941 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(6,1,11) 119.1716 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 120.1361 calculate D2E/DX2 analytically ! ! A3 A(11,1,13) 116.6082 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 126.9399 calculate D2E/DX2 analytically ! ! A5 A(3,2,19) 108.173 calculate D2E/DX2 analytically ! ! A6 A(7,2,19) 120.4979 calculate D2E/DX2 analytically ! ! A7 A(2,3,12) 126.9425 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 108.1737 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 120.4978 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 119.1731 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 120.1383 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 116.6083 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.8832 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.0294 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.5016 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8824 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 120.0286 calculate D2E/DX2 analytically ! ! A18 A(5,6,8) 119.5021 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 110.6504 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 106.8389 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 112.4734 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.7553 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 111.0748 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 108.7745 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 112.4708 calculate D2E/DX2 analytically ! ! A26 A(4,16,17) 106.8394 calculate D2E/DX2 analytically ! ! A27 A(4,16,18) 110.651 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 108.7737 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 111.0767 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.7557 calculate D2E/DX2 analytically ! ! A31 A(2,19,21) 106.119 calculate D2E/DX2 analytically ! ! A32 A(2,19,22) 131.3509 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 122.5274 calculate D2E/DX2 analytically ! ! A34 A(3,20,21) 106.1185 calculate D2E/DX2 analytically ! ! A35 A(3,20,23) 131.353 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 122.5257 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 110.7093 calculate D2E/DX2 analytically ! ! D1 D(11,1,6,5) -169.0711 calculate D2E/DX2 analytically ! ! D2 D(11,1,6,8) -3.5004 calculate D2E/DX2 analytically ! ! D3 D(13,1,6,5) 34.4117 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,8) -160.0175 calculate D2E/DX2 analytically ! ! D5 D(6,1,13,14) -157.248 calculate D2E/DX2 analytically ! ! D6 D(6,1,13,15) 86.9065 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,16) -32.3749 calculate D2E/DX2 analytically ! ! D8 D(11,1,13,14) 45.6535 calculate D2E/DX2 analytically ! ! D9 D(11,1,13,15) -70.192 calculate D2E/DX2 analytically ! ! D10 D(11,1,13,16) 170.5266 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,12) -0.0121 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,20) 156.2196 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,12) -156.2353 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,20) -0.0037 calculate D2E/DX2 analytically ! ! D15 D(3,2,19,21) -5.009 calculate D2E/DX2 analytically ! ! D16 D(3,2,19,22) 175.6019 calculate D2E/DX2 analytically ! ! D17 D(7,2,19,21) -163.0473 calculate D2E/DX2 analytically ! ! D18 D(7,2,19,22) 17.5635 calculate D2E/DX2 analytically ! ! D19 D(2,3,20,21) 5.0149 calculate D2E/DX2 analytically ! ! D20 D(2,3,20,23) -175.5995 calculate D2E/DX2 analytically ! ! D21 D(12,3,20,21) 163.0618 calculate D2E/DX2 analytically ! ! D22 D(12,3,20,23) -17.5526 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 169.0646 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) 3.4891 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,6) -34.4077 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,10) 160.0167 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,13) 32.3772 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,17) -86.902 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,18) 157.2514 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,13) -170.5137 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) 70.207 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,18) -45.6396 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0043 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) -165.6524 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 165.6486 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,8) 0.0006 calculate D2E/DX2 analytically ! ! D37 D(1,13,16,4) -0.0022 calculate D2E/DX2 analytically ! ! D38 D(1,13,16,17) 118.1427 calculate D2E/DX2 analytically ! ! D39 D(1,13,16,18) -124.6426 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,4) 124.6378 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -117.2173 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) -0.0026 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,4) -118.1486 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -0.0037 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 117.211 calculate D2E/DX2 analytically ! ! D46 D(2,19,21,20) 8.3946 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) -172.1493 calculate D2E/DX2 analytically ! ! D48 D(3,20,21,19) -8.3968 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) 172.1502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253911 -1.360279 0.315487 2 6 0 -0.345410 -0.685064 -1.085645 3 6 0 -0.345315 0.685088 -1.085635 4 6 0 1.253911 1.360117 0.316112 5 6 0 0.817310 0.697766 1.433965 6 6 0 0.817350 -0.698437 1.433670 7 1 0 0.058634 -1.325168 -1.834902 8 1 0 0.273086 -1.226618 2.191555 9 1 0 1.093139 2.419227 0.238896 10 1 0 0.273021 1.225587 2.192082 11 1 0 1.093280 -2.419386 0.237895 12 1 0 0.058973 1.325204 -1.834792 13 6 0 2.377765 -0.779945 -0.523310 14 1 0 2.340757 -1.168656 -1.532052 15 1 0 3.307910 -1.129260 -0.087430 16 6 0 2.377790 0.780224 -0.522931 17 1 0 3.307923 1.129284 -0.086819 18 1 0 2.340840 1.169458 -1.531469 19 6 0 -1.455857 -1.146829 -0.221704 20 6 0 -1.455738 1.147008 -0.221770 21 8 0 -2.002632 0.000122 0.351938 22 8 0 -1.868913 -2.239856 0.012679 23 8 0 -1.868688 2.240038 0.012584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.230900 0.000000 3 C 2.950287 1.370152 0.000000 4 C 2.720396 2.950511 2.231162 0.000000 5 C 2.382680 3.100415 2.774931 1.370739 0.000000 6 C 1.370749 2.774732 3.100456 2.382680 1.396203 7 H 2.460507 1.065068 2.183049 3.642294 3.918334 8 H 2.121206 3.378736 3.844088 3.342230 2.138545 9 H 3.783699 3.668849 2.613574 1.074022 2.113693 10 H 3.342223 3.844026 3.379039 2.121204 1.072188 11 H 1.074025 2.613324 3.668657 3.783723 3.350131 12 H 3.641894 2.183100 1.065098 2.460789 3.413726 13 C 1.517701 2.782248 3.142880 2.558817 2.906815 14 H 2.152058 2.765616 3.294031 3.315364 3.821214 15 H 2.105855 3.813199 4.199324 3.252500 3.443219 16 C 2.558867 3.143173 2.782263 1.517687 2.504264 17 H 3.252497 4.199566 3.813278 2.105850 2.949940 18 H 3.315453 3.294533 2.765648 2.152050 3.367111 19 C 2.770736 1.480781 2.309892 3.730532 3.363192 20 C 3.730594 2.309891 1.480767 2.770727 2.847810 21 O 3.529461 2.298371 2.298368 3.529298 3.099929 22 O 3.258432 2.438187 3.476053 4.775344 4.226757 23 O 4.775422 3.476018 2.438159 3.258376 3.407860 6 7 8 9 10 6 C 0.000000 7 H 3.413503 0.000000 8 H 1.072188 4.033368 0.000000 9 H 3.350130 4.403559 4.216343 0.000000 10 H 2.138539 4.771678 2.452205 2.431523 0.000000 11 H 2.113689 2.562088 2.431502 4.838613 4.216337 12 H 3.918304 2.650372 4.771699 2.562531 4.033789 13 C 2.504258 2.719542 3.464056 3.530711 3.978123 14 H 3.367103 2.307444 4.259562 4.191147 4.886421 15 H 2.949956 3.694568 3.796499 4.195648 4.466770 16 C 2.906837 3.395943 3.978144 2.217440 3.464058 17 H 3.443168 4.431479 4.466710 2.583662 3.796484 18 H 3.821270 3.394657 4.886481 2.500574 4.259561 19 C 2.847593 2.219886 2.969752 4.407526 3.800492 20 C 3.363492 3.317706 3.800930 2.885746 2.970095 21 O 3.100069 3.284430 3.173007 3.930477 3.172773 22 O 3.407521 2.822348 3.219054 5.525575 4.620279 23 O 4.227165 4.454040 4.620911 2.975860 3.219665 11 12 13 14 15 11 H 0.000000 12 H 4.403155 0.000000 13 C 2.217454 3.395355 0.000000 14 H 2.500647 3.393748 1.081678 0.000000 15 H 2.583573 4.430943 1.084980 1.738928 0.000000 16 C 3.530769 2.719356 1.560169 2.194956 2.168159 17 H 4.195610 3.694519 2.168150 2.881777 2.258544 18 H 4.191283 2.307201 2.194976 2.338114 2.881766 19 C 2.885954 3.317787 3.862930 4.016437 4.765691 20 C 4.407715 2.219897 4.301142 4.636002 5.281267 21 O 3.930865 3.284486 4.534583 4.876524 5.447055 22 O 2.976162 4.454161 4.522488 4.610313 5.295559 23 O 5.525781 2.822339 5.238305 5.632453 6.177325 16 17 18 19 20 16 C 0.000000 17 H 1.084981 0.000000 18 H 1.081673 1.738930 0.000000 19 C 4.301293 5.281334 4.636332 0.000000 20 C 3.862792 4.765605 4.016195 2.293837 0.000000 21 O 4.534540 5.446972 4.876507 1.394104 1.394124 22 O 5.238535 6.177429 5.632924 1.191746 3.420019 23 O 4.522213 5.295371 4.609812 3.419969 1.191706 21 22 23 21 O 0.000000 22 O 2.269467 0.000000 23 O 2.269433 4.479894 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253911 -1.360279 0.315487 2 6 0 -0.345410 -0.685064 -1.085645 3 6 0 -0.345315 0.685088 -1.085635 4 6 0 1.253911 1.360117 0.316112 5 6 0 0.817310 0.697766 1.433965 6 6 0 0.817350 -0.698437 1.433670 7 1 0 0.058634 -1.325168 -1.834902 8 1 0 0.273086 -1.226618 2.191555 9 1 0 1.093139 2.419227 0.238896 10 1 0 0.273021 1.225587 2.192082 11 1 0 1.093280 -2.419386 0.237895 12 1 0 0.058973 1.325204 -1.834792 13 6 0 2.377765 -0.779945 -0.523310 14 1 0 2.340757 -1.168656 -1.532052 15 1 0 3.307910 -1.129261 -0.087430 16 6 0 2.377790 0.780224 -0.522931 17 1 0 3.307923 1.129283 -0.086819 18 1 0 2.340840 1.169458 -1.531469 19 6 0 -1.455857 -1.146829 -0.221704 20 6 0 -1.455738 1.147008 -0.221770 21 8 0 -2.002632 0.000122 0.351938 22 8 0 -1.868913 -2.239856 0.012679 23 8 0 -1.868688 2.240038 0.012584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366209 0.8949822 0.6725163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8153848048 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.322169542831E-01 A.U. after 15 cycles Convg = 0.4708D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.32D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=3.44D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.08D-04 Max=7.12D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=1.82D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.30D-05 Max=3.57D-04 LinEq1: Iter= 5 NonCon= 39 RMS=4.52D-06 Max=5.81D-05 LinEq1: Iter= 6 NonCon= 9 RMS=1.01D-06 Max=1.63D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.10D-07 Max=2.69D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57629 -1.47504 -1.45694 -1.39991 -1.24564 Alpha occ. eigenvalues -- -1.19362 -1.18532 -0.98063 -0.90326 -0.86788 Alpha occ. eigenvalues -- -0.84628 -0.81834 -0.68654 -0.66831 -0.65540 Alpha occ. eigenvalues -- -0.65423 -0.64061 -0.60204 -0.59595 -0.56633 Alpha occ. eigenvalues -- -0.56578 -0.55675 -0.54404 -0.53109 -0.51946 Alpha occ. eigenvalues -- -0.47773 -0.47708 -0.46273 -0.45588 -0.44511 Alpha occ. eigenvalues -- -0.43129 -0.42843 -0.37793 -0.34321 Alpha virt. eigenvalues -- -0.03567 -0.01594 0.03476 0.05590 0.06316 Alpha virt. eigenvalues -- 0.07146 0.09637 0.10387 0.11751 0.11974 Alpha virt. eigenvalues -- 0.13071 0.13497 0.14412 0.14443 0.14655 Alpha virt. eigenvalues -- 0.15105 0.15642 0.15833 0.16143 0.16360 Alpha virt. eigenvalues -- 0.16744 0.16845 0.18418 0.18932 0.19740 Alpha virt. eigenvalues -- 0.20371 0.22386 0.22909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829983 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855473 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855473 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865150 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829977 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.130457 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911921 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.905078 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.130452 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.905078 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911915 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.650883 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.650866 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.276729 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.248029 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248008 Mulliken atomic charges: 1 1 C -0.113486 2 C -0.207640 3 C -0.207734 4 C -0.113478 5 C -0.143532 6 C -0.143513 7 H 0.170017 8 H 0.144527 9 H 0.134853 10 H 0.144527 11 H 0.134850 12 H 0.170023 13 C -0.130457 14 H 0.088079 15 H 0.094922 16 C -0.130452 17 H 0.094922 18 H 0.088085 19 C 0.349117 20 C 0.349134 21 O -0.276729 22 O -0.248029 23 O -0.248008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021364 2 C -0.037623 3 C -0.037711 4 C 0.021374 5 C 0.000995 6 C 0.001014 13 C 0.052545 16 C 0.052555 19 C 0.349117 20 C 0.349134 21 O -0.276729 22 O -0.248029 23 O -0.248008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.113486 2 C -0.207640 3 C -0.207734 4 C -0.113478 5 C -0.143532 6 C -0.143513 7 H 0.170017 8 H 0.144527 9 H 0.134853 10 H 0.144527 11 H 0.134850 12 H 0.170023 13 C -0.130457 14 H 0.088079 15 H 0.094922 16 C -0.130452 17 H 0.094922 18 H 0.088085 19 C 0.349117 20 C 0.349134 21 O -0.276729 22 O -0.248029 23 O -0.248008 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021364 2 C -0.037623 3 C -0.037711 4 C 0.021374 5 C 0.000995 6 C 0.001014 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.052545 14 H 0.000000 15 H 0.000000 16 C 0.052555 17 H 0.000000 18 H 0.000000 19 C 0.349117 20 C 0.349134 21 O -0.276729 22 O -0.248029 23 O -0.248008 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5894 Y= -0.0001 Z= -1.9847 Tot= 5.0002 N-N= 4.718153848048D+02 E-N=-7.460274300616D+02 KE=-1.463976278404D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.383 0.001 115.825 -3.789 -0.003 69.841 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034037077 0.014026570 -0.005302914 2 6 -0.001012346 -0.004801179 -0.009863276 3 6 -0.001001640 0.004822105 -0.009872876 4 6 0.034019249 -0.014021138 -0.005322244 5 6 0.002157366 0.006503431 -0.011326922 6 6 0.002150769 -0.006497555 -0.011334274 7 1 0.012107435 -0.013444779 -0.012281518 8 1 -0.009602007 -0.010581504 0.017654971 9 1 -0.003018156 0.019341016 -0.005798096 10 1 -0.009604761 0.010573883 0.017658062 11 1 -0.003015593 -0.019337742 -0.005807107 12 1 0.012101246 0.013425485 -0.012260665 13 6 -0.035264640 0.029500579 0.022306027 14 1 -0.003539098 -0.006726759 -0.024978132 15 1 0.023057625 -0.007317180 0.011856463 16 6 -0.035266950 -0.029520883 0.022300510 17 1 0.023057250 0.007311876 0.011860581 18 1 -0.003536682 0.006738731 -0.024977215 19 6 0.035754421 0.045022672 -0.017836017 20 6 0.035788534 -0.045107967 -0.017841942 21 8 -0.045196951 -0.000000232 0.029692776 22 8 -0.032071211 -0.051517327 0.020729487 23 8 -0.032100935 0.051607898 0.020744321 ------------------------------------------------------------------- Cartesian Forces: Max 0.051607898 RMS 0.021748592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062537701 RMS 0.012094322 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01700 0.00118 0.00357 0.00427 0.00612 Eigenvalues --- 0.00719 0.00819 0.01074 0.01079 0.01219 Eigenvalues --- 0.01381 0.01465 0.01774 0.01784 0.02505 Eigenvalues --- 0.02571 0.02909 0.03232 0.03716 0.04195 Eigenvalues --- 0.04260 0.04718 0.05330 0.07102 0.07195 Eigenvalues --- 0.07778 0.07968 0.08490 0.08520 0.09425 Eigenvalues --- 0.09748 0.11305 0.11382 0.12384 0.13439 Eigenvalues --- 0.16063 0.16482 0.17025 0.21865 0.27906 Eigenvalues --- 0.29847 0.30889 0.32612 0.34909 0.35805 Eigenvalues --- 0.37416 0.37463 0.37968 0.38278 0.39939 Eigenvalues --- 0.40202 0.40357 0.40938 0.41844 0.42024 Eigenvalues --- 0.43970 0.45469 0.54345 0.59580 0.64768 Eigenvalues --- 0.71404 1.32114 1.332321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36362 0.36352 0.23177 0.23175 0.20478 D13 R8 R15 D18 D22 1 -0.20472 0.18707 0.18704 -0.17716 0.17710 RFO step: Lambda0=4.337609177D-03 Lambda=-3.46705141D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.02113597 RMS(Int)= 0.00043056 Iteration 2 RMS(Cart)= 0.00046578 RMS(Int)= 0.00013199 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21579 -0.00145 0.00000 -0.09218 -0.09231 4.12348 R2 2.59034 0.00793 0.00000 0.02424 0.02418 2.61452 R3 4.64968 0.00197 0.00000 -0.04992 -0.04975 4.59993 R4 2.02961 0.01788 0.00000 0.02470 0.02467 2.05429 R5 2.86804 -0.01364 0.00000 -0.02372 -0.02379 2.84425 R6 5.23593 0.00743 0.00000 -0.00424 -0.00436 5.23157 R7 2.58921 0.02019 0.00000 0.03611 0.03627 2.62548 R8 5.24348 0.00352 0.00000 -0.05752 -0.05747 5.18601 R9 2.01269 0.02002 0.00000 0.02449 0.02443 2.03712 R10 4.93847 -0.00095 0.00000 -0.06982 -0.06979 4.86868 R11 5.25769 -0.00403 0.00000 -0.04625 -0.04649 5.21120 R12 5.22626 -0.00269 0.00000 -0.01333 -0.01300 5.21326 R13 2.79827 0.01767 0.00000 0.00528 0.00534 2.80361 R14 4.21628 -0.00146 0.00000 -0.09221 -0.09233 4.12395 R15 5.24386 0.00352 0.00000 -0.05753 -0.05748 5.18638 R16 4.93894 -0.00096 0.00000 -0.06988 -0.06984 4.86910 R17 2.01274 0.02000 0.00000 0.02446 0.02440 2.03715 R18 5.25772 -0.00403 0.00000 -0.04623 -0.04647 5.21124 R19 5.22632 -0.00269 0.00000 -0.01332 -0.01299 5.21333 R20 2.79824 0.01768 0.00000 0.00527 0.00533 2.80358 R21 2.59032 0.00793 0.00000 0.02424 0.02418 2.61450 R22 2.02961 0.01789 0.00000 0.02470 0.02468 2.05429 R23 4.65022 0.00196 0.00000 -0.05000 -0.04983 4.60039 R24 2.86801 -0.01364 0.00000 -0.02371 -0.02378 2.84423 R25 5.23592 0.00743 0.00000 -0.00422 -0.00433 5.23158 R26 2.63844 0.01892 0.00000 -0.00112 -0.00112 2.63732 R27 2.02614 0.02257 0.00000 0.02502 0.02502 2.05116 R28 5.38158 -0.00553 0.00000 0.00325 0.00333 5.38491 R29 2.02614 0.02257 0.00000 0.02502 0.02502 2.05117 R30 5.38117 -0.00553 0.00000 0.00327 0.00336 5.38453 R31 5.13919 0.00337 0.00000 -0.00948 -0.00960 5.12959 R32 5.45327 0.00881 0.00000 0.01290 0.01293 5.46620 R33 5.45366 0.00881 0.00000 0.01286 0.01289 5.46655 R34 5.13884 0.00338 0.00000 -0.00945 -0.00957 5.12927 R35 2.04407 0.02632 0.00000 0.03414 0.03407 2.07815 R36 2.05032 0.02689 0.00000 0.03483 0.03483 2.08515 R37 2.94829 -0.01500 0.00000 -0.03472 -0.03477 2.91352 R38 2.05032 0.02689 0.00000 0.03484 0.03484 2.08515 R39 2.04407 0.02632 0.00000 0.03414 0.03408 2.07814 R40 2.63447 0.02120 0.00000 0.01390 0.01381 2.64828 R41 2.25207 0.06244 0.00000 0.02632 0.02632 2.27839 R42 2.63451 0.02120 0.00000 0.01389 0.01381 2.64832 R43 2.25200 0.06254 0.00000 0.02635 0.02635 2.27835 A1 2.07994 0.00083 0.00000 -0.00018 -0.00032 2.07961 A2 2.09677 -0.00241 0.00000 -0.00911 -0.00924 2.08753 A3 2.03520 0.00277 0.00000 -0.00046 -0.00052 2.03467 A4 2.21552 0.00134 0.00000 -0.00988 -0.01018 2.20534 A5 1.88797 -0.00318 0.00000 -0.00988 -0.01001 1.87796 A6 2.10308 0.00428 0.00000 0.00272 0.00218 2.10527 A7 2.21557 0.00133 0.00000 -0.00989 -0.01019 2.20538 A8 1.88799 -0.00317 0.00000 -0.00987 -0.01000 1.87799 A9 2.10308 0.00428 0.00000 0.00274 0.00220 2.10528 A10 2.07996 0.00083 0.00000 -0.00018 -0.00032 2.07964 A11 2.09681 -0.00242 0.00000 -0.00912 -0.00925 2.08756 A12 2.03520 0.00277 0.00000 -0.00044 -0.00051 2.03469 A13 2.07490 -0.00420 0.00000 -0.00976 -0.00984 2.06506 A14 2.09491 0.00323 0.00000 0.00466 0.00465 2.09955 A15 2.08570 0.00110 0.00000 0.00862 0.00863 2.09432 A16 2.07489 -0.00420 0.00000 -0.00975 -0.00983 2.06506 A17 2.09489 0.00323 0.00000 0.00466 0.00465 2.09954 A18 2.08571 0.00110 0.00000 0.00861 0.00862 2.09433 A19 1.93121 -0.00047 0.00000 -0.00226 -0.00239 1.92882 A20 1.86469 -0.00178 0.00000 0.00306 0.00313 1.86782 A21 1.96303 0.00621 0.00000 0.00582 0.00571 1.96874 A22 1.86323 0.00177 0.00000 -0.00018 -0.00011 1.86312 A23 1.93862 -0.00549 0.00000 -0.00804 -0.00803 1.93059 A24 1.89847 -0.00030 0.00000 0.00187 0.00192 1.90039 A25 1.96299 0.00622 0.00000 0.00583 0.00573 1.96871 A26 1.86470 -0.00178 0.00000 0.00305 0.00312 1.86782 A27 1.93122 -0.00047 0.00000 -0.00226 -0.00239 1.92883 A28 1.89846 -0.00030 0.00000 0.00187 0.00192 1.90038 A29 1.93865 -0.00550 0.00000 -0.00805 -0.00804 1.93061 A30 1.86324 0.00177 0.00000 -0.00019 -0.00011 1.86313 A31 1.85213 0.01045 0.00000 0.02326 0.02333 1.87546 A32 2.29250 0.01124 0.00000 0.02788 0.02783 2.32034 A33 2.13851 -0.02168 0.00000 -0.05107 -0.05112 2.08739 A34 1.85212 0.01045 0.00000 0.02326 0.02333 1.87545 A35 2.29254 0.01124 0.00000 0.02788 0.02783 2.32037 A36 2.13848 -0.02168 0.00000 -0.05106 -0.05111 2.08737 A37 1.93224 -0.01371 0.00000 -0.02400 -0.02404 1.90820 D1 -2.95085 0.00258 0.00000 -0.00488 -0.00492 -2.95577 D2 -0.06109 0.00332 0.00000 0.01208 0.01209 -0.04901 D3 0.60060 -0.00133 0.00000 0.02191 0.02176 0.62236 D4 -2.79283 -0.00059 0.00000 0.03886 0.03877 -2.75406 D5 -2.74450 0.00107 0.00000 -0.01726 -0.01714 -2.76164 D6 1.51680 0.00021 0.00000 -0.01760 -0.01754 1.49927 D7 -0.56505 -0.00187 0.00000 -0.02523 -0.02529 -0.59033 D8 0.79680 -0.00235 0.00000 0.00873 0.00875 0.80556 D9 -1.22508 -0.00320 0.00000 0.00839 0.00836 -1.21672 D10 2.97625 -0.00528 0.00000 0.00077 0.00061 2.97686 D11 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D12 2.72655 0.00713 0.00000 -0.04301 -0.04272 2.68382 D13 -2.72682 -0.00712 0.00000 0.04301 0.04272 -2.68410 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D15 -0.08742 0.00249 0.00000 0.00888 0.00894 -0.07849 D16 3.06483 0.00078 0.00000 0.00106 0.00099 3.06582 D17 -2.84571 -0.00343 0.00000 0.05190 0.05199 -2.79372 D18 0.30654 -0.00513 0.00000 0.04408 0.04404 0.35058 D19 0.08753 -0.00249 0.00000 -0.00890 -0.00896 0.07857 D20 -3.06479 -0.00078 0.00000 -0.00106 -0.00099 -3.06578 D21 2.84597 0.00342 0.00000 -0.05190 -0.05200 2.79397 D22 -0.30635 0.00513 0.00000 -0.04407 -0.04403 -0.35038 D23 2.95073 -0.00258 0.00000 0.00486 0.00491 2.95564 D24 0.06090 -0.00331 0.00000 -0.01207 -0.01208 0.04881 D25 -0.60053 0.00133 0.00000 -0.02192 -0.02177 -0.62230 D26 2.79282 0.00059 0.00000 -0.03885 -0.03876 2.75406 D27 0.56509 0.00187 0.00000 0.02523 0.02529 0.59038 D28 -1.51673 -0.00022 0.00000 0.01759 0.01753 -1.49920 D29 2.74455 -0.00106 0.00000 0.01726 0.01714 2.76170 D30 -2.97603 0.00528 0.00000 -0.00076 -0.00061 -2.97664 D31 1.22534 0.00319 0.00000 -0.00840 -0.00837 1.21698 D32 -0.79656 0.00234 0.00000 -0.00873 -0.00875 -0.80531 D33 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D34 -2.89118 -0.00105 0.00000 -0.01629 -0.01637 -2.90755 D35 2.89111 0.00105 0.00000 0.01629 0.01638 2.90749 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D38 2.06198 0.00137 0.00000 0.00854 0.00867 2.07065 D39 -2.17542 0.00015 0.00000 0.00478 0.00504 -2.17038 D40 2.17534 -0.00015 0.00000 -0.00478 -0.00504 2.17030 D41 -2.04583 0.00122 0.00000 0.00376 0.00363 -2.04220 D42 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D43 -2.06208 -0.00137 0.00000 -0.00854 -0.00866 -2.07074 D44 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D45 2.04572 -0.00122 0.00000 -0.00376 -0.00362 2.04210 D46 0.14651 -0.00550 0.00000 -0.01704 -0.01688 0.12964 D47 -3.00457 -0.00375 0.00000 -0.00953 -0.00966 -3.01424 D48 -0.14655 0.00550 0.00000 0.01705 0.01688 -0.12967 D49 3.00459 0.00375 0.00000 0.00952 0.00966 3.01424 Item Value Threshold Converged? Maximum Force 0.062538 0.000450 NO RMS Force 0.012094 0.000300 NO Maximum Displacement 0.088041 0.001800 NO RMS Displacement 0.021189 0.001200 NO Predicted change in Energy=-1.229884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251442 -1.354206 0.292596 2 6 0 -0.324333 -0.694645 -1.065073 3 6 0 -0.324262 0.694699 -1.065042 4 6 0 1.251450 1.354058 0.293199 5 6 0 0.817049 0.697485 1.430905 6 6 0 0.817079 -0.698126 1.430615 7 1 0 0.072771 -1.333696 -1.837084 8 1 0 0.287271 -1.240951 2.207019 9 1 0 1.095874 2.426631 0.208759 10 1 0 0.287218 1.239960 2.207537 11 1 0 1.096005 -2.426771 0.207793 12 1 0 0.073076 1.333783 -1.836924 13 6 0 2.377436 -0.770763 -0.518019 14 1 0 2.352207 -1.157704 -1.547096 15 1 0 3.318947 -1.128016 -0.066965 16 6 0 2.377460 0.771006 -0.517654 17 1 0 3.318960 1.128005 -0.066373 18 1 0 2.352291 1.158456 -1.546537 19 6 0 -1.460378 -1.143190 -0.222873 20 6 0 -1.460280 1.143348 -0.222893 21 8 0 -2.043502 0.000098 0.339989 22 8 0 -1.915456 -2.230372 0.031270 23 8 0 -1.915277 2.230539 0.031255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.182052 0.000000 3 C 2.919594 1.389344 0.000000 4 C 2.708264 2.919792 2.182302 0.000000 5 C 2.386185 3.077448 2.744512 1.383534 0.000000 6 C 1.383546 2.744320 3.077486 2.386180 1.395611 7 H 2.434178 1.077997 2.206370 3.626488 3.919107 8 H 2.146501 3.373292 3.850596 3.365475 2.154194 9 H 3.784964 3.658142 2.576615 1.087081 2.135727 10 H 3.365475 3.850542 3.373572 2.146498 1.085430 11 H 1.087083 2.576395 3.657983 3.784988 3.366719 12 H 3.626112 2.206402 1.078012 2.434420 3.411316 13 C 1.505113 2.757647 3.121856 2.537870 2.896354 14 H 2.152850 2.758738 3.290479 3.302620 3.829742 15 H 2.110693 3.802304 4.194212 3.250378 3.440285 16 C 2.537902 3.122096 2.757672 1.505102 2.497432 17 H 3.250363 4.194406 3.802388 2.110685 2.947329 18 H 3.302688 3.290913 2.758776 2.152845 3.381512 19 C 2.768430 1.483608 2.319018 3.722444 3.362996 20 C 3.722491 2.319022 1.483590 2.768434 2.849573 21 O 3.562729 2.326459 2.326450 3.562598 3.139936 22 O 3.296241 2.468218 3.505686 4.790203 4.242394 23 O 4.790282 3.505673 2.468198 3.296209 3.431455 6 7 8 9 10 6 C 0.000000 7 H 3.411129 0.000000 8 H 1.085430 4.050849 0.000000 9 H 3.366714 4.401394 4.254179 0.000000 10 H 2.154190 4.798818 2.480911 2.461144 0.000000 11 H 2.135722 2.534432 2.461123 4.853402 4.254178 12 H 3.919057 2.667479 4.798813 2.534808 4.051213 13 C 2.497431 2.714463 3.466367 3.520502 3.980035 14 H 3.381507 2.304538 4.285355 4.184358 4.910218 15 H 2.947354 3.703146 3.791414 4.201617 4.469010 16 C 2.896357 3.388548 3.980038 2.216129 3.466366 17 H 3.440223 4.442199 4.468938 2.589254 3.791394 18 H 3.829779 3.389904 4.910259 2.503580 4.285353 19 C 2.849371 2.234393 2.994697 4.411842 3.826276 20 C 3.363254 3.330406 3.826654 2.892587 2.995008 21 O 3.140049 3.316212 3.233961 3.970009 3.233767 22 O 3.431136 2.871902 3.250360 5.548629 4.650926 23 O 4.242765 4.488518 4.651495 3.022746 3.250913 11 12 13 14 15 11 H 0.000000 12 H 4.401025 0.000000 13 C 2.216130 3.388023 0.000000 14 H 2.503639 3.389092 1.099709 0.000000 15 H 2.589156 4.441721 1.103414 1.768122 0.000000 16 C 3.520536 2.714291 1.541769 2.186392 2.166980 17 H 4.201563 3.703101 2.166973 2.889916 2.256021 18 H 4.184469 2.304318 2.186405 2.316159 2.889898 19 C 2.892775 3.330471 3.867121 4.036035 4.781891 20 C 4.412010 2.234400 4.298719 4.645795 5.293809 21 O 3.970350 3.316259 4.568927 4.921773 5.494917 22 O 3.023017 4.488609 4.567395 4.674912 5.350123 23 O 5.548831 2.871901 5.266583 5.672989 6.219859 16 17 18 19 20 16 C 0.000000 17 H 1.103415 0.000000 18 H 1.099706 1.768124 0.000000 19 C 4.298842 5.293854 4.646085 0.000000 20 C 3.867010 4.781827 4.035834 2.286538 0.000000 21 O 4.568890 5.494844 4.921765 1.401412 1.401430 22 O 5.266755 6.219915 5.673385 1.205674 3.413762 23 O 4.567179 5.349986 4.674498 3.413732 1.205653 21 22 23 21 O 0.000000 22 O 2.255371 0.000000 23 O 2.255355 4.460911 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258280 -1.354187 0.298219 2 6 0 -0.309547 -0.694666 -1.068639 3 6 0 -0.309488 0.694678 -1.068633 4 6 0 1.258260 1.354077 0.298772 5 6 0 0.817230 0.697521 1.433935 6 6 0 0.817274 -0.698090 1.433671 7 1 0 0.092063 -1.333727 -1.838307 8 1 0 0.282947 -1.240906 2.206978 9 1 0 1.103171 2.426646 0.213405 10 1 0 0.282869 1.240005 2.207450 11 1 0 1.103351 -2.426756 0.212530 12 1 0 0.092344 1.333752 -1.838194 13 6 0 2.388982 -0.770749 -0.505818 14 1 0 2.369766 -1.157709 -1.535018 15 1 0 3.327847 -1.127985 -0.049269 16 6 0 2.388990 0.771020 -0.505482 17 1 0 3.327837 1.128036 -0.048719 18 1 0 2.369826 1.158451 -1.534502 19 6 0 -1.450486 -1.143205 -0.233078 20 6 0 -1.450408 1.143333 -0.233139 21 8 0 -2.036897 0.000088 0.326349 22 8 0 -1.907030 -2.230387 0.018424 23 8 0 -1.906891 2.230524 0.018327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470512 0.8848945 0.6670620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9588193022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.447401194319E-01 A.U. after 14 cycles Convg = 0.9486D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018529615 0.006621499 -0.003657528 2 6 0.001465198 -0.004866844 -0.003468299 3 6 0.001472032 0.004879626 -0.003471976 4 6 0.018517248 -0.006618506 -0.003671570 5 6 -0.001161291 0.000805524 -0.005786849 6 6 -0.001165873 -0.000802734 -0.005789608 7 1 0.006242384 -0.006988943 -0.006565164 8 1 -0.004065609 -0.005585954 0.009680143 9 1 -0.001631355 0.010247039 -0.003722804 10 1 -0.004067448 0.005581956 0.009681458 11 1 -0.001630476 -0.010246101 -0.003727364 12 1 0.006238917 0.006979084 -0.006552492 13 6 -0.019092556 0.015358195 0.011508964 14 1 -0.001849093 -0.003531407 -0.013238069 15 1 0.012317506 -0.004034389 0.006094531 16 6 -0.019092919 -0.015368989 0.011507846 17 1 0.012317393 0.004032195 0.006096372 18 1 -0.001847494 0.003537350 -0.013237839 19 6 0.019228945 0.022019650 -0.008627482 20 6 0.019248674 -0.022062872 -0.008629546 21 8 -0.025574879 -0.000000027 0.013154241 22 8 -0.017190982 -0.024787270 0.011207187 23 8 -0.017207936 0.024831918 0.011215849 ------------------------------------------------------------------- Cartesian Forces: Max 0.025574879 RMS 0.011264702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031250370 RMS 0.006280491 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02286 0.00118 0.00357 0.00439 0.00612 Eigenvalues --- 0.00718 0.00819 0.01075 0.01079 0.01219 Eigenvalues --- 0.01457 0.01465 0.01774 0.01798 0.02503 Eigenvalues --- 0.02571 0.02908 0.03231 0.03716 0.04196 Eigenvalues --- 0.04259 0.04716 0.05322 0.07100 0.07190 Eigenvalues --- 0.07774 0.07959 0.08486 0.08519 0.09422 Eigenvalues --- 0.09745 0.11306 0.11381 0.12382 0.13437 Eigenvalues --- 0.16058 0.16480 0.17074 0.21860 0.27878 Eigenvalues --- 0.29843 0.30883 0.32618 0.34903 0.35817 Eigenvalues --- 0.37413 0.37461 0.37972 0.38277 0.39933 Eigenvalues --- 0.40155 0.40322 0.40937 0.41841 0.42021 Eigenvalues --- 0.43914 0.45204 0.54314 0.59573 0.64761 Eigenvalues --- 0.71149 1.32114 1.330191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36542 0.36531 0.22197 0.22193 0.20458 D13 R8 R15 D17 D21 1 -0.20452 0.17968 0.17965 -0.17436 0.17430 RFO step: Lambda0=3.733802968D-04 Lambda=-1.15886885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.02425247 RMS(Int)= 0.00066108 Iteration 2 RMS(Cart)= 0.00074488 RMS(Int)= 0.00012132 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00012132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12348 -0.00151 0.00000 -0.04661 -0.04649 4.07699 R2 2.61452 0.00563 0.00000 0.01868 0.01865 2.63318 R3 4.59993 0.00055 0.00000 -0.04785 -0.04789 4.55204 R4 2.05429 0.00969 0.00000 0.02392 0.02386 2.07815 R5 2.84425 -0.00671 0.00000 -0.02404 -0.02409 2.82016 R6 5.23157 0.00415 0.00000 0.04320 0.04305 5.27462 R7 2.62548 0.01207 0.00000 0.03129 0.03148 2.65696 R8 5.18601 0.00165 0.00000 -0.05673 -0.05669 5.12933 R9 2.03712 0.01066 0.00000 0.02361 0.02365 2.06077 R10 4.86868 -0.00112 0.00000 -0.04343 -0.04337 4.82531 R11 5.21120 -0.00253 0.00000 -0.03344 -0.03348 5.17772 R12 5.21326 -0.00144 0.00000 -0.02363 -0.02354 5.18972 R13 2.80361 0.00912 0.00000 0.00562 0.00569 2.80931 R14 4.12395 -0.00151 0.00000 -0.04674 -0.04662 4.07733 R15 5.18638 0.00165 0.00000 -0.05682 -0.05678 5.12960 R16 4.86910 -0.00112 0.00000 -0.04359 -0.04353 4.82557 R17 2.03715 0.01064 0.00000 0.02359 0.02362 2.06077 R18 5.21124 -0.00252 0.00000 -0.03342 -0.03346 5.17779 R19 5.21333 -0.00144 0.00000 -0.02360 -0.02351 5.18982 R20 2.80358 0.00912 0.00000 0.00561 0.00569 2.80927 R21 2.61450 0.00563 0.00000 0.01868 0.01866 2.63316 R22 2.05429 0.00969 0.00000 0.02392 0.02386 2.07815 R23 4.60039 0.00054 0.00000 -0.04804 -0.04808 4.55231 R24 2.84423 -0.00670 0.00000 -0.02403 -0.02408 2.82015 R25 5.23158 0.00415 0.00000 0.04322 0.04307 5.27466 R26 2.63732 0.00837 0.00000 0.00103 0.00101 2.63833 R27 2.05116 0.01170 0.00000 0.02378 0.02378 2.07494 R28 5.38491 -0.00288 0.00000 0.01352 0.01349 5.39841 R29 2.05117 0.01170 0.00000 0.02377 0.02377 2.07494 R30 5.38453 -0.00288 0.00000 0.01362 0.01359 5.39813 R31 5.12959 0.00156 0.00000 -0.03623 -0.03632 5.09327 R32 5.46620 0.00518 0.00000 0.04852 0.04860 5.51480 R33 5.46655 0.00518 0.00000 0.04842 0.04850 5.51506 R34 5.12927 0.00156 0.00000 -0.03615 -0.03624 5.09303 R35 2.07815 0.01396 0.00000 0.03404 0.03402 2.11217 R36 2.08515 0.01431 0.00000 0.03460 0.03460 2.11975 R37 2.91352 -0.00738 0.00000 -0.03259 -0.03271 2.88081 R38 2.08515 0.01431 0.00000 0.03460 0.03460 2.11976 R39 2.07814 0.01396 0.00000 0.03405 0.03403 2.11217 R40 2.64828 0.01105 0.00000 0.01259 0.01255 2.66083 R41 2.27839 0.03120 0.00000 0.02363 0.02363 2.30202 R42 2.64832 0.01104 0.00000 0.01258 0.01254 2.66086 R43 2.27835 0.03125 0.00000 0.02366 0.02366 2.30202 A1 2.07961 0.00065 0.00000 0.00770 0.00761 2.08722 A2 2.08753 -0.00122 0.00000 -0.00017 -0.00007 2.08746 A3 2.03467 0.00137 0.00000 -0.00211 -0.00218 2.03249 A4 2.20534 0.00089 0.00000 -0.00363 -0.00356 2.20178 A5 1.87796 -0.00188 0.00000 -0.00878 -0.00904 1.86892 A6 2.10527 0.00234 0.00000 0.00255 0.00246 2.10772 A7 2.20538 0.00089 0.00000 -0.00365 -0.00357 2.20180 A8 1.87799 -0.00188 0.00000 -0.00878 -0.00904 1.86895 A9 2.10528 0.00234 0.00000 0.00257 0.00247 2.10776 A10 2.07964 0.00065 0.00000 0.00769 0.00760 2.08724 A11 2.08756 -0.00122 0.00000 -0.00019 -0.00009 2.08747 A12 2.03469 0.00137 0.00000 -0.00210 -0.00217 2.03252 A13 2.06506 -0.00205 0.00000 -0.00500 -0.00511 2.05995 A14 2.09955 0.00177 0.00000 0.00641 0.00615 2.10570 A15 2.09432 0.00047 0.00000 0.00651 0.00623 2.10055 A16 2.06506 -0.00205 0.00000 -0.00499 -0.00510 2.05995 A17 2.09954 0.00177 0.00000 0.00641 0.00615 2.10569 A18 2.09433 0.00047 0.00000 0.00650 0.00623 2.10055 A19 1.92882 -0.00037 0.00000 -0.00424 -0.00426 1.92456 A20 1.86782 -0.00075 0.00000 0.00504 0.00502 1.87284 A21 1.96874 0.00321 0.00000 0.00895 0.00893 1.97767 A22 1.86312 0.00084 0.00000 -0.00319 -0.00316 1.85996 A23 1.93059 -0.00277 0.00000 -0.00835 -0.00834 1.92225 A24 1.90039 -0.00020 0.00000 0.00170 0.00165 1.90205 A25 1.96871 0.00322 0.00000 0.00897 0.00895 1.97766 A26 1.86782 -0.00075 0.00000 0.00504 0.00501 1.87284 A27 1.92883 -0.00037 0.00000 -0.00424 -0.00426 1.92457 A28 1.90038 -0.00020 0.00000 0.00171 0.00166 1.90204 A29 1.93061 -0.00277 0.00000 -0.00836 -0.00836 1.92225 A30 1.86313 0.00084 0.00000 -0.00319 -0.00317 1.85996 A31 1.87546 0.00556 0.00000 0.02351 0.02320 1.89866 A32 2.32034 0.00619 0.00000 0.02858 0.02871 2.34904 A33 2.08739 -0.01175 0.00000 -0.05206 -0.05193 2.03545 A34 1.87545 0.00556 0.00000 0.02351 0.02321 1.89865 A35 2.32037 0.00619 0.00000 0.02856 0.02869 2.34906 A36 2.08737 -0.01175 0.00000 -0.05205 -0.05192 2.03544 A37 1.90820 -0.00685 0.00000 -0.02139 -0.02194 1.88625 D1 -2.95577 0.00136 0.00000 0.00364 0.00379 -2.95198 D2 -0.04901 0.00233 0.00000 0.04223 0.04232 -0.00668 D3 0.62236 -0.00101 0.00000 -0.00960 -0.00954 0.61282 D4 -2.75406 -0.00005 0.00000 0.02899 0.02899 -2.72507 D5 -2.76164 0.00084 0.00000 0.01221 0.01222 -2.74942 D6 1.49927 0.00046 0.00000 0.01536 0.01539 1.51465 D7 -0.59033 -0.00070 0.00000 0.00463 0.00459 -0.58575 D8 0.80556 -0.00132 0.00000 -0.00308 -0.00307 0.80248 D9 -1.21672 -0.00170 0.00000 0.00007 0.00009 -1.21663 D10 2.97686 -0.00286 0.00000 -0.01066 -0.01071 2.96615 D11 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00020 D12 2.68382 0.00357 0.00000 -0.02181 -0.02177 2.66205 D13 -2.68410 -0.00356 0.00000 0.02186 0.02182 -2.66228 D14 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D15 -0.07849 0.00179 0.00000 0.03170 0.03197 -0.04652 D16 3.06582 0.00052 0.00000 0.02039 0.02039 3.08621 D17 -2.79372 -0.00116 0.00000 0.05373 0.05399 -2.73973 D18 0.35058 -0.00243 0.00000 0.04243 0.04242 0.39301 D19 0.07857 -0.00179 0.00000 -0.03173 -0.03200 0.04657 D20 -3.06578 -0.00052 0.00000 -0.02040 -0.02040 -3.08618 D21 2.79397 0.00116 0.00000 -0.05378 -0.05404 2.73993 D22 -0.35038 0.00243 0.00000 -0.04244 -0.04244 -0.39281 D23 2.95564 -0.00136 0.00000 -0.00363 -0.00378 2.95186 D24 0.04881 -0.00232 0.00000 -0.04218 -0.04228 0.00654 D25 -0.62230 0.00101 0.00000 0.00957 0.00951 -0.61279 D26 2.75406 0.00005 0.00000 -0.02898 -0.02899 2.72507 D27 0.59038 0.00070 0.00000 -0.00462 -0.00458 0.58580 D28 -1.49920 -0.00046 0.00000 -0.01536 -0.01539 -1.51459 D29 2.76170 -0.00084 0.00000 -0.01220 -0.01222 2.74948 D30 -2.97664 0.00286 0.00000 0.01063 0.01068 -2.96596 D31 1.21698 0.00170 0.00000 -0.00012 -0.00014 1.21684 D32 -0.80531 0.00132 0.00000 0.00305 0.00303 -0.80228 D33 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D34 -2.90755 -0.00114 0.00000 -0.03844 -0.03838 -2.94594 D35 2.90749 0.00114 0.00000 0.03845 0.03840 2.94589 D36 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D38 2.07065 0.00092 0.00000 0.01298 0.01304 2.08368 D39 -2.17038 0.00022 0.00000 0.00532 0.00540 -2.16498 D40 2.17030 -0.00022 0.00000 -0.00532 -0.00541 2.16489 D41 -2.04220 0.00069 0.00000 0.00766 0.00763 -2.03457 D42 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D43 -2.07074 -0.00092 0.00000 -0.01298 -0.01303 -2.08377 D44 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D45 2.04210 -0.00069 0.00000 -0.00766 -0.00763 2.03447 D46 0.12964 -0.00352 0.00000 -0.05415 -0.05384 0.07580 D47 -3.01424 -0.00242 0.00000 -0.04450 -0.04450 -3.05874 D48 -0.12967 0.00352 0.00000 0.05416 0.05385 -0.07581 D49 3.01424 0.00242 0.00000 0.04449 0.04449 3.05873 Item Value Threshold Converged? Maximum Force 0.031250 0.000450 NO RMS Force 0.006280 0.000300 NO Maximum Displacement 0.130317 0.001800 NO RMS Displacement 0.024454 0.001200 NO Predicted change in Energy=-6.007139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262792 -1.352881 0.283033 2 6 0 -0.308914 -0.702940 -1.044336 3 6 0 -0.308876 0.703065 -1.044249 4 6 0 1.262807 1.352739 0.283572 5 6 0 0.812150 0.697783 1.427915 6 6 0 0.812162 -0.698363 1.427650 7 1 0 0.097795 -1.346241 -1.825339 8 1 0 0.300236 -1.253371 2.224848 9 1 0 1.108936 2.436908 0.182278 10 1 0 0.300205 1.252475 2.225322 11 1 0 1.109029 -2.437035 0.181400 12 1 0 0.098020 1.346459 -1.825077 13 6 0 2.378356 -0.762142 -0.513015 14 1 0 2.351351 -1.146698 -1.562143 15 1 0 3.338965 -1.127069 -0.063207 16 6 0 2.378381 0.762317 -0.512686 17 1 0 3.338980 1.127014 -0.062669 18 1 0 2.351441 1.147333 -1.561645 19 6 0 -1.472757 -1.139622 -0.228972 20 6 0 -1.472696 1.139739 -0.228878 21 8 0 -2.112463 0.000047 0.294997 22 8 0 -1.961479 -2.218806 0.054709 23 8 0 -1.961374 2.218912 0.054895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.157450 0.000000 3 C 2.908390 1.406005 0.000000 4 C 2.705620 2.908515 2.157631 0.000000 5 C 2.391455 3.054641 2.714465 1.393407 0.000000 6 C 1.393416 2.714322 3.054670 2.391446 1.396146 7 H 2.408836 1.090511 2.230502 3.617907 3.907940 8 H 2.169577 3.370698 3.858193 3.389234 2.168908 9 H 3.794249 3.656983 2.553580 1.099709 2.159688 10 H 3.389239 3.858152 3.370893 2.169573 1.098011 11 H 1.099710 2.553444 3.656898 3.794269 3.386595 12 H 3.617631 2.230513 1.090511 2.408977 3.393041 13 C 1.492363 2.739932 3.106486 2.520262 2.889912 14 H 2.152242 2.746280 3.281257 3.292230 3.835584 15 H 2.116924 3.801252 4.197448 3.252711 3.455188 16 C 2.520272 3.106635 2.739966 1.492357 2.494630 17 H 3.252683 4.197562 3.801326 2.116915 2.964954 18 H 3.292273 3.281556 2.746336 2.152241 3.392490 19 C 2.791211 1.486621 2.326971 3.736025 3.367809 20 C 3.736054 2.326977 1.486603 2.791227 2.856713 21 O 3.636331 2.353889 2.353878 3.636256 3.213051 22 O 3.346323 2.497343 3.532157 4.817087 4.252670 23 O 4.817157 3.532160 2.497330 3.346325 3.448398 6 7 8 9 10 6 C 0.000000 7 H 3.392934 0.000000 8 H 1.098011 4.056306 0.000000 9 H 3.386584 4.400585 4.294677 0.000000 10 H 2.168906 4.816860 2.505847 2.496188 0.000000 11 H 2.159687 2.497885 2.496175 4.873944 4.294683 12 H 3.907881 2.692699 4.816836 2.498101 4.056531 13 C 2.494636 2.695241 3.472144 3.511236 3.984455 14 H 3.392487 2.277631 4.308104 4.174786 4.930327 15 H 2.964991 3.695717 3.805920 4.211321 4.487054 16 C 2.889901 3.371964 3.984442 2.213305 3.472140 17 H 3.455121 4.441765 4.486975 2.597868 3.805890 18 H 3.835604 3.371404 4.930351 2.499618 4.308102 19 C 2.856565 2.248936 3.029468 4.430106 3.858638 20 C 3.367979 3.345926 3.858890 2.918308 3.029684 21 O 3.213115 3.345677 3.334141 4.040843 3.334021 22 O 3.448158 2.921739 3.279774 5.578476 4.677239 23 O 4.252935 4.526121 4.677641 3.080674 3.280166 11 12 13 14 15 11 H 0.000000 12 H 4.400332 0.000000 13 C 2.213294 3.371593 0.000000 14 H 2.499655 3.370826 1.117713 0.000000 15 H 2.597780 4.441424 1.121725 1.795153 0.000000 16 C 3.511249 2.695113 1.524459 2.178630 2.166687 17 H 4.211259 3.695681 2.166684 2.897171 2.254083 18 H 4.174865 2.277488 2.178634 2.294032 2.897141 19 C 2.918442 3.345967 3.879980 4.049840 4.814593 20 C 4.430231 2.248940 4.304472 4.650669 5.321460 21 O 4.041075 3.345710 4.626151 4.968866 5.578240 22 O 3.080859 4.526173 4.612846 4.729072 5.412993 23 O 5.578640 2.921742 5.295513 5.704537 6.269220 16 17 18 19 20 16 C 0.000000 17 H 1.121726 0.000000 18 H 1.117711 1.795153 0.000000 19 C 4.304548 5.321477 4.650879 0.000000 20 C 3.879920 4.814562 4.049734 2.279361 0.000000 21 O 4.626130 5.578191 4.968886 1.408053 1.408065 22 O 5.295603 6.269223 5.704802 1.218179 3.405753 23 O 4.612731 5.412930 4.728832 3.405743 1.218175 21 22 23 21 O 0.000000 22 O 2.236927 0.000000 23 O 2.236927 4.437718 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279860 -1.352835 0.291163 2 6 0 -0.280696 -0.702998 -1.049347 3 6 0 -0.280680 0.703007 -1.049343 4 6 0 1.279829 1.352785 0.291541 5 6 0 0.819624 0.697890 1.432113 6 6 0 0.819660 -0.698257 1.431931 7 1 0 0.132543 -1.346338 -1.826882 8 1 0 0.301090 -1.253225 2.224852 9 1 0 1.126794 2.436945 0.188899 10 1 0 0.301017 1.252621 2.225176 11 1 0 1.126969 -2.436998 0.188312 12 1 0 0.132724 1.346361 -1.826779 13 6 0 2.402036 -0.762126 -0.495559 14 1 0 2.383815 -1.146745 -1.544853 15 1 0 3.358853 -1.127010 -0.037709 16 6 0 2.402034 0.762333 -0.495321 17 1 0 3.358829 1.127073 -0.037305 18 1 0 2.383865 1.147287 -1.544492 19 6 0 -1.451314 -1.139650 -0.243723 20 6 0 -1.451287 1.139711 -0.243764 21 8 0 -2.095398 0.000040 0.274809 22 8 0 -1.942374 -2.218825 0.035924 23 8 0 -1.942339 2.218894 0.035847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578077 0.8700200 0.6586680 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7264408467 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509612437504E-01 A.U. after 15 cycles Convg = 0.3296D-08 -V/T = 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002468667 0.000221119 -0.001012720 2 6 0.002681942 -0.002707777 0.000381299 3 6 0.002688502 0.002710668 0.000383784 4 6 0.002462301 -0.000221073 -0.001020238 5 6 -0.001433130 -0.001503206 -0.000934195 6 6 -0.001433686 0.001502985 -0.000934180 7 1 0.000799649 -0.000984335 -0.001201630 8 1 -0.000133699 -0.000962654 0.001896370 9 1 -0.000140654 0.001866936 -0.000894739 10 1 -0.000134351 0.000961958 0.001896330 11 1 -0.000141913 -0.001866784 -0.000895616 12 1 0.000797632 0.000982806 -0.001198974 13 6 -0.003210950 0.001764323 0.001724422 14 1 -0.000533750 -0.000759036 -0.002588507 15 1 0.002479767 -0.000969659 0.000959909 16 6 -0.003209783 -0.001766084 0.001725590 17 1 0.002479841 0.000969643 0.000959996 18 1 -0.000533217 0.000760191 -0.002588810 19 6 0.002116410 0.003093365 -0.000462454 20 6 0.002119916 -0.003102350 -0.000460741 21 8 -0.005127988 0.000001190 0.000089588 22 8 -0.002528914 -0.004284545 0.002086565 