Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87515/Gau-26256.inp" -scrdir="/home/scan-user-1/run/87515/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26257. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6464719.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,tight) freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=1,13=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=1,7=10,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25534 1.00884 0.59456 C 0.2709 1.00884 0.59456 C -0.59961 3.41697 0.59456 C -1.77308 2.44108 0.59534 H -1.62863 0.46214 -0.30864 H -2.41078 2.6233 -0.30694 C 0.76939 1.74074 -0.6485 H 1.88911 1.73377 -0.66189 H 0.4189 1.20129 -1.56509 C 0.25103 3.17276 -0.64888 H 1.10679 3.89487 -0.66355 H -0.36428 3.36208 -1.56516 H -0.9807 4.47122 0.59459 H 0.65197 -0.04541 0.59456 O 0.12518 2.07204 4.14809 C 1.45457 1.85767 2.15413 C 0.80124 3.23294 2.152 H 2.56873 1.94263 2.13491 H 1.571 4.04288 2.13166 C 0.98759 1.17914 3.4375 O 1.26995 0.05698 3.84656 C -0.02128 3.30286 3.43421 O -0.71325 4.2317 3.8401 Add virtual bond connecting atoms C16 and C2 Dist= 4.03D+00. Add virtual bond connecting atoms C17 and C3 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5262 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.134 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1028 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5226 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.525 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 123.6886 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 102.9037 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 100.6917 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.0642 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 117.1204 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(10,3,17) 102.5985 calculate D2E/DX2 analytically ! ! A15 A(13,3,17) 107.9839 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2543 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2569 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2576 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2551 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 96.9071 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 124.7962 calculate D2E/DX2 analytically ! ! A34 A(2,16,20) 105.5576 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 111.045 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 105.7643 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 110.7069 calculate D2E/DX2 analytically ! ! A38 A(3,17,16) 111.4653 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 112.454 calculate D2E/DX2 analytically ! ! A40 A(3,17,22) 105.0352 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 111.045 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 105.7644 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 110.7069 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.9492 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 128.0879 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.9629 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.9492 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 128.0879 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 61.4104 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 61.6752 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -177.3724 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4798 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 58.7478 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.9683 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 47.754 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 165.3187 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -73.4607 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -53.1141 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) -174.7605 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) 55.4159 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) 70.6265 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -51.0198 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,20) 179.1565 calculate D2E/DX2 analytically ! ! D26 D(14,2,16,17) -175.9087 calculate D2E/DX2 analytically ! ! D27 D(14,2,16,18) 62.445 calculate D2E/DX2 analytically ! ! D28 D(14,2,16,20) -67.3787 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -61.7392 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) -56.3875 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -177.6061 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -59.5417 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 61.6739 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 179.9679 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -58.8166 calculate D2E/DX2 analytically ! ! D41 D(17,3,10,7) 65.3099 calculate D2E/DX2 analytically ! ! D42 D(17,3,10,11) -55.9118 calculate D2E/DX2 analytically ! ! D43 D(17,3,10,12) -173.4746 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) 59.9762 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,19) -174.5717 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) -54.0967 calculate D2E/DX2 analytically ! ! D47 D(10,3,17,16) -59.3974 calculate D2E/DX2 analytically ! ! D48 D(10,3,17,19) 66.0547 calculate D2E/DX2 analytically ! ! D49 D(10,3,17,22) -173.4702 calculate D2E/DX2 analytically ! ! D50 D(13,3,17,16) -175.4249 calculate D2E/DX2 analytically ! ! D51 D(13,3,17,19) -49.9729 calculate D2E/DX2 analytically ! ! D52 D(13,3,17,22) 70.5022 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0517 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8031 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.692 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.6921 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0593 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5642 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.8021 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.4465 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0584 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) 0.0 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 0.0 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -180.0 calculate D2E/DX2 analytically ! ! D66 D(2,16,17,3) -5.2623 calculate D2E/DX2 analytically ! ! D67 D(2,16,17,19) -131.4926 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,22) 108.3562 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,3) 126.2304 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -120.1511 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,3) -113.6185 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 120.1512 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D75 D(2,16,20,15) -102.0231 calculate D2E/DX2 analytically ! ! D76 D(2,16,20,21) 77.9769 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.0 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -180.0 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 120.3722 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -59.6278 calculate D2E/DX2 analytically ! ! D81 D(3,17,22,15) 118.0048 calculate D2E/DX2 analytically ! ! D82 D(3,17,22,23) -61.9952 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) 0.0 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 180.0 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -120.3722 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 59.6278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255338 1.008838 0.594562 2 6 0 0.270895 1.008838 0.594562 3 6 0 -0.599611 3.416969 0.594562 4 6 0 -1.773076 2.441080 0.595343 5 1 0 -1.628630 0.462141 -0.308641 6 1 0 -2.410783 2.623302 -0.306941 7 6 0 0.769392 1.740743 -0.648502 8 1 0 1.889112 1.733773 -0.661888 9 1 0 0.418895 1.201290 -1.565089 10 6 0 0.251028 3.172756 -0.648884 11 1 0 1.106786 3.894869 -0.663552 12 1 0 -0.364276 3.362082 -1.565156 13 1 0 -0.980699 4.471224 0.594594 14 1 0 0.651971 -0.045413 0.594564 15 8 0 0.125180 2.072045 4.148085 16 6 0 1.454565 1.857671 2.154127 17 6 0 0.801244 3.232937 2.152001 18 1 0 2.568729 1.942625 2.134906 19 1 0 1.571002 4.042880 2.131657 20 6 0 0.987592 1.179144 3.437499 21 8 0 1.269954 0.056982 3.846561 22 6 0 -0.021279 3.302857 3.434213 23 8 0 -0.713245 4.231697 3.840102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 H 2.739377 2.173254 3.257404 3.318024 2.513436 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.935944 3.257413 2.173253 3.462936 4.403644 12 H 3.316041 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 O 3.957748 3.712031 3.868032 4.044940 5.052727 16 C 3.239805 2.133972 3.013850 3.631507 4.185549 17 C 3.406136 2.766496 2.102826 3.110843 4.431293 18 H 4.227068 2.919702 3.818996 4.633571 5.077458 19 H 4.422247 3.641202 2.732396 4.013587 5.386501 20 C 3.625193 2.936826 3.950869 4.158319 4.625178 21 O 4.225947 3.532654 5.035900 5.051175 5.082484 22 C 3.853446 3.662173 2.900192 3.445379 4.966105 23 O 4.605889 4.678556 3.348168 3.854609 5.679749 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 H 3.407658 1.119817 1.805782 0.000000 10 C 2.739354 1.522945 2.180404 2.180433 0.000000 11 H 3.757306 2.180440 2.298341 2.922556 1.119814 12 H 2.513383 2.180412 2.923190 2.298343 1.119820 13 H 2.504540 3.473274 4.160313 4.161197 2.179314 14 H 4.161155 2.179301 2.504934 2.504535 3.473259 15 O 5.155798 4.850982 5.134368 5.786609 4.923243 16 C 4.645854 2.887536 2.852039 3.916123 3.321870 17 C 4.090864 3.173401 3.368816 4.253297 2.855051 18 H 5.587618 3.320501 2.885750 4.342963 3.825499 19 H 4.880223 3.697526 3.638278 4.802907 3.198571 20 C 5.258838 4.130183 4.233831 5.034858 4.606033 21 O 6.114360 4.826096 4.849855 5.596400 5.563747 22 C 4.490853 4.442289 4.784315 5.440897 4.094236 23 O 4.760938 5.343279 5.768865 6.299302 4.711919 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 O 5.238139 5.877491 4.427904 4.169970 0.000000 16 C 3.494345 4.405054 3.897860 2.588073 2.406053 17 C 2.908410 3.897739 2.670991 3.632557 2.406052 18 H 3.712129 4.930298 4.622209 3.162105 3.168687 19 H 2.837358 4.227909 3.009521 4.463341 3.168686 20 C 4.920162 5.623106 4.774314 3.113593 1.430371 21 O 5.924282 6.548364 5.926741 3.311778 2.337072 22 C 4.291235 5.011472 3.216988 4.441597 1.430371 23 O 4.869176 5.485875 3.265307 5.539946 2.337072 16 17 18 19 20 16 C 0.000000 17 C 1.522560 0.000000 18 H 1.117564 2.188424 0.000000 19 H 2.188424 1.117564 2.325197 0.000000 20 C 1.524961 2.430082 2.186241 3.201027 0.000000 21 O 2.478083 3.630139 2.858711 4.349587 1.227317 22 C 2.430082 1.524960 3.201027 2.186240 2.351167 23 O 3.630139 2.478081 4.349586 2.858710 3.517530 21 22 23 21 O 0.000000 22 C 3.517530 0.000000 23 O 4.621836 1.227317 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 -1.361023 -0.656459 1.607250 2 6 0 -1.072310 -1.306502 0.256889 3 6 0 -1.393599 1.216219 -0.042322 4 6 0 -1.551346 0.844047 1.429407 5 1 0 -2.281030 -1.113857 2.052643 6 1 0 -2.567878 1.150776 1.785176 7 6 0 -2.243552 -1.040725 -0.684890 8 1 0 -2.044400 -1.525752 -1.674379 9 1 0 -3.172832 -1.503253 -0.264774 10 6 0 -2.435118 0.459679 -0.862242 11 1 0 -2.334573 0.738420 -1.942139 12 1 0 -3.461579 0.761234 -0.531427 13 1 0 -1.534223 2.320641 -0.173318 14 1 0 -0.931655 -2.410910 0.387899 15 8 0 2.312680 0.208662 0.415931 16 6 0 0.624440 -0.831352 -0.946900 17 6 0 0.409326 0.675574 -0.979893 18 1 0 0.810845 -1.232693 -1.973120 19 1 0 0.482330 1.068628 -2.023506 20 6 0 1.837667 -1.057150 -0.051019 21 8 0 2.364857 -2.122300 0.255305 22 6 0 1.505482 1.269875 -0.101969 23 8 0 1.711861 2.452078 0.155150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1882992 0.7404717 0.5824711 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.3409073690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.59D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.529831491 A.U. after 19 cycles NFock= 19 Conv=0.25D-09 -V/T= 2.0117 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643713. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.30D-01 1.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D-02 5.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.17D-04 3.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-06 1.43D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.35D-09 4.13D-06. 64 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.28D-12 1.19D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.22D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21272 -19.15612 -19.15418 -10.33688 -10.33518 Alpha occ. eigenvalues -- -10.25970 -10.25405 -10.25155 -10.24957 -10.23821 Alpha occ. eigenvalues -- -10.23725 -10.22104 -10.22018 -1.10619 -1.04741 Alpha occ. eigenvalues -- -1.01220 -0.86525 -0.80255 -0.75791 -0.75443 Alpha occ. eigenvalues -- -0.68517 -0.61596 -0.61243 -0.60849 -0.56153 Alpha occ. eigenvalues -- -0.51555 -0.50825 -0.49098 -0.48009 -0.46385 Alpha occ. eigenvalues -- -0.45698 -0.45083 -0.42251 -0.42038 -0.39942 Alpha occ. eigenvalues -- -0.39715 -0.39648 -0.38965 -0.37824 -0.36059 Alpha occ. eigenvalues -- -0.35979 -0.32170 -0.31498 -0.29510 -0.28121 Alpha occ. eigenvalues -- -0.25740 -0.25256 Alpha virt. eigenvalues -- -0.09384 -0.07357 -0.04136 0.01232 0.04149 Alpha virt. eigenvalues -- 0.05413 0.08076 0.11138 0.11175 0.11973 Alpha virt. eigenvalues -- 0.13509 0.13896 0.14964 0.15425 0.16622 Alpha virt. eigenvalues -- 0.17390 0.18155 0.19905 0.20901 0.22091 Alpha virt. eigenvalues -- 0.22451 0.25627 0.26891 0.31232 0.31707 Alpha virt. eigenvalues -- 0.32675 0.36435 0.38002 0.42835 0.49050 Alpha virt. eigenvalues -- 0.50205 0.50853 0.51592 0.53767 0.54126 Alpha virt. eigenvalues -- 0.55270 0.56429 0.56698 0.58430 0.59438 Alpha virt. eigenvalues -- 0.60005 0.61445 0.62702 0.63171 0.65002 Alpha virt. eigenvalues -- 0.65987 0.69218 0.69915 0.72025 0.73462 Alpha virt. eigenvalues -- 0.75866 0.76758 0.78924 0.79394 0.80445 Alpha virt. eigenvalues -- 0.81018 0.81517 0.81986 0.82908 0.84808 Alpha virt. eigenvalues -- 0.86027 0.86893 0.88720 0.89577 0.91547 Alpha virt. eigenvalues -- 0.92068 0.92322 0.93591 0.95654 0.96596 Alpha virt. eigenvalues -- 0.97889 1.00486 1.02568 1.05890 1.06339 Alpha virt. eigenvalues -- 1.07646 1.09160 1.10325 1.16710 1.18773 Alpha virt. eigenvalues -- 1.25514 1.31358 1.32161 1.34344 1.37736 Alpha virt. eigenvalues -- 1.39426 1.42868 1.43915 1.44947 1.46800 Alpha virt. eigenvalues -- 1.48668 1.59230 1.59429 1.60989 1.63724 Alpha virt. eigenvalues -- 1.69285 1.71198 1.72018 1.73647 1.74787 Alpha virt. eigenvalues -- 1.75420 1.75740 1.77457 1.78244 1.80696 Alpha virt. eigenvalues -- 1.81550 1.83373 1.84502 1.86088 1.88874 Alpha virt. eigenvalues -- 1.91585 1.92202 1.94417 1.95023 1.95255 Alpha virt. eigenvalues -- 1.96132 1.97146 1.99791 2.01596 2.04252 Alpha virt. eigenvalues -- 2.05951 2.08112 2.11953 2.14660 2.16142 Alpha virt. eigenvalues -- 2.22392 2.23120 2.24033 2.28028 2.28938 Alpha virt. eigenvalues -- 2.29984 2.34249 2.37639 2.38731 2.40549 Alpha virt. eigenvalues -- 2.42339 2.47487 2.48491 2.51145 2.54719 Alpha virt. eigenvalues -- 2.58726 2.61873 2.63396 2.64668 2.65478 Alpha virt. eigenvalues -- 2.66628 2.67217 2.72147 2.73499 2.76460 Alpha virt. eigenvalues -- 2.83247 2.93667 2.95919 3.06395 3.17828 Alpha virt. eigenvalues -- 3.95061 4.02640 4.05279 4.14030 4.18408 Alpha virt. eigenvalues -- 4.24162 4.31417 4.41074 4.47587 4.49301 Alpha virt. eigenvalues -- 4.55769 4.76905 4.83835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139811 0.380326 -0.059441 0.501391 0.357383 -0.041417 2 C 0.380326 5.034367 -0.014906 -0.060278 -0.047493 0.005283 3 C -0.059441 -0.014906 5.019385 0.382813 0.004823 -0.049792 4 C 0.501391 -0.060278 0.382813 5.124383 -0.041000 0.355253 5 H 0.357383 -0.047493 0.004823 -0.041000 0.563239 -0.005272 6 H -0.041417 0.005283 -0.049792 0.355253 -0.005272 0.572660 7 C -0.045616 0.356915 -0.046942 -0.031889 0.001878 -0.000307 8 H 0.004935 -0.030298 0.001941 0.001287 -0.000262 0.000053 9 H -0.006294 -0.037045 0.002507 0.000787 0.004347 -0.000025 10 C -0.031799 -0.050245 0.357061 -0.044858 -0.000112 0.001336 11 H 0.001301 0.002013 -0.031080 0.005045 0.000052 -0.000298 12 H 0.000649 0.003062 -0.036943 -0.006792 -0.000027 0.005022 13 H 0.006289 0.000074 0.359972 -0.043821 -0.000223 -0.002255 14 H -0.044115 0.358205 0.000329 0.006199 -0.002847 -0.000206 15 O 0.000282 -0.000231 0.000001 0.000032 0.000003 0.000000 16 C -0.007921 0.241125 -0.019443 -0.001943 0.001121 -0.000008 17 C -0.005325 -0.023439 0.256646 -0.012281 0.000081 0.001635 18 H 0.000265 -0.002977 0.000974 -0.000017 -0.000004 0.000002 19 H 0.000038 0.001999 -0.008492 0.000483 0.000003 -0.000013 20 C 0.001065 -0.006335 0.001085 0.000359 0.000011 -0.000001 21 O -0.000120 -0.001967 -0.000002 0.000004 -0.000006 0.000000 22 C 0.000855 0.001363 -0.009382 0.001465 -0.000003 0.000020 23 O -0.000012 -0.000013 -0.000698 -0.000238 0.000000 -0.000012 7 8 9 10 11 12 1 C -0.045616 0.004935 -0.006294 -0.031799 0.001301 0.000649 2 C 0.356915 -0.030298 -0.037045 -0.050245 0.002013 0.003062 3 C -0.046942 0.001941 0.002507 0.357061 -0.031080 -0.036943 4 C -0.031889 0.001287 0.000787 -0.044858 0.005045 -0.006792 5 H 0.001878 -0.000262 0.004347 -0.000112 0.000052 -0.000027 6 H -0.000307 0.000053 -0.000025 0.001336 -0.000298 0.005022 7 C 5.114019 0.364131 0.370617 0.329594 -0.033592 -0.038301 8 H 0.364131 0.569798 -0.031447 -0.033305 -0.006467 0.004024 9 H 0.370617 -0.031447 0.589275 -0.037153 0.004075 -0.011583 10 C 0.329594 -0.033305 -0.037153 5.111751 0.364507 0.369621 11 H -0.033592 -0.006467 0.004075 0.364507 0.574895 -0.032909 12 H -0.038301 0.004024 -0.011583 0.369621 -0.032909 0.595076 13 H 0.006013 -0.000101 -0.000156 -0.049064 -0.001434 -0.002261 14 H -0.048392 -0.001120 -0.003114 0.006012 -0.000118 -0.000133 15 O -0.000017 0.000001 0.000000 -0.000011 0.000001 0.000000 16 C -0.019375 -0.004410 0.002617 -0.006532 0.001273 -0.000083 17 C -0.012708 0.001375 0.000022 -0.021755 -0.004870 0.002894 18 H -0.000954 0.001106 0.000010 -0.000055 -0.000041 0.000006 19 H -0.000029 -0.000097 0.000016 -0.001221 0.001856 -0.000014 20 C 0.000746 0.000134 -0.000017 0.000010 -0.000019 0.000003 21 O 0.000038 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000091 -0.000024 0.000004 0.001030 0.000113 -0.000026 23 O -0.000002 0.000000 0.000000 0.000098 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.006289 -0.044115 0.000282 -0.007921 -0.005325 0.000265 2 C 0.000074 0.358205 -0.000231 0.241125 -0.023439 -0.002977 3 C 0.359972 0.000329 0.000001 -0.019443 0.256646 0.000974 4 C -0.043821 0.006199 0.000032 -0.001943 -0.012281 -0.000017 5 H -0.000223 -0.002847 0.000003 0.001121 0.000081 -0.000004 6 H -0.002255 -0.000206 0.000000 -0.000008 0.001635 0.000002 7 C 0.006013 -0.048392 -0.000017 -0.019375 -0.012708 -0.000954 8 H -0.000101 -0.001120 0.000001 -0.004410 0.001375 0.001106 9 H -0.000156 -0.003114 0.000000 0.002617 0.000022 0.000010 10 C -0.049064 0.006012 -0.000011 -0.006532 -0.021755 -0.000055 11 H -0.001434 -0.000118 0.000001 0.001273 -0.004870 -0.000041 12 H -0.002261 -0.000133 0.000000 -0.000083 0.002894 0.000006 13 H 0.583957 -0.000014 0.000023 0.001038 -0.014330 -0.000027 14 H -0.000014 0.586439 0.000048 -0.020453 0.001742 -0.000101 15 O 0.000023 0.000048 8.328435 -0.091078 -0.087268 0.002244 16 C 0.001038 -0.020453 -0.091078 5.422964 0.237689 0.354448 17 C -0.014330 0.001742 -0.087268 0.237689 5.403027 -0.035830 18 H -0.000027 -0.000101 0.002244 0.354448 -0.035830 0.528809 19 H -0.000060 -0.000069 0.002123 -0.039501 0.350035 -0.004397 20 C -0.000031 -0.000896 0.208605 0.304515 -0.043088 -0.028808 21 O 0.000000 0.001521 -0.053349 -0.067589 0.003170 -0.000133 22 C -0.000647 -0.000051 0.205909 -0.042222 0.301602 0.003680 23 O 0.001356 0.000000 -0.053074 0.003331 -0.069382 -0.000053 19 20 21 22 23 1 C 0.000038 0.001065 -0.000120 0.000855 -0.000012 2 C 0.001999 -0.006335 -0.001967 0.001363 -0.000013 3 C -0.008492 0.001085 -0.000002 -0.009382 -0.000698 4 C 0.000483 0.000359 0.000004 0.001465 -0.000238 5 H 0.000003 0.000011 -0.000006 -0.000003 0.000000 6 H -0.000013 -0.000001 0.000000 0.000020 -0.000012 7 C -0.000029 0.000746 0.000038 0.000091 -0.000002 8 H -0.000097 0.000134 0.000000 -0.000024 0.000000 9 H 0.000016 -0.000017 -0.000001 0.000004 0.000000 10 C -0.001221 0.000010 0.000000 0.001030 0.000098 11 H 0.001856 -0.000019 0.000000 0.000113 0.000000 12 H -0.000014 0.000003 0.000000 -0.000026 -0.000001 13 H -0.000060 -0.000031 0.000000 -0.000647 0.001356 14 H -0.000069 -0.000896 0.001521 -0.000051 0.000000 15 O 0.002123 0.208605 -0.053349 0.205909 -0.053074 16 C -0.039501 0.304515 -0.067589 -0.042222 0.003331 17 C 0.350035 -0.043088 0.003170 0.301602 -0.069382 18 H -0.004397 -0.028808 -0.000133 0.003680 -0.000053 19 H 0.545641 0.003356 -0.000049 -0.025697 -0.000755 20 C 0.003356 4.372717 0.573499 -0.015432 -0.000059 21 O -0.000049 0.573499 7.989376 -0.000062 -0.000019 22 C -0.025697 -0.015432 -0.000062 4.373183 0.571710 23 O -0.000755 -0.000059 -0.000019 0.571710 7.994972 Mulliken charges: 1 1 C -0.152529 2 C -0.109505 3 C -0.110415 4 C -0.136381 5 H 0.164310 6 H 0.158341 7 C -0.265921 8 H 0.158747 9 H 0.152557 10 C -0.264910 11 H 0.155699 12 H 0.148716 13 H 0.155702 14 H 0.161133 15 O -0.462677 16 C -0.249562 17 C -0.229643 18 H 0.181854 19 H 0.174845 20 C 0.628581 21 O -0.444311 22 C 0.632520 23 O -0.447149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011781 2 C 0.051628 3 C 0.045287 4 C 0.021960 7 C 0.045384 10 C 0.039505 15 O -0.462677 16 C -0.067708 17 C -0.054798 20 C 0.628581 21 O -0.444311 22 C 0.632520 23 O -0.447149 APT charges: 1 1 C -0.512196 2 C -0.694725 3 C -0.665901 4 C -0.478359 5 H 0.615985 6 H 0.605500 7 C -0.912924 8 H 0.419226 9 H 0.606482 10 C -0.941834 11 H 0.427923 12 H 0.602407 13 H 0.559062 14 H 0.517360 15 O -0.195269 16 C -0.584307 17 C -0.620982 18 H 0.564618 19 H 0.535951 20 C -0.378390 21 O 0.467261 22 C -0.316399 23 O 0.379512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103789 2 C -0.177366 3 C -0.106839 4 C 0.127141 7 C 0.112784 10 C 0.088495 15 O -0.195269 16 C -0.019689 17 C -0.085031 20 C -0.378390 21 O 0.467261 22 C -0.316399 23 O 0.379512 Electronic spatial extent (au): = 2104.6907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3697 Y= -0.8078 Z= -3.0125 Tot= 7.0923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.0394 YY= -85.9254 ZZ= -71.6134 XY= 0.9158 XZ= -6.4277 YZ= -0.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1533 YY= -7.7326 ZZ= 6.5793 XY= 0.9158 XZ= -6.4277 YZ= -0.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.0547 YYY= -6.7142 ZZZ= -13.1687 XYY= -26.4615 XXY= 6.0715 XXZ= -3.0154 XZZ= 6.3552 YZZ= -1.0890 YYZ= -4.6644 XYZ= 1.7232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1481.9488 YYYY= -883.4444 ZZZZ= -412.8622 XXXY= 18.7924 XXXZ= -37.2905 YYYX= -3.6417 YYYZ= -3.7543 ZZZX= 1.0438 ZZZY= -0.6201 XXYY= -427.2575 XXZZ= -299.3583 YYZZ= -199.8988 XXYZ= 1.1767 YYXZ= -10.2448 ZZXY= 1.3485 N-N= 7.843409073690D+02 E-N=-2.994446128149D+03 KE= 6.054630835397D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 208.386 -17.642 240.384 -25.873 -4.186 164.462 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 -0.003456624 0.123124419 -0.027199415 2 6 0.035618504 -0.051340478 0.026717644 3 6 0.000198358 0.031903316 0.039855437 4 6 0.075795176 -0.093421495 -0.037282080 5 1 -0.006079894 -0.011127320 0.030529060 6 1 -0.013061113 0.002968973 0.030376679 7 6 0.016874266 -0.003048269 -0.007215996 8 1 -0.015121106 -0.003381474 -0.001394113 9 1 0.005292404 0.003161612 0.012520272 10 6 0.008030567 0.013416509 -0.009432819 11 1 -0.013357983 -0.006684925 -0.000741277 12 1 0.006829100 0.001221012 0.011702319 13 1 0.013157931 -0.013419278 0.010408427 14 1 -0.002073747 0.017271228 0.004450286 15 8 0.005662179 0.002649286 -0.018388564 16 6 -0.050670781 0.003181901 -0.015037797 17 6 -0.028084848 0.000333173 -0.014050540 18 1 -0.016241829 -0.017624927 -0.017522531 19 1 -0.020997998 -0.002610216 -0.009536281 20 6 0.003832296 -0.022808779 0.005782182 21 8 -0.014058887 0.047595238 -0.011572163 22 6 -0.015533210 0.020697435 0.007993117 23 8 0.027447239 -0.042056941 -0.010961846 ------------------------------------------------------------------- Cartesian Forces: Max 0.123124419 RMS 0.028394484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082949567 RMS 0.014512317 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02461 -0.00954 0.00153 0.00321 0.00562 Eigenvalues --- 0.01099 0.01148 0.01458 0.01694 0.02128 Eigenvalues --- 0.02203 0.02395 0.02756 0.03011 0.03364 Eigenvalues --- 0.03607 0.03710 0.03857 0.03910 0.04066 Eigenvalues --- 0.04242 0.04408 0.04474 0.04667 0.05250 Eigenvalues --- 0.05669 0.05990 0.06452 0.06898 0.07213 Eigenvalues --- 0.07683 0.08090 0.09781 0.10075 0.10780 Eigenvalues --- 0.11768 0.14582 0.15497 0.17857 0.18112 Eigenvalues --- 0.19720 0.21108 0.21553 0.21748 0.22372 Eigenvalues --- 0.23640 0.25168 0.26125 0.27575 0.28474 Eigenvalues --- 0.28616 0.28897 0.29027 0.29192 0.29395 Eigenvalues --- 0.29553 0.29581 0.29793 0.29932 0.30161 Eigenvalues --- 0.31495 0.75161 0.76005 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D76 D30 1 0.72028 0.58397 0.07820 0.07483 -0.07453 D75 D73 A32 A8 D72 1 0.07411 0.07281 -0.07136 -0.06903 0.06848 RFO step: Lambda0=6.905796574D-02 Lambda=-1.09504803D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.03000822 RMS(Int)= 0.00368006 Iteration 2 RMS(Cart)= 0.00559907 RMS(Int)= 0.00037714 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00037709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01918 0.00000 -0.03856 -0.03839 2.84577 R2 2.87795 -0.08295 0.00000 -0.08108 -0.08074 2.79722 R3 2.11616 -0.01716 0.00000 -0.01093 -0.01093 2.10522 R4 2.88417 0.00170 0.00000 -0.00846 -0.00814 2.87603 R5 2.11840 -0.01695 0.00000 -0.01483 -0.01483 2.10357 R6 4.03262 -0.06442 0.00000 0.24803 0.24786 4.28048 R7 2.88416 -0.01808 0.00000 -0.02109 -0.02101 2.86315 R8 2.88416 0.00570 0.00000 0.00378 0.00349 2.88765 R9 2.11842 -0.01709 0.00000 -0.01274 -0.01274 2.10568 R10 3.97377 -0.06853 0.00000 -0.02245 -0.02248 3.95129 R11 2.11615 -0.01655 0.00000 -0.01225 -0.01225 2.10390 R12 2.11616 -0.01508 0.00000 -0.01211 -0.01211 2.10405 R13 2.11615 -0.01343 0.00000 -0.00703 -0.00703 2.10912 R14 2.87795 0.01695 0.00000 0.01508 0.01512 2.89307 R15 2.11614 -0.01451 0.00000 -0.01046 -0.01046 2.10568 R16 2.11615 -0.01312 0.00000 -0.00927 -0.00927 2.10688 R17 2.70301 -0.02468 0.00000 -0.00698 -0.00703 2.69598 R18 2.70301 -0.02551 0.00000 -0.02245 -0.02265 2.68036 R19 2.87722 -0.00687 0.00000 -0.02110 -0.02131 2.85591 R20 2.11189 -0.01723 0.00000 -0.01262 -0.01262 2.09927 R21 2.88176 -0.01475 0.00000 -0.02470 -0.02453 2.85722 R22 2.11189 -0.01618 0.00000 -0.01106 -0.01106 2.10083 R23 2.88176 -0.01331 0.00000 -0.00682 -0.00690 2.87486 R24 2.31929 -0.05061 0.00000 -0.01340 -0.01340 2.30589 R25 2.31929 -0.05093 0.00000 -0.01339 -0.01339 2.30591 A1 1.91767 0.01438 0.00000 0.01419 0.01468 1.93235 A2 1.91065 0.00706 0.00000 0.01637 0.01577 1.92642 A3 1.92433 0.00165 0.00000 0.01956 0.01865 1.94298 A4 1.90352 0.00216 0.00000 0.02828 0.02655 1.93007 A5 1.91765 0.01107 0.00000 0.03941 0.03825 1.95590 A6 2.15877 -0.02342 0.00000 -0.04238 -0.04236 2.11641 A7 1.91767 0.00169 0.00000 0.02551 0.02404 1.94171 A8 1.79601 0.00710 0.00000 -0.03476 -0.03448 1.76153 A9 1.75740 0.00262 0.00000 -0.01508 -0.01436 1.74305 A10 1.90353 -0.00258 0.00000 0.00036 -0.00028 1.90325 A11 1.91767 0.01357 0.00000 0.01284 0.01267 1.93034 A12 2.04414 -0.01753 0.00000 -0.00654 -0.00586 2.03827 A13 1.91768 0.00169 0.00000 0.01045 0.01070 1.92838 A14 1.79068 0.01032 0.00000 0.00748 0.00752 1.79820 A15 1.88467 -0.00522 0.00000 -0.02391 -0.02423 1.86045 A16 1.91766 0.01529 0.00000 0.02914 0.02911 1.94676 A17 1.92433 -0.00066 0.00000 0.01642 0.01494 1.93928 A18 1.91069 0.01150 0.00000 0.02283 0.02164 1.93233 A19 1.91064 0.00251 0.00000 0.00766 0.00747 1.91811 A20 1.91071 -0.00054 0.00000 -0.01276 -0.01277 1.89794 A21 1.91766 -0.00800 0.00000 0.00030 0.00061 1.91827 A22 1.87568 -0.00248 0.00000 -0.00160 -0.00153 1.87415 A23 1.92430 0.00501 0.00000 0.00438 0.00433 1.92863 A24 1.92435 0.00365 0.00000 0.00190 0.00171 1.92605 A25 1.91767 -0.00476 0.00000 0.00067 0.00035 1.91802 A26 1.91071 -0.00007 0.00000 -0.00013 0.00004 1.91075 A27 1.91063 0.00031 0.00000 -0.00166 -0.00164 1.90899 A28 1.92436 0.00516 0.00000 0.00388 0.00398 1.92834 A29 1.92431 0.00149 0.00000 -0.00211 -0.00203 1.92229 A30 1.87566 -0.00205 0.00000 -0.00071 -0.00075 1.87490 A31 1.92938 -0.00043 0.00000 -0.00048 -0.00061 1.92877 A32 1.69135 0.00923 0.00000 -0.03211 -0.03244 1.65890 A33 2.17811 -0.01382 0.00000 0.00074 0.00121 2.17932 A34 1.84233 0.00030 0.00000 -0.02182 -0.02193 1.82039 A35 1.93810 0.00674 0.00000 0.02425 0.02407 1.96217 A36 1.84594 -0.00698 0.00000 0.00440 0.00395 1.84989 A37 1.93220 0.00489 0.00000 0.01987 0.01948 1.95168 A38 1.94544 -0.00306 0.00000 0.03244 0.03242 1.97785 A39 1.96269 -0.00728 0.00000 -0.02977 -0.02999 1.93270 A40 1.83321 0.00203 0.00000 -0.01998 -0.02003 1.81318 A41 1.93810 0.01019 0.00000 0.01000 0.01019 1.94829 A42 1.84594 -0.00291 0.00000 -0.00269 -0.00237 1.84357 A43 1.93220 0.00079 0.00000 0.01023 0.00973 1.94193 A44 1.90176 0.00668 0.00000 -0.00102 -0.00076 1.90100 A45 2.14587 -0.01013 0.00000 -0.00995 -0.01008 2.13578 A46 2.23556 0.00345 0.00000 0.01097 0.01084 2.24639 A47 1.90176 0.00364 0.00000 -0.00021 -0.00033 1.90143 A48 2.14587 -0.00987 0.00000 -0.00385 -0.00380 2.14206 A49 2.23556 0.00624 0.00000 0.00406 0.00412 2.23967 D1 -1.03920 0.00248 0.00000 0.03444 0.03503 -1.00418 D2 3.14105 -0.00773 0.00000 -0.03868 -0.03937 3.10168 D3 1.07181 -0.00393 0.00000 -0.02197 -0.02167 1.05015 D4 1.07643 0.01812 0.00000 0.07805 0.07878 1.15521 D5 -1.02650 0.00790 0.00000 0.00492 0.00438 -1.02212 D6 -3.09573 0.01170 0.00000 0.02163 0.02208 -3.07365 D7 0.00091 -0.00386 0.00000 -0.01810 -0.01780 -0.01688 D8 2.10837 0.01987 0.00000 0.03958 0.03999 2.14836 D9 -2.10650 -0.02296 0.00000 -0.06012 -0.06023 -2.16673 D10 0.00096 0.00077 0.00000 -0.00244 -0.00245 -0.00149 D11 -3.12947 -0.01201 0.00000 -0.03360 -0.03406 3.11965 D12 -1.07758 -0.01386 0.00000 -0.03851 -0.03905 -1.11663 D13 1.03812 -0.01474 0.00000 -0.04409 -0.04463 0.99349 D14 -1.02655 0.00397 0.00000 0.04806 0.04840 -0.97815 D15 1.02534 0.00212 0.00000 0.04315 0.04340 1.06875 D16 3.14104 0.00123 0.00000 0.03757 0.03783 -3.10432 D17 0.83346 0.01065 0.00000 0.02456 0.02468 0.85814 D18 2.88536 0.00880 0.00000 0.01965 0.01969 2.90504 D19 -1.28213 0.00791 0.00000 0.01407 0.01411 -1.26802 D20 -0.92702 0.00982 0.00000 0.03125 0.03058 -0.89643 D21 -3.05015 0.00041 0.00000 0.02683 0.02635 -3.02379 D22 0.96719 0.00556 0.00000 0.02036 0.02018 0.98737 D23 1.23267 0.00275 0.00000 0.00715 0.00754 1.24020 D24 -0.89046 -0.00667 0.00000 0.00273 0.00331 -0.88716 D25 3.12687 -0.00151 0.00000 -0.00374 -0.00287 3.12400 D26 -3.07019 0.00759 0.00000 0.01884 0.01859 -3.05160 D27 1.08987 -0.00182 0.00000 0.01442 0.01436 1.10423 D28 -1.17598 0.00334 0.00000 0.00795 0.00818 -1.16780 D29 1.03811 0.00021 0.00000 -0.01120 -0.01132 1.02679 D30 -1.07755 -0.01597 0.00000 -0.06449 -0.06481 -1.14236 D31 3.14108 0.00900 0.00000 0.00973 0.00965 -3.13246 D32 1.02541 -0.00718 0.00000 -0.04356 -0.04383 0.98158 D33 -0.98415 -0.00011 0.00000 -0.01698 -0.01709 -1.00124 D34 -3.09981 -0.01629 0.00000 -0.07027 -0.07058 3.11279 D35 -1.03920 0.01358 0.00000 0.02754 0.02734 -1.01186 D36 3.12827 0.01026 0.00000 0.02240 0.02217 -3.13275 D37 1.07641 0.01261 0.00000 0.02429 0.02402 1.10043 D38 3.14103 -0.00250 0.00000 0.00513 0.00517 -3.13698 D39 1.02531 -0.00583 0.00000 -0.00001 0.00000 1.02531 D40 -1.02654 -0.00348 0.00000 0.00189 0.00185 -1.02470 D41 1.13987 -0.00240 0.00000 0.02435 0.02464 1.16452 D42 -0.97585 -0.00573 0.00000 0.01921 0.01947 -0.95637 D43 -3.02770 -0.00338 0.00000 0.02111 0.02132 -3.00638 D44 1.04678 -0.00807 0.00000 0.00738 0.00716 1.05395 D45 -3.04685 -0.00256 0.00000 0.02311 0.02246 -3.02440 D46 -0.94417 -0.00434 0.00000 0.00629 0.00618 -0.93799 D47 -1.03668 -0.00265 0.00000 0.00515 0.00537 -1.03131 D48 1.15287 0.00285 0.00000 0.02088 0.02066 1.17353 D49 -3.02763 0.00108 0.00000 0.00406 0.00438 -3.02325 D50 -3.06174 -0.00729 0.00000 -0.00041 -0.00025 -3.06199 D51 -0.87219 -0.00178 0.00000 0.01532 0.01504 -0.85715 D52 1.23050 -0.00355 0.00000 -0.00150 -0.00124 1.22926 D53 0.00090 0.00128 0.00000 0.01803 0.01787 0.01878 D54 2.10841 0.00142 0.00000 0.02078 0.02070 2.12911 D55 -2.10647 0.00301 0.00000 0.02101 0.02098 -2.08549 D56 -2.10647 0.00011 0.00000 0.00550 0.00537 -2.10111 D57 0.00104 0.00025 0.00000 0.00826 0.00820 0.00923 D58 2.06934 0.00184 0.00000 0.00849 0.00847 2.07781 D59 2.10839 -0.00221 0.00000 0.00358 0.00349 2.11189 D60 -2.06728 -0.00206 0.00000 0.00633 0.00632 -2.06096 D61 0.00102 -0.00047 0.00000 0.00656 0.00660 0.00762 D62 0.00000 -0.00027 0.00000 0.00274 0.00283 0.00283 D63 3.14159 0.00001 0.00000 -0.00023 -0.00009 3.14150 D64 0.00000 -0.00101 0.00000 0.00636 0.00631 0.00631 D65 -3.14159 -0.00277 0.00000 0.00008 0.00000 -3.14159 D66 -0.09184 0.00063 0.00000 -0.00981 -0.00987 -0.10171 D67 -2.29498 0.00473 0.00000 -0.00305 -0.00329 -2.29826 D68 1.89117 -0.00005 0.00000 -0.01924 -0.01927 1.87190 D69 2.20314 -0.00660 0.00000 -0.01670 -0.01685 2.18629 D70 0.00000 -0.00250 0.00000 -0.00994 -0.01027 -0.01027 D71 -2.09703 -0.00729 0.00000 -0.02613 -0.02625 -2.12328 D72 -1.98302 -0.00126 0.00000 0.02324 0.02331 -1.95971 D73 2.09703 0.00284 0.00000 0.03000 0.02989 2.12692 D74 0.00000 -0.00194 0.00000 0.01381 0.01390 0.01390 D75 -1.78064 -0.00639 0.00000 0.03065 0.03081 -1.74982 D76 1.36095 -0.00668 0.00000 0.03382 0.03398 1.39493 D77 0.00000 0.00142 0.00000 -0.01058 -0.01072 -0.01072 D78 -3.14159 0.00112 0.00000 -0.00741 -0.00756 3.13403 D79 2.10089 0.00799 0.00000 0.03212 0.03224 2.13313 D80 -1.04070 0.00770 0.00000 0.03528 0.03540 -1.00531 D81 2.05957 -0.00199 0.00000 0.01360 0.01361 2.07319 D82 -1.08202 -0.00012 0.00000 0.02030 0.02038 -1.06164 D83 0.00000 0.00186 0.00000 -0.01272 -0.01274 -0.01274 D84 3.14159 0.00373 0.00000 -0.00602 -0.00598 3.13562 D85 -2.10089 -0.00906 0.00000 -0.02873 -0.02900 -2.12989 D86 1.04070 -0.00719 0.00000 -0.02203 -0.02223 1.01847 Item Value Threshold Converged? Maximum Force 0.082950 0.000015 NO RMS Force 0.014512 0.000010 NO Maximum Displacement 0.125287 0.000060 NO RMS Displacement 0.032747 0.000040 NO Predicted change in Energy=-1.197137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263060 1.028086 0.579606 2 6 0 0.241337 0.974600 0.538202 3 6 0 -0.579638 3.408428 0.600696 4 6 0 -1.736719 2.430301 0.601917 5 1 0 -1.694928 0.468249 -0.281295 6 1 0 -2.425796 2.634395 -0.248396 7 6 0 0.770408 1.727924 -0.673760 8 1 0 1.883460 1.700500 -0.680810 9 1 0 0.418321 1.211834 -1.598619 10 6 0 0.269835 3.174489 -0.647782 11 1 0 1.128648 3.884447 -0.651232 12 1 0 -0.341433 3.385529 -1.555992 13 1 0 -0.953352 4.457832 0.627142 14 1 0 0.623413 -0.070669 0.561963 15 8 0 0.107849 2.071275 4.129179 16 6 0 1.495808 1.884162 2.190424 17 6 0 0.807411 3.229091 2.155020 18 1 0 2.602874 1.974126 2.170967 19 1 0 1.540741 4.064143 2.126453 20 6 0 1.009487 1.200303 3.448163 21 8 0 1.297516 0.094230 3.875471 22 6 0 -0.045188 3.286360 3.413661 23 8 0 -0.767580 4.191695 3.797704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505917 0.000000 3 C 2.476598 2.569324 0.000000 4 C 1.480223 2.456794 1.515114 0.000000 5 H 1.114037 2.162659 3.265950 2.152082 0.000000 6 H 2.148900 3.238403 2.174484 1.113334 2.286359 7 C 2.489115 1.521928 2.504188 2.899374 2.796192 8 H 3.455630 2.170136 3.259774 3.909437 3.805643 9 H 2.757801 2.157222 3.264648 3.312283 2.598862 10 C 2.909174 2.499376 1.528080 2.478270 3.364274 11 H 3.923523 3.266387 2.170751 3.448950 4.447454 12 H 3.311754 3.246206 2.169924 2.741506 3.459382 13 H 3.444029 3.683490 1.114276 2.173748 4.158361 14 H 2.183198 1.113164 3.681432 3.438993 2.525118 15 O 3.945517 3.757077 3.835468 3.996613 5.027125 16 C 3.307409 2.265134 3.026235 3.642918 4.277266 17 C 3.407815 2.831478 2.090931 3.085902 4.451919 18 H 4.286358 3.040037 3.827709 4.637034 5.172268 19 H 4.412672 3.708943 2.693307 3.966786 5.403448 20 C 3.663707 3.018089 3.938172 4.141939 4.664614 21 O 4.276840 3.609422 5.023123 5.037854 5.135496 22 C 3.822942 3.700621 2.865888 3.391168 4.931135 23 O 4.539832 4.689558 3.296921 3.775551 5.600201 6 7 8 9 10 6 H 0.000000 7 C 3.349379 0.000000 8 H 4.430444 1.113413 0.000000 9 H 3.454820 1.116099 1.796608 0.000000 10 C 2.778063 1.530947 2.185754 2.185898 0.000000 11 H 3.789324 2.186193 2.310897 2.923177 1.114277 12 H 2.572660 2.182242 2.924965 2.303040 1.114914 13 H 2.501915 3.480818 4.166668 4.167972 2.183709 14 H 4.155927 2.187133 2.503845 2.520910 3.481314 15 O 5.089168 4.860566 5.140648 5.800233 4.905373 16 C 4.678639 2.958744 2.903100 3.996229 3.350129 17 C 4.072309 3.202635 3.396528 4.279079 2.854412 18 H 5.619323 3.392789 2.953821 4.423023 3.850881 19 H 4.839163 3.727268 3.685782 4.824069 3.178532 20 C 5.246173 4.162426 4.249993 5.081300 4.606653 21 O 6.109154 4.862335 4.866531 5.655765 5.568118 22 C 4.416222 4.449824 4.795761 5.444396 4.075178 23 O 4.641743 5.331938 5.769848 6.277437 4.676888 11 12 13 14 15 11 H 0.000000 12 H 1.796844 0.000000 13 H 2.509528 2.508057 0.000000 14 H 4.167739 4.166769 4.795597 0.000000 15 O 5.213632 5.852375 4.368761 4.192704 0.000000 16 C 3.494418 4.434545 3.881496 2.689669 2.391697 17 C 2.899610 3.887921 2.635243 3.668801 2.393163 18 H 3.713149 4.954919 4.604230 3.269303 3.173198 19 H 2.813831 4.190882 2.936566 4.515062 3.167904 20 C 4.901415 5.625101 4.735228 3.177196 1.426649 21 O 5.906379 6.558933 5.887196 3.385401 2.321289 22 C 4.273050 4.979463 3.156232 4.455205 1.418385 23 O 4.845938 5.430798 3.187131 5.529251 2.317850 16 17 18 19 20 16 C 0.000000 17 C 1.511283 0.000000 18 H 1.110886 2.190634 0.000000 19 H 2.181382 1.111710 2.344841 0.000000 20 C 1.511978 2.414339 2.183784 3.198550 0.000000 21 O 2.466285 3.609364 2.853647 4.344932 1.220226 22 C 2.416016 1.521309 3.206006 2.185639 2.337768 23 O 3.609845 2.470954 4.350154 2.852664 3.496937 21 22 23 21 O 0.000000 22 C 3.493682 0.000000 23 O 4.589105 1.220234 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 -1.373983 -0.601120 1.617600 2 6 0 -1.127466 -1.322629 0.318970 3 6 0 -1.377109 1.203444 -0.078595 4 6 0 -1.531357 0.852574 1.387238 5 1 0 -2.263165 -1.027794 2.135657 6 1 0 -2.507652 1.217277 1.778839 7 6 0 -2.263702 -1.065157 -0.660285 8 1 0 -2.058980 -1.584852 -1.623454 9 1 0 -3.203322 -1.497749 -0.241175 