23 8 -0.002532593 0.004292317 0.002088952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127988 RMS 0.001922493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005305124 RMS 0.001159677 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02612 0.00118 0.00357 0.00514 0.00612 Eigenvalues --- 0.00716 0.00819 0.01060 0.01079 0.01219 Eigenvalues --- 0.01465 0.01610 0.01773 0.01913 0.02519 Eigenvalues --- 0.02569 0.02907 0.03229 0.03714 0.04197 Eigenvalues --- 0.04257 0.04711 0.05266 0.07100 0.07177 Eigenvalues --- 0.07770 0.07943 0.08480 0.08517 0.09421 Eigenvalues --- 0.09740 0.11297 0.11363 0.12377 0.13433 Eigenvalues --- 0.16046 0.16479 0.17167 0.21841 0.27904 Eigenvalues --- 0.29838 0.30862 0.32556 0.34888 0.35812 Eigenvalues --- 0.37410 0.37458 0.37921 0.38275 0.39929 Eigenvalues --- 0.39999 0.40293 0.40937 0.41836 0.41998 Eigenvalues --- 0.43676 0.45149 0.54270 0.59569 0.64751 Eigenvalues --- 0.70809 1.32112 1.325801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36585 0.36577 0.21713 0.21711 0.20588 D13 D17 D21 R8 R15 1 -0.20586 -0.18251 0.18248 0.17653 0.17652 RFO step: Lambda0=6.434646343D-05 Lambda=-9.18897638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01773459 RMS(Int)= 0.00034215 Iteration 2 RMS(Cart)= 0.00037509 RMS(Int)= 0.00008327 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07699 -0.00095 0.00000 0.02151 0.02152 4.09851 R2 2.63318 0.00193 0.00000 -0.00124 -0.00126 2.63191 R3 4.55204 -0.00023 0.00000 -0.00673 -0.00683 4.54521 R4 2.07815 0.00183 0.00000 0.00479 0.00482 2.08298 R5 2.82016 -0.00011 0.00000 -0.00310 -0.00310 2.81706 R6 5.27462 0.00076 0.00000 0.05941 0.05941 5.33403 R7 2.65696 0.00355 0.00000 0.00287 0.00284 2.65981 R8 5.12933 0.00006 0.00000 -0.00626 -0.00619 5.12313 R9 2.06077 0.00184 0.00000 0.00469 0.00472 2.06548 R10 4.82531 -0.00042 0.00000 0.02448 0.02439 4.84970 R11 5.17772 -0.00074 0.00000 -0.01204 -0.01202 5.16570 R12 5.18972 -0.00035 0.00000 -0.03697 -0.03703 5.15269 R13 2.80931 0.00226 0.00000 0.00457 0.00457 2.81388 R14 4.07733 -0.00095 0.00000 0.02133 0.02133 4.09866 R15 5.12960 0.00006 0.00000 -0.00642 -0.00636 5.12324 R16 4.82557 -0.00042 0.00000 0.02434 0.02426 4.84982 R17 2.06077 0.00184 0.00000 0.00468 0.00471 2.06548 R18 5.17779 -0.00074 0.00000 -0.01205 -0.01203 5.16575 R19 5.18982 -0.00035 0.00000 -0.03696 -0.03703 5.15280 R20 2.80927 0.00226 0.00000 0.00459 0.00459 2.81386 R21 2.63316 0.00193 0.00000 -0.00123 -0.00125 2.63190 R22 2.07815 0.00183 0.00000 0.00479 0.00482 2.08297 R23 4.55231 -0.00024 0.00000 -0.00691 -0.00701 4.54530 R24 2.82015 -0.00011 0.00000 -0.00309 -0.00309 2.81705 R25 5.27466 0.00076 0.00000 0.05943 0.05943 5.33409 R26 2.63833 0.00073 0.00000 0.00314 0.00318 2.64152 R27 2.07494 0.00193 0.00000 0.00479 0.00479 2.07973 R28 5.39841 -0.00025 0.00000 0.04197 0.04196 5.44037 R29 2.07494 0.00193 0.00000 0.00479 0.00479 2.07973 R30 5.39813 -0.00024 0.00000 0.04213 0.04211 5.44024 R31 5.09327 0.00000 0.00000 -0.04159 -0.04150 5.05177 R32 5.51480 0.00115 0.00000 0.06513 0.06517 5.57997 R33 5.51506 0.00114 0.00000 0.06492 0.06496 5.58001 R34 5.09303 0.00000 0.00000 -0.04145 -0.04135 5.05168 R35 2.11217 0.00278 0.00000 0.00817 0.00819 2.12036 R36 2.11975 0.00282 0.00000 0.00786 0.00786 2.12761 R37 2.88081 0.00038 0.00000 -0.00144 -0.00141 2.87940 R38 2.11976 0.00282 0.00000 0.00786 0.00786 2.12762 R39 2.11217 0.00278 0.00000 0.00818 0.00819 2.12036 R40 2.66083 0.00223 0.00000 0.00167 0.00163 2.66247 R41 2.30202 0.00530 0.00000 0.00453 0.00453 2.30655 R42 2.66086 0.00223 0.00000 0.00165 0.00162 2.66248 R43 2.30202 0.00531 0.00000 0.00454 0.00454 2.30655 A1 2.08722 0.00039 0.00000 0.00744 0.00738 2.09460 A2 2.08746 -0.00031 0.00000 0.00599 0.00583 2.09329 A3 2.03249 0.00009 0.00000 -0.00399 -0.00408 2.02841 A4 2.20178 0.00021 0.00000 0.00262 0.00265 2.20443 A5 1.86892 -0.00036 0.00000 -0.00099 -0.00114 1.86778 A6 2.10772 0.00023 0.00000 -0.00182 -0.00170 2.10602 A7 2.20180 0.00021 0.00000 0.00260 0.00263 2.20444 A8 1.86895 -0.00036 0.00000 -0.00101 -0.00116 1.86779 A9 2.10776 0.00023 0.00000 -0.00183 -0.00172 2.10604 A10 2.08724 0.00039 0.00000 0.00743 0.00737 2.09461 A11 2.08747 -0.00031 0.00000 0.00598 0.00583 2.09330 A12 2.03252 0.00009 0.00000 -0.00400 -0.00410 2.02842 A13 2.05995 -0.00002 0.00000 0.00368 0.00358 2.06353 A14 2.10570 0.00019 0.00000 0.00142 0.00134 2.10704 A15 2.10055 -0.00007 0.00000 -0.00095 -0.00104 2.09951 A16 2.05995 -0.00002 0.00000 0.00368 0.00358 2.06353 A17 2.10569 0.00019 0.00000 0.00142 0.00134 2.10704 A18 2.10055 -0.00007 0.00000 -0.00096 -0.00104 2.09951 A19 1.92456 -0.00016 0.00000 -0.00275 -0.00269 1.92187 A20 1.87284 -0.00002 0.00000 0.00179 0.00179 1.87463 A21 1.97767 0.00041 0.00000 0.00443 0.00435 1.98202 A22 1.85996 0.00006 0.00000 -0.00172 -0.00174 1.85822 A23 1.92225 -0.00028 0.00000 -0.00283 -0.00276 1.91948 A24 1.90205 -0.00002 0.00000 0.00089 0.00085 1.90290 A25 1.97766 0.00041 0.00000 0.00443 0.00435 1.98202 A26 1.87284 -0.00002 0.00000 0.00179 0.00179 1.87462 A27 1.92457 -0.00016 0.00000 -0.00275 -0.00269 1.92188 A28 1.90204 -0.00002 0.00000 0.00090 0.00085 1.90290 A29 1.92225 -0.00028 0.00000 -0.00284 -0.00277 1.91948 A30 1.85996 0.00006 0.00000 -0.00172 -0.00174 1.85822 A31 1.89866 0.00062 0.00000 0.00395 0.00366 1.90232 A32 2.34904 0.00076 0.00000 0.00226 0.00240 2.35144 A33 2.03545 -0.00138 0.00000 -0.00622 -0.00608 2.02937 A34 1.89865 0.00062 0.00000 0.00395 0.00366 1.90232 A35 2.34906 0.00076 0.00000 0.00225 0.00239 2.35145 A36 2.03544 -0.00138 0.00000 -0.00622 -0.00608 2.02936 A37 1.88625 -0.00042 0.00000 -0.00161 -0.00211 1.88415 D1 -2.95198 0.00019 0.00000 -0.00201 -0.00195 -2.95394 D2 -0.00668 0.00075 0.00000 0.02155 0.02162 0.01494 D3 0.61282 -0.00029 0.00000 -0.02602 -0.02608 0.58674 D4 -2.72507 0.00028 0.00000 -0.00245 -0.00250 -2.72757 D5 -2.74942 0.00033 0.00000 0.02714 0.02714 -2.72227 D6 1.51465 0.00036 0.00000 0.02962 0.02962 1.54427 D7 -0.58575 0.00014 0.00000 0.02457 0.02464 -0.56111 D8 0.80248 -0.00021 0.00000 0.00126 0.00130 0.80379 D9 -1.21663 -0.00018 0.00000 0.00374 0.00377 -1.21286 D10 2.96615 -0.00039 0.00000 -0.00131 -0.00121 2.96495 D11 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00010 D12 2.66205 0.00022 0.00000 -0.00112 -0.00111 2.66095 D13 -2.66228 -0.00022 0.00000 0.00124 0.00122 -2.66106 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -0.04652 0.00073 0.00000 0.02977 0.02981 -0.01672 D16 3.08621 0.00016 0.00000 0.02641 0.02642 3.11263 D17 -2.73973 0.00052 0.00000 0.02938 0.02942 -2.71031 D18 0.39301 -0.00005 0.00000 0.02602 0.02603 0.41903 D19 0.04657 -0.00073 0.00000 -0.02979 -0.02982 0.01675 D20 -3.08618 -0.00016 0.00000 -0.02641 -0.02642 -3.11260 D21 2.73993 -0.00052 0.00000 -0.02948 -0.02952 2.71041 D22 -0.39281 0.00005 0.00000 -0.02611 -0.02612 -0.41894 D23 2.95186 -0.00019 0.00000 0.00209 0.00203 2.95389 D24 0.00654 -0.00075 0.00000 -0.02147 -0.02154 -0.01500 D25 -0.61279 0.00029 0.00000 0.02600 0.02606 -0.58673 D26 2.72507 -0.00028 0.00000 0.00245 0.00250 2.72757 D27 0.58580 -0.00014 0.00000 -0.02458 -0.02465 0.56115 D28 -1.51459 -0.00036 0.00000 -0.02964 -0.02964 -1.54422 D29 2.74948 -0.00033 0.00000 -0.02716 -0.02716 2.72232 D30 -2.96596 0.00039 0.00000 0.00122 0.00111 -2.96485 D31 1.21684 0.00018 0.00000 -0.00384 -0.00388 1.21296 D32 -0.80228 0.00020 0.00000 -0.00136 -0.00140 -0.80368 D33 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D34 -2.94594 -0.00059 0.00000 -0.02375 -0.02373 -2.96967 D35 2.94589 0.00059 0.00000 0.02377 0.02375 2.96964 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D38 2.08368 0.00022 0.00000 0.00571 0.00566 2.08934 D39 -2.16498 0.00012 0.00000 0.00255 0.00248 -2.16250 D40 2.16489 -0.00012 0.00000 -0.00252 -0.00246 2.16243 D41 -2.03457 0.00010 0.00000 0.00317 0.00319 -2.03139 D42 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D43 -2.08377 -0.00022 0.00000 -0.00568 -0.00563 -2.08941 D44 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D45 2.03447 -0.00010 0.00000 -0.00315 -0.00316 2.03131 D46 0.07580 -0.00121 0.00000 -0.04862 -0.04860 0.02720 D47 -3.05874 -0.00076 0.00000 -0.04598 -0.04595 -3.10469 D48 -0.07581 0.00121 0.00000 0.04862 0.04860 -0.02721 D49 3.05873 0.00076 0.00000 0.04597 0.04595 3.10468 Item Value Threshold Converged? Maximum Force 0.005305 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.102474 0.001800 NO RMS Displacement 0.017756 0.001200 NO Predicted change in Energy=-4.500310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275535 -1.357812 0.295663 2 6 0 -0.306240 -0.703650 -1.036219 3 6 0 -0.306221 0.703859 -1.036056 4 6 0 1.275564 1.357668 0.296120 5 6 0 0.813790 0.698659 1.432873 6 6 0 0.813787 -0.699171 1.432645 7 1 0 0.113928 -1.350709 -1.810452 8 1 0 0.310828 -1.254446 2.238812 9 1 0 1.126423 2.444644 0.190195 10 1 0 0.310828 1.253672 2.239219 11 1 0 1.126425 -2.444762 0.189411 12 1 0 0.114036 1.351093 -1.810090 13 6 0 2.376323 -0.761802 -0.513841 14 1 0 2.331525 -1.144973 -1.567481 15 1 0 3.349015 -1.128970 -0.081783 16 6 0 2.376351 0.761912 -0.513566 17 1 0 3.349042 1.128887 -0.081338 18 1 0 2.331606 1.145466 -1.567068 19 6 0 -1.487077 -1.139474 -0.240658 20 6 0 -1.487052 1.139538 -0.240422 21 8 0 -2.161542 -0.000013 0.240771 22 8 0 -1.971933 -2.219727 0.055605 23 8 0 -1.971897 2.219735 0.056064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.168836 0.000000 3 C 2.919917 1.407509 0.000000 4 C 2.715480 2.919976 2.168918 0.000000 5 C 2.394897 3.052434 2.711100 1.392744 0.000000 6 C 1.392748 2.711046 3.052441 2.394893 1.397830 7 H 2.405223 1.093007 2.235501 3.622478 3.899856 8 H 2.171905 3.377866 3.865290 3.395277 2.171895 9 H 3.806840 3.669927 2.566416 1.102261 2.165745 10 H 3.395279 3.865277 3.377938 2.171903 1.100546 11 H 1.102263 2.566353 3.669886 3.806850 3.394855 12 H 3.622353 2.235503 1.093004 2.405268 3.381145 13 C 1.490724 2.733570 3.101115 2.521876 2.892085 14 H 2.152143 2.726684 3.264704 3.294127 3.834661 15 H 2.119942 3.801675 4.198887 3.259659 3.473007 16 C 2.521880 3.101182 2.733598 1.490721 2.496842 17 H 3.259637 4.198937 3.801721 2.119935 2.984197 18 H 3.294155 3.264852 2.726742 2.152144 3.391615 19 C 2.822647 1.489039 2.329153 3.762451 3.387245 20 C 3.762450 2.329152 1.489030 2.822677 2.878918 21 O 3.695962 2.359651 2.359648 3.695953 3.280527 22 O 3.368468 2.503019 3.537467 4.837545 4.263109 23 O 4.837568 3.537467 2.503014 3.368500 3.459672 6 7 8 9 10 6 C 0.000000 7 H 3.381121 0.000000 8 H 1.100546 4.055191 0.000000 9 H 3.394848 4.408223 4.306424 0.000000 10 H 2.171894 4.818859 2.508118 2.506414 0.000000 11 H 2.165748 2.494304 2.506411 4.889406 4.306428 12 H 3.899816 2.701802 4.818835 2.494378 4.055258 13 C 2.496848 2.673283 3.476502 3.512721 3.988451 14 H 3.391611 2.240334 4.310808 4.174571 4.932309 15 H 2.984226 3.674677 3.825112 4.217179 4.504954 16 C 2.892077 3.356134 3.988441 2.211150 3.476497 17 H 3.472961 4.427662 4.504899 2.597110 3.825088 18 H 3.834676 3.347868 4.932326 2.495656 4.310808 19 C 2.878851 2.252130 3.064874 4.456671 3.887081 20 C 3.387309 3.351039 3.887176 2.952792 3.064966 21 O 3.280544 3.348083 3.417366 4.097514 3.417329 22 O 3.459561 2.930559 3.302902 5.601275 4.695068 23 O 4.263217 4.536807 4.695227 3.109367 3.303071 11 12 13 14 15 11 H 0.000000 12 H 4.408112 0.000000 13 C 2.211146 3.355969 0.000000 14 H 2.495674 3.347605 1.122045 0.000000 15 H 2.597069 4.427510 1.125885 1.800789 0.000000 16 C 3.512727 2.673234 1.523714 2.179210 2.169780 17 H 4.217144 3.674673 2.169780 2.900759 2.257857 18 H 4.174617 2.240303 2.179211 2.290439 2.900733 19 C 2.952817 3.351060 3.891416 4.042549 4.838712 20 C 4.456706 2.252131 4.314570 4.643447 5.344047 21 O 4.097580 3.348100 4.662830 4.976782 5.634255 22 O 3.109400 4.536831 4.621379 4.723267 5.433334 23 O 5.601331 2.930561 5.302959 5.698824 6.288476 16 17 18 19 20 16 C 0.000000 17 H 1.125886 0.000000 18 H 1.122044 1.800789 0.000000 19 C 4.314606 5.344052 4.643560 0.000000 20 C 3.891412 4.838721 4.042545 2.279012 0.000000 21 O 4.662835 5.634244 4.976825 1.408918 1.408922 22 O 5.302990 6.288461 5.698951 1.220575 3.406964 23 O 4.621362 5.433343 4.723214 3.406961 1.220575 21 22 23 21 O 0.000000 22 O 2.235479 0.000000 23 O 2.235479 4.439462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299516 -1.357748 0.298307 2 6 0 -0.279509 -0.703750 -1.036913 3 6 0 -0.279503 0.703759 -1.036908 4 6 0 1.299521 1.357732 0.298459 5 6 0 0.835405 0.698847 1.434330 6 6 0 0.835414 -0.698984 1.434259 7 1 0 0.142263 -1.350892 -1.810203 8 1 0 0.330797 -1.254172 2.239448 9 1 0 1.150589 2.444694 0.192104 10 1 0 0.330773 1.253946 2.239572 11 1 0 1.150635 -2.444712 0.191870 12 1 0 0.142346 1.350909 -1.810145 13 6 0 2.401969 -0.761819 -0.508988 14 1 0 2.359351 -1.145109 -1.562675 15 1 0 3.373770 -1.128930 -0.074880 16 6 0 2.401983 0.761895 -0.508884 17 1 0 3.373776 1.128927 -0.074689 18 1 0 2.359411 1.145330 -1.562519 19 6 0 -1.461984 -1.139495 -0.243744 20 6 0 -1.461979 1.139517 -0.243765 21 8 0 -2.137452 0.000013 0.236162 22 8 0 -1.947442 -2.219719 0.051638 23 8 0 -1.947445 2.219743 0.051598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565676 0.8611696 0.6529350 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8177935970 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514916042676E-01 A.U. after 14 cycles Convg = 0.5687D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177225 0.000245468 0.001585795 2 6 -0.000601067 0.001252707 -0.000720231 3 6 -0.000598314 -0.001252962 -0.000718858 4 6 0.001173422 -0.000246931 0.001582891 5 6 0.000238784 0.001280816 -0.001249563 6 6 0.000238695 -0.001280984 -0.001250927 7 1 0.000086591 0.000126092 0.000315626 8 1 -0.000016299 -0.000024701 0.000080137 9 1 -0.000157016 -0.000019336 -0.000066191 10 1 -0.000016487 0.000024644 0.000079997 11 1 -0.000157633 0.000020271 -0.000066000 12 1 0.000085754 -0.000125703 0.000314740 13 6 -0.000565531 0.000552971 0.000184713 14 1 -0.000068480 -0.000008464 -0.000163349 15 1 0.000133342 -0.000088364 0.000019679 16 6 -0.000564612 -0.000553378 0.000184702 17 1 0.000133451 0.000088370 0.000019416 18 1 -0.000068623 0.000008632 -0.000163617 19 6 0.000125882 -0.000174026 0.000026723 20 6 0.000125728 0.000174115 0.000029482 21 8 -0.000728886 0.000000521 -0.000439997 22 8 0.000012089 0.000069269 0.000207444 23 8 0.000011985 -0.000069026 0.000207389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585795 RMS 0.000564494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001173022 RMS 0.000237460 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02788 0.00118 0.00357 0.00579 0.00612 Eigenvalues --- 0.00762 0.00819 0.01022 0.01079 0.01218 Eigenvalues --- 0.01465 0.01494 0.01773 0.01854 0.02521 Eigenvalues --- 0.02569 0.02910 0.03228 0.03713 0.04195 Eigenvalues --- 0.04256 0.04711 0.05243 0.07099 0.07173 Eigenvalues --- 0.07770 0.07939 0.08484 0.08516 0.09422 Eigenvalues --- 0.09742 0.11281 0.11339 0.12373 0.13430 Eigenvalues --- 0.16044 0.16479 0.17141 0.21821 0.27904 Eigenvalues --- 0.29836 0.30842 0.32532 0.34872 0.35786 Eigenvalues --- 0.37413 0.37461 0.37901 0.38275 0.39930 Eigenvalues --- 0.40007 0.40295 0.40936 0.41837 0.41959 Eigenvalues --- 0.43676 0.45062 0.54245 0.59571 0.64742 Eigenvalues --- 0.70819 1.32110 1.325801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36453 0.36434 0.22037 0.22026 0.19732 D13 R8 R15 R6 R25 1 -0.19722 0.16341 0.16331 0.15841 0.15836 RFO step: Lambda0=6.533403442D-05 Lambda=-5.45406275D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00503464 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09851 0.00055 0.00000 -0.01839 -0.01838 4.08012 R2 2.63191 -0.00117 0.00000 0.00166 0.00166 2.63357 R3 4.54521 0.00007 0.00000 -0.01174 -0.01173 4.53348 R4 2.08298 -0.00010 0.00000 0.00057 0.00057 2.08354 R5 2.81706 -0.00033 0.00000 -0.00003 -0.00004 2.81702 R6 5.33403 0.00035 0.00000 0.00477 0.00476 5.33879 R7 2.65981 -0.00093 0.00000 0.00302 0.00304 2.66285 R8 5.12313 -0.00023 0.00000 -0.01174 -0.01174 5.11139 R9 2.06548 -0.00027 0.00000 0.00017 0.00017 2.06565 R10 4.84970 0.00021 0.00000 -0.01796 -0.01796 4.83175 R11 5.16570 0.00010 0.00000 -0.01016 -0.01015 5.15555 R12 5.15269 -0.00011 0.00000 -0.00437 -0.00436 5.14832 R13 2.81388 -0.00004 0.00000 0.00040 0.00042 2.81429 R14 4.09866 0.00054 0.00000 -0.01847 -0.01847 4.08019 R15 5.12324 -0.00023 0.00000 -0.01179 -0.01180 5.11144 R16 4.84982 0.00021 0.00000 -0.01803 -0.01803 4.83180 R17 2.06548 -0.00027 0.00000 0.00017 0.00017 2.06565 R18 5.16575 0.00010 0.00000 -0.01019 -0.01018 5.15557 R19 5.15280 -0.00011 0.00000 -0.00444 -0.00443 5.14836 R20 2.81386 -0.00004 0.00000 0.00041 0.00043 2.81429 R21 2.63190 -0.00117 0.00000 0.00166 0.00166 2.63357 R22 2.08297 -0.00010 0.00000 0.00057 0.00057 2.08354 R23 4.54530 0.00007 0.00000 -0.01179 -0.01178 4.53351 R24 2.81705 -0.00033 0.00000 -0.00003 -0.00004 2.81701 R25 5.33409 0.00035 0.00000 0.00473 0.00471 5.33880 R26 2.64152 0.00079 0.00000 -0.00181 -0.00180 2.63972 R27 2.07973 0.00008 0.00000 0.00053 0.00053 2.08027 R28 5.44037 0.00013 0.00000 0.01391 0.01392 5.45428 R29 2.07973 0.00008 0.00000 0.00053 0.00053 2.08027 R30 5.44024 0.00013 0.00000 0.01398 0.01399 5.45423 R31 5.05177 -0.00016 0.00000 -0.00724 -0.00725 5.04452 R32 5.57997 -0.00002 0.00000 -0.00001 -0.00001 5.57996 R33 5.58001 -0.00002 0.00000 -0.00001 -0.00001 5.58000 R34 5.05168 -0.00016 0.00000 -0.00720 -0.00721 5.04447 R35 2.12036 0.00018 0.00000 0.00126 0.00126 2.12162 R36 2.12761 0.00015 0.00000 0.00109 0.00109 2.12871 R37 2.87940 -0.00053 0.00000 -0.00099 -0.00100 2.87840 R38 2.12762 0.00015 0.00000 0.00109 0.00109 2.12871 R39 2.12036 0.00018 0.00000 0.00126 0.00126 2.12161 R40 2.66247 0.00009 0.00000 0.00021 0.00019 2.66266 R41 2.30655 -0.00002 0.00000 0.00053 0.00053 2.30709 R42 2.66248 0.00009 0.00000 0.00020 0.00019 2.66266 R43 2.30655 -0.00002 0.00000 0.00053 0.00053 2.30709 A1 2.09460 -0.00003 0.00000 -0.00075 -0.00075 2.09385 A2 2.09329 0.00006 0.00000 -0.00146 -0.00146 2.09183 A3 2.02841 0.00005 0.00000 0.00109 0.00108 2.02949 A4 2.20443 0.00005 0.00000 -0.00285 -0.00288 2.20155 A5 1.86778 0.00013 0.00000 -0.00049 -0.00051 1.86727 A6 2.10602 -0.00009 0.00000 -0.00255 -0.00259 2.10343 A7 2.20444 0.00005 0.00000 -0.00285 -0.00288 2.20156 A8 1.86779 0.00013 0.00000 -0.00049 -0.00052 1.86727 A9 2.10604 -0.00009 0.00000 -0.00256 -0.00260 2.10344 A10 2.09461 -0.00003 0.00000 -0.00075 -0.00075 2.09386 A11 2.09330 0.00006 0.00000 -0.00146 -0.00146 2.09183 A12 2.02842 0.00005 0.00000 0.00108 0.00107 2.02949 A13 2.06353 -0.00006 0.00000 -0.00065 -0.00065 2.06288 A14 2.10704 0.00005 0.00000 -0.00005 -0.00005 2.10699 A15 2.09951 0.00001 0.00000 0.00092 0.00092 2.10043 A16 2.06353 -0.00006 0.00000 -0.00065 -0.00065 2.06288 A17 2.10704 0.00005 0.00000 -0.00005 -0.00005 2.10699 A18 2.09951 0.00001 0.00000 0.00092 0.00092 2.10043 A19 1.92187 0.00003 0.00000 -0.00048 -0.00048 1.92139 A20 1.87463 -0.00002 0.00000 0.00070 0.00070 1.87533 A21 1.98202 0.00004 0.00000 -0.00043 -0.00043 1.98158 A22 1.85822 -0.00002 0.00000 -0.00023 -0.00023 1.85799 A23 1.91948 -0.00008 0.00000 -0.00030 -0.00029 1.91919 A24 1.90290 0.00005 0.00000 0.00079 0.00079 1.90368 A25 1.98202 0.00004 0.00000 -0.00043 -0.00043 1.98158 A26 1.87462 -0.00002 0.00000 0.00070 0.00071 1.87533 A27 1.92188 0.00003 0.00000 -0.00048 -0.00049 1.92139 A28 1.90290 0.00005 0.00000 0.00079 0.00079 1.90368 A29 1.91948 -0.00008 0.00000 -0.00030 -0.00029 1.91919 A30 1.85822 -0.00002 0.00000 -0.00023 -0.00023 1.85799 A31 1.90232 0.00000 0.00000 0.00061 0.00060 1.90292 A32 2.35144 0.00015 0.00000 0.00041 0.00042 2.35186 A33 2.02937 -0.00015 0.00000 -0.00101 -0.00101 2.02836 A34 1.90232 0.00000 0.00000 0.00061 0.00060 1.90291 A35 2.35145 0.00015 0.00000 0.00041 0.00041 2.35186 A36 2.02936 -0.00015 0.00000 -0.00101 -0.00101 2.02836 A37 1.88415 -0.00025 0.00000 0.00018 0.00014 1.88429 D1 -2.95394 0.00014 0.00000 0.00184 0.00184 -2.95210 D2 0.01494 0.00013 0.00000 0.00336 0.00336 0.01830 D3 0.58674 -0.00008 0.00000 0.00481 0.00480 0.59154 D4 -2.72757 -0.00009 0.00000 0.00633 0.00633 -2.72124 D5 -2.72227 0.00009 0.00000 -0.00359 -0.00359 -2.72586 D6 1.54427 0.00011 0.00000 -0.00346 -0.00345 1.54082 D7 -0.56111 0.00004 0.00000 -0.00466 -0.00466 -0.56577 D8 0.80379 -0.00010 0.00000 -0.00035 -0.00035 0.80344 D9 -1.21286 -0.00008 0.00000 -0.00022 -0.00021 -1.21307 D10 2.96495 -0.00015 0.00000 -0.00142 -0.00142 2.96353 D11 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D12 2.66095 0.00018 0.00000 -0.01311 -0.01311 2.64784 D13 -2.66106 -0.00018 0.00000 0.01317 0.01317 -2.64789 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -0.01672 0.00020 0.00000 0.00780 0.00779 -0.00892 D16 3.11263 0.00014 0.00000 0.00862 0.00862 3.12125 D17 -2.71031 -0.00001 0.00000 0.02017 0.02017 -2.69014 D18 0.41903 -0.00007 0.00000 0.02100 0.02100 0.44003 D19 0.01675 -0.00020 0.00000 -0.00782 -0.00782 0.00893 D20 -3.11260 -0.00014 0.00000 -0.00864 -0.00864 -3.12124 D21 2.71041 0.00001 0.00000 -0.02022 -0.02022 2.69019 D22 -0.41894 0.00007 0.00000 -0.02104 -0.02104 -0.43998 D23 2.95389 -0.00014 0.00000 -0.00182 -0.00182 2.95207 D24 -0.01500 -0.00013 0.00000 -0.00333 -0.00334 -0.01834 D25 -0.58673 0.00008 0.00000 -0.00482 -0.00481 -0.59154 D26 2.72757 0.00009 0.00000 -0.00633 -0.00633 2.72124 D27 0.56115 -0.00004 0.00000 0.00464 0.00463 0.56579 D28 -1.54422 -0.00011 0.00000 0.00343 0.00343 -1.54080 D29 2.72232 -0.00009 0.00000 0.00356 0.00356 2.72588 D30 -2.96485 0.00015 0.00000 0.00137 0.00137 -2.96348 D31 1.21296 0.00008 0.00000 0.00016 0.00016 1.21312 D32 -0.80368 0.00010 0.00000 0.00030 0.00030 -0.80339 D33 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 -2.96967 0.00000 0.00000 -0.00141 -0.00141 -2.97108 D35 2.96964 0.00000 0.00000 0.00142 0.00143 2.97107 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D38 2.08934 0.00003 0.00000 0.00118 0.00118 2.09052 D39 -2.16250 -0.00001 0.00000 0.00119 0.00120 -2.16130 D40 2.16243 0.00001 0.00000 -0.00115 -0.00116 2.16127 