10 6 0 -2.425400 0.440240 -0.887072 11 1 0 -2.312379 0.686123 -1.967989 12 1 0 -3.444208 0.768224 -0.574838 13 1 0 -1.488959 2.301314 -0.232804 14 1 0 -0.965104 -2.413360 0.470884 15 8 0 2.296070 0.221301 0.425357 16 6 0 0.669860 -0.838642 -0.971847 17 6 0 0.419113 0.651505 -0.995624 18 1 0 0.853766 -1.253642 -1.985761 19 1 0 0.475837 1.060158 -2.027945 20 6 0 1.854561 -1.047110 -0.055822 21 8 0 2.398552 -2.091991 0.262373 22 6 0 1.488104 1.261310 -0.101322 23 8 0 1.670182 2.437916 0.165914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957782 0.7382781 0.5845658 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.7325669307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.56D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006885 0.000936 -0.001506 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.541763403 A.U. after 16 cycles NFock= 16 Conv=0.71D-09 -V/T= 2.0112 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 0.000173558 0.106886516 -0.025496494 2 6 0.031479502 -0.046150683 0.023796061 3 6 0.005091390 0.028596619 0.040428455 4 6 0.063577626 -0.079310892 -0.037657061 5 1 -0.005665920 -0.012626347 0.028637193 6 1 -0.013258781 0.004471042 0.028953860 7 6 0.013945648 0.000389972 -0.003830212 8 1 -0.012002759 -0.002777677 -0.001307407 9 1 0.004055211 0.002402117 0.010030652 10 6 0.007568677 0.009129196 -0.006677416 11 1 -0.010534316 -0.005294428 -0.000813563 12 1 0.005350086 0.001018152 0.009504736 13 1 0.011025331 -0.010762882 0.008372020 14 1 -0.001147913 0.013854518 0.003861390 15 8 0.003952374 0.001733829 -0.015128961 16 6 -0.046010012 0.003521774 -0.013894507 17 6 -0.028669219 0.001059029 -0.016475309 18 1 -0.012739838 -0.016665062 -0.016829423 19 1 -0.017936760 -0.001638337 -0.009010445 20 6 0.002629679 -0.017242095 0.003926739 21 8 -0.010599657 0.035503625 -0.008758795 22 6 -0.011985806 0.014811356 0.005605656 23 8 0.021701899 -0.030909342 -0.007237169 ------------------------------------------------------------------- Cartesian Forces: Max 0.106886516 RMS 0.024647658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066831820 RMS 0.012380819 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02722 -0.00986 0.00154 0.00321 0.00563 Eigenvalues --- 0.01099 0.01148 0.01470 0.01693 0.02132 Eigenvalues --- 0.02202 0.02394 0.02754 0.03007 0.03367 Eigenvalues --- 0.03605 0.03706 0.03857 0.03909 0.04068 Eigenvalues --- 0.04239 0.04406 0.04474 0.04674 0.05279 Eigenvalues --- 0.05665 0.05967 0.06461 0.06898 0.07220 Eigenvalues --- 0.07682 0.08080 0.09783 0.10074 0.10769 Eigenvalues --- 0.11764 0.14573 0.15494 0.17942 0.18258 Eigenvalues --- 0.19747 0.21109 0.21549 0.21754 0.22390 Eigenvalues --- 0.23638 0.25169 0.26127 0.27573 0.28474 Eigenvalues --- 0.28608 0.28895 0.29029 0.29193 0.29396 Eigenvalues --- 0.29553 0.29586 0.29793 0.29932 0.30161 Eigenvalues --- 0.31533 0.75161 0.76027 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D76 A32 1 0.75252 0.53072 0.08627 0.08023 -0.07833 D75 D30 A8 D73 D72 1 0.07748 -0.07655 -0.07556 0.07201 0.06828 RFO step: Lambda0=6.057543537D-02 Lambda=-9.43168151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03330269 RMS(Int)= 0.00374157 Iteration 2 RMS(Cart)= 0.00567098 RMS(Int)= 0.00042744 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00042740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84577 -0.01503 0.00000 -0.03722 -0.03695 2.80882 R2 2.79722 -0.06683 0.00000 -0.06107 -0.06067 2.73655 R3 2.10522 -0.01359 0.00000 -0.00951 -0.00951 2.09571 R4 2.87603 0.00168 0.00000 -0.00794 -0.00757 2.86846 R5 2.10357 -0.01332 0.00000 -0.01251 -0.01251 2.09107 R6 4.28048 -0.05831 0.00000 0.24833 0.24816 4.52864 R7 2.86315 -0.01435 0.00000 -0.01929 -0.01924 2.84391 R8 2.88765 0.00519 0.00000 0.00400 0.00369 2.89134 R9 2.10568 -0.01364 0.00000 -0.01095 -0.01095 2.09473 R10 3.95129 -0.06502 0.00000 -0.05534 -0.05542 3.89587 R11 2.10390 -0.01309 0.00000 -0.01084 -0.01084 2.09305 R12 2.10405 -0.01192 0.00000 -0.01027 -0.01027 2.09377 R13 2.10912 -0.01070 0.00000 -0.00577 -0.00577 2.10335 R14 2.89307 0.01427 0.00000 0.01345 0.01353 2.90661 R15 2.10568 -0.01149 0.00000 -0.00873 -0.00873 2.09695 R16 2.10688 -0.01048 0.00000 -0.00830 -0.00830 2.09858 R17 2.69598 -0.01944 0.00000 -0.00406 -0.00412 2.69186 R18 2.68036 -0.02005 0.00000 -0.02039 -0.02058 2.65978 R19 2.85591 -0.00524 0.00000 -0.02059 -0.02092 2.83499 R20 2.09927 -0.01375 0.00000 -0.01115 -0.01115 2.08812 R21 2.85722 -0.01142 0.00000 -0.02267 -0.02251 2.83471 R22 2.10083 -0.01283 0.00000 -0.00937 -0.00937 2.09146 R23 2.87486 -0.01015 0.00000 -0.00418 -0.00425 2.87060 R24 2.30589 -0.03775 0.00000 -0.00995 -0.00995 2.29594 R25 2.30591 -0.03806 0.00000 -0.01000 -0.01000 2.29591 A1 1.93235 0.01256 0.00000 0.01271 0.01333 1.94568 A2 1.92642 0.00609 0.00000 0.01999 0.01920 1.94562 A3 1.94298 0.00196 0.00000 0.02131 0.02018 1.96315 A4 1.93007 0.00119 0.00000 0.02801 0.02590 1.95598 A5 1.95590 0.00947 0.00000 0.03778 0.03648 1.99238 A6 2.11641 -0.02083 0.00000 -0.04792 -0.04780 2.06861 A7 1.94171 0.00219 0.00000 0.02448 0.02295 1.96466 A8 1.76153 0.00544 0.00000 -0.03789 -0.03760 1.72393 A9 1.74305 0.00269 0.00000 -0.01027 -0.00955 1.73349 A10 1.90325 -0.00259 0.00000 0.00002 -0.00075 1.90250 A11 1.93034 0.01139 0.00000 0.01018 0.01005 1.94039 A12 2.03827 -0.01460 0.00000 -0.00371 -0.00296 2.03531 A13 1.92838 0.00220 0.00000 0.01067 0.01098 1.93937 A14 1.79820 0.00884 0.00000 0.00943 0.00952 1.80772 A15 1.86045 -0.00510 0.00000 -0.02602 -0.02640 1.83405 A16 1.94676 0.01280 0.00000 0.02679 0.02670 1.97346 A17 1.93928 -0.00030 0.00000 0.01723 0.01561 1.95488 A18 1.93233 0.00988 0.00000 0.02457 0.02323 1.95556 A19 1.91811 0.00205 0.00000 0.00695 0.00668 1.92479 A20 1.89794 -0.00056 0.00000 -0.01324 -0.01325 1.88469 A21 1.91827 -0.00632 0.00000 0.00265 0.00307 1.92134 A22 1.87415 -0.00199 0.00000 -0.00155 -0.00146 1.87269 A23 1.92863 0.00393 0.00000 0.00327 0.00322 1.93185 A24 1.92605 0.00298 0.00000 0.00159 0.00133 1.92739 A25 1.91802 -0.00344 0.00000 0.00163 0.00136 1.91937 A26 1.91075 -0.00011 0.00000 -0.00059 -0.00040 1.91035 A27 1.90899 0.00004 0.00000 -0.00128 -0.00131 1.90768 A28 1.92834 0.00387 0.00000 0.00269 0.00279 1.93113 A29 1.92229 0.00128 0.00000 -0.00201 -0.00195 1.92034 A30 1.87490 -0.00161 0.00000 -0.00054 -0.00058 1.87432 A31 1.92877 -0.00010 0.00000 -0.00077 -0.00092 1.92785 A32 1.65890 0.00830 0.00000 -0.03257 -0.03296 1.62595 A33 2.17932 -0.01248 0.00000 -0.00143 -0.00088 2.17844 A34 1.82039 -0.00026 0.00000 -0.02131 -0.02138 1.79902 A35 1.96217 0.00571 0.00000 0.02458 0.02434 1.98650 A36 1.84989 -0.00529 0.00000 0.00509 0.00468 1.85457 A37 1.95168 0.00441 0.00000 0.01960 0.01911 1.97079 A38 1.97785 -0.00221 0.00000 0.03626 0.03616 2.01401 A39 1.93270 -0.00717 0.00000 -0.03348 -0.03369 1.89901 A40 1.81318 0.00188 0.00000 -0.01889 -0.01889 1.79428 A41 1.94829 0.00900 0.00000 0.00953 0.00978 1.95807 A42 1.84357 -0.00249 0.00000 -0.00281 -0.00249 1.84108 A43 1.94193 0.00072 0.00000 0.00930 0.00875 1.95068 A44 1.90100 0.00506 0.00000 -0.00149 -0.00125 1.89975 A45 2.13578 -0.00796 0.00000 -0.00927 -0.00939 2.12639 A46 2.24639 0.00290 0.00000 0.01075 0.01063 2.25702 A47 1.90143 0.00284 0.00000 -0.00027 -0.00041 1.90102 A48 2.14206 -0.00774 0.00000 -0.00244 -0.00239 2.13968 A49 2.23967 0.00488 0.00000 0.00267 0.00273 2.24240 D1 -1.00418 0.00324 0.00000 0.03908 0.03963 -0.96455 D2 3.10168 -0.00752 0.00000 -0.04194 -0.04270 3.05898 D3 1.05015 -0.00365 0.00000 -0.02430 -0.02400 1.02615 D4 1.15521 0.01879 0.00000 0.08923 0.09001 1.24522 D5 -1.02212 0.00804 0.00000 0.00821 0.00768 -1.01444 D6 -3.07365 0.01191 0.00000 0.02584 0.02638 -3.04727 D7 -0.01688 -0.00349 0.00000 -0.01935 -0.01898 -0.03587 D8 2.14836 0.01854 0.00000 0.04495 0.04538 2.19374 D9 -2.16673 -0.02166 0.00000 -0.06918 -0.06928 -2.23601 D10 -0.00149 0.00037 0.00000 -0.00488 -0.00492 -0.00641 D11 3.11965 -0.01094 0.00000 -0.03607 -0.03652 3.08313 D12 -1.11663 -0.01250 0.00000 -0.04170 -0.04224 -1.15887 D13 0.99349 -0.01307 0.00000 -0.04640 -0.04699 0.94650 D14 -0.97815 0.00385 0.00000 0.05178 0.05208 -0.92607 D15 1.06875 0.00230 0.00000 0.04615 0.04637 1.11512 D16 -3.10432 0.00173 0.00000 0.04145 0.04162 -3.06270 D17 0.85814 0.01000 0.00000 0.03054 0.03063 0.88877 D18 2.90504 0.00845 0.00000 0.02492 0.02491 2.92996 D19 -1.26802 0.00788 0.00000 0.02021 0.02016 -1.24786 D20 -0.89643 0.00841 0.00000 0.02899 0.02817 -0.86827 D21 -3.02379 0.00024 0.00000 0.02553 0.02492 -2.99888 D22 0.98737 0.00529 0.00000 0.02093 0.02058 1.00795 D23 1.24020 0.00177 0.00000 0.00467 0.00517 1.24537 D24 -0.88716 -0.00640 0.00000 0.00121 0.00192 -0.88524 D25 3.12400 -0.00135 0.00000 -0.00339 -0.00242 3.12158 D26 -3.05160 0.00636 0.00000 0.01704 0.01674 -3.03486 D27 1.10423 -0.00180 0.00000 0.01358 0.01349 1.11772 D28 -1.16780 0.00324 0.00000 0.00898 0.00915 -1.15864 D29 1.02679 -0.00037 0.00000 -0.01185 -0.01194 1.01485 D30 -1.14236 -0.01656 0.00000 -0.07174 -0.07204 -1.21441 D31 -3.13246 0.00794 0.00000 0.00793 0.00782 -3.12463 D32 0.98158 -0.00825 0.00000 -0.05196 -0.05228 0.92930 D33 -1.00124 -0.00059 0.00000 -0.02165 -0.02176 -1.02300 D34 3.11279 -0.01678 0.00000 -0.08154 -0.08186 3.03093 D35 -1.01186 0.01135 0.00000 0.02493 0.02473 -0.98712 D36 -3.13275 0.00882 0.00000 0.02092 0.02066 -3.11209 D37 1.10043 0.01080 0.00000 0.02266 0.02235 1.12277 D38 -3.13698 -0.00252 0.00000 0.00546 0.00554 -3.13144 D39 1.02531 -0.00505 0.00000 0.00146 0.00146 1.02678 D40 -1.02470 -0.00307 0.00000 0.00319 0.00315 -1.02154 D41 1.16452 -0.00209 0.00000 0.02604 0.02639 1.19091 D42 -0.95637 -0.00462 0.00000 0.02203 0.02231 -0.93406 D43 -3.00638 -0.00264 0.00000 0.02377 0.02400 -2.98238 D44 1.05395 -0.00679 0.00000 0.01186 0.01165 1.06560 D45 -3.02440 -0.00227 0.00000 0.02597 0.02522 -2.99918 D46 -0.93799 -0.00391 0.00000 0.00937 0.00925 -0.92874 D47 -1.03131 -0.00178 0.00000 0.00718 0.00746 -1.02385 D48 1.17353 0.00273 0.00000 0.02129 0.02103 1.19456 D49 -3.02325 0.00109 0.00000 0.00469 0.00506 -3.01819 D50 -3.06199 -0.00613 0.00000 0.00158 0.00178 -3.06022 D51 -0.85715 -0.00161 0.00000 0.01568 0.01534 -0.84181 D52 1.22926 -0.00325 0.00000 -0.00091 -0.00063 1.22863 D53 0.01878 0.00119 0.00000 0.01992 0.01970 0.03848 D54 2.12911 0.00131 0.00000 0.02200 0.02190 2.15102 D55 -2.08549 0.00252 0.00000 0.02175 0.02170 -2.06379 D56 -2.10111 0.00023 0.00000 0.00733 0.00713 -2.09398 D57 0.00923 0.00034 0.00000 0.00941 0.00933 0.01856 D58 2.07781 0.00156 0.00000 0.00916 0.00913 2.08693 D59 2.11189 -0.00165 0.00000 0.00620 0.00607 2.11796 D60 -2.06096 -0.00153 0.00000 0.00828 0.00828 -2.05268 D61 0.00762 -0.00032 0.00000 0.00803 0.00807 0.01569 D62 0.00283 -0.00051 0.00000 0.00164 0.00175 0.00458 D63 3.14150 -0.00030 0.00000 -0.00196 -0.00179 3.13971 D64 0.00631 -0.00051 0.00000 0.00840 0.00832 0.01464 D65 -3.14159 -0.00208 0.00000 0.00182 0.00169 -3.13990 D66 -0.10171 0.00012 0.00000 -0.01036 -0.01049 -0.11220 D67 -2.29826 0.00421 0.00000 -0.00194 -0.00222 -2.30048 D68 1.87190 -0.00018 0.00000 -0.01685 -0.01690 1.85500 D69 2.18629 -0.00673 0.00000 -0.02066 -0.02089 2.16540 D70 -0.01027 -0.00263 0.00000 -0.01225 -0.01262 -0.02288 D71 -2.12328 -0.00702 0.00000 -0.02716 -0.02730 -2.15059 D72 -1.95971 -0.00137 0.00000 0.02181 0.02184 -1.93787 D73 2.12692 0.00272 0.00000 0.03023 0.03011 2.15703 D74 0.01390 -0.00167 0.00000 0.01532 0.01542 0.02933 D75 -1.74982 -0.00593 0.00000 0.02991 0.03014 -1.71969 D76 1.39493 -0.00613 0.00000 0.03386 0.03408 1.42901 D77 -0.01072 0.00136 0.00000 -0.01097 -0.01114 -0.02186 D78 3.13403 0.00116 0.00000 -0.00703 -0.00720 3.12683 D79 2.13313 0.00755 0.00000 0.03445 0.03456 2.16768 D80 -1.00531 0.00735 0.00000 0.03839 0.03850 -0.96681 D81 2.07319 -0.00137 0.00000 0.01610 0.01604 2.08922 D82 -1.06164 0.00037 0.00000 0.02318 0.02320 -1.03844 D83 -0.01274 0.00135 0.00000 -0.01487 -0.01489 -0.02763 D84 3.13562 0.00309 0.00000 -0.00780 -0.00773 3.12789 D85 -2.12989 -0.00840 0.00000 -0.02991 -0.03021 -2.16009 D86 1.01847 -0.00666 0.00000 -0.02284 -0.02304 0.99543 Item Value Threshold Converged? Maximum Force 0.066832 0.000015 NO RMS Force 0.012381 0.000010 NO Maximum Displacement 0.135011 0.000060 NO RMS Displacement 0.035741 0.000040 NO Predicted change in Energy=-1.185358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267564 1.041620 0.564905 2 6 0 0.212561 0.936393 0.478660 3 6 0 -0.553496 3.399098 0.612803 4 6 0 -1.699065 2.423142 0.612357 5 1 0 -1.763173 0.470192 -0.246101 6 1 0 -2.441151 2.653509 -0.176951 7 6 0 0.772012 1.714481 -0.698493 8 1 0 1.878913 1.665682 -0.699940 9 1 0 0.417951 1.225110 -1.633388 10 6 0 0.292587 3.174876 -0.642133 11 1 0 1.157136 3.870454 -0.634141 12 1 0 -0.314870 3.410717 -1.541374 13 1 0 -0.918095 4.444493 0.667117 14 1 0 0.596137 -0.100591 0.523096 15 8 0 0.087227 2.069979 4.106527 16 6 0 1.532855 1.913755 2.223532 17 6 0 0.807530 3.224992 2.151473 18 1 0 2.633377 2.010838 2.202879 19 1 0 1.502473 4.085464 2.112142 20 6 0 1.030412 1.223073 3.456703 21 8 0 1.327634 0.133170 3.903802 22 6 0 -0.074298 3.269171 3.387581 23 8 0 -0.827678 4.151712 3.747623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486365 0.000000 3 C 2.463715 2.582587 0.000000 4 C 1.448119 2.425410 1.504932 0.000000 5 H 1.109004 2.155492 3.283219 2.134262 0.000000 6 H 2.127403 3.228080 2.177811 1.107596 2.287205 7 C 2.491744 1.517924 2.512848 2.885611 2.860083 8 H 3.448130 2.167415 3.262612 3.885588 3.860046 9 H 2.776171 2.141562 3.273424 3.310651 2.692911 10 C 2.905477 2.504673 1.530031 2.470936 3.420279 11 H 3.913973 3.277082 2.168711 3.436038 4.498952 12 H 3.310084 3.237437 2.167384 2.744058 3.524486 13 H 3.422297 3.690618 1.108482 2.167665 4.164515 14 H 2.186269 1.106544 3.684770 3.412499 2.546331 15 O 3.928875 3.802913 3.792518 3.940151 4.992861 16 C 3.369571 2.396455 3.025485 3.647009 4.364260 17 C 3.404456 2.896546 2.061603 3.048747 4.466071 18 H 4.340470 3.160334 3.822534 4.633552 5.263149 19 H 4.396821 3.774756 2.635550 3.906727 5.412573 20 C 3.698123 3.101582 3.915561 4.120742 4.699117 21 O 4.325340 3.690549 5.003560 5.023792 5.185399 22 C 3.788584 3.739782 2.818848 3.325282 4.887763 23 O 4.471673 4.701754 3.235537 3.684720 5.511676 6 7 8 9 10 6 H 0.000000 7 C 3.387949 0.000000 8 H 4.462317 1.107976 0.000000 9 H 3.512264 1.113046 1.788808 0.000000 10 C 2.821621 1.538109 2.190305 2.190865 0.000000 11 H 3.825919 2.191046 2.320842 2.922795 1.109657 12 H 2.637439 2.183799 2.926746 2.307026 1.110522 13 H 2.497954 3.489171 4.172994 4.176333 2.189020 14 H 4.159357 2.194925 2.502210 2.537648 3.489783 15 O 5.008132 4.866572 5.145456 5.811179 4.879829 16 C 4.701307 3.026024 2.954317 4.073460 3.367600 17 C 4.037583 3.225710 3.421968 4.298426 2.841110 18 H 5.641582 3.459835 3.019057 4.499157 3.863725 19 H 4.779395 3.748973 3.728921 4.835990 3.143091 20 C 5.225068 4.192124 4.265388 5.126805 4.599388 21 O 6.099868 4.897997 4.883333 5.716670 5.566760 22 C 4.322838 4.453010 4.805626 5.443402 4.047479 23 O 4.500021 5.316676 5.769471 6.250749 4.634561 11 12 13 14 15 11 H 0.000000 12 H 1.789199 0.000000 13 H 2.515825 2.511971 0.000000 14 H 4.174101 4.173877 4.792851 0.000000 15 O 5.182697 5.818766 4.298666 4.220348 0.000000 16 C 3.483696 4.453033 3.851522 2.797591 2.379057 17 C 2.880710 3.864116 2.582301 3.708881 2.382252 18 H 3.699478 4.967016 4.571016 3.380850 3.179662 19 H 2.776248 4.135964 2.841857 4.568322 3.169018 20 C 4.874391 5.619283 4.685724 3.247573 1.424471 21 O 5.881265 6.564303 5.840114 3.466829 2.308881 22 C 4.248791 4.936852 3.081282 4.473260 1.407493 23 O 4.818553 5.365215 3.095709 5.523305 2.302059 16 17 18 19 20 16 C 0.000000 17 C 1.500211 0.000000 18 H 1.104988 2.193292 0.000000 19 H 2.174776 1.106755 2.364582 0.000000 20 C 1.500066 2.400204 2.182234 3.197494 0.000000 21 O 2.456807 3.591730 2.850217 4.342952 1.214960 22 C 2.403145 1.519058 3.212231 2.186158 2.326302 23 O 3.592133 2.465849 4.352985 2.847594 3.480525 21 22 23 21 O 0.000000 22 C 3.473672 0.000000 23 O 4.562722 1.214944 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 -1.383991 -0.547939 1.627726 2 6 0 -1.185541 -1.338809 0.384978 3 6 0 -1.350946 1.188595 -0.119629 4 6 0 -1.504364 0.866689 1.342444 5 1 0 -2.235978 -0.934426 2.223238 6 1 0 -2.431201 1.298536 1.768180 7 6 0 -2.283765 -1.087671 -0.632337 8 1 0 -2.075407 -1.643901 -1.567648 9 1 0 -3.235905 -1.485921 -0.215567 10 6 0 -2.409281 0.419415 -0.912904 11 1 0 -2.283434 0.627646 -1.995558 12 1 0 -3.419096 0.777772 -0.621162 13 1 0 -1.431098 2.279355 -0.300047 14 1 0 -1.005555 -2.416792 0.558171 15 8 0 2.277055 0.232846 0.434754 16 6 0 0.710686 -0.845425 -0.994838 17 6 0 0.422657 0.626819 -1.007855 18 1 0 0.889908 -1.273940 -1.997461 19 1 0 0.460131 1.051037 -2.029393 20 6 0 1.869017 -1.038526 -0.061468 21 8 0 2.430959 -2.064717 0.266070 22 6 0 1.467105 1.252479 -0.099442 23 8 0 1.624259 2.425229 0.176325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017294 0.7379609 0.5875129 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.3573296236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.54D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007245 0.000684 -0.001202 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.553483857 A.U. after 16 cycles NFock= 16 Conv=0.65D-09 -V/T= 2.0109 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 0.003214751 0.089990979 -0.024174643 2 6 0.027366933 -0.040662269 0.020284845 3 6 0.009880273 0.024760089 0.040585374 4 6 0.051403700 -0.064393806 -0.037727591 5 1 -0.005303484 -0.013606047 0.027139701 6 1 -0.012961504 0.005506946 0.027831089 7 6 0.011543992 0.003096671 -0.000728779 8 1 -0.009190389 -0.002352722 -0.001222098 9 1 0.003089338 0.001877154 0.007789592 10 6 0.006951607 0.005519804 -0.004419937 11 1 -0.007991047 -0.004110441 -0.000863436 12 1 0.004076897 0.000864000 0.007545911 13 1 0.008898015 -0.008416828 0.006211534 14 1 -0.000503314 0.010624183 0.003138426 15 8 0.002367252 0.000800431 -0.012224675 16 6 -0.040910548 0.003835632 -0.012387279 17 6 -0.029145518 0.002078260 -0.018370033 18 1 -0.009649620 -0.015643150 -0.015952557 19 1 -0.015082519 -0.000859996 -0.008242361 20 6 0.001772861 -0.013058516 0.002509987 21 8 -0.007677647 0.025789058 -0.006286460 22 6 -0.008860422 0.010315440 0.004011653 23 8 0.016710393 -0.021954873 -0.004448263 ------------------------------------------------------------------- Cartesian Forces: Max 0.089990979 RMS 0.021153998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061013681 RMS 0.010475051 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03026 -0.00905 0.00154 0.00321 0.00564 Eigenvalues --- 0.01099 0.01147 0.01456 0.01692 0.02138 Eigenvalues --- 0.02194 0.02391 0.02749 0.02998 0.03369 Eigenvalues --- 0.03602 0.03699 0.03854 0.03905 0.04069 Eigenvalues --- 0.04230 0.04402 0.04470 0.04682 0.05323 Eigenvalues --- 0.05650 0.05918 0.06480 0.06897 0.07231 Eigenvalues --- 0.07680 0.08056 0.09780 0.10068 0.10743 Eigenvalues --- 0.11753 0.14546 0.15482 0.17944 0.18523 Eigenvalues --- 0.19797 0.21111 0.21538 0.21766 0.22416 Eigenvalues --- 0.23631 0.25169 0.26133 0.27569 0.28474 Eigenvalues --- 0.28597 0.28891 0.29031 0.29195 0.29396 Eigenvalues --- 0.29554 0.29593 0.29793 0.29930 0.30160 Eigenvalues --- 0.31593 0.75161 0.76052 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D76 1 -0.76677 -0.49463 -0.09846 0.08248 -0.08128 A8 A32 D75 D1 D73 1 0.08082 0.07996 -0.07656 -0.07332 -0.07121 RFO step: Lambda0=5.067814958D-02 Lambda=-8.18931905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03684706 RMS(Int)= 0.00359827 Iteration 2 RMS(Cart)= 0.00541218 RMS(Int)= 0.00047521 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00047517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80882 -0.01108 0.00000 -0.03461 -0.03420 2.77462 R2 2.73655 -0.05105 0.00000 -0.03351 -0.03303 2.70352 R3 2.09571 -0.01047 0.00000 -0.00816 -0.00816 2.08755 R4 2.86846 0.00172 0.00000 -0.00687 -0.00644 2.86202 R5 2.09107 -0.01000 0.00000 -0.00944 -0.00944 2.08163 R6 4.52864 -0.05176 0.00000 0.24562 0.24546 4.77410 R7 2.84391 -0.01103 0.00000 -0.01800 -0.01800 2.82591 R8 2.89134 0.00475 0.00000 0.00437 0.00404 2.89538 R9 2.09473 -0.01056 0.00000 -0.00884 -0.00884 2.08588 R10 3.89587 -0.06101 0.00000 -0.08599 -0.08615 3.80972 R11 2.09305 -0.01000 0.00000 -0.00920 -0.00920 2.08386 R12 2.09377 -0.00908 0.00000 -0.00809 -0.00809 2.08568 R13 2.10335 -0.00835 0.00000 -0.00463 -0.00463 2.09872 R14 2.90661 0.01184 0.00000 0.01148 0.01162 2.91823 R15 2.09695 -0.00881 0.00000 -0.00684 -0.00684 2.09010 R16 2.09858 -0.00816 0.00000 -0.00724 -0.00724 2.09135 R17 2.69186 -0.01480 0.00000 -0.00118 -0.00123 2.69063 R18 2.65978 -0.01516 0.00000 -0.01737 -0.01754 2.64223 R19 2.83499 -0.00369 0.00000 -0.01959 -0.02006 2.81492 R20 2.08812 -0.01069 0.00000 -0.00956 -0.00956 2.07857 R21 2.83471 -0.00840 0.00000 -0.01967 -0.01953 2.81519 R22 2.09146 -0.00985 0.00000 -0.00742 -0.00742 2.08404 R23 2.87060 -0.00735 0.00000 -0.00121 -0.00127 2.86933 R24 2.29594 -0.02733 0.00000 -0.00687 -0.00687 2.28907 R25 2.29591 -0.02763 0.00000 -0.00705 -0.00705 2.28887 A1 1.94568 0.01060 0.00000 0.01065 0.01136 1.95704 A2 1.94562 0.00528 0.00000 0.02532 0.02434 1.96996 A3 1.96315 0.00209 0.00000 0.02154 0.02011 1.98326 A4 1.95598 0.00057 0.00000 0.02876 0.02623 1.98221 A5 1.99238 0.00775 0.00000 0.03418 0.03278 2.02516 A6 2.06861 -0.01833 0.00000 -0.05368 -0.05334 2.01526 A7 1.96466 0.00246 0.00000 0.02215 0.02063 1.98529 A8 1.72393 0.00370 0.00000 -0.04204 -0.04169 1.68224 A9 1.73349 0.00291 0.00000 -0.00346 -0.00285 1.73064 A10 1.90250 -0.00229 0.00000 0.00170 0.00078 1.90328 A11 1.94039 0.00914 0.00000 0.00641 0.00635 1.94674 A12 2.03531 -0.01179 0.00000 -0.00093 -0.00017 2.03514 A13 1.93937 0.00251 0.00000 0.00978 0.01014 1.94950 A14 1.80772 0.00730 0.00000 0.01050 0.01067 1.81839 A15 1.83405 -0.00479 0.00000 -0.02709 -0.02753 1.80652 A16 1.97346 0.01027 0.00000 0.02289 0.02275 1.99621 A17 1.95488 0.00006 0.00000 0.01733 0.01560 1.97048 A18 1.95556 0.00836 0.00000 0.02657 0.02514 1.98070 A19 1.92479 0.00159 0.00000 0.00562 0.00526 1.93005 A20 1.88469 -0.00054 0.00000 -0.01329 -0.01329 1.87140 A21 1.92134 -0.00475 0.00000 0.00554 0.00607 1.92740 A22 1.87269 -0.00157 0.00000 -0.00181 -0.00171 1.87098 A23 1.93185 0.00299 0.00000 0.00260 0.00257 1.93442 A24 1.92739 0.00233 0.00000 0.00076 0.00044 1.92783 A25 1.91937 -0.00222 0.00000 0.00318 0.00294 1.92232 A26 1.91035 -0.00016 0.00000 -0.00113 -0.00092 1.90944 A27 1.90768 -0.00016 0.00000 -0.00123 -0.00130 1.90638 A28 1.93113 0.00269 0.00000 0.00138 0.00148 1.93261 A29 1.92034 0.00106 0.00000 -0.00205 -0.00202 1.91832 A30 1.87432 -0.00120 0.00000 -0.00028 -0.00032 1.87401 A31 1.92785 0.00014 0.00000 -0.00114 -0.00130 1.92655 A32 1.62595 0.00747 0.00000 -0.03119 -0.03164 1.59431 A33 2.17844 -0.01121 0.00000 -0.00525 -0.00465 2.17378 A34 1.79902 -0.00059 0.00000 -0.01956 -0.01955 1.77946 A35 1.98650 0.00466 0.00000 0.02398 0.02365 2.01016 A36 1.85457 -0.00382 0.00000 0.00601 0.00568 1.86025 A37 1.97079 0.00389 0.00000 0.01895 0.01837 1.98916 A38 2.01401 -0.00150 0.00000 0.03775 0.03753 2.05155 A39 1.89901 -0.00688 0.00000 -0.03590 -0.03604 1.86297 A40 1.79428 0.00188 0.00000 -0.01545 -0.01540 1.77888 A41 1.95807 0.00776 0.00000 0.00866 0.00895 1.96701 A42 1.84108 -0.00215 0.00000 -0.00323 -0.00297 1.83811 A43 1.95068 0.00062 0.00000 0.00792 0.00741 1.95809 A44 1.89975 0.00367 0.00000 -0.00209 -0.00191 1.89784 A45 2.12639 -0.00606 0.00000 -0.00832 -0.00842 2.11797 A46 2.25702 0.00239 0.00000 0.01038 0.01028 2.26730 A47 1.90102 0.00220 0.00000 -0.00013 -0.00026 1.90076 A48 2.13968 -0.00587 0.00000 -0.00109 -0.00104 2.13864 A49 2.24240 0.00365 0.00000 0.00113 0.00119 2.24359 D1 -0.96455 0.00387 0.00000 0.04501 0.04552 -0.91902 D2 3.05898 -0.00706 0.00000 -0.04320 -0.04398 3.01500 D3 1.02615 -0.00336 0.00000 -0.02540 -0.02513 1.00102 D4 1.24522 0.01908 0.00000 0.10179 0.10262 1.34784 D5 -1.01444 0.00814 0.00000 0.01358 0.01312 -1.00132 D6 -3.04727 0.01184 0.00000 0.03138 0.03197 -3.01531 D7 -0.03587 -0.00311 0.00000 -0.02044 -0.02002 -0.05588 D8 2.19374 0.01707 0.00000 0.05008 0.05047 2.24421 D9 -2.23601 -0.02029 0.00000 -0.07981 -0.07984 -2.31586 D10 -0.00641 -0.00011 0.00000 -0.00929 -0.00936 -0.01576 D11 3.08313 -0.00981 0.00000 -0.03878 -0.03921 3.04392 D12 -1.15887 -0.01112 0.00000 -0.04555 -0.04606 -1.20493 D13 0.94650 -0.01144 0.00000 -0.04953 -0.05015 0.89635 D14 -0.92607 0.00371 0.00000 0.05412 0.05439 -0.87168 D15 1.11512 0.00239 0.00000 0.04735 0.04753 1.16264 D16 -3.06270 0.00207 0.00000 0.04337 0.04344 -3.01926 D17 0.88877 0.00933 0.00000 0.03645 0.03648 0.92525 D18 2.92996 0.00801 0.00000 0.02969 0.02962 2.95958 D19 -1.24786 0.00769 0.00000 0.02571 0.02554 -1.22232 D20 -0.86827 0.00684 0.00000 0.02481 0.02382 -0.84445 D21 -2.99888 -0.00007 0.00000 0.02254 0.02176 -2.97712 D22 1.00795 0.00476 0.00000 0.02032 0.01975 1.02770 D23 1.24537 0.00093 0.00000 0.00278 0.00342 1.24879 D24 -0.88524 -0.00598 0.00000 0.00051 0.00137 -0.88387 D25 3.12158 -0.00115 0.00000 -0.00171 -0.00064 3.12094 D26 -3.03486 0.00514 0.00000 0.01443 0.01411 -3.02075 D27 1.11772 -0.00177 0.00000 0.01216 0.01205 1.12977 D28 -1.15864 0.00306 0.00000 0.00994 0.01005 -1.14860 D29 1.01485 -0.00089 0.00000 -0.01367 -0.01375 1.00110 D30 -1.21441 -0.01674 0.00000 -0.07939 -0.07967 -1.29407 D31 -3.12463 0.00673 0.00000 0.00403 0.00388 -3.12076 D32 0.92930 -0.00911 0.00000 -0.06169 -0.06204 0.86726 D33 -1.02300 -0.00107 0.00000 -0.02786 -0.02799 -1.05099 D34 3.03093 -0.01692 0.00000 -0.09357 -0.09391 2.93703 D35 -0.98712 0.00919 0.00000 0.02240 0.02223 -0.96489 D36 -3.11209 0.00737 0.00000 0.01938 0.01909 -3.09300 D37 1.12277 0.00901 0.00000 0.02108 0.02076 1.14353 D38 -3.13144 -0.00241 0.00000 0.00673 0.00685 -3.12459 D39 1.02678 -0.00423 0.00000 0.00371 0.00372 1.03049 D40 -1.02154 -0.00259 0.00000 0.00541 0.00538 -1.01617 D41 1.19091 -0.00172 0.00000 0.02838 0.02879 1.21970 D42 -0.93406 -0.00354 0.00000 0.02536 0.02565 -0.90841 D43 -2.98238 -0.00190 0.00000 0.02706 0.02731 -2.95507 D44 1.06560 -0.00530 0.00000 0.01841 0.01821 1.08381 D45 -2.99918 -0.00182 0.00000 0.02922 0.02844 -2.97074 D46 -0.92874 -0.00321 0.00000 0.01442 0.01424 -0.91449 D47 -1.02385 -0.00099 0.00000 0.00929 0.00964 -1.01421 D48 1.19456 0.00249 0.00000 0.02011 0.01987 1.21443 D49 -3.01819 0.00110 0.00000 0.00531 0.00568 -3.01251 D50 -3.06022 -0.00493 0.00000 0.00496 0.00519 -3.05503 D51 -0.84181 -0.00144 0.00000 0.01578 0.01542 -0.82639 D52 1.22863 -0.00283 0.00000 0.00098 0.00122 1.22985 D53 0.03848 0.00112 0.00000 0.02154 0.02124 0.05972 D54 2.15102 0.00122 0.00000 0.02311 0.02301 2.17402 D55 -2.06379 0.00206 0.00000 0.02234 0.02227 -2.04153 D56 -2.09398 0.00033 0.00000 0.00895 0.00867 -2.08531 D57 0.01856 0.00042 0.00000 0.01053 0.01044 0.02900 D58 2.08693 0.00127 0.00000 0.00975 0.00970 2.09663 D59 2.11796 -0.00108 0.00000 0.00907 0.00889 2.12685 D60 -2.05268 -0.00099 0.00000 0.01065 0.01065 -2.04203 D61 0.01569 -0.00015 0.00000 0.00987 0.00992 0.02560 D62 0.00458 -0.00076 0.00000 0.00049 0.00062 0.00520 D63 3.13971 -0.00066 0.00000 -0.00419 -0.00399 3.13571 D64 0.01464 -0.00003 0.00000 0.01023 0.01013 0.02476 D65 -3.13990 -0.00143 0.00000 0.00353 0.00335 -3.13655 D66 -0.11220 -0.00032 0.00000 -0.01116 -0.01135 -0.12355 D67 -2.30048 0.00372 0.00000 -0.00049 -0.00078 -2.30126 D68 1.85500 -0.00014 0.00000 -0.01312 -0.01318 1.84182 D69 2.16540 -0.00678 0.00000 -0.02617 -0.02646 2.13894 D70 -0.02288 -0.00274 0.00000 -0.01550 -0.01588 -0.03877 D71 -2.15059 -0.00660 0.00000 -0.02812 -0.02828 -2.17887 D72 -1.93787 -0.00156 0.00000 0.01843 0.01842 -1.91945 D73 2.15703 0.00249 0.00000 0.02910 0.02899 2.18602 D74 0.02933 -0.00137 0.00000 0.01648 0.01659 0.04592 D75 -1.71969 -0.00552 0.00000 0.02714 0.02744 -1.69224 D76 1.42901 -0.00558 0.00000 0.03239 0.03268 1.46168 D77 -0.02186 0.00130 0.00000 -0.01114 -0.01134 -0.03320 D78 3.12683 0.00123 0.00000 -0.00590 -0.00610 3.12073 D79 2.16768 0.00700 0.00000 0.03617 0.03627 2.20396 D80 -0.96681 0.00694 0.00000 0.04141 0.04151 -0.92530 D81 2.08922 -0.00090 0.00000 0.01724 0.01707 2.10629 D82 -1.03844 0.00070 0.00000 0.02447 0.02440 -1.01404 D83 -0.02763 0.00085 0.00000 -0.01668 -0.01669 -0.04432 D84 3.12789 0.00245 0.00000 -0.00946 -0.00936 3.11853 D85 -2.16009 -0.00761 0.00000 -0.02976 -0.03006 -2.19015 D86 0.99543 -0.00601 0.00000 -0.02253 -0.02273 0.97270 Item Value Threshold Converged? Maximum Force 0.061014 0.000015 NO RMS Force 0.010475 0.000010 NO Maximum Displacement 0.161211 0.000060 NO RMS Displacement 0.038857 0.000040 NO Predicted change in Energy=-1.215881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269412 1.047115 0.550411 2 6 0 0.184575 0.894041 0.415173 3 6 0 -0.522306 3.388984 0.629691 4 6 0 -1.661925 2.420739 0.626741 5 1 0 -1.833971 0.466320 -0.200773 6 1 0 -2.457262 2.680307 -0.091642 7 6 0 0.775318 1.700815 -0.722324 8 1 0 1.876686 1.629359 -0.717662 9 1 0 0.420490 1.242360 -1.669600 10 6 0 0.320097 3.173681 -0.631873 11 1 0 1.192947 3.852664 -0.611154 12 1 0 -0.282533 3.437261 -1.521891 13 1 0 -0.876312 4.431308 0.711054 14 1 0 0.569910 -0.136161 0.475274 15 8 0 0.064480 2.068295 4.081782 16 6 0 1.563185 1.946805 2.251896 17 6 0 0.800653 3.221672 2.141679 18 1 0 2.657734 2.052718 2.227623 19 1 0 1.456512 4.106735 2.089299 20 6 0 1.049510 1.247416 3.462803 21 8 0 1.359780 0.173956 3.930474 22 6 0 -0.107649 3.252172 3.358046 23 8 0 -0.891095 4.112767 3.693650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 C 2.459431 2.602006 0.000000 4 C 1.430642 2.405230 1.495405 0.000000 5 H 1.104684 2.153338 3.309396 2.129351 0.000000 6 H 2.119088 3.229073 2.183255 1.102729 2.302638 7 C 2.495616 1.514516 2.522238 2.877224 2.933323 8 H 3.441650 2.165005 3.266007 3.867230 3.922857 9 H 2.796845 2.126796 3.283839 3.316355 2.800409 10 C 2.906307 2.512256 1.532169 2.465652 3.486497 11 H 3.909418 3.289925 2.167207 3.425359 4.560479 12 H 3.313784 3.230847 2.165439 2.748210 3.602611 13 H 3.410732 3.704764 1.103802 2.160250 4.179673 14 H 2.188355 1.101550 3.693701 3.397318 2.568787 15 O 3.910583 3.851923 3.742388 3.878402 4.950830 16 C 3.424632 2.526347 3.010100 3.642399 4.443882 17 C 3.397941 2.962810 2.016016 3.000137 4.474404 18 H 4.387113 3.277808 3.801532 4.621441 5.346885 19 H 4.377227 3.839521 2.561512 3.834880 5.415195 20 C 3.728210 3.187638 3.883741 4.095341 4.727194 21 O 4.370342 3.775841 4.977331 5.009330 5.229983 22 C 3.754302 3.782416 2.763074 3.250704 4.838011 23 O 4.406961 4.718652 3.169813 3.586512 5.417760 6 7 8 9 10 6 H 0.000000 7 C 3.436093 0.000000 8 H 4.503276 1.103693 0.000000 9 H 3.583169 1.110593 1.782263 0.000000 10 C 2.872106 1.544260 2.194369 2.194756 0.000000 11 H 3.868894 2.194818 2.328503 2.920733 1.106035 12 H 2.710727 2.184857 2.928740 2.309469 1.106693 13 H 2.491933 3.498291 4.179849 4.185522 2.194646 14 H 4.173447 2.202480 2.499565 2.554043 3.499034 15 O 4.914388 4.870293 5.148924 5.821280 4.848274 16 C 4.711071 3.086621 3.002887 4.144892 3.371441 17 C 3.986830 3.242863 3.445162 4.311386 2.815285 18 H 5.651199 3.517032 3.076358 4.566212 3.859770 19 H 4.702003 3.762672 3.767356 4.838110 3.093026 20 C 5.194681 4.218535 4.278597 5.170808 4.583548 21 O 6.085148 4.931675 4.898016 5.777940 5.558265 22 C 4.212844 4.453735 4.814821 5.440175 4.013550 23 O 4.339731 5.300497 5.769541 6.222857 4.589011 11 12 13 14 15 11 H 0.000000 12 H 1.782987 0.000000 13 H 2.522874 2.515302 0.000000 14 H 4.180817 4.181468 4.796762 0.000000 15 O 5.145975 5.778895 4.222645 4.256992 0.000000 16 C 3.459253 4.457533 3.807636 2.912341 2.368408 17 C 2.851339 3.826423 2.514382 3.755689 2.374074 18 H 3.666615 4.961954 4.521853 3.495845 3.187963 19 H 2.725154 4.063640 2.728915 4.625291 3.172220 20 C 4.837873 5.605081 4.627967 3.327106 1.423818 21 O 5.846975 6.563127 5.787039 3.557875 2.299829 22 C 4.219797 4.886576 2.997961 4.500029 1.398208 23 O 4.789804 5.294197 2.999595 5.526833 2.289899 16 17 18 19 20 16 C 0.000000 17 C 1.489593 0.000000 18 H 1.099929 2.196040 0.000000 19 H 2.168666 1.102829 2.383496 0.000000 20 C 1.489733 2.388511 2.181872 3.198104 0.000000 21 O 2.449897 3.577847 2.848532 4.343505 1.211322 22 C 2.391492 1.518384 3.219299 2.187829 2.317118 23 O 3.576805 2.462656 4.357433 2.843455 3.468353 21 22 23 21 O 0.000000 22 C 3.457808 0.000000 23 O 4.542770 1.211216 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 -1.392083 -0.498554 1.638777 2 6 0 -1.249273 -1.353743 0.453848 3 6 0 -1.315393 1.173077 -0.163603 4 6 0 -1.470091 0.888289 1.296260 5 1 0 -2.198453 -0.833619 2.315404 6 1 0 -2.336107 1.395168 1.753535 7 6 0 -2.304768 -1.104947 -0.603408 8 1 0 -2.094117 -1.699083 -1.509370 9 1 0 -3.272333 -1.463800 -0.192970 10 6 0 -2.386263 0.399943 -0.940163 11 1 0 -2.245973 0.566635 -2.024527 12 1 0 -3.385619 0.792590 -0.672051 13 1 0 -1.361876 2.255951 -0.372414 14 1 0 -1.058945 -2.421190 0.648129 15 8 0 2.257510 0.239898 0.443861 16 6 0 0.743712 -0.850768 -1.014981 17 6 0 0.420649 0.603371 -1.015610 18 1 0 0.914265 -1.292578 -2.007734 19 1 0 0.437289 1.042625 -2.027050 20 6 0 1.879040 -1.033706 -0.067951 21 8 0 2.458104 -2.044183 0.265102 22 6 0 1.445982 1.242411 -0.095931 23 8 0 1.580986 2.412418 0.186739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054679 0.7390111 0.5910074 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.9935497658 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.52D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007230 0.000442 -0.000193 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.565478411 A.U. after 16 cycles NFock= 16 Conv=0.98D-09 -V/T= 2.0105 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 0.004404577 0.077488760 -0.023209714 2 6 0.023244207 -0.034880290 0.016976656 3 6 0.013872008 0.020588022 0.039888849 4 6 0.041218042 -0.053752237 -0.037659909 5 1 -0.004761141 -0.013969488 0.026045333 6 1 -0.012058396 0.005943019 0.026987505 7 6 0.009693521 0.005007378 0.001960026 8 1 -0.006854030 -0.001999961 -0.001133252 9 1 0.002381001 0.001548817 0.005868265 10 6 0.006260350 0.002520735 -0.002687480 11 1 -0.005829671 -0.003161504 -0.000895948 12 1 0.003012936 0.000764959 0.005885921 13 1 0.006845989 -0.006422907 0.003975068 14 1 -0.000282068 0.007883469 0.002189471 15 8 0.000969203 0.000056512 -0.009898832 16 6 -0.035727762 0.003807972 -0.010727808 17 6 -0.029296773 0.003178114 -0.019327207 18 1 -0.007040571 -0.014629301 -0.014951641 19 1 -0.012436793 -0.000329850 -0.007162710 20 6 0.001361740 -0.010009960 0.001488653 21 8 -0.005399151 0.018546352 -0.004328535 22 6 -0.006261370 0.007028341 0.003247340 23 8 0.012684152 -0.015206952 -0.002530051 ------------------------------------------------------------------- Cartesian Forces: Max 0.077488760 RMS 0.018490614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056221609 RMS 0.008958001 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03108 -0.00570 0.00154 0.00321 0.00572 Eigenvalues --- 0.01098 0.01146 0.01392 0.01696 0.02147 Eigenvalues --- 0.02181 0.02388 0.02740 0.02993 0.03373 Eigenvalues --- 0.03596 0.03701 0.03852 0.03901 0.04063 Eigenvalues --- 0.04227 0.04394 0.04461 0.04676 0.05333 Eigenvalues --- 0.05621 0.05867 0.06495 0.06895 0.07235 Eigenvalues --- 0.07674 0.08018 0.09763 0.10059 0.10709 Eigenvalues --- 0.11733 0.14501 0.15465 0.17894 0.18498 Eigenvalues --- 0.19787 0.21106 0.21518 0.21762 0.22410 Eigenvalues --- 0.23620 0.25165 0.26145 0.27572 0.28475 Eigenvalues --- 0.28587 0.28889 0.29034 0.29199 0.29396 Eigenvalues --- 0.29554 0.29594 0.29793 0.29928 0.30161 Eigenvalues --- 0.31579 0.75160 0.76058 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 A8 1 -0.74957 -0.51960 -0.10788 0.09010 0.07888 D1 D76 A32 D75 D73 1 -0.07850 -0.07609 0.07454 -0.07144 -0.07054 RFO step: Lambda0=4.284109046D-02 Lambda=-7.18264114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03752255 RMS(Int)= 0.00390179 Iteration 2 RMS(Cart)= 0.00591518 RMS(Int)= 0.00048954 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00048950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77462 -0.00773 0.00000 -0.03047 -0.03002 2.74459 R2 2.70352 -0.04037 0.00000 -0.02446 -0.02393 2.67959 R3 2.08755 -0.00793 0.00000 -0.00670 -0.00670 2.08085 R4 2.86202 0.00169 0.00000 -0.00574 -0.00528 2.85674 R5 2.08163 -0.00735 0.00000 -0.00685 -0.00685 2.07478 R6 4.77410 -0.04536 0.00000 0.24973 0.24952 5.02362 R7 2.82591 -0.00812 0.00000 -0.01563 -0.01561 2.81030 R8 2.89538 0.00414 0.00000 0.00352 0.00318 2.89856 R9 2.08588 -0.00797 0.00000 -0.00673 -0.00673 2.07915 R10 3.80972 -0.05622 0.00000 -0.08853 -0.08868 3.72104 R11 2.08386 -0.00749 0.00000 -0.00728 -0.00728 2.07657 R12 2.08568 -0.00672 0.00000 -0.00614 -0.00614 2.07954 R13 2.09872 -0.00641 0.00000 -0.00350 -0.00350 2.09521 R14 2.91823 0.00917 0.00000 0.00908 0.00926 2.92749 R15 2.09010 -0.00656 0.00000 -0.00509 -0.00509 2.08501 R16 2.09135 -0.00619 0.00000 -0.00586 -0.00586 2.08549 R17 2.69063 -0.01101 0.00000 0.00153 0.00146 2.69208 R18 2.64223 -0.01129 0.00000 -0.01475 -0.01491 2.62732 R19 2.81492 -0.00239 0.00000 -0.01777 -0.01830 2.79662 R20 2.07857 -0.00808 0.00000 -0.00774 -0.00774 2.07082 R21 2.81519 -0.00603 0.00000 -0.01722 -0.01710 2.79808 R22 2.08404 -0.00732 0.00000 -0.00525 -0.00525 2.07879 R23 2.86933 -0.00503 0.00000 0.00126 0.00122 2.87055 R24 2.28907 -0.01949 0.00000 -0.00450 -0.00450 2.28457 R25 2.28887 -0.01971 0.00000 -0.00465 -0.00465 2.28421 A1 1.95704 0.00904 0.00000 0.01093 0.01155 1.96859 A2 1.96996 0.00451 0.00000 0.02717 0.02604 1.99599 A3 1.98326 0.00185 0.00000 0.02063 0.01896 2.00222 A4 1.98221 0.00006 0.00000 0.02788 0.02515 2.00736 A5 2.02516 0.00620 0.00000 0.02940 0.02806 2.05322 A6 2.01526 -0.01600 0.00000 -0.05497 -0.05449 1.96078 A7 1.98529 0.00238 0.00000 0.01850 0.01709 2.00238 A8 1.68224 0.00236 0.00000 -0.04603 -0.04560 1.63664 A9 1.73064 0.00307 0.00000 0.00222 0.00265 1.73329 A10 1.90328 -0.00193 0.00000 0.00343 0.00243 1.90571 A11 1.94674 0.00721 0.00000 0.00294 0.00294 1.94968 A12 2.03514 -0.00946 0.00000 0.00126 0.00204 2.03719 A13 1.94950 0.00244 0.00000 0.00828 0.00866 1.95816 A14 1.81839 0.00614 0.00000 0.00936 0.00954 1.82792 A15 1.80652 -0.00437 0.00000 -0.02527 -0.02574 1.78078 A16 1.99621 0.00821 0.00000 0.02098 0.02084 2.01705 A17 1.97048 0.00022 0.00000 0.01745 0.01569 1.98618 A18 1.98070 0.00688 0.00000 0.02452 0.02298 2.00369 A19 1.93005 0.00122 0.00000 0.00451 0.00412 1.93417 A20 1.87140 -0.00040 0.00000 -0.01261 -0.01261 1.85879 A21 1.92740 -0.00357 0.00000 0.00756 0.00808 1.93549 A22 1.87098 -0.00125 0.00000 -0.00208 -0.00199 1.86900 A23 1.93442 