D41 -2.03139 0.00004 0.00000 0.00001 0.00001 -2.03138 D42 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D43 -2.08941 -0.00003 0.00000 -0.00114 -0.00114 -2.09055 D44 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D45 2.03131 -0.00004 0.00000 0.00003 0.00004 2.03135 D46 0.02720 -0.00034 0.00000 -0.01268 -0.01269 0.01451 D47 -3.10469 -0.00029 0.00000 -0.01335 -0.01335 -3.11803 D48 -0.02721 0.00034 0.00000 0.01269 0.01269 -0.01452 D49 3.10468 0.00029 0.00000 0.01335 0.01335 3.11803 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.032236 0.001800 NO RMS Displacement 0.005039 0.001200 NO Predicted change in Energy= 5.372894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274669 -1.356951 0.294100 2 6 0 -0.302224 -0.704442 -1.028544 3 6 0 -0.302209 0.704676 -1.028358 4 6 0 1.274691 1.356802 0.294528 5 6 0 0.816812 0.698189 1.434162 6 6 0 0.816805 -0.698688 1.433945 7 1 0 0.115531 -1.349002 -1.806284 8 1 0 0.318209 -1.254971 2.242509 9 1 0 1.123469 2.443779 0.188431 10 1 0 0.318218 1.254226 2.242897 11 1 0 1.123457 -2.443900 0.187685 12 1 0 0.115595 1.349438 -1.805900 13 6 0 2.376484 -0.761548 -0.514411 14 1 0 2.331515 -1.144656 -1.568775 15 1 0 3.349467 -1.129727 -0.082359 16 6 0 2.376501 0.761637 -0.514163 17 1 0 3.349486 1.129653 -0.081977 18 1 0 2.331557 1.145090 -1.568403 19 6 0 -1.490402 -1.139616 -0.243207 20 6 0 -1.490377 1.139672 -0.242915 21 8 0 -2.174985 -0.000025 0.223712 22 8 0 -1.974633 -2.219773 0.055580 23 8 0 -1.974590 2.219761 0.056149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.159107 0.000000 3 C 2.913030 1.409119 0.000000 4 C 2.713753 2.913058 2.159146 0.000000 5 C 2.394364 3.047054 2.704858 1.393625 0.000000 6 C 1.393627 2.704831 3.047057 2.394362 1.396877 7 H 2.399015 1.093095 2.235458 3.616412 3.896572 8 H 2.172904 3.374582 3.863121 3.395710 2.171835 9 H 3.805204 3.664004 2.556876 1.102563 2.166326 10 H 3.395711 3.863115 3.374618 2.172903 1.100829 11 H 1.102564 2.556852 3.663989 3.805210 3.394181 12 H 3.616351 2.235460 1.093092 2.399032 3.378437 13 C 1.490702 2.728199 3.096668 2.521058 2.891426 14 H 2.152277 2.724375 3.263217 3.293337 3.835106 15 H 2.120882 3.796179 4.194602 3.260301 3.472097 16 C 2.521059 3.096699 2.728210 1.490700 2.496523 17 H 3.260292 4.194625 3.796198 2.120879 2.983165 18 H 3.293348 3.263284 2.724397 2.152278 3.392576 19 C 2.825164 1.489261 2.330167 3.763908 3.393278 20 C 3.763907 2.330167 1.489257 2.825172 2.886281 21 O 3.707602 2.360420 2.360418 3.707595 3.302052 22 O 3.370358 2.503698 3.538972 4.838087 4.266984 23 O 4.838096 3.538973 2.503696 3.370364 3.464971 6 7 8 9 10 6 C 0.000000 7 H 3.378428 0.000000 8 H 1.100829 4.054953 0.000000 9 H 3.394178 4.402274 4.306789 0.000000 10 H 2.171834 4.818064 2.509197 2.506850 0.000000 11 H 2.166325 2.488097 2.506846 4.887680 4.306791 12 H 3.896551 2.698440 4.818051 2.488122 4.054982 13 C 2.496525 2.669446 3.475711 3.512571 3.987800 14 H 3.392575 2.238024 4.311781 4.174209 4.933239 15 H 2.983177 3.671285 3.822201 4.218808 4.503167 16 C 2.891422 3.352067 3.987795 2.212087 3.475709 17 H 3.472077 4.424412 4.503144 2.599077 3.822191 18 H 3.835112 3.344824 4.933246 2.496505 4.311781 19 C 2.886254 2.250794 3.076226 4.456384 3.896447 20 C 3.393305 3.349114 3.896490 2.952786 3.076264 21 O 3.302060 3.344710 3.444771 4.105268 3.444752 22 O 3.464926 2.931478 3.312193 5.600411 4.702147 23 O 4.267031 4.535784 4.702219 3.108963 3.312264 11 12 13 14 15 11 H 0.000000 12 H 4.402225 0.000000 13 C 2.212086 3.351988 0.000000 14 H 2.496516 3.344703 1.122711 0.000000 15 H 2.599056 4.424339 1.126463 1.801633 0.000000 16 C 3.512574 2.669418 1.523185 2.179033 2.170340 17 H 4.218792 3.671276 2.170340 2.901606 2.259380 18 H 4.174230 2.238002 2.179033 2.289746 2.901595 19 C 2.952809 3.349124 3.894778 4.045270 4.842551 20 C 4.456404 2.250794 4.317519 4.645743 5.347901 21 O 4.105306 3.344718 4.673394 4.983145 5.647076 22 O 3.108994 4.535794 4.624232 4.726237 5.436291 23 O 5.600440 2.931478 5.305242 5.701073 6.291569 16 17 18 19 20 16 C 0.000000 17 H 1.126464 0.000000 18 H 1.122710 1.801633 0.000000 19 C 4.317536 5.347906 4.645794 0.000000 20 C 3.894770 4.842549 4.045261 2.279288 0.000000 21 O 4.673394 5.647070 4.983161 1.409019 1.409021 22 O 5.305259 6.291567 5.701131 1.220857 3.407268 23 O 4.624216 5.436286 4.726203 3.407267 1.220857 21 22 23 21 O 0.000000 22 O 2.235103 0.000000 23 O 2.235103 4.439534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300159 -1.356881 0.295715 2 6 0 -0.275903 -0.704559 -1.028010 3 6 0 -0.275900 0.704559 -1.028010 4 6 0 1.300161 1.356872 0.295784 5 6 0 0.841568 0.698407 1.435216 6 6 0 0.841572 -0.698470 1.435184 7 1 0 0.142348 -1.349219 -1.805401 8 1 0 0.342470 -1.254651 2.243506 9 1 0 1.148997 2.443834 0.189448 10 1 0 0.342460 1.254546 2.243563 11 1 0 1.149023 -2.443845 0.189348 12 1 0 0.142390 1.349222 -1.805374 13 6 0 2.402480 -0.761577 -0.512179 14 1 0 2.358179 -1.144824 -1.566522 15 1 0 3.375193 -1.129691 -0.079466 16 6 0 2.402485 0.761609 -0.512133 17 1 0 3.375195 1.129689 -0.079382 18 1 0 2.358204 1.144922 -1.566452 19 6 0 -1.464573 -1.139638 -0.243365 20 6 0 -1.464566 1.139650 -0.243374 21 8 0 -2.149459 0.000009 0.222971 22 8 0 -1.948984 -2.219759 0.055259 23 8 0 -1.948976 2.219775 0.055241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579921 0.8595479 0.6517122 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7330183450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515045601148E-01 A.U. after 13 cycles Convg = 0.8184D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299186 0.000003205 -0.000677474 2 6 0.000525450 -0.000508810 0.000504255 3 6 0.000526718 0.000508575 0.000506120 4 6 -0.000300645 -0.000003346 -0.000679181 5 6 -0.000207234 -0.000463168 0.000350470 6 6 -0.000207027 0.000462862 0.000350298 7 1 -0.000132919 0.000127175 -0.000031288 8 1 0.000128935 0.000061299 -0.000066844 9 1 0.000099335 -0.000105382 0.000071866 10 1 0.000128871 -0.000061307 -0.000066904 11 1 0.000098899 0.000105683 0.000071582 12 1 -0.000133242 -0.000126859 -0.000032271 13 6 0.000117986 -0.000033398 -0.000031310 14 1 -0.000016774 0.000093588 0.000206877 15 1 -0.000189631 0.000077516 -0.000127240 16 6 0.000118648 0.000033364 -0.000031147 17 1 -0.000189628 -0.000077466 -0.000127412 18 1 -0.000016794 -0.000093638 0.000206730 19 6 -0.000305117 -0.000362102 -0.000052344 20 6 -0.000305909 0.000363104 -0.000051297 21 8 0.000009403 0.000000121 -0.000204383 22 8 0.000274661 0.000513255 -0.000044349 23 8 0.000275200 -0.000514272 -0.000044757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679181 RMS 0.000270412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575087 RMS 0.000117584 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.03525 0.00118 0.00357 0.00532 0.00612 Eigenvalues --- 0.00756 0.00819 0.00976 0.01079 0.01218 Eigenvalues --- 0.01465 0.01555 0.01773 0.01913 0.02505 Eigenvalues --- 0.02568 0.02913 0.03228 0.03713 0.04194 Eigenvalues --- 0.04255 0.04710 0.05247 0.07099 0.07171 Eigenvalues --- 0.07766 0.07930 0.08482 0.08516 0.09421 Eigenvalues --- 0.09741 0.11282 0.11338 0.12371 0.13430 Eigenvalues --- 0.16046 0.16479 0.17146 0.21811 0.27885 Eigenvalues --- 0.29833 0.30827 0.32539 0.34864 0.35791 Eigenvalues --- 0.37412 0.37460 0.37907 0.38275 0.39928 Eigenvalues --- 0.40001 0.40292 0.40936 0.41835 0.41944 Eigenvalues --- 0.43650 0.45018 0.54230 0.59571 0.64732 Eigenvalues --- 0.70797 1.32109 1.324461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R14 R1 R16 R10 D13 1 0.36409 0.36409 0.21898 0.21896 -0.20444 D12 D21 D17 D22 D18 1 0.20442 0.17966 -0.17964 0.17443 -0.17441 RFO step: Lambda0=1.095276488D-05 Lambda=-9.65576708D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282013 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08012 -0.00021 0.00000 0.00708 0.00708 4.08721 R2 2.63357 0.00030 0.00000 -0.00106 -0.00106 2.63251 R3 4.53348 -0.00010 0.00000 0.00191 0.00191 4.53539 R4 2.08354 -0.00006 0.00000 -0.00036 -0.00035 2.08319 R5 2.81702 -0.00003 0.00000 -0.00043 -0.00043 2.81659 R6 5.33879 -0.00004 0.00000 0.00996 0.00996 5.34874 R7 2.66285 0.00014 0.00000 -0.00118 -0.00119 2.66166 R8 5.11139 -0.00001 0.00000 0.00393 0.00394 5.11533 R9 2.06565 -0.00006 0.00000 -0.00031 -0.00031 2.06534 R10 4.83175 -0.00014 0.00000 0.00905 0.00905 4.84080 R11 5.15555 -0.00009 0.00000 -0.00036 -0.00036 5.15519 R12 5.14832 -0.00004 0.00000 -0.00608 -0.00608 5.14224 R13 2.81429 -0.00013 0.00000 -0.00006 -0.00006 2.81424 R14 4.08019 -0.00021 0.00000 0.00703 0.00703 4.08723 R15 5.11144 -0.00001 0.00000 0.00390 0.00390 5.11534 R16 4.83180 -0.00014 0.00000 0.00902 0.00902 4.84082 R17 2.06565 -0.00006 0.00000 -0.00031 -0.00031 2.06534 R18 5.15557 -0.00009 0.00000 -0.00036 -0.00036 5.15521 R19 5.14836 -0.00004 0.00000 -0.00610 -0.00610 5.14227 R20 2.81429 -0.00013 0.00000 -0.00005 -0.00005 2.81423 R21 2.63357 0.00030 0.00000 -0.00106 -0.00106 2.63251 R22 2.08354 -0.00006 0.00000 -0.00035 -0.00035 2.08319 R23 4.53351 -0.00010 0.00000 0.00189 0.00189 4.53540 R24 2.81701 -0.00002 0.00000 -0.00042 -0.00042 2.81659 R25 5.33880 -0.00004 0.00000 0.00995 0.00995 5.34875 R26 2.63972 -0.00043 0.00000 0.00070 0.00070 2.64041 R27 2.08027 -0.00014 0.00000 -0.00040 -0.00040 2.07987 R28 5.45428 0.00005 0.00000 0.00970 0.00970 5.46398 R29 2.08027 -0.00014 0.00000 -0.00040 -0.00040 2.07987 R30 5.45423 0.00005 0.00000 0.00974 0.00974 5.46397 R31 5.04452 0.00000 0.00000 -0.00580 -0.00579 5.03873 R32 5.57996 0.00005 0.00000 0.01242 0.01242 5.59238 R33 5.58000 0.00005 0.00000 0.01237 0.01238 5.59238 R34 5.04447 0.00000 0.00000 -0.00574 -0.00574 5.03873 R35 2.12162 -0.00022 0.00000 -0.00048 -0.00048 2.12113 R36 2.12871 -0.00024 0.00000 -0.00061 -0.00061 2.12809 R37 2.87840 -0.00019 0.00000 -0.00082 -0.00082 2.87758 R38 2.12871 -0.00024 0.00000 -0.00061 -0.00061 2.12809 R39 2.12161 -0.00022 0.00000 -0.00048 -0.00048 2.12113 R40 2.66266 -0.00009 0.00000 -0.00017 -0.00017 2.66249 R41 2.30709 -0.00057 0.00000 -0.00056 -0.00056 2.30653 R42 2.66266 -0.00009 0.00000 -0.00017 -0.00017 2.66249 R43 2.30709 -0.00058 0.00000 -0.00056 -0.00056 2.30653 A1 2.09385 -0.00004 0.00000 0.00002 0.00002 2.09387 A2 2.09183 0.00002 0.00000 0.00125 0.00124 2.09308 A3 2.02949 -0.00001 0.00000 -0.00056 -0.00056 2.02893 A4 2.20155 -0.00004 0.00000 0.00028 0.00028 2.20183 A5 1.86727 -0.00003 0.00000 0.00019 0.00019 1.86746 A6 2.10343 0.00001 0.00000 0.00002 0.00002 2.10346 A7 2.20156 -0.00004 0.00000 0.00027 0.00027 2.20183 A8 1.86727 -0.00003 0.00000 0.00019 0.00019 1.86746 A9 2.10344 0.00001 0.00000 0.00002 0.00002 2.10346 A10 2.09386 -0.00004 0.00000 0.00001 0.00001 2.09387 A11 2.09183 0.00002 0.00000 0.00125 0.00124 2.09307 A12 2.02949 -0.00001 0.00000 -0.00056 -0.00056 2.02893 A13 2.06288 -0.00002 0.00000 0.00035 0.00035 2.06323 A14 2.10699 0.00001 0.00000 0.00020 0.00020 2.10719 A15 2.10043 0.00002 0.00000 -0.00030 -0.00030 2.10013 A16 2.06288 -0.00002 0.00000 0.00035 0.00035 2.06323 A17 2.10699 0.00001 0.00000 0.00020 0.00020 2.10719 A18 2.10043 0.00002 0.00000 -0.00030 -0.00030 2.10013 A19 1.92139 0.00001 0.00000 -0.00013 -0.00013 1.92126 A20 1.87533 0.00002 0.00000 0.00011 0.00011 1.87544 A21 1.98158 0.00000 0.00000 0.00048 0.00048 1.98206 A22 1.85799 -0.00001 0.00000 -0.00035 -0.00035 1.85764 A23 1.91919 0.00001 0.00000 -0.00031 -0.00031 1.91888 A24 1.90368 -0.00003 0.00000 0.00016 0.00016 1.90385 A25 1.98158 0.00000 0.00000 0.00048 0.00048 1.98206 A26 1.87533 0.00002 0.00000 0.00011 0.00011 1.87544 A27 1.92139 0.00001 0.00000 -0.00013 -0.00013 1.92126 A28 1.90368 -0.00003 0.00000 0.00016 0.00016 1.90385 A29 1.91919 0.00001 0.00000 -0.00031 -0.00031 1.91888 A30 1.85799 -0.00001 0.00000 -0.00035 -0.00035 1.85764 A31 1.90292 0.00000 0.00000 -0.00017 -0.00018 1.90274 A32 2.35186 0.00002 0.00000 0.00022 0.00022 2.35208 A33 2.02836 -0.00002 0.00000 -0.00004 -0.00003 2.02833 A34 1.90291 0.00000 0.00000 -0.00017 -0.00018 1.90274 A35 2.35186 0.00002 0.00000 0.00021 0.00022 2.35208 A36 2.02836 -0.00002 0.00000 -0.00003 -0.00003 2.02833 A37 1.88429 0.00005 0.00000 0.00005 0.00004 1.88433 D1 -2.95210 -0.00009 0.00000 -0.00208 -0.00208 -2.95418 D2 0.01830 -0.00002 0.00000 -0.00048 -0.00047 0.01783 D3 0.59154 0.00001 0.00000 -0.00394 -0.00395 0.58760 D4 -2.72124 0.00008 0.00000 -0.00234 -0.00234 -2.72358 D5 -2.72586 -0.00003 0.00000 0.00387 0.00387 -2.72199 D6 1.54082 -0.00003 0.00000 0.00429 0.00429 1.54511 D7 -0.56577 -0.00001 0.00000 0.00371 0.00371 -0.56206 D8 0.80344 0.00007 0.00000 0.00196 0.00196 0.80540 D9 -1.21307 0.00007 0.00000 0.00238 0.00238 -1.21069 D10 2.96353 0.00009 0.00000 0.00180 0.00180 2.96533 D11 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D12 2.64784 -0.00013 0.00000 0.00101 0.00102 2.64885 D13 -2.64789 0.00013 0.00000 -0.00097 -0.00097 -2.64887 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00892 0.00001 0.00000 0.00280 0.00280 -0.00612 D16 3.12125 0.00001 0.00000 0.00373 0.00373 3.12498 D17 -2.69014 0.00015 0.00000 0.00177 0.00177 -2.68837 D18 0.44003 0.00015 0.00000 0.00271 0.00271 0.44274 D19 0.00893 -0.00001 0.00000 -0.00280 -0.00280 0.00613 D20 -3.12124 -0.00001 0.00000 -0.00374 -0.00374 -3.12498 D21 2.69019 -0.00015 0.00000 -0.00181 -0.00181 2.68838 D22 -0.43998 -0.00015 0.00000 -0.00275 -0.00275 -0.44273 D23 2.95207 0.00009 0.00000 0.00211 0.00211 2.95417 D24 -0.01834 0.00002 0.00000 0.00050 0.00050 -0.01784 D25 -0.59154 -0.00001 0.00000 0.00394 0.00394 -0.58760 D26 2.72124 -0.00008 0.00000 0.00234 0.00234 2.72358 D27 0.56579 0.00001 0.00000 -0.00372 -0.00372 0.56207 D28 -1.54080 0.00003 0.00000 -0.00430 -0.00430 -1.54510 D29 2.72588 0.00003 0.00000 -0.00388 -0.00388 2.72200 D30 -2.96348 -0.00009 0.00000 -0.00184 -0.00184 -2.96531 D31 1.21312 -0.00007 0.00000 -0.00242 -0.00242 1.21070 D32 -0.80339 -0.00007 0.00000 -0.00200 -0.00200 -0.80538 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.97108 -0.00007 0.00000 -0.00164 -0.00164 -2.97272 D35 2.97107 0.00007 0.00000 0.00165 0.00165 2.97272 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 2.09052 0.00001 0.00000 0.00057 0.00057 2.09110 D39 -2.16130 -0.00002 0.00000 0.00007 0.00007 -2.16123 D40 2.16127 0.00002 0.00000 -0.00006 -0.00006 2.16122 D41 -2.03138 0.00002 0.00000 0.00051 0.00051 -2.03087 D42 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D43 -2.09055 -0.00001 0.00000 -0.00056 -0.00056 -2.09111 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D45 2.03135 -0.00002 0.00000 -0.00050 -0.00050 2.03085 D46 0.01451 -0.00002 0.00000 -0.00455 -0.00455 0.00996 D47 -3.11803 -0.00002 0.00000 -0.00530 -0.00530 -3.12333 D48 -0.01452 0.00002 0.00000 0.00455 0.00455 -0.00996 D49 3.11803 0.00002 0.00000 0.00530 0.00530 3.12333 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.013882 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy= 6.446716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276739 -1.357300 0.296787 2 6 0 -0.302790 -0.704118 -1.028499 3 6 0 -0.302780 0.704374 -1.028297 4 6 0 1.276762 1.357148 0.297195 5 6 0 0.817994 0.698380 1.435695 6 6 0 0.817984 -0.698866 1.435486 7 1 0 0.117351 -1.348815 -1.804608 8 1 0 0.319900 -1.254752 2.244354 9 1 0 1.127306 2.444287 0.192198 10 1 0 0.319916 1.254030 2.244729 11 1 0 1.127271 -2.444407 0.191467 12 1 0 0.117379 1.349288 -1.804214 13 6 0 2.375781 -0.761338 -0.514667 14 1 0 2.327660 -1.144041 -1.568766 15 1 0 3.349935 -1.129578 -0.086170 16 6 0 2.375796 0.761412 -0.514434 17 1 0 3.349954 1.129501 -0.085815 18 1 0 2.327692 1.144439 -1.568416 19 6 0 -1.492634 -1.139565 -0.245900 20 6 0 -1.492618 1.139614 -0.245575 21 8 0 -2.180291 -0.000037 0.216366 22 8 0 -1.975645 -2.219506 0.054429 23 8 0 -1.975615 2.219475 0.055060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162856 0.000000 3 C 2.915686 1.408491 0.000000 4 C 2.714448 2.915693 2.162867 0.000000 5 C 2.394448 3.048838 2.706922 1.393064 0.000000 6 C 1.393064 2.706915 3.048839 2.394448 1.397246 7 H 2.400024 1.092931 2.234894 3.617187 3.896341 8 H 2.172343 3.376760 3.864731 3.395443 2.171808 9 H 3.805960 3.667115 2.561650 1.102376 2.165676 10 H 3.395443 3.864729 3.376769 2.172343 1.100619 11 H 1.102376 2.561640 3.667109 3.805962 3.394240 12 H 3.617173 2.234894 1.092930 2.400031 3.378099 13 C 1.490476 2.728010 3.096258 2.520902 2.891607 14 H 2.151790 2.721156 3.260055 3.292741 3.834110 15 H 2.120531 3.796236 4.194438 3.260187 3.473936 16 C 2.520901 3.096266 2.728017 1.490476 2.496743 17 H 3.260181 4.194443 3.796245 2.120530 2.985244 18 H 3.292747 3.260079 2.721171 2.151791 3.391584 19 C 2.830432 1.489229 2.329809 3.768034 3.397765 20 C 3.768034 2.329808 1.489229 2.830439 2.891415 21 O 3.714793 2.360175 2.360175 3.714795 3.311232 22 O 3.373446 2.503513 3.538339 4.840407 4.269235 23 O 4.840410 3.538339 2.503512 3.373454 3.467583 6 7 8 9 10 6 C 0.000000 7 H 3.378096 0.000000 8 H 1.100619 4.055116 0.000000 9 H 3.394239 4.403960 4.306523 0.000000 10 H 2.171808 4.817983 2.508782 2.506287 0.000000 11 H 2.165676 2.490899 2.506286 4.888694 4.306523 12 H 3.896336 2.698103 4.817981 2.490910 4.055124 13 C 2.496744 2.666380 3.475960 3.512033 3.987800 14 H 3.391583 2.232268 4.310828 4.173481 4.931990 15 H 2.985251 3.667519 3.824672 4.217829 4.505073 16 C 2.891605 3.349355 3.987798 2.211362 3.475959 17 H 3.473925 4.421089 4.505061 2.597329 3.824666 18 H 3.834113 3.340316 4.931994 2.496055 4.310829 19 C 2.891406 2.250646 3.082192 4.460943 3.901009 20 C 3.397772 3.348860 3.901020 2.959361 3.082205 21 O 3.311233 3.344054 3.455141 4.112846 3.455138 22 O 3.467567 2.931680 3.316029 5.603414 4.704516 23 O 4.269249 4.535589 4.704535 3.114076 3.316052 11 12 13 14 15 11 H 0.000000 12 H 4.403947 0.000000 13 C 2.211362 3.349336 0.000000 14 H 2.496058 3.340280 1.122454 0.000000 15 H 2.597324 4.421071 1.126138 1.800930 0.000000 16 C 3.512034 2.666379 1.522750 2.178230 2.169838 17 H 4.217822 3.667525 2.169838 2.900556 2.259078 18 H 4.173490 2.232274 2.178230 2.288481 2.900550 19 C 2.959359 3.348862 3.896142 4.042851 4.845213 20 C 4.460945 2.250646 4.318627 4.643322 5.350230 21 O 4.112849 3.344056 4.676727 4.981673 5.652503 22 O 3.114072 4.535592 4.624395 4.723327 5.437785 23 O 5.603419 2.931680 5.305137 5.698090 6.292662 16 17 18 19 20 16 C 0.000000 17 H 1.126139 0.000000 18 H 1.122454 1.800930 0.000000 19 C 4.318631 5.350229 4.643341 0.000000 20 C 3.896145 4.845217 4.042858 2.279179 0.000000 21 O 4.676730 5.652502 4.981685 1.408931 1.408932 22 O 5.305140 6.292656 5.698110 1.220561 3.406905 23 O 4.624398 5.437792 4.723329 3.406905 1.220561 21 22 23 21 O 0.000000 22 O 2.234759 0.000000 23 O 2.234759 4.438982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303249 -1.357225 0.297037 2 6 0 -0.277436 -0.704244 -1.026970 3 6 0 -0.277437 0.704247 -1.026969 4 6 0 1.303251 1.357224 0.297056 5 6 0 0.845477 0.698616 1.436049 6 6 0 0.845478 -0.698631 1.436040 7 1 0 0.142036 -1.349050 -1.803351 8 1 0 0.348101 -1.254404 2.245420 9 1 0 1.153695 2.444346 0.192032 10 1 0 0.348098 1.254378 2.245435 11 1 0 1.153698 -2.444347 0.192004 12 1 0 0.142043 1.349053 -1.803344 13 6 0 2.401581 -0.761370 -0.515456 14 1 0 2.352547 -1.144225 -1.569458 15 1 0 3.376110 -1.129541 -0.087752 16 6 0 2.401584 0.761379 -0.515441 17 1 0 3.376112 1.129537 -0.087722 18 1 0 2.352562 1.144255 -1.569437 19 6 0 -1.466596 -1.139589 -0.243274 20 6 0 -1.466598 1.139590 -0.243277 21 8 0 -2.153860 0.000000 0.219425 22 8 0 -1.949337 -2.219490 0.057629 23 8 0 -1.949342 2.219491 0.057622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577364 0.8582934 0.6511137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6362001076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515046408987E-01 A.U. after 13 cycles Convg = 0.3650D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030859 -0.000026572 0.000143230 2 6 -0.000040175 0.000119894 -0.000006815 3 6 -0.000039902 -0.000120144 -0.000006400 4 6 0.000030520 0.000026340 0.000142899 5 6 0.000018972 0.000102832 -0.000099821 6 6 0.000019020 -0.000102868 -0.000099896 7 1 0.000014577 0.000004672 0.000031447 8 1 -0.000003880 -0.000005198 0.000003655 9 1 -0.000032409 -0.000013608 -0.000017496 10 1 -0.000003893 0.000005192 0.000003639 11 1 -0.000032388 0.000013713 -0.000017425 12 1 0.000014620 -0.000004495 0.000031288 13 6 0.000020602 -0.000120551 -0.000041788 14 1 0.000002141 -0.000005412 0.000003875 15 1 -0.000004095 -0.000001136 0.000000435 16 6 0.000020669 0.000120597 -0.000041743 17 1 -0.000004076 0.000001131 0.000000359 18 1 0.000002039 0.000005435 0.000003845 19 6 0.000003412 -0.000014788 -0.000029040 20 6 0.000003428 0.000015057 -0.000028738 21 8 -0.000033734 0.000000104 -0.000004504 22 8 0.000006816 -0.000031263 0.000014500 23 8 0.000006876 0.000031068 0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143230 RMS 0.000048615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130158 RMS 0.000022953 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 Eigenvalues --- -0.03664 0.00118 0.00357 0.00516 0.00614 Eigenvalues --- 0.00804 0.00819 0.00977 0.01079 0.01218 Eigenvalues --- 0.01465 0.01509 0.01773 0.01872 0.02519 Eigenvalues --- 0.02568 0.02917 0.03228 0.03713 0.04196 Eigenvalues --- 0.04255 0.04710 0.05246 0.07099 0.07169 Eigenvalues --- 0.07767 0.07930 0.08480 0.08516 0.09421 Eigenvalues --- 0.09740 0.11282 0.11335 0.12371 0.13430 Eigenvalues --- 0.16043 0.16479 0.17165 0.21808 0.27915 Eigenvalues --- 0.29832 0.30816 0.32514 0.34862 0.35779 Eigenvalues --- 0.37413 0.37461 0.37868 0.38276 0.39928 Eigenvalues --- 0.39952 0.40293 0.40936 0.41835 0.41938 Eigenvalues --- 0.43574 0.45021 0.54228 0.59571 0.64724 Eigenvalues --- 0.70763 1.32108 1.322271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36400 0.36394 0.22040 0.22038 0.20129 D13 D17 D21 D18 D22 1 -0.20127 -0.17177 0.17175 -0.16557 0.16555 RFO step: Lambda0=1.864585699D-07 Lambda=-5.50835363D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052732 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08721 0.00003 0.00000 -0.00087 -0.00087 4.08634 