0.00237 0.00000 0.00301 0.00298 1.93740 A24 1.92783 0.00164 0.00000 -0.00120 -0.00152 1.92631 A25 1.92232 -0.00141 0.00000 0.00390 0.00365 1.92597 A26 1.90944 -0.00014 0.00000 -0.00085 -0.00063 1.90880 A27 1.90638 -0.00024 0.00000 -0.00164 -0.00171 1.90466 A28 1.93261 0.00188 0.00000 0.00095 0.00108 1.93369 A29 1.91832 0.00079 0.00000 -0.00247 -0.00245 1.91587 A30 1.87401 -0.00089 0.00000 -0.00005 -0.00009 1.87392 A31 1.92655 0.00024 0.00000 -0.00154 -0.00171 1.92484 A32 1.59431 0.00658 0.00000 -0.03035 -0.03087 1.56344 A33 2.17378 -0.00998 0.00000 -0.00776 -0.00719 2.16660 A34 1.77946 -0.00069 0.00000 -0.01715 -0.01704 1.76243 A35 2.01016 0.00386 0.00000 0.02281 0.02246 2.03262 A36 1.86025 -0.00270 0.00000 0.00650 0.00623 1.86648 A37 1.98916 0.00326 0.00000 0.01764 0.01701 2.00617 A38 2.05155 -0.00127 0.00000 0.03498 0.03470 2.08625 A39 1.86297 -0.00625 0.00000 -0.03355 -0.03357 1.82940 A40 1.77888 0.00211 0.00000 -0.01018 -0.01014 1.76874 A41 1.96701 0.00664 0.00000 0.00662 0.00685 1.97387 A42 1.83811 -0.00186 0.00000 -0.00362 -0.00341 1.83470 A43 1.95809 0.00039 0.00000 0.00553 0.00515 1.96324 A44 1.89784 0.00265 0.00000 -0.00236 -0.00220 1.89564 A45 2.11797 -0.00452 0.00000 -0.00752 -0.00760 2.11038 A46 2.26730 0.00188 0.00000 0.00981 0.00972 2.27703 A47 1.90076 0.00172 0.00000 0.00010 -0.00001 1.90075 A48 2.13864 -0.00435 0.00000 -0.00002 0.00002 2.13866 A49 2.24359 0.00260 0.00000 -0.00021 -0.00017 2.24342 D1 -0.91902 0.00423 0.00000 0.05066 0.05113 -0.86790 D2 3.01500 -0.00634 0.00000 -0.04151 -0.04220 2.97280 D3 1.00102 -0.00292 0.00000 -0.02467 -0.02443 0.97659 D4 1.34784 0.01884 0.00000 0.11321 0.11405 1.46188 D5 -1.00132 0.00827 0.00000 0.02104 0.02072 -0.98060 D6 -3.01531 0.01169 0.00000 0.03788 0.03849 -2.97682 D7 -0.05588 -0.00271 0.00000 -0.02065 -0.02021 -0.07609 D8 2.24421 0.01557 0.00000 0.05287 0.05325 2.29746 D9 -2.31586 -0.01886 0.00000 -0.08704 -0.08701 -2.40287 D10 -0.01576 -0.00057 0.00000 -0.01352 -0.01355 -0.02932 D11 3.04392 -0.00871 0.00000 -0.04197 -0.04233 3.00160 D12 -1.20493 -0.00978 0.00000 -0.04929 -0.04974 -1.25467 D13 0.89635 -0.01009 0.00000 -0.05412 -0.05469 0.84166 D14 -0.87168 0.00342 0.00000 0.05295 0.05317 -0.81852 D15 1.16264 0.00235 0.00000 0.04563 0.04576 1.20840 D16 -3.01926 0.00204 0.00000 0.04080 0.04080 -2.97846 D17 0.92525 0.00848 0.00000 0.03745 0.03745 0.96270 D18 2.95958 0.00741 0.00000 0.03013 0.03004 2.98962 D19 -1.22232 0.00710 0.00000 0.02530 0.02508 -1.19725 D20 -0.84445 0.00548 0.00000 0.02278 0.02174 -0.82271 D21 -2.97712 -0.00039 0.00000 0.02188 0.02104 -2.95607 D22 1.02770 0.00415 0.00000 0.02095 0.02026 1.04797 D23 1.24879 0.00054 0.00000 0.00521 0.00594 1.25473 D24 -0.88387 -0.00532 0.00000 0.00431 0.00524 -0.87863 D25 3.12094 -0.00078 0.00000 0.00337 0.00446 3.12541 D26 -3.02075 0.00416 0.00000 0.01410 0.01382 -3.00693 D27 1.12977 -0.00170 0.00000 0.01320 0.01312 1.14289 D28 -1.14860 0.00284 0.00000 0.01226 0.01234 -1.13625 D29 1.00110 -0.00121 0.00000 -0.01623 -0.01630 0.98480 D30 -1.29407 -0.01640 0.00000 -0.08677 -0.08699 -1.38106 D31 -3.12076 0.00543 0.00000 -0.00128 -0.00147 -3.12223 D32 0.86726 -0.00976 0.00000 -0.07182 -0.07216 0.79510 D33 -1.05099 -0.00156 0.00000 -0.03172 -0.03187 -1.08286 D34 2.93703 -0.01675 0.00000 -0.10226 -0.10256 2.83447 D35 -0.96489 0.00747 0.00000 0.02266 0.02251 -0.94238 D36 -3.09300 0.00613 0.00000 0.01952 0.01922 -3.07377 D37 1.14353 0.00742 0.00000 0.02101 0.02067 1.16420 D38 -3.12459 -0.00201 0.00000 0.01086 0.01101 -3.11357 D39 1.03049 -0.00335 0.00000 0.00771 0.00772 1.03822 D40 -1.01617 -0.00206 0.00000 0.00920 0.00918 -1.00699 D41 1.21970 -0.00120 0.00000 0.03168 0.03214 1.25184 D42 -0.90841 -0.00254 0.00000 0.02853 0.02885 -0.87956 D43 -2.95507 -0.00125 0.00000 0.03002 0.03030 -2.92476 D44 1.08381 -0.00399 0.00000 0.02294 0.02280 1.10661 D45 -2.97074 -0.00144 0.00000 0.02950 0.02885 -2.94188 D46 -0.91449 -0.00254 0.00000 0.01775 0.01751 -0.89698 D47 -1.01421 -0.00049 0.00000 0.01108 0.01149 -1.00272 D48 1.21443 0.00206 0.00000 0.01764 0.01754 1.23197 D49 -3.01251 0.00096 0.00000 0.00589 0.00620 -3.00631 D50 -3.05503 -0.00386 0.00000 0.00846 0.00869 -3.04635 D51 -0.82639 -0.00131 0.00000 0.01502 0.01474 -0.81165 D52 1.22985 -0.00240 0.00000 0.00327 0.00340 1.23325 D53 0.05972 0.00105 0.00000 0.02206 0.02177 0.08148 D54 2.17402 0.00118 0.00000 0.02422 0.02412 2.19814 D55 -2.04153 0.00174 0.00000 0.02320 0.02314 -2.01839 D56 -2.08531 0.00035 0.00000 0.00900 0.00870 -2.07661 D57 0.02900 0.00047 0.00000 0.01115 0.01105 0.04005 D58 2.09663 0.00103 0.00000 0.01013 0.01007 2.10671 D59 2.12685 -0.00064 0.00000 0.01044 0.01025 2.13710 D60 -2.04203 -0.00052 0.00000 0.01259 0.01260 -2.02942 D61 0.02560 0.00004 0.00000 0.01158 0.01163 0.03723 D62 0.00520 -0.00092 0.00000 0.00125 0.00139 0.00660 D63 3.13571 -0.00090 0.00000 -0.00416 -0.00394 3.13178 D64 0.02476 0.00035 0.00000 0.00957 0.00946 0.03422 D65 -3.13655 -0.00094 0.00000 0.00299 0.00279 -3.13376 D66 -0.12355 -0.00069 0.00000 -0.01293 -0.01307 -0.13662 D67 -2.30126 0.00318 0.00000 -0.00172 -0.00189 -2.30315 D68 1.84182 0.00001 0.00000 -0.01003 -0.01005 1.83177 D69 2.13894 -0.00673 0.00000 -0.03165 -0.03195 2.10699 D70 -0.03877 -0.00286 0.00000 -0.02043 -0.02077 -0.05954 D71 -2.17887 -0.00603 0.00000 -0.02875 -0.02893 -2.20780 D72 -1.91945 -0.00177 0.00000 0.01387 0.01387 -1.90558 D73 2.18602 0.00210 0.00000 0.02509 0.02506 2.21108 D74 0.04592 -0.00107 0.00000 0.01677 0.01690 0.06282 D75 -1.69224 -0.00500 0.00000 0.02451 0.02487 -1.66737 D76 1.46168 -0.00497 0.00000 0.03070 0.03104 1.49273 D77 -0.03320 0.00118 0.00000 -0.01188 -0.01209 -0.04529 D78 3.12073 0.00121 0.00000 -0.00569 -0.00592 3.11481 D79 2.20396 0.00648 0.00000 0.03616 0.03627 2.24022 D80 -0.92530 0.00651 0.00000 0.04234 0.04243 -0.88287 D81 2.10629 -0.00082 0.00000 0.01654 0.01630 2.12259 D82 -1.01404 0.00067 0.00000 0.02362 0.02348 -0.99056 D83 -0.04432 0.00042 0.00000 -0.01644 -0.01645 -0.06077 D84 3.11853 0.00191 0.00000 -0.00936 -0.00927 3.10926 D85 -2.19015 -0.00675 0.00000 -0.02545 -0.02569 -2.21584 D86 0.97270 -0.00525 0.00000 -0.01837 -0.01851 0.95419 Item Value Threshold Converged? Maximum Force 0.056222 0.000015 NO RMS Force 0.008958 0.000010 NO Maximum Displacement 0.168283 0.000060 NO RMS Displacement 0.039674 0.000040 NO Predicted change in Energy=-1.144560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273252 1.049671 0.532521 2 6 0 0.153637 0.851089 0.348275 3 6 0 -0.491685 3.377526 0.645407 4 6 0 -1.628200 2.418416 0.638431 5 1 0 -1.905645 0.461518 -0.150603 6 1 0 -2.472273 2.708516 -0.002590 7 6 0 0.779492 1.687227 -0.744645 8 1 0 1.875660 1.591213 -0.731396 9 1 0 0.426958 1.263185 -1.706524 10 6 0 0.350452 3.170542 -0.619766 11 1 0 1.232931 3.831847 -0.584127 12 1 0 -0.244630 3.462580 -1.502098 13 1 0 -0.837010 4.416981 0.749370 14 1 0 0.538472 -0.174742 0.419095 15 8 0 0.045449 2.066690 4.061123 16 6 0 1.589094 1.983134 2.278290 17 6 0 0.790421 3.220364 2.131613 18 1 0 2.678389 2.098597 2.247425 19 1 0 1.408684 4.127932 2.066952 20 6 0 1.069888 1.273085 3.469372 21 8 0 1.395610 0.215540 3.956241 22 6 0 -0.140353 3.235792 3.331973 23 8 0 -0.952677 4.074625 3.644340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452376 0.000000 3 C 2.458149 2.624426 0.000000 4 C 1.417980 2.390743 1.487147 0.000000 5 H 1.101137 2.154365 3.337067 2.128145 0.000000 6 H 2.115599 3.235514 2.188654 1.098875 2.322063 7 C 2.500279 1.511720 2.530858 2.871327 3.010849 8 H 3.436045 2.163062 3.269682 3.851977 3.988960 9 H 2.819509 2.113464 3.293314 3.325214 2.916264 10 C 2.909000 2.521053 1.533851 2.462482 3.556530 11 H 3.907475 3.304417 2.166209 3.417383 4.625767 12 H 3.319618 3.225273 2.163341 2.754343 3.686717 13 H 3.402368 3.722613 1.100239 2.152336 4.194952 14 H 2.189611 1.097926 3.705542 3.386302 2.589032 15 O 3.901837 3.908277 3.697826 3.826177 4.911413 16 C 3.480243 2.658387 2.990029 3.637250 4.519739 17 C 3.395254 3.033027 1.969088 2.953378 4.482021 18 H 4.433578 3.396677 3.775114 4.608455 5.426226 19 H 4.361531 3.907262 2.489037 3.766402 5.417095 20 C 3.763683 3.280067 3.852526 4.075008 4.755697 21 O 4.420460 3.868312 4.951935 5.000396 5.274937 22 C 3.728205 3.830887 2.713146 3.183859 4.789696 23 O 4.351613 4.741220 3.113208 3.497835 5.325814 6 7 8 9 10 6 H 0.000000 7 C 3.488217 0.000000 8 H 4.547972 1.100444 0.000000 9 H 3.660316 1.108739 1.776855 0.000000 10 C 2.926116 1.549159 2.198409 2.196567 0.000000 11 H 3.915176 2.197901 2.335643 2.916743 1.103342 12 H 2.789181 2.185049 2.931147 2.308713 1.103593 13 H 2.481610 3.506668 4.187626 4.192310 2.199593 14 H 4.189938 2.208916 2.496057 2.568721 3.507921 15 O 4.823342 4.876291 5.152086 5.835831 4.818946 16 C 4.714159 3.143430 3.048596 4.212794 3.367923 17 C 3.932174 3.259369 3.468241 4.323650 2.786780 18 H 5.653662 3.567564 3.126529 4.626074 3.845665 19 H 4.621642 3.775977 3.805754 4.838355 3.042188 20 C 5.163515 4.244265 4.289164 5.215684 4.564974 21 O 6.070239 4.964252 4.908856 5.839757 5.546552 22 C 4.103070 4.456791 4.824927 5.440540 3.982636 23 O 4.180375 5.288031 5.771819 6.199947 4.549519 11 12 13 14 15 11 H 0.000000 12 H 1.778262 0.000000 13 H 2.530860 2.516128 0.000000 14 H 4.188256 4.187403 4.804680 0.000000 15 O 5.109231 5.743003 4.155756 4.304818 0.000000 16 C 3.426080 4.454508 3.761275 3.035926 2.359727 17 C 2.818683 3.786008 2.447657 3.810897 2.368323 18 H 3.620937 4.946050 4.469575 3.618025 3.197326 19 H 2.673345 3.989268 2.619678 4.688892 3.175507 20 C 4.796321 5.589039 4.573702 3.418011 1.424588 21 O 5.806814 6.559506 5.737658 3.660384 2.293620 22 C 4.192497 4.840511 2.924102 4.536233 1.390318 23 O 4.766106 5.230847 2.917437 5.539211 2.280739 16 17 18 19 20 16 C 0.000000 17 C 1.479908 0.000000 18 H 1.095833 2.199135 0.000000 19 H 2.162723 1.100050 2.400609 0.000000 20 C 1.480682 2.378990 2.182178 3.198705 0.000000 21 O 2.444861 3.567140 2.848066 4.344698 1.208941 22 C 2.381257 1.519027 3.227192 2.189910 2.309931 23 O 3.563850 2.460996 4.363566 2.840250 3.459770 21 22 23 21 O 0.000000 22 C 3.445405 0.000000 23 O 4.528165 1.208753 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 -1.407430 -0.447275 1.649372 2 6 0 -1.320889 -1.362336 0.524841 3 6 0 -1.278844 1.157205 -0.208479 4 6 0 -1.439699 0.912802 1.249602 5 1 0 -2.161223 -0.723717 2.402950 6 1 0 -2.236697 1.497360 1.729824 7 6 0 -2.325856 -1.117176 -0.577536 8 1 0 -2.110324 -1.750541 -1.451248 9 1 0 -3.311716 -1.433663 -0.181028 10 6 0 -2.358896 0.380551 -0.972020 11 1 0 -2.199899 0.503429 -2.056909 12 1 0 -3.348168 0.807652 -0.733601 13 1 0 -1.293883 2.231588 -0.445124 14 1 0 -1.127779 -2.420859 0.743195 15 8 0 2.242201 0.242024 0.453799 16 6 0 0.773522 -0.855280 -1.031872 17 6 0 0.420185 0.581784 -1.020574 18 1 0 0.933305 -1.311097 -2.015513 19 1 0 0.420054 1.033991 -2.023380 20 6 0 1.887448 -1.033259 -0.072753 21 8 0 2.480242 -2.031364 0.264768 22 6 0 1.430738 1.231002 -0.090659 23 8 0 1.546889 2.399059 0.197848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2074052 0.7385124 0.5935415 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.1747894491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.50D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007356 0.001048 0.000904 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.576762522 A.U. after 17 cycles NFock= 17 Conv=0.42D-09 -V/T= 2.0103 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 0.005353227 0.065798491 -0.022819011 2 6 0.019310831 -0.029486518 0.014044859 3 6 0.016084754 0.016731686 0.038005522 4 6 0.032292823 -0.043402082 -0.037252403 5 1 -0.003998903 -0.014022428 0.025357745 6 1 -0.010809025 0.005943418 0.026383822 7 6 0.008297528 0.006057435 0.004113747 8 1 -0.005018515 -0.001647826 -0.001033989 9 1 0.001949752 0.001291970 0.004332876 10 6 0.005581755 0.000162782 -0.001375709 11 1 -0.004100525 -0.002476230 -0.000905272 12 1 0.002180021 0.000745688 0.004559784 13 1 0.005020779 -0.004804143 0.001904193 14 1 -0.000473859 0.005620987 0.001030297 15 8 -0.000205295 -0.000578988 -0.008175526 16 6 -0.030778892 0.003851796 -0.008929522 17 6 -0.028385557 0.003944501 -0.018771463 18 1 -0.005001642 -0.013663685 -0.013974606 19 1 -0.010188923 0.000009365 -0.006089349 20 6 0.001258710 -0.007853867 0.000862070 21 8 -0.003662161 0.013351339 -0.002827118 22 6 -0.004340992 0.004717481 0.002804676 23 8 0.009634108 -0.010291173 -0.001245625 ------------------------------------------------------------------- Cartesian Forces: Max 0.065798491 RMS 0.016154483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050466737 RMS 0.007660665 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03167 -0.00267 0.00157 0.00322 0.00582 Eigenvalues --- 0.01097 0.01146 0.01324 0.01698 0.02156 Eigenvalues --- 0.02169 0.02384 0.02728 0.02981 0.03373 Eigenvalues --- 0.03589 0.03698 0.03845 0.03897 0.04052 Eigenvalues --- 0.04217 0.04384 0.04447 0.04666 0.05341 Eigenvalues --- 0.05575 0.05804 0.06503 0.06893 0.07237 Eigenvalues --- 0.07665 0.07958 0.09738 0.10046 0.10656 Eigenvalues --- 0.11705 0.14438 0.15438 0.17827 0.18488 Eigenvalues --- 0.19779 0.21099 0.21489 0.21749 0.22383 Eigenvalues --- 0.23604 0.25158 0.26151 0.27569 0.28475 Eigenvalues --- 0.28572 0.28884 0.29035 0.29200 0.29395 Eigenvalues --- 0.29553 0.29594 0.29793 0.29922 0.30157 Eigenvalues --- 0.31551 0.75160 0.76056 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D1 1 0.73303 0.54005 0.11623 -0.09661 0.08359 A8 D13 D76 D73 R2 1 -0.07670 -0.07537 0.07121 0.06983 0.06952 RFO step: Lambda0=3.500703752D-02 Lambda=-6.33215728D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.03875825 RMS(Int)= 0.00408704 Iteration 2 RMS(Cart)= 0.00624429 RMS(Int)= 0.00050225 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00050219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74459 -0.00533 0.00000 -0.02813 -0.02766 2.71694 R2 2.67959 -0.03088 0.00000 -0.01281 -0.01225 2.66734 R3 2.08085 -0.00595 0.00000 -0.00557 -0.00557 2.07528 R4 2.85674 0.00168 0.00000 -0.00397 -0.00348 2.85325 R5 2.07478 -0.00535 0.00000 -0.00501 -0.00501 2.06977 R6 5.02362 -0.03924 0.00000 0.25224 0.25199 5.27561 R7 2.81030 -0.00604 0.00000 -0.01458 -0.01455 2.79575 R8 2.89856 0.00360 0.00000 0.00322 0.00289 2.90145 R9 2.07915 -0.00593 0.00000 -0.00506 -0.00506 2.07409 R10 3.72104 -0.05047 0.00000 -0.09244 -0.09260 3.62843 R11 2.07657 -0.00552 0.00000 -0.00586 -0.00586 2.07072 R12 2.07954 -0.00487 0.00000 -0.00459 -0.00459 2.07495 R13 2.09521 -0.00487 0.00000 -0.00274 -0.00274 2.09247 R14 2.92749 0.00697 0.00000 0.00688 0.00710 2.93459 R15 2.08501 -0.00479 0.00000 -0.00367 -0.00367 2.08134 R16 2.08549 -0.00462 0.00000 -0.00479 -0.00479 2.08070 R17 2.69208 -0.00802 0.00000 0.00379 0.00371 2.69579 R18 2.62732 -0.00828 0.00000 -0.01297 -0.01311 2.61420 R19 2.79662 -0.00138 0.00000 -0.01597 -0.01656 2.78006 R20 2.07082 -0.00602 0.00000 -0.00631 -0.00631 2.06451 R21 2.79808 -0.00423 0.00000 -0.01539 -0.01529 2.78279 R22 2.07879 -0.00536 0.00000 -0.00350 -0.00350 2.07530 R23 2.87055 -0.00329 0.00000 0.00357 0.00355 2.87410 R24 2.28457 -0.01380 0.00000 -0.00300 -0.00300 2.28157 R25 2.28421 -0.01394 0.00000 -0.00310 -0.00310 2.28112 A1 1.96859 0.00769 0.00000 0.01153 0.01207 1.98066 A2 1.99599 0.00373 0.00000 0.02787 0.02662 2.02261 A3 2.00222 0.00155 0.00000 0.01801 0.01615 2.01836 A4 2.00736 -0.00032 0.00000 0.02626 0.02334 2.03070 A5 2.05322 0.00479 0.00000 0.02463 0.02340 2.07662 A6 1.96078 -0.01383 0.00000 -0.05601 -0.05539 1.90539 A7 2.00238 0.00221 0.00000 0.01481 0.01357 2.01595 A8 1.63664 0.00129 0.00000 -0.04994 -0.04943 1.58721 A9 1.73329 0.00320 0.00000 0.00847 0.00869 1.74198 A10 1.90571 -0.00153 0.00000 0.00468 0.00364 1.90935 A11 1.94968 0.00555 0.00000 -0.00069 -0.00063 1.94905 A12 2.03719 -0.00754 0.00000 0.00290 0.00370 2.04089 A13 1.95816 0.00226 0.00000 0.00605 0.00647 1.96463 A14 1.82792 0.00508 0.00000 0.00898 0.00915 1.83707 A15 1.78078 -0.00382 0.00000 -0.02226 -0.02274 1.75804 A16 2.01705 0.00633 0.00000 0.01849 0.01837 2.03542 A17 1.98618 0.00045 0.00000 0.01667 0.01495 2.00112 A18 2.00369 0.00554 0.00000 0.02250 0.02092 2.02461 A19 1.93417 0.00089 0.00000 0.00311 0.00271 1.93688 A20 1.85879 -0.00025 0.00000 -0.01155 -0.01154 1.84725 A21 1.93549 -0.00258 0.00000 0.00946 0.00997 1.94546 A22 1.86900 -0.00101 0.00000 -0.00250 -0.00241 1.86658 A23 1.93740 0.00187 0.00000 0.00341 0.00339 1.94079 A24 1.92631 0.00106 0.00000 -0.00302 -0.00334 1.92297 A25 1.92597 -0.00071 0.00000 0.00496 0.00470 1.93067 A26 1.90880 -0.00011 0.00000 -0.00071 -0.00050 1.90831 A27 1.90466 -0.00032 0.00000 -0.00225 -0.00231 1.90235 A28 1.93369 0.00121 0.00000 0.00039 0.00054 1.93423 A29 1.91587 0.00056 0.00000 -0.00269 -0.00270 1.91317 A30 1.87392 -0.00063 0.00000 0.00011 0.00007 1.87399 A31 1.92484 0.00031 0.00000 -0.00175 -0.00191 1.92293 A32 1.56344 0.00585 0.00000 -0.02928 -0.02988 1.53356 A33 2.16660 -0.00893 0.00000 -0.01105 -0.01050 2.15609 A34 1.76243 -0.00067 0.00000 -0.01383 -0.01360 1.74883 A35 2.03262 0.00315 0.00000 0.02123 0.02084 2.05345 A36 1.86648 -0.00185 0.00000 0.00698 0.00680 1.87328 A37 2.00617 0.00270 0.00000 0.01646 0.01578 2.02195 A38 2.08625 -0.00126 0.00000 0.03167 0.03131 2.11756 A39 1.82940 -0.00549 0.00000 -0.03027 -0.03017 1.79924 A40 1.76874 0.00233 0.00000 -0.00395 -0.00394 1.76480 A41 1.97387 0.00560 0.00000 0.00388 0.00406 1.97793 A42 1.83470 -0.00159 0.00000 -0.00414 -0.00396 1.83074 A43 1.96324 0.00023 0.00000 0.00291 0.00267 1.96591 A44 1.89564 0.00185 0.00000 -0.00260 -0.00249 1.89315 A45 2.11038 -0.00329 0.00000 -0.00685 -0.00691 2.10347 A46 2.27703 0.00144 0.00000 0.00935 0.00929 2.28631 A47 1.90075 0.00131 0.00000 0.00038 0.00030 1.90106 A48 2.13866 -0.00315 0.00000 0.00084 0.00086 2.13952 A49 2.24342 0.00181 0.00000 -0.00139 -0.00136 2.24207 D1 -0.86790 0.00446 0.00000 0.05659 0.05699 -0.81091 D2 2.97280 -0.00543 0.00000 -0.03859 -0.03918 2.93362 D3 0.97659 -0.00242 0.00000 -0.02412 -0.02391 0.95268 D4 1.46188 0.01839 0.00000 0.12335 0.12416 1.58604 D5 -0.98060 0.00851 0.00000 0.02816 0.02799 -0.95261 D6 -2.97682 0.01151 0.00000 0.04264 0.04326 -2.93356 D7 -0.07609 -0.00233 0.00000 -0.02132 -0.02089 -0.09698 D8 2.29746 0.01410 0.00000 0.05430 0.05464 2.35209 D9 -2.40287 -0.01739 0.00000 -0.09307 -0.09295 -2.49582 D10 -0.02932 -0.00095 0.00000 -0.01745 -0.01743 -0.04675 D11 3.00160 -0.00766 0.00000 -0.04536 -0.04565 2.95595 D12 -1.25467 -0.00855 0.00000 -0.05329 -0.05366 -1.30833 D13 0.84166 -0.00887 0.00000 -0.05870 -0.05923 0.78243 D14 -0.81852 0.00302 0.00000 0.05081 0.05096 -0.76755 D15 1.20840 0.00214 0.00000 0.04288 0.04295 1.25136 D16 -2.97846 0.00181 0.00000 0.03747 0.03739 -2.94107 D17 0.96270 0.00757 0.00000 0.03848 0.03844 1.00114 D18 2.98962 0.00669 0.00000 0.03055 0.03043 3.02005 D19 -1.19725 0.00636 0.00000 0.02514 0.02487 -1.17238 D20 -0.82271 0.00423 0.00000 0.02232 0.02120 -0.80151 D21 -2.95607 -0.00073 0.00000 0.02313 0.02221 -2.93387 D22 1.04797 0.00348 0.00000 0.02284 0.02201 1.06998 D23 1.25473 0.00032 0.00000 0.00950 0.01031 1.26504 D24 -0.87863 -0.00464 0.00000 0.01031 0.01131 -0.86732 D25 3.12541 -0.00043 0.00000 0.01002 0.01112 3.13652 D26 -3.00693 0.00334 0.00000 0.01529 0.01505 -2.99189 D27 1.14289 -0.00162 0.00000 0.01610 0.01605 1.15894 D28 -1.13625 0.00260 0.00000 0.01581 0.01585 -1.12040 D29 0.98480 -0.00151 0.00000 -0.01862 -0.01868 0.96612 D30 -1.38106 -0.01589 0.00000 -0.09243 -0.09258 -1.47364 D31 -3.12223 0.00416 0.00000 -0.00794 -0.00814 -3.13037 D32 0.79510 -0.01022 0.00000 -0.08175 -0.08205 0.71305 D33 -1.08286 -0.00192 0.00000 -0.03584 -0.03599 -1.11885 D34 2.83447 -0.01630 0.00000 -0.10965 -0.10990 2.72457 D35 -0.94238 0.00605 0.00000 0.02294 0.02281 -0.91957 D36 -3.07377 0.00507 0.00000 0.01971 0.01941 -3.05436 D37 1.16420 0.00609 0.00000 0.02127 0.02093 1.18514 D38 -3.11357 -0.00156 0.00000 0.01615 0.01635 -3.09722 D39 1.03822 -0.00254 0.00000 0.01292 0.01295 1.05117 D40 -1.00699 -0.00152 0.00000 0.01448 0.01447 -0.99252 D41 1.25184 -0.00078 0.00000 0.03467 0.03518 1.28701 D42 -0.87956 -0.00175 0.00000 0.03144 0.03178 -0.84778 D43 -2.92476 -0.00074 0.00000 0.03300 0.03330 -2.89147 D44 1.10661 -0.00282 0.00000 0.03018 0.03011 1.13672 D45 -2.94188 -0.00110 0.00000 0.03220 0.03169 -2.91019 D46 -0.89698 -0.00189 0.00000 0.02288 0.02258 -0.87440 D47 -1.00272 -0.00006 0.00000 0.01578 0.01626 -0.98646 D48 1.23197 0.00166 0.00000 0.01780 0.01784 1.24981 D49 -3.00631 0.00086 0.00000 0.00848 0.00873 -2.99758 D50 -3.04635 -0.00290 0.00000 0.01476 0.01503 -3.03132 D51 -0.81165 -0.00118 0.00000 0.01679 0.01660 -0.79504 D52 1.23325 -0.00197 0.00000 0.00747 0.00750 1.24075 D53 0.08148 0.00095 0.00000 0.02233 0.02204 0.10353 D54 2.19814 0.00113 0.00000 0.02502 0.02494 2.22308 D55 -2.01839 0.00144 0.00000 0.02370 0.02367 -1.99472 D56 -2.07661 0.00031 0.00000 0.00913 0.00881 -2.06780 D57 0.04005 0.00049 0.00000 0.01181 0.01171 0.05176 D58 2.10671 0.00080 0.00000 0.01050 0.01044 2.11715 D59 2.13710 -0.00030 0.00000 0.01202 0.01182 2.14892 D60 -2.02942 -0.00011 0.00000 0.01470 0.01471 -2.01471 D61 0.03723 0.00020 0.00000 0.01339 0.01344 0.05068 D62 0.00660 -0.00107 0.00000 0.00276 0.00291 0.00951 D63 3.13178 -0.00109 0.00000 -0.00290 -0.00265 3.12913 D64 0.03422 0.00066 0.00000 0.00696 0.00684 0.04106 D65 -3.13376 -0.00052 0.00000 0.00069 0.00047 -3.13329 D66 -0.13662 -0.00095 0.00000 -0.01673 -0.01681 -0.15344 D67 -2.30315 0.00273 0.00000 -0.00481 -0.00486 -2.30801 D68 1.83177 0.00017 0.00000 -0.00793 -0.00789 1.82388 D69 2.10699 -0.00660 0.00000 -0.04004 -0.04036 2.06663 D70 -0.05954 -0.00292 0.00000 -0.02812 -0.02841 -0.08794 D71 -2.20780 -0.00548 0.00000 -0.03124 -0.03144 -2.23924 D72 -1.90558 -0.00197 0.00000 0.00642 0.00643 -1.89915 D73 2.21108 0.00172 0.00000 0.01834 0.01839 2.22947 D74 0.06282 -0.00084 0.00000 0.01522 0.01536 0.07817 D75 -1.66737 -0.00453 0.00000 0.02226 0.02269 -1.64469 D76 1.49273 -0.00445 0.00000 0.02886 0.02926 1.52199 D77 -0.04529 0.00112 0.00000 -0.01185 -0.01208 -0.05737 D78 3.11481 0.00120 0.00000 -0.00525 -0.00550 3.10930 D79 2.24022 0.00598 0.00000 0.03659 0.03670 2.27692 D80 -0.88287 0.00606 0.00000 0.04319 0.04327 -0.83959 D81 2.12259 -0.00092 0.00000 0.01808 0.01777 2.14036 D82 -0.99056 0.00045 0.00000 0.02479 0.02458 -0.96599 D83 -0.06077 0.00009 0.00000 -0.01384 -0.01384 -0.07461 D84 3.10926 0.00146 0.00000 -0.00713 -0.00703 3.10223 D85 -2.21584 -0.00590 0.00000 -0.01759 -0.01778 -2.23362 D86 0.95419 -0.00453 0.00000 -0.01088 -0.01097 0.94322 Item Value Threshold Converged? Maximum Force 0.050467 0.000015 NO RMS Force 0.007661 0.000010 NO Maximum Displacement 0.173280 0.000060 NO RMS Displacement 0.040973 0.000040 NO Predicted change in Energy=-1.107085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278894 1.050008 0.511627 2 6 0 0.118972 0.807795 0.278387 3 6 0 -0.461282 3.365603 0.660099 4 6 0 -1.597611 2.418307 0.647650 5 1 0 -1.976051 0.457754 -0.096011 6 1 0 -2.484170 2.738879 0.089105 7 6 0 0.783993 1.672758 -0.765316 8 1 0 1.874787 1.549402 -0.741121 9 1 0 0.437133 1.286736 -1.743460 10 6 0 0.383922 3.164763 -0.605874 11 1 0 1.277640 3.806308 -0.553307 12 1 0 -0.200567 3.486389 -1.481805 13 1 0 -0.799525 4.402778 0.780532 14 1 0 0.500159 -0.216147 0.354956 15 8 0 0.031482 2.065136 4.045573 16 6 0 1.610047 2.022902 2.301749 17 6 0 0.775595 3.221023 2.121589 18 1 0 2.694399 2.149165 2.259573 19 1 0 1.357736 4.149280 2.047477 20 6 0 1.092949 1.300747 3.476322 21 8 0 1.437639 0.259415 3.980826 22 6 0 -0.173635 3.218595 3.309915 23 8 0 -1.015307 4.033735 3.600191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437740 0.000000 3 C 2.460185 2.650430 0.000000 4 C 1.411497 2.382595 1.479449 0.000000 5 H 1.098188 2.156809 3.364790 2.130731 0.000000 6 H 2.117427 3.246730 2.193374 1.095776 2.344352 7 C 2.504776 1.509876 2.539339 2.867813 3.089020 8 H 3.429938 2.161541 3.274022 3.839431 4.054234 9 H 2.843625 2.102016 3.302413 3.337370 3.037228 10 C 2.913065 2.531286 1.535380 2.460689 3.627303 11 H 3.907318 3.320437 2.165739 3.411145 4.691315 12 H 3.327539 3.221062 2.161090 2.761722 3.774308 13 H 3.397524 3.744288 1.097563 2.143065 4.209009 14 H 2.189229 1.095273 3.721077 3.380334 2.605596 15 O 3.903375 3.972437 3.659982 3.784779 4.875098 16 C 3.535115 2.791735 2.964501 3.630628 4.589013 17 C 3.395026 3.106802 1.920084 2.906709 4.486085 18 H 4.477781 3.515281 3.741172 4.592613 5.497523 19 H 4.349269 3.978660 2.418222 3.699982 5.416276 20 C 3.804987 3.379116 3.822353 4.060719 4.784450 21 O 4.476598 3.968332 4.927630 4.998362 5.321016 22 C 3.708744 3.884294 2.669435 3.123432 4.740388 23 O 4.302479 4.767354 3.065532 3.415580 5.231881 6 7 8 9 10 6 H 0.000000 7 C 3.542250 0.000000 8 H 4.593978 1.098014 0.000000 9 H 3.741794 1.107290 1.772153 0.000000 10 C 2.981664 1.552919 2.202354 2.196342 0.000000 11 H 3.962740 2.200152 2.342111 2.910525 1.101397 12 H 2.870779 2.184484 2.933876 2.305125 1.101056 13 H 2.466710 3.514283 4.196323 4.196377 2.203486 14 H 4.208215 2.214392 2.491615 2.581855 3.516710 15 O 4.736673 4.885170 5.155210 5.855199 4.792635 16 C 4.708612 3.195599 3.090849 4.275674 3.355816 17 C 3.871630 3.275884 3.492514 4.335277 2.756017 18 H 5.645908 3.609234 3.167909 4.675822 3.818447 19 H 4.537036 3.791325 3.847465 4.838685 2.992968 20 C 5.131982 4.269115 4.296502 5.260838 4.543303 21 O 6.055891 4.995062 4.914463 5.901173 5.530748 22 C 3.992783 4.462530 4.836645 5.444421 3.955651 23 O 4.020191 5.279142 5.776811 6.181439 4.517072 11 12 13 14 15 11 H 0.000000 12 H 1.774697 0.000000 13 H 2.539590 2.513302 0.000000 14 H 4.196374 4.192073 4.817132 0.000000 15 O 5.072897 5.711892 4.100687 4.364008 0.000000 16 C 3.382659 4.442454 3.712675 3.167837 2.352567 17 C 2.783825 3.742694 2.382432 3.874402 2.364634 18 H 3.558880 4.915985 4.412918 3.746593 3.207489 19 H 2.624524 3.914532 2.514595 4.759939 3.177262 20 C 4.748670 5.570749 4.524527 3.520695 1.426551 21 O 5.758855 6.552664 5.693351 3.775177 2.289563 22 C 4.168464 4.799273 2.862134 4.580746 1.383377 23 O 4.749829 5.175913 2.851882 5.557849 2.273657 16 17 18 19 20 16 C 0.000000 17 C 1.471143 0.000000 18 H 1.092493 2.202210 0.000000 19 H 2.156340 1.098200 2.414977 0.000000 20 C 1.472589 2.371387 2.182873 3.197789 0.000000 21 O 2.441087 3.558958 2.848387 4.344568 1.207355 22 C 2.372257 1.520908 3.236127 2.192036 2.304358 23 O 3.552729 2.460507 4.371588 2.838240 3.453883 21 22 23 21 O 0.000000 22 C 3.435560 0.000000 23 O 4.517446 1.207115 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 -1.429535 -0.390609 1.659546 2 6 0 -1.400120 -1.362472 0.600436 3 6 0 -1.241650 1.140419 -0.257004 4 6 0 -1.413260 0.943617 1.199220 5 1 0 -2.124210 -0.600554 2.483783 6 1 0 -2.133907 1.605966 1.691850 7 6 0 -2.346780 -1.126724 -0.551946 8 1 0 -2.124028 -1.802556 -1.388168 9 1 0 -3.352764 -1.397834 -0.176997 10 6 0 -2.327418 0.357331 -1.008850 11 1 0 -2.145785 0.430981 -2.092668 12 1 0 -3.306569 0.818904 -0.807504 13 1 0 -1.229422 2.205075 -0.523468 14 1 0 -1.211640 -2.412447 0.848734 15 8 0 2.232038 0.240292 0.463225 16 6 0 0.799491 -0.860340 -1.043755 17 6 0 0.421016 0.561134 -1.022962 18 1 0 0.944735 -1.332194 -2.018331 19 1 0 0.410077 1.022854 -2.019324 20 6 0 1.894693 -1.036901 -0.075314 21 8 0 2.498191 -2.025211 0.266359 22 6 0 1.421047 1.218237 -0.084179 23 8 0 1.520847 2.384875 0.209284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081622 0.7365484 0.5951162 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9779135756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.48D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008219 0.001639 0.001869 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.587639286 A.U. after 17 cycles NFock= 17 Conv=0.42D-09 -V/T= 2.0101 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 0.005258285 0.056614439 -0.022554605 2 6 0.016012924 -0.024107401 0.011737254 3 6 0.016669679 0.013344317 0.034909277 4 6 0.024933289 -0.035393922 -0.036500516 5 1 -0.002992305 -0.013789266 0.024823335 6 1 -0.009289707 0.005519816 0.025777618 7 6 0.007184006 0.006330608 0.005723775 8 1 -0.003582642 -0.001266751 -0.000915098 9 1 0.001735984 0.001040650 0.003128198 10 6 0.004918900 -0.001699921 -0.000416319 11 1 -0.002748054 -0.001996901 -0.000862679 12 1 0.001552356 0.000788571 0.003482732 13 1 0.003432912 -0.003479365 0.000008981 14 1 -0.000983688 0.003724065 -0.000329497 15 8 -0.001165101 -0.001192909 -0.006892708 16 6 -0.026161053 0.003765039 -0.007256388 17 6 -0.026535626 0.004546644 -0.016779262 18 1 -0.003420730 -0.012789443 -0.013018513 19 1 -0.008242629 0.000221583 -0.005031799 20 6 0.001338142 -0.006174662 0.000548083 21 8 -0.002338946 0.009570721 -0.001686167 22 6 -0.002889082 0.003061565 0.002464517 23 8 0.007313085 -0.006637477 -0.000360220 ------------------------------------------------------------------- Cartesian Forces: Max 0.056614439 RMS 0.014218489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043747312 RMS 0.006558608 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03187 0.00038 0.00176 0.00323 0.00604 Eigenvalues --- 0.01095 0.01147 0.01247 0.01704 0.02149 Eigenvalues --- 0.02179 0.02378 0.02713 0.02971 0.03372 Eigenvalues --- 0.03581 0.03692 0.03834 0.03892 0.04037 Eigenvalues --- 0.04209 0.04373 0.04429 0.04650 0.05332 Eigenvalues --- 0.05506 0.05731 0.06504 0.06890 0.07231 Eigenvalues --- 0.07652 0.07881 0.09702 0.10029 0.10579 Eigenvalues --- 0.11671 0.14358 0.15412 0.17749 0.18461 Eigenvalues --- 0.19758 0.21089 0.21454 0.21725 0.22348 Eigenvalues --- 0.23584 0.25150 0.26157 0.27564 0.28475 Eigenvalues --- 0.28554 0.28880 0.29034 0.29199 0.29395 Eigenvalues --- 0.29553 0.29593 0.29792 0.29915 0.30153 Eigenvalues --- 0.31489 0.75160 0.76055 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D1 1 0.71302 0.56548 0.12281 -0.10236 0.08752 D13 A8 D73 D76 R2 1 -0.07981 -0.07280 0.06888 0.06604 0.06453 RFO step: Lambda0=2.766398616D-02 Lambda=-5.59078685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.04114295 RMS(Int)= 0.00375320 Iteration 2 RMS(Cart)= 0.00420489 RMS(Int)= 0.00091896 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00091895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71694 -0.00342 0.00000 -0.03328 -0.03240 2.68454 R2 2.66734 -0.02418 0.00000 -0.03390 -0.03255 2.63480 R3 2.07528 -0.00440 0.00000 -0.00869 -0.00869 2.06659 R4 2.85325 0.00157 0.00000 -0.00244 -0.00212 2.85113 R5 2.06977 -0.00385 0.00000 -0.00620 -0.00620 2.06356 R6 5.27561 -0.03362 0.00000 0.23209 0.23172 5.50734 R7 2.79575 -0.00439 0.00000 -0.03272 -0.03239 2.76337 R8 2.90145 0.00306 0.00000 -0.00350 -0.00387 2.89758 R9 2.07409 -0.00435 0.00000 -0.00751 -0.00751 2.06658 R10 3.62843 -0.04375 0.00000 0.06947 0.06917 3.69760 R11 2.07072 -0.00401 0.00000 -0.00758 -0.00758 2.06313 R12 2.07495 -0.00344 0.00000 -0.00533 -0.00533 2.06962 R13 2.09247 -0.00367 0.00000 -0.00445 -0.00445 2.08802 R14 2.93459 0.00501 0.00000 0.00708 0.00698 2.94157 R15 2.08134 -0.00343 0.00000 -0.00531 -0.00531 2.07603 R16 2.08070 -0.00337 0.00000 -0.00431 -0.00431 2.07639 R17 2.69579 -0.00570 0.00000 -0.00195 -0.00220 2.69359 R18 2.61420 -0.00593 0.00000 -0.00864 -0.00897 2.60524 R19 2.78006 -0.00053 0.00000 -0.03156 -0.03239 2.74767 R20 2.06451 -0.00437 0.00000 -0.00809 -0.00809 2.05643 R21 2.78279 -0.00288 0.00000 -0.01443 -0.01426 2.76853 R22 2.07530 -0.00384 0.00000 -0.00644 -0.00644 2.06886 R23 2.87410 -0.00204 0.00000 -0.00700 -0.00697 2.86713 R24 2.28157 -0.00963 0.00000 -0.00294 -0.00294 2.27863 R25 2.28112 -0.00967 0.00000 -0.00332 -0.00332 2.27780 A1 1.98066 0.00663 0.00000 0.02770 0.02721 2.00787 A2 2.02261 0.00289 0.00000 0.03726 0.03308 2.05569 A3 2.01836 0.00118 0.00000 0.03252 0.02731 2.04567 A4 2.03070 -0.00062 0.00000 0.02751 0.02385 2.05455 A5 2.07662 0.00359 0.00000 0.02056 0.01878 2.09540 A6 1.90539 -0.01182 0.00000 -0.06629 -0.06501 1.84038 A7 2.01595 0.00192 0.00000 0.01583 0.01435 2.03030 A8 1.58721 0.00062 0.00000 -0.04767 -0.04678 1.54043 A9 1.74198 0.00318 0.00000 0.00533 0.00504 1.74702 A10 1.90935 -0.00114 0.00000 0.02402 0.02243 1.93177 A11 1.94905 0.00424 0.00000 0.01514 0.01442 1.96347 A12 2.04089 -0.00608 0.00000 -0.02457 -0.02355 2.01734 A13 1.96463 0.00195 0.00000 0.01833 0.01809 1.98272 A14 1.83707 0.00420 0.00000 -0.01309 -0.01235 1.82473 A15 1.75804 -0.00318 0.00000 -0.02390 -0.02444 1.73361 A16 2.03542 0.00482 0.00000 0.02322 0.02263 2.05805 A17 2.00112 0.00062 0.00000 0.03395 0.02963 2.03075 A18 2.02461 0.00430 0.00000 0.02893 0.02476 2.04937 A19 1.93688 0.00065 0.00000 0.00406 0.00384 1.94072 A20 1.84725 -0.00006 0.00000 -0.01360 -0.01343 1.83382 A21 1.94546 -0.00188 0.00000 0.01365 0.01347 1.95893 A22 1.86658 -0.00084 0.00000 -0.00423 -0.00423 1.86235 A23 1.94079 0.00155 0.00000 0.00581 0.00579 1.94657 A24 1.92297 0.00056 0.00000 -0.00758 -0.00756 1.91541 A25 1.93067 -0.00021 0.00000 0.00877 0.00792 1.93859 A26 1.90831 -0.00007 0.00000 0.00445 0.00476 1.91307 A27 1.90235 -0.00039 0.00000 -0.00980 -0.00963 1.89272 A28 1.93423 0.00074 0.00000 0.00138 0.00162 1.93585 A29 1.91317 0.00034 0.00000 -0.00415 -0.00395 1.90923 A30 1.87399 -0.00044 0.00000 -0.00117 -0.00129 1.87270 A31 1.92293 0.00035 0.00000 -0.00303 -0.00337 1.91955 A32 1.53356 0.00520 0.00000 -0.00384 -0.00442 1.52913 A33 2.15609 -0.00801 0.00000 -0.04221 -0.04156 2.11454 A34 1.74883 -0.00055 0.00000 -0.02562 -0.02552 1.72331 A35 2.05345 0.00262 0.00000 0.02936 0.02902 2.08247 A36 1.87328 -0.00125 0.00000 0.00642 0.00616 1.87944 A37 2.02195 0.00216 0.00000 0.02537 0.02336 2.04531 A38 2.11756 -0.00155 0.00000 0.00201 0.00156 2.11912 A39 1.79924 -0.00458 0.00000 -0.03660 -0.03616 1.76307 A40 1.76480 0.00256 0.00000 -0.00958 -0.00950 1.75530 A41 1.97793 0.00471 0.00000 0.02496 0.02475 2.00268 A42 1.83074 -0.00133 0.00000 0.00210 0.00229 1.83303 A43 1.96591 0.00010 0.00000 0.01649 0.01576 1.98167 A44 1.89315 0.00128 0.00000 -0.00358 -0.00333 1.88981 A45 2.10347 -0.00232 0.00000 -0.00539 -0.00550 2.09797 A46 2.28631 0.00104 0.00000 0.00894 0.00881 2.29512 A47 1.90106 0.00099 0.00000 -0.00301 -0.00303 1.89803 A48 2.13952 -0.00223 0.00000 -0.00163 -0.00164 2.13787 A49 2.24207 0.00121 0.00000 0.00441 0.00442 2.24649 D1 -0.81091 0.00452 0.00000 0.08329 0.08401 -0.72690 D2 2.93362 -0.00435 0.00000 -0.03002 -0.03007 2.90355 D3 0.95268 -0.00178 0.00000 0.00036 0.00103 0.95370 D4 1.58604 0.01767 0.00000 0.21212 0.21331 1.79935 D5 -0.95261 0.00880 0.00000 0.09881 0.09923 -0.85338 D6 -2.93356 0.01137 0.00000 0.12919 0.13033 -2.80323 D7 -0.09698 -0.00199 0.00000 -0.01589 -0.01556 -0.11254 D8 2.35209 0.01267 0.00000 0.11039 0.11106 2.46315 D9 -2.49582 -0.01586 0.00000 -0.14650 -0.14665 -2.64246 D10 -0.04675 -0.00119 0.00000 -0.02022 -0.02003 -0.06677 D11 2.95595 -0.00671 0.00000 -0.06667 -0.06678 2.88917 D12 -1.30833 -0.00742 0.00000 -0.07728 -0.07738 -1.38571 D13 0.78243 -0.00782 0.00000 -0.08728 -0.08746 0.69497 D14 -0.76755 0.00247 0.00000 0.04413 0.04443 -0.72312 D15 1.25136 0.00176 0.00000 0.03351 0.03382 1.28518 D16 -2.94107 0.00136 0.00000 0.02352 0.02374 -2.91732 D17 1.00114 0.00653 0.00000 0.02849 0.02819 1.02933 D18 3.02005 0.00582 0.00000 0.01788 0.01759 3.03764 D19 -1.17238 0.00542 0.00000 0.00788 0.00751 -1.16487 D20 -0.80151 0.00319 0.00000 0.01334 0.01260 -0.78891 D21 -2.93387 -0.00107 0.00000 -0.00489 -0.00515 -2.93902 D22 1.06998 0.00282 0.00000 0.01876 0.01785 1.08783 D23 1.26504 0.00032 0.00000 0.01005 0.01109 1.27613 D24 -0.86732 -0.00393 0.00000 -0.00818 -0.00666 -0.87398 D25 3.13652 -0.00004 0.00000 0.01546 0.01634 -3.13032 D26 -2.99189 0.00273 0.00000 0.01718 0.01711 -2.97478 D27 1.15894 -0.00152 0.00000 -0.00104 -0.00064 1.15830 D28 -1.12040 0.00237 0.00000 0.02260 0.02236 -1.09804 D29 0.96612 -0.00175 0.00000 -0.04858 -0.04908 0.91704 D30 -1.47364 -0.01516 0.00000 -0.17852 -0.17897 -1.65261 D31 -3.13037 0.00294 0.00000 0.00354 0.00322 -3.12715 D32 0.71305 -0.01048 0.00000 -0.12640 -0.12667 0.58638 D33 -1.11885 -0.00219 0.00000 -0.03314 -0.03380 -1.15265 D34 2.72457 -0.01560 0.00000 -0.16308 -0.16369 2.56088 D35 -0.91957 0.00499 0.00000 0.05366 0.05363 -0.86594 D36 -3.05436 0.00425 0.00000 0.04324 0.04310 -3.01126 D37 1.18514 0.00503 0.00000 0.04771 0.04747 1.23260 D38 -3.09722 -0.00105 0.00000 0.00284 0.00279 -3.09444 D39 1.05117 -0.00179 0.00000 -0.00759 -0.00774 1.04343 D40 -0.99252 -0.00100 0.00000 -0.00311 -0.00337 -0.99589 D41 1.28701 -0.00042 0.00000 0.02977 0.03028 1.31730 D42 -0.84778 -0.00116 0.00000 0.01934 0.01976 -0.82802 D43 -2.89147 -0.00037 0.00000 0.02382 0.02413 -2.86734 D44 1.13672 -0.00188 0.00000 0.01651 0.01616 1.15288 D45 -2.91019 -0.00085 0.00000 0.01809 0.01765 -2.89254 D46 -0.87440 -0.00136 0.00000 0.02015 0.01972 -0.85468 D47 -0.98646 0.00024 0.00000 0.01115 0.01133 -0.97513 D48 1.24981 0.00127 0.00000 0.01272 0.01282 1.26263 D49 -2.99758 0.00075 0.00000 0.01479 0.01490 -2.98269 D50 -3.03132 -0.00209 0.00000 0.00535 0.00536 -3.02597 D51 -0.79504 -0.00106 0.00000 0.00692 0.00684 -0.78820 D52 1.24075 -0.00158 0.00000 0.00899 0.00892 1.24967 D53 0.10353 0.00080 0.00000 0.01291 0.01272 0.11624 D54 2.22308 0.00107 0.00000 0.02539 0.02529 2.24838 D55 -1.99472 0.00119 0.00000 0.02220 0.02223 -1.97249 D56 -2.06780 0.00020 0.00000 -0.00678 -0.00696 -2.07476 D57 0.05176 0.00047 0.00000 0.00570 0.00561 0.05737 D58 2.11715 0.00059 0.00000 0.00251 0.00255 2.11970 D59 2.14892 -0.00008 0.00000 -0.00032 -0.00048 2.14844 D60 -2.01471 0.00019 0.00000 0.01217 0.01210 -2.00262 D61 0.05068 0.00031 0.00000 0.00897 0.00903 0.05971 D62 0.00951 -0.00119 0.00000 -0.01272 -0.01242 -0.00291 D63 3.12913 -0.00119 0.00000 -0.01354 -0.01308 3.11605 D64 0.04106 0.00087 0.00000 0.01822 0.01795 0.05901 D65 -3.13329 -0.00020 0.00000 0.01157 0.01122 -3.12207 D66 -0.15344 -0.00111 0.00000 -0.00889 -0.00888 -0.16232 D67 -2.30801 0.00235 0.00000 0.01841 0.01855 -2.28946 D68 1.82388 0.00032 0.00000 -0.01855 -0.01854 1.80534 D69 2.06663 -0.00639 0.00000 -0.05091 -0.05112 2.01551 D70 -0.08794 -0.00293 0.00000 -0.02360 -0.02368 -0.11163 D71 -2.23924 -0.00496 0.00000 -0.06056 -0.06078 -2.30002 D72 -1.89915 -0.00213 0.00000 0.01904 0.01920 -1.87995 D73 2.22947 0.00133 0.00000 0.04634 0.04664 2.27610 D74 0.07817 -0.00070 0.00000 0.00938 0.00954 0.08771 D75 -1.64469 -0.00403 0.00000 0.01214 0.01263 -1.63205 D76 1.52199 -0.00397 0.00000 0.01336 0.01368 1.53566 D77 -0.05737 0.00110 0.00000 0.00116 0.00088 -0.05648 D78 3.10930 0.00116 0.00000 0.00238 0.00193 3.11123 D79 2.27692 0.00556 0.00000 0.07201 0.07273 2.34965 D80 -0.83959 0.00562 0.00000 0.07324 0.07377 -0.76582 D81 2.14036 -0.00123 0.00000 -0.01839 -0.01877 2.12159 D82 -0.96599 0.00001 0.00000 -0.01108 -0.01134 -0.97733 D83 -0.07461 -0.00013 0.00000 -0.01699 -0.01699 -0.09161 D84 3.10223 0.00111 0.00000 -0.00968 -0.00956 3.09266 D85 -2.23362 -0.00511 0.00000 -0.05916 -0.05946 -2.29307 D86 0.94322 -0.00387 0.00000 -0.05185 -0.05202 0.89120 Item Value Threshold Converged? Maximum Force 0.043747 0.000015 NO RMS Force 0.006559 0.000010 NO Maximum Displacement 0.256025 0.000060 NO RMS Displacement 0.041518 0.000040 NO Predicted change in Energy=-1.507557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268497 1.061362 0.494177 2 6 0 0.092956 0.775769 0.206126 3 6 0 -0.459971 3.367622 0.632054 4 6 0 -1.569218 2.414819 0.641566 5 1 0 -2.030925 0.427034 0.033449 6 1 0 -2.521667 2.747863 0.224588 7 6 0 0.802738 1.666700 -0.783210 8 1 0 1.887509 1.522779 -0.738410 9 1 0 0.475844 1.310385 -1.776720 10 6 0 0.417538 3.164792 -0.608889 11 1 0 1.314762 3.794165 -0.532893 12 1 0 -0.144330 3.502004 -1.490876 13 1 0 -0.793945 4.400035 0.768151 14 1 0 0.467719 -0.246194 0.293244 15 8 0 -0.000577 2.048076 4.017222 16 6 0 1.621688 2.063124 2.327251 17 6 0 0.781203 3.234537 2.138835 18 1 0 2.702822 2.166465 2.258850 19 1 0 1.326280 4.179341 2.044965 20 6 0 1.091764 1.314244 3.469493 21 8 0 1.438348 0.275321 3.973947 22 6 0 -0.193658 3.210233 3.301163 23 8 0 -1.048973 4.010854 3.584595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420595 0.000000 3 C 2.447766 2.684184 0.000000 4 C 1.394275 2.374640 1.462311 0.000000 5 H 1.093591 2.159238 3.387224 2.129383 0.000000 6 H 2.118348 3.275019 2.191054 1.091763 2.379835 7 C 2.507622 1.508752 2.547654 2.866329 3.198961 8 H 3.419437 2.161155 3.285161 3.827405 4.141323 9 H 2.874319 2.089041 3.303054 3.354125 3.215729 10 C 2.912712 2.545002 1.533331 2.464406 3.728659 11 H 3.898244 3.339112 2.165345 3.405773 4.780370 12 H 3.340797 3.220012 2.150470 2.785603 3.916408 13 H 3.383341 3.773297 1.093590 2.134984 4.225476 14 H 2.182778 1.091991 3.746340 3.369188 2.600760 15 O 3.872089 4.018951 3.662186 3.740347 4.756106 16 C 3.566070 2.914357 2.984747 3.625894 4.613015 17 C 3.410111 3.202279 1.956685 2.904864 4.496976 18 H 4.484049 3.599876 3.753998 4.574671 5.512386 19 H 4.342764 4.060384 2.417829 3.669738 5.421885 20 C 3.806216 3.455016 3.830836 4.035996 4.727021 21 O 4.478132 4.031998 4.932970 4.972693 5.252276 22 C 3.694874 3.948166 2.686976 3.098114 4.669016 23 O 4.277660 4.814959 3.078663 3.388127 5.139906 6 7 8 9 10 6 H 0.000000 7 C 3.638164 0.000000 8 H 4.676433 1.095193 0.000000 9 H 3.880290 1.104935 1.765219 0.000000 10 C 3.083413 1.556614 2.207668 2.192272 0.000000 11 H 4.048050 2.202483 2.351482 2.901732 1.098588 12 H 3.027090 2.183133 2.934605 2.295543 1.098776 13 H 2.451561 3.525229 4.211713 4.199366 2.211280 14 H 4.231491 2.220395 2.491863 2.589933 3.528624 15 O 4.607567 4.882102 5.143622 5.860114 4.777320 16 C 4.696536 3.240802 3.124245 4.326910 3.359251 17 C 3.848395 3.316162 3.525985 4.373463 2.772563 18 H 5.636624 3.621356 3.172165 4.688084 3.800409 19 H 4.491057 3.819167 3.888377 4.853805 2.982962 20 C 5.063749 4.277060 4.287556 5.282245 4.529051 21 O 5.987727 4.997047 4.895325 5.921819 5.513029 22 C 3.885708 4.478550 4.847361 5.462834 3.957794 23 O 3.879899 5.291655 5.788075 6.193650 4.522365 11 12 13 14 15 11 H 0.000000 12 H 1.769757 0.000000 13 H 2.550773 2.516280 0.000000 14 H 4.210045 4.196031 4.837848 0.000000 15 O 5.048019 5.698572 4.088717 4.398976 0.000000 16 C 3.357250 4.446042 3.705028 3.286605 2.342643 17 C 2.781367 3.755390 2.391287 3.952210 2.355251 18 H 3.517094 4.893913 4.408900 3.831477 3.227113 19 H 2.606501 3.888914 2.484817 4.836425 3.192591 20 C 4.713685 5.560529 4.513896 3.593459 1.425387 21 O 5.719191 6.540692 5.680979 3.842092 2.283646 22 C 4.161285 4.801168 2.862189 4.629458 1.378633 23 O 4.752673 5.180513 2.854620 5.590688 2.266892 16 17 18 19 20 16 C 0.000000 17 C 1.454003 0.000000 18 H 1.088213 2.201772 0.000000 19 H 2.155301 1.094794 2.447914 0.000000 20 C 1.465045 2.356825 2.188023 3.208279 0.000000 21 O 2.437512 3.543506 2.849014 4.356019 1.205801 22 C 2.357933 1.517218 3.250456 2.197138 2.296828 23 O 3.536524 2.458136 4.385811 2.835609 3.444955 21 22 23 21 O 0.000000 22 C 3.424878 0.000000 23 O 4.504727 1.205360 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 -1.431295 -0.354235 1.653546 2 6 0 -1.478707 -1.359431 0.650838 3 6 0 -1.245416 1.152229 -0.266759 4 6 0 -1.385400 0.954673 1.175367 5 1 0 -1.988729 -0.529625 2.577910 6 1 0 -1.966590 1.693937 1.730033 7 6 0 -2.368346 -1.117788 -0.543518 8 1 0 -2.138855 -1.815595 -1.355829 9 1 0 -3.388654 -1.360064 -0.195444 10 6 0 -2.315215 0.360492 -1.028196 11 1 0 -2.114357 0.412543 -2.107011 12 1 0 -3.289959 0.836770 -0.854002 13 1 0 -1.204445 2.209759 -0.542238 14 1 0 -1.293321 -2.403052 0.913388 15 8 0 2.214939 0.215468 0.481590 16 6 0 0.818330 -0.849392 -1.068744 17 6 0 0.450348 0.556992 -1.040511 18 1 0 0.926633 -1.352677 -2.027484 19 1 0 0.413833 1.040916 -2.021866 20 6 0 1.883321 -1.050620 -0.083016 21 8 0 2.475910 -2.042543 0.261775 22 6 0 1.434809 1.201991 -0.083032 23 8 0 1.542885 2.364278 0.217471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034302 0.7336933 0.5955884 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9028121068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.40D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002421 -0.000084 0.005360 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.602588419 A.U. after 17 cycles NFock= 17 Conv=0.48D-09 -V/T= 2.0098 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 0.007240745 0.032017364 -0.024288329 2 6 0.011362629 -0.016848048 0.009928513 3 6 0.012769559 0.009097143 0.027799321 4 6 0.015255453 -0.013638112 -0.031986742 5 1 -0.001243586 -0.012339619 0.023993776 6 1 -0.007160900 0.004555877 0.024803067 7 6 0.005505221 0.005677940 0.006847398 8 1 -0.001705683 -0.000738074 -0.000558978 9 1 0.001661708 0.000670611 0.001687721 10 6 0.005058305 -0.003266088 0.002045118 11 1 -0.001043795 -0.001291592 -0.000796751 12 1 0.000859622 0.000887510 0.002292379 13 1 0.002220856 -0.001575269 -0.001156042 14 1 -0.001690837 0.001421828 -0.002229422 15 8 -0.001805782 -0.001632841 -0.005160301 16 6 -0.021107061 0.007014350 -0.004875621 17 6 -0.018949315 0.002096406 -0.011364653 18 1 -0.001850472 -0.011490929 -0.012345520 19 1 -0.006753466 0.000719981 -0.005486757 20 6 0.000195459 -0.005425449 0.000265577 21 8 -0.000463805 0.005765299 -0.000366334 22 6 -0.003251745 0.001002336 0.000498685 23 8 0.004896891 -0.002680624 0.000453894 ------------------------------------------------------------------- Cartesian Forces: Max 0.032017364 RMS 0.010604087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034815748 RMS 0.005131615 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03136 0.00047 0.00174 0.00322 0.00606 Eigenvalues --- 0.01082 0.01147 0.01209 0.01696 0.02111 Eigenvalues --- 0.02164 0.02368 0.02685 0.02859 0.03323 Eigenvalues --- 0.03575 0.03610 0.03801 0.03874 0.04014 Eigenvalues --- 0.04109 0.04363 0.04410 0.04636 0.05297 Eigenvalues --- 0.05365 0.05595 0.06461 0.06885 0.07216 Eigenvalues --- 0.07625 0.07692 0.09629 0.10009 0.10487 Eigenvalues --- 0.11626 0.14231 0.15391 0.17629 0.18724 Eigenvalues --- 0.19773 0.21070 0.21400 0.21683 0.22316 Eigenvalues --- 0.23559 0.25142 0.26148 0.27547 0.28475 Eigenvalues --- 0.28530 0.28873 0.29032 0.29195 0.29394 Eigenvalues --- 0.29551 0.29597 0.29792 0.29907 0.30149 Eigenvalues --- 0.31482 0.75160 0.76051 Eigenvectors required to have negative eigenvalues: R6 R10 D4 R2 D30 1 0.68773 0.56377 0.12702 0.11339 -0.11157 D1 D13 D73 D29 A8 1 0.09769 -0.08725 0.08485 -0.07464 -0.07362 RFO step: Lambda0=1.623282494D-02 Lambda=-4.89216182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.05383060 RMS(Int)= 0.00478784 Iteration 2 RMS(Cart)= 0.00444910 RMS(Int)= 0.00120984 Iteration 3 RMS(Cart)= 0.00003417 RMS(Int)= 0.00120923 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00120923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68454 -0.00321 0.00000 -0.04894 -0.04765 2.63688 R2 2.63480 -0.00592 0.00000 0.05412 0.05604 2.69084 R3 2.06659 -0.00208 0.00000 -0.00647 -0.00647 2.06011 R4 2.85113 0.00163 0.00000 0.00297 0.00322 2.85435 R5 2.06356 -0.00209 0.00000 -0.00352 -0.00352 2.06004 R6 5.50734 -0.02645 0.00000 0.19013 0.18974 5.69707 R7 2.76337 -0.00407 0.00000 -0.05223 -0.05176 2.71161 R8 2.89758 0.00245 0.00000 -0.00225 -0.00267 2.89490 R9 2.06658 -0.00231 0.00000 -0.00489 -0.00489 2.06170 R10 3.69760 -0.03482 0.00000 0.04018 0.03964 3.73724 R11 2.06313 -0.00184 0.00000 -0.00552 -0.00552 2.05761 R12 2.06962 -0.00161 0.00000 -0.00231 -0.00231 2.06731 R13 2.08802 -0.00223 0.00000 -0.00450 -0.00450 2.08353 R14 2.94157 0.00401 0.00000 0.00520 0.00496 2.94654 R15 2.07603 -0.00165 0.00000 -0.00262 -0.00262 2.07341 R16 2.07639 -0.00201 0.00000 -0.00370 -0.00370 2.07269 R17 2.69359 -0.00294 0.00000 -0.00016 -0.00060 2.69299 R18 2.60524 -0.00293 0.00000 -0.00289 -0.00338 2.60186 R19 2.74767 -0.00189 0.00000 -0.05535 -0.05645 2.69122 R20 2.05643 -0.00215 0.00000 -0.00566 -0.00566 2.05076 R21 2.76853 -0.00071 0.00000 -0.00586 -0.00567 2.76287 R22 2.06886 -0.00227 0.00000 -0.00668 -0.00668 2.06218 R23 2.86713 -0.00092 0.00000 -0.00802 -0.00787 2.85926 R24 2.27863 -0.00525 0.00000 -0.00265 -0.00265 2.27598 R25 2.27780 -0.00515 0.00000 -0.00268 -0.00268 2.27512 A1 2.00787 0.00433 0.00000 0.02456 0.02347 2.03134 A2 2.05569 0.00190 0.00000 0.04560 0.04064 2.09633 A3 2.04567 0.00107 0.00000 0.02013 0.01363 2.05930 A4 2.05455 0.00012 0.00000 0.03515 0.03026 2.08481 A5 2.09540 0.00156 0.00000 0.01079 0.00902 2.10443 A6 1.84038 -0.00909 0.00000 -0.08050 -0.07837 1.76201 A7 2.03030 0.00156 0.00000 0.00980 0.00838 2.03868 A8 1.54043 -0.00098 0.00000 -0.05471 -0.05307 1.48736 A9 1.74702 0.00349 0.00000 0.01946 0.01840 1.76542 A10 1.93177 0.00027 0.00000 0.04173 0.03936 1.97114 A11 1.96347 0.00246 0.00000 0.01791 0.01648 1.97994 A12 2.01734 -0.00453 0.00000 -0.03751 -0.03645 1.98089 A13 1.98272 0.00184 0.00000 0.01854 0.01749 2.00021 A14 1.82473 0.00176 0.00000 -0.02185 -0.02032 1.80441 A15 1.73361 -0.00218 0.00000 -0.03012 -0.03072 1.70289 A16 2.05805 0.00187 0.00000 0.00914 0.00801 2.06607 A17 2.03075 0.00122 0.00000 0.02595 0.02079 2.05155 A18 2.04937 0.00326 0.00000 0.04274 0.03808 2.08745 A19 1.94072 0.00022 0.00000 0.00030 0.00011 1.94083 A20 1.83382 0.00007 0.00000 -0.01019 -0.00989 1.82393 A21 1.95893 -0.00066 0.00000 0.01766 0.01725 1.97617 A22 1.86235 -0.00060 0.00000 -0.00543 -0.00550 1.85684 A23 1.94657 0.00068 0.00000 0.00426 0.00445 1.95102 A24 1.91541 0.00025 0.00000 -0.00896 -0.00899 1.90642 A25 1.93859 0.00081 0.00000 0.01437 0.01333 1.95192 A26 1.91307 -0.00009 0.00000 0.00467 0.00505 1.91812 A27 1.89272 -0.00066 0.00000 -0.01309 -0.01290 1.87982 A28 1.93585 -0.00012 0.00000 -0.00069 -0.00034 1.93551 A29 1.90923 0.00018 0.00000 -0.00456 -0.00438 1.90485 A30 1.87270 -0.00018 0.00000 -0.00163 -0.00178 1.87092 A31 1.91955 0.00013 0.00000 -0.00536 -0.00581 1.91374 A32 1.52913 0.00497 0.00000 0.01082 0.01004 1.53918 A33 2.11454 -0.00733 0.00000 -0.06823 -0.06737 2.04717 A34 1.72331 -0.00083 0.00000 -0.03096 -0.03089 1.69242 A35 2.08247 0.00167 0.00000 0.03245 0.03197 2.11444 A36 1.87944 -0.00045 0.00000 0.00816 0.00794 1.88737 A37 2.04531 0.00192 0.00000 0.03103 0.02729 2.07260 A38 2.11912 -0.00090 0.00000 -0.00068 -0.00148 2.11764 A39 1.76307 -0.00412 0.00000 -0.05729 -0.05628 1.70679 A40 1.75530 0.00132 0.00000 -0.01777 -0.01753 1.73777 A41 2.00268 0.00342 0.00000 0.03815 0.03736 2.04004 A42 1.83303 -0.00035 0.00000 0.00952 0.00962 1.84265 A43 1.98167 0.00048 0.00000 0.02451 0.02255 2.00423 A44 1.88981 0.00035 0.00000 -0.00664 -0.00633 1.88348 A45 2.09797 -0.00084 0.00000 -0.00080 -0.00094 2.09703 A46 2.29512 0.00048 0.00000 0.00741 0.00724 2.30237 A47 1.89803 0.00034 0.00000 -0.00670 -0.00655 1.89148 A48 2.13787 -0.00085 0.00000 0.00170 0.00160 2.13947 A49 2.24649 0.00049 0.00000 0.00490 0.00484 2.25133 D1 -0.72690 0.00483 0.00000 0.10294 0.10351 -0.62339 D2 2.90355 -0.00277 0.00000 -0.02330 -0.02325 2.88030 D3 0.95370 -0.00137 0.00000 0.00528 0.00552 0.95922 D4 1.79935 0.01664 0.00000 0.25117 0.25277 2.05212 D5 -0.85338 0.00903 0.00000 0.12493 0.12601 -0.72737 D6 -2.80323 0.01044 0.00000 0.15351 0.15478 -2.64845 D7 -0.11254 -0.00135 0.00000 -0.01193 -0.01159 -0.12413 D8 2.46315 0.01091 0.00000 0.13939 0.13890 2.60205 D9 -2.64246 -0.01338 0.00000 -0.16860 -0.16739 -2.80986 D10 -0.06677 -0.00112 0.00000 -0.01728 -0.01690 -0.08368 D11 2.88917 -0.00558 0.00000 -0.08083 -0.08105 2.80812 D12 -1.38571 -0.00614 0.00000 -0.09271 -0.09286 -1.47858 D13 0.69497 -0.00615 0.00000 -0.10034 -0.10071 0.59426 D14 -0.72312 0.00176 0.00000 0.04065 0.04091 -0.68222 D15 1.28518 0.00120 0.00000 0.02876 0.02909 1.31427 D16 -2.91732 0.00119 0.00000 0.02114 0.02125 -2.89607 D17 1.02933 0.00526 0.00000 0.03577 0.03534 1.06467 D18 3.03764 0.00470 0.00000 0.02388 0.02352 3.06116 D19 -1.16487 0.00469 0.00000 0.01625 0.01568 -1.14919 D20 -0.78891 0.00116 0.00000 -0.00391 -0.00500 -0.79391 D21 -2.93902 -0.00179 0.00000 -0.02740 -0.02737 -2.96638 D22 1.08783 0.00144 0.00000 0.00580 0.00418 1.09200 D23 1.27613 -0.00004 0.00000 0.00730 0.00869 1.28481 D24 -0.87398 -0.00299 0.00000 -0.01619 -0.01368 -0.88766 D25 -3.13032 0.00024 0.00000 0.01701 0.01786 -3.11246 D26 -2.97478 0.00156 0.00000 0.00827 0.00815 -2.96663 D27 1.15830 -0.00139 0.00000 -0.01521 -0.01422 1.14408 D28 -1.09804 0.00184 0.00000 0.01798 0.01732 -1.08072 D29 0.91704 -0.00291 0.00000 -0.07250 -0.07286 0.84419 D30 -1.65261 -0.01463 0.00000 -0.21985 -0.22065 -1.87326 D31 -3.12715 0.00178 0.00000 0.00146 0.00163 -3.12552 D32 0.58638 -0.00994 0.00000 -0.14589 -0.14617 0.44021 D33 -1.15265 -0.00229 0.00000 -0.04939 -0.04979 -1.20244 D34 2.56088 -0.01400 0.00000 -0.19674 -0.19758 2.36329 D35 -0.86594 0.00385 0.00000 0.06572 0.06611 -0.79983 D36 -3.01126 0.00351 0.00000 0.05370 0.05382 -2.95744 D37 1.23260 0.00415 0.00000 0.06050 0.06048 1.29308 D38 -3.09444 -0.00122 0.00000 -0.00898 -0.00893 -3.10336 D39 1.04343 -0.00156 0.00000 -0.02101 -0.02122 1.02221 D40 -0.99589 -0.00093 0.00000 -0.01420 -0.01456 -1.01045 D41 1.31730 -0.00038 0.00000 0.03031 0.03092 1.34821 D42 -0.82802 -0.00072 0.00000 0.01828 0.01862 -0.80940 D43 -2.86734 -0.00008 0.00000 0.02508 0.02528 -2.84206 D44 1.15288 -0.00034 0.00000 0.02781 0.02728 1.18015 D45 -2.89254 -0.00011 0.00000 0.02664 0.02606 -2.86648 D46 -0.85468 -0.00045 0.00000 0.02957 0.02905 -0.82563 D47 -0.97513 0.00078 0.00000 0.01364 0.01371 -0.96142 D48 1.26263 0.00101 0.00000 0.01247 0.01250 1.27513 D49 -2.98269 0.00066 0.00000 0.01540 0.01549 -2.96720 D50 -3.02597 -0.00095 0.00000 0.01197 0.01199 -3.01398 D51 -0.78820 -0.00072 0.00000 0.01080 0.01077 -0.77743 D52 1.24967 -0.00106 0.00000 0.01374 0.01376 1.26343 D53 0.11624 0.00039 0.00000 0.00851 0.00823 0.12447 D54 2.24838 0.00076 0.00000 0.02396 0.02388 2.27226 D55 -1.97249 0.00059 0.00000 0.01871 0.01879 -1.95370 D56 -2.07476 0.00008 0.00000 -0.00894 -0.00924 -2.08400 D57 0.05737 0.00045 0.00000 0.00651 0.00641 0.06379 D58 2.11970 0.00027 0.00000 0.00125 0.00132 2.12101 D59 2.14844 0.00024 0.00000 0.00088 0.00057 2.14900 D60 -2.00262 0.00061 0.00000 0.01633 0.01622 -1.98640 D61 0.05971 0.00044 0.00000 0.01108 0.01112 0.07083 D62 -0.00291 -0.00126 0.00000 -0.01336 -0.01286 -0.01577 D63 3.11605 -0.00133 0.00000 -0.01443 -0.01363 3.10242 D64 0.05901 0.00085 0.00000 0.01556 0.01506 0.07407 D65 -3.12207 0.00034 0.00000 0.01324 0.01260 -3.10947 D66 -0.16232 -0.00094 0.00000 -0.00758 -0.00755 -0.16988 D67 -2.28946 0.00260 0.00000 0.04012 0.04058 -2.24888 D68 1.80534 0.00000 0.00000 -0.02355 -0.02359 1.78174 D69 2.01551 -0.00588 0.00000 -0.07109 -0.07130 1.94421 D70 -0.11163 -0.00235 0.00000 -0.02339 -0.02317 -0.13479 D71 -2.30002 -0.00494 0.00000 -0.08707 -0.08734 -2.38735 D72 -1.87995 -0.00163 0.00000 0.02145 0.02163 -1.85831 D73 2.27610 0.00190 0.00000 0.06915 0.06976 2.34587 D74 0.08771 -0.00069 0.00000 0.00548 0.00560 0.09331 D75 -1.63205 -0.00378 0.00000 0.00138 0.00215 -1.62990 D76 1.53566 -0.00368 0.00000 0.00281 0.00323 1.53889 D77 -0.05648 0.00116 0.00000 0.00424 0.00390 -0.05258 D78 3.11123 0.00126 0.00000 0.00567 0.00498 3.11621 D79 2.34965 0.00521 0.00000 0.09550 0.09682 2.44647 D80 -0.76582 0.00531 0.00000 0.09692 0.09790 -0.66792 D81 2.12159 -0.00066 0.00000 -0.01830 -0.01898 2.10261 D82 -0.97733 -0.00006 0.00000 -0.01567 -0.01618 -0.99351 D83 -0.09161 -0.00012 0.00000 -0.01323 -0.01311 -0.10472 D84 3.09266 0.00048 0.00000 -0.01060 -0.01032 3.08234 D85 -2.29307 -0.00452 0.00000 -0.08463 -0.08515 -2.37822 D86 0.89120 -0.00392 0.00000 -0.08200 -0.08235 0.80885 Item Value Threshold Converged? Maximum Force 0.034816 0.000015 NO RMS Force 0.005132 0.000010 NO Maximum Displacement 0.389084 0.000060 NO RMS Displacement 0.055593 0.000040 NO Predicted change in Energy=-2.111893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238267 1.050592 0.490333 2 6 0 0.073599 0.739437 0.130793 3 6 0 -0.456772 3.375340 0.606782 4 6 0 -1.537044 2.432399 0.660405 5 1 0 -2.053762 0.380670 0.217144 6 1 0 -2.549440 2.760675 0.430482 7 6 0 0.828280 1.662412 -0.796601 8 1 0 1.907442 1.496806 -0.727608 9 1 0 0.528543 1.342783 -1.808344 10 6 0 0.459836 3.165011 -0.602499 11 1 0 1.363064 3.779065 -0.497783 12 1 0 -0.073805 3.522199 -1.491690 13 1 0 -0.773596 4.407648 0.762505 14 1 0 0.444844 -0.281882 0.217198 15 8 0 -0.053907 2.029715 3.968446 16 6 0 1.611249 2.107076 2.333970 17 6 0 0.778840 3.247150 2.145607 18 1 0 2.688558 2.173890 2.221563 19 1 0 1.279850 4.207551 2.013464 20 6 0 1.067036 1.324302 3.442427 21 8 0 1.415023 0.284151 3.939980 22 6 0 -0.228289 3.205753 3.274017 23 8 0 -1.091870 3.998587 3.548090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395378 0.000000 3 C 2.455351 2.730539 0.000000 4 C 1.423932 2.395993 1.434922 0.000000 5 H 1.090165 2.159128 3.416174 2.161728 0.000000 6 H 2.155723 3.324989 2.188186 1.088842 2.440416 7 C 2.510207 1.510459 2.560267 2.882794 3.313111 8 H 3.402642 2.161814 3.301363 3.829673 4.222493 9 H 2.913917 2.081166 3.306807 3.398328 3.420023 10 C 2.923800 2.563261 1.531917 2.473697 3.839602 11 H 3.897161 3.361126 2.166763 3.400814 4.871849 12 H 3.375386 3.224584 2.138180 2.821390 4.087730 13 H 3.399974 3.817403 1.091002 2.120114 4.260609 14 H 2.164012 1.090129 3.786814 3.389931 2.584957 15 O 3.802454 4.050760 3.643322 3.647600 4.559718 16 C 3.554559 3.014762 2.977983 3.580279 4.570966 17 C 3.410794 3.293245 1.977663 2.869314 4.467584 18 H 4.436092 3.642387 3.734180 4.512178 5.451874 19 H 4.315928 4.126416 2.384782 3.593998 5.383749 20 C 3.755555 3.506552 3.817019 3.968470 4.586095 21 O 4.418986 4.064063 4.916226 4.907676 5.089331 22 C 3.662468 4.006708 2.682370 3.023555 4.545098 23 O 4.249940 4.863980 3.072960 3.315095 5.010964 6 7 8 9 10 6 H 0.000000 7 C 3.757780 0.000000 8 H 4.775179 1.093972 0.000000 9 H 4.061618 1.102556 1.758714 0.000000 10 C 3.207224 1.559241 2.212267 2.186161 0.000000 11 H 4.148071 2.203522 2.357514 2.889545 1.097201 12 H 3.225435 2.180760 2.934515 2.283188 1.096821 13 H 2.444665 3.540217 4.228640 4.206926 2.220076 14 H 4.274152 2.226003 2.489092 2.597953 3.543050 15 O 4.390806 4.859921 5.117011 5.846574 4.737760 16 C 4.621882 3.257490 3.135828 4.349156 3.326835 17 C 3.775680 3.342219 3.548635 4.395792 2.767779 18 H 5.566769 3.582117 3.125091 4.647210 3.731602 19 H 4.388935 3.818130 3.905827 4.835037 2.933015 20 C 4.920760 4.259188 4.257374 5.278344 4.485346 21 O 5.845230 4.967803 4.847616 5.911834 5.463136 22 C 3.697503 4.479751 4.847148 5.465697 3.937329 23 O 3.657379 5.293490 5.791060 6.194387 4.508884 11 12 13 14 15 11 H 0.000000 12 H 1.765906 0.000000 13 H 2.559054 2.520937 0.000000 14 H 4.224407 4.202419 4.875822 0.000000 15 O 5.001524 5.660476 4.055930 4.434421 0.000000 16 C 3.297873 4.413349 3.667371 3.398285 2.334575 17 C 2.758943 3.746009 2.381130 4.035391 2.344858 18 H 3.424670 4.820460 4.370930 3.883626 3.254766 19 H 2.548899 3.819450 2.412794 4.907017 3.216183 20 C 4.651747 5.520668 4.480728 3.656372 1.425067 21 O 5.648971 6.496507 5.647090 3.888540 2.281570 22 C 4.133711 4.778699 2.837182 4.686240 1.376846 23 O 4.737509 5.163602 2.833392 5.637264 2.265066 16 17 18 19 20 16 C 0.000000 17 C 1.424133 0.000000 18 H 1.085217 2.191958 0.000000 19 H 2.150476 1.091258 2.482648 0.000000 20 C 1.462046 2.337123 2.200373 3.224957 0.000000 21 O 2.437382 3.521912 2.854113 4.372963 1.204396 22 C 2.339803 1.513054 3.268087 2.206145 2.290433 23 O 3.515502 2.455845 4.402367 2.832632 3.438581 21 22 23 21 O 0.000000 22 C 3.417563 0.000000 23 O 4.498348 1.203942 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 -1.395502 -0.350972 1.652271 2 6 0 -1.558486 -1.355624 0.697707 3 6 0 -1.230903 1.180408 -0.259935 4 6 0 -1.305331 0.981830 1.159229 5 1 0 -1.763218 -0.496906 2.668119 6 1 0 -1.684013 1.780586 1.794970 7 6 0 -2.394148 -1.084191 -0.530901 8 1 0 -2.169582 -1.799051 -1.327971 9 1 0 -3.429324 -1.289325 -0.211590 10 6 0 -2.293157 0.389567 -1.029972 11 1 0 -2.078366 0.424731 -2.105368 12 1 0 -3.257651 0.888460 -0.875463 13 1 0 -1.148348 2.229545 -0.547654 14 1 0 -1.394031 -2.401038 0.959323 15 8 0 2.187968 0.171025 0.492567 16 6 0 0.802796 -0.826145 -1.100289 17 6 0 0.469397 0.557675 -1.055132 18 1 0 0.841503 -1.363771 -2.042178 19 1 0 0.384091 1.076183 -2.011539 20 6 0 1.843631 -1.076293 -0.104464 21 8 0 2.412212 -2.084189 0.229348 22 6 0 1.445439 1.179131 -0.080214 23 8 0 1.574385 2.335446 0.229277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1951455 0.7418549 0.6018988 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.4115990494 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.26D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001941 -0.003936 0.009695 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.622820807 A.U. after 17 cycles NFock= 17 Conv=0.82D-09 -V/T= 2.0096 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 -0.001004675 0.036484984 -0.021212533 2 6 0.008211201 -0.009638901 0.007495614 3 6 0.005234716 0.006225707 0.015252064 4 6 0.011377984 -0.023027187 -0.031324602 5 1 0.001656270 -0.009599086 0.022643972 6 1 -0.003306331 0.002903102 0.023131462 7 6 0.004102109 0.004258463 0.007293059 8 1 -0.000620353 -0.000030137 -0.000124281 9 1 0.001735066 0.000257607 0.000671945 10 6 0.005229967 -0.004614890 0.004064388 11 1 -0.000137297 -0.000871629 -0.000649756 12 1 0.000366251 0.001080728 0.001363918 13 1 0.001207795 -0.000275439 -0.002453750 14 1 -0.002461604 -0.000206578 -0.004355313 15 8 -0.002088557 -0.001631179 -0.004186664 16 6 -0.012143402 0.005923636 -0.000012055 17 6 -0.011413729 0.004448860 -0.002191065 18 1 -0.001305399 -0.010532762 -0.011333268 19 1 -0.005002016 0.000934085 -0.005230080 20 6 -0.000532929 -0.004515369 -0.000648254 21 8 0.000551932 0.003540296 0.000413729 22 6 -0.003068150 -0.000927408 0.000057947 23 8 0.003411150 -0.000186905 0.001333522 ------------------------------------------------------------------- Cartesian Forces: Max 0.036484984 RMS 0.009331890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019535053 RMS 0.003979008 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03341 -0.00132 0.00149 0.00321 0.00625 Eigenvalues --- 0.01086 0.01141 0.01457 0.01798 0.02093 Eigenvalues --- 0.02280 0.02361 0.02641 0.02855 0.03342 Eigenvalues --- 0.03556 0.03595 0.03761 0.03881 0.03991 Eigenvalues --- 0.04112 0.04339 0.04380 0.04601 0.04990 Eigenvalues --- 0.05267 0.05500 0.06429 0.06877 0.07132 Eigenvalues --- 0.07450 0.07594 0.09513 0.09981 0.10353 Eigenvalues --- 0.11564 0.14038 0.15365 0.17517 0.18942 Eigenvalues --- 0.19799 0.21032 0.21335 0.21621 0.22261 Eigenvalues --- 0.23536 0.25132 0.26150 0.27527 0.28475 Eigenvalues --- 0.28519 0.28870 0.29030 0.29195 0.29393 Eigenvalues --- 0.29550 0.29595 0.29792 0.29898 0.30147 Eigenvalues --- 0.31458 0.75160 0.76049 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D30 D1 1 0.63186 0.61899 0.14158 -0.13511 0.09981 D13 D73 D29 D35 D6 1 -0.09074 0.08926 -0.08279 0.08009 0.07919 RFO step: Lambda0=4.724269748D-03 Lambda=-4.02345328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.06174224 RMS(Int)= 0.00390564 Iteration 2 RMS(Cart)= 0.00381607 RMS(Int)= 0.00110741 Iteration 3 RMS(Cart)= 0.00002039 RMS(Int)= 0.00110715 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 -0.00037 0.00000 -0.00946 -0.00915 2.62773 R2 2.69084 -0.01567 0.00000 -0.06943 -0.06808 2.62276 R3 2.06011 -0.00101 0.00000 -0.00483 -0.00483 2.05528 R4 2.85435 0.00052 0.00000 0.00116 0.00081 2.85516 R5 2.06004 -0.00099 0.00000 -0.00111 -0.00111 2.05894 R6 5.69707 -0.01836 0.00000 -0.15739 -0.15755 5.53953 R7 2.71161 -0.00143 0.00000 -0.03260 -0.03172 2.67989 R8 2.89490 0.00073 0.00000 -0.00881 -0.00895 2.88595 R9 2.06170 -0.00096 0.00000 -0.00314 -0.00314 2.05855 R10 3.73724 -0.01954 0.00000 0.14360 0.14337 3.88061 R11 2.05761 -0.00094 0.00000 -0.00341 -0.00341 2.05420 R12 2.06731 -0.00061 0.00000 -0.00014 -0.00014 2.06717 R13 2.08353 -0.00116 0.00000 -0.00361 -0.00361 2.07992 R14 2.94654 0.00075 0.00000 -0.00078 -0.00150 2.94504 R15 2.07341 -0.00066 0.00000 -0.00164 -0.00164 2.07177 R16 2.07269 -0.00093 0.00000 0.00015 0.00015 2.07284 R17 2.69299 -0.00150 0.00000 -0.01154 -0.01192 2.68107 R18 2.60186 -0.00163 0.00000 0.00561 0.00534 2.60721 R19 2.69122 0.00046 0.00000 -0.02624 -0.02640 2.66482 R20 2.05076 -0.00077 0.00000 -0.00273 -0.00273 2.04803 R21 2.76287 0.00000 0.00000 0.00613 0.00614 2.76901 R22 2.06218 -0.00084 0.00000 -0.00523 -0.00523 2.05695 R23 2.85926 0.00035 0.00000 -0.01250 -0.01226 2.84699 R24 2.27598 -0.00273 0.00000 -0.00202 -0.00202 2.27395 R25 2.27512 -0.00227 0.00000 -0.00165 -0.00165 2.27347 A1 2.03134 0.00400 0.00000 0.03055 0.02896 2.06030 A2 2.09633 0.00037 0.00000 0.00616 0.00075 2.09708 A3 2.05930 -0.00005 0.00000 0.03048 0.02528 2.08458 A4 2.08481 0.00004 0.00000 0.01149 0.01111 2.09592 A5 2.10443 0.00117 0.00000 -0.00589 -0.00583 2.09860 A6 1.76201 -0.00655 0.00000 -0.03940 -0.03895 1.72306 A7 2.03868 0.00044 0.00000 0.00361 0.00339 2.04208 A8 1.48736 -0.00019 0.00000 0.00330 0.00378 1.49114 A9 1.76542 0.00221 0.00000 0.01331 0.01274 1.77816 A10 1.97114 0.00062 0.00000 0.03922 0.03743 2.00857 A11 1.97994 0.00211 0.00000 0.02657 0.02482 2.00476 A12 1.98089 -0.00388 0.00000 -0.06313 -0.06272 1.91816 A13 2.00021 0.00083 0.00000 0.01293 0.01131 2.01153 A14 1.80441 0.00122 0.00000 -0.03191 -0.03134 1.77307 A15 1.70289 -0.00166 0.00000 -0.00200 -0.00149 1.70140 A16 2.06607 0.00223 0.00000 0.00869 0.00843 2.07450 A17 2.05155 0.00046 0.00000 0.04252 0.03791 2.08946 A18 2.08745 0.00115 0.00000 0.00489 -0.00034 2.08711 A19 1.94083 0.00041 0.00000 0.00264 0.00318 1.94401 A20 1.82393 0.00068 0.00000 0.00613 0.00596 1.82988 A21 1.97617 -0.00131 0.00000 -0.00327 -0.00389 1.97229 A22 1.85684 -0.00062 0.00000 -0.00560 -0.00569 1.85115 A23 1.95102 0.00117 0.00000 0.00437 0.00430 1.95532 A24 1.90642 -0.00036 0.00000 -0.00462 -0.00419 1.90223 A25 1.95192 0.00023 0.00000 0.00697 0.00652 1.95844 A26 1.91812 0.00030 0.00000 0.01089 0.01062 1.92874 A27 1.87982 -0.00058 0.00000 -0.01584 -0.01536 1.86447 A28 1.93551 0.00044 0.00000 0.00146 0.00169 1.93720 A29 1.90485 -0.00023 0.00000 -0.00061 -0.00070 1.90414 A30 1.87092 -0.00021 0.00000 -0.00397 -0.00399 1.86693 A31 1.91374 0.00033 0.00000 -0.00175 -0.00210 1.91164 A32 1.53918 0.00316 0.00000 0.06100 0.06113 1.60030 A33 2.04717 -0.00617 0.00000 -0.09145 -0.09246 1.95471 A34 1.69242 -0.00042 0.00000 -0.02114 -0.02138 1.67104 A35 2.11444 0.00238 0.00000 0.02721 0.02887 2.14330 A36 1.88737 -0.00055 0.00000 0.00086 0.00089 1.88827 A37 2.07260 0.00091 0.00000 0.01459 0.01087 2.08347 A38 2.11764 -0.00238 0.00000 -0.05711 -0.05718 2.06046 A39 1.70679 -0.00268 0.00000 -0.02616 -0.02497 1.68182 A40 1.73777 0.00193 0.00000 0.00179 0.00123 1.73900 A41 2.04004 0.00304 0.00000 0.04323 0.04138 2.08141 A42 1.84265 -0.00040 0.00000 0.00749 0.00707 1.84972 A43 2.00423 0.00025 0.00000 0.02369 0.02237 2.02659 A44 1.88348 0.00043 0.00000 -0.00259 -0.00260 1.88088 A45 2.09703 -0.00028 0.00000 0.00502 0.00503 2.10206 A46 2.30237 -0.00015 0.00000 -0.00229 -0.00230 2.30007 A47 1.89148 0.00020 0.00000 -0.00387 -0.00357 1.88790 A48 2.13947 -0.00033 0.00000 -0.00260 -0.00276 2.13672 A49 2.25133 0.00012 0.00000 0.00670 0.00655 2.25788 D1 -0.62339 0.00445 0.00000 0.05657 0.05711 -0.56627 D2 2.88030 -0.00083 0.00000 0.02676 0.02778 2.90808 D3 0.95922 0.00053 0.00000 0.04037 0.04117 1.00039 D4 2.05212 0.01428 0.00000 0.21730 0.21711 2.26923 D5 -0.72737 0.00899 0.00000 0.18749 0.18777 -0.53960 D6 -2.64845 0.01035 0.00000 0.20110 0.20116 -2.44729 D7 -0.12413 -0.00098 0.00000 0.00614 0.00591 -0.11822 D8 2.60205 0.00896 0.00000 0.14868 0.15075 2.75280 D9 -2.80986 -0.01068 0.00000 -0.14433 -0.14613 -2.95599 D10 -0.08368 -0.00073 0.00000 -0.00178 -0.00128 -0.08496 D11 2.80812 -0.00466 0.00000 -0.05079 -0.05038 2.75774 D12 -1.47858 -0.00482 0.00000 -0.05278 -0.05231 -1.53089 D13 0.59426 -0.00553 0.00000 -0.05624 -0.05570 0.53856 D14 -0.68222 0.00058 0.00000 -0.02411 -0.02392 -0.70614 D15 1.31427 0.00042 0.00000 -0.02610 -0.02585 1.28843 D16 -2.89607 -0.00029 0.00000 -0.02956 -0.02924 -2.92532 D17 1.06467 0.00296 0.00000 -0.00753 -0.00770 1.05697 D18 3.06116 0.00280 0.00000 -0.00953 -0.00962 3.05153 D19 -1.14919 0.00210 0.00000 -0.01299 -0.01302 -1.16221 D20 -0.79391 0.00126 0.00000 -0.00753 -0.00774 -0.80164 D21 -2.96638 -0.00149 0.00000 -0.04729 -0.04513 -3.01151 D22 1.09200 0.00108 0.00000 0.00042 -0.00045 1.09156 D23 1.28481 0.00119 0.00000 0.00428 0.00396 1.28878 D24 -0.88766 -0.00156 0.00000 -0.03549 -0.03343 -0.92109 D25 -3.11246 0.00100 0.00000 0.01222 0.01125 -3.10121 D26 -2.96663 0.00161 0.00000 0.00860 0.00827 -2.95836 D27 1.14408 -0.00114 0.00000 -0.03116 -0.02912 1.11496 D28 -1.08072 0.00143 0.00000 0.01655 0.01556 -1.06516 D29 0.84419 -0.00299 0.00000 -0.06537 -0.06636 0.77783 D30 -1.87326 -0.01298 0.00000 -0.22006 -0.22030 -2.09356 D31 -3.12552 0.00089 0.00000 0.01768 0.01818 -3.10734 D32 0.44021 -0.00911 0.00000 -0.13701 -0.13576 0.30445 D33 -1.20244 -0.00229 0.00000 -0.00755 -0.00791 -1.21035 D34 2.36329 -0.01228 0.00000 -0.16224 -0.16185 2.20144 D35 -0.79983 0.00435 0.00000 0.07094 0.07160 -0.72822 D36 -2.95744 0.00340 0.00000 0.05632 0.05691 -2.90053 D37 1.29308 0.00382 0.00000 0.06413 0.06470 1.35778 D38 -3.10336 -0.00021 0.00000 -0.02000 -0.01996 -3.12332 D39 1.02221 -0.00115 0.00000 -0.03463 -0.03465 0.98755 D40 -1.01045 -0.00073 0.00000 -0.02682 -0.02686 -1.03731 D41 1.34821 0.00076 0.00000 -0.00529 -0.00534 1.34287 D42 -0.80940 -0.00019 0.00000 -0.01992 -0.02004 -0.82944 D43 -2.84206 0.00023 0.00000 -0.01211 -0.01225 -2.85431 D44 1.18015 -0.00058 0.00000 -0.01646 -0.01580 1.16435 D45 -2.86648 -0.00043 0.00000 -0.01883 -0.01709 -2.88357 D46 -0.82563 -0.00040 0.00000 -0.00048 0.00007 -0.82555 D47 -0.96142 0.00002 0.00000 -0.00773 -0.00893 -0.97035 D48 1.27513 0.00017 0.00000 -0.01010 -0.01021 1.26491 D49 -2.96720 0.00020 0.00000 0.00825 0.00695 -2.96025 D50 -3.01398 -0.00064 0.00000 -0.01206 -0.01211 -3.02608 D51 -0.77743 -0.00049 0.00000 -0.01443 -0.01339 -0.79082 D52 1.26343 -0.00046 0.00000 0.00392 0.00377 1.26720 D53 0.12447 -0.00007 0.00000 -0.02122 -0.02061 0.10386 D54 2.27226 0.00080 0.00000 -0.00109 -0.00078 2.27148 D55 -1.95370 0.00066 0.00000 -0.00545 -0.00509 -1.95879 D56 -2.08400 -0.00053 0.00000 -0.02577 -0.02534 -2.10934 D57 0.06379 0.00034 0.00000 -0.00563 -0.00551 0.05828 D58 2.12101 0.00020 0.00000 -0.01000 -0.00982 2.11119 D59 2.14900 -0.00024 0.00000 -0.01856 -0.01825 2.13075 D60 -1.98640 0.00063 0.00000 0.00158 0.00159 -1.98481 D61 0.07083 0.00049 0.00000 -0.00279 -0.00273 0.06810 D62 -0.01577 -0.00068 0.00000 -0.02990 -0.02968 -0.04544 D63 3.10242 -0.00071 0.00000 -0.02440 -0.02394 3.07848 D64 0.07407 0.00048 0.00000 0.02068 0.02058 0.09464 D65 -3.10947 0.00017 0.00000 0.02625 0.02617 -3.08329 D66 -0.16988 -0.00070 0.00000 0.00691 0.00721 -0.16267 D67 -2.24888 0.00251 0.00000 0.05602 0.05708 -2.19180 D68 1.78174 0.00018 0.00000 -0.01610 -0.01609 1.76566 D69 1.94421 -0.00524 0.00000 -0.05325 -0.05265 1.89156 D70 -0.13479 -0.00203 0.00000 -0.00413 -0.00278 -0.13757 D71 -2.38735 -0.00435 0.00000 -0.07626 -0.07594 -2.46330 D72 -1.85831 -0.00128 0.00000 0.00925 0.00951 -1.84881 D73 2.34587 0.00192 0.00000 0.05837 0.05938 2.40525 D74 0.09331 -0.00040 0.00000 -0.01376 -0.01379 0.07952 D75 -1.62990 -0.00250 0.00000 -0.03079 -0.03081 -1.66071 D76 1.53889 -0.00247 0.00000 -0.03730 -0.03758 1.50130 D77 -0.05258 0.00063 0.00000 0.02702 0.02697 -0.02561 D78 3.11621 0.00067 0.00000 0.02050 0.02020 3.13641 D79 2.44647 0.00514 0.00000 0.09350 0.09473 2.54120 D80 -0.66792 0.00518 0.00000 0.08698 0.08796 -0.57997 D81 2.10261 -0.00198 0.00000 -0.06405 -0.06431 2.03831 D82 -0.99351 -0.00163 0.00000 -0.06976 -0.07009 -1.06360 D83 -0.10472 -0.00005 0.00000 -0.00414 -0.00401 -0.10873 D84 3.08234 0.00030 0.00000 -0.00986 -0.00980 3.07255 D85 -2.37822 -0.00396 0.00000 -0.08619 -0.08592 -2.46414 D86 0.80885 -0.00361 0.00000 -0.09191 -0.09171 0.71714 Item Value Threshold Converged? Maximum Force 0.019535 0.000015 NO RMS Force 0.003979 0.000010 NO Maximum Displacement 0.415297 0.000060 NO RMS Displacement 0.063133 0.000040 NO Predicted change in Energy=-2.367522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191599 1.082602 0.524181 2 6 0 0.104305 0.759249 0.137317 3 6 0 -0.486350 3.393362 0.545139 4 6 0 -1.515996 2.425108 0.661035 5 1 0 -1.987538 0.346561 0.436910 6 1 0 -2.555479 2.737225 0.600173 7 6 0 0.870144 1.676945 -0.786858 8 1 0 1.949405 1.522152 -0.698271 9 1 0 0.597452 1.347458 -1.801006 10 6 0 0.478774 3.176004 -0.618289 11 1 0 1.369859 3.803742 -0.500561 12 1 0 -0.035377 3.516898 -1.525280 13 1 0 -0.807004 4.423345 0.696719 14 1 0 0.464305 -0.265172 0.227128 15 8 0 -0.115107 2.002277 3.912230 16 6 0 1.561389 2.102540 2.297301 17 6 0 0.777426 3.266483 2.158755 18 1 0 2.632396 2.092875 2.131730 19 1 0 1.270254 4.224202 2.001562 20 6 0 0.994310 1.295390 3.380826 21 8 0 1.320436 0.234373 3.845447 22 6 0 -0.237680 3.217677 3.270920 23 8 0 -1.068914 4.030033 3.581572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390536 0.000000 3 C 2.416077 2.730154 0.000000 4 C 1.387907 2.382172 1.418139 0.000000 5 H 1.087608 2.153108 3.398276 2.143116 0.000000 6 H 2.145628 3.346801 2.171368 1.087035 2.462619 7 C 2.514528 1.510885 2.561324 2.889603 3.381401 8 H 3.399045 2.164399 3.313669 3.830411 4.262649 9 H 2.945734 2.084774 3.296172 3.419011 3.562616 10 C 2.911653 2.559663 1.527179 2.485884 3.898960 11 H 3.875018 3.358191 2.169657 3.402660 4.909487 12 H 3.385696 3.223099 2.122563 2.857308 4.208582 13 H 3.367231 3.816937 1.089339 2.120588 4.252215 14 H 2.155633 1.089544 3.793382 3.368601 2.535696 15 O 3.671990 3.980355 3.661999 3.565326 4.280799 16 C 3.429749 2.931391 2.988231 3.500246 4.374861 17 C 3.364257 3.290216 2.053530 2.865460 4.374440 18 H 4.269403 3.485324 3.732976 4.413896 5.221668 19 H 4.255940 4.103747 2.428398 3.577281 5.300703 20 C 3.603317 3.405863 3.825566 3.869776 4.296317 21 O 4.249779 3.937600 4.912812 4.794283 4.751148 22 C 3.607365 3.997535 2.742733 3.012268 4.397377 23 O 4.248533 4.892582 3.156683 3.362321 4.929578 6 7 8 9 10 6 H 0.000000 7 C 3.844859 0.000000 8 H 4.843175 1.093899 0.000000 9 H 4.199773 1.100645 1.753374 0.000000 10 C 3.299071 1.558449 2.214583 2.180937 0.000000 11 H 4.213947 2.203394 2.362332 2.884632 1.096333 12 H 3.387677 2.179601 2.932970 2.276614 1.096901 13 H 2.430943 3.543520 4.238007 4.203833 2.222235 14 H 4.274652 2.228159 2.501283 2.594539 3.543534 15 O 4.179149 4.812275 5.074392 5.794618 4.717619 16 C 4.497963 3.189199 3.075851 4.277318 3.290144 17 C 3.717196 3.348412 3.546663 4.403948 2.794522 18 H 5.447467 3.434630 2.966666 4.490329 3.657028 19 H 4.337191 3.797880 3.879616 4.815376 2.930661 20 C 4.734123 4.186955 4.195552 5.197267 4.449203 21 O 5.640815 4.872579 4.764384 5.800353 5.411703 22 C 3.568742 4.479586 4.838659 5.469881 3.954869 23 O 3.573509 5.327302 5.806614 6.240603 4.556702 11 12 13 14 15 11 H 0.000000 12 H 1.762673 0.000000 13 H 2.560492 2.520780 0.000000 14 H 4.231504 4.198175 4.880465 0.000000 15 O 4.992306 5.645082 4.084092 4.365435 0.000000 16 C 3.280061 4.377465 3.682022 3.330957 2.329955 17 C 2.776974 3.780935 2.446691 4.037551 2.338698 18 H 3.383787 4.745374 4.395431 3.726730 3.275235 19 H 2.539158 3.826691 2.461153 4.894145 3.241424 20 C 4.636596 5.483176 4.498140 3.558380 1.418762 21 O 5.624111 6.438782 5.655792 3.751631 2.278317 22 C 4.141463 4.809781 2.899013 4.678428 1.379674 23 O 4.760528 5.235593 2.923297 5.661434 2.265144 16 17 18 19 20 16 C 0.000000 17 C 1.410161 0.000000 18 H 1.083772 2.195221 0.000000 19 H 2.161868 1.088492 2.532771 0.000000 20 C 1.465297 2.329314 2.208970 3.249070 0.000000 21 O 2.438209 3.511906 2.848174 4.395586 1.203325 22 C 2.329831 1.506564 3.286376 2.213194 2.285840 23 O 3.504722 2.452833 4.422026 2.829459 3.431539 21 22 23 21 O 0.000000 22 C 3.414368 0.000000 23 O 4.492846 1.203070 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 -1.293477 -0.371017 1.626975 2 6 0 -1.541242 -1.344749 0.665701 3 6 0 -1.259180 1.237104 -0.175856 4 6 0 -1.222672 0.951757 1.212799 5 1 0 -1.441488 -0.593869 2.681167 6 1 0 -1.394446 1.750770 1.929539 7 6 0 -2.406803 -1.025069 -0.530703 8 1 0 -2.207355 -1.708424 -1.361281 9 1 0 -3.434664 -1.239067 -0.200361 10 6 0 -2.314970 0.468166 -0.967258 11 1 0 -2.124521 0.551681 -2.043687 12 1 0 -3.276778 0.958596 -0.773356 13 1 0 -1.165670 2.292434 -0.429221 14 1 0 -1.390853 -2.398086 0.900158 15 8 0 2.161323 0.103924 0.477062 16 6 0 0.719478 -0.794615 -1.117429 17 6 0 0.474943 0.593290 -1.067655 18 1 0 0.661719 -1.368424 -2.035018 19 1 0 0.344132 1.144075 -1.997354 20 6 0 1.760631 -1.111113 -0.136141 21 8 0 2.281376 -2.150857 0.173286 22 6 0 1.481305 1.157287 -0.098700 23 8 0 1.687531 2.302442 0.207028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1939540 0.7605192 0.6110485 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.8390517832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.07D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.012052 -0.011705 0.013297 Ang= -2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.644223933 A.U. after 17 cycles NFock= 17 Conv=0.30D-09 -V/T= 2.0094 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 0.004427410 -0.002333370 -0.021736258 2 6 0.006802269 -0.006212921 0.007366029 3 6 0.002191120 0.006462894 0.008482520 4 6 0.000695015 0.009806890 -0.021678817 5 1 0.002768816 -0.005883275 0.018365974 6 1 -0.001010127 0.001043994 0.019680978 7 6 0.001808737 0.002577700 0.005746641 8 1 -0.000466932 0.000090328 0.000404097 9 1 0.001466580 -0.000075660 -0.000256284 10 6 0.004660741 -0.003256968 0.004689823 11 1 -0.000012421 -0.000382924 -0.000367110 12 1 0.000626373 0.001017485 0.000729403 13 1 0.001083937 0.000332838 -0.001807837 14 1 -0.002111351 0.000091786 -0.003464392 15 8 -0.002056232 -0.000884578 -0.003074860 16 6 -0.009076462 0.006032533 0.002580570 17 6 -0.004298252 0.001351477 0.002449598 18 1 -0.001863082 -0.008635722 -0.010585579 19 1 -0.004587236 0.001032664 -0.005626489 20 6 -0.001085261 -0.003809741 -0.002608240 21 8 0.001137711 0.002035404 0.000977136 22 6 -0.003790359 -0.000978579 -0.001440076 23 8 0.002689005 0.000577744 0.001173173 ------------------------------------------------------------------- Cartesian Forces: Max 0.021736258 RMS 0.006231369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013800215 RMS 0.003162618 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03491 -0.00021 0.00180 0.00322 0.00670 Eigenvalues --- 0.01072 0.01140 0.01672 0.01771 0.02049 Eigenvalues --- 0.02260 0.02353 0.02599 0.02798 0.03301 Eigenvalues --- 0.03542 0.03552 0.03721 0.03865 0.03981 Eigenvalues --- 0.04061 0.04315 0.04348 0.04573 0.04610 Eigenvalues --- 0.05265 0.05415 0.06387 0.06862 0.06890 Eigenvalues --- 0.07302 0.07569 0.09454 0.09975 0.10303 Eigenvalues --- 0.11539 0.13869 0.15371 0.17450 0.19390 Eigenvalues --- 0.20580 0.21015 0.21304 0.21597 0.22266 Eigenvalues --- 0.23544 0.25128 0.26153 0.27520 0.28476 Eigenvalues --- 0.28534 0.28874 0.29032 0.29197 0.29394 Eigenvalues --- 0.29550 0.29607 0.29792 0.29899 0.30148 Eigenvalues --- 0.31735 0.75159 0.76050 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D30 D1 1 0.62983 0.58898 0.15178 -0.15098 0.10400 D73 R2 D29 D13 D86 1 0.09967 0.09611 -0.09330 -0.09198 -0.09037 RFO step: Lambda0=5.208505009D-04 Lambda=-3.21628910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.06368318 RMS(Int)= 0.00320548 Iteration 2 RMS(Cart)= 0.00465379 RMS(Int)= 0.00069419 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00069417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 -0.00302 0.00000 -0.02088 -0.02135 2.60638 R2 2.62276 0.01283 0.00000 0.06797 0.06802 2.69079 R3 2.05528 0.00048 0.00000 -0.00177 -0.00177 2.05351 R4 2.85516 0.00085 0.00000 0.00412 0.00409 2.85925 R5 2.05894 -0.00107 0.00000 -0.00205 -0.00205 2.05689 R6 5.53953 -0.01380 0.00000 -0.22910 -0.22911 5.31042 R7 2.67989 -0.00162 0.00000 -0.02769 -0.02721 2.65269 R8 2.88595 0.00119 0.00000 -0.00187 -0.00209 2.88386 R9 2.05855 -0.00026 0.00000 -0.00121 -0.00121 2.05734 R10 3.88061 -0.01317 0.00000 0.03542 0.03555 3.91616 R11 2.05420 0.00016 0.00000 -0.00232 -0.00232 2.05188 R12 2.06717 -0.00044 0.00000 0.00029 0.00029 2.06746 R13 2.07992 -0.00010 0.00000 -0.00131 -0.00131 2.07861 R14 2.94504 0.00355 0.00000 -0.00101 -0.00137 2.94367 R15 2.07177 -0.00027 0.00000 -0.00035 -0.00035 2.07142 R16 2.07284 -0.00058 0.00000 -0.00084 -0.00084 2.07200 R17 2.68107 0.00036 0.00000 -0.00538 -0.00549 2.67558 R18 2.60721 -0.00031 0.00000 0.00451 0.00448 2.61169 R19 2.66482 -0.00039 0.00000 -0.02746 -0.02697 2.63785 R20 2.04803 -0.00015 0.00000 -0.00171 -0.00171 2.04632 R21 2.76901 -0.00059 0.00000 0.00347 0.00340 2.77241 R22 2.05695 -0.00036 0.00000 -0.00432 -0.00432 2.05263 R23 2.84699 -0.00023 0.00000 -0.01012 -0.00998 2.83701 R24 2.27395 -0.00111 0.00000 -0.00208 -0.00208 2.27188 R25 2.27347 -0.00117 0.00000 -0.00158 -0.00158 2.27190 A1 2.06030 0.00102 0.00000 0.00819 0.00709 2.06739 A2 2.09708 0.00024 0.00000 0.01478 0.01294 2.11002 A3 2.08458 0.00089 0.00000 0.00518 0.00328 2.08786 A4 2.09592 0.00056 0.00000 0.00904 0.00917 2.10509 A5 2.09860 -0.00042 0.00000 -0.00453 -0.00460 2.09400 A6 1.72306 -0.00397 0.00000 -0.03359 -0.03391 1.68915 A7 2.04208 0.00107 0.00000 0.00023 0.00003 2.04210 A8 1.49114 -0.00168 0.00000 0.01448 0.01465 1.50580 A9 1.77816 0.00217 0.00000 0.00735 0.00753 1.78569 A10 2.00857 0.00108 0.00000 0.02874 0.02817 2.03674 A11 2.00476 0.00089 0.00000 0.01954 0.01809 2.02285 A12 1.91816 -0.00310 0.00000 -0.05751 -0.05728 1.86089 A13 2.01153 0.00120 0.00000 0.00490 0.00407 2.01560 A14 1.77307 -0.00079 0.00000 -0.01580 -0.01596 1.75712 A15 1.70140 -0.00036 0.00000 0.00018 0.00083 1.70223 A16 2.07450 -0.00092 0.00000 -0.00870 -0.00872 2.06578 A17 2.08946 0.00078 0.00000 0.00569 0.00361 2.09307 A18 2.08711 0.00201 0.00000 0.02628 0.02425 2.11136 A19 1.94401 -0.00075 0.00000 -0.00743 -0.00708 1.93693 A20 1.82988 0.00021 0.00000 0.00874 0.00855 1.83844 A21 1.97229 0.00122 0.00000 0.00530 0.00504 1.97733 A22 1.85115 -0.00013 0.00000 -0.00319 -0.00321 1.84795 A23 1.95532 -0.00040 0.00000 -0.00117 -0.00134 1.95399 A24 1.90223 -0.00019 0.00000 -0.00204 -0.00178 1.90045 A25 1.95844 0.00127 0.00000 0.01099 0.01049 1.96893 A26 1.92874 -0.00025 0.00000 0.00287 0.00276 1.93150 A27 1.86447 -0.00054 0.00000 -0.00993 -0.00954 1.85492 A28 1.93720 -0.00045 0.00000 -0.00206 -0.00186 1.93534 A29 1.90414 0.00003 0.00000 0.00108 0.00116 1.90531 A30 1.86693 -0.00013 0.00000 -0.00400 -0.00408 1.86285 A31 1.91164 0.00045 0.00000 -0.00222 -0.00238 1.90926 A32 1.60030 0.00450 0.00000 0.07236 0.07274 1.67304 A33 1.95471 -0.00608 0.00000 -0.09210 -0.09332 1.86139 A34 1.67104 -0.00128 0.00000 -0.02327 -0.02352 1.64753 A35 2.14330 0.00060 0.00000 0.02038 0.02193 2.16523 A36 1.88827 0.00011 0.00000 0.00263 0.00278 1.89104 A37 2.08347 0.00141 0.00000 0.00940 0.00616 2.08963 A38 2.06046 -0.00111 0.00000 -0.04724 -0.04695 2.01351 A39 1.68182 -0.00268 0.00000 -0.02518 -0.02413 1.65769 A40 1.73900 0.00046 0.00000 -0.00379 -0.00436 1.73464 A41 2.08141 0.00176 0.00000 0.03768 0.03593 2.11734 A42 1.84972 0.00042 0.00000 0.00698 0.00652 1.85624 A43 2.02659 0.00066 0.00000 0.01855 0.01745 2.04404 A44 1.88088 -0.00040 0.00000 -0.00458 -0.00476 1.87612 A45 2.10206 0.00034 0.00000 0.00550 0.00560 2.10766 A46 2.30007 0.00006 0.00000 -0.00089 -0.00080 2.29927 A47 1.88790 -0.00059 0.00000 -0.00479 -0.00465 1.88325 A48 2.13672 0.00064 0.00000 0.00139 0.00133 2.13805 A49 2.25788 -0.00005 0.00000 0.00351 0.00344 2.26132 D1 -0.56627 0.00387 0.00000 0.02716 0.02676 -0.53951 D2 2.90808 -0.00049 0.00000 0.01067 0.01039 2.91847 D3 1.00039 -0.00031 0.00000 0.02596 0.02524 1.02563 D4 2.26923 0.01178 0.00000 0.12966 0.12986 2.39910 D5 -0.53960 0.00742 0.00000 0.11317 0.11349 -0.42611 D6 -2.44729 0.00760 0.00000 0.12846 0.12835 -2.31894 D7 -0.11822 -0.00024 0.00000 0.01856 0.01869 -0.09954 D8 2.75280 0.00774 0.00000 0.11858 0.11857 2.87137 D9 -2.95599 -0.00797 0.00000 -0.08491 -0.08481 -3.04079 D10 -0.08496 0.00001 0.00000 0.01511 0.01508 -0.06988 D11 2.75774 -0.00329 0.00000 -0.02941 -0.02934 2.72839 D12 -1.53089 -0.00367 0.00000 -0.03181 -0.03175 -1.56264 D13 0.53856 -0.00312 0.00000 -0.02596 -0.02574 0.51282 D14 -0.70614 0.00066 0.00000 -0.01439 -0.01437 -0.72051 D15 1.28843 0.00027 0.00000 -0.01680 -0.01678 1.27165 D16 -2.92532 0.00083 0.00000 -0.01095 -0.01077 -2.93608 D17 1.05697 0.00227 0.00000 0.00115 0.00149 1.05846 D18 3.05153 0.00189 0.00000 -0.00126 -0.00092 3.05062 D19 -1.16221 0.00244 0.00000 0.00460 0.00509 -1.15711 D20 -0.80164 -0.00111 0.00000 -0.03672 -0.03724 -0.83888 D21 -3.01151 -0.00211 0.00000 -0.06672 -0.06475 -3.07626 D22 1.09156 -0.00056 0.00000 -0.02719 -0.02834 1.06322 D23 1.28878 -0.00076 0.00000 -0.02553 -0.02613 1.26265 D24 -0.92109 -0.00176 0.00000 -0.05553 -0.05363 -0.97472 D25 -3.10121 -0.00020 0.00000 -0.01601 -0.01722 -3.11843 D26 -2.95836 0.00004 0.00000 -0.02234 -0.02291 -2.98127 D27 1.11496 -0.00096 0.00000 -0.05235 -0.05042 1.06454 D28 -1.06516 0.00060 0.00000 -0.01282 -0.01401 -1.07917 D29 0.77783 -0.00362 0.00000 -0.05644 -0.05623 0.72160 D30 -2.09356 -0.01139 0.00000 -0.15308 -0.15389 -2.24745 D31 -3.10734 0.00068 0.00000 0.00920 0.01056 -3.09678 D32 0.30445 -0.00710 0.00000 -0.08744 -0.08709 0.21736 D33 -1.21035 -0.00119 0.00000 -0.01523 -0.01409 -1.22444 D34 2.20144 -0.00896 0.00000 -0.11187 -0.11175 2.08969 D35 -0.72822 0.00296 0.00000 0.04408 0.04441 -0.68381 D36 -2.90053 0.00280 0.00000 0.03655 0.03695 -2.86358 D37 1.35778 0.00339 0.00000 0.04541 0.04573 1.40351 D38 -3.12332 -0.00122 0.00000 -0.02817 -0.02810 3.13177 D39 0.98755 -0.00138 0.00000 -0.03571 -0.03555 0.95200 D40 -1.03731 -0.00079 0.00000 -0.02685 -0.02678 -1.06409 D41 1.34287 -0.00077 0.00000 -0.02150 -0.02178 1.32109 D42 -0.82944 -0.00092 0.00000 -0.02903 -0.02923 -0.85868 D43 -2.85431 -0.00034 0.00000 -0.02017 -0.02046 -2.87477 D44 1.16435 0.00062 0.00000 -0.01839 -0.01758 1.14677 D45 -2.88357 0.00018 0.00000 -0.01643 -0.01500 -2.89857 D46 -0.82555 0.00029 0.00000 -0.00434 -0.00371 -0.82926 D47 -0.97035 0.00127 0.00000 -0.01590 -0.01627 -0.98662 D48 1.26491 0.00082 0.00000 -0.01393 -0.01369 1.25122 D49 -2.96025 0.00093 0.00000 -0.00184 -0.00240 -2.96265 D50 -3.02608 0.00032 0.00000 -0.01706 -0.01675 -3.04284 D51 -0.79082 -0.00012 0.00000 -0.01510 -0.01417 -0.80500 D52 1.26720 -0.00001 0.00000 -0.00300 -0.00289 1.26431 D53 0.10386 -0.00034 0.00000 -0.01445 -0.01397 0.08989 D54 2.27148 -0.00007 0.00000 -0.00409 -0.00392 2.26756 D55 -1.95879 -0.00047 0.00000 -0.00954 -0.00930 -1.96809 D56 -2.10934 0.00001 0.00000 -0.00770 -0.00735 -2.11669 D57 0.05828 0.00028 0.00000 0.00265 0.00271 0.06099 D58 2.11119 -0.00012 0.00000 -0.00280 -0.00267 2.10852 D59 2.13075 0.00052 0.00000 -0.00180 -0.00151 2.12925 D60 -1.98481 0.00079 0.00000 0.00855 0.00855 -1.97626 D61 0.06810 0.00039 0.00000 0.00311 0.00317 0.07127 D62 -0.04544 -0.00081 0.00000 -0.03108 -0.03101 -0.07645 D63 3.07848 -0.00121 0.00000 -0.02943 -0.02919 3.04930 D64 0.09464 0.00047 0.00000 0.02780 0.02780 0.12244 D65 -3.08329 0.00048 0.00000 0.03104 0.03116 -3.05214 D66 -0.16267 -0.00061 0.00000 0.01930 0.01986 -0.14281 D67 -2.19180 0.00271 0.00000 0.06466 0.06576 -2.12604 D68 1.76566 -0.00032 0.00000 -0.00454 -0.00427 1.76139 D69 1.89156 -0.00462 0.00000 -0.03413 -0.03341 1.85815 D70 -0.13757 -0.00130 0.00000 0.01123 0.01249 -0.12508 D71 -2.46330 -0.00433 0.00000 -0.05796 -0.05754 -2.52084 D72 -1.84881 -0.00078 0.00000 0.01949 0.01973 -1.82907 D73 2.40525 0.00254 0.00000 0.06485 0.06563 2.47088 D74 0.07952 -0.00048 0.00000 -0.00435 -0.00439 0.07512 D75 -1.66071 -0.00355 0.00000 -0.04755 -0.04775 -1.70847 D76 1.50130 -0.00310 0.00000 -0.04954 -0.04993 1.45137 D77 -0.02561 0.00081 0.00000 0.02163 0.02169 -0.00392 D78 3.13641 0.00126 0.00000 0.01964 0.01951 -3.12727 D79 2.54120 0.00419 0.00000 0.07760 0.07853 2.61973 D80 -0.57997 0.00465 0.00000 0.07561 0.07635 -0.50362 D81 2.03831 -0.00082 0.00000 -0.06585 -0.06579 1.97252 D82 -1.06360 -0.00085 0.00000 -0.06930 -0.06938 -1.13298 D83 -0.10873 0.00004 0.00000 -0.01439 -0.01435 -0.12308 D84 3.07255 0.00001 0.00000 -0.01784 -0.01794 3.05461 D85 -2.46414 -0.00347 0.00000 -0.09163 -0.09120 -2.55534 D86 0.71714 -0.00350 0.00000 -0.09508 -0.09480 0.62234 Item Value Threshold Converged? Maximum Force 0.013800 0.000015 NO RMS Force 0.003163 0.000010 NO Maximum Displacement 0.335431 0.000060 NO RMS Displacement 0.066542 0.000040 NO Predicted change in Energy=-1.695170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125282 1.069594 0.572148 2 6 0 0.155771 0.767651 0.159802 3 6 0 -0.498417 3.415045 0.519187 4 6 0 -1.491508 2.439616 0.700289 5 1 0 -1.893334 0.302027 0.614412 6 1 0 -2.539054 2.715668 0.773943 7 6 0 0.903030 1.694141 -0.774298 8 1 0 1.984432 1.559950 -0.676743 9 1 0 0.647664 1.352832 -1.788297 10 6 0 0.485632 3.187440 -0.624812 11 1 0 1.366442 3.829910 -0.511049 12 1 0 -0.025579 3.511572 -1.539043 13 1 0 -0.812248 4.446729 0.668869 14 1 0 0.530691 -0.250145 0.250753 15 8 0 -0.195407 1.991419 3.838900 16 6 0 1.496123 2.088731 2.246705 17 6 0 0.771618 3.278036 2.151008 18 1 0 2.555227 2.005260 2.037103 19 1 0 1.266320 4.227064 1.965377 20 6 0 0.896687 1.266542 3.303610 21 8 0 1.189522 0.184986 3.739308 22 6 0 -0.247893 3.241759 3.252430 23 8 0 -1.031027 4.085505 3.599076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379237 0.000000 3 C 2.428354 2.750603 0.000000 4 C 1.423903 2.408551 1.403741 0.000000 5 H 1.086669 2.149955 3.412586 2.176724 0.000000 6 H 2.179228 3.381423 2.172148 1.085810 2.503611 7 C 2.513370 1.513051 2.568787 2.909287 3.418502 8 H 3.386812 2.161376 3.322072 3.840857 4.276274 9 H 2.965681 2.092722 3.300107 3.456908 3.651558 10 C 2.917710 2.565114 1.526071 2.494838 3.939640 11 H 3.873157 3.360535 2.170530 3.401196 4.933433 12 H 3.410239 3.232347 2.114050 2.883166 4.292675 13 H 3.392991 3.838206 1.088700 2.119171 4.283722 14 H 2.141787 1.088460 3.816377 3.395023 2.512576 15 O 3.519389 3.893160 3.624778 3.425148 4.016756 16 C 3.273308 2.810152 2.953238 3.382375 4.164746 17 C 3.311834 3.262852 2.072342 2.815897 4.280156 18 H 4.070346 3.288362 3.690028 4.283900 4.971394 19 H 4.198865 4.057211 2.421805 3.521510 5.216746 20 C 3.404121 3.268238 3.783568 3.722480 3.993282 21 O 4.021411 3.771074 4.863290 4.637554 4.391204 22 C 3.559779 3.981018 2.750164 2.950158 4.278860 23 O 4.273979 4.923947 3.196702 3.365109 4.895560 6 7 8 9 10 6 H 0.000000 7 C 3.910053 0.000000 8 H 4.888977 1.094053 0.000000 9 H 4.310171 1.099953 1.750827 0.000000 10 C 3.365682 1.557725 2.213102 2.178471 0.000000 11 H 4.259770 2.201263 2.358407 2.878180 1.096146 12 H 3.507268 2.179496 2.931302 2.274981 1.096456 13 H 2.447340 3.549880 4.238583 4.212031 2.223492 14 H 4.300362 2.229263 2.500010 2.596332 3.547623 15 O 3.925708 4.751477 5.032782 5.725723 4.671082 16 C 4.341052 3.103855 3.010747 4.188396 3.236335 17 C 3.629479 3.329175 3.524048 4.386331 2.791984 18 H 5.296410 3.275748 2.808749 4.324135 3.573033 19 H 4.264353 3.748799 3.822301 4.768020 2.898168 20 C 4.505941 4.100270 4.136724 5.098723 4.392188 21 O 5.394443 4.767836 4.692964 5.675551 5.343756 22 C 3.416004 4.464782 4.821841 5.457013 3.946393 23 O 3.483099 5.346550 5.809824 6.269713 4.576900 11 12 13 14 15 11 H 0.000000 12 H 1.759498 0.000000 13 H 2.553304 2.523538 0.000000 14 H 4.233871 4.202775 4.902951 0.000000 15 O 4.974080 5.591241 4.056863 4.292625 0.000000 16 C 3.264004 4.321104 3.657635 3.222766 2.325044 17 C 2.782971 3.782399 2.463983 4.014608 2.332273 18 H 3.351960 4.660296 4.378667 3.518046 3.288260 19 H 2.510068 3.802880 2.459600 4.850411 3.262644 20 C 4.619864 5.416828 4.469442 3.428445 1.415857 21 O 5.601990 6.356385 5.621132 3.576788 2.278408 22 C 4.137121 4.804210 2.906068 4.670081 1.382047 23 O 4.765114 5.266935 2.960483 5.696323 2.267371 16 17 18 19 20 16 C 0.000000 17 C 1.395891 0.000000 18 H 1.082868 2.194127 0.000000 19 H 2.168968 1.086206 2.569599 0.000000 20 C 1.467094 2.321689 2.213707 3.269891 0.000000 21 O 2.438465 3.502041 2.841839 4.414875 1.202226 22 C 2.320032 1.501282 3.295972 2.218146 2.283455 23 O 3.493208 2.449171 4.430395 2.822555 3.427818 21 22 23 21 O 0.000000 22 C 3.412781 0.000000 23 O 4.490495 1.202235 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 -1.174400 -0.462412 1.596300 2 6 0 -1.523666 -1.346767 0.597187 3 6 0 -1.227120 1.305859 -0.067233 4 6 0 -1.079986 0.921510 1.274823 5 1 0 -1.158135 -0.774451 2.637077 6 1 0 -1.057970 1.661771 2.068871 7 6 0 -2.433655 -0.913920 -0.531480 8 1 0 -2.284831 -1.539641 -1.416509 9 1 0 -3.454082 -1.126946 -0.180413 10 6 0 -2.321780 0.603452 -0.865505 11 1 0 -2.175480 0.757122 -1.940920 12 1 0 -3.262449 1.100657 -0.600652 13 1 0 -1.104646 2.367708 -0.273979 14 1 0 -1.403141 -2.417405 0.751947 15 8 0 2.120160 0.016694 0.455059 16 6 0 0.606384 -0.748185 -1.135309 17 6 0 0.462943 0.638467 -1.063667 18 1 0 0.446754 -1.328686 -2.035386 19 1 0 0.288683 1.234776 -1.954673 20 6 0 1.644564 -1.154971 -0.181856 21 8 0 2.106450 -2.231799 0.087312 22 6 0 1.516665 1.123791 -0.110788 23 8 0 1.816591 2.248124 0.191356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950372 0.7908880 0.6248345 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.9304907733 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.021279 -0.014853 0.019430 Ang= -3.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.659267890 A.U. after 16 cycles NFock= 16 Conv=0.50D-09 -V/T= 2.0094 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 -0.006852982 0.018169419 -0.015253371 2 6 0.007652353 -0.002322156 0.005486056 3 6 -0.000662107 0.005049610 0.003324708 4 6 0.003062955 -0.015390072 -0.022099201 5 1 0.003396659 -0.003093008 0.015604755 6 1 0.001100343 0.000849109 0.016254427 7 6 0.001273806 0.001501372 0.004825353 8 1 -0.000206953 0.000485028 0.000277241 9 1 0.001165123 -0.000276462 -0.000164724 10 6 0.003859054 -0.002644223 0.004733956 11 1 -0.000104283 -0.000114620 -0.000110952 12 1 0.000568422 0.000900489 0.000190590 13 1 0.000612746 0.000542373 -0.001531204 14 1 -0.001496114 -0.000431382 -0.003051020 15 8 -0.001962757 -0.000214553 -0.001923239 16 6 -0.002535106 0.001241034 0.004681614 17 6 -0.001841611 0.003234479 0.004866451 18 1 -0.002241199 -0.006906628 -0.009467297 19 1 -0.003319692 0.001082728 -0.004542897 20 6 -0.000904598 -0.002107442 -0.003297115 21 8 0.001056535 0.000701077 0.001329418 22 6 -0.003479076 -0.001107512 -0.001395509 23 8 0.001858483 0.000851337 0.001261962 ------------------------------------------------------------------- Cartesian Forces: Max 0.022099201 RMS 0.005880622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010413156 RMS 0.002381856 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03519 -0.00211 0.00191 0.00323 0.00652 Eigenvalues --- 0.01084 0.01150 0.01650 0.01931 0.02043 Eigenvalues --- 0.02283 0.02477 0.02577 0.02822 0.03322 Eigenvalues --- 0.03464 0.03537 0.03674 0.03872 0.03969 Eigenvalues --- 0.04102 0.04149 0.04324 0.04432 0.04587 Eigenvalues --- 0.05246 0.05465 0.06316 0.06597 0.06872 Eigenvalues --- 0.07267 0.07548 0.09409 0.09968 0.10275 Eigenvalues --- 0.11517 0.13721 0.15375 0.17461 0.19534 Eigenvalues --- 0.20930 0.21276 0.21541 0.21986 0.22340 Eigenvalues --- 0.23558 0.25120 0.26176 0.27523 0.28476 Eigenvalues --- 0.28565 0.28883 0.29036 0.29213 0.29394 Eigenvalues --- 0.29551 0.29610 0.29792 0.29896 0.30150 Eigenvalues --- 0.31933 0.75158 0.76051 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D73 1 -0.63909 -0.56657 0.16103 -0.15666 -0.10509 D1 D6 D86 D29 D85 1 -0.10345 -0.09859 0.09688 0.09604 0.09374 RFO step: Lambda0=3.933626729D-05 Lambda=-2.30855576D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04888247 RMS(Int)= 0.00419950 Iteration 2 RMS(Cart)= 0.00681113 RMS(Int)= 0.00045556 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00045550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60638 0.00192 0.00000 0.01008 0.00972 2.61610 R2 2.69079 -0.01006 0.00000 -0.05183 -0.05172 2.63907 R3 2.05351 0.00039 0.00000 0.00018 0.00018 2.05369 R4 2.85925 -0.00059 0.00000 -0.00339 -0.00335 2.85590 R5 2.05689 -0.00037 0.00000 -0.00082 -0.00082 2.05607 R6 5.31042 -0.01041 0.00000 -0.25412 -0.25424 5.05618 R7 2.65269 0.00144 0.00000 -0.00103 -0.00058 2.65211 R8 2.88386 -0.00027 0.00000 -0.00559 -0.00565 2.87821 R9 2.05734 0.00013 0.00000 -0.00047 -0.00047 2.05688 R10 3.91616 -0.00571 0.00000 0.06589 0.06595 3.98210 R11 2.05188 0.00026 0.00000 0.00014 0.00014 2.05202 R12 2.06746 -0.00024 0.00000 0.00029 0.00029 2.06775 R13 2.07861 -0.00003 0.00000 -0.00050 -0.00050 2.07811 R14 2.94367 0.00071 0.00000 0.00087 0.00081 2.94449 R15 2.07142 -0.00016 0.00000 -0.00048 -0.00048 2.07094 R16 2.07200 -0.00016 0.00000 0.00104 0.00104 2.07305 R17 2.67558 0.00079 0.00000 -0.00232 -0.00238 2.67320 R18 2.61169 -0.00048 0.00000 0.00345 0.00340 2.61509 R19 2.63785 0.00235 0.00000 0.00318 0.00327 2.64112 R20 2.04632 0.00017 0.00000 -0.00058 -0.00058 2.04575 R21 2.77241 -0.00047 0.00000 0.00239 0.00240 2.77480 R22 2.05263 0.00021 0.00000 -0.00171 -0.00171 2.05092 R23 2.83701 0.00039 0.00000 -0.00870 -0.00866 2.82835 R24 2.27188 0.00011 0.00000 -0.00036 -0.00036 2.27152 R25 2.27190 -0.00025 0.00000 -0.00011 -0.00011 2.27178 A1 2.06739 0.00181 0.00000 0.00910 0.00884 2.07623 A2 2.11002 -0.00034 0.00000 -0.00874 -0.01016 2.09986 A3 2.08786 -0.00036 0.00000 0.01434 0.01301 2.10087 A4 2.10509 0.00013 0.00000 0.00193 0.00199 2.10708 A5 2.09400 0.00048 0.00000 -0.00607 -0.00616 2.08783 A6 1.68915 -0.00253 0.00000 -0.00578 -0.00590 1.68325 A7 2.04210 0.00013 0.00000 0.00116 0.00114 2.04324 A8 1.50580 -0.00009 0.00000 0.02442 0.02442 1.53022 A9 1.78569 0.00029 0.00000 -0.00747 -0.00744 1.77825 A10 2.03674 0.00046 0.00000 0.01243 0.01181 2.04855 A11 2.02285 0.00131 0.00000 0.01785 0.01714 2.04000 A12 1.86089 -0.00228 0.00000 -0.03893 -0.03873 1.82216 A13 2.01560 0.00031 0.00000 0.00571 0.00538 2.02098 A14 1.75712 -0.00023 0.00000 -0.02298 -0.02332 1.73380 A15 1.70223 -0.00062 0.00000 0.00819 0.00859 1.71081 A16 2.06578 0.00128 0.00000 0.00529 0.00551 2.07129 A17 2.09307 -0.00019 0.00000 0.01928 0.01735 2.11042 A18 2.11136 -0.00006 0.00000 -0.01052 -0.01259 2.09876 A19 1.93693 0.00002 0.00000 0.00033 0.00041 1.93734 A20 1.83844 0.00059 0.00000 0.01015 0.01002 1.84846 A21 1.97733 -0.00052 0.00000 -0.00582 -0.00577 1.97155 A22 1.84795 -0.00030 0.00000 -0.00240 -0.00240 1.84555 A23 1.95399 0.00051 0.00000 -0.00186 -0.00195 1.95203 A24 1.90045 -0.00029 0.00000 0.00060 0.00067 1.90112 A25 1.96893 -0.00008 0.00000 0.00172 0.00168 1.97061 A26 1.93150 0.00005 0.00000 0.00301 0.00290 1.93440 A27 1.85492 -0.00007 0.00000 -0.00248 -0.00235 1.85257 A28 1.93534 0.00058 0.00000 0.00128 0.00139 1.93673 A29 1.90531 -0.00024 0.00000 0.00043 0.00033 1.90564 A30 1.86285 -0.00030 0.00000 -0.00454 -0.00454 1.85830 A31 1.90926 0.00054 0.00000 0.00098 0.00092 1.91018 A32 1.67304 0.00188 0.00000 0.05508 0.05500 1.72804 A33 1.86139 -0.00457 0.00000 -0.07794 -0.07842 1.78296 A34 1.64753 -0.00040 0.00000 -0.00701 -0.00665 1.64087 A35 2.16523 0.00191 0.00000 0.01682 0.01765 2.18288 A36 1.89104 -0.00065 0.00000 -0.00425 -0.00429 1.88675 A37 2.08963 0.00060 0.00000 0.00771 0.00623 2.09586 A38 2.01351 -0.00191 0.00000 -0.04277 -0.04265 1.97086 A39 1.65769 -0.00157 0.00000 -0.01297 -0.01221 1.64547 A40 1.73464 0.00073 0.00000 -0.00158 -0.00209 1.73255 A41 2.11734 0.00183 0.00000 0.02716 0.02599 2.14332 A42 1.85624 0.00019 0.00000 0.00495 0.00487 1.86111 A43 2.04404 0.00009 0.00000 0.01114 0.01052 2.05456 A44 1.87612 0.00025 0.00000 -0.00005 -0.00004 1.87607 A45 2.10766 -0.00022 0.00000 0.00188 0.00187 2.10954 A46 2.29927 -0.00003 0.00000 -0.00179 -0.00179 2.29747 A47 1.88325 -0.00029 0.00000 -0.00238 -0.00232 1.88093 A48 2.13805 0.00044 0.00000 0.00054 0.00051 2.13856 A49 2.26132 -0.00014 0.00000 0.00201 0.00197 2.26329 D1 -0.53951 0.00274 0.00000 0.00771 0.00776 -0.53176 D2 2.91847 0.00000 0.00000 0.01841 0.01848 2.93695 D3 1.02563 0.00115 0.00000 0.03303 0.03304 1.05867 D4 2.39910 0.00895 0.00000 0.09176 0.09159 2.49069 D5 -0.42611 0.00621 0.00000 0.10247 0.10231 -0.32379 D6 -2.31894 0.00736 0.00000 0.11708 0.11687 -2.20207 D7 -0.09954 -0.00043 0.00000 0.00925 0.00917 -0.09036 D8 2.87137 0.00629 0.00000 0.09976 0.10096 2.97234 D9 -3.04079 -0.00655 0.00000 -0.07096 -0.07195 -3.11274 D10 -0.06988 0.00016 0.00000 0.01955 0.01984 -0.05004 D11 2.72839 -0.00256 0.00000 -0.01396 -0.01390 2.71450 D12 -1.56264 -0.00258 0.00000 -0.01109 -0.01104 -1.57368 D13 0.51282 -0.00284 0.00000 -0.00704 -0.00699 0.50583 D14 -0.72051 0.00016 0.00000 -0.02563 -0.02564 -0.74615 D15 1.27165 0.00014 0.00000 -0.02277 -0.02278 1.24886 D16 -2.93608 -0.00012 0.00000 -0.01871 -0.01874 -2.95482 D17 1.05846 0.00044 0.00000 -0.02159 -0.02148 1.03698 D18 3.05062 0.00042 0.00000 -0.01873 -0.01862 3.03200 D19 -1.15711 0.00016 0.00000 -0.01467 -0.01457 -1.17168 D20 -0.83888 0.00061 0.00000 -0.02146 -0.02203 -0.86091 D21 -3.07626 -0.00069 0.00000 -0.03696 -0.03604 -3.11230 D22 1.06322 0.00011 0.00000 -0.02029 -0.02073 1.04249 D23 1.26265 0.00075 0.00000 -0.01704 -0.01755 1.24510 D24 -0.97472 -0.00056 0.00000 -0.03254 -0.03156 -1.00628 D25 -3.11843 0.00025 0.00000 -0.01587 -0.01624 -3.13468 D26 -2.98127 0.00088 0.00000 -0.01096 -0.01154 -2.99281 D27 1.06454 -0.00043 0.00000 -0.02646 -0.02555 1.03899 D28 -1.07917 0.00038 0.00000 -0.00979 -0.01023 -1.08940 D29 0.72160 -0.00222 0.00000 -0.02777 -0.02794 0.69366 D30 -2.24745 -0.00900 0.00000 -0.12233 -0.12213 -2.36958 D31 -3.09678 0.00083 0.00000 0.02502 0.02536 -3.07142 D32 0.21736 -0.00595 0.00000 -0.06954 -0.06883 0.14852 D33 -1.22444 -0.00068 0.00000 0.01975 0.01986 -1.20459 D34 2.08969 -0.00746 0.00000 -0.07481 -0.07434 2.01535 D35 -0.68381 0.00308 0.00000 0.03200 0.03215 -0.65167 D36 -2.86358 0.00233 0.00000 0.02667 0.02677 -2.83681 D37 1.40351 0.00270 0.00000 0.03190 0.03199 1.43550 D38 3.13177 -0.00034 0.00000 -0.02523 -0.02508 3.10669 D39 0.95200 -0.00109 0.00000 -0.03056 -0.03046 0.92154 D40 -1.06409 -0.00072 0.00000 -0.02533 -0.02524 -1.08933 D41 1.32109 0.00040 0.00000 -0.02410 -0.02403 1.29706 D42 -0.85868 -0.00035 0.00000 -0.02942 -0.02941 -0.88809 D43 -2.87477 0.00002 0.00000 -0.02419 -0.02419 -2.89896 D44 1.14677 -0.00075 0.00000 -0.03813 -0.03719 1.10959 D45 -2.89857 -0.00053 0.00000 -0.03475 -0.03359 -2.93216 D46 -0.82926 -0.00067 0.00000 -0.02662 -0.02597 -0.85524 D47 -0.98662 -0.00023 0.00000 -0.02524 -0.02533 -1.01194 D48 1.25122 0.00000 0.00000 -0.02185 -0.02173 1.22949 D49 -2.96265 -0.00015 0.00000 -0.01372 -0.01411 -2.97677 D50 -3.04284 -0.00032 0.00000 -0.02782 -0.02751 -3.07035 D51 -0.80500 -0.00009 0.00000 -0.02443 -0.02391 -0.82891 D52 1.26431 -0.00024 0.00000 -0.01630 -0.01629 1.24801 D53 0.08989 -0.00040 0.00000 -0.01584 -0.01562 0.07426 D54 2.26756 0.00007 0.00000 -0.00955 -0.00941 2.25815 D55 -1.96809 -0.00011 0.00000 -0.01408 -0.01394 -1.98203 D56 -2.11669 -0.00041 0.00000 -0.00997 -0.00988 -2.12656 D57 0.06099 0.00005 0.00000 -0.00369 -0.00366 0.05732 D58 2.10852 -0.00012 0.00000 -0.00822 -0.00820 2.10033 D59 2.12925 -0.00016 0.00000 -0.00632 -0.00621 2.12304 D60 -1.97626 0.00030 0.00000 -0.00003 0.00000 -1.97626 D61 0.07127 0.00013 0.00000 -0.00456 -0.00453 0.06674 D62 -0.07645 -0.00006 0.00000 -0.01475 -0.01475 -0.09120 D63 3.04930 -0.00017 0.00000 -0.01250 -0.01242 3.03688 D64 0.12244 -0.00012 0.00000 0.00985 0.00985 0.13230 D65 -3.05214 -0.00008 0.00000 0.01484 0.01491 -3.03723 D66 -0.14281 -0.00024 0.00000 0.02234 0.02288 -0.11993 D67 -2.12604 0.00221 0.00000 0.05660 0.05746 -2.06859 D68 1.76139 -0.00015 0.00000 0.00313 0.00344 1.76483 D69 1.85815 -0.00379 0.00000 -0.02666 -0.02632 1.83183 D70 -0.12508 -0.00134 0.00000 0.00759 0.00826 -0.11683 D71 -2.52084 -0.00370 0.00000 -0.04588 -0.04576 -2.56660 D72 -1.82907 -0.00037 0.00000 0.01135 0.01159 -1.81748 D73 2.47088 0.00208 0.00000 0.04561 0.04617 2.51705 D74 0.07512 -0.00028 0.00000 -0.00786 -0.00785 0.06728 D75 -1.70847 -0.00157 0.00000 -0.04123 -0.04127 -1.74974 D76 1.45137 -0.00145 0.00000 -0.04387 -0.04399 1.40738 D77 -0.00392 0.00021 0.00000 0.01425 0.01421 0.01029 D78 -3.12727 0.00033 0.00000 0.01161 0.01149 -3.11578 D79 2.61973 0.00395 0.00000 0.05391 0.05431 2.67404 D80 -0.50362 0.00407 0.00000 0.05127 0.05159 -0.45203 D81 1.97252 -0.00145 0.00000 -0.04703 -0.04706 1.92546 D82 -1.13298 -0.00152 0.00000 -0.05244 -0.05255 -1.18553 D83 -0.12308 0.00027 0.00000 -0.00096 -0.00095 -0.12403 D84 3.05461 0.00020 0.00000 -0.00637 -0.00644 3.04817 D85 -2.55534 -0.00284 0.00000 -0.05993 -0.05961 -2.61495 D86 0.62234 -0.00290 0.00000 -0.06534 -0.06510 0.55724 Item Value Threshold Converged? Maximum Force 0.010413 0.000015 NO RMS Force 0.002382 0.000010 NO Maximum Displacement 0.251064 0.000060 NO RMS Displacement 0.054154 0.000040 NO Predicted change in Energy=-1.087835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087777 1.087419 0.610251 2 6 0 0.201336 0.796548 0.197832 3 6 0 -0.522992 3.425644 0.489237 4 6 0 -1.481363 2.423830 0.707229 5 1 0 -1.812992 0.289707 0.747269 6 1 0 -2.521179 2.688523 0.874144 7 6 0 0.933061 1.714237 -0.754209 8 1 0 2.016729 1.607286 -0.646913 9 1 0 0.696038 1.351199 -1.764822 10 6 0 0.482358 3.200819 -0.632594 11 1 0 1.346943 3.864742 -0.519989 12 1 0 -0.022166 3.501510 -1.559130 13 1 0 -0.844318 4.454886 0.638025 14 1 0 0.582655 -0.217384 0.299524 15 8 0 -0.242135 1.989591 3.794500 16 6 0 1.449097 2.058025 2.200499 17 6 0 0.773180 3.280042 2.144288 18 1 0 2.491524 1.911584 1.947827 19 1 0 1.274387 4.220220 1.937570 20 6 0 0.822625 1.237729 3.244883 21 8 0 1.078730 0.138267 3.657780 22 6 0 -0.241680 3.259300 3.244170 23 8 0 -0.982650 4.127607 3.621309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384380 0.000000 3 C 2.408511 2.742574 0.000000 4 C 1.396534 2.395622 1.403434 0.000000 5 H 1.086764 2.148555 3.400703 2.160107 0.000000 6 H 2.165136 3.383645 2.164313 1.085882 2.504385 7 C 2.517626 1.511277 2.568105 2.910115 3.438682 8 H 3.389495 2.160217 3.323770 3.838892 4.283284 9 H 2.982037 2.098661 3.296989 3.464484 3.705752 10 C 2.911434 2.559121 1.523083 2.501008 3.955658 11 H 3.862490 3.352834 2.169794 3.403177 4.936802 12 H 3.416076 3.233216 2.110069 2.902936 4.340762 13 H 3.376371 3.830222 1.088452 2.129743 4.277731 14 H 2.142290 1.088028 3.811837 3.376744 2.489325 15 O 3.415914 3.815238 3.614677 3.354920 3.826593 16 C 3.147491 2.675613 2.947531 3.309269 3.984978 17 C 3.259452 3.206780 2.107239 2.807348 4.193096 18 H 3.908932 3.090428 3.675210 4.193484 4.754017 19 H 4.141985 3.987437 2.441227 3.512109 5.137865 20 C 3.257840 3.140886 3.767127 3.626966 3.752773 21 O 3.857729 3.629655 4.838597 4.525883 4.105613 22 C 3.517170 3.942282 2.774250 2.944638 4.185932 23 O 4.280218 4.921176 3.242516 3.412247 4.866112 6 7 8 9 10 6 H 0.000000 7 C 3.941134 0.000000 8 H 4.906658 1.094206 0.000000 9 H 4.370704 1.099689 1.749150 0.000000 10 C 3.399108 1.558156 2.212204 2.179150 0.000000 11 H 4.276619 2.202459 2.358141 2.879442 1.095893 12 H 3.581457 2.180528 2.928706 2.276393 1.097009 13 H 2.446969 3.550852 4.236210 4.216544 2.224236 14 H 4.290486 2.228070 2.506338 2.595155 3.544435 15 O 3.769752 4.706130 4.997477 5.673956 4.646626 16 C 4.233183 3.019070 2.938218 4.097618 3.204213 17 C 3.579939 3.298271 3.483579 4.359762 2.793193 18 H 5.184941 3.125500 2.655316 4.161918 3.515316 19 H 4.228864 3.693524 3.749405 4.719478 2.876148 20 C 4.348130 4.028895 4.087607 5.012589 4.359397 21 O 5.216491 4.687275 4.644162 5.569764 5.304922 22 C 3.337504 4.444578 4.792712 5.441523 3.944231 23 O 3.461929 5.351585 5.793618 6.287833 4.593569 11 12 13 14 15 11 H 0.000000 12 H 1.756762 0.000000 13 H 2.547723 2.532262 0.000000 14 H 4.233142 4.201259 4.897034 0.000000 15 O 4.965499 5.567373 4.050141 4.214959 0.000000 16 C 3.267372 4.287549 3.666882 3.088999 2.325035 17 C 2.787374 3.794328 2.503076 3.958717 2.327946 18 H 3.348881 4.598396 4.394520 3.300483 3.299875 19 H 2.484195 3.797960 2.496556 4.780587 3.274712 20 C 4.620646 5.377446 4.463688 3.293947 1.414599 21 O 5.604668 6.303929 5.608051 3.413277 2.278328 22 C 4.130276 4.814410 2.929947 4.630098 1.383845 23 O 4.758829 5.305796 3.004369 5.688882 2.269245 16 17 18 19 20 16 C 0.000000 17 C 1.397622 0.000000 18 H 1.082563 2.205442 0.000000 19 H 2.185118 1.085300 2.609851 0.000000 20 C 1.468363 2.320516 2.218481 3.287615 0.000000 21 O 2.438505 3.500681 2.839820 4.433931 1.202036 22 C 2.321861 1.496701 3.311683 2.220142 2.284622 23 O 3.495034 2.445997 4.447604 2.817405 3.428135 21 22 23 21 O 0.000000 22 C 3.414001 0.000000 23 O 4.490596 1.202176 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 -1.087057 -0.508495 1.562699 2 6 0 -1.481479 -1.340748 0.529116 3 6 0 -1.223706 1.343481 0.028934 4 6 0 -1.007467 0.866374 1.330946 5 1 0 -0.950984 -0.905520 2.565151 6 1 0 -0.855337 1.562430 2.150399 7 6 0 -2.433548 -0.849951 -0.537017 8 1 0 -2.312486 -1.419712 -1.463302 9 1 0 -3.443373 -1.086157 -0.171263 10 6 0 -2.331429 0.685251 -0.783139 11 1 0 -2.214990 0.904368 -1.850571 12 1 0 -3.266666 1.163947 -0.467527 13 1 0 -1.088533 2.411341 -0.132718 14 1 0 -1.365640 -2.417713 0.631741 15 8 0 2.098179 -0.024785 0.427460 16 6 0 0.523618 -0.726678 -1.132634 17 6 0 0.447802 0.667071 -1.061473 18 1 0 0.284643 -1.318787 -2.006841 19 1 0 0.238042 1.289381 -1.925537 20 6 0 1.568330 -1.174830 -0.203211 21 8 0 1.994679 -2.269484 0.051443 22 6 0 1.535809 1.108490 -0.133301 23 8 0 1.895901 2.218848 0.154215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014355 0.8128414 0.6346004 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.2555030861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.013356 -0.010997 0.010233 Ang= -2.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.668981844 A.U. after 15 cycles NFock= 15 Conv=0.54D-09 -V/T= 2.0093 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 -0.000990816 -0.003329161 -0.015261190 2 6 0.006318280 -0.000746173 0.007229595 3 6 0.000577801 0.002811843 0.003451310 4 6 -0.002900532 0.005260311 -0.015819145 5 1 0.003048797 -0.001085833 0.012225342 6 1 0.001653593 -0.000156682 0.012859629 7 6 0.000295429 0.001754954 0.002841388 8 1 -0.000236723 0.000225218 0.000284682 9 1 0.000816300 -0.000232808 -0.000224517 10 6 0.002705157 -0.001468688 0.003023086 11 1 -0.000154467 -0.000004740 0.000044519 12 1 0.000690071 0.000643030 -0.000026735 13 1 0.000264210 0.000182854 -0.001174899 14 1 -0.000896069 -0.000203856 -0.001921414 15 8 -0.001621586 -0.000546188 -0.001473217 16 6 -0.003797883 0.001810854 0.003563941 17 6 -0.000170735 0.000726572 0.002852163 18 1 -0.002598884 -0.005065419 -0.007608616 19 1 -0.002439149 0.000609381 -0.003553730 20 6 -0.000401602 -0.001354520 -0.002038428 21 8 0.000840211 0.000320169 0.001146845 22 6 -0.002291959 -0.000650575 -0.001534125 23 8 0.001290557 0.000499455 0.001113516 ------------------------------------------------------------------- Cartesian Forces: Max 0.015819145 RMS 0.004140494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008743180 RMS 0.001814463 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03519 0.00143 0.00303 0.00334 0.00677 Eigenvalues --- 0.01075 0.01155 0.01657 0.01966 0.02012 Eigenvalues --- 0.02253 0.02454 0.02537 0.02797 0.03283 Eigenvalues --- 0.03324 0.03525 0.03612 0.03863 0.03970 Eigenvalues --- 0.03981 0.04078 0.04320 0.04409 0.04579 Eigenvalues --- 0.05233 0.05351 0.06190 0.06469 0.06873 Eigenvalues --- 0.07257 0.07540 0.09406 0.09963 0.10258 Eigenvalues --- 0.11505 0.13608 0.15364 0.17445 0.19552 Eigenvalues --- 0.20921 0.21264 0.21531 0.22173 0.23143 Eigenvalues --- 0.23611 0.25118 0.26193 0.27524 0.28476 Eigenvalues --- 0.28597 0.28897 0.29038 0.29228 0.29394 Eigenvalues --- 0.29551 0.29618 0.29792 0.29892 0.30150 Eigenvalues --- 0.32158 0.75158 0.76051 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D73 1 -0.63910 -0.56145 0.16428 -0.15802 -0.10707 D1 D6 D86 D29 D85 1 -0.10357 -0.10123 0.09831 0.09781 0.09527 RFO step: Lambda0=4.313992589D-06 Lambda=-1.59139139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.04966207 RMS(Int)= 0.00474186 Iteration 2 RMS(Cart)= 0.00753249 RMS(Int)= 0.00054078 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00054069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61610 -0.00077 0.00000 -0.00876 -0.00898 2.60712 R2 2.63907 0.00603 0.00000 0.03123 0.03154 2.67061 R3 2.05369 0.00030 0.00000 -0.00149 -0.00149 2.05219 R4 2.85590 0.00044 0.00000 0.00396 0.00386 2.85976 R5 2.05607 -0.00030 0.00000 -0.00061 -0.00061 2.05547 R6 5.05618 -0.00874 0.00000 -0.25936 -0.25953 4.79665 R7 2.65211 -0.00044 0.00000 -0.01418 -0.01365 2.63845 R8 2.87821 0.00045 0.00000 -0.00171 -0.00197 2.87624 R9 2.05688 -0.00007 0.00000 -0.00028 -0.00028 2.05659 R10 3.98210 -0.00465 0.00000 0.01441 0.01465 3.99676 R11 2.05202 0.00035 0.00000 -0.00104 -0.00104 2.05098 R12 2.06775 -0.00023 0.00000 0.00036 0.00036 2.06811 R13 2.07811 0.00011 0.00000 -0.00059 -0.00059 2.07752 R14 2.94449 0.00153 0.00000 0.00000 -0.00046 2.94402 R15 2.07094 -0.00012 0.00000 -0.00006 -0.00006 2.07088 R16 2.07305 -0.00012 0.00000 -0.00017 -0.00017 2.07288 R17 2.67320 0.00047 0.00000 -0.00224 -0.00232 2.67088 R18 2.61509 0.00013 0.00000 0.00521 0.00502 2.62011 R19 2.64112 0.00028 0.00000 -0.00835 -0.00797 2.63315 R20 2.04575 -0.00004 0.00000 -0.00163 -0.00163 2.04412 R21 2.77480 -0.00025 0.00000 0.00069 0.00081 2.77561 R22 2.05092 0.00008 0.00000 -0.00108 -0.00108 2.04984 R23 2.82835 0.00018 0.00000 -0.00469 -0.00470 2.82365 R24 2.27152 0.00028 0.00000 -0.00018 -0.00018 2.27134 R25 2.27178 -0.00009 0.00000 -0.00088 -0.00088 2.27090 A1 2.07623 0.00024 0.00000 0.00166 0.00106 2.07729 A2 2.09986 0.00030 0.00000 0.00529 0.00297 2.10283 A3 2.10087 0.00002 0.00000 0.00446 0.00214 2.10302 A4 2.10708 0.00015 0.00000 0.00601 0.00621 2.11329 A5 2.08783 -0.00015 0.00000 -0.00416 -0.00425 2.08358 A6 1.68325 -0.00139 0.00000 -0.00980 -0.00994 1.67330 A7 2.04324 0.00054 0.00000 -0.00107 -0.00122 2.04202 A8 1.53022 -0.00063 0.00000 0.01557 0.01567 1.54589 A9 1.77825 0.00039 0.00000 -0.00690 -0.00678 1.77147 A10 2.04855 0.00077 0.00000 0.02035 0.02008 2.06863 A11 2.04000 0.00025 0.00000 0.01083 0.01003 2.05002 A12 1.82216 -0.00158 0.00000 -0.04240 -0.04208 1.78008 A13 2.02098 0.00038 0.00000 0.00093 0.00046 2.02143 A14 1.73380 -0.00084 0.00000 -0.01992 -0.02000 1.71380 A15 1.71081 0.00013 0.00000 0.00981 0.01001 1.72083 A16 2.07129 -0.00057 0.00000 -0.00632 -0.00633 2.06496 A17 2.11042 -0.00021 0.00000 -0.00597 -0.00878 2.10163 A18 2.09876 0.00116 0.00000 0.02015 0.01727 2.11604 A19 1.93734 -0.00056 0.00000 -0.00546 -0.00534 1.93200 A20 1.84846 0.00022 0.00000 0.00911 0.00896 1.85742 A21 1.97155 0.00074 0.00000 0.00133 0.00132 1.97288 A22 1.84555 -0.00005 0.00000 -0.00232 -0.00230 1.84325 A23 1.95203 -0.00032 0.00000 -0.00361 -0.00377 1.94826 A24 1.90112 -0.00004 0.00000 0.00164 0.00175 1.90286 A25 1.97061 0.00034 0.00000 0.00223 0.00205 1.97266 A26 1.93440 -0.00018 0.00000 -0.00091 -0.00097 1.93343 A27 1.85257 0.00002 0.00000 0.00078 0.00095 1.85352 A28 1.93673 -0.00010 0.00000 -0.00030 -0.00028 1.93645 A29 1.90564 0.00012 0.00000 0.00260 0.00269 1.90833 A30 1.85830 -0.00021 0.00000 -0.00471 -0.00474 1.85357 A31 1.91018 0.00016 0.00000 -0.00001 -0.00010 1.91008 A32 1.72804 0.00235 0.00000 0.05572 0.05579 1.78383 A33 1.78296 -0.00405 0.00000 -0.09934 -0.09949 1.68348 A34 1.64087 -0.00034 0.00000 0.00311 0.00298 1.64385 A35 2.18288 0.00065 0.00000 0.01583 0.01653 2.19941 A36 1.88675 0.00018 0.00000 0.00216 0.00166 1.88841 A37 2.09586 0.00042 0.00000 0.00801 0.00635 2.10221 A38 1.97086 -0.00056 0.00000 -0.03390 -0.03349 1.93737 A39 1.64547 -0.00159 0.00000 -0.02128 -0.02090 1.62457 A40 1.73255 0.00038 0.00000 0.00703 0.00660 1.73915 A41 2.14332 0.00088 0.00000 0.02102 0.01990 2.16322 A42 1.86111 0.00002 0.00000 0.00318 0.00325 1.86436 A43 2.05456 0.00042 0.00000 0.01074 0.01031 2.06487 A44 1.87607 -0.00019 0.00000 -0.00261 -0.00240 1.87367 A45 