R2 2.63251 -0.00008 0.00000 -0.00001 -0.00001 2.63250 R3 4.53539 -0.00001 0.00000 -0.00165 -0.00165 4.53373 R4 2.08319 -0.00002 0.00000 -0.00001 -0.00001 2.08318 R5 2.81659 0.00003 0.00000 0.00011 0.00011 2.81671 R6 5.34874 0.00001 0.00000 0.00151 0.00151 5.35025 R7 2.66166 -0.00008 0.00000 0.00004 0.00004 2.66170 R8 5.11533 -0.00003 0.00000 -0.00109 -0.00109 5.11424 R9 2.06534 -0.00001 0.00000 0.00001 0.00001 2.06535 R10 4.84080 0.00003 0.00000 -0.00138 -0.00138 4.83942 R11 5.15519 0.00002 0.00000 -0.00023 -0.00023 5.15496 R12 5.14224 0.00001 0.00000 0.00034 0.00034 5.14258 R13 2.81424 0.00000 0.00000 0.00002 0.00002 2.81426 R14 4.08723 0.00003 0.00000 -0.00088 -0.00088 4.08634 R15 5.11534 -0.00003 0.00000 -0.00110 -0.00110 5.11424 R16 4.84082 0.00003 0.00000 -0.00140 -0.00140 4.83942 R17 2.06534 -0.00001 0.00000 0.00001 0.00001 2.06535 R18 5.15521 0.00002 0.00000 -0.00024 -0.00024 5.15496 R19 5.14227 0.00001 0.00000 0.00031 0.00031 5.14258 R20 2.81423 0.00000 0.00000 0.00002 0.00002 2.81426 R21 2.63251 -0.00008 0.00000 -0.00001 -0.00001 2.63250 R22 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 R23 4.53540 -0.00001 0.00000 -0.00167 -0.00167 4.53374 R24 2.81659 0.00003 0.00000 0.00011 0.00011 2.81671 R25 5.34875 0.00001 0.00000 0.00150 0.00149 5.35025 R26 2.64041 0.00009 0.00000 -0.00002 -0.00002 2.64039 R27 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R28 5.46398 0.00002 0.00000 0.00188 0.00188 5.46586 R29 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R30 5.46397 0.00002 0.00000 0.00189 0.00189 5.46586 R31 5.03873 -0.00003 0.00000 -0.00136 -0.00136 5.03737 R32 5.59238 -0.00002 0.00000 0.00049 0.00049 5.59287 R33 5.59238 -0.00002 0.00000 0.00049 0.00049 5.59287 R34 5.03873 -0.00003 0.00000 -0.00136 -0.00136 5.03737 R35 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 R36 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R37 2.87758 0.00013 0.00000 0.00054 0.00054 2.87812 R38 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R39 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 R40 2.66249 0.00003 0.00000 0.00006 0.00006 2.66255 R41 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 R42 2.66249 0.00003 0.00000 0.00005 0.00005 2.66255 R43 2.30653 0.00003 0.00000 0.00001 0.00001 2.30654 A1 2.09387 0.00001 0.00000 0.00005 0.00005 2.09392 A2 2.09308 0.00000 0.00000 -0.00004 -0.00004 2.09304 A3 2.02893 0.00000 0.00000 0.00011 0.00011 2.02904 A4 2.20183 0.00001 0.00000 -0.00011 -0.00011 2.20172 A5 1.86746 0.00002 0.00000 0.00001 0.00001 1.86747 A6 2.10346 -0.00002 0.00000 -0.00018 -0.00018 2.10327 A7 2.20183 0.00001 0.00000 -0.00011 -0.00011 2.20172 A8 1.86746 0.00002 0.00000 0.00001 0.00001 1.86747 A9 2.10346 -0.00002 0.00000 -0.00019 -0.00019 2.10327 A10 2.09387 0.00001 0.00000 0.00005 0.00005 2.09392 A11 2.09307 0.00000 0.00000 -0.00004 -0.00004 2.09304 A12 2.02893 0.00000 0.00000 0.00011 0.00011 2.02904 A13 2.06323 0.00001 0.00000 0.00005 0.00005 2.06328 A14 2.10719 -0.00001 0.00000 -0.00004 -0.00004 2.10715 A15 2.10013 -0.00001 0.00000 -0.00001 -0.00001 2.10012 A16 2.06323 0.00001 0.00000 0.00005 0.00005 2.06328 A17 2.10719 -0.00001 0.00000 -0.00004 -0.00004 2.10715 A18 2.10013 -0.00001 0.00000 -0.00001 -0.00001 2.10012 A19 1.92126 0.00000 0.00000 0.00003 0.00003 1.92129 A20 1.87544 0.00000 0.00000 0.00005 0.00005 1.87549 A21 1.98206 -0.00001 0.00000 -0.00008 -0.00008 1.98198 A22 1.85764 0.00000 0.00000 0.00009 0.00009 1.85773 A23 1.91888 0.00001 0.00000 0.00000 0.00000 1.91888 A24 1.90385 0.00001 0.00000 -0.00008 -0.00008 1.90376 A25 1.98206 -0.00001 0.00000 -0.00008 -0.00008 1.98198 A26 1.87544 0.00000 0.00000 0.00005 0.00005 1.87549 A27 1.92126 0.00000 0.00000 0.00003 0.00003 1.92129 A28 1.90385 0.00001 0.00000 -0.00008 -0.00008 1.90376 A29 1.91888 0.00001 0.00000 0.00000 0.00000 1.91888 A30 1.85764 0.00000 0.00000 0.00009 0.00009 1.85773 A31 1.90274 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A32 2.35208 -0.00001 0.00000 -0.00007 -0.00007 2.35201 A33 2.02833 0.00002 0.00000 0.00009 0.00009 2.02841 A34 1.90274 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A35 2.35208 -0.00001 0.00000 -0.00007 -0.00007 2.35201 A36 2.02833 0.00002 0.00000 0.00009 0.00009 2.02841 A37 1.88433 -0.00002 0.00000 0.00001 0.00001 1.88434 D1 -2.95418 0.00002 0.00000 0.00052 0.00052 -2.95366 D2 0.01783 0.00001 0.00000 0.00052 0.00052 0.01835 D3 0.58760 0.00000 0.00000 0.00015 0.00015 0.58774 D4 -2.72358 -0.00001 0.00000 0.00015 0.00015 -2.72343 D5 -2.72199 0.00001 0.00000 -0.00007 -0.00007 -2.72206 D6 1.54511 0.00001 0.00000 -0.00023 -0.00023 1.54488 D7 -0.56206 0.00001 0.00000 -0.00010 -0.00010 -0.56216 D8 0.80540 -0.00001 0.00000 -0.00042 -0.00042 0.80498 D9 -1.21069 -0.00001 0.00000 -0.00057 -0.00057 -1.21126 D10 2.96533 -0.00002 0.00000 -0.00045 -0.00045 2.96488 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.64885 0.00000 0.00000 -0.00062 -0.00062 2.64823 D13 -2.64887 0.00000 0.00000 0.00063 0.00063 -2.64824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00612 0.00001 0.00000 0.00044 0.00044 -0.00569 D16 3.12498 0.00001 0.00000 0.00073 0.00073 3.12571 D17 -2.68837 0.00000 0.00000 0.00100 0.00100 -2.68737 D18 0.44274 0.00000 0.00000 0.00129 0.00129 0.44403 D19 0.00613 -0.00001 0.00000 -0.00044 -0.00044 0.00569 D20 -3.12498 -0.00001 0.00000 -0.00074 -0.00074 -3.12571 D21 2.68838 0.00000 0.00000 -0.00101 -0.00101 2.68737 D22 -0.44273 0.00000 0.00000 -0.00130 -0.00130 -0.44403 D23 2.95417 -0.00002 0.00000 -0.00051 -0.00051 2.95366 D24 -0.01784 -0.00001 0.00000 -0.00052 -0.00052 -0.01835 D25 -0.58760 0.00000 0.00000 -0.00015 -0.00015 -0.58774 D26 2.72358 0.00001 0.00000 -0.00015 -0.00015 2.72343 D27 0.56207 -0.00001 0.00000 0.00009 0.00009 0.56216 D28 -1.54510 -0.00001 0.00000 0.00021 0.00021 -1.54488 D29 2.72200 -0.00001 0.00000 0.00006 0.00006 2.72206 D30 -2.96531 0.00002 0.00000 0.00043 0.00043 -2.96488 D31 1.21070 0.00001 0.00000 0.00055 0.00055 1.21126 D32 -0.80538 0.00001 0.00000 0.00040 0.00040 -0.80498 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97272 0.00001 0.00000 0.00000 0.00000 -2.97272 D35 2.97272 -0.00001 0.00000 0.00000 0.00000 2.97272 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 2.09110 0.00000 0.00000 -0.00004 -0.00004 2.09105 D39 -2.16123 0.00001 0.00000 0.00002 0.00002 -2.16121 D40 2.16122 -0.00001 0.00000 0.00000 0.00000 2.16121 D41 -2.03087 -0.00001 0.00000 -0.00005 -0.00005 -2.03092 D42 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D43 -2.09111 0.00000 0.00000 0.00006 0.00006 -2.09105 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D45 2.03085 0.00001 0.00000 0.00007 0.00007 2.03092 D46 0.00996 -0.00001 0.00000 -0.00071 -0.00071 0.00925 D47 -3.12333 -0.00001 0.00000 -0.00095 -0.00095 -3.12428 D48 -0.00996 0.00001 0.00000 0.00072 0.00072 -0.00925 D49 3.12333 0.00001 0.00000 0.00095 0.00095 3.12428 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002618 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.821891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276892 -1.357359 0.296777 2 6 0 -0.302675 -0.704125 -1.027692 3 6 0 -0.302664 0.704386 -1.027484 4 6 0 1.276913 1.357205 0.297180 5 6 0 0.818397 0.698374 1.435739 6 6 0 0.818386 -0.698860 1.435531 7 1 0 0.117728 -1.348728 -1.803743 8 1 0 0.320459 -1.254739 2.244516 9 1 0 1.127008 2.444260 0.192002 10 1 0 0.320478 1.254021 2.244889 11 1 0 1.126971 -2.444380 0.191277 12 1 0 0.117751 1.349211 -1.803343 13 6 0 2.375954 -0.761482 -0.514823 14 1 0 2.327744 -1.144186 -1.568896 15 1 0 3.350128 -1.129622 -0.086344 16 6 0 2.375965 0.761553 -0.514597 17 1 0 3.350145 1.129551 -0.086009 18 1 0 2.327761 1.144570 -1.568556 19 6 0 -1.493240 -1.139595 -0.246180 20 6 0 -1.493223 1.139643 -0.245844 21 8 0 -2.181652 -0.000039 0.214980 22 8 0 -1.976106 -2.219598 0.054185 23 8 0 -1.976073 2.219565 0.054838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162397 0.000000 3 C 2.915382 1.408511 0.000000 4 C 2.714563 2.915384 2.162400 0.000000 5 C 2.394471 3.048327 2.706340 1.393058 0.000000 6 C 1.393058 2.706339 3.048326 2.394471 1.397234 7 H 2.399149 1.092935 2.234857 3.616581 3.895614 8 H 2.172322 3.376213 3.864251 3.395463 2.171800 9 H 3.806014 3.666602 2.560912 1.102371 2.165695 10 H 3.395464 3.864251 3.376215 2.172322 1.100631 11 H 1.102371 2.560910 3.666601 3.806014 3.394232 12 H 3.616577 2.234857 1.092935 2.399149 3.377298 13 C 1.490536 2.727888 3.096221 2.521125 2.891688 14 H 2.151852 2.721334 3.260274 3.292938 3.834187 15 H 2.120602 3.796071 4.194308 3.260309 3.473899 16 C 2.521125 3.096222 2.727888 1.490536 2.496762 17 H 3.260310 4.194309 3.796071 2.120601 2.985193 18 H 3.292937 3.260276 2.721334 2.151852 3.391616 19 C 2.831229 1.489241 2.329844 3.768687 3.398624 20 C 3.768686 2.329844 1.489241 2.831230 2.892408 21 O 3.716253 2.360196 2.360196 3.716254 3.313355 22 O 3.374064 2.503495 3.538375 4.840940 4.269953 23 O 4.840940 3.538375 2.503495 3.374065 3.468424 6 7 8 9 10 6 C 0.000000 7 H 3.377299 0.000000 8 H 1.100631 4.054421 0.000000 9 H 3.394232 4.403226 4.306498 0.000000 10 H 2.171800 4.817346 2.508760 2.506292 0.000000 11 H 2.165695 2.489805 2.506292 4.888640 4.306498 12 H 3.895612 2.697939 4.817345 2.489806 4.054422 13 C 2.496762 2.665662 3.475962 3.512300 3.987887 14 H 3.391616 2.231851 4.310861 4.173664 4.932085 15 H 2.985193 3.666861 3.824586 4.218100 4.505017 16 C 2.891688 3.348853 3.987887 2.211488 3.475962 17 H 3.473899 4.420519 4.505018 2.597708 3.824586 18 H 3.834186 3.340073 4.932085 2.496110 4.310861 19 C 2.892406 2.250546 3.083233 4.461134 3.901845 20 C 3.398625 3.348761 3.901846 2.959619 3.083236 21 O 3.313355 3.343854 3.457433 4.113679 3.457434 22 O 3.468422 2.931630 3.317034 5.603560 4.705264 23 O 4.269955 4.535531 4.705267 3.114228 3.317038 11 12 13 14 15 11 H 0.000000 12 H 4.403223 0.000000 13 C 2.211488 3.348849 0.000000 14 H 2.496111 3.340069 1.122433 0.000000 15 H 2.597708 4.420516 1.126116 1.800956 0.000000 16 C 3.512300 2.665659 1.523035 2.178465 2.170009 17 H 4.218100 3.666859 2.170008 2.900713 2.259173 18 H 4.173664 2.231848 2.178465 2.288755 2.900713 19 C 2.959618 3.348762 3.896896 4.043454 4.846015 20 C 4.461134 2.250546 4.319393 4.643934 5.350986 21 O 4.113679 3.343854 4.678053 4.982563 5.653967 22 O 3.114227 4.535532 4.624964 4.723773 5.438434 23 O 5.603560 2.931630 5.305779 5.698611 6.293283 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122433 1.800956 0.000000 19 C 4.319393 5.350987 4.643935 0.000000 20 C 3.896896 4.846015 4.043452 2.279239 0.000000 21 O 4.678053 5.653967 4.982563 1.408960 1.408960 22 O 5.305780 6.293282 5.698612 1.220568 3.407007 23 O 4.624964 5.438435 4.723771 3.407007 1.220568 21 22 23 21 O 0.000000 22 O 2.234849 0.000000 23 O 2.234849 4.439163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303595 -1.357282 0.296916 2 6 0 -0.277342 -0.704255 -1.026020 3 6 0 -0.277341 0.704256 -1.026020 4 6 0 1.303596 1.357281 0.296919 5 6 0 0.846257 0.698616 1.436047 6 6 0 0.846257 -0.698618 1.436045 7 1 0 0.142267 -1.348969 -1.802409 8 1 0 0.349168 -1.254382 2.245624 9 1 0 1.153574 2.444320 0.191736 10 1 0 0.349169 1.254378 2.245627 11 1 0 1.153573 -2.444320 0.191731 12 1 0 0.142270 1.348970 -1.802407 13 6 0 2.401814 -0.761517 -0.515904 14 1 0 2.352521 -1.144376 -1.569870 15 1 0 3.376433 -1.129587 -0.088375 16 6 0 2.401815 0.761518 -0.515903 17 1 0 3.376433 1.129586 -0.088373 18 1 0 2.352521 1.144379 -1.569868 19 6 0 -1.467097 -1.139619 -0.243218 20 6 0 -1.467097 1.139620 -0.243218 21 8 0 -2.155042 0.000000 0.218484 22 8 0 -1.949645 -2.219581 0.057804 23 8 0 -1.949645 2.219582 0.057803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578071 0.8580136 0.6508940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6152812422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047916165E-01 A.U. after 12 cycles Convg = 0.4124D-08 -V/T = 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004088 0.000008131 0.000009620 2 6 -0.000001872 0.000020192 -0.000001292 3 6 -0.000001885 -0.000020187 -0.000001209 4 6 0.000003937 -0.000008158 0.000009512 5 6 0.000002744 0.000012418 -0.000007395 6 6 0.000002737 -0.000012440 -0.000007452 7 1 -0.000005461 0.000004575 -0.000000719 8 1 0.000000799 -0.000000259 0.000000804 9 1 -0.000003314 -0.000004851 -0.000000997 10 1 0.000000791 0.000000256 0.000000800 11 1 -0.000003320 0.000004886 -0.000001023 12 1 -0.000005507 -0.000004560 -0.000000815 13 6 -0.000007977 0.000044437 0.000000281 14 1 0.000001989 0.000002627 0.000003377 15 1 -0.000003487 0.000001604 -0.000000543 16 6 -0.000007827 -0.000044470 0.000000281 17 1 -0.000003484 -0.000001611 -0.000000565 18 1 0.000001998 -0.000002611 0.000003345 19 6 0.000013972 0.000005274 -0.000005122 20 6 0.000013963 -0.000005256 -0.000005039 21 8 -0.000001168 0.000000013 -0.000000571 22 8 -0.000000868 0.000003088 0.000002367 23 8 -0.000000850 -0.000003098 0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044470 RMS 0.000009681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049575 RMS 0.000005840 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 Eigenvalues --- -0.03670 0.00118 0.00357 0.00533 0.00641 Eigenvalues --- 0.00800 0.00819 0.00932 0.01079 0.01218 Eigenvalues --- 0.01465 0.01508 0.01773 0.01894 0.02528 Eigenvalues --- 0.02568 0.02932 0.03228 0.03713 0.04199 Eigenvalues --- 0.04255 0.04710 0.05243 0.07099 0.07168 Eigenvalues --- 0.07770 0.07930 0.08481 0.08516 0.09421 Eigenvalues --- 0.09739 0.11280 0.11335 0.12371 0.13430 Eigenvalues --- 0.16043 0.16479 0.17177 0.21807 0.27840 Eigenvalues --- 0.29832 0.30854 0.32477 0.34861 0.35773 Eigenvalues --- 0.37413 0.37460 0.37845 0.38276 0.39899 Eigenvalues --- 0.39928 0.40293 0.40936 0.41835 0.41937 Eigenvalues --- 0.43557 0.44976 0.54229 0.59571 0.64723 Eigenvalues --- 0.70747 1.32085 1.321141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36339 0.36332 0.21944 0.21941 0.20119 D13 D17 D21 D18 D22 1 -0.20117 -0.17190 0.17189 -0.16546 0.16544 RFO step: Lambda0=5.545153260D-10 Lambda=-2.37968099D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009970 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 4.08634 0.00000 0.00000 0.00002 0.00002 4.08636 R2 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R3 4.53373 0.00000 0.00000 0.00030 0.00030 4.53403 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R6 5.35025 0.00000 0.00000 -0.00035 -0.00035 5.34989 R7 2.66170 -0.00003 0.00000 -0.00004 -0.00004 2.66166 R8 5.11424 0.00000 0.00000 0.00025 0.00025 5.11449 R9 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R10 4.83942 0.00000 0.00000 -0.00013 -0.00013 4.83928 R11 5.15496 0.00000 0.00000 -0.00019 -0.00019 5.15477 R12 5.14258 0.00000 0.00000 -0.00024 -0.00024 5.14234 R13 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R14 4.08634 0.00000 0.00000 0.00002 0.00002 4.08636 R15 5.11424 0.00000 0.00000 0.00025 0.00025 5.11449 R16 4.83942 0.00000 0.00000 -0.00014 -0.00014 4.83929 R17 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R18 5.15496 0.00000 0.00000 -0.00019 -0.00019 5.15477 R19 5.14258 0.00000 0.00000 -0.00024 -0.00024 5.14233 R20 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R21 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R22 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R23 4.53374 0.00000 0.00000 0.00030 0.00030 4.53403 R24 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R25 5.35025 0.00000 0.00000 -0.00035 -0.00035 5.34990 R26 2.64039 0.00000 0.00000 0.00002 0.00002 2.64041 R27 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R28 5.46586 0.00000 0.00000 -0.00016 -0.00016 5.46569 R29 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R30 5.46586 0.00000 0.00000 -0.00016 -0.00016 5.46569 R31 5.03737 0.00000 0.00000 0.00010 0.00010 5.03747 R32 5.59287 0.00000 0.00000 -0.00047 -0.00047 5.59240 R33 5.59287 0.00000 0.00000 -0.00047 -0.00047 5.59240 R34 5.03737 0.00000 0.00000 0.00010 0.00010 5.03747 R35 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R36 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R37 2.87812 -0.00005 0.00000 -0.00016 -0.00016 2.87796 R38 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R39 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R40 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R41 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R42 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R43 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A2 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A3 2.02904 0.00000 0.00000 0.00002 0.00002 2.02906 A4 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A5 1.86747 0.00000 0.00000 0.00001 0.00001 1.86747 A6 2.10327 0.00000 0.00000 0.00001 0.00001 2.10328 A7 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A8 1.86747 0.00000 0.00000 0.00001 0.00001 1.86747 A9 2.10327 0.00000 0.00000 0.00001 0.00001 2.10328 A10 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A11 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A12 2.02904 0.00000 0.00000 0.00002 0.00002 2.02906 A13 2.06328 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A14 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A15 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A16 2.06328 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A17 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A18 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A19 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A20 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98200 A22 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85770 A23 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A24 1.90376 0.00000 0.00000 0.00001 0.00001 1.90378 A25 1.98198 0.00000 0.00000 0.00001 0.00001 1.98200 A26 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A27 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A28 1.90376 0.00000 0.00000 0.00001 0.00001 1.90378 A29 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A30 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85770 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A33 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A34 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A35 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A36 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A37 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88433 D1 -2.95366 0.00000 0.00000 0.00008 0.00008 -2.95358 D2 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D3 0.58774 0.00000 0.00000 0.00002 0.00002 0.58777 D4 -2.72343 0.00000 0.00000 0.00004 0.00004 -2.72339 D5 -2.72206 0.00000 0.00000 -0.00008 -0.00008 -2.72214 D6 1.54488 0.00000 0.00000 -0.00003 -0.00003 1.54485 D7 -0.56216 0.00000 0.00000 -0.00003 -0.00003 -0.56220 D8 0.80498 0.00000 0.00000 -0.00013 -0.00013 0.80485 D9 -1.21126 0.00000 0.00000 -0.00009 -0.00009 -1.21134 D10 2.96488 0.00000 0.00000 -0.00009 -0.00009 2.96479 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.64823 0.00000 0.00000 0.00000 0.00000 2.64823 D13 -2.64824 0.00000 0.00000 0.00000 0.00000 -2.64823 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00569 0.00000 0.00000 0.00005 0.00005 -0.00563 D16 3.12571 0.00000 0.00000 0.00008 0.00008 3.12580 D17 -2.68737 0.00000 0.00000 0.00006 0.00006 -2.68731 D18 0.44403 0.00000 0.00000 0.00009 0.00009 0.44412 D19 0.00569 0.00000 0.00000 -0.00005 -0.00005 0.00563 D20 -3.12571 0.00000 0.00000 -0.00008 -0.00008 -3.12580 D21 2.68737 0.00000 0.00000 -0.00006 -0.00006 2.68731 D22 -0.44403 0.00000 0.00000 -0.00009 -0.00009 -0.44412 D23 2.95366 0.00000 0.00000 -0.00008 -0.00008 2.95358 D24 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845 D25 -0.58774 0.00000 0.00000 -0.00002 -0.00002 -0.58777 D26 2.72343 0.00000 0.00000 -0.00004 -0.00004 2.72339 D27 0.56216 0.00000 0.00000 0.00003 0.00003 0.56220 D28 -1.54488 0.00000 0.00000 0.00003 0.00003 -1.54485 D29 2.72206 0.00000 0.00000 0.00008 0.00008 2.72214 D30 -2.96488 0.00000 0.00000 0.00009 0.00009 -2.96480 D31 1.21126 0.00000 0.00000 0.00008 0.00008 1.21134 D32 -0.80498 0.00000 0.00000 0.00013 0.00013 -0.80485 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97272 0.00000 0.00000 -0.00002 -0.00002 -2.97274 D35 2.97272 0.00000 0.00000 0.00002 0.00002 2.97274 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D39 -2.16121 0.00000 0.00000 -0.00004 -0.00004 -2.16125 D40 2.16121 0.00000 0.00000 0.00004 0.00004 2.16126 D41 -2.03092 0.00000 0.00000 0.00002 0.00002 -2.03090 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.09105 0.00000 0.00000 0.00003 0.00003 -2.09103 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03090 D46 0.00925 0.00000 0.00000 -0.00008 -0.00008 0.00916 D47 -3.12428 0.00000 0.00000 -0.00011 -0.00011 -3.12439 D48 -0.00925 0.00000 0.00000 0.00008 0.00008 -0.00916 D49 3.12428 0.00000 0.00000 0.00011 0.00011 3.12439 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.162116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3991 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1024 -DE/DX = 0.0 ! ! R5 R(1,13) 1.4905 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8312 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R8 R(2,6) 2.7063 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R10 R(2,11) 2.5609 -DE/DX = 0.0 ! ! R11 R(2,13) 2.7279 -DE/DX = 0.0 ! ! R12 R(2,14) 2.7213 -DE/DX = 0.0 ! ! R13 R(2,19) 1.4892 -DE/DX = 0.0 ! ! R14 R(3,4) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,5) 2.7063 -DE/DX = 0.0 ! ! R16 R(3,9) 2.5609 -DE/DX = 0.0 ! ! R17 R(3,12) 1.0929 -DE/DX = 0.0 ! ! R18 R(3,16) 2.7279 -DE/DX = 0.0 ! ! R19 R(3,18) 2.7213 -DE/DX = 0.0 ! ! R20 R(3,20) 1.4892 -DE/DX = 0.0 ! ! R21 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R22 R(4,9) 1.1024 -DE/DX = 0.0 ! ! R23 R(4,12) 2.3991 -DE/DX = 0.0 ! ! R24 R(4,16) 1.4905 -DE/DX = 0.0 ! ! R25 R(4,20) 2.8312 -DE/DX = 0.0 ! ! R26 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R27 R(5,10) 1.1006 -DE/DX = 0.0 ! ! R28 R(5,20) 2.8924 -DE/DX = 0.0 ! ! R29 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R30 R(6,19) 2.8924 -DE/DX = 0.0 ! ! R31 R(7,13) 2.6657 -DE/DX = 0.0 ! ! R32 R(9,20) 2.9596 -DE/DX = 0.0 ! ! R33 R(11,19) 2.9596 -DE/DX = 0.0 ! ! R34 R(12,16) 2.6657 -DE/DX = 0.0 ! ! R35 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R36 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R37 R(13,16) 1.523 -DE/DX = 0.0 ! ! R38 R(16,17) 1.1261 -DE/DX = 0.0 ! ! R39 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R40 R(19,21) 1.409 -DE/DX = 0.0 ! ! R41 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R42 R(20,21) 1.409 -DE/DX = 0.0 ! ! R43 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(6,1,11) 119.9728 -DE/DX = 0.0 ! ! A2 A(6,1,13) 119.9221 -DE/DX = 0.0 ! ! A3 A(11,1,13) 116.2556 -DE/DX = 0.0 ! ! A4 A(3,2,7) 126.1494 -DE/DX = 0.0 ! ! A5 A(3,2,19) 106.9981 -DE/DX = 0.0 ! ! A6 A(7,2,19) 120.5087 -DE/DX = 0.0 ! ! A7 A(2,3,12) 126.1494 -DE/DX = 0.0 ! ! A8 A(2,3,20) 106.9981 -DE/DX = 0.0 ! ! A9 A(12,3,20) 120.5088 -DE/DX = 0.0 ! ! A10 A(5,4,9) 119.9728 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.9221 -DE/DX = 0.0 ! ! A12 A(9,4,16) 116.2556 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2174 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7306 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.328 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2174 -DE/DX = 0.0 ! ! A17 A(1,6,8) 120.7306 -DE/DX = 0.0 ! ! A18 A(5,6,8) 120.328 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.0819 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.4577 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.5593 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4401 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9438 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0776 -DE/DX = 0.0 ! ! A25 A(4,16,13) 113.5593 -DE/DX = 0.0 ! ! A26 A(4,16,17) 107.4577 -DE/DX = 0.0 ! ! A27 A(4,16,18) 110.0819 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.0776 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.9438 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4401 -DE/DX = 0.0 ! ! A31 A(2,19,21) 109.0181 -DE/DX = 0.0 ! ! A32 A(2,19,22) 134.7602 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.2195 -DE/DX = 0.0 ! ! A34 A(3,20,21) 109.0181 -DE/DX = 0.0 ! ! A35 A(3,20,23) 134.7602 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.2195 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9649 -DE/DX = 0.0 ! ! D1 D(11,1,6,5) -169.2324 -DE/DX = 0.0 ! ! D2 D(11,1,6,8) 1.0513 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 33.6753 -DE/DX = 0.0 ! ! D4 D(13,1,6,8) -156.0411 -DE/DX = 0.0 ! ! D5 D(6,1,13,14) -155.9628 -DE/DX = 0.0 ! ! D6 D(6,1,13,15) 88.5152 -DE/DX = 0.0 ! ! D7 D(6,1,13,16) -32.2096 -DE/DX = 0.0 ! ! D8 D(11,1,13,14) 46.122 -DE/DX = 0.0 ! ! D9 D(11,1,13,15) -69.3999 -DE/DX = 0.0 ! ! D10 D(11,1,13,16) 169.8752 -DE/DX = 0.0 ! ! D11 D(7,2,3,12) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,20) 151.7325 -DE/DX = 0.0 ! ! D13 D(19,2,3,12) -151.7327 -DE/DX = 0.0 ! ! D14 D(19,2,3,20) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,19,21) -0.3258 -DE/DX = 0.0 ! ! D16 D(3,2,19,22) 179.0903 -DE/DX = 0.0 ! ! D17 D(7,2,19,21) -153.9749 -DE/DX = 0.0 ! ! D18 D(7,2,19,22) 25.4411 -DE/DX = 0.0 ! ! D19 D(2,3,20,21) 0.3258 -DE/DX = 0.0 ! ! D20 D(2,3,20,23) -179.0902 -DE/DX = 0.0 ! ! D21 D(12,3,20,21) 153.9751 -DE/DX = 0.0 ! ! D22 D(12,3,20,23) -25.4409 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 169.2323 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -1.0514 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) -33.6752 -DE/DX = 0.0 ! ! D26 D(16,4,5,10) 156.0411 -DE/DX = 0.0 ! ! D27 D(5,4,16,13) 32.2096 -DE/DX = 0.0 ! ! D28 D(5,4,16,17) -88.5153 -DE/DX = 0.0 ! ! D29 D(5,4,16,18) 155.9628 -DE/DX = 0.0 ! ! D30 D(9,4,16,13) -169.8752 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 69.4 -DE/DX = 0.0 ! ! D32 D(9,4,16,18) -46.1219 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) -170.3242 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 170.3242 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D37 D(1,13,16,4) 0.0 -DE/DX = 0.0 ! ! D38 D(1,13,16,17) 119.8086 -DE/DX = 0.0 ! ! D39 D(1,13,16,18) -123.8284 -DE/DX = 0.0 ! ! D40 D(14,13,16,4) 123.8284 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -116.363 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 0.0 -DE/DX = 0.0 ! ! D43 D(15,13,16,4) -119.8085 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) 0.0 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 116.3631 -DE/DX = 0.0 ! ! D46 D(2,19,21,20) 0.5298 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -179.0079 -DE/DX = 0.0 ! ! D48 D(3,20,21,19) -0.5299 -DE/DX = 0.0 ! ! D49 D(23,20,21,19) 179.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276892 -1.357359 0.296777 2 6 0 -0.302675 -0.704125 -1.027692 3 6 0 -0.302664 0.704386 -1.027484 4 6 0 1.276913 1.357205 0.297180 5 6 0 0.818397 0.698374 1.435739 6 6 0 0.818386 -0.698860 1.435531 7 1 0 0.117728 -1.348728 -1.803743 8 1 0 0.320459 -1.254739 2.244516 9 1 0 1.127008 2.444260 0.192002 10 1 0 0.320478 1.254021 2.244889 11 1 0 1.126971 -2.444380 0.191277 12 1 0 0.117751 1.349211 -1.803343 13 6 0 2.375954 -0.761482 -0.514823 14 1 0 2.327744 -1.144186 -1.568896 15 1 0 3.350128 -1.129622 -0.086344 16 6 0 2.375965 0.761553 -0.514597 17 1 0 3.350145 1.129551 -0.086009 18 1 0 2.327761 1.144570 -1.568556 19 6 0 -1.493240 -1.139595 -0.246180 20 6 0 -1.493223 1.139643 -0.245844 21 8 0 -2.181652 -0.000039 0.214980 22 8 0 -1.976106 -2.219598 0.054185 23 8 0 -1.976073 2.219565 0.054838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162397 0.000000 3 C 2.915382 1.408511 0.000000 4 C 2.714563 2.915384 2.162400 0.000000 5 C 2.394471 3.048327 2.706340 1.393058 0.000000 6 C 1.393058 2.706339 3.048326 2.394471 1.397234 7 H 2.399149 1.092935 2.234857 3.616581 3.895614 8 H 2.172322 3.376213 3.864251 3.395463 2.171800 9 H 3.806014 3.666602 2.560912 1.102371 2.165695 10 H 3.395464 3.864251 3.376215 2.172322 1.100631 11 H 1.102371 2.560910 3.666601 3.806014 3.394232 12 H 3.616577 2.234857 1.092935 2.399149 3.377298 13 C 1.490536 2.727888 3.096221 2.521125 2.891688 14 H 2.151852 2.721334 3.260274 3.292938 3.834187 15 H 2.120602 3.796071 4.194308 3.260309 3.473899 16 C 2.521125 3.096222 2.727888 1.490536 2.496762 17 H 3.260310 4.194309 3.796071 2.120601 2.985193 18 H 3.292937 3.260276 2.721334 2.151852 3.391616 19 C 2.831229 1.489241 2.329844 3.768687 3.398624 20 C 3.768686 2.329844 1.489241 2.831230 2.892408 21 O 3.716253 2.360196 2.360196 3.716254 3.313355 22 O 3.374064 2.503495 3.538375 4.840940 4.269953 23 O 4.840940 3.538375 2.503495 3.374065 3.468424 6 7 8 9 10 6 C 0.000000 7 H 3.377299 0.000000 8 H 1.100631 4.054421 0.000000 9 H 3.394232 4.403226 4.306498 0.000000 10 H 2.171800 4.817346 2.508760 2.506292 0.000000 11 H 2.165695 2.489805 2.506292 4.888640 4.306498 12 H 3.895612 2.697939 4.817345 2.489806 4.054422 13 C 2.496762 2.665662 3.475962 3.512300 3.987887 14 H 3.391616 2.231851 4.310861 4.173664 4.932085 15 H 2.985193 3.666861 3.824586 4.218100 4.505017 16 C 2.891688 3.348853 3.987887 2.211488 3.475962 17 H 3.473899 4.420519 4.505018 2.597708 3.824586 18 H 3.834186 3.340073 4.932085 2.496110 4.310861 19 C 2.892406 2.250546 3.083233 4.461134 3.901845 20 C 3.398625 3.348761 3.901846 2.959619 3.083236 21 O 3.313355 3.343854 3.457433 4.113679 3.457434 22 O 3.468422 2.931630 3.317034 5.603560 4.705264 23 O 4.269955 4.535531 4.705267 3.114228 3.317038 11 12 13 14 15 11 H 0.000000 12 H 4.403223 0.000000 13 C 2.211488 3.348849 0.000000 14 H 2.496111 3.340069 1.122433 0.000000 15 H 2.597708 4.420516 1.126116 1.800956 0.000000 16 C 3.512300 2.665659 1.523035 2.178465 2.170009 17 H 4.218100 3.666859 2.170008 2.900713 2.259173 18 H 4.173664 2.231848 2.178465 2.288755 2.900713 19 C 2.959618 3.348762 3.896896 4.043454 4.846015 20 C 4.461134 2.250546 4.319393 4.643934 5.350986 21 O 4.113679 3.343854 4.678053 4.982563 5.653967 22 O 3.114227 4.535532 4.624964 4.723773 5.438434 23 O 5.603560 2.931630 5.305779 5.698611 6.293283 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122433 1.800956 0.000000 19 C 4.319393 5.350987 4.643935 0.000000 20 C 3.896896 4.846015 4.043452 2.279239 0.000000 21 O 4.678053 5.653967 4.982563 1.408960 1.408960 22 O 5.305780 6.293282 5.698612 1.220568 3.407007 23 O 4.624964 5.438435 4.723771 3.407007 1.220568 21 22 23 21 O 0.000000 22 O 2.234849 0.000000 23 O 2.234849 4.439163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303595 -1.357282 0.296916 2 6 0 -0.277342 -0.704255 -1.026020 3 6 0 -0.277341 0.704256 -1.026020 4 6 0 1.303596 1.357281 0.296919 5 6 0 0.846257 0.698616 1.436047 6 6 0 0.846257 -0.698618 1.436045 7 1 0 0.142267 -1.348969 -1.802409 8 1 0 0.349168 -1.254382 2.245624 9 1 0 1.153574 2.444320 0.191736 10 1 0 0.349169 1.254378 2.245627 11 1 0 1.153573 -2.444320 0.191731 12 1 0 0.142270 1.348970 -1.802407 13 6 0 2.401814 -0.761517 -0.515904 14 1 0 2.352521 -1.144376 -1.569870 15 1 0 3.376433 -1.129587 -0.088375 16 6 0 2.401815 0.761518 -0.515903 17 1 0 3.376433 1.129586 -0.088373 18 1 0 2.352521 1.144379 -1.569868 19 6 0 -1.467097 -1.139619 -0.243218 20 6 0 -1.467097 1.139620 -0.243218 21 8 0 -2.155042 0.000000 0.218484 22 8 0 -1.949645 -2.219581 0.057804 23 8 0 -1.949645 2.219582 0.057803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578071 0.8580136 0.6508940 ********************************************************************** 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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206903 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083409 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847292 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847292 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140045 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900618 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140045 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.678880 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken atomic charges: 1 1 C -0.083409 2 C -0.206901 3 C -0.206903 4 C -0.083409 5 C -0.150355 6 C -0.150355 7 H 0.173268 8 H 0.152708 9 H 0.138720 10 H 0.152708 11 H 0.138720 12 H 0.173268 13 C -0.140045 14 H 0.090103 15 H 0.099382 16 C -0.140045 17 H 0.099382 18 H 0.090103 19 C 0.321120 20 C 0.321120 21 O -0.258664 22 O -0.265260 23 O -0.265260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055311 2 C -0.033634 3 C -0.033635 4 C 0.055312 5 C 0.002354 6 C 0.002354 13 C 0.049440 16 C 0.049440 19 C 0.321120 20 C 0.321120 21 O -0.258664 22 O -0.265260 23 O -0.265260 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8576 Y= 0.0000 Z= -1.9275 Tot= 6.1666 N-N= 4.686152812422D+02 E-N=-7.403460466314D+02 KE=-1.462051492391D+02 1|1|UNPC-CH-135-47|FTS|RAM1|ZDO|C10H10O3|MLC107|12-Nov-2009|0||# opt=( calcfc,ts) freq ram1 geom=connectivity||4_ts_endo_opt||0,1|C,1.2768922 292,-1.35735851,0.2967766497|C,-0.3026748762,-0.7041252578,-1.02769150 7|C,-0.3026641208,0.7043857177,-1.0274837196|C,1.2769134342,1.35720454 24,0.2971802589|C,0.8183965199,0.6983743999,1.4357388657|C,0.818385842 6,-0.6988595711,1.4355313085|H,0.1177284468,-1.3487279812,-1.803742714 1|H,0.32045871,-1.2547391902,2.2445158898|H,1.1270079988,2.4442595447, 0.1920021969|H,0.3204778879,1.2540212503,2.2448885767|H,1.1269712954,- 2.444380265,0.1912768349|H,0.1177513059,1.3492114271,-1.803342881|C,2. 3759536114,-0.7614824281,-0.5148233445|H,2.3277438289,-1.1441855644,-1 .5688959618|H,3.3501279312,-1.1296222555,-0.0863439144|C,2.3759650791, 0.7615527299,-0.5145971798|H,3.350145177,1.1295505441,-0.0860087688|H, 2.3277607447,1.1445695775,-1.5685560407|C,-1.493240018,-1.1395952577,- 0.2461798182|C,-1.4932228527,1.1396434175,-0.2458444178|O,-2.181652073 5,-0.0000386636,0.2149804524|O,-1.9761060206,-2.2195982281,0.054185019 8|O,-1.9760730812,2.2195650217,0.0548382144||Version=IA32W-G09RevA.02| State=1-A|HF=-0.0515048|RMSD=4.124e-009|RMSF=9.681e-006|Dipole=2.30532 79,0.0000936,-0.7559619|PG=C01 [X(C10H10O3)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 19:25:25 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; ------------- 4_ts_endo_opt ------------- Redundant internal coordinates taken from checkpoint file: F:\physical comp\4_ts_endo_opt.chk Charge = 0 Multiplicity = 1 C,0,1.2768922292,-1.35735851,0.2967766497 C,0,-0.3026748762,-0.7041252578,-1.027691507 C,0,-0.3026641208,0.7043857177,-1.0274837196 C,0,1.2769134342,1.3572045424,0.2971802589 C,0,0.8183965199,0.6983743999,1.4357388657 C,0,0.8183858426,-0.6988595711,1.4355313085 H,0,0.1177284468,-1.3487279812,-1.8037427141 H,0,0.32045871,-1.2547391902,2.2445158898 H,0,1.1270079988,2.4442595447,0.1920021969 H,0,0.3204778879,1.2540212503,2.2448885767 H,0,1.1269712954,-2.444380265,0.1912768349 H,0,0.1177513059,1.3492114271,-1.803342881 C,0,2.3759536114,-0.7614824281,-0.5148233445 H,0,2.3277438289,-1.1441855644,-1.5688959618 H,0,3.3501279312,-1.1296222555,-0.0863439144 C,0,2.3759650791,0.7615527299,-0.5145971798 H,0,3.350145177,1.1295505441,-0.0860087688 H,0,2.3277607447,1.1445695775,-1.5685560407 C,0,-1.493240018,-1.1395952577,-0.2461798182 C,0,-1.4932228527,1.1396434175,-0.2458444178 O,0,-2.1816520735,-0.0000386636,0.2149804524 O,0,-1.9761060206,-2.2195982281,0.0541850198 O,0,-1.9760730812,2.2195650217,0.0548382144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3991 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.8312 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.7063 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.5609 calculate D2E/DX2 analytically ! ! R11 R(2,13) 2.7279 calculate D2E/DX2 analytically ! ! R12 R(2,14) 2.7213 calculate D2E/DX2 analytically ! ! R13 R(2,19) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(3,4) 2.1624 calculate D2E/DX2 analytically ! ! R15 R(3,5) 2.7063 calculate D2E/DX2 analytically ! ! R16 R(3,9) 2.5609 calculate D2E/DX2 analytically ! ! R17 R(3,12) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(3,16) 2.7279 calculate D2E/DX2 analytically ! ! R19 R(3,18) 2.7213 calculate D2E/DX2 analytically ! ! R20 R(3,20) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R22 R(4,9) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(4,12) 2.3991 calculate D2E/DX2 analytically ! ! R24 R(4,16) 1.4905 calculate D2E/DX2 analytically ! ! R25 R(4,20) 2.8312 calculate D2E/DX2 analytically ! ! R26 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R27 R(5,10) 1.1006 calculate D2E/DX2 analytically ! ! R28 R(5,20) 2.8924 calculate D2E/DX2 analytically ! ! R29 R(6,8) 1.1006 calculate D2E/DX2 analytically ! ! R30 R(6,19) 2.8924 calculate D2E/DX2 analytically ! ! R31 R(7,13) 2.6657 calculate D2E/DX2 analytically ! ! R32 R(9,20) 2.9596 calculate D2E/DX2 analytically ! ! R33 R(11,19) 2.9596 calculate D2E/DX2 analytically ! ! R34 R(12,16) 2.6657 calculate D2E/DX2 analytically ! ! R35 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R36 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R37 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.1261 calculate D2E/DX2 analytically ! ! R39 R(16,18) 1.1224 calculate D2E/DX2 analytically ! ! R40 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R41 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(6,1,11) 119.9728 calculate D2E/DX2 analytically ! ! A2 A(6,1,13) 119.9221 calculate D2E/DX2 analytically ! ! A3 A(11,1,13) 116.2556 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 126.1494 calculate D2E/DX2 analytically ! ! A5 A(3,2,19) 106.9981 calculate D2E/DX2 analytically ! ! A6 A(7,2,19) 120.5087 calculate D2E/DX2 analytically ! ! A7 A(2,3,12) 126.1494 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 106.9981 calculate D2E/DX2 analytically ! ! A9 A(12,3,20) 120.5088 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 119.9728 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 119.9221 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 116.2556 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.2174 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.7306 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.328 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.2174 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 120.7306 calculate D2E/DX2 analytically ! ! A18 A(5,6,8) 120.328 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 110.0819 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 107.4577 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 113.5593 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.4401 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.9438 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0776 calculate D2E/DX2 analytically ! ! A25 A(4,16,13) 113.5593 calculate D2E/DX2 analytically ! ! A26 A(4,16,17) 107.4577 calculate D2E/DX2 analytically ! ! A27 A(4,16,18) 110.0819 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.0776 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.9438 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.4401 calculate D2E/DX2 analytically ! ! A31 A(2,19,21) 109.0181 calculate D2E/DX2 analytically ! ! A32 A(2,19,22) 134.7602 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 116.2195 calculate D2E/DX2 analytically ! ! A34 A(3,20,21) 109.0181 calculate D2E/DX2 analytically ! ! A35 A(3,20,23) 134.7602 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 116.2195 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9649 calculate D2E/DX2 analytically ! ! D1 D(11,1,6,5) -169.2324 calculate D2E/DX2 analytically ! ! D2 D(11,1,6,8) 1.0513 calculate D2E/DX2 analytically ! ! D3 D(13,1,6,5) 33.6753 calculate D2E/DX2 analytically ! ! D4 D(13,1,6,8) -156.0411 calculate D2E/DX2 analytically ! ! D5 D(6,1,13,14) -155.9628 calculate D2E/DX2 analytically ! ! D6 D(6,1,13,15) 88.5152 calculate D2E/DX2 analytically ! ! D7 D(6,1,13,16) -32.2096 calculate D2E/DX2 analytically ! ! D8 D(11,1,13,14) 46.122 calculate D2E/DX2 analytically ! ! D9 D(11,1,13,15) -69.3999 calculate D2E/DX2 analytically ! ! D10 D(11,1,13,16) 169.8752 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,12) -0.0002 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,20) 151.7325 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,12) -151.7327 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,20) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,19,21) -0.3258 calculate D2E/DX2 analytically ! ! D16 D(3,2,19,22) 179.0903 calculate D2E/DX2 analytically ! ! D17 D(7,2,19,21) -153.9749 calculate D2E/DX2 analytically ! ! D18 D(7,2,19,22) 25.4411 calculate D2E/DX2 analytically ! ! D19 D(2,3,20,21) 0.3258 calculate D2E/DX2 analytically ! ! D20 D(2,3,20,23) -179.0902 calculate D2E/DX2 analytically ! ! D21 D(12,3,20,21) 153.9751 calculate D2E/DX2 analytically ! ! D22 D(12,3,20,23) -25.4409 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 169.2323 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -1.0514 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,6) -33.6752 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,10) 156.0411 calculate D2E/DX2 analytically ! ! D27 D(5,4,16,13) 32.2096 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,17) -88.5153 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,18) 155.9628 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,13) -169.8752 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) 69.4 calculate D2E/DX2 analytically ! ! D32 D(9,4,16,18) -46.1219 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,8) -170.3242 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 170.3242 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,13,16,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,13,16,17) 119.8086 calculate D2E/DX2 analytically ! ! D39 D(1,13,16,18) -123.8284 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,4) 123.8284 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -116.363 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,4) -119.8085 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 116.3631 calculate D2E/DX2 analytically ! ! D46 D(2,19,21,20) 0.5298 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) -179.0079 calculate D2E/DX2 analytically ! ! D48 D(3,20,21,19) -0.5299 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) 179.