2.10954 -0.00005 0.00000 0.00253 0.00242 2.11196 A46 2.29747 0.00024 0.00000 0.00012 0.00001 2.29749 A47 1.88093 -0.00019 0.00000 -0.00226 -0.00225 1.87867 A48 2.13856 0.00012 0.00000 -0.00051 -0.00053 2.13803 A49 2.26329 0.00007 0.00000 0.00297 0.00295 2.26624 D1 -0.53176 0.00165 0.00000 0.01200 0.01173 -0.52003 D2 2.93695 -0.00036 0.00000 0.00947 0.00940 2.94634 D3 1.05867 0.00010 0.00000 0.02512 0.02488 1.08355 D4 2.49069 0.00697 0.00000 0.12116 0.12088 2.61157 D5 -0.32379 0.00496 0.00000 0.11863 0.11855 -0.20525 D6 -2.20207 0.00542 0.00000 0.13428 0.13403 -2.06804 D7 -0.09036 0.00003 0.00000 0.00883 0.00888 -0.08148 D8 2.97234 0.00557 0.00000 0.12395 0.12314 3.09548 D9 -3.11274 -0.00531 0.00000 -0.10045 -0.10034 3.07011 D10 -0.05004 0.00022 0.00000 0.01467 0.01392 -0.03612 D11 2.71450 -0.00149 0.00000 -0.01345 -0.01329 2.70120 D12 -1.57368 -0.00169 0.00000 -0.01383 -0.01370 -1.58738 D13 0.50583 -0.00119 0.00000 -0.00521 -0.00497 0.50086 D14 -0.74615 0.00035 0.00000 -0.01158 -0.01161 -0.75776 D15 1.24886 0.00015 0.00000 -0.01196 -0.01201 1.23685 D16 -2.95482 0.00065 0.00000 -0.00335 -0.00329 -2.95811 D17 1.03698 0.00050 0.00000 -0.01142 -0.01127 1.02572 D18 3.03200 0.00030 0.00000 -0.01180 -0.01167 3.02032 D19 -1.17168 0.00080 0.00000 -0.00318 -0.00295 -1.17463 D20 -0.86091 -0.00066 0.00000 -0.01917 -0.01967 -0.88059 D21 -3.11230 -0.00079 0.00000 -0.02144 -0.02056 -3.13286 D22 1.04249 -0.00025 0.00000 -0.00918 -0.00939 1.03310 D23 1.24510 -0.00060 0.00000 -0.01165 -0.01202 1.23308 D24 -1.00628 -0.00073 0.00000 -0.01392 -0.01291 -1.01920 D25 -3.13468 -0.00019 0.00000 -0.00165 -0.00174 -3.13642 D26 -2.99281 -0.00016 0.00000 -0.00982 -0.01037 -3.00318 D27 1.03899 -0.00029 0.00000 -0.01208 -0.01126 1.02773 D28 -1.08940 0.00025 0.00000 0.00018 -0.00008 -1.08949 D29 0.69366 -0.00162 0.00000 -0.02970 -0.02962 0.66404 D30 -2.36958 -0.00706 0.00000 -0.14282 -0.14364 -2.51322 D31 -3.07142 0.00075 0.00000 0.02167 0.02230 -3.04912 D32 0.14852 -0.00468 0.00000 -0.09146 -0.09172 0.05680 D33 -1.20459 0.00005 0.00000 0.01222 0.01274 -1.19185 D34 2.01535 -0.00538 0.00000 -0.10091 -0.10129 1.91407 D35 -0.65167 0.00141 0.00000 0.03047 0.03044 -0.62123 D36 -2.83681 0.00143 0.00000 0.02988 0.03000 -2.80681 D37 1.43550 0.00176 0.00000 0.03545 0.03555 1.47105 D38 3.10669 -0.00088 0.00000 -0.02374 -0.02389 3.08280 D39 0.92154 -0.00086 0.00000 -0.02434 -0.02432 0.89722 D40 -1.08933 -0.00053 0.00000 -0.01876 -0.01878 -1.10811 D41 1.29706 -0.00069 0.00000 -0.02456 -0.02477 1.27229 D42 -0.88809 -0.00067 0.00000 -0.02516 -0.02521 -0.91329 D43 -2.89896 -0.00035 0.00000 -0.01958 -0.01966 -2.91862 D44 1.10959 0.00019 0.00000 -0.00891 -0.00822 1.10137 D45 -2.93216 0.00003 0.00000 -0.01171 -0.01057 -2.94273 D46 -0.85524 0.00017 0.00000 -0.00428 -0.00362 -0.85886 D47 -1.01194 0.00024 0.00000 -0.00821 -0.00878 -1.02072 D48 1.22949 0.00008 0.00000 -0.01101 -0.01113 1.21836 D49 -2.97677 0.00022 0.00000 -0.00359 -0.00418 -2.98095 D50 -3.07035 0.00001 0.00000 -0.00683 -0.00684 -3.07718 D51 -0.82891 -0.00015 0.00000 -0.00963 -0.00919 -0.83810 D52 1.24801 -0.00001 0.00000 -0.00220 -0.00224 1.24578 D53 0.07426 -0.00037 0.00000 -0.01780 -0.01752 0.05674 D54 2.25815 -0.00044 0.00000 -0.01753 -0.01746 2.24069 D55 -1.98203 -0.00068 0.00000 -0.02187 -0.02178 -2.00381 D56 -2.12656 0.00005 0.00000 -0.00853 -0.00832 -2.13489 D57 0.05732 -0.00001 0.00000 -0.00827 -0.00826 0.04906 D58 2.10033 -0.00026 0.00000 -0.01261 -0.01258 2.08775 D59 2.12304 0.00032 0.00000 -0.00460 -0.00439 2.11865 D60 -1.97626 0.00026 0.00000 -0.00433 -0.00433 -1.98059 D61 0.06674 0.00001 0.00000 -0.00867 -0.00864 0.05810 D62 -0.09120 -0.00046 0.00000 -0.01532 -0.01533 -0.10653 D63 3.03688 -0.00055 0.00000 -0.01271 -0.01266 3.02422 D64 0.13230 0.00023 0.00000 0.00219 0.00226 0.13456 D65 -3.03723 0.00041 0.00000 0.00885 0.00899 -3.02825 D66 -0.11993 -0.00007 0.00000 0.00739 0.00788 -0.11205 D67 -2.06859 0.00198 0.00000 0.05113 0.05175 -2.01683 D68 1.76483 0.00013 0.00000 0.00207 0.00235 1.76718 D69 1.83183 -0.00313 0.00000 -0.06920 -0.06892 1.76291 D70 -0.11683 -0.00107 0.00000 -0.02545 -0.02504 -0.14187 D71 -2.56660 -0.00292 0.00000 -0.07452 -0.07445 -2.64105 D72 -1.81748 -0.00056 0.00000 -0.01587 -0.01566 -1.83314 D73 2.51705 0.00149 0.00000 0.02787 0.02822 2.54527 D74 0.06728 -0.00036 0.00000 -0.02119 -0.02119 0.04609 D75 -1.74974 -0.00189 0.00000 -0.03720 -0.03731 -1.78705 D76 1.40738 -0.00178 0.00000 -0.04022 -0.04040 1.36698 D77 0.01029 0.00050 0.00000 0.02327 0.02326 0.03356 D78 -3.11578 0.00061 0.00000 0.02025 0.02018 -3.09560 D79 2.67404 0.00300 0.00000 0.07626 0.07661 2.75065 D80 -0.45203 0.00311 0.00000 0.07324 0.07353 -0.37851 D81 1.92546 -0.00034 0.00000 -0.02081 -0.02060 1.90486 D82 -1.18553 -0.00055 0.00000 -0.02802 -0.02790 -1.21343 D83 -0.12403 0.00010 0.00000 0.01235 0.01228 -0.11175 D84 3.04817 -0.00010 0.00000 0.00514 0.00498 3.05315 D85 -2.61495 -0.00186 0.00000 -0.03876 -0.03850 -2.65345 D86 0.55724 -0.00207 0.00000 -0.04597 -0.04580 0.51144 Item Value Threshold Converged? Maximum Force 0.008743 0.000015 NO RMS Force 0.001814 0.000010 NO Maximum Displacement 0.297933 0.000060 NO RMS Displacement 0.055564 0.000040 NO Predicted change in Energy=-8.992429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048746 1.092655 0.647217 2 6 0 0.238605 0.817814 0.234226 3 6 0 -0.537696 3.442654 0.461028 4 6 0 -1.473324 2.438726 0.718190 5 1 0 -1.728668 0.286038 0.904928 6 1 0 -2.493842 2.678900 0.998904 7 6 0 0.960824 1.731228 -0.732323 8 1 0 2.044909 1.643190 -0.611025 9 1 0 0.744082 1.350552 -1.740659 10 6 0 0.490905 3.213527 -0.637192 11 1 0 1.345661 3.888559 -0.516222 12 1 0 0.004241 3.501352 -1.577164 13 1 0 -0.855298 4.473521 0.605409 14 1 0 0.632524 -0.189445 0.349807 15 8 0 -0.283902 1.978114 3.753155 16 6 0 1.388733 2.032984 2.142997 17 6 0 0.756102 3.274377 2.125650 18 1 0 2.402013 1.830938 1.822819 19 1 0 1.260634 4.208219 1.901988 20 6 0 0.760305 1.212433 3.186606 21 8 0 1.000931 0.103817 3.583759 22 6 0 -0.253522 3.260575 3.227075 23 8 0 -0.966061 4.140602 3.629505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379627 0.000000 3 C 2.412122 2.746610 0.000000 4 C 1.413227 2.406715 1.396210 0.000000 5 H 1.085974 2.145412 3.402893 2.175807 0.000000 6 H 2.174433 3.393323 2.167749 1.085330 2.513983 7 C 2.519777 1.513321 2.568780 2.920551 3.464467 8 H 3.384813 2.158339 3.325240 3.844172 4.287174 9 H 2.997114 2.107009 3.296554 3.485247 3.774495 10 C 2.918618 2.561731 1.522041 2.509099 3.984323 11 H 3.860551 3.349361 2.168153 3.401833 4.944626 12 H 3.443613 3.246142 2.109827 2.929338 4.416107 13 H 3.386654 3.833874 1.088303 2.129570 4.288065 14 H 2.135159 1.087705 3.817582 3.387859 2.471735 15 O 3.319017 3.741947 3.612116 3.292096 3.614258 16 C 3.010462 2.538275 2.920157 3.222743 3.781907 17 C 3.194237 3.143245 2.114993 2.765791 4.073624 18 H 3.719522 2.868865 3.618563 4.075274 4.504638 19 H 4.076080 3.914182 2.428261 3.465114 5.031258 20 C 3.120178 3.023979 3.753328 3.547672 3.501321 21 O 3.715139 3.508605 4.823552 4.448058 3.828844 22 C 3.462358 3.894408 2.786561 2.908240 4.051702 23 O 4.265074 4.901026 3.272594 3.410198 4.781479 6 7 8 9 10 6 H 0.000000 7 C 3.978686 0.000000 8 H 4.925934 1.094397 0.000000 9 H 4.444531 1.099378 1.747530 0.000000 10 C 3.445483 1.557910 2.209428 2.180003 0.000000 11 H 4.301240 2.202017 2.353640 2.881428 1.095861 12 H 3.681436 2.182235 2.924127 2.280359 1.096920 13 H 2.461773 3.550774 4.231039 4.220780 2.223490 14 H 4.292190 2.228849 2.505310 2.598862 3.546046 15 O 3.600116 4.661524 4.957983 5.624284 4.626199 16 C 4.098847 2.922607 2.857822 3.995507 3.151068 17 C 3.490886 3.254416 3.436740 4.318517 2.776208 18 H 5.036594 2.935255 2.467057 3.959531 3.408159 19 H 4.153368 3.628356 3.675554 4.658537 2.833608 20 C 4.186412 3.958202 4.032091 4.929227 4.324164 21 O 5.052323 4.612877 4.588656 5.474463 5.267528 22 C 3.212807 4.414790 4.757072 5.414959 3.935600 23 O 3.375018 5.342613 5.769324 6.288690 4.602926 11 12 13 14 15 11 H 0.000000 12 H 1.753550 0.000000 13 H 2.538594 2.539202 0.000000 14 H 4.229502 4.210694 4.901245 0.000000 15 O 4.953065 5.551178 4.057321 4.137744 0.000000 16 C 3.242909 4.232319 3.654596 2.954078 2.322354 17 C 2.775659 3.785188 2.519065 3.894477 2.326087 18 H 3.289498 4.483245 4.367541 3.063136 3.310891 19 H 2.440728 3.765991 2.495731 4.705661 3.284171 20 C 4.606000 5.338942 4.461777 3.166863 1.413370 21 O 5.590434 6.258735 5.604504 3.268053 2.278701 22 C 4.118740 4.817171 2.950679 4.578907 1.386503 23 O 4.753381 5.334747 3.044382 5.662261 2.270899 16 17 18 19 20 16 C 0.000000 17 C 1.393405 0.000000 18 H 1.081700 2.210033 0.000000 19 H 2.192292 1.084730 2.638273 0.000000 20 C 1.468791 2.318892 2.222087 3.297774 0.000000 21 O 2.438825 3.498353 2.836703 4.443187 1.201940 22 C 2.319311 1.494212 3.326810 2.224085 2.285688 23 O 3.492393 2.444949 4.465712 2.819053 3.427925 21 22 23 21 O 0.000000 22 C 3.415552 0.000000 23 O 4.490744 1.201711 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 -0.992277 -0.549085 1.537488 2 6 0 -1.430732 -1.337243 0.493488 3 6 0 -1.223339 1.372878 0.098390 4 6 0 -0.930634 0.851614 1.360139 5 1 0 -0.707672 -0.997690 2.484638 6 1 0 -0.630032 1.496522 2.179696 7 6 0 -2.426396 -0.811556 -0.517673 8 1 0 -2.328740 -1.343389 -1.469156 9 1 0 -3.424017 -1.070434 -0.135093 10 6 0 -2.341492 0.731946 -0.711269 11 1 0 -2.249698 0.989279 -1.772525 12 1 0 -3.274041 1.193446 -0.363989 13 1 0 -1.086309 2.442726 -0.046699 14 1 0 -1.309977 -2.416615 0.552449 15 8 0 2.082487 -0.053173 0.390417 16 6 0 0.433808 -0.706340 -1.109101 17 6 0 0.413410 0.685721 -1.051421 18 1 0 0.093383 -1.313707 -1.936924 19 1 0 0.165063 1.323229 -1.893173 20 6 0 1.503043 -1.186502 -0.223930 21 8 0 1.910213 -2.293118 0.009038 22 6 0 1.537768 1.097965 -0.157808 23 8 0 1.943936 2.196321 0.111915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100585 0.8372435 0.6444997 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1412317563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.008098 -0.012748 0.006644 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677189320 A.U. after 15 cycles NFock= 15 Conv=0.51D-09 -V/T= 2.0092 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 -0.007873202 0.007778889 -0.010717065 2 6 0.008012319 0.001448621 0.005583558 3 6 0.000747211 0.003058180 0.001928477 4 6 -0.001403720 -0.010322459 -0.012626052 5 1 0.002045152 0.000316871 0.008169375 6 1 0.002126372 0.000762811 0.008563637 7 6 -0.000767005 0.000742864 0.000973806 8 1 -0.000210873 0.000131640 0.000029117 9 1 0.000411564 -0.000173128 -0.000094667 10 6 0.001129529 -0.001321107 0.001914345 11 1 -0.000320049 0.000043198 0.000229973 12 1 0.000508257 0.000278577 -0.000309059 13 1 0.000150437 0.000179734 -0.000788608 14 1 -0.000282697 -0.000154272 -0.001241493 15 8 -0.001428597 -0.000437596 -0.001316123 16 6 -0.000594953 -0.001240635 0.003264966 17 6 0.000543556 0.002100048 0.002752297 18 1 -0.001997316 -0.003083411 -0.004435261 19 1 -0.001758463 0.000231983 -0.002291751 20 6 0.000073749 -0.000428415 -0.000582165 21 8 0.000500233 0.000212903 0.000677975 22 6 -0.000210231 -0.000584874 -0.000536607 23 8 0.000598724 0.000459575 0.000851324 ------------------------------------------------------------------- Cartesian Forces: Max 0.012626052 RMS 0.003512771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712484 RMS 0.001234914 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03516 0.00130 0.00313 0.00490 0.00753 Eigenvalues --- 0.01052 0.01154 0.01554 0.01958 0.02025 Eigenvalues --- 0.02214 0.02404 0.02471 0.02780 0.02932 Eigenvalues --- 0.03320 0.03505 0.03580 0.03841 0.03889 Eigenvalues --- 0.03962 0.04077 0.04310 0.04391 0.04565 Eigenvalues --- 0.05128 0.05264 0.05972 0.06368 0.06872 Eigenvalues --- 0.07245 0.07526 0.09420 0.09958 0.10254 Eigenvalues --- 0.11486 0.13464 0.15362 0.17453 0.19562 Eigenvalues --- 0.20904 0.21254 0.21536 0.22183 0.23444 Eigenvalues --- 0.23825 0.25113 0.26201 0.27536 0.28476 Eigenvalues --- 0.28608 0.28898 0.29040 0.29241 0.29395 Eigenvalues --- 0.29551 0.29617 0.29792 0.29892 0.30150 Eigenvalues --- 0.32290 0.75158 0.76051 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D73 1 -0.63899 -0.55525 0.16903 -0.15975 -0.10873 D6 D1 D86 D29 D85 1 -0.10509 -0.10308 0.09935 0.09921 0.09660 RFO step: Lambda0=1.782346842D-06 Lambda=-8.74438479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.04157898 RMS(Int)= 0.00425734 Iteration 2 RMS(Cart)= 0.00681799 RMS(Int)= 0.00068316 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00068311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60712 0.00332 0.00000 0.02278 0.02262 2.62974 R2 2.67061 -0.00671 0.00000 -0.03889 -0.03859 2.63202 R3 2.05219 0.00042 0.00000 0.00007 0.00007 2.05226 R4 2.85976 -0.00062 0.00000 -0.00555 -0.00566 2.85410 R5 2.05547 -0.00009 0.00000 -0.00075 -0.00075 2.05471 R6 4.79665 -0.00457 0.00000 -0.25469 -0.25452 4.54213 R7 2.63845 0.00214 0.00000 0.01033 0.01072 2.64917 R8 2.87624 -0.00028 0.00000 -0.00176 -0.00178 2.87446 R9 2.05659 0.00002 0.00000 -0.00066 -0.00066 2.05594 R10 3.99676 -0.00040 0.00000 0.05176 0.05149 4.04825 R11 2.05098 0.00038 0.00000 0.00092 0.00092 2.05190 R12 2.06811 -0.00022 0.00000 0.00027 0.00027 2.06838 R13 2.07752 0.00007 0.00000 -0.00035 -0.00035 2.07717 R14 2.94402 -0.00025 0.00000 0.00024 0.00003 2.94405 R15 2.07088 -0.00020 0.00000 -0.00055 -0.00055 2.07032 R16 2.07288 0.00011 0.00000 0.00105 0.00105 2.07393 R17 2.67088 0.00001 0.00000 -0.00509 -0.00504 2.66584 R18 2.62011 -0.00016 0.00000 0.00535 0.00520 2.62531 R19 2.63315 0.00155 0.00000 0.00938 0.00938 2.64254 R20 2.04412 0.00002 0.00000 -0.00076 -0.00076 2.04336 R21 2.77561 -0.00004 0.00000 0.00239 0.00256 2.77817 R22 2.04984 -0.00015 0.00000 -0.00212 -0.00212 2.04772 R23 2.82365 0.00001 0.00000 -0.00823 -0.00837 2.81529 R24 2.27134 0.00013 0.00000 0.00018 0.00018 2.27152 R25 2.27090 0.00027 0.00000 0.00035 0.00035 2.27125 A1 2.07729 0.00066 0.00000 0.00126 0.00109 2.07838 A2 2.10283 0.00012 0.00000 0.00365 0.00090 2.10373 A3 2.10302 -0.00075 0.00000 -0.00394 -0.00644 2.09657 A4 2.11329 -0.00053 0.00000 -0.00392 -0.00388 2.10941 A5 2.08358 0.00044 0.00000 -0.00510 -0.00535 2.07822 A6 1.67330 -0.00010 0.00000 0.01788 0.01778 1.69108 A7 2.04202 0.00014 0.00000 0.00148 0.00144 2.04345 A8 1.54589 0.00059 0.00000 0.02745 0.02742 1.57330 A9 1.77147 -0.00073 0.00000 -0.02174 -0.02176 1.74970 A10 2.06863 -0.00020 0.00000 0.00296 0.00269 2.07132 A11 2.05002 0.00054 0.00000 0.01461 0.01420 2.06422 A12 1.78008 -0.00036 0.00000 -0.01856 -0.01834 1.76173 A13 2.02143 0.00009 0.00000 0.00094 0.00085 2.02228 A14 1.71380 -0.00019 0.00000 -0.02697 -0.02727 1.68652 A15 1.72083 -0.00023 0.00000 0.01247 0.01277 1.73360 A16 2.06496 0.00052 0.00000 0.00178 0.00178 2.06674 A17 2.10163 0.00030 0.00000 0.03253 0.02882 2.13046 A18 2.11604 -0.00094 0.00000 -0.03807 -0.04076 2.07528 A19 1.93200 -0.00017 0.00000 -0.00033 -0.00032 1.93168 A20 1.85742 0.00040 0.00000 0.00988 0.00984 1.86726 A21 1.97288 -0.00027 0.00000 -0.00720 -0.00721 1.96567 A22 1.84325 -0.00015 0.00000 -0.00228 -0.00228 1.84097 A23 1.94826 0.00015 0.00000 -0.00330 -0.00337 1.94489 A24 1.90286 0.00006 0.00000 0.00437 0.00443 1.90730 A25 1.97266 -0.00002 0.00000 0.00205 0.00217 1.97483 A26 1.93343 -0.00016 0.00000 -0.00429 -0.00438 1.92905 A27 1.85352 0.00019 0.00000 0.00607 0.00608 1.85960 A28 1.93645 0.00016 0.00000 0.00054 0.00074 1.93719 A29 1.90833 -0.00003 0.00000 -0.00068 -0.00098 1.90734 A30 1.85357 -0.00014 0.00000 -0.00378 -0.00375 1.84981 A31 1.91008 0.00014 0.00000 0.00096 0.00082 1.91090 A32 1.78383 0.00040 0.00000 0.04447 0.04426 1.82809 A33 1.68348 -0.00231 0.00000 -0.08913 -0.08921 1.59427 A34 1.64385 0.00064 0.00000 0.02437 0.02461 1.66846 A35 2.19941 0.00097 0.00000 0.01218 0.01252 2.21193 A36 1.88841 -0.00014 0.00000 -0.00298 -0.00368 1.88473 A37 2.10221 -0.00015 0.00000 0.00499 0.00483 2.10704 A38 1.93737 -0.00068 0.00000 -0.03119 -0.03140 1.90597 A39 1.62457 -0.00094 0.00000 -0.02081 -0.02015 1.60441 A40 1.73915 0.00076 0.00000 0.01220 0.01191 1.75106 A41 2.16322 0.00096 0.00000 0.01958 0.01841 2.18163 A42 1.86436 -0.00040 0.00000 0.00112 0.00164 1.86600 A43 2.06487 0.00006 0.00000 0.00651 0.00620 2.07107 A44 1.87367 0.00009 0.00000 -0.00049 -0.00029 1.87338 A45 2.11196 -0.00014 0.00000 0.00277 0.00266 2.11462 A46 2.29749 0.00006 0.00000 -0.00223 -0.00234 2.29515 A47 1.87867 0.00027 0.00000 -0.00083 -0.00108 1.87759 A48 2.13803 -0.00020 0.00000 -0.00262 -0.00250 2.13554 A49 2.26624 -0.00007 0.00000 0.00347 0.00359 2.26983 D1 -0.52003 -0.00006 0.00000 -0.02517 -0.02507 -0.54510 D2 2.94634 -0.00030 0.00000 0.00140 0.00117 2.94751 D3 1.08355 0.00050 0.00000 0.01742 0.01739 1.10094 D4 2.61157 0.00371 0.00000 0.08578 0.08657 2.69814 D5 -0.20525 0.00347 0.00000 0.11235 0.11280 -0.09244 D6 -2.06804 0.00427 0.00000 0.12837 0.12903 -1.93902 D7 -0.08148 0.00010 0.00000 0.01804 0.01788 -0.06360 D8 3.09548 0.00405 0.00000 0.13834 0.14104 -3.04667 D9 3.07011 -0.00368 0.00000 -0.09296 -0.09333 2.97677 D10 -0.03612 0.00027 0.00000 0.02733 0.02983 -0.00629 D11 2.70120 -0.00024 0.00000 0.01218 0.01207 2.71327 D12 -1.58738 -0.00028 0.00000 0.01474 0.01464 -1.57274 D13 0.50086 -0.00010 0.00000 0.02244 0.02234 0.52320 D14 -0.75776 0.00005 0.00000 -0.01493 -0.01485 -0.77261 D15 1.23685 0.00001 0.00000 -0.01237 -0.01229 1.22456 D16 -2.95811 0.00019 0.00000 -0.00467 -0.00458 -2.96269 D17 1.02572 -0.00046 0.00000 -0.02512 -0.02500 1.00071 D18 3.02032 -0.00050 0.00000 -0.02256 -0.02244 2.99789 D19 -1.17463 -0.00032 0.00000 -0.01486 -0.01473 -1.18936 D20 -0.88059 0.00037 0.00000 -0.01943 -0.02062 -0.90121 D21 -3.13286 0.00007 0.00000 -0.01376 -0.01403 3.13630 D22 1.03310 0.00046 0.00000 -0.00939 -0.00954 1.02356 D23 1.23308 -0.00010 0.00000 -0.01990 -0.02016 1.21291 D24 -1.01920 -0.00041 0.00000 -0.01423 -0.01357 -1.03277 D25 -3.13642 -0.00001 0.00000 -0.00986 -0.00908 3.13768 D26 -3.00318 0.00012 0.00000 -0.01412 -0.01482 -3.01799 D27 1.02773 -0.00019 0.00000 -0.00846 -0.00822 1.01951 D28 -1.08949 0.00020 0.00000 -0.00408 -0.00374 -1.09322 D29 0.66404 -0.00022 0.00000 -0.01280 -0.01292 0.65112 D30 -2.51322 -0.00418 0.00000 -0.13263 -0.13067 -2.64389 D31 -3.04912 0.00060 0.00000 0.02103 0.02082 -3.02830 D32 0.05680 -0.00336 0.00000 -0.09879 -0.09693 -0.04013 D33 -1.19185 0.00031 0.00000 0.03011 0.03004 -1.16181 D34 1.91407 -0.00365 0.00000 -0.08972 -0.08771 1.82636 D35 -0.62123 0.00052 0.00000 0.01297 0.01311 -0.60812 D36 -2.80681 0.00046 0.00000 0.01407 0.01393 -2.79288 D37 1.47105 0.00059 0.00000 0.01730 0.01719 1.48824 D38 3.08280 -0.00044 0.00000 -0.02469 -0.02410 3.05870 D39 0.89722 -0.00050 0.00000 -0.02359 -0.02328 0.87393 D40 -1.10811 -0.00036 0.00000 -0.02036 -0.02002 -1.12813 D41 1.27229 -0.00009 0.00000 -0.02480 -0.02441 1.24788 D42 -0.91329 -0.00016 0.00000 -0.02371 -0.02359 -0.93688 D43 -2.91862 -0.00002 0.00000 -0.02047 -0.02033 -2.93895 D44 1.10137 -0.00076 0.00000 -0.03810 -0.03728 1.06409 D45 -2.94273 -0.00043 0.00000 -0.03856 -0.03758 -2.98031 D46 -0.85886 -0.00045 0.00000 -0.03464 -0.03401 -0.89286 D47 -1.02072 -0.00038 0.00000 -0.02658 -0.02644 -1.04716 D48 1.21836 -0.00004 0.00000 -0.02703 -0.02675 1.19161 D49 -2.98095 -0.00007 0.00000 -0.02312 -0.02317 -3.00412 D50 -3.07718 -0.00037 0.00000 -0.02393 -0.02353 -3.10071 D51 -0.83810 -0.00004 0.00000 -0.02438 -0.02383 -0.86194 D52 1.24578 -0.00006 0.00000 -0.02047 -0.02026 1.22551 D53 0.05674 -0.00032 0.00000 -0.01744 -0.01744 0.03929 D54 2.24069 -0.00043 0.00000 -0.02115 -0.02103 2.21966 D55 -2.00381 -0.00052 0.00000 -0.02586 -0.02577 -2.02958 D56 -2.13489 0.00000 0.00000 -0.00864 -0.00870 -2.14359 D57 0.04906 -0.00011 0.00000 -0.01235 -0.01228 0.03678 D58 2.08775 -0.00021 0.00000 -0.01707 -0.01703 2.07072 D59 2.11865 0.00005 0.00000 -0.00662 -0.00667 2.11198 D60 -1.98059 -0.00006 0.00000 -0.01033 -0.01025 -1.99084 D61 0.05810 -0.00015 0.00000 -0.01504 -0.01499 0.04311 D62 -0.10653 -0.00031 0.00000 -0.02539 -0.02542 -0.13195 D63 3.02422 -0.00017 0.00000 -0.02151 -0.02150 3.00273 D64 0.13456 0.00029 0.00000 0.01698 0.01697 0.15152 D65 -3.02825 0.00019 0.00000 0.01760 0.01762 -3.01063 D66 -0.11205 0.00034 0.00000 0.02689 0.02748 -0.08458 D67 -2.01683 0.00158 0.00000 0.06913 0.07002 -1.94681 D68 1.76718 0.00072 0.00000 0.02787 0.02831 1.79549 D69 1.76291 -0.00194 0.00000 -0.04809 -0.04804 1.71486 D70 -0.14187 -0.00070 0.00000 -0.00585 -0.00550 -0.14737 D71 -2.64105 -0.00155 0.00000 -0.04711 -0.04721 -2.68826 D72 -1.83314 -0.00047 0.00000 -0.01503 -0.01487 -1.84801 D73 2.54527 0.00077 0.00000 0.02721 0.02768 2.57295 D74 0.04609 -0.00008 0.00000 -0.01405 -0.01403 0.03206 D75 -1.78705 -0.00041 0.00000 -0.03104 -0.03101 -1.81805 D76 1.36698 -0.00056 0.00000 -0.03554 -0.03554 1.33144 D77 0.03356 0.00022 0.00000 0.02456 0.02454 0.05810 D78 -3.09560 0.00007 0.00000 0.02006 0.02001 -3.07560 D79 2.75065 0.00194 0.00000 0.05781 0.05791 2.80856 D80 -0.37851 0.00179 0.00000 0.05331 0.05337 -0.32513 D81 1.90486 -0.00067 0.00000 -0.02982 -0.03001 1.87484 D82 -1.21343 -0.00056 0.00000 -0.03039 -0.03063 -1.24406 D83 -0.11175 -0.00010 0.00000 -0.00108 -0.00106 -0.11281 D84 3.05315 0.00000 0.00000 -0.00165 -0.00168 3.05147 D85 -2.65345 -0.00130 0.00000 -0.04541 -0.04508 -2.69853 D86 0.51144 -0.00120 0.00000 -0.04598 -0.04570 0.46575 Item Value Threshold Converged? Maximum Force 0.006712 0.000015 NO RMS Force 0.001235 0.000010 NO Maximum Displacement 0.190714 0.000060 NO RMS Displacement 0.046586 0.000040 NO Predicted change in Energy=-5.088825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033519 1.101490 0.652436 2 6 0 0.280328 0.848614 0.269814 3 6 0 -0.567624 3.446331 0.433055 4 6 0 -1.483300 2.418829 0.699604 5 1 0 -1.671679 0.294846 1.000999 6 1 0 -2.469199 2.678313 1.073332 7 6 0 0.988957 1.751891 -0.711522 8 1 0 2.073636 1.692966 -0.577316 9 1 0 0.795330 1.349519 -1.715926 10 6 0 0.485821 3.224677 -0.641590 11 1 0 1.322470 3.919347 -0.508466 12 1 0 0.018641 3.493839 -1.597492 13 1 0 -0.891841 4.475119 0.574914 14 1 0 0.687322 -0.150413 0.405977 15 8 0 -0.306846 1.977985 3.734985 16 6 0 1.338890 1.994605 2.098311 17 6 0 0.749692 3.262709 2.112388 18 1 0 2.320502 1.741707 1.721898 19 1 0 1.257281 4.186677 1.861712 20 6 0 0.709552 1.189835 3.155477 21 8 0 0.932404 0.075643 3.547658 22 6 0 -0.237417 3.269641 3.228196 23 8 0 -0.909988 4.167161 3.660236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391597 0.000000 3 C 2.400722 2.737482 0.000000 4 C 1.392806 2.400141 1.401882 0.000000 5 H 1.086010 2.156762 3.387234 2.153515 0.000000 6 H 2.173638 3.399021 2.148440 1.085819 2.514395 7 C 2.524641 1.510326 2.569850 2.923720 3.483489 8 H 3.393604 2.155577 3.327370 3.848272 4.298046 9 H 3.002556 2.111704 3.297330 3.488605 3.818396 10 C 2.913901 2.553147 1.521098 2.515081 3.992094 11 H 3.852103 3.334844 2.163946 3.403430 4.937653 12 H 3.448557 3.248465 2.114021 2.947562 4.454536 13 H 3.377492 3.823428 1.087954 2.143292 4.273684 14 H 2.142265 1.087307 3.809487 3.376213 2.473296 15 O 3.286093 3.691566 3.623091 3.285106 3.488611 16 C 2.918310 2.403591 2.918113 3.178223 3.627230 17 C 3.159457 3.072985 2.142241 2.773868 3.988287 18 H 3.578140 2.658660 3.592789 3.996560 4.307043 19 H 4.028461 3.825081 2.432992 3.462162 4.946310 20 C 3.051446 2.937298 3.759593 3.514305 3.333623 21 O 3.646852 3.430298 4.828289 4.408804 3.648941 22 C 3.459653 3.857649 2.820119 2.944467 3.983330 23 O 4.296564 4.891275 3.324381 3.485785 4.758838 6 7 8 9 10 6 H 0.000000 7 C 4.000350 0.000000 8 H 4.932839 1.094537 0.000000 9 H 4.494753 1.099192 1.745983 0.000000 10 C 3.460002 1.557927 2.207131 2.183166 0.000000 11 H 4.291737 2.202346 2.350694 2.887881 1.095568 12 H 3.740017 2.181934 2.916660 2.283721 1.097476 13 H 2.442333 3.550815 4.226353 4.226567 2.222934 14 H 4.290767 2.226779 2.507344 2.600756 3.539665 15 O 3.500090 4.636987 4.933950 5.596623 4.619195 16 C 4.002447 2.841922 2.791024 3.906404 3.122156 17 C 3.432553 3.211586 3.383996 4.279996 2.766851 18 H 4.923323 2.773923 2.312943 3.781349 3.339361 19 H 4.096750 3.552705 3.582441 4.589374 2.790540 20 C 4.081098 3.917609 4.005947 4.874775 4.313741 21 O 4.946422 4.577512 4.575320 5.417274 5.259814 22 C 3.158158 4.396468 4.723218 5.403497 3.937046 23 O 3.367474 5.343387 5.742865 6.304787 4.619769 11 12 13 14 15 11 H 0.000000 12 H 1.751287 0.000000 13 H 2.527007 2.551712 0.000000 14 H 4.219308 4.212077 4.890586 0.000000 15 O 4.942715 5.553293 4.069883 4.074401 0.000000 16 C 3.240399 4.201157 3.667403 2.808849 2.321082 17 C 2.761906 3.788280 2.555072 3.816429 2.323706 18 H 3.273027 4.403054 4.371071 2.824720 3.318328 19 H 2.386096 3.739030 2.521462 4.610246 3.291499 20 C 4.609814 5.326961 4.474021 3.058841 1.410700 21 O 5.601638 6.244325 5.614309 3.159324 2.278099 22 C 4.100976 4.837674 2.986864 4.529551 1.389255 23 O 4.735331 5.381396 3.100707 5.637645 2.271972 16 17 18 19 20 16 C 0.000000 17 C 1.398371 0.000000 18 H 1.081299 2.221120 0.000000 19 H 2.206314 1.083606 2.669806 0.000000 20 C 1.470144 2.320874 2.225954 3.309819 0.000000 21 O 2.438904 3.500110 2.834781 4.455173 1.202036 22 C 2.321012 1.489785 3.338632 2.223141 2.286402 23 O 3.495291 2.443032 4.480630 2.816403 3.426684 21 22 23 21 O 0.000000 22 C 3.416454 0.000000 23 O 4.488608 1.201896 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 -0.958597 -0.580613 1.517684 2 6 0 -1.386806 -1.334744 0.429354 3 6 0 -1.239496 1.386480 0.170425 4 6 0 -0.918712 0.807138 1.406035 5 1 0 -0.570695 -1.067189 2.407737 6 1 0 -0.512156 1.437195 2.191365 7 6 0 -2.411419 -0.788587 -0.536546 8 1 0 -2.318059 -1.272812 -1.513696 9 1 0 -3.399928 -1.082940 -0.156506 10 6 0 -2.349635 0.763063 -0.661849 11 1 0 -2.261855 1.068983 -1.710171 12 1 0 -3.291670 1.193748 -0.299170 13 1 0 -1.104464 2.459718 0.053935 14 1 0 -1.247818 -2.413000 0.446235 15 8 0 2.076749 -0.058755 0.371932 16 6 0 0.377813 -0.699498 -1.073920 17 6 0 0.390931 0.698318 -1.036779 18 1 0 -0.031383 -1.321813 -1.857814 19 1 0 0.103671 1.344576 -1.857776 20 6 0 1.473292 -1.186558 -0.223026 21 8 0 1.877311 -2.296991 -0.002579 22 6 0 1.543645 1.098393 -0.182000 23 8 0 1.984473 2.189893 0.060597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180192 0.8473496 0.6480229 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8222688912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.006696 -0.006166 0.002154 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681560613 A.U. after 15 cycles NFock= 15 Conv=0.58D-09 -V/T= 2.0092 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 -0.000991895 -0.005182012 -0.007896774 2 6 0.002246179 0.002641252 0.008404230 3 6 0.003051767 -0.001882964 0.001874568 4 6 -0.001424130 0.009029667 -0.006044272 5 1 0.001737382 -0.000301249 0.003903127 6 1 0.000447035 -0.002896822 0.004122149 7 6 -0.001514802 0.000925675 -0.001401869 8 1 -0.000144690 -0.000141726 -0.000100532 9 1 -0.000073000 0.000178450 -0.000099728 10 6 -0.000165801 0.000384226 -0.000067166 11 1 -0.000172136 0.000072952 -0.000066969 12 1 0.000342285 0.000115135 -0.000161646 13 1 -0.000119071 -0.000180124 0.000019085 14 1 -0.000151252 -0.000162346 -0.000641801 15 8 -0.000787484 -0.000846051 -0.000410761 16 6 -0.001727442 -0.001690394 -0.000228366 17 6 -0.000171254 0.000896077 -0.000502473 18 1 -0.000773978 -0.000932233 -0.000480087 19 1 -0.000514056 -0.000019967 -0.000998436 20 6 0.000470389 -0.000031964 0.001222105 21 8 0.000070892 0.000180325 -0.000048240 22 6 -0.000030195 -0.000163625 -0.000843414 23 8 0.000395258 0.000007719 0.000447271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009029667 RMS 0.002327025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716575 RMS 0.000791766 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03520 0.00106 0.00274 0.00401 0.00678 Eigenvalues --- 0.01133 0.01194 0.01524 0.01924 0.01996 Eigenvalues --- 0.02212 0.02358 0.02588 0.02630 0.02977 Eigenvalues --- 0.03302 0.03489 0.03557 0.03810 0.03875 Eigenvalues --- 0.03965 0.04061 0.04304 0.04376 0.04555 Eigenvalues --- 0.04814 0.05222 0.05930 0.06338 0.06872 Eigenvalues --- 0.07240 0.07524 0.09433 0.09959 0.10245 Eigenvalues --- 0.11481 0.13359 0.15349 0.17473 0.19557 Eigenvalues --- 0.20906 0.21247 0.21572 0.22205 0.23513 Eigenvalues --- 0.24077 0.25118 0.26197 0.27551 0.28476 Eigenvalues --- 0.28605 0.28897 0.29040 0.29251 0.29395 Eigenvalues --- 0.29552 0.29622 0.29792 0.29889 0.30151 Eigenvalues --- 0.32345 0.75156 0.76050 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D73 1 -0.62887 -0.58098 0.15737 -0.15326 -0.10664 D1 D29 D86 D13 D6 1 -0.10605 0.09854 0.09451 0.09442 -0.09386 RFO step: Lambda0=4.550172942D-05 Lambda=-5.36462725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04467270 RMS(Int)= 0.00224108 Iteration 2 RMS(Cart)= 0.00197387 RMS(Int)= 0.00118521 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00118521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62974 -0.00230 0.00000 -0.00960 -0.00942 2.62031 R2 2.63202 0.00372 0.00000 0.01268 0.01298 2.64501 R3 2.05226 0.00046 0.00000 -0.00021 -0.00021 2.05205 R4 2.85410 0.00126 0.00000 0.01348 0.01436 2.86847 R5 2.05471 0.00001 0.00000 0.00031 0.00031 2.05503 R6 4.54213 -0.00286 0.00000 -0.18649 -0.18757 4.35455 R7 2.64917 -0.00114 0.00000 -0.00802 -0.00779 2.64138 R8 2.87446 -0.00026 0.00000 -0.01409 -0.01484 2.85962 R9 2.05594 -0.00013 0.00000 -0.00044 -0.00044 2.05550 R10 4.04825 -0.00115 0.00000 0.09869 0.09946 4.14771 R11 2.05190 0.00032 0.00000 -0.00075 -0.00075 2.05115 R12 2.06838 -0.00015 0.00000 0.00008 0.00008 2.06846 R13 2.07717 0.00004 0.00000 -0.00095 -0.00095 2.07622 R14 2.94405 0.00008 0.00000 -0.00051 -0.00029 2.94377 R15 2.07032 -0.00009 0.00000 -0.00079 -0.00079 2.06954 R16 2.07393 0.00002 0.00000 0.00043 0.00043 2.07436 R17 2.66584 -0.00022 0.00000 -0.00879 -0.00885 2.65699 R18 2.62531 0.00059 0.00000 0.00890 0.00888 2.63419 R19 2.64254 0.00027 0.00000 0.00286 0.00236 2.64489 R20 2.04336 -0.00032 0.00000 -0.00115 -0.00115 2.04221 R21 2.77817 0.00037 0.00000 0.00441 0.00436 2.78253 R22 2.04772 -0.00003 0.00000 -0.00211 -0.00211 2.04561 R23 2.81529 -0.00004 0.00000 -0.00797 -0.00789 2.80740 R24 2.27152 -0.00017 0.00000 0.00011 0.00011 2.27163 R25 2.27125 -0.00005 0.00000 -0.00029 -0.00029 2.27097 A1 2.07838 -0.00023 0.00000 -0.00671 -0.00681 2.07158 A2 2.10373 -0.00088 0.00000 -0.07056 -0.07118 2.03255 A3 2.09657 0.00091 0.00000 0.06888 0.06575 2.16232 A4 2.10941 -0.00063 0.00000 -0.00802 -0.00948 2.09993 A5 2.07822 -0.00010 0.00000 -0.00049 -0.00043 2.07779 A6 1.69108 0.00029 0.00000 0.02285 0.02362 1.71470 A7 2.04345 0.00047 0.00000 -0.00483 -0.00469 2.03876 A8 1.57330 0.00088 0.00000 0.04314 0.04328 1.61658 A9 1.74970 -0.00042 0.00000 -0.02787 -0.02761 1.72209 A10 2.07132 0.00024 0.00000 0.02073 0.02087 2.09219 A11 2.06422 -0.00020 0.00000 -0.00256 -0.00341 2.06081 A12 1.76173 -0.00057 0.00000 -0.02680 -0.02679 1.73494 A13 2.02228 -0.00005 0.00000 0.00466 0.00463 2.02691 A14 1.68652 0.00069 0.00000 -0.01341 -0.01336 1.67317 A15 1.73360 -0.00008 0.00000 -0.00283 -0.00330 1.73031 A16 2.06674 -0.00037 0.00000 -0.00778 -0.00722 2.05952 A17 2.13046 -0.00304 0.00000 -0.11590 -0.11567 2.01479 A18 2.07528 0.00314 0.00000 0.11321 0.11008 2.18536 A19 1.93168 -0.00042 0.00000 -0.00393 -0.00434 1.92733 A20 1.86726 0.00014 0.00000 0.00023 -0.00004 1.86722 A21 1.96567 0.00057 0.00000 0.00521 0.00630 1.97197 A22 1.84097 0.00007 0.00000 0.00093 0.00110 1.84207 A23 1.94489 -0.00041 0.00000 -0.00151 -0.00149 1.94340 A24 1.90730 0.00005 0.00000 -0.00112 -0.00179 1.90551 A25 1.97483 -0.00050 0.00000 -0.01599 -0.01669 1.95815 A26 1.92905 0.00024 0.00000 0.00499 0.00523 1.93428 A27 1.85960 0.00019 0.00000 0.00713 0.00732 1.86692 A28 1.93719 -0.00018 0.00000 0.00094 0.00081 1.93800 A29 1.90734 0.00049 0.00000 0.00708 0.00766 1.91500 A30 1.84981 -0.00020 0.00000 -0.00297 -0.00311 1.84670 A31 1.91090 -0.00019 0.00000 -0.00164 -0.00182 1.90908 A32 1.82809 -0.00008 0.00000 0.01193 0.01083 1.83892 A33 1.59427 -0.00036 0.00000 -0.02962 -0.02921 1.56506 A34 1.66846 0.00025 0.00000 0.01633 0.01667 1.68514 A35 2.21193 -0.00011 0.00000 -0.00127 -0.00143 2.21050 A36 1.88473 0.00045 0.00000 0.00022 0.00041 1.88514 A37 2.10704 -0.00024 0.00000 0.00357 0.00362 2.11065 A38 1.90597 0.00052 0.00000 -0.00781 -0.00782 1.89815 A39 1.60441 -0.00075 0.00000 -0.02185 -0.02164 1.58278 A40 1.75106 0.00021 0.00000 -0.00617 -0.00609 1.74497 A41 2.18163 0.00026 0.00000 0.01565 0.01534 2.19697 A42 1.86600 -0.00057 0.00000 -0.00170 -0.00184 1.86416 A43 2.07107 0.00040 0.00000 0.00841 0.00804 2.07911 A44 1.87338 -0.00016 0.00000 -0.00137 -0.00157 1.87181 A45 2.11462 0.00016 0.00000 0.00464 0.00473 2.11936 A46 2.29515 0.00001 0.00000 -0.00322 -0.00313 2.29202 A47 1.87759 0.00043 0.00000 0.00051 0.00048 1.87808 A48 2.13554 -0.00037 0.00000 -0.00498 -0.00497 2.13057 A49 2.26983 -0.00006 0.00000 0.00451 0.00453 2.27436 D1 -0.54510 -0.00102 0.00000 -0.02838 -0.02830 -0.57340 D2 2.94751 -0.00027 0.00000 0.01595 0.01697 2.96448 D3 1.10094 0.00008 0.00000 0.03495 0.03522 1.13615 D4 2.69814 0.00119 0.00000 0.06206 0.05787 2.75600 D5 -0.09244 0.00195 0.00000 0.10638 0.10314 0.01070 D6 -1.93902 0.00229 0.00000 0.12539 0.12139 -1.81763 D7 -0.06360 0.00048 0.00000 0.01916 0.02013 -0.04348 D8 -3.04667 0.00216 0.00000 0.08549 0.08064 -2.96602 D9 2.97677 -0.00183 0.00000 -0.07918 -0.08142 2.89536 D10 -0.00629 -0.00016 0.00000 -0.01285 -0.02090 -0.02719 D11 2.71327 0.00075 0.00000 0.03240 0.03277 2.74604 D12 -1.57274 0.00070 0.00000 0.03163 0.03185 -1.54089 D13 0.52320 0.00119 0.00000 0.03351 0.03337 0.55657 D14 -0.77261 -0.00009 0.00000 -0.01022 -0.01067 -0.78328 D15 1.22456 -0.00015 0.00000 -0.01098 -0.01159 1.21297 D16 -2.96269 0.00034 0.00000 -0.00911 -0.01007 -2.97276 D17 1.00071 -0.00006 0.00000 -0.01964 -0.01979 0.98093 D18 2.99789 -0.00011 0.00000 -0.02041 -0.02071 2.97718 D19 -1.18936 0.00038 0.00000 -0.01853 -0.01919 -1.20855 D20 -0.90121 -0.00058 0.00000 -0.03738 -0.03796 -0.93917 D21 3.13630 -0.00031 0.00000 -0.02836 -0.02865 3.10764 D22 1.02356 -0.00005 0.00000 -0.02957 -0.02976 0.99380 D23 1.21291 -0.00107 0.00000 -0.03759 -0.03767 1.17524 D24 -1.03277 -0.00080 0.00000 -0.02858 -0.02836 -1.06113 D25 3.13768 -0.00054 0.00000 -0.02978 -0.02947 3.10822 D26 -3.01799 -0.00045 0.00000 -0.03637 -0.03693 -3.05493 D27 1.01951 -0.00018 0.00000 -0.02736 -0.02762 0.99188 D28 -1.09322 0.00008 0.00000 -0.02856 -0.02873 -1.12195 D29 0.65112 0.00069 0.00000 0.00217 0.00197 0.65309 D30 -2.64389 -0.00149 0.00000 -0.08289 -0.08716 -2.73106 D31 -3.02830 0.00066 0.00000 0.04850 0.04927 -2.97903 D32 -0.04013 -0.00152 0.00000 -0.03655 -0.03986 -0.07999 D33 -1.16181 0.00013 0.00000 0.02755 0.02782 -1.13399 D34 1.82636 -0.00205 0.00000 -0.05750 -0.06131 1.76505 D35 -0.60812 -0.00061 0.00000 0.00349 0.00340 -0.60472 D36 -2.79288 -0.00018 0.00000 0.01046 0.01084 -2.78204 D37 1.48824 -0.00017 0.00000 0.00756 0.00781 1.49604 D38 3.05870 -0.00053 0.00000 -0.03942 -0.04046 3.01824 D39 0.87393 -0.00011 0.00000 -0.03245 -0.03302 0.84091 D40 -1.12813 -0.00009 0.00000 -0.03535 -0.03606 -1.16419 D41 1.24788 -0.00079 0.00000 -0.03024 -0.03072 1.21716 D42 -0.93688 -0.00037 0.00000 -0.02327 -0.02329 -0.96017 D43 -2.93895 -0.00035 0.00000 -0.02617 -0.02632 -2.96527 D44 1.06409 0.00004 0.00000 -0.02637 -0.02593 1.03816 D45 -2.98031 0.00014 0.00000 -0.02182 -0.02131 -3.00162 D46 -0.89286 0.00041 0.00000 -0.01906 -0.01860 -0.91146 D47 -1.04716 -0.00027 0.00000 -0.03742 -0.03765 -1.08482 D48 1.19161 -0.00017 0.00000 -0.03287 -0.03303 1.15859 D49 -3.00412 0.00009 0.00000 -0.03011 -0.03032 -3.03444 D50 -3.10071 -0.00037 0.00000 -0.03833 -0.03853 -3.13924 D51 -0.86194 -0.00027 0.00000 -0.03378 -0.03391 -0.89584 D52 1.22551 -0.00001 0.00000 -0.03103 -0.03120 1.19432 D53 0.03929 -0.00034 0.00000 -0.02270 -0.02249 0.01680 D54 2.21966 -0.00054 0.00000 -0.02758 -0.02759 2.19207 D55 -2.02958 -0.00060 0.00000 -0.02638 -0.02626 -2.05585 D56 -2.14359 0.00011 0.00000 -0.02031 -0.02040 -2.16398 D57 0.03678 -0.00010 0.00000 -0.02518 -0.02549 0.01129 D58 2.07072 -0.00015 0.00000 -0.02399 -0.02417 2.04656 D59 2.11198 0.00023 0.00000 -0.01988 -0.01978 2.09220 D60 -1.99084 0.00002 0.00000 -0.02476 -0.02487 -2.01571 D61 0.04311 -0.00003 0.00000 -0.02356 -0.02355 0.01955 D62 -0.13195 -0.00035 0.00000 -0.02665 -0.02645 -0.15840 D63 3.00273 -0.00006 0.00000 -0.01943 -0.01908 2.98365 D64 0.15152 0.00033 0.00000 0.02407 0.02405 0.17557 D65 -3.01063 0.00051 0.00000 0.02607 0.02605 -2.98458 D66 -0.08458 0.00005 0.00000 0.02895 0.02916 -0.05542 D67 -1.94681 0.00048 0.00000 0.05596 0.05631 -1.89050 D68 1.79549 0.00025 0.00000 0.01775 0.01805 1.81354 D69 1.71486 -0.00055 0.00000 -0.00097 -0.00117 1.71369 D70 -0.14737 -0.00012 0.00000 0.02604 0.02598 -0.12139 D71 -2.68826 -0.00035 0.00000 -0.01217 -0.01228 -2.70054 D72 -1.84801 -0.00034 0.00000 0.00631 0.00639 -1.84162 D73 2.57295 0.00008 0.00000 0.03332 0.03354 2.60649 D74 0.03206 -0.00014 0.00000 -0.00489 -0.00472 0.02734 D75 -1.81805 0.00023 0.00000 0.00064 0.00138 -1.81667 D76 1.33144 -0.00011 0.00000 -0.00766 -0.00703 1.32441 D77 0.05810 0.00033 0.00000 0.01953 0.01938 0.07748 D78 -3.07560 -0.00001 0.00000 0.01124 0.01097 -3.06463 D79 2.80856 0.00054 0.00000 0.02497 0.02503 2.83359 D80 -0.32513 0.00020 0.00000 0.01667 0.01662 -0.30851 D81 1.87484 0.00037 0.00000 -0.02283 -0.02283 1.85201 D82 -1.24406 0.00019 0.00000 -0.02487 -0.02490 -1.26896 D83 -0.11281 -0.00009 0.00000 -0.01114 -0.01118 -0.12399 D84 3.05147 -0.00028 0.00000 -0.01319 -0.01324 3.03823 D85 -2.69853 -0.00027 0.00000 -0.04974 -0.04965 -2.74818 D86 0.46575 -0.00046 0.00000 -0.05179 -0.05172 0.41403 Item Value Threshold Converged? Maximum Force 0.003717 0.000015 NO RMS Force 0.000792 0.000010 NO Maximum Displacement 0.206896 0.000060 NO RMS Displacement 0.044462 0.000040 NO Predicted change in Energy=-2.851838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018520 1.119453 0.663866 2 6 0 0.302409 0.888838 0.310803 3 6 0 -0.582962 3.461775 0.392376 4 6 0 -1.489025 2.437557 0.681784 5 1 0 -1.562195 0.276723 1.080279 6 1 0 -2.469901 2.576492 1.125312 7 6 0 0.991869 1.783443 -0.703312 8 1 0 2.078127 1.738472 -0.576312 9 1 0 0.793537 1.355821 -1.695743 10 6 0 0.477060 3.253249 -0.667234 11 1 0 1.305504 3.956820 -0.532985 12 1 0 0.020406 3.509570 -1.631974 13 1 0 -0.902194 4.488784 0.555114 14 1 0 0.721486 -0.104410 0.453739 15 8 0 -0.346669 1.979717 3.710972 16 6 0 1.310312 1.950455 2.090421 17 6 0 0.768194 3.240700 2.107887 18 1 0 2.278369 1.662591 1.705848 19 1 0 1.286665 4.150428 1.833359 20 6 0 0.652447 1.165850 3.148588 21 8 0 0.844005 0.046227 3.542015 22 6 0 -0.217757 3.277412 3.218559 23 8 0 -0.851755 4.195365 3.665319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386611 0.000000 3 C 2.397893 2.722232 0.000000 4 C 1.399677 2.396956 1.397759 0.000000 5 H 1.085898 2.107967 3.402450 2.198490 0.000000 6 H 2.107701 3.346237 2.209402 1.085420 2.472831 7 C 2.520262 1.517927 2.549005 2.915681 3.460440 8 H 3.392705 2.159173 3.315045 3.846570 4.258280 9 H 2.984489 2.117902 3.269562 3.468844 3.797397 10 C 2.926033 2.564663 1.513243 2.520058 4.008998 11 H 3.858004 3.336270 2.160479 3.404882 4.936540 12 H 3.473170 3.274468 2.112897 2.963287 4.506910 13 H 3.373092 3.803994 1.087722 2.137275 4.295678 14 H 2.137666 1.087473 3.797766 3.376384 2.398544 15 O 3.236710 3.629390 3.642171 3.269644 3.361285 16 C 2.854660 2.304331 2.958366 3.171406 3.474631 17 C 3.126857 2.996286 2.194875 2.788162 3.907922 18 H 3.500029 2.539540 3.626222 3.980269 4.130605 19 H 3.983516 3.731609 2.458898 3.458975 4.867106 20 C 2.994683 2.872680 3.793970 3.505462 3.158020 21 O 3.592291 3.382906 4.860292 4.398002 3.450083 22 C 3.438672 3.798804 2.855639 2.959174 3.922231 23 O 4.300903 4.849536 3.364901 3.521006 4.747938 6 7 8 9 10 6 H 0.000000 7 C 3.994577 0.000000 8 H 4.927713 1.094581 0.000000 9 H 4.483126 1.098688 1.746345 0.000000 10 C 3.515081 1.557774 2.205953 2.181334 0.000000 11 H 4.348441 2.202487 2.349444 2.894704 1.095151 12 H 3.830782 2.187617 2.912975 2.289198 1.097705 13 H 2.537654 3.534117 4.210303 4.213943 2.218789 14 H 4.221753 2.230664 2.509521 2.599566 3.548267 15 O 3.398512 4.616937 4.931393 5.560745 4.633476 16 C 3.951375 2.816778 2.783153 3.867258 3.161683 17 C 3.448461 3.174346 3.343283 4.245117 2.790379 18 H 4.870144 2.733813 2.292184 3.724199 3.377340 19 H 4.134053 3.481985 3.500065 4.528528 2.777293 20 C 3.979021 3.915834 4.029310 4.850107 4.352987 21 O 4.819198 4.589399 4.620322 5.399232 5.304472 22 C 3.153589 4.367633 4.694728 5.372671 3.947499 23 O 3.419178 5.319893 5.710689 6.285777 4.628645 11 12 13 14 15 11 H 0.000000 12 H 1.749081 0.000000 13 H 2.518110 2.567763 0.000000 14 H 4.219987 4.231142 4.872786 0.000000 15 O 4.964855 5.569764 4.069824 4.011746 0.000000 16 C 3.302693 4.236852 3.700738 2.692195 2.317894 17 C 2.788501 3.823355 2.599811 3.732044 2.324409 18 H 3.349974 4.432920 4.407668 2.667199 3.318421 19 H 2.374326 3.744682 2.557245 4.508483 3.302302 20 C 4.665831 5.361555 4.492762 2.980023 1.406019 21 O 5.666688 6.280384 5.630906 3.094374 2.276980 22 C 4.105607 4.861923 3.004966 4.468012 1.393952 23 O 4.726144 5.412236 3.124423 5.592621 2.272948 16 17 18 19 20 16 C 0.000000 17 C 1.399618 0.000000 18 H 1.080692 2.220967 0.000000 19 H 2.215066 1.082489 2.681244 0.000000 20 C 1.472450 2.324104 2.229770 3.322614 0.000000 21 O 2.439396 3.502446 2.835761 4.467653 1.202096 22 C 2.317004 1.485611 3.335654 2.223561 2.284917 23 O 3.492057 2.441560 4.477963 2.816192 3.421637 21 22 23 21 O 0.000000 22 C 3.416507 0.000000 23 O 4.483989 1.201743 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 -0.906667 -0.641970 1.487172 2 6 0 -1.303342 -1.357399 0.367573 3 6 0 -1.307985 1.361458 0.232136 4 6 0 -0.932160 0.756497 1.434844 5 1 0 -0.427971 -1.209648 2.279489 6 1 0 -0.455069 1.263007 2.267891 7 6 0 -2.387122 -0.813071 -0.545241 8 1 0 -2.303757 -1.255113 -1.543117 9 1 0 -3.348761 -1.164731 -0.146865 10 6 0 -2.399897 0.743148 -0.613634 11 1 0 -2.334322 1.091710 -1.649762 12 1 0 -3.355812 1.122935 -0.230301 13 1 0 -1.181359 2.437762 0.139008 14 1 0 -1.130715 -2.430684 0.338294 15 8 0 2.064926 -0.005653 0.373158 16 6 0 0.379608 -0.695852 -1.060705 17 6 0 0.358000 0.703386 -1.036292 18 1 0 -0.030981 -1.334073 -1.830111 19 1 0 0.018750 1.346698 -1.838066 20 6 0 1.500762 -1.148597 -0.220381 21 8 0 1.938958 -2.247285 -0.006125 22 6 0 1.505989 1.136210 -0.198543 23 8 0 1.934477 2.236598 0.024462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255710 0.8513432 0.6490957 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3318003371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.007118 -0.004567 -0.012692 Ang= -1.