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276892 -1.357359 0.296777 2 6 0 -0.302675 -0.704125 -1.027692 3 6 0 -0.302664 0.704386 -1.027484 4 6 0 1.276913 1.357205 0.297180 5 6 0 0.818397 0.698374 1.435739 6 6 0 0.818386 -0.698860 1.435531 7 1 0 0.117728 -1.348728 -1.803743 8 1 0 0.320459 -1.254739 2.244516 9 1 0 1.127008 2.444260 0.192002 10 1 0 0.320478 1.254021 2.244889 11 1 0 1.126971 -2.444380 0.191277 12 1 0 0.117751 1.349211 -1.803343 13 6 0 2.375954 -0.761482 -0.514823 14 1 0 2.327744 -1.144186 -1.568896 15 1 0 3.350128 -1.129622 -0.086344 16 6 0 2.375965 0.761553 -0.514597 17 1 0 3.350145 1.129551 -0.086009 18 1 0 2.327761 1.144570 -1.568556 19 6 0 -1.493240 -1.139595 -0.246180 20 6 0 -1.493223 1.139643 -0.245844 21 8 0 -2.181652 -0.000039 0.214980 22 8 0 -1.976106 -2.219598 0.054185 23 8 0 -1.976073 2.219565 0.054838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162397 0.000000 3 C 2.915382 1.408511 0.000000 4 C 2.714563 2.915384 2.162400 0.000000 5 C 2.394471 3.048327 2.706340 1.393058 0.000000 6 C 1.393058 2.706339 3.048326 2.394471 1.397234 7 H 2.399149 1.092935 2.234857 3.616581 3.895614 8 H 2.172322 3.376213 3.864251 3.395463 2.171800 9 H 3.806014 3.666602 2.560912 1.102371 2.165695 10 H 3.395464 3.864251 3.376215 2.172322 1.100631 11 H 1.102371 2.560910 3.666601 3.806014 3.394232 12 H 3.616577 2.234857 1.092935 2.399149 3.377298 13 C 1.490536 2.727888 3.096221 2.521125 2.891688 14 H 2.151852 2.721334 3.260274 3.292938 3.834187 15 H 2.120602 3.796071 4.194308 3.260309 3.473899 16 C 2.521125 3.096222 2.727888 1.490536 2.496762 17 H 3.260310 4.194309 3.796071 2.120601 2.985193 18 H 3.292937 3.260276 2.721334 2.151852 3.391616 19 C 2.831229 1.489241 2.329844 3.768687 3.398624 20 C 3.768686 2.329844 1.489241 2.831230 2.892408 21 O 3.716253 2.360196 2.360196 3.716254 3.313355 22 O 3.374064 2.503495 3.538375 4.840940 4.269953 23 O 4.840940 3.538375 2.503495 3.374065 3.468424 6 7 8 9 10 6 C 0.000000 7 H 3.377299 0.000000 8 H 1.100631 4.054421 0.000000 9 H 3.394232 4.403226 4.306498 0.000000 10 H 2.171800 4.817346 2.508760 2.506292 0.000000 11 H 2.165695 2.489805 2.506292 4.888640 4.306498 12 H 3.895612 2.697939 4.817345 2.489806 4.054422 13 C 2.496762 2.665662 3.475962 3.512300 3.987887 14 H 3.391616 2.231851 4.310861 4.173664 4.932085 15 H 2.985193 3.666861 3.824586 4.218100 4.505017 16 C 2.891688 3.348853 3.987887 2.211488 3.475962 17 H 3.473899 4.420519 4.505018 2.597708 3.824586 18 H 3.834186 3.340073 4.932085 2.496110 4.310861 19 C 2.892406 2.250546 3.083233 4.461134 3.901845 20 C 3.398625 3.348761 3.901846 2.959619 3.083236 21 O 3.313355 3.343854 3.457433 4.113679 3.457434 22 O 3.468422 2.931630 3.317034 5.603560 4.705264 23 O 4.269955 4.535531 4.705267 3.114228 3.317038 11 12 13 14 15 11 H 0.000000 12 H 4.403223 0.000000 13 C 2.211488 3.348849 0.000000 14 H 2.496111 3.340069 1.122433 0.000000 15 H 2.597708 4.420516 1.126116 1.800956 0.000000 16 C 3.512300 2.665659 1.523035 2.178465 2.170009 17 H 4.218100 3.666859 2.170008 2.900713 2.259173 18 H 4.173664 2.231848 2.178465 2.288755 2.900713 19 C 2.959618 3.348762 3.896896 4.043454 4.846015 20 C 4.461134 2.250546 4.319393 4.643934 5.350986 21 O 4.113679 3.343854 4.678053 4.982563 5.653967 22 O 3.114227 4.535532 4.624964 4.723773 5.438434 23 O 5.603560 2.931630 5.305779 5.698611 6.293283 16 17 18 19 20 16 C 0.000000 17 H 1.126116 0.000000 18 H 1.122433 1.800956 0.000000 19 C 4.319393 5.350987 4.643935 0.000000 20 C 3.896896 4.846015 4.043452 2.279239 0.000000 21 O 4.678053 5.653967 4.982563 1.408960 1.408960 22 O 5.305780 6.293282 5.698612 1.220568 3.407007 23 O 4.624964 5.438435 4.723771 3.407007 1.220568 21 22 23 21 O 0.000000 22 O 2.234849 0.000000 23 O 2.234849 4.439163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303595 -1.357282 0.296916 2 6 0 -0.277342 -0.704255 -1.026020 3 6 0 -0.277341 0.704256 -1.026020 4 6 0 1.303596 1.357281 0.296919 5 6 0 0.846257 0.698616 1.436047 6 6 0 0.846257 -0.698618 1.436045 7 1 0 0.142267 -1.348969 -1.802409 8 1 0 0.349168 -1.254382 2.245624 9 1 0 1.153574 2.444320 0.191736 10 1 0 0.349169 1.254378 2.245627 11 1 0 1.153573 -2.444320 0.191731 12 1 0 0.142270 1.348970 -1.802407 13 6 0 2.401814 -0.761517 -0.515904 14 1 0 2.352521 -1.144376 -1.569870 15 1 0 3.376433 -1.129587 -0.088375 16 6 0 2.401815 0.761518 -0.515903 17 1 0 3.376433 1.129586 -0.088373 18 1 0 2.352521 1.144379 -1.569868 19 6 0 -1.467097 -1.139619 -0.243218 20 6 0 -1.467097 1.139620 -0.243218 21 8 0 -2.155042 0.000000 0.218484 22 8 0 -1.949645 -2.219581 0.057804 23 8 0 -1.949645 2.219582 0.057803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578071 0.8580136 0.6508940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6152812422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: F:\physical comp\4_ts_endo_opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047916160E-01 A.U. after 2 cycles Convg = 0.3664D-09 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11628 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206903 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083409 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150355 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847292 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847292 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861280 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140045 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900618 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140045 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 3.678880 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken atomic charges: 1 1 C -0.083409 2 C -0.206901 3 C -0.206903 4 C -0.083409 5 C -0.150355 6 C -0.150355 7 H 0.173268 8 H 0.152708 9 H 0.138720 10 H 0.152708 11 H 0.138720 12 H 0.173268 13 C -0.140045 14 H 0.090103 15 H 0.099382 16 C -0.140045 17 H 0.099382 18 H 0.090103 19 C 0.321120 20 C 0.321120 21 O -0.258664 22 O -0.265260 23 O -0.265260 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055311 2 C -0.033634 3 C -0.033635 4 C 0.055312 5 C 0.002354 6 C 0.002354 13 C 0.049440 16 C 0.049440 19 C 0.321120 20 C 0.321120 21 O -0.258664 22 O -0.265260 23 O -0.265260 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066472 2 C -0.150706 3 C -0.150709 4 C -0.066469 5 C -0.189010 6 C -0.189009 7 H 0.116782 8 H 0.147438 9 H 0.098168 10 H 0.147438 11 H 0.098168 12 H 0.116782 13 C -0.041908 14 H 0.036081 15 H 0.050503 16 C -0.041909 17 H 0.050503 18 H 0.036081 19 C 1.115057 20 C 1.115058 21 O -0.809778 22 O -0.711045 23 O -0.711045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031696 2 C -0.033924 3 C -0.033927 4 C 0.031699 5 C -0.041572 6 C -0.041571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044676 14 H 0.000000 15 H 0.000000 16 C 0.044675 17 H 0.000000 18 H 0.000000 19 C 1.115057 20 C 1.115058 21 O -0.809778 22 O -0.711045 23 O -0.711045 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8576 Y= 0.0000 Z= -1.9275 Tot= 6.1666 N-N= 4.686152812422D+02 E-N=-7.403460466289D+02 KE=-1.462051492395D+02 Exact polarizability: 98.597 0.000 121.599 0.850 0.000 82.623 Approx polarizability: 66.331 0.000 116.033 0.816 0.000 72.220 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3932 -0.8562 -0.2473 -0.0104 0.9421 1.6573 Low frequencies --- 2.9552 62.5149 111.7383 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5182764 23.5448206 8.9860579 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 -- -806.3932 62.5148 111.7383 Red. masses -- 6.7012 4.3341 6.8015 Frc consts -- 2.5674 0.0100 0.0500 IR Inten -- 71.5588 1.5331 3.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 2 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 3 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 4 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 5 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 6 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 7 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 8 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 9 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 10 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 11 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 12 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 13 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 14 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 15 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 17 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 18 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6024 166.3843 188.1371 Red. masses -- 7.1819 15.5203 2.2267 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9924 0.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 2 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 3 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 4 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 5 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 6 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 7 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 8 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 9 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 10 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 11 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 12 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 13 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 14 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 15 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 16 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 17 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 18 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.8006 241.4575 340.3490 Red. masses -- 4.0733 3.2181 3.0431 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6986 0.6182 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 2 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 3 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 5 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 6 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 7 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 9 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 10 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 -0.31 0.00 -0.14 11 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 12 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 13 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 15 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 16 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 17 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 10 11 12 A A A Frequencies -- 392.2890 447.5442 492.3701 Red. masses -- 10.8438 7.7067 2.1132 Frc consts -- 0.9832 0.9095 0.3018 IR Inten -- 18.4990 0.2214 0.3121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 2 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 3 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 4 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 5 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 6 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 7 1 0.20 0.01 -0.11 0.08 -0.18 0.37 0.03 -0.05 0.07 8 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 9 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 10 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 11 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 12 1 0.20 -0.01 -0.11 -0.08 -0.18 -0.37 -0.03 -0.05 -0.07 13 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 14 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 15 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 16 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 17 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 18 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 19 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 20 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 21 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6654 583.1937 600.5735 Red. masses -- 6.4143 5.5393 5.4335 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8651 0.8291 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 2 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 3 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 4 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 5 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 6 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 7 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 8 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 9 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 10 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 11 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 12 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 13 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 14 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 15 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 16 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 17 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 18 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8633 698.3372 732.3508 Red. masses -- 7.2725 12.1322 5.9029 Frc consts -- 1.9689 3.4859 1.8653 IR Inten -- 6.6287 1.3987 5.9414 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 2 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 3 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 4 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 5 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 7 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 8 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 9 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 10 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 11 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 12 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 13 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 14 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 15 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 16 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 17 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 18 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 19 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 21 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 22 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3515 800.3434 801.8192 Red. masses -- 6.3593 1.2579 1.1393 Frc consts -- 2.2408 0.4747 0.4315 IR Inten -- 2.2889 0.8899 62.6032 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 3 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 6 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 7 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 8 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 9 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 10 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 11 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 12 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 13 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 14 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 15 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 16 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 17 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6795 895.8553 974.0188 Red. masses -- 1.5251 1.1396 1.5970 Frc consts -- 0.6954 0.5389 0.8927 IR Inten -- 1.6592 15.7355 0.1935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 2 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 3 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 4 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 5 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 6 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 7 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 8 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 9 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 10 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 11 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 12 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 13 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 14 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 15 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 16 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 17 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7767 982.9096 995.1655 Red. masses -- 1.3122 1.4261 1.8984 Frc consts -- 0.7437 0.8118 1.1077 IR Inten -- 1.7852 6.1679 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 2 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 3 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 4 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 5 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 6 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 7 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 8 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 9 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 10 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 11 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 12 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 13 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 14 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 15 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 16 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 17 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 18 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 19 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6587 1060.4138 1071.3901 Red. masses -- 2.1786 1.6523 1.9835 Frc consts -- 1.4386 1.0947 1.3415 IR Inten -- 1.7706 2.3308 7.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 2 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 3 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 6 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 7 1 -0.05 0.20 -0.11 0.05 -0.19 0.22 0.56 0.30 -0.08 8 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 9 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 10 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 11 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 12 1 -0.05 -0.20 -0.11 -0.05 -0.19 -0.22 -0.56 0.30 0.08 13 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 14 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 15 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 16 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 17 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 18 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 20 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 21 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0456 1099.5340 1099.6969 Red. masses -- 1.6051 2.3191 1.7800 Frc consts -- 1.1320 1.6519 1.2683 IR Inten -- 5.1816 7.7775 13.9626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 2 6 -0.11 0.03 0.07 0.12 0.01 -0.10 -0.04 0.02 -0.01 3 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 0.04 0.02 0.01 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 7 1 0.27 0.55 -0.16 0.43 0.42 -0.28 0.01 -0.12 0.14 8 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.14 0.34 0.19 9 1 0.03 0.03 0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 10 1 -0.02 -0.03 0.01 0.00 0.01 -0.01 0.14 0.34 -0.19 11 1 0.03 -0.03 0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 12 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 -0.01 -0.12 -0.14 13 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 0.10 0.01 -0.02 14 1 0.06 0.05 -0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 15 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 16 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 17 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 18 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 22 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 23 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4653 1170.7360 1182.0143 Red. masses -- 1.2129 1.1503 1.2225 Frc consts -- 0.9707 0.9289 1.0063 IR Inten -- 1.6761 1.5612 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 5 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 6 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 7 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 8 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 9 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 10 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 11 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 12 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 13 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 14 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 15 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 16 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 17 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 18 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5311 1204.1138 1208.9264 Red. masses -- 1.4134 1.1501 3.0631 Frc consts -- 1.2022 0.9825 2.6376 IR Inten -- 1.1204 33.2919 233.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 2 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 3 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 4 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 5 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 7 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 8 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 9 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 10 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 11 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 12 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 13 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 14 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 15 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 16 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 17 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 18 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 19 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4029 1306.5299 1335.6822 Red. masses -- 1.1165 2.8465 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6934 10.9546 0.0577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 2 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 3 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 4 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 5 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 6 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 7 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 8 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 9 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 10 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 11 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 12 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 13 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 14 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 15 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 17 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 18 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4379 1391.4784 1403.8352 Red. masses -- 1.1131 8.0491 1.4467 Frc consts -- 1.2697 9.1823 1.6798 IR Inten -- 2.6341 207.6499 10.4729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 6 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 7 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 8 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 9 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 10 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 11 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 12 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 13 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.06 14 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.11 0.02 15 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 16 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 17 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 18 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.11 0.02 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.1322 1441.3956 1480.0011 Red. masses -- 2.0727 2.3165 5.6583 Frc consts -- 2.4214 2.8357 7.3023 IR Inten -- 1.6104 3.1183 98.