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681498659 A.U. after 15 cycles NFock= 15 Conv=0.33D-09 -V/T= 2.0092 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 0.005919628 -0.005486439 -0.006712320 2 6 0.008768172 0.004200869 0.000173649 3 6 -0.005012725 0.003348491 0.006758763 4 6 -0.002844428 -0.013243423 -0.000646296 5 1 -0.006332127 0.004713998 0.002462240 6 1 0.000994913 0.010570121 0.000908975 7 6 -0.000836400 -0.002009246 -0.001599428 8 1 0.000156124 0.000136190 -0.000266821 9 1 -0.000040266 -0.000129662 0.000171320 10 6 0.000121614 -0.003109715 0.000125581 11 1 -0.000475829 0.000372269 0.000630148 12 1 0.000226502 -0.000478649 -0.000223173 13 1 0.000033340 0.000362561 -0.000044428 14 1 0.000201080 0.000064494 -0.000734249 15 8 0.000133063 -0.000615585 0.000391962 16 6 -0.002108089 0.000816190 -0.003999461 17 6 0.000750204 -0.000206688 0.001471717 18 1 0.000530743 -0.000429845 0.001226425 19 1 0.000214905 -0.000121570 -0.000353219 20 6 -0.000028039 0.000175048 0.002026412 21 8 -0.000014088 0.000324566 -0.000595365 22 6 -0.000371544 0.000755640 -0.001514953 23 8 0.000013248 -0.000009614 0.000342521 ------------------------------------------------------------------- Cartesian Forces: Max 0.013243423 RMS 0.003198436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010719599 RMS 0.001691549 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03511 -0.00912 0.00240 0.00389 0.00666 Eigenvalues --- 0.01143 0.01201 0.01579 0.01911 0.01994 Eigenvalues --- 0.02197 0.02333 0.02562 0.02809 0.03269 Eigenvalues --- 0.03468 0.03527 0.03768 0.03869 0.03964 Eigenvalues --- 0.04011 0.04235 0.04318 0.04405 0.04549 Eigenvalues --- 0.05178 0.05883 0.06269 0.06868 0.07221 Eigenvalues --- 0.07441 0.08130 0.09552 0.09964 0.10268 Eigenvalues --- 0.11479 0.13327 0.15340 0.17509 0.19547 Eigenvalues --- 0.21044 0.21324 0.21715 0.22296 0.23516 Eigenvalues --- 0.24135 0.25123 0.26196 0.27561 0.28476 Eigenvalues --- 0.28599 0.28895 0.29039 0.29255 0.29395 Eigenvalues --- 0.29551 0.29622 0.29792 0.29888 0.30151 Eigenvalues --- 0.32340 0.75155 0.76050 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D73 1 0.62655 0.58597 -0.15899 0.14930 0.10633 D1 D29 D86 D13 D35 1 0.10378 -0.10012 -0.09417 -0.09362 0.09275 RFO step: Lambda0=2.175757227D-05 Lambda=-1.34034489D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03778514 RMS(Int)= 0.00182868 Iteration 2 RMS(Cart)= 0.00158131 RMS(Int)= 0.00115848 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00115848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00549 0.00000 0.01394 0.01391 2.63423 R2 2.64501 0.00060 0.00000 0.01396 0.01405 2.65905 R3 2.05205 0.00046 0.00000 -0.00166 -0.00166 2.05039 R4 2.86847 -0.00209 0.00000 -0.01097 -0.01124 2.85722 R5 2.05503 -0.00008 0.00000 -0.00027 -0.00027 2.05476 R6 4.35455 0.00011 0.00000 -0.15885 -0.15794 4.19661 R7 2.64138 -0.00247 0.00000 -0.01530 -0.01525 2.62614 R8 2.85962 0.00167 0.00000 0.00894 0.00954 2.86915 R9 2.05550 0.00033 0.00000 -0.00017 -0.00017 2.05533 R10 4.14771 -0.00109 0.00000 0.09245 0.09126 4.23897 R11 2.05115 0.00082 0.00000 0.00276 0.00276 2.05391 R12 2.06846 0.00012 0.00000 0.00077 0.00077 2.06923 R13 2.07622 -0.00010 0.00000 -0.00130 -0.00130 2.07492 R14 2.94377 -0.00005 0.00000 0.00054 0.00096 2.94473 R15 2.06954 -0.00004 0.00000 -0.00079 -0.00079 2.06875 R16 2.07436 -0.00001 0.00000 0.00056 0.00056 2.07492 R17 2.65699 -0.00013 0.00000 -0.01175 -0.01182 2.64517 R18 2.63419 0.00055 0.00000 0.01192 0.01178 2.64596 R19 2.64489 -0.00042 0.00000 -0.00296 -0.00330 2.64159 R20 2.04221 0.00015 0.00000 0.00017 0.00017 2.04238 R21 2.78253 0.00083 0.00000 0.01229 0.01239 2.79492 R22 2.04561 0.00009 0.00000 -0.00187 -0.00187 2.04374 R23 2.80740 -0.00038 0.00000 -0.01344 -0.01346 2.79393 R24 2.27163 -0.00050 0.00000 -0.00014 -0.00014 2.27149 R25 2.27097 0.00011 0.00000 -0.00048 -0.00048 2.27048 A1 2.07158 -0.00029 0.00000 -0.00828 -0.00834 2.06324 A2 2.03255 0.00824 0.00000 0.10932 0.10604 2.13859 A3 2.16232 -0.00817 0.00000 -0.11486 -0.11421 2.04811 A4 2.09993 -0.00033 0.00000 -0.00172 -0.00206 2.09788 A5 2.07779 0.00042 0.00000 -0.00930 -0.00968 2.06811 A6 1.71470 -0.00062 0.00000 0.01362 0.01319 1.72789 A7 2.03876 -0.00026 0.00000 -0.00339 -0.00316 2.03560 A8 1.61658 0.00076 0.00000 0.04604 0.04592 1.66250 A9 1.72209 0.00028 0.00000 -0.02216 -0.02250 1.69959 A10 2.09219 -0.00132 0.00000 -0.00264 -0.00358 2.08861 A11 2.06081 0.00020 0.00000 0.01328 0.01319 2.07400 A12 1.73494 0.00137 0.00000 -0.00898 -0.00826 1.72668 A13 2.02691 0.00078 0.00000 0.00539 0.00545 2.03235 A14 1.67317 -0.00073 0.00000 -0.02114 -0.02159 1.65158 A15 1.73031 0.00002 0.00000 -0.00372 -0.00326 1.72704 A16 2.05952 0.00024 0.00000 -0.00095 -0.00065 2.05887 A17 2.01479 0.01029 0.00000 0.09524 0.09256 2.10734 A18 2.18536 -0.01072 0.00000 -0.10681 -0.10596 2.07940 A19 1.92733 0.00056 0.00000 0.00922 0.00945 1.93678 A20 1.86722 0.00048 0.00000 -0.00153 -0.00147 1.86575 A21 1.97197 -0.00156 0.00000 -0.01251 -0.01298 1.95899 A22 1.84207 -0.00028 0.00000 -0.00046 -0.00054 1.84153 A23 1.94340 0.00006 0.00000 -0.00155 -0.00171 1.94169 A24 1.90551 0.00086 0.00000 0.00773 0.00818 1.91368 A25 1.95815 0.00237 0.00000 0.00938 0.00987 1.96801 A26 1.93428 -0.00126 0.00000 -0.01159 -0.01185 1.92244 A27 1.86692 -0.00044 0.00000 0.00546 0.00543 1.87235 A28 1.93800 -0.00052 0.00000 0.00289 0.00316 1.94116 A29 1.91500 -0.00075 0.00000 -0.00800 -0.00857 1.90642 A30 1.84670 0.00049 0.00000 0.00139 0.00148 1.84818 A31 1.90908 -0.00024 0.00000 -0.00278 -0.00298 1.90610 A32 1.83892 0.00074 0.00000 0.02811 0.02802 1.86694 A33 1.56506 -0.00066 0.00000 -0.02996 -0.03010 1.53496 A34 1.68514 0.00079 0.00000 0.02135 0.02171 1.70685 A35 2.21050 0.00047 0.00000 0.00540 0.00547 2.21597 A36 1.88514 -0.00063 0.00000 -0.00991 -0.01022 1.87492 A37 2.11065 -0.00015 0.00000 -0.00171 -0.00161 2.10905 A38 1.89815 -0.00006 0.00000 -0.02205 -0.02314 1.87501 A39 1.58278 0.00055 0.00000 -0.00111 -0.00026 1.58252 A40 1.74497 -0.00093 0.00000 -0.02225 -0.02210 1.72287 A41 2.19697 -0.00053 0.00000 0.01000 0.00926 2.20623 A42 1.86416 0.00073 0.00000 0.00966 0.00994 1.87410 A43 2.07911 -0.00003 0.00000 0.00470 0.00418 2.08330 A44 1.87181 0.00029 0.00000 0.00264 0.00266 1.87447 A45 2.11936 0.00025 0.00000 0.00558 0.00556 2.12492 A46 2.29202 -0.00055 0.00000 -0.00822 -0.00824 2.28378 A47 1.87808 -0.00015 0.00000 -0.00386 -0.00402 1.87406 A48 2.13057 -0.00018 0.00000 -0.00486 -0.00479 2.12578 A49 2.27436 0.00033 0.00000 0.00877 0.00885 2.28321 D1 -0.57340 -0.00140 0.00000 -0.04274 -0.04280 -0.61620 D2 2.96448 -0.00088 0.00000 -0.00105 -0.00213 2.96235 D3 1.13615 -0.00096 0.00000 0.01955 0.01926 1.15541 D4 2.75600 0.00074 0.00000 0.04671 0.05101 2.80701 D5 0.01070 0.00126 0.00000 0.08840 0.09168 0.10237 D6 -1.81763 0.00118 0.00000 0.10900 0.11307 -1.70456 D7 -0.04348 -0.00004 0.00000 0.02192 0.02121 -0.02227 D8 -2.96602 0.00222 0.00000 0.09339 0.09566 -2.87036 D9 2.89536 -0.00039 0.00000 -0.04779 -0.04298 2.85238 D10 -0.02719 0.00187 0.00000 0.02369 0.03147 0.00428 D11 2.74604 -0.00003 0.00000 0.03283 0.03259 2.77863 D12 -1.54089 0.00018 0.00000 0.03609 0.03592 -1.50497 D13 0.55657 0.00064 0.00000 0.03715 0.03733 0.59390 D14 -0.78328 -0.00039 0.00000 -0.00927 -0.00879 -0.79207 D15 1.21297 -0.00018 0.00000 -0.00601 -0.00546 1.20751 D16 -2.97276 0.00028 0.00000 -0.00495 -0.00405 -2.97680 D17 0.98093 0.00029 0.00000 -0.01068 -0.01063 0.97030 D18 2.97718 0.00050 0.00000 -0.00742 -0.00729 2.96989 D19 -1.20855 0.00096 0.00000 -0.00636 -0.00588 -1.21443 D20 -0.93917 0.00040 0.00000 -0.04830 -0.04923 -0.98840 D21 3.10764 -0.00002 0.00000 -0.04954 -0.05007 3.05757 D22 0.99380 0.00017 0.00000 -0.04524 -0.04552 0.94829 D23 1.17524 0.00013 0.00000 -0.03906 -0.03895 1.13629 D24 -1.06113 -0.00029 0.00000 -0.04030 -0.03979 -1.10092 D25 3.10822 -0.00010 0.00000 -0.03599 -0.03524 3.07297 D26 -3.05493 0.00005 0.00000 -0.03641 -0.03662 -3.09155 D27 0.99188 -0.00037 0.00000 -0.03764 -0.03746 0.95442 D28 -1.12195 -0.00018 0.00000 -0.03334 -0.03291 -1.15487 D29 0.65309 -0.00010 0.00000 -0.00938 -0.00917 0.64392 D30 -2.73106 0.00046 0.00000 -0.05896 -0.05529 -2.78634 D31 -2.97903 -0.00062 0.00000 0.02767 0.02720 -2.95183 D32 -0.07999 -0.00006 0.00000 -0.02190 -0.01892 -0.09891 D33 -1.13399 0.00029 0.00000 0.02218 0.02253 -1.11146 D34 1.76505 0.00086 0.00000 -0.02740 -0.02359 1.74146 D35 -0.60472 -0.00084 0.00000 0.00339 0.00350 -0.60121 D36 -2.78204 -0.00096 0.00000 0.00142 0.00107 -2.78097 D37 1.49604 -0.00065 0.00000 0.00265 0.00239 1.49843 D38 3.01824 -0.00019 0.00000 -0.03517 -0.03420 2.98404 D39 0.84091 -0.00031 0.00000 -0.03714 -0.03663 0.80428 D40 -1.16419 0.00000 0.00000 -0.03591 -0.03532 -1.19951 D41 1.21716 0.00000 0.00000 -0.02097 -0.02024 1.19692 D42 -0.96017 -0.00013 0.00000 -0.02295 -0.02267 -0.98284 D43 -2.96527 0.00019 0.00000 -0.02171 -0.02136 -2.98662 D44 1.03816 -0.00017 0.00000 -0.04537 -0.04474 0.99342 D45 -3.00162 -0.00052 0.00000 -0.04122 -0.04118 -3.04280 D46 -0.91146 -0.00054 0.00000 -0.03919 -0.03935 -0.95081 D47 -1.08482 0.00108 0.00000 -0.03518 -0.03406 -1.11887 D48 1.15859 0.00073 0.00000 -0.03103 -0.03049 1.12809 D49 -3.03444 0.00070 0.00000 -0.02900 -0.02867 -3.06311 D50 -3.13924 0.00044 0.00000 -0.03501 -0.03413 3.10981 D51 -0.89584 0.00009 0.00000 -0.03087 -0.03057 -0.92641 D52 1.19432 0.00006 0.00000 -0.02884 -0.02874 1.16558 D53 0.01680 -0.00016 0.00000 -0.01826 -0.01839 -0.00159 D54 2.19207 -0.00044 0.00000 -0.02427 -0.02416 2.16792 D55 -2.05585 -0.00062 0.00000 -0.02574 -0.02571 -2.08156 D56 -2.16398 0.00025 0.00000 -0.01964 -0.01964 -2.18363 D57 0.01129 -0.00003 0.00000 -0.02565 -0.02541 -0.01412 D58 2.04656 -0.00020 0.00000 -0.02712 -0.02696 2.01960 D59 2.09220 0.00004 0.00000 -0.02287 -0.02295 2.06925 D60 -2.01571 -0.00024 0.00000 -0.02887 -0.02872 -2.04443 D61 0.01955 -0.00041 0.00000 -0.03034 -0.03027 -0.01072 D62 -0.15840 -0.00024 0.00000 -0.02693 -0.02687 -0.18527 D63 2.98365 -0.00006 0.00000 -0.02158 -0.02139 2.96225 D64 0.17557 -0.00016 0.00000 0.02029 0.02008 0.19565 D65 -2.98458 0.00021 0.00000 0.02288 0.02260 -2.96198 D66 -0.05542 0.00113 0.00000 0.05112 0.05140 -0.00402 D67 -1.89050 0.00073 0.00000 0.06570 0.06631 -1.82419 D68 1.81354 0.00037 0.00000 0.02089 0.02106 1.83460 D69 1.71369 0.00106 0.00000 0.03684 0.03688 1.75057 D70 -0.12139 0.00066 0.00000 0.05141 0.05179 -0.06960 D71 -2.70054 0.00030 0.00000 0.00661 0.00654 -2.69400 D72 -1.84162 0.00018 0.00000 0.01989 0.01991 -1.82171 D73 2.60649 -0.00021 0.00000 0.03447 0.03482 2.64131 D74 0.02734 -0.00057 0.00000 -0.01034 -0.01043 0.01691 D75 -1.81667 -0.00040 0.00000 -0.01254 -0.01238 -1.82905 D76 1.32441 -0.00061 0.00000 -0.01862 -0.01853 1.30588 D77 0.07748 0.00055 0.00000 0.02359 0.02365 0.10113 D78 -3.06463 0.00034 0.00000 0.01750 0.01750 -3.04713 D79 2.83359 -0.00008 0.00000 0.00997 0.01011 2.84371 D80 -0.30851 -0.00029 0.00000 0.00389 0.00396 -0.30455 D81 1.85201 0.00023 0.00000 -0.03546 -0.03624 1.81577 D82 -1.26896 -0.00017 0.00000 -0.03812 -0.03885 -1.30781 D83 -0.12399 0.00044 0.00000 -0.00547 -0.00521 -0.12920 D84 3.03823 0.00004 0.00000 -0.00813 -0.00782 3.03041 D85 -2.74818 0.00033 0.00000 -0.04855 -0.04844 -2.79662 D86 0.41403 -0.00008 0.00000 -0.05121 -0.05104 0.36299 Item Value Threshold Converged? Maximum Force 0.010720 0.000015 NO RMS Force 0.001692 0.000010 NO Maximum Displacement 0.155195 0.000060 NO RMS Displacement 0.037777 0.000040 NO Predicted change in Energy=-5.362703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981573 1.094811 0.659861 2 6 0 0.360157 0.913151 0.328320 3 6 0 -0.620103 3.447655 0.379535 4 6 0 -1.492063 2.405993 0.672567 5 1 0 -1.571613 0.325442 1.146887 6 1 0 -2.438908 2.628884 1.157454 7 6 0 1.014923 1.800692 -0.705908 8 1 0 2.104299 1.793314 -0.595435 9 1 0 0.816143 1.348435 -1.686498 10 6 0 0.454018 3.254216 -0.675950 11 1 0 1.256334 3.985742 -0.535938 12 1 0 0.001090 3.487189 -1.648673 13 1 0 -0.945705 4.470023 0.557565 14 1 0 0.803612 -0.068052 0.479572 15 8 0 -0.381822 1.980174 3.685679 16 6 0 1.289319 1.918708 2.076820 17 6 0 0.786330 3.222460 2.112460 18 1 0 2.251114 1.603294 1.697933 19 1 0 1.311520 4.121324 1.819434 20 6 0 0.603373 1.150184 3.138097 21 8 0 0.773202 0.026575 3.529914 22 6 0 -0.200612 3.285109 3.211524 23 8 0 -0.803623 4.216005 3.673460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393972 0.000000 3 C 2.396898 2.717948 0.000000 4 C 1.407111 2.403706 1.389691 0.000000 5 H 1.085021 2.178805 3.352972 2.135416 0.000000 6 H 2.173662 3.386143 2.140934 1.086882 2.461333 7 C 2.519839 1.511977 2.562028 2.924305 3.507047 8 H 3.403863 2.161029 3.333133 3.862256 4.324658 9 H 2.966734 2.111135 3.276892 3.465751 3.843952 10 C 2.916907 2.549109 1.518289 2.514997 4.000454 11 H 3.846511 3.315252 2.156071 3.392606 4.922092 12 H 3.466760 3.265440 2.121572 2.964227 4.503909 13 H 3.376953 3.795941 1.087634 2.138212 4.232802 14 H 2.138139 1.087331 3.794360 3.380572 2.498368 15 O 3.209229 3.600129 3.625034 3.239259 3.255643 16 C 2.800631 2.220752 2.977306 3.153642 3.404146 17 C 3.124487 2.949185 2.243166 2.816200 3.858101 18 H 3.433135 2.434719 3.658378 3.963215 4.068145 19 H 3.970223 3.663453 2.501661 3.481054 4.813886 20 C 2.942240 2.830227 3.792748 3.470842 3.061974 21 O 3.529529 3.347660 4.854892 4.354020 3.356531 22 C 3.452288 3.775383 2.867500 2.981106 3.860311 23 O 4.342269 4.842849 3.387327 3.571477 4.702112 6 7 8 9 10 6 H 0.000000 7 C 4.010857 0.000000 8 H 4.940803 1.094988 0.000000 9 H 4.508101 1.098001 1.745761 0.000000 10 C 3.481584 1.558283 2.205481 2.187314 0.000000 11 H 4.285260 2.204907 2.351452 2.910832 1.094735 12 H 3.816363 2.181957 2.898622 2.289107 1.098003 13 H 2.445264 3.544821 4.218614 4.228976 2.226874 14 H 4.271642 2.223110 2.512392 2.588137 3.534814 15 O 3.323304 4.611849 4.954155 5.540262 4.620132 16 C 3.905031 2.798714 2.796581 3.835580 3.171601 17 C 3.415630 3.164946 3.333497 4.236147 2.808321 18 H 4.831176 2.710274 2.305905 3.684897 3.404470 19 H 4.090392 3.442478 3.446697 4.497318 2.777431 20 C 3.919818 3.920320 4.075005 4.833353 4.358465 21 O 4.766365 4.598708 4.680993 5.381461 5.311199 22 C 3.108022 4.362029 4.693720 5.364245 3.942328 23 O 3.394612 5.321627 5.705165 6.290926 4.628613 11 12 13 14 15 11 H 0.000000 12 H 1.749963 0.000000 13 H 2.505844 2.594199 0.000000 14 H 4.203506 4.220569 4.864187 0.000000 15 O 4.952566 5.556350 4.037624 3.984922 0.000000 16 C 3.331700 4.242518 3.716541 2.595058 2.320543 17 C 2.795982 3.851338 2.640843 3.673431 2.320102 18 H 3.414063 4.451004 4.442772 2.524493 3.320471 19 H 2.359917 3.761265 2.609400 4.427648 3.306781 20 C 4.686714 5.360737 4.481085 2.931203 1.399763 21 O 5.695575 6.276127 5.615490 3.051961 2.274839 22 C 4.081305 4.868576 3.000447 4.440238 1.400184 23 O 4.692065 5.431743 3.129458 5.580078 2.275304 16 17 18 19 20 16 C 0.000000 17 C 1.397869 0.000000 18 H 1.080783 2.222414 0.000000 19 H 2.217714 1.081501 2.690366 0.000000 20 C 1.479007 2.319425 2.234823 3.326863 0.000000 21 O 2.440907 3.496145 2.833094 4.470178 1.202023 22 C 2.318297 1.478486 3.336229 2.218944 2.282474 23 O 3.493886 2.439631 4.478882 2.814286 3.415481 21 22 23 21 O 0.000000 22 C 3.415806 0.000000 23 O 4.478650 1.201488 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 -0.894270 -0.695630 1.455624 2 6 0 -1.285307 -1.354374 0.291019 3 6 0 -1.308543 1.363457 0.300782 4 6 0 -0.919870 0.711219 1.464723 5 1 0 -0.340083 -1.189216 2.247154 6 1 0 -0.398305 1.271405 2.236393 7 6 0 -2.394468 -0.788751 -0.566831 8 1 0 -2.340179 -1.182332 -1.587196 9 1 0 -3.339993 -1.166842 -0.156178 10 6 0 -2.407274 0.769474 -0.562454 11 1 0 -2.345122 1.169102 -1.579743 12 1 0 -3.365606 1.122120 -0.158907 13 1 0 -1.164551 2.439143 0.229263 14 1 0 -1.108973 -2.424710 0.216340 15 8 0 2.049202 -0.000266 0.382502 16 6 0 0.361167 -0.699939 -1.047852 17 6 0 0.358421 0.697924 -1.044615 18 1 0 -0.050879 -1.348908 -1.807555 19 1 0 -0.005295 1.340938 -1.834481 20 6 0 1.493052 -1.142570 -0.205014 21 8 0 1.930490 -2.241292 0.010205 22 6 0 1.502566 1.139841 -0.219046 23 8 0 1.948575 2.237233 -0.018096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305270 0.8551390 0.6506769 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5663202832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004821 -0.002683 0.000783 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682696841 A.U. after 14 cycles NFock= 14 Conv=0.80D-09 -V/T= 2.0092 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 -0.007461947 0.009569561 -0.001473318 2 6 -0.000051618 -0.004391171 0.005176345 3 6 0.004450147 0.002856600 -0.001142409 4 6 0.002589580 -0.004613997 0.001404931 5 1 0.002941162 -0.004501505 -0.001384175 6 1 -0.000613658 -0.002357797 -0.000603011 7 6 -0.002338119 0.000971975 -0.001418905 8 1 -0.000051766 -0.000333309 0.000822932 9 1 -0.000241010 0.000660519 -0.000285449 10 6 -0.000523156 0.000386168 0.000281282 11 1 0.000297659 0.000061599 -0.000415705 12 1 -0.000148440 0.000306486 0.000335515 13 1 0.000207296 0.000155641 -0.000314802 14 1 -0.000118388 -0.000560551 -0.000843567 15 8 0.000866251 -0.000043737 0.001117661 16 6 -0.002830285 -0.000827455 -0.003717902 17 6 0.000933446 0.002319501 0.000130792 18 1 0.001655622 0.000798041 0.003003438 19 1 0.000470254 0.000072617 -0.000477970 20 6 0.001257369 -0.000509424 0.001393549 21 8 -0.000280981 0.000047180 -0.000736489 22 6 -0.000724432 -0.000281401 -0.000936832 23 8 -0.000284988 0.000214461 0.000084090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569561 RMS 0.002263547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005242862 RMS 0.000998849 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03504 -0.00137 0.00282 0.00571 0.00711 Eigenvalues --- 0.01148 0.01201 0.01606 0.01893 0.01990 Eigenvalues --- 0.02237 0.02338 0.02632 0.02812 0.03318 Eigenvalues --- 0.03463 0.03601 0.03767 0.03867 0.03980 Eigenvalues --- 0.03998 0.04275 0.04320 0.04408 0.04596 Eigenvalues --- 0.05204 0.05856 0.06270 0.06873 0.07234 Eigenvalues --- 0.07472 0.09423 0.09953 0.10232 0.10901 Eigenvalues --- 0.11490 0.13324 0.15334 0.17550 0.19559 Eigenvalues --- 0.21079 0.21498 0.22110 0.22611 0.23642 Eigenvalues --- 0.24156 0.25121 0.26198 0.27563 0.28477 Eigenvalues --- 0.28595 0.28892 0.29041 0.29256 0.29397 Eigenvalues --- 0.29553 0.29622 0.29795 0.29883 0.30148 Eigenvalues --- 0.32338 0.75154 0.76050 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.61474 -0.60581 0.15021 -0.14703 -0.10783 D73 D29 D13 D35 R2 1 -0.10219 0.09869 0.09671 -0.09236 -0.09038 RFO step: Lambda0=6.206354828D-05 Lambda=-2.55276127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08727804 RMS(Int)= 0.00330925 Iteration 2 RMS(Cart)= 0.00416268 RMS(Int)= 0.00115394 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00115393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.00035 0.00000 0.00721 0.00719 2.64142 R2 2.65905 -0.00422 0.00000 -0.02780 -0.02854 2.63051 R3 2.05039 0.00097 0.00000 0.00429 0.00429 2.05469 R4 2.85722 0.00107 0.00000 0.01601 0.01645 2.87367 R5 2.05476 0.00034 0.00000 -0.00057 -0.00057 2.05419 R6 4.19661 0.00143 0.00000 -0.00881 -0.00905 4.18756 R7 2.62614 0.00489 0.00000 0.02716 0.02638 2.65252 R8 2.86915 -0.00185 0.00000 -0.02025 -0.02015 2.84900 R9 2.05533 0.00003 0.00000 -0.00185 -0.00185 2.05348 R10 4.23897 -0.00051 0.00000 0.11794 0.11817 4.35714 R11 2.05391 -0.00022 0.00000 0.00155 0.00155 2.05546 R12 2.06923 0.00003 0.00000 0.00100 0.00100 2.07023 R13 2.07492 0.00003 0.00000 -0.00001 -0.00001 2.07491 R14 2.94473 -0.00066 0.00000 -0.00043 0.00027 2.94500 R15 2.06875 0.00021 0.00000 0.00026 0.00026 2.06901 R16 2.07492 -0.00017 0.00000 0.00033 0.00033 2.07525 R17 2.64517 0.00007 0.00000 -0.00380 -0.00362 2.64155 R18 2.64596 0.00064 0.00000 0.01479 0.01508 2.66104 R19 2.64159 0.00105 0.00000 -0.00521 -0.00533 2.63626 R20 2.04238 0.00019 0.00000 0.00535 0.00535 2.04774 R21 2.79492 0.00002 0.00000 0.01242 0.01222 2.80713 R22 2.04374 0.00042 0.00000 -0.00264 -0.00264 2.04110 R23 2.79393 0.00038 0.00000 -0.01350 -0.01346 2.78047 R24 2.27149 -0.00032 0.00000 -0.00116 -0.00116 2.27034 R25 2.27048 0.00034 0.00000 0.00117 0.00117 2.27166 A1 2.06324 0.00024 0.00000 -0.00029 -0.00138 2.06186 A2 2.13859 -0.00524 0.00000 -0.11674 -0.11583 2.02276 A3 2.04811 0.00497 0.00000 0.09712 0.09399 2.14210 A4 2.09788 -0.00128 0.00000 -0.03982 -0.03968 2.05820 A5 2.06811 0.00037 0.00000 0.02658 0.02502 2.09313 A6 1.72789 0.00132 0.00000 0.03100 0.03105 1.75894 A7 2.03560 0.00041 0.00000 -0.00683 -0.00674 2.02886 A8 1.66250 -0.00091 0.00000 0.00681 0.00559 1.66809 A9 1.69959 0.00072 0.00000 0.00815 0.00941 1.70901 A10 2.08861 -0.00064 0.00000 -0.00576 -0.00507 2.08354 A11 2.07400 0.00077 0.00000 0.00565 0.00519 2.07919 A12 1.72668 0.00012 0.00000 0.03064 0.02922 1.75590 A13 2.03235 -0.00025 0.00000 0.01033 0.01011 2.04247 A14 1.65158 0.00048 0.00000 -0.04666 -0.04751 1.60408 A15 1.72704 -0.00037 0.00000 -0.00847 -0.00701 1.72003 A16 2.05887 0.00070 0.00000 0.01807 0.01721 2.07608 A17 2.10734 -0.00262 0.00000 0.00414 0.00464 2.11198 A18 2.07940 0.00209 0.00000 -0.02477 -0.02484 2.05456 A19 1.93678 -0.00086 0.00000 -0.01161 -0.01176 1.92502 A20 1.86575 -0.00013 0.00000 -0.00438 -0.00391 1.86184 A21 1.95899 0.00145 0.00000 0.02109 0.02062 1.97961 A22 1.84153 0.00046 0.00000 0.00613 0.00601 1.84754 A23 1.94169 -0.00028 0.00000 0.00172 0.00183 1.94353 A24 1.91368 -0.00071 0.00000 -0.01444 -0.01420 1.89948 A25 1.96801 -0.00105 0.00000 -0.00974 -0.01057 1.95744 A26 1.92244 0.00040 0.00000 0.00489 0.00546 1.92790 A27 1.87235 0.00024 0.00000 0.00677 0.00672 1.87907 A28 1.94116 0.00043 0.00000 0.00496 0.00458 1.94574 A29 1.90642 0.00029 0.00000 -0.00202 -0.00110 1.90533 A30 1.84818 -0.00027 0.00000 -0.00455 -0.00470 1.84347 A31 1.90610 0.00018 0.00000 0.00047 0.00067 1.90677 A32 1.86694 -0.00032 0.00000 0.02628 0.02309 1.89003 A33 1.53496 0.00134 0.00000 0.02538 0.02741 1.56238 A34 1.70685 -0.00007 0.00000 0.02148 0.02251 1.72936 A35 2.21597 -0.00040 0.00000 -0.00519 -0.00723 2.20874 A36 1.87492 0.00057 0.00000 0.00006 0.00009 1.87501 A37 2.10905 -0.00068 0.00000 -0.02794 -0.02903 2.08002 A38 1.87501 0.00002 0.00000 -0.02592 -0.02889 1.84612 A39 1.58252 -0.00032 0.00000 -0.01472 -0.01375 1.56877 A40 1.72287 0.00033 0.00000 -0.02445 -0.02230 1.70058 A41 2.20623 0.00042 0.00000 0.00536 0.00425 2.21048 A42 1.87410 -0.00068 0.00000 0.00511 0.00460 1.87869 A43 2.08330 0.00030 0.00000 0.02358 0.02284 2.10614 A44 1.87447 -0.00024 0.00000 -0.00267 -0.00333 1.87114 A45 2.12492 0.00043 0.00000 0.00648 0.00679 2.13171 A46 2.28378 -0.00020 0.00000 -0.00376 -0.00345 2.28034 A47 1.87406 0.00025 0.00000 -0.00266 -0.00300 1.87106 A48 2.12578 -0.00018 0.00000 -0.00426 -0.00411 2.12167 A49 2.28321 -0.00007 0.00000 0.00699 0.00716 2.29037 D1 -0.61620 -0.00061 0.00000 -0.06414 -0.06341 -0.67961 D2 2.96235 0.00052 0.00000 -0.01190 -0.01101 2.95134 D3 1.15541 -0.00122 0.00000 -0.04777 -0.04975 1.10566 D4 2.80701 -0.00133 0.00000 0.00200 -0.00053 2.80649 D5 0.10237 -0.00019 0.00000 0.05425 0.05188 0.15425 D6 -1.70456 -0.00194 0.00000 0.01837 0.01314 -1.69142 D7 -0.02227 0.00087 0.00000 0.07706 0.07765 0.05538 D8 -2.87036 -0.00015 0.00000 0.09092 0.09312 -2.77724 D9 2.85238 -0.00007 0.00000 -0.01956 -0.02493 2.82745 D10 0.00428 -0.00109 0.00000 -0.00571 -0.00947 -0.00518 D11 2.77863 0.00083 0.00000 0.03996 0.03918 2.81781 D12 -1.50497 0.00086 0.00000 0.03886 0.03820 -1.46677 D13 0.59390 0.00076 0.00000 0.03067 0.03028 0.62418 D14 -0.79207 -0.00029 0.00000 -0.00305 -0.00319 -0.79526 D15 1.20751 -0.00025 0.00000 -0.00415 -0.00417 1.20334 D16 -2.97680 -0.00035 0.00000 -0.01233 -0.01210 -2.98890 D17 0.97030 0.00013 0.00000 0.00850 0.00910 0.97940 D18 2.96989 0.00017 0.00000 0.00740 0.00812 2.97801 D19 -1.21443 0.00007 0.00000 -0.00079 0.00019 -1.21424 D20 -0.98840 0.00053 0.00000 -0.08957 -0.09083 -1.07923 D21 3.05757 0.00053 0.00000 -0.09830 -0.09887 2.95870 D22 0.94829 0.00103 0.00000 -0.07444 -0.07519 0.87310 D23 1.13629 -0.00074 0.00000 -0.12267 -0.12390 1.01239 D24 -1.10092 -0.00074 0.00000 -0.13139 -0.13194 -1.23287 D25 3.07297 -0.00024 0.00000 -0.10754 -0.10826 2.96472 D26 -3.09155 -0.00037 0.00000 -0.12693 -0.12801 3.06362 D27 0.95442 -0.00037 0.00000 -0.13565 -0.13605 0.81837 D28 -1.15487 0.00013 0.00000 -0.11180 -0.11237 -1.26723 D29 0.64392 0.00023 0.00000 -0.03782 -0.03786 0.60607 D30 -2.78634 0.00042 0.00000 -0.04660 -0.04801 -2.83436 D31 -2.95183 -0.00012 0.00000 -0.01039 -0.00967 -2.96150 D32 -0.09891 0.00007 0.00000 -0.01917 -0.01982 -0.11874 D33 -1.11146 -0.00024 0.00000 0.00018 0.00196 -1.10950 D34 1.74146 -0.00004 0.00000 -0.00860 -0.00819 1.73327 D35 -0.60121 0.00021 0.00000 0.00944 0.00928 -0.59193 D36 -2.78097 0.00011 0.00000 0.00639 0.00694 -2.77403 D37 1.49843 0.00010 0.00000 0.00555 0.00597 1.50440 D38 2.98404 0.00029 0.00000 -0.01630 -0.01719 2.96685 D39 0.80428 0.00020 0.00000 -0.01935 -0.01953 0.78475 D40 -1.19951 0.00018 0.00000 -0.02018 -0.02050 -1.22001 D41 1.19692 0.00050 0.00000 0.01592 0.01409 1.21101 D42 -0.98284 0.00041 0.00000 0.01286 0.01175 -0.97109 D43 -2.98662 0.00039 0.00000 0.01203 0.01078 -2.97584 D44 0.99342 -0.00107 0.00000 -0.13745 -0.13669 0.85672 D45 -3.04280 -0.00075 0.00000 -0.14462 -0.14447 3.09592 D46 -0.95081 -0.00046 0.00000 -0.12583 -0.12559 -1.07640 D47 -1.11887 -0.00055 0.00000 -0.12647 -0.12529 -1.24416 D48 1.12809 -0.00023 0.00000 -0.13365 -0.13306 0.99503 D49 -3.06311 0.00006 0.00000 -0.11485 -0.11418 3.10590 D50 3.10981 -0.00033 0.00000 -0.12532 -0.12492 2.98489 D51 -0.92641 -0.00001 0.00000 -0.13249 -0.13270 -1.05911 D52 1.16558 0.00027 0.00000 -0.11370 -0.11382 1.05176 D53 -0.00159 0.00000 0.00000 -0.00370 -0.00402 -0.00562 D54 2.16792 0.00007 0.00000 -0.00077 -0.00130 2.16662 D55 -2.08156 0.00017 0.00000 -0.00466 -0.00504 -2.08660 D56 -2.18363 0.00025 0.00000 -0.00574 -0.00572 -2.18935 D57 -0.01412 0.00032 0.00000 -0.00281 -0.00300 -0.01711 D58 2.01960 0.00042 0.00000 -0.00670 -0.00674 2.01285 D59 2.06925 0.00029 0.00000 -0.00544 -0.00550 2.06375 D60 -2.04443 0.00036 0.00000 -0.00251 -0.00277 -2.04720 D61 -0.01072 0.00045 0.00000 -0.00640 -0.00652 -0.01724 D62 -0.18527 0.00022 0.00000 0.02169 0.02247 -0.16280 D63 2.96225 0.00036 0.00000 0.01557 0.01676 2.97901 D64 0.19565 -0.00047 0.00000 0.01008 0.00918 0.20483 D65 -2.96198 0.00000 0.00000 0.01404 0.01289 -2.94909 D66 -0.00402 -0.00060 0.00000 0.12183 0.12092 0.11690 D67 -1.82419 -0.00039 0.00000 0.16065 0.16122 -1.66297 D68 1.83460 -0.00050 0.00000 0.08576 0.08616 1.92076 D69 1.75057 0.00074 0.00000 0.17486 0.17333 1.92390 D70 -0.06960 0.00095 0.00000 0.21369 0.21362 0.14402 D71 -2.69400 0.00084 0.00000 0.13880 0.13857 -2.55543 D72 -1.82171 -0.00062 0.00000 0.08722 0.08602 -1.73569 D73 2.64131 -0.00041 0.00000 0.12605 0.12632 2.76762 D74 0.01691 -0.00052 0.00000 0.05116 0.05126 0.06817 D75 -1.82905 0.00043 0.00000 -0.08222 -0.07990 -1.90895 D76 1.30588 0.00027 0.00000 -0.07529 -0.07348 1.23240 D77 0.10113 0.00021 0.00000 -0.04549 -0.04589 0.05524 D78 -3.04713 0.00005 0.00000 -0.03856 -0.03946 -3.08659 D79 2.84371 -0.00099 0.00000 -0.12053 -0.11987 2.72384 D80 -0.30455 -0.00115 0.00000 -0.11360 -0.11345 -0.41800 D81 1.81577 0.00062 0.00000 -0.07508 -0.07695 1.73882 D82 -1.30781 0.00009 0.00000 -0.07938 -0.08099 -1.38881 D83 -0.12920 0.00067 0.00000 -0.03870 -0.03823 -0.16743 D84 3.03041 0.00014 0.00000 -0.04299 -0.04228 2.98813 D85 -2.79662 0.00050 0.00000 -0.10149 -0.10185 -2.89847 D86 0.36299 -0.00003 0.00000 -0.10578 -0.10590 0.25709 Item Value Threshold Converged? Maximum Force 0.005243 0.000015 NO RMS Force 0.000999 0.000010 NO Maximum Displacement 0.414847 0.000060 NO RMS Displacement 0.087178 0.000040 NO Predicted change in Energy=-2.057215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978778 1.036636 0.583710 2 6 0 0.385945 0.898657 0.314862 3 6 0 -0.669894 3.416773 0.386110 4 6 0 -1.507358 2.322492 0.653397 5 1 0 -1.461934 0.176759 1.041287 6 1 0 -2.442617 2.516424 1.173764 7 6 0 1.011498 1.844798 -0.698042 8 1 0 2.100440 1.862476 -0.579499 9 1 0 0.824691 1.412738 -1.690019 10 6 0 0.412499 3.282859 -0.654771 11 1 0 1.190627 4.036751 -0.496941 12 1 0 -0.032938 3.517426 -1.630762 13 1 0 -1.026020 4.420501 0.601799 14 1 0 0.865702 -0.070214 0.427817 15 8 0 -0.396634 2.099352 3.707966 16 6 0 1.261047 1.882314 2.097304 17 6 0 0.852470 3.216159 2.106115 18 1 0 2.237523 1.508352 1.812929 19 1 0 1.400912 4.061071 1.716300 20 6 0 0.494751 1.175221 3.155337 21 8 0 0.553675 0.037405 3.536511 22 6 0 -0.094658 3.385045 3.219369 23 8 0 -0.591538 4.371337 3.694135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397779 0.000000 3 C 2.408217 2.731443 0.000000 4 C 1.392006 2.393014 1.403652 0.000000 5 H 1.087293 2.112697 3.399158 2.180985 0.000000 6 H 2.163506 3.369814 2.138592 1.087703 2.540339 7 C 2.501442 1.520682 2.544321 2.898140 3.453329 8 H 3.393619 2.160630 3.320089 3.840294 4.261349 9 H 2.926396 2.115733 3.249654 3.428951 3.770455 10 C 2.918048 2.573969 1.507627 2.513854 4.004744 11 H 3.856787 3.339786 2.150741 3.397217 4.929681 12 H 3.457284 3.289204 2.117455 2.969708 4.510203 13 H 3.384243 3.805176 1.086654 2.153135 4.288650 14 H 2.156739 1.087030 3.810364 3.377476 2.419758 15 O 3.351005 3.683376 3.583992 3.257897 3.455779 16 C 2.832482 2.215961 3.001880 3.153204 3.382117 17 C 3.228235 2.965982 2.305701 2.911669 3.965889 18 H 3.475354 2.458510 3.759117 4.003932 4.006813 19 H 4.011594 3.604864 2.544162 3.551120 4.872310 20 C 2.967113 2.855981 3.748276 3.403583 3.048729 21 O 3.473601 3.338998 4.779359 4.216850 3.210645 22 C 3.639147 3.853475 2.891239 3.115919 4.111762 23 O 4.576563 4.943123 3.443888 3.779229 5.038817 6 7 8 9 10 6 H 0.000000 7 C 3.985680 0.000000 8 H 4.913343 1.095519 0.000000 9 H 4.482708 1.097994 1.750159 0.000000 10 C 3.476011 1.558426 2.207329 2.176923 0.000000 11 H 4.278213 2.208435 2.358400 2.905647 1.094872 12 H 3.830655 2.181397 2.897467 2.273488 1.098177 13 H 2.441188 3.532041 4.208766 4.210011 2.223181 14 H 4.265220 2.226227 2.504906 2.585741 3.552533 15 O 3.283622 4.632553 4.967278 5.576856 4.592261 16 C 3.869386 2.806714 2.805396 3.841188 3.202418 17 C 3.495211 3.125575 3.256135 4.202825 2.796518 18 H 4.829953 2.814483 2.422377 3.778344 3.545297 19 H 4.177678 3.300388 3.254820 4.353011 2.684129 20 C 3.788613 3.945110 4.123052 4.862381 4.354977 21 O 4.550370 4.626847 4.760767 5.411248 5.302805 22 C 3.232942 4.352247 4.644144 5.370036 3.908531 23 O 3.635858 5.314541 5.639599 6.304611 4.594111 11 12 13 14 15 11 H 0.000000 12 H 1.747100 0.000000 13 H 2.503600 2.605011 0.000000 14 H 4.222311 4.232783 4.876003 0.000000 15 O 4.894298 5.535813 3.928376 4.130362 0.000000 16 C 3.372931 4.271588 3.729559 2.599202 2.321475 17 C 2.750204 3.852137 2.691121 3.690136 2.318069 18 H 3.581102 4.588069 4.538520 2.508446 3.298368 19 H 2.223342 3.681616 2.694680 4.360522 3.323589 20 C 4.691666 5.354542 4.400585 3.021271 1.397850 21 O 5.715698 6.257424 5.506315 3.126167 2.276864 22 C 3.985930 4.852330 2.965010 4.544652 1.408163 23 O 4.566528 5.421782 3.123097 5.702609 2.280371 16 17 18 19 20 16 C 0.000000 17 C 1.395047 0.000000 18 H 1.083615 2.218318 0.000000 19 H 2.216237 1.080102 2.688053 0.000000 20 C 1.485471 2.322554 2.224924 3.349639 0.000000 21 O 2.444459 3.498540 2.823077 4.496761 1.201412 22 C 2.314123 1.471362 3.307433 2.225523 2.287974 23 O 3.489581 2.437499 4.442882 2.824526 3.418403 21 22 23 21 O 0.000000 22 C 3.424559 0.000000 23 O 4.485457 1.202108 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 -1.040746 -0.877879 1.370327 2 6 0 -1.375633 -1.348354 0.097421 3 6 0 -1.237917 1.352223 0.483040 4 6 0 -0.937663 0.497896 1.555521 5 1 0 -0.565947 -1.597502 2.032833 6 1 0 -0.371805 0.910407 2.387830 7 6 0 -2.411397 -0.570817 -0.699513 8 1 0 -2.345132 -0.828583 -1.762211 9 1 0 -3.395974 -0.924247 -0.365917 10 6 0 -2.330360 0.970402 -0.483252 11 1 0 -2.205296 1.502392 -1.431983 12 1 0 -3.282354 1.326723 -0.067636 13 1 0 -0.999060 2.409068 0.565752 14 1 0 -1.291945 -2.408387 -0.128329 15 8 0 2.058622 -0.051705 0.400486 16 6 0 0.368936 -0.647729 -1.075645 17 6 0 0.405759 0.745547 -1.015803 18 1 0 0.035680 -1.249107 -1.913205 19 1 0 -0.004585 1.433104 -1.740720 20 6 0 1.458038 -1.159446 -0.204653 21 8 0 1.828758 -2.282480 0.006893 22 6 0 1.564220 1.126029 -0.192330 23 8 0 2.068495 2.196548 0.019235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199893 0.8451616 0.6462965 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8518236689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998986 -0.039239 0.007972 0.020591 Ang= -5.