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 4 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 5 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 6 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 7 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 8 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 9 1 -0.18 0.03 0.15 -0.01 -0.07 0.06 0.12 -0.01 0.11 10 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 11 1 -0.18 -0.03 0.15 0.01 -0.07 -0.06 0.12 0.01 0.11 12 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 13 6 0.02 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 14 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 15 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 16 6 0.02 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 17 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 18 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 -0.01 0.00 0.00 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 -- 1544.9518 1672.4850 1695.3617 Red. masses -- 4.5385 9.5409 8.4341 Frc consts -- 6.3825 15.7241 14.2828 IR Inten -- 2.8036 13.5659 18.2354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 2 6 -0.01 -0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 3 6 -0.01 0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 4 6 -0.15 -0.01 0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 5 6 0.05 -0.24 -0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 6 6 0.05 0.24 -0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 7 1 0.01 -0.01 -0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 8 1 0.13 -0.15 -0.32 0.02 -0.02 0.06 0.04 0.30 0.00 9 1 0.19 -0.05 -0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 10 1 0.13 0.15 -0.32 0.02 0.02 0.06 -0.04 0.30 0.00 11 1 0.19 0.05 -0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 12 1 0.01 0.01 -0.04 0.04 0.05 -0.21 0.05 0.01 0.04 13 6 0.06 0.03 -0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 14 1 0.10 0.13 -0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 15 1 0.05 0.09 -0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 16 6 0.06 -0.03 -0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 17 1 0.05 -0.09 -0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 18 1 0.10 -0.13 -0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3431 2175.7751 2985.5512 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1665 35.9181 5.7043 IR Inten -- 616.8379 199.8118 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 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 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0664 3078.3623 3079.2538 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8770 IR Inten -- 11.2904 6.3402 2.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 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 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 14 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 15 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 16 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 17 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 18 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 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 -- 3164.4235 3165.3917 3179.5119 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3607 6.4200 IR Inten -- 49.7408 10.4772 45.9654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 5 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 6 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 7 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 9 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 10 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 11 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 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 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 3189.8816 3220.1257 3226.9345 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6016 6.6717 IR Inten -- 73.8905 52.8116 86.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 8 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 9 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 10 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 11 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 1434.831502103.394552772.71120 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85801 0.65089 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.3 (Joules/Mol) 116.08828 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.94 160.77 163.45 239.39 270.69 (Kelvin) 319.12 347.40 489.69 564.42 643.92 708.41 790.84 839.08 864.09 975.29 1004.75 1053.69 1112.68 1151.51 1153.64 1265.66 1288.93 1401.39 1411.12 1414.19 1431.82 1523.17 1525.70 1541.49 1574.09 1581.98 1582.22 1676.84 1684.43 1700.65 1728.73 1732.45 1739.37 1784.66 1879.80 1921.75 2001.97 2002.02 2019.80 2025.99 2073.84 2129.39 2222.84 2406.33 2439.24 3020.48 3130.45 4295.54 4327.93 4429.07 4430.35 4552.89 4554.29 4574.60 4589.52 4633.04 4642.83 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.557 Vibration 1 0.597 1.972 4.376 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339751D-68 -68.468839 -157.655329 Total V=0 0.421072D+17 16.624357 38.278996 Vib (Bot) 0.351306D-82 -82.454315 -189.858076 Vib (Bot) 1 0.330228D+01 0.518813 1.194612 Vib (Bot) 2 0.183228D+01 0.262991 0.605560 Vib (Bot) 3 0.180148D+01 0.255630 0.588609 Vib (Bot) 4 0.121262D+01 0.083726 0.192786 Vib (Bot) 5 0.106452D+01 0.027153 0.062522 Vib (Bot) 6 0.891133D+00 -0.050057 -0.115261 Vib (Bot) 7 0.811531D+00 -0.090695 -0.208832 Vib (Bot) 8 0.545452D+00 -0.263243 -0.606140 Vib (Bot) 9 0.456899D+00 -0.340180 -0.783293 Vib (Bot) 10 0.383937D+00 -0.415740 -0.957278 Vib (Bot) 11 0.336054D+00 -0.473592 -1.090485 Vib (Bot) 12 0.285597D+00 -0.544246 -1.253172 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345333 Vib (Bot) 14 0.248482D+00 -0.604705 -1.392385 Vib (V=0) 0.435393D+03 2.638882 6.076249 Vib (V=0) 1 0.383991D+01 0.584321 1.345450 Vib (V=0) 2 0.239927D+01 0.380080 0.875166 Vib (V=0) 3 0.236958D+01 0.374672 0.862713 Vib (V=0) 4 0.181166D+01 0.258077 0.594244 Vib (V=0) 5 0.167609D+01 0.224298 0.516466 Vib (V=0) 6 0.152182D+01 0.182364 0.419908 Vib (V=0) 7 0.145320D+01 0.162324 0.373765 Vib (V=0) 8 0.123994D+01 0.093402 0.215067 Vib (V=0) 9 0.117732D+01 0.070893 0.163237 Vib (V=0) 10 0.113040D+01 0.053233 0.122574 Vib (V=0) 11 0.110244D+01 0.042354 0.097524 Vib (V=0) 12 0.107582D+01 0.031739 0.073081 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103552D+07 6.015160 13.850417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004088 0.000008131 0.000009619 2 6 -0.000001872 0.000020191 -0.000001291 3 6 -0.000001886 -0.000020186 -0.000001210 4 6 0.000003938 -0.000008158 0.000009512 5 6 0.000002743 0.000012416 -0.000007395 6 6 0.000002736 -0.000012439 -0.000007452 7 1 -0.000005461 0.000004575 -0.000000720 8 1 0.000000799 -0.000000259 0.000000804 9 1 -0.000003314 -0.000004851 -0.000000997 10 1 0.000000791 0.000000256 0.000000800 11 1 -0.000003320 0.000004886 -0.000001023 12 1 -0.000005507 -0.000004560 -0.000000815 13 6 -0.000007977 0.000044437 0.000000281 14 1 0.000001989 0.000002627 0.000003377 15 1 -0.000003487 0.000001604 -0.000000543 16 6 -0.000007827 -0.000044470 0.000000282 17 1 -0.000003484 -0.000001611 -0.000000565 18 1 0.000001998 -0.000002611 0.000003345 19 6 0.000013972 0.000005275 -0.000005121 20 6 0.000013964 -0.000005255 -0.000005038 21 8 -0.000001168 0.000000013 -0.000000573 22 8 -0.000000867 0.000003087 0.000002367 23 8 -0.000000850 -0.000003098 0.000002355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044470 RMS 0.000009681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049575 RMS 0.000005840 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 --- -0.04104 0.00131 0.00418 0.00506 0.00591 Eigenvalues --- 0.00781 0.00808 0.01021 0.01036 0.01220 Eigenvalues --- 0.01448 0.01597 0.01614 0.01874 0.02404 Eigenvalues --- 0.02516 0.03016 0.03145 0.03489 0.04031 Eigenvalues --- 0.04102 0.04486 0.04979 0.07015 0.07214 Eigenvalues --- 0.07964 0.08011 0.08663 0.08729 0.09586 Eigenvalues --- 0.10128 0.10880 0.11200 0.12202 0.13672 Eigenvalues --- 0.16313 0.16778 0.17134 0.21613 0.27038 Eigenvalues --- 0.30241 0.30439 0.30803 0.31198 0.31481 Eigenvalues --- 0.32251 0.33418 0.33775 0.34991 0.35232 Eigenvalues --- 0.35566 0.36225 0.38458 0.38780 0.39019 Eigenvalues --- 0.39603 0.43805 0.48476 0.54628 0.59832 Eigenvalues --- 0.66372 1.17379 1.184711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 R14 R10 R16 D12 1 0.36334 0.36334 0.20437 0.20437 0.20256 D13 D17 D21 D18 D22 1 -0.20256 -0.17029 0.17029 -0.16204 0.16204 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011000 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08632 R2 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R3 4.53373 0.00000 0.00000 0.00026 0.00026 4.53400 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R6 5.35025 0.00000 0.00000 -0.00043 -0.00043 5.34982 R7 2.66170 -0.00003 0.00000 -0.00004 -0.00004 2.66166 R8 5.11424 0.00000 0.00000 0.00013 0.00013 5.11437 R9 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R10 4.83942 0.00000 0.00000 -0.00017 -0.00017 4.83925 R11 5.15496 0.00000 0.00000 -0.00011 -0.00011 5.15485 R12 5.14258 0.00000 0.00000 -0.00010 -0.00010 5.14248 R13 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R14 4.08634 0.00000 0.00000 -0.00002 -0.00002 4.08632 R15 5.11424 0.00000 0.00000 0.00013 0.00013 5.11437 R16 4.83942 0.00000 0.00000 -0.00017 -0.00017 4.83925 R17 2.06535 -0.00001 0.00000 -0.00001 -0.00001 2.06534 R18 5.15496 0.00000 0.00000 -0.00011 -0.00011 5.15485 R19 5.14258 0.00000 0.00000 -0.00010 -0.00010 5.14247 R20 2.81426 -0.00001 0.00000 -0.00002 -0.00002 2.81424 R21 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R22 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R23 4.53374 0.00000 0.00000 0.00026 0.00026 4.53400 R24 2.81671 -0.00001 0.00000 -0.00001 -0.00001 2.81670 R25 5.35025 0.00000 0.00000 -0.00043 -0.00043 5.34982 R26 2.64039 0.00000 0.00000 0.00001 0.00001 2.64040 R27 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R28 5.46586 0.00000 0.00000 -0.00036 -0.00036 5.46550 R29 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R30 5.46586 0.00000 0.00000 -0.00036 -0.00036 5.46550 R31 5.03737 0.00000 0.00000 0.00019 0.00019 5.03756 R32 5.59287 0.00000 0.00000 -0.00054 -0.00054 5.59233 R33 5.59287 0.00000 0.00000 -0.00054 -0.00054 5.59233 R34 5.03737 0.00000 0.00000 0.00019 0.00019 5.03756 R35 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R36 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R37 2.87812 -0.00005 0.00000 -0.00013 -0.00013 2.87799 R38 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R39 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R40 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R41 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R42 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 R43 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A3 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A4 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A5 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A6 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A7 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A8 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A9 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A10 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A11 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A12 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 A13 2.06328 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A14 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A15 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A16 2.06328 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A17 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A18 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A19 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A20 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A23 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A24 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A25 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A27 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A28 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A29 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A30 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A33 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A34 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A35 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A36 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A37 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88433 D1 -2.95366 0.00000 0.00000 0.00009 0.00009 -2.95357 D2 0.01835 0.00000 0.00000 0.00010 0.00010 0.01845 D3 0.58774 0.00000 0.00000 0.00003 0.00003 0.58778 D4 -2.72343 0.00000 0.00000 0.00005 0.00005 -2.72339 D5 -2.72206 0.00000 0.00000 -0.00008 -0.00008 -2.72214 D6 1.54488 0.00000 0.00000 -0.00004 -0.00004 1.54484 D7 -0.56216 0.00000 0.00000 -0.00004 -0.00004 -0.56220 D8 0.80498 0.00000 0.00000 -0.00012 -0.00012 0.80486 D9 -1.21126 0.00000 0.00000 -0.00009 -0.00009 -1.21134 D10 2.96488 0.00000 0.00000 -0.00009 -0.00009 2.96480 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.64823 0.00000 0.00000 0.00002 0.00002 2.64825 D13 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00569 0.00000 0.00000 0.00002 0.00002 -0.00566 D16 3.12571 0.00000 0.00000 0.00006 0.00006 3.12578 D17 -2.68737 0.00000 0.00000 0.00002 0.00002 -2.68735 D18 0.44403 0.00000 0.00000 0.00006 0.00006 0.44409 D19 0.00569 0.00000 0.00000 -0.00003 -0.00003 0.00566 D20 -3.12571 0.00000 0.00000 -0.00006 -0.00006 -3.12578 D21 2.68737 0.00000 0.00000 -0.00002 -0.00002 2.68735 D22 -0.44403 0.00000 0.00000 -0.00006 -0.00006 -0.44409 D23 2.95366 0.00000 0.00000 -0.00009 -0.00009 2.95357 D24 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845 D25 -0.58774 0.00000 0.00000 -0.00003 -0.00003 -0.58778 D26 2.72343 0.00000 0.00000 -0.00005 -0.00005 2.72339 D27 0.56216 0.00000 0.00000 0.00004 0.00004 0.56220 D28 -1.54488 0.00000 0.00000 0.00004 0.00004 -1.54484 D29 2.72206 0.00000 0.00000 0.00008 0.00008 2.72214 D30 -2.96488 0.00000 0.00000 0.00009 0.00009 -2.96480 D31 1.21126 0.00000 0.00000 0.00008 0.00008 1.21134 D32 -0.80498 0.00000 0.00000 0.00012 0.00012 -0.80486 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D35 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D39 -2.16121 0.00000 0.00000 -0.00003 -0.00003 -2.16125 D40 2.16121 0.00000 0.00000 0.00003 0.00003 2.16125 D41 -2.03092 0.00000 0.00000 0.00001 0.00001 -2.03091 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.09105 0.00000 0.00000 0.00002 0.00002 -2.09103 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 2.03092 0.00000 0.00000 -0.00001 -0.00001 2.03091 D46 0.00925 0.00000 0.00000 -0.00004 -0.00004 0.00921 D47 -3.12428 0.00000 0.00000 -0.00007 -0.00007 -3.12435 D48 -0.00925 0.00000 0.00000 0.00004 0.00004 -0.00921 D49 3.12428 0.00000 0.00000 0.00007 0.00007 3.12435 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.087152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3991 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1024 -DE/DX = 0.0 ! ! R5 R(1,13) 1.4905 -DE/DX = 0.0 ! ! R6 R(1,19) 2.8312 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R8 R(2,6) 2.7063 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R10 R(2,11) 2.5609 -DE/DX = 0.0 ! ! R11 R(2,13) 2.7279 -DE/DX = 0.0 ! ! R12 R(2,14) 2.7213 -DE/DX = 0.0 ! ! R13 R(2,19) 1.4892 -DE/DX = 0.0 ! ! R14 R(3,4) 2.1624 -DE/DX = 0.0 ! ! R15 R(3,5) 2.7063 -DE/DX = 0.0 ! ! R16 R(3,9) 2.5609 -DE/DX = 0.0 ! ! R17 R(3,12) 1.0929 -DE/DX = 0.0 ! ! R18 R(3,16) 2.7279 -DE/DX = 0.0 ! ! R19 R(3,18) 2.7213 -DE/DX = 0.0 ! ! R20 R(3,20) 1.4892 -DE/DX = 0.0 ! ! R21 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R22 R(4,9) 1.1024 -DE/DX = 0.0 ! ! R23 R(4,12) 2.3991 -DE/DX = 0.0 ! ! R24 R(4,16) 1.4905 -DE/DX = 0.0 ! ! R25 R(4,20) 2.8312 -DE/DX = 0.0 ! ! R26 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R27 R(5,10) 1.1006 -DE/DX = 0.0 ! ! R28 R(5,20) 2.8924 -DE/DX = 0.0 ! ! R29 R(6,8) 1.1006 -DE/DX = 0.0 ! ! R30 R(6,19) 2.8924 -DE/DX = 0.0 ! ! R31 R(7,13) 2.6657 -DE/DX = 0.0 ! ! R32 R(9,20) 2.9596 -DE/DX = 0.0 ! ! R33 R(11,19) 2.9596 -DE/DX = 0.0 ! ! R34 R(12,16) 2.6657 -DE/DX = 0.0 ! ! R35 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R36 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R37 R(13,16) 1.523 -DE/DX = 0.0 ! ! R38 R(16,17) 1.1261 -DE/DX = 0.0 ! ! R39 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R40 R(19,21) 1.409 -DE/DX = 0.0 ! ! R41 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R42 R(20,21) 1.409 -DE/DX = 0.0 ! ! R43 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(6,1,11) 119.9728 -DE/DX = 0.0 ! ! A2 A(6,1,13) 119.9221 -DE/DX = 0.0 ! ! A3 A(11,1,13) 116.2556 -DE/DX = 0.0 ! ! A4 A(3,2,7) 126.1494 -DE/DX = 0.0 ! ! A5 A(3,2,19) 106.9981 -DE/DX = 0.0 ! ! A6 A(7,2,19) 120.5087 -DE/DX = 0.0 ! ! A7 A(2,3,12) 126.1494 -DE/DX = 0.0 ! ! A8 A(2,3,20) 106.9981 -DE/DX = 0.0 ! ! A9 A(12,3,20) 120.5088 -DE/DX = 0.0 ! ! A10 A(5,4,9) 119.9728 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.9221 -DE/DX = 0.0 ! ! A12 A(9,4,16) 116.2556 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.2174 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.7306 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.328 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.2174 -DE/DX = 0.0 ! ! A17 A(1,6,8) 120.7306 -DE/DX = 0.0 ! ! A18 A(5,6,8) 120.328 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.0819 -DE/DX = 0.0 ! ! A20 A(1,13,15) 107.4577 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.5593 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4401 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9438 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0776 -DE/DX = 0.0 ! ! A25 A(4,16,13) 113.5593 -DE/DX = 0.0 ! ! A26 A(4,16,17) 107.4577 -DE/DX = 0.0 ! ! A27 A(4,16,18) 110.0819 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.0776 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.9438 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4401 -DE/DX = 0.0 ! ! A31 A(2,19,21) 109.0181 -DE/DX = 0.0 ! ! A32 A(2,19,22) 134.7602 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.2195 -DE/DX = 0.0 ! ! A34 A(3,20,21) 109.0181 -DE/DX = 0.0 ! ! A35 A(3,20,23) 134.7602 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.2195 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9649 -DE/DX = 0.0 ! ! D1 D(11,1,6,5) -169.2324 -DE/DX = 0.0 ! ! D2 D(11,1,6,8) 1.0513 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 33.6753 -DE/DX = 0.0 ! ! D4 D(13,1,6,8) -156.0411 -DE/DX = 0.0 ! ! D5 D(6,1,13,14) -155.9628 -DE/DX = 0.0 ! ! D6 D(6,1,13,15) 88.5152 -DE/DX = 0.0 ! ! D7 D(6,1,13,16) -32.2096 -DE/DX = 0.0 ! ! D8 D(11,1,13,14) 46.122 -DE/DX = 0.0 ! ! D9 D(11,1,13,15) -69.3999 -DE/DX = 0.0 ! ! D10 D(11,1,13,16) 169.8752 -DE/DX = 0.0 ! ! D11 D(7,2,3,12) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,20) 151.7325 -DE/DX = 0.0 ! ! D13 D(19,2,3,12) -151.7327 -DE/DX = 0.0 ! ! D14 D(19,2,3,20) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,19,21) -0.3258 -DE/DX = 0.0 ! ! D16 D(3,2,19,22) 179.0903 -DE/DX = 0.0 ! ! D17 D(7,2,19,21) -153.9749 -DE/DX = 0.0 ! ! D18 D(7,2,19,22) 25.4411 -DE/DX = 0.0 ! ! D19 D(2,3,20,21) 0.3258 -DE/DX = 0.0 ! ! D20 D(2,3,20,23) -179.0902 -DE/DX = 0.0 ! ! D21 D(12,3,20,21) 153.9751 -DE/DX = 0.0 ! ! D22 D(12,3,20,23) -25.4409 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 169.2323 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -1.0514 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) -33.6752 -DE/DX = 0.0 ! ! D26 D(16,4,5,10) 156.0411 -DE/DX = 0.0 ! ! D27 D(5,4,16,13) 32.2096 -DE/DX = 0.0 ! ! D28 D(5,4,16,17) -88.5153 -DE/DX = 0.0 ! ! D29 D(5,4,16,18) 155.9628 -DE/DX = 0.0 ! ! D30 D(9,4,16,13) -169.8752 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 69.4 -DE/DX = 0.0 ! ! D32 D(9,4,16,18) -46.1219 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,8) -170.3242 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 170.3242 -DE/DX = 0.0 ! ! D36 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D37 D(1,13,16,4) 0.0 -DE/DX = 0.0 ! ! D38 D(1,13,16,17) 119.8086 -DE/DX = 0.0 ! ! D39 D(1,13,16,18) -123.8284 -DE/DX = 0.0 ! ! D40 D(14,13,16,4) 123.8284 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -116.363 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 0.0 -DE/DX = 0.0 ! ! D43 D(15,13,16,4) -119.8085 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) 0.0 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 116.3631 -DE/DX = 0.0 ! ! D46 D(2,19,21,20) 0.5298 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -179.0079 -DE/DX = 0.0 ! ! D48 D(3,20,21,19) -0.5299 -DE/DX = 0.0 ! ! 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GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 19:25:35 2009.