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680872225 A.U. after 14 cycles NFock= 14 Conv=0.10D-08 -V/T= 2.0092 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 0.011305568 -0.011337685 0.009203609 2 6 0.002204116 0.008935744 -0.006234977 3 6 -0.003869759 -0.007778182 0.001895145 4 6 0.001198830 0.017514073 0.003940772 5 1 -0.007382635 0.003381296 -0.001246712 6 1 -0.001704368 -0.003452883 -0.002568138 7 6 0.002376402 -0.002826706 -0.000593997 8 1 0.000037785 0.000519858 -0.000179650 9 1 0.000707085 -0.000203196 0.000128055 10 6 0.000736497 -0.000692882 -0.001909623 11 1 0.000267884 -0.000258284 -0.000796401 12 1 -0.000213897 -0.000070623 0.000033102 13 1 -0.000398806 0.000033985 0.000476038 14 1 -0.001626936 -0.000603613 -0.000027936 15 8 0.001204226 -0.000147386 0.000945760 16 6 0.000219823 -0.005288644 -0.003182799 17 6 -0.001641315 -0.000701578 -0.001278182 18 1 -0.000788058 0.000814851 -0.000960670 19 1 0.001131235 0.000692123 0.001899428 20 6 0.001104630 0.004080598 0.002153080 21 8 -0.000424493 -0.000246233 -0.000427895 22 6 -0.004870204 -0.001374249 -0.000611917 23 8 0.000426393 -0.000990384 -0.000656092 ------------------------------------------------------------------- Cartesian Forces: Max 0.017514073 RMS 0.003962680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008948020 RMS 0.001602936 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03482 -0.00200 0.00306 0.00557 0.00700 Eigenvalues --- 0.01149 0.01211 0.01647 0.01902 0.02019 Eigenvalues --- 0.02257 0.02359 0.02631 0.02850 0.03298 Eigenvalues --- 0.03460 0.03597 0.03747 0.03863 0.03995 Eigenvalues --- 0.04033 0.04324 0.04373 0.04520 0.04940 Eigenvalues --- 0.05684 0.05910 0.06222 0.06871 0.07260 Eigenvalues --- 0.07477 0.09485 0.09952 0.10247 0.10855 Eigenvalues --- 0.11481 0.13291 0.15296 0.17549 0.19573 Eigenvalues --- 0.21086 0.21569 0.22274 0.22771 0.23705 Eigenvalues --- 0.24266 0.25137 0.26193 0.27564 0.28478 Eigenvalues --- 0.28583 0.28887 0.29042 0.29256 0.29397 Eigenvalues --- 0.29554 0.29623 0.29795 0.29878 0.30144 Eigenvalues --- 0.32319 0.75156 0.76051 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 D1 1 -0.61108 -0.60500 0.14647 -0.14378 -0.11189 D13 D71 D29 R2 D35 1 0.09835 0.09729 0.09652 -0.09204 -0.09192 RFO step: Lambda0=9.274100267D-05 Lambda=-5.02496141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06211755 RMS(Int)= 0.00252801 Iteration 2 RMS(Cart)= 0.00274492 RMS(Int)= 0.00087266 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00087265 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 0.00064 0.00000 -0.01117 -0.01095 2.63047 R2 2.63051 0.00533 0.00000 0.02715 0.02749 2.65800 R3 2.05469 0.00008 0.00000 -0.00028 -0.00028 2.05441 R4 2.87367 -0.00084 0.00000 -0.00914 -0.00932 2.86435 R5 2.05419 -0.00018 0.00000 -0.00026 -0.00026 2.05393 R6 4.18756 -0.00234 0.00000 0.01174 0.01140 4.19896 R7 2.65252 -0.00895 0.00000 -0.04463 -0.04457 2.60794 R8 2.84900 0.00428 0.00000 0.01488 0.01488 2.86389 R9 2.05348 0.00026 0.00000 0.00129 0.00129 2.05477 R10 4.35714 -0.00216 0.00000 0.09095 0.09116 4.44831 R11 2.05546 -0.00038 0.00000 -0.00275 -0.00275 2.05271 R12 2.07023 0.00003 0.00000 -0.00030 -0.00030 2.06993 R13 2.07491 -0.00016 0.00000 -0.00063 -0.00063 2.07428 R14 2.94500 0.00099 0.00000 0.01038 0.01016 2.95516 R15 2.06901 -0.00010 0.00000 -0.00144 -0.00144 2.06757 R16 2.07525 0.00004 0.00000 0.00067 0.00067 2.07593 R17 2.64155 -0.00060 0.00000 -0.00814 -0.00829 2.63327 R18 2.66104 -0.00113 0.00000 -0.00615 -0.00604 2.65500 R19 2.63626 0.00008 0.00000 -0.00508 -0.00505 2.63121 R20 2.04774 -0.00074 0.00000 -0.00028 -0.00028 2.04746 R21 2.80713 -0.00009 0.00000 0.00646 0.00625 2.81339 R22 2.04110 0.00043 0.00000 -0.00179 -0.00179 2.03931 R23 2.78047 0.00144 0.00000 -0.00168 -0.00146 2.77901 R24 2.27034 0.00008 0.00000 0.00006 0.00006 2.27040 R25 2.27166 -0.00125 0.00000 -0.00056 -0.00056 2.27110 A1 2.06186 -0.00048 0.00000 -0.00824 -0.00875 2.05310 A2 2.02276 0.00830 0.00000 0.15739 0.15820 2.18096 A3 2.14210 -0.00693 0.00000 -0.13070 -0.13266 2.00944 A4 2.05820 0.00153 0.00000 0.01983 0.02055 2.07875 A5 2.09313 -0.00081 0.00000 -0.01865 -0.01939 2.07374 A6 1.75894 -0.00282 0.00000 -0.03865 -0.03986 1.71909 A7 2.02886 -0.00053 0.00000 0.00376 0.00374 2.03260 A8 1.66809 0.00249 0.00000 0.04300 0.04273 1.71082 A9 1.70901 0.00008 0.00000 -0.01188 -0.01149 1.69752 A10 2.08354 0.00090 0.00000 0.00608 0.00653 2.09007 A11 2.07919 -0.00130 0.00000 -0.00793 -0.00827 2.07092 A12 1.75590 -0.00089 0.00000 -0.01596 -0.01690 1.73900 A13 2.04247 0.00040 0.00000 0.01184 0.01156 2.05402 A14 1.60408 0.00070 0.00000 0.00057 0.00036 1.60444 A15 1.72003 0.00034 0.00000 -0.00716 -0.00647 1.71357 A16 2.07608 -0.00028 0.00000 0.00395 0.00381 2.07989 A17 2.11198 -0.00317 0.00000 -0.10603 -0.10678 2.00520 A18 2.05456 0.00391 0.00000 0.11294 0.11284 2.16740 A19 1.92502 0.00098 0.00000 0.00561 0.00566 1.93068 A20 1.86184 0.00056 0.00000 -0.00435 -0.00418 1.85767 A21 1.97961 -0.00201 0.00000 -0.00724 -0.00757 1.97204 A22 1.84754 -0.00048 0.00000 -0.00164 -0.00169 1.84584 A23 1.94353 0.00050 0.00000 -0.00087 -0.00068 1.94284 A24 1.89948 0.00055 0.00000 0.00883 0.00882 1.90831 A25 1.95744 0.00095 0.00000 -0.00098 -0.00113 1.95631 A26 1.92790 0.00042 0.00000 0.01037 0.01049 1.93839 A27 1.87907 -0.00062 0.00000 -0.00787 -0.00787 1.87119 A28 1.94574 -0.00096 0.00000 -0.00580 -0.00593 1.93981 A29 1.90533 0.00009 0.00000 0.00588 0.00610 1.91143 A30 1.84347 0.00006 0.00000 -0.00178 -0.00177 1.84170 A31 1.90677 -0.00041 0.00000 -0.00119 -0.00126 1.90551 A32 1.89003 -0.00036 0.00000 -0.00774 -0.00955 1.88049 A33 1.56238 -0.00020 0.00000 0.03370 0.03493 1.59731 A34 1.72936 0.00151 0.00000 0.02319 0.02363 1.75299 A35 2.20874 0.00029 0.00000 -0.00966 -0.01005 2.19869 A36 1.87501 -0.00140 0.00000 -0.01167 -0.01132 1.86368 A37 2.08002 0.00077 0.00000 -0.00404 -0.00529 2.07473 A38 1.84612 0.00046 0.00000 -0.00969 -0.01154 1.83457 A39 1.56877 0.00053 0.00000 -0.00014 0.00041 1.56918 A40 1.70058 -0.00135 0.00000 -0.04363 -0.04227 1.65830 A41 2.21048 -0.00072 0.00000 0.00306 0.00285 2.21333 A42 1.87869 0.00052 0.00000 0.00703 0.00647 1.88516 A43 2.10614 0.00030 0.00000 0.01235 0.01174 2.11788 A44 1.87114 0.00154 0.00000 0.00974 0.00925 1.88039 A45 2.13171 -0.00074 0.00000 -0.00436 -0.00414 2.12757 A46 2.28034 -0.00080 0.00000 -0.00539 -0.00516 2.27518 A47 1.87106 -0.00005 0.00000 0.00062 0.00066 1.87171 A48 2.12167 0.00013 0.00000 -0.00087 -0.00096 2.12072 A49 2.29037 -0.00006 0.00000 0.00047 0.00038 2.29075 D1 -0.67961 0.00051 0.00000 0.01138 0.01184 -0.66777 D2 2.95134 0.00022 0.00000 -0.00084 -0.00028 2.95105 D3 1.10566 0.00226 0.00000 0.04543 0.04454 1.15021 D4 2.80649 -0.00071 0.00000 -0.01627 -0.01832 2.78817 D5 0.15425 -0.00099 0.00000 -0.02849 -0.03044 0.12381 D6 -1.69142 0.00104 0.00000 0.01778 0.01439 -1.67704 D7 0.05538 -0.00122 0.00000 0.00258 0.00271 0.05809 D8 -2.77724 -0.00366 0.00000 -0.05791 -0.05376 -2.83100 D9 2.82745 0.00338 0.00000 0.09456 0.08854 2.91599 D10 -0.00518 0.00094 0.00000 0.03407 0.03208 0.02690 D11 2.81781 -0.00101 0.00000 -0.03307 -0.03334 2.78447 D12 -1.46677 -0.00078 0.00000 -0.03458 -0.03480 -1.50157 D13 0.62418 -0.00092 0.00000 -0.03084 -0.03113 0.59305 D14 -0.79526 -0.00084 0.00000 -0.02779 -0.02810 -0.82336 D15 1.20334 -0.00061 0.00000 -0.02930 -0.02956 1.17378 D16 -2.98890 -0.00075 0.00000 -0.02556 -0.02589 -3.01479 D17 0.97940 0.00045 0.00000 -0.01798 -0.01762 0.96179 D18 2.97801 0.00068 0.00000 -0.01948 -0.01908 2.95893 D19 -1.21424 0.00054 0.00000 -0.01575 -0.01540 -1.22964 D20 -1.07923 -0.00060 0.00000 -0.10390 -0.10380 -1.18303 D21 2.95870 -0.00074 0.00000 -0.10552 -0.10510 2.85360 D22 0.87310 -0.00161 0.00000 -0.10932 -0.10935 0.76375 D23 1.01239 0.00105 0.00000 -0.07996 -0.08046 0.93193 D24 -1.23287 0.00092 0.00000 -0.08158 -0.08176 -1.31462 D25 2.96472 0.00004 0.00000 -0.08538 -0.08600 2.87871 D26 3.06362 0.00104 0.00000 -0.06934 -0.06984 2.99379 D27 0.81837 0.00090 0.00000 -0.07096 -0.07113 0.74724 D28 -1.26723 0.00003 0.00000 -0.07475 -0.07538 -1.34262 D29 0.60607 -0.00004 0.00000 -0.00754 -0.00807 0.59800 D30 -2.83436 0.00109 0.00000 0.01293 0.01326 -2.82109 D31 -2.96150 0.00005 0.00000 0.02119 0.02094 -2.94056 D32 -0.11874 0.00118 0.00000 0.04166 0.04227 -0.07647 D33 -1.10950 -0.00058 0.00000 -0.00034 -0.00009 -1.10958 D34 1.73327 0.00056 0.00000 0.02012 0.02125 1.75451 D35 -0.59193 -0.00037 0.00000 -0.01241 -0.01209 -0.60402 D36 -2.77403 -0.00014 0.00000 -0.01195 -0.01144 -2.78548 D37 1.50440 -0.00009 0.00000 -0.01088 -0.01037 1.49402 D38 2.96685 -0.00005 0.00000 -0.03583 -0.03608 2.93077 D39 0.78475 0.00018 0.00000 -0.03538 -0.03544 0.74931 D40 -1.22001 0.00023 0.00000 -0.03430 -0.03437 -1.25438 D41 1.21101 -0.00085 0.00000 -0.02956 -0.03044 1.18058 D42 -0.97109 -0.00062 0.00000 -0.02911 -0.02980 -1.00088 D43 -2.97584 -0.00057 0.00000 -0.02803 -0.02872 -3.00457 D44 0.85672 0.00208 0.00000 -0.06657 -0.06621 0.79051 D45 3.09592 0.00160 0.00000 -0.06551 -0.06554 3.03038 D46 -1.07640 0.00189 0.00000 -0.05635 -0.05635 -1.13275 D47 -1.24416 0.00111 0.00000 -0.07059 -0.07055 -1.31471 D48 0.99503 0.00064 0.00000 -0.06953 -0.06988 0.92515 D49 3.10590 0.00092 0.00000 -0.06037 -0.06069 3.04521 D50 2.98489 0.00054 0.00000 -0.08191 -0.08163 2.90326 D51 -1.05911 0.00007 0.00000 -0.08085 -0.08096 -1.14006 D52 1.05176 0.00035 0.00000 -0.07169 -0.07177 0.97999 D53 -0.00562 -0.00012 0.00000 0.02882 0.02881 0.02319 D54 2.16662 0.00042 0.00000 0.03732 0.03725 2.20387 D55 -2.08660 0.00000 0.00000 0.03537 0.03533 -2.05127 D56 -2.18935 -0.00026 0.00000 0.02766 0.02768 -2.16167 D57 -0.01711 0.00028 0.00000 0.03617 0.03612 0.01901 D58 2.01285 -0.00015 0.00000 0.03421 0.03420 2.04705 D59 2.06375 -0.00030 0.00000 0.02482 0.02478 2.08853 D60 -2.04720 0.00024 0.00000 0.03333 0.03322 -2.01398 D61 -0.01724 -0.00018 0.00000 0.03137 0.03130 0.01406 D62 -0.16280 -0.00011 0.00000 0.03622 0.03683 -0.12596 D63 2.97901 0.00074 0.00000 0.04608 0.04687 3.02588 D64 0.20483 -0.00091 0.00000 -0.02280 -0.02320 0.18163 D65 -2.94909 0.00017 0.00000 -0.00654 -0.00722 -2.95631 D66 0.11690 0.00067 0.00000 0.09128 0.09041 0.20731 D67 -1.66297 -0.00009 0.00000 0.09805 0.09808 -1.56490 D68 1.92076 -0.00046 0.00000 0.04156 0.04139 1.96215 D69 1.92390 0.00024 0.00000 0.12521 0.12414 2.04804 D70 0.14402 -0.00052 0.00000 0.13197 0.13181 0.27584 D71 -2.55543 -0.00089 0.00000 0.07548 0.07513 -2.48030 D72 -1.73569 -0.00029 0.00000 0.07332 0.07254 -1.66314 D73 2.76762 -0.00105 0.00000 0.08008 0.08022 2.84784 D74 0.06817 -0.00142 0.00000 0.02359 0.02353 0.09169 D75 -1.90895 0.00114 0.00000 -0.03452 -0.03299 -1.94195 D76 1.23240 0.00018 0.00000 -0.04552 -0.04417 1.18823 D77 0.05524 0.00094 0.00000 -0.03709 -0.03742 0.01782 D78 -3.08659 -0.00002 0.00000 -0.04809 -0.04860 -3.13519 D79 2.72384 0.00035 0.00000 -0.08619 -0.08616 2.63768 D80 -0.41800 -0.00061 0.00000 -0.09719 -0.09734 -0.51533 D81 1.73882 0.00147 0.00000 -0.02765 -0.02892 1.70990 D82 -1.38881 0.00023 0.00000 -0.04607 -0.04703 -1.43584 D83 -0.16743 0.00135 0.00000 -0.00228 -0.00208 -0.16951 D84 2.98813 0.00012 0.00000 -0.02069 -0.02020 2.96794 D85 -2.89847 0.00133 0.00000 -0.05202 -0.05246 -2.95093 D86 0.25709 0.00009 0.00000 -0.07044 -0.07057 0.18652 Item Value Threshold Converged? Maximum Force 0.008948 0.000015 NO RMS Force 0.001603 0.000010 NO Maximum Displacement 0.340827 0.000060 NO RMS Displacement 0.062360 0.000040 NO Predicted change in Energy=-2.959772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919454 1.012801 0.593837 2 6 0 0.434439 0.915877 0.285283 3 6 0 -0.689047 3.396888 0.398421 4 6 0 -1.477438 2.300787 0.684045 5 1 0 -1.515669 0.219218 1.037277 6 1 0 -2.426495 2.352056 1.209972 7 6 0 1.031632 1.877829 -0.722437 8 1 0 2.118861 1.936170 -0.602651 9 1 0 0.864158 1.434155 -1.712371 10 6 0 0.377369 3.297356 -0.673773 11 1 0 1.134790 4.076912 -0.548557 12 1 0 -0.108030 3.510916 -1.635832 13 1 0 -1.061600 4.386926 0.650078 14 1 0 0.926960 -0.047803 0.385668 15 8 0 -0.421847 2.162222 3.708342 16 6 0 1.258387 1.845612 2.127554 17 6 0 0.906924 3.192855 2.116644 18 1 0 2.243675 1.443212 1.924611 19 1 0 1.471968 4.005092 1.685862 20 6 0 0.412902 1.189189 3.162313 21 8 0 0.373317 0.043756 3.522713 22 6 0 -0.050446 3.421910 3.209170 23 8 0 -0.495944 4.437392 3.672510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391986 0.000000 3 C 2.403154 2.725883 0.000000 4 C 1.406553 2.394214 1.380065 0.000000 5 H 1.087145 2.203122 3.345000 2.111673 0.000000 6 H 2.108174 3.332057 2.183807 1.086249 2.325602 7 C 2.507507 1.515748 2.554330 2.907321 3.512311 8 H 3.393457 2.160255 3.319667 3.836912 4.341324 9 H 2.945744 2.108054 3.274173 3.460770 3.834085 10 C 2.916810 2.567974 1.515504 2.505420 3.998277 11 H 3.861834 3.343341 2.164620 3.390820 4.941822 12 H 3.445346 3.274016 2.118672 2.953222 4.467911 13 H 3.377587 3.797288 1.087337 2.127452 4.210213 14 H 2.139500 1.086891 3.804936 3.374320 2.542112 15 O 3.356922 3.742183 3.542792 3.206219 3.479411 16 C 2.790853 2.221995 3.031313 3.126602 3.395475 17 C 3.226025 2.960026 2.353942 2.921182 3.984534 18 H 3.458555 2.497762 3.840178 4.015111 4.051937 19 H 3.983118 3.547018 2.587933 3.550674 4.866156 20 C 2.898855 2.890063 3.705041 3.309207 3.029193 21 O 3.344940 3.353399 4.704606 4.071550 3.126731 22 C 3.660458 3.881292 2.882489 3.109578 4.137781 23 O 4.624437 4.973931 3.440871 3.802543 5.077134 6 7 8 9 10 6 H 0.000000 7 C 3.989704 0.000000 8 H 4.911091 1.095362 0.000000 9 H 4.495668 1.097663 1.748649 0.000000 10 C 3.507669 1.563804 2.211488 2.187959 0.000000 11 H 4.330162 2.208357 2.356713 2.900322 1.094109 12 H 3.849265 2.190911 2.916561 2.294328 1.098534 13 H 2.513388 3.544148 4.206051 4.243650 2.238387 14 H 4.205290 2.224166 2.516654 2.569418 3.551697 15 O 3.208817 4.671753 5.009087 5.618542 4.596761 16 C 3.831031 2.859179 2.864024 3.881975 3.275849 17 C 3.555373 3.131330 3.231503 4.213812 2.842143 18 H 4.811153 2.943604 2.577914 3.889831 3.697641 19 H 4.261104 3.243307 3.152173 4.304315 2.695721 20 C 3.636767 3.993537 4.200385 4.901651 4.377350 21 O 4.303018 4.671028 4.862796 5.438772 5.310031 22 C 3.284355 4.360345 4.630690 5.386022 3.908425 23 O 3.760286 5.310405 5.600920 6.313972 4.577394 11 12 13 14 15 11 H 0.000000 12 H 1.745600 0.000000 13 H 2.521302 2.627180 0.000000 14 H 4.234294 4.221628 4.867351 0.000000 15 O 4.920401 5.520657 3.835567 4.212321 0.000000 16 C 3.486480 4.336289 3.744804 2.594037 2.328587 17 C 2.817228 3.900304 2.729782 3.674036 2.315456 18 H 3.779227 4.741589 4.605945 2.514997 3.286894 19 H 2.260856 3.711367 2.763623 4.291094 3.327631 20 C 4.757166 5.355743 4.325623 3.082882 1.393465 21 O 5.781127 6.234058 5.401310 3.186841 2.270383 22 C 3.994286 4.846161 2.915929 4.578907 1.404964 23 O 4.539454 5.402529 3.075323 5.739770 2.276659 16 17 18 19 20 16 C 0.000000 17 C 1.392375 0.000000 18 H 1.083468 2.210210 0.000000 19 H 2.214511 1.079155 2.686217 0.000000 20 C 1.488780 2.313474 2.224447 3.351244 0.000000 21 O 2.444689 3.489784 2.830309 4.502582 1.201446 22 C 2.316819 1.470590 3.290642 2.231213 2.280774 23 O 3.490256 2.436725 4.418797 2.829546 3.411323 21 22 23 21 O 0.000000 22 C 3.419036 0.000000 23 O 4.481305 1.201814 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 -1.038616 -0.977709 1.275644 2 6 0 -1.432993 -1.325105 -0.013313 3 6 0 -1.190859 1.321428 0.593047 4 6 0 -0.883081 0.390170 1.563928 5 1 0 -0.578082 -1.655434 1.990123 6 1 0 -0.298080 0.606310 2.453307 7 6 0 -2.452584 -0.462415 -0.730038 8 1 0 -2.399275 -0.621003 -1.812547 9 1 0 -3.440523 -0.829465 -0.423259 10 6 0 -2.329366 1.054616 -0.370988 11 1 0 -2.232867 1.666965 -1.272538 12 1 0 -3.253991 1.392674 0.116415 13 1 0 -0.892897 2.355417 0.749213 14 1 0 -1.386524 -2.369141 -0.311914 15 8 0 2.065538 -0.058795 0.387526 16 6 0 0.376202 -0.639681 -1.106139 17 6 0 0.419419 0.749712 -1.025962 18 1 0 0.102810 -1.218575 -1.980233 19 1 0 -0.026100 1.451336 -1.714303 20 6 0 1.445525 -1.155538 -0.207860 21 8 0 1.780168 -2.283489 0.035474 22 6 0 1.574532 1.121550 -0.195247 23 8 0 2.088852 2.187127 0.015414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257744 0.8441191 0.6462763 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0619414632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.018717 -0.003142 0.007242 Ang= -2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679256032 A.U. after 15 cycles NFock= 15 Conv=0.66D-09 -V/T= 2.0092 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 -0.003732166 0.008118701 0.001486164 2 6 -0.001002540 -0.007233018 0.001655382 3 6 -0.001293625 0.007136714 0.000162002 4 6 -0.001634339 -0.009708094 0.000316526 5 1 0.007857866 -0.005919223 -0.001746621 6 1 -0.000729429 0.009142172 -0.001184890 7 6 -0.000495024 0.001755389 0.001010077 8 1 0.000026018 0.000182587 0.000839895 9 1 0.000338178 0.000477397 -0.000182009 10 6 -0.000841764 -0.002978951 0.000364582 11 1 -0.000125156 0.000279856 0.000495454 12 1 0.000069132 -0.000714650 0.000153152 13 1 0.001346627 0.001075712 -0.001183791 14 1 0.000193635 -0.000792049 -0.001117704 15 8 0.000310800 -0.001332856 0.000415628 16 6 0.000708757 0.000497883 0.000052179 17 6 -0.000713412 -0.001589552 0.000058175 18 1 -0.001343469 -0.000848487 -0.004147229 19 1 0.001599910 0.001511961 0.002570969 20 6 0.001484462 0.000468345 0.002378127 21 8 0.000703718 -0.000487461 0.000281392 22 6 -0.002149927 0.000829781 -0.002205769 23 8 -0.000578251 0.000127841 -0.000471693 ------------------------------------------------------------------- Cartesian Forces: Max 0.009708094 RMS 0.002828715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010350900 RMS 0.001751307 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03492 -0.00593 0.00331 0.00596 0.00809 Eigenvalues --- 0.01142 0.01202 0.01629 0.01917 0.02000 Eigenvalues --- 0.02246 0.02360 0.02624 0.02851 0.03291 Eigenvalues --- 0.03478 0.03593 0.03714 0.03861 0.03987 Eigenvalues --- 0.04045 0.04324 0.04371 0.04545 0.05256 Eigenvalues --- 0.05877 0.06122 0.06871 0.07229 0.07448 Eigenvalues --- 0.09086 0.09706 0.09947 0.10250 0.10951 Eigenvalues --- 0.11504 0.13380 0.15282 0.17569 0.19603 Eigenvalues --- 0.21106 0.21634 0.22346 0.22896 0.23725 Eigenvalues --- 0.24265 0.25161 0.26194 0.27562 0.28479 Eigenvalues --- 0.28577 0.28887 0.29045 0.29266 0.29402 Eigenvalues --- 0.29556 0.29622 0.29797 0.29880 0.30143 Eigenvalues --- 0.32302 0.75159 0.76054 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.61289 -0.60767 0.14546 -0.14224 -0.11307 D13 D29 D73 R2 D71 1 0.10120 0.09747 -0.09509 -0.09358 0.09334 RFO step: Lambda0=1.920485834D-08 Lambda=-6.10958109D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.06687819 RMS(Int)= 0.00248387 Iteration 2 RMS(Cart)= 0.00309298 RMS(Int)= 0.00051350 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00051347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63047 -0.00083 0.00000 0.00049 0.00040 2.63088 R2 2.65800 0.00469 0.00000 0.02037 0.02055 2.67855 R3 2.05441 -0.00070 0.00000 0.00091 0.00091 2.05532 R4 2.86435 -0.00017 0.00000 -0.00327 -0.00310 2.86125 R5 2.05393 0.00069 0.00000 0.00051 0.00051 2.05444 R6 4.19896 -0.00080 0.00000 -0.09376 -0.09422 4.10474 R7 2.60794 0.00305 0.00000 0.01125 0.01151 2.61946 R8 2.86389 -0.00146 0.00000 -0.00821 -0.00785 2.85604 R9 2.05477 0.00024 0.00000 -0.00105 -0.00105 2.05372 R10 4.44831 0.00044 0.00000 0.12503 0.12501 4.57332 R11 2.05271 0.00049 0.00000 0.00266 0.00266 2.05537 R12 2.06993 0.00013 0.00000 0.00023 0.00023 2.07016 R13 2.07428 -0.00008 0.00000 -0.00083 -0.00083 2.07346 R14 2.95516 -0.00113 0.00000 -0.01612 -0.01548 2.93968 R15 2.06757 0.00017 0.00000 -0.00043 -0.00043 2.06714 R16 2.07593 -0.00030 0.00000 0.00086 0.00086 2.07679 R17 2.63327 0.00030 0.00000 -0.01212 -0.01220 2.62107 R18 2.65500 0.00152 0.00000 0.01186 0.01183 2.66683 R19 2.63121 0.00116 0.00000 0.00371 0.00287 2.63408 R20 2.04746 -0.00013 0.00000 -0.00015 -0.00015 2.04730 R21 2.81339 0.00038 0.00000 0.00918 0.00913 2.82252 R22 2.03931 0.00095 0.00000 0.00086 0.00086 2.04017 R23 2.77901 -0.00006 0.00000 -0.00696 -0.00687 2.77215 R24 2.27040 0.00053 0.00000 0.00149 0.00149 2.27189 R25 2.27110 0.00014 0.00000 -0.00085 -0.00085 2.27025 A1 2.05310 0.00097 0.00000 -0.00346 -0.00374 2.04937 A2 2.18096 -0.01035 0.00000 -0.11220 -0.11237 2.06859 A3 2.00944 0.00939 0.00000 0.12066 0.12115 2.13059 A4 2.07875 -0.00036 0.00000 0.00873 0.00833 2.08708 A5 2.07374 0.00048 0.00000 -0.00015 -0.00011 2.07364 A6 1.71909 0.00031 0.00000 -0.01064 -0.01108 1.70801 A7 2.03260 0.00006 0.00000 -0.01524 -0.01490 2.01770 A8 1.71082 -0.00161 0.00000 0.02394 0.02372 1.73455 A9 1.69752 0.00093 0.00000 0.00117 0.00170 1.69922 A10 2.09007 -0.00041 0.00000 -0.01130 -0.01189 2.07818 A11 2.07092 0.00059 0.00000 0.01413 0.01403 2.08495 A12 1.73900 0.00004 0.00000 -0.02126 -0.02097 1.71802 A13 2.05402 -0.00004 0.00000 0.00714 0.00754 2.06156 A14 1.60444 -0.00131 0.00000 -0.01170 -0.01276 1.59168 A15 1.71357 0.00087 0.00000 0.00711 0.00750 1.72107 A16 2.07989 -0.00153 0.00000 -0.00061 -0.00049 2.07941 A17 2.00520 0.00989 0.00000 0.10935 0.10939 2.11459 A18 2.16740 -0.00848 0.00000 -0.10687 -0.10691 2.06049 A19 1.93068 -0.00065 0.00000 -0.01275 -0.01223 1.91845 A20 1.85767 0.00019 0.00000 0.00384 0.00387 1.86153 A21 1.97204 0.00095 0.00000 0.00993 0.00902 1.98105 A22 1.84584 0.00027 0.00000 -0.00093 -0.00106 1.84478 A23 1.94284 0.00003 0.00000 0.00059 0.00061 1.94346 A24 1.90831 -0.00085 0.00000 -0.00110 -0.00061 1.90770 A25 1.95631 0.00140 0.00000 0.00334 0.00260 1.95890 A26 1.93839 -0.00102 0.00000 0.00075 0.00076 1.93915 A27 1.87119 0.00000 0.00000 -0.00132 -0.00089 1.87030 A28 1.93981 -0.00009 0.00000 0.00401 0.00430 1.94411 A29 1.91143 -0.00079 0.00000 -0.00824 -0.00809 1.90334 A30 1.84170 0.00044 0.00000 0.00085 0.00074 1.84244 A31 1.90551 0.00036 0.00000 0.00157 0.00125 1.90676 A32 1.88049 0.00056 0.00000 -0.00609 -0.00830 1.87219 A33 1.59731 -0.00111 0.00000 0.00135 0.00254 1.59985 A34 1.75299 0.00068 0.00000 0.05135 0.05201 1.80500 A35 2.19869 0.00005 0.00000 -0.00479 -0.00507 2.19362 A36 1.86368 -0.00016 0.00000 -0.00759 -0.00720 1.85648 A37 2.07473 0.00012 0.00000 -0.01166 -0.01251 2.06222 A38 1.83457 0.00036 0.00000 -0.00963 -0.01148 1.82309 A39 1.56918 -0.00012 0.00000 0.01378 0.01431 1.58349 A40 1.65830 -0.00050 0.00000 -0.06633 -0.06529 1.59302 A41 2.21333 -0.00037 0.00000 0.01455 0.01417 2.22750 A42 1.88516 0.00055 0.00000 0.00899 0.00830 1.89346 A43 2.11788 -0.00010 0.00000 -0.00242 -0.00304 2.11484 A44 1.88039 -0.00005 0.00000 0.00631 0.00591 1.88630 A45 2.12757 0.00051 0.00000 0.00283 0.00293 2.13049 A46 2.27518 -0.00047 0.00000 -0.00935 -0.00922 2.26595 A47 1.87171 -0.00052 0.00000 -0.00005 -0.00029 1.87142 A48 2.12072 0.00033 0.00000 -0.00520 -0.00518 2.11554 A49 2.29075 0.00019 0.00000 0.00518 0.00518 2.29593 D1 -0.66777 0.00161 0.00000 0.02480 0.02454 -0.64323 D2 2.95105 0.00120 0.00000 0.04409 0.04361 2.99467 D3 1.15021 -0.00021 0.00000 0.04915 0.04827 1.19847 D4 2.78817 -0.00021 0.00000 -0.01711 -0.01615 2.77202 D5 0.12381 -0.00062 0.00000 0.00218 0.00291 0.12673 D6 -1.67704 -0.00203 0.00000 0.00724 0.00757 -1.66947 D7 0.05809 -0.00038 0.00000 0.00460 0.00445 0.06254 D8 -2.83100 0.00131 0.00000 0.01284 0.01197 -2.81903 D9 2.91599 -0.00214 0.00000 0.00280 0.00412 2.92011 D10 0.02690 -0.00045 0.00000 0.01105 0.01163 0.03853 D11 2.78447 -0.00072 0.00000 -0.06274 -0.06289 2.72158 D12 -1.50157 -0.00061 0.00000 -0.06804 -0.06808 -1.56965 D13 0.59305 -0.00098 0.00000 -0.06104 -0.06089 0.53216 D14 -0.82336 -0.00020 0.00000 -0.07774 -0.07766 -0.90102 D15 1.17378 -0.00010 0.00000 -0.08305 -0.08285 1.09093 D16 -3.01479 -0.00046 0.00000 -0.07605 -0.07566 -3.09044 D17 0.96179 0.00000 0.00000 -0.06733 -0.06699 0.89479 D18 2.95893 0.00011 0.00000 -0.07263 -0.07218 2.88675 D19 -1.22964 -0.00026 0.00000 -0.06563 -0.06499 -1.29463 D20 -1.18303 0.00043 0.00000 -0.10145 -0.10153 -1.28457 D21 2.85360 0.00069 0.00000 -0.09504 -0.09472 2.75888 D22 0.76375 0.00072 0.00000 -0.09036 -0.09036 0.67339 D23 0.93193 -0.00029 0.00000 -0.08883 -0.08957 0.84236 D24 -1.31462 -0.00003 0.00000 -0.08243 -0.08276 -1.39738 D25 2.87871 0.00000 0.00000 -0.07775 -0.07839 2.80032 D26 2.99379 -0.00037 0.00000 -0.09906 -0.09924 2.89455 D27 0.74724 -0.00011 0.00000 -0.09266 -0.09243 0.65481 D28 -1.34262 -0.00008 0.00000 -0.08797 -0.08806 -1.43068 D29 0.59800 -0.00083 0.00000 0.00645 0.00656 0.60456 D30 -2.82109 0.00024 0.00000 0.03248 0.03209 -2.78901 D31 -2.94056 -0.00044 0.00000 0.03585 0.03622 -2.90434 D32 -0.07647 0.00063 0.00000 0.06187 0.06175 -0.01472 D33 -1.10958 0.00080 0.00000 0.03583 0.03655 -1.07303 D34 1.75451 0.00187 0.00000 0.06185 0.06208 1.81659 D35 -0.60402 0.00048 0.00000 -0.04909 -0.04912 -0.65314 D36 -2.78548 0.00033 0.00000 -0.05746 -0.05735 -2.84283 D37 1.49402 0.00034 0.00000 -0.05811 -0.05812 1.43590 D38 2.93077 -0.00004 0.00000 -0.07983 -0.07991 2.85085 D39 0.74931 -0.00019 0.00000 -0.08820 -0.08815 0.66116 D40 -1.25438 -0.00018 0.00000 -0.08885 -0.08891 -1.34329 D41 1.18058 -0.00032 0.00000 -0.08253 -0.08246 1.09812 D42 -1.00088 -0.00047 0.00000 -0.09090 -0.09069 -1.09157 D43 -3.00457 -0.00045 0.00000 -0.09155 -0.09146 -3.09602 D44 0.79051 0.00062 0.00000 -0.07945 -0.07872 0.71179 D45 3.03038 0.00026 0.00000 -0.06138 -0.06134 2.96904 D46 -1.13275 0.00013 0.00000 -0.06584 -0.06603 -1.19878 D47 -1.31471 0.00131 0.00000 -0.06237 -0.06145 -1.37616 D48 0.92515 0.00096 0.00000 -0.04430 -0.04407 0.88109 D49 3.04521 0.00082 0.00000 -0.04876 -0.04875 2.99646 D50 2.90326 0.00149 0.00000 -0.06833 -0.06761 2.83565 D51 -1.14006 0.00114 0.00000 -0.05026 -0.05023 -1.19029 D52 0.97999 0.00100 0.00000 -0.05472 -0.05491 0.92508 D53 0.02319 0.00024 0.00000 0.07238 0.07275 0.09594 D54 2.20387 -0.00012 0.00000 0.07896 0.07905 2.28291 D55 -2.05127 -0.00011 0.00000 0.07736 0.07755 -1.97372 D56 -2.16167 0.00034 0.00000 0.08124 0.08160 -2.08006 D57 0.01901 -0.00002 0.00000 0.08781 0.08790 0.10691 D58 2.04705 -0.00001 0.00000 0.08621 0.08641 2.13346 D59 2.08853 0.00051 0.00000 0.08270 0.08292 2.17144 D60 -2.01398 0.00015 0.00000 0.08928 0.08922 -1.92476 D61 0.01406 0.00016 0.00000 0.08767 0.08772 0.10178 D62 -0.12596 -0.00048 0.00000 0.01898 0.01936 -0.10661 D63 3.02588 0.00018 0.00000 0.03738 0.03814 3.06402 D64 0.18163 -0.00056 0.00000 -0.04201 -0.04232 0.13931 D65 -2.95631 0.00032 0.00000 -0.02240 -0.02292 -2.97922 D66 0.20731 -0.00048 0.00000 0.08882 0.08835 0.29565 D67 -1.56490 -0.00045 0.00000 0.07227 0.07279 -1.49211 D68 1.96215 -0.00071 0.00000 0.01496 0.01491 1.97706 D69 2.04804 -0.00147 0.00000 0.08296 0.08216 2.13021 D70 0.27584 -0.00145 0.00000 0.06641 0.06661 0.34245 D71 -2.48030 -0.00171 0.00000 0.00910 0.00873 -2.47157 D72 -1.66314 -0.00141 0.00000 0.03664 0.03620 -1.62694 D73 2.84784 -0.00138 0.00000 0.02009 0.02064 2.86848 D74 0.09169 -0.00164 0.00000 -0.03723 -0.03723 0.05446 D75 -1.94195 0.00055 0.00000 0.00145 0.00290 -1.93904 D76 1.18823 -0.00018 0.00000 -0.01893 -0.01771 1.17052 D77 0.01782 0.00139 0.00000 0.01296 0.01256 0.03038 D78 -3.13519 0.00066 0.00000 -0.00743 -0.00806 3.13994 D79 2.63768 0.00143 0.00000 -0.02693 -0.02661 2.61107 D80 -0.51533 0.00070 0.00000 -0.04731 -0.04722 -0.56255 D81 1.70990 0.00177 0.00000 0.01674 0.01552 1.72542 D82 -1.43584 0.00077 0.00000 -0.00553 -0.00669 -1.44252 D83 -0.16951 0.00147 0.00000 0.04977 0.05001 -0.11950 D84 2.96794 0.00047 0.00000 0.02750 0.02780 2.99574 D85 -2.95093 0.00131 0.00000 -0.00808 -0.00775 -2.95868 D86 0.18652 0.00031 0.00000 -0.03035 -0.02996 0.15656 Item Value Threshold Converged? Maximum Force 0.010351 0.000015 NO RMS Force 0.001751 0.000010 NO Maximum Displacement 0.271682 0.000060 NO RMS Displacement 0.066884 0.000040 NO Predicted change in Energy=-4.025463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895032 0.998773 0.606084 2 6 0 0.458721 0.938540 0.286795 3 6 0 -0.723873 3.401615 0.403240 4 6 0 -1.486668 2.283287 0.701435 5 1 0 -1.371901 0.111390 1.016058 6 1 0 -2.429307 2.431336 1.223460 7 6 0 1.039268 1.931252 -0.698097 8 1 0 2.115406 2.042167 -0.525741 9 1 0 0.943013 1.479734 -1.693472 10 6 0 0.318819 3.309930 -0.686974 11 1 0 1.035049 4.133784 -0.617282 12 1 0 -0.200606 3.451032 -1.645132 13 1 0 -1.088035 4.386849 0.682149 14 1 0 0.968106 -0.020259 0.342951 15 8 0 -0.428781 2.207907 3.708038 16 6 0 1.237132 1.775694 2.133796 17 6 0 0.968599 3.143330 2.113706 18 1 0 2.205878 1.319386 1.969356 19 1 0 1.562067 3.925018 1.663907 20 6 0 0.349926 1.187885 3.181759 21 8 0 0.237893 0.047199 3.544593 22 6 0 -0.005768 3.441615 3.168977 23 8 0 -0.420493 4.483867 3.599074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392200 0.000000 3 C 2.417455 2.734744 0.000000 4 C 1.417428 2.401002 1.386157 0.000000 5 H 1.087626 2.137096 3.408968 2.197566 0.000000 6 H 2.188010 3.383265 2.126665 1.087656 2.557982 7 C 2.512354 1.514108 2.546287 2.909119 3.473321 8 H 3.381188 2.150072 3.282165 3.813009 4.273915 9 H 2.982899 2.109239 3.296716 3.504944 3.817426 10 C 2.913225 2.567351 1.511350 2.498292 3.998689 11 H 3.879449 3.370325 2.161329 3.394467 4.963956 12 H 3.400555 3.237232 2.114729 2.919583 4.427987 13 H 3.394421 3.799946 1.086780 2.141086 4.297862 14 H 2.139848 1.087163 3.817807 3.385374 2.438450 15 O 3.361773 3.755510 3.526146 3.188176 3.540002 16 C 2.735624 2.172133 3.079609 3.119038 3.290335 17 C 3.216391 2.908380 2.420097 2.960155 3.984398 18 H 3.402491 2.455323 3.920694 4.021396 3.894680 19 H 3.964749 3.468842 2.662472 3.593942 4.855063 20 C 2.867017 2.907718 3.711309 3.274903 2.968803 21 O 3.289962 3.384745 4.695232 4.007212 2.998174 22 C 3.650574 3.845531 2.857723 3.102185 4.194256 23 O 4.618340 4.930878 3.387723 3.791516 5.166789 6 7 8 9 10 6 H 0.000000 7 C 3.996683 0.000000 8 H 4.885240 1.095482 0.000000 9 H 4.559230 1.097226 1.747693 0.000000 10 C 3.460330 1.555611 2.204754 2.179971 0.000000 11 H 4.276496 2.204018 2.355931 2.865421 1.093881 12 H 3.773024 2.178049 2.932891 2.279521 1.098990 13 H 2.432295 3.529937 4.149526 4.268495 2.239082 14 H 4.281125 2.212971 2.514861 2.529353 3.545770 15 O 3.197679 4.652497 4.942190 5.620353 4.592329 16 C 3.834234 2.843056 2.813452 3.849946 3.339749 17 C 3.584025 3.062738 3.081300 4.154854 2.879892 18 H 4.824700 2.975007 2.599251 3.877737 3.818291 19 H 4.284407 3.134883 2.940387 4.199362 2.729586 20 C 3.620116 4.010121 4.194314 4.919838 4.412611 21 O 4.264472 4.710868 4.906381 5.476009 5.343980 22 C 3.267911 4.281070 4.484281 5.328468 3.871829 23 O 3.727165 5.206960 5.422802 6.236586 4.504988 11 12 13 14 15 11 H 0.000000 12 H 1.746273 0.000000 13 H 2.502009 2.660737 0.000000 14 H 4.264106 4.167521 4.874974 0.000000 15 O 4.955824 5.500350 3.786608 4.270812 0.000000 16 C 3.629030 4.376546 3.785738 2.550481 2.332447 17 C 2.905806 3.948492 2.797398 3.625448 2.317235 18 H 3.997796 4.837314 4.681462 2.443752 3.279315 19 H 2.350565 3.779077 2.863595 4.202729 3.330227 20 C 4.855968 5.359459 4.306872 3.146521 1.387011 21 O 5.887006 6.221866 5.365093 3.284551 2.267119 22 C 3.987249 4.818060 2.872122 4.573776 1.411227 23 O 4.474240 5.349467 2.993907 5.728674 2.278582 16 17 18 19 20 16 C 0.000000 17 C 1.393895 0.000000 18 H 1.083386 2.208726 0.000000 19 H 2.223955 1.079611 2.701317 0.000000 20 C 1.493613 2.312414 2.220759 3.356346 0.000000 21 O 2.444692 3.488179 2.823614 4.508647 1.202233 22 C 2.322002 1.466956 3.291553 2.226436 2.281661 23 O 3.496994 2.435761 4.423545 2.826256 3.410454 21 22 23 21 O 0.000000 22 C 3.423816 0.000000 23 O 4.485584 1.201362 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 -0.999170 -1.065000 1.218890 2 6 0 -1.398146 -1.346620 -0.084847 3 6 0 -1.212943 1.277676 0.661879 4 6 0 -0.869509 0.299091 1.581584 5 1 0 -0.561219 -1.864494 1.812134 6 1 0 -0.292574 0.596989 2.454165 7 6 0 -2.416201 -0.455105 -0.764030 8 1 0 -2.308017 -0.526410 -1.851823 9 1 0 -3.403903 -0.874922 -0.535766 10 6 0 -2.363027 1.024058 -0.285309 11 1 0 -2.336320 1.716570 -1.131648 12 1 0 -3.288763 1.258630 0.258536 13 1 0 -0.913395 2.307096 0.839801 14 1 0 -1.371843 -2.377292 -0.429732 15 8 0 2.069105 0.020443 0.376854 16 6 0 0.399048 -0.668075 -1.098668 17 6 0 0.394271 0.725305 -1.061089 18 1 0 0.177666 -1.277633 -1.966513 19 1 0 -0.090299 1.401558 -1.749154 20 6 0 1.498057 -1.109920 -0.188815 21 8 0 1.867435 -2.219433 0.090302 22 6 0 1.505324 1.171595 -0.213536 23 8 0 1.958765 2.264226 -0.004200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214981 0.8520382 0.6501471 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8548865327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.007107 -0.000705 -0.015465 Ang= -1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679526724 A.U. after 14 cycles NFock= 14 Conv=0.88D-09 -V/T= 2.0092 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 -0.003769005 0.007122135 -0.000541670 2 6 0.000182894 -0.002751231 -0.000563459 3 6 0.001184440 -0.003985160 -0.002514374 4 6 0.000909489 -0.002560880 0.003270470 5 1 -0.002952753 0.003459061 0.000449844 6 1 -0.000217603 -0.004325548 -0.000072712 7 6 0.003281784 -0.000007844 0.001009614 8 1 0.000634414 0.000561331 0.000087428 9 1 0.000320290 0.000016081 -0.000065983 10 6 -0.000018402 0.000435567 -0.000049100 11 1 0.000573856 0.000109246 0.000349823 12 1 -0.000272814 0.000238567 0.000397103 13 1 -0.000237304 0.000206101 -0.001376630 14 1 -0.001025943 -0.001007271 -0.000660822 15 8 0.000003183 -0.000378668 -0.000375164 16 6 0.001825480 0.004893789 0.001484788 17 6 -0.002274180 -0.001162240 0.000682798 18 1 -0.000644687 -0.000589460 -0.004346208 19 1 0.001580878 0.000725019 0.001829514 20 6 -0.000604615 -0.001427534 0.000324434 21 8 0.001663237 -0.000018759 0.000972349 22 6 0.001278447 -0.000629291 0.000018508 23 8 -0.001421086 0.001076989 -0.000310549 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122135 RMS 0.001891463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008388292 RMS 0.001258225 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03488 -0.00286 0.00325 0.00601 0.00782 Eigenvalues --- 0.01152 0.01230 0.01648 0.01997 0.02127 Eigenvalues --- 0.02261 0.02359 0.02651 0.02914 0.03282 Eigenvalues --- 0.03491 0.03592 0.03704 0.03859 0.03984 Eigenvalues --- 0.04044 0.04323 0.04353 0.04584 0.05371 Eigenvalues --- 0.05867 0.06080 0.06870 0.07241 0.07439 Eigenvalues --- 0.09308 0.09910 0.10190 0.10493 0.11232 Eigenvalues --- 0.11502 0.13291 0.15270 0.17546 0.19606 Eigenvalues --- 0.21127 0.21646 0.22359 0.22909 0.23695 Eigenvalues --- 0.24588 0.25184 0.26190 0.27599 0.28479 Eigenvalues --- 0.28578 0.28891 0.29046 0.29275 0.29402 Eigenvalues --- 0.29559 0.29637 0.29797 0.29903 0.30162 Eigenvalues --- 0.32374 0.75164 0.76055 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.61909 -0.60086 0.14351 -0.14137 -0.11413 D13 D29 D73 R2 D71 1 0.10504 0.09739 -0.09698 -0.09418 0.09248 RFO step: Lambda0=2.068438926D-05 Lambda=-4.07215883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08545329 RMS(Int)= 0.00426102 Iteration 2 RMS(Cart)= 0.00518170 RMS(Int)= 0.00101418 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00101413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63088 0.00393 0.00000 0.02102 0.02108 2.65196 R2 2.67855 -0.00839 0.00000 -0.05658 -0.05703 2.62152 R3 2.05532 -0.00136 0.00000 -0.00774 -0.00774 2.04757 R4 2.86125 0.00079 0.00000 0.03033 0.02993 2.89118 R5 2.05444 0.00037 0.00000 0.00090 0.00090 2.05534 R6 4.10474 0.00042 0.00000 -0.11289 -0.11227 3.99247 R7 2.61946 0.00089 0.00000 0.00083 0.00054 2.62000 R8 2.85604 -0.00009 0.00000 -0.00945 -0.00909 2.84694 R9 2.05372 -0.00009 0.00000 -0.00103 -0.00103 2.05268 R10 4.57332 0.00066 0.00000 0.04923 0.04900 4.62232 R11 2.05537 -0.00043 0.00000 -0.00115 -0.00115 2.05423 R12 2.07016 0.00069 0.00000 0.00245 0.00245 2.07261 R13 2.07346 0.00003 0.00000 -0.00088 -0.00088 2.07258 R14 2.93968 -0.00024 0.00000 0.01249 0.01217 2.95185 R15 2.06714 0.00048 0.00000 0.00096 0.00096 2.06810 R16 2.07679 -0.00019 0.00000 0.00087 0.00087 2.07766 R17 2.62107 -0.00044 0.00000 -0.01486 -0.01440 2.60667 R18 2.66683 0.00008 0.00000 0.00981 0.00991 2.67674 R19 2.63408 -0.00106 0.00000 -0.01214 -0.01196 2.62212 R20 2.04730 0.00033 0.00000 0.00130 0.00130 2.04860 R21 2.82252 0.00063 0.00000 0.00847 0.00868 2.83120 R22 2.04017 0.00063 0.00000 0.00243 0.00243 2.04260 R23 2.77215 0.00006 0.00000 -0.00465 -0.00506 2.76708 R24 2.27189 0.00016 0.00000 0.00063 0.00063 2.27252 R25 2.27025 0.00131 0.00000 0.00043 0.00043 2.27067 A1 2.04937 0.00141 0.00000 0.02862 0.02667 2.07604 A2 2.06859 0.00367 0.00000 0.04818 0.04802 2.11661 A3 2.13059 -0.00503 0.00000 -0.08726 -0.08597 2.04462 A4 2.08708 -0.00002 0.00000 -0.03179 -0.03094 2.05614 A5 2.07364 0.00073 0.00000 0.02872 0.02617 2.09980 A6 1.70801 0.00069 0.00000 0.05851 0.05659 1.76459 A7 2.01770 -0.00051 0.00000 -0.00950 -0.00792 2.00978 A8 1.73455 -0.00168 0.00000 -0.07139 -0.07174 1.66281 A9 1.69922 0.00058 0.00000 0.03871 0.03750 1.73672 A10 2.07818 0.00117 0.00000 -0.01359 -0.01442 2.06376 A11 2.08495 -0.00039 0.00000 0.00631 0.00641 2.09136 A12 1.71802 0.00135 0.00000 0.01755 0.01736 1.73538 A13 2.06156 -0.00080 0.00000 0.00682 0.00752 2.06908 A14 1.59168 -0.00120 0.00000 -0.01781 -0.01820 1.57348 A15 1.72107 -0.00010 0.00000 0.00044 0.00105 1.72211 A16 2.07941 -0.00032 0.00000 -0.00103 -0.00361 2.07580 A17 2.11459 -0.00400 0.00000 -0.06033 -0.06100 2.05359 A18 2.06049 0.00453 0.00000 0.07770 0.07848 2.13897 A19 1.91845 0.00068 0.00000 -0.01199 -0.01090 1.90755 A20 1.86153 0.00054 0.00000 0.01897 0.02025 1.88179 A21 1.98105 -0.00146 0.00000 0.00043 -0.00384 1.97721 A22 1.84478 -0.00025 0.00000 -0.00217 -0.00266 1.84212 A23 1.94346 0.00086 0.00000 -0.01381 -0.01270 1.93076 A24 1.90770 -0.00032 0.00000 0.01017 0.01123 1.91893 A25 1.95890 0.00010 0.00000 -0.00616 -0.00934 1.94956 A26 1.93915 0.00005 0.00000 0.01529 0.01642 1.95557 A27 1.87030 -0.00037 0.00000 -0.01422 -0.01362 1.85668 A28 1.94411 0.00016 0.00000 0.00985 0.01118 1.95529 A29 1.90334 -0.00011 0.00000 -0.00893 -0.00870 1.89464 A30 1.84244 0.00014 0.00000 0.00314 0.00279 1.84523 A31 1.90676 -0.00016 0.00000 -0.00172 -0.00222 1.90454 A32 1.87219 0.00058 0.00000 0.03502 0.03370 1.90589 A33 1.59985 -0.00118 0.00000 -0.09770 -0.09663 1.50322 A34 1.80500 0.00019 0.00000 0.07429 0.07377 1.87876 A35 2.19362 0.00081 0.00000 0.01894 0.01878 2.21240 A36 1.85648 -0.00016 0.00000 -0.00045 -0.00272 1.85376 A37 2.06222 -0.00035 0.00000 -0.01799 -0.01573 2.04649 A38 1.82309 -0.00109 0.00000 -0.03089 -0.03103 1.79206 A39 1.58349 0.00048 0.00000 0.02529 0.02520 1.60869 A40 1.59302 0.00051 0.00000 -0.01705 -0.01681 1.57621 A41 2.22750 0.00013 0.00000 -0.00406 -0.00435 2.22315 A42 1.89346 0.00030 0.00000 0.00515 0.00479 1.89826 A43 2.11484 -0.00041 0.00000 0.00525 0.00570 2.12055 A44 1.88630 0.00010 0.00000 0.00148 0.00125 1.88755 A45 2.13049 0.00056 0.00000 0.00840 0.00842 2.13891 A46 2.26595 -0.00065 0.00000 -0.00928 -0.00927 2.25668 A47 1.87142 -0.00003 0.00000 0.00134 0.00018 1.87161 A48 2.11554 -0.00008 0.00000 -0.00723 -0.00670 2.10884 A49 2.29593 0.00011 0.00000 0.00622 0.00675 2.30268 D1 -0.64323 0.00037 0.00000 -0.03692 -0.03641 -0.67964 D2 2.99467 0.00008 0.00000 -0.00669 -0.00691 2.98775 D3 1.19847 -0.00120 0.00000 -0.09462 -0.09639 1.10209 D4 2.77202 0.00099 0.00000 0.01765 0.01994 2.79196 D5 0.12673 0.00071 0.00000 0.04788 0.04944 0.17617 D6 -1.66947 -0.00058 0.00000 -0.04005 -0.04003 -1.70950 D7 0.06254 0.00045 0.00000 0.10719 0.10663 0.16917 D8 -2.81903 -0.00118 0.00000 0.02284 0.02595 -2.79308 D9 2.92011 0.00130 0.00000 0.07404 0.07414 2.99425 D10 0.03853 -0.00032 0.00000 -0.01031 -0.00654 0.03200 D11 2.72158 -0.00090 0.00000 -0.13178 -0.13221 2.58937 D12 -1.56965 -0.00057 0.00000 -0.13013 -0.13005 -1.69970 D13 0.53216 -0.00148 0.00000 -0.10429 -0.10431 0.42785 D14 -0.90102 -0.00029 0.00000 -0.15030 -0.15036 -1.05138 D15 1.09093 0.00004 0.00000 -0.14864 -0.14820 0.94273 D16 -3.09044 -0.00087 0.00000 -0.12281 -0.12246 3.07028 D17 0.89479 -0.00066 0.00000 -0.14648 -0.14683 0.74796 D18 2.88675 -0.00033 0.00000 -0.14483 -0.14468 2.74208 D19 -1.29463 -0.00124 0.00000 -0.11899 -0.11893 -1.41356 D20 -1.28457 0.00213 0.00000 0.01324 0.01311 -1.27145 D21 2.75888 0.00159 0.00000 0.02375 0.02396 2.78284 D22 0.67339 0.00227 0.00000 0.05837 0.06050 0.73390 D23 0.84236 0.00186 0.00000 -0.02260 -0.02456 0.81780 D24 -1.39738 0.00131 0.00000 -0.01209 -0.01371 -1.41109 D25 2.80032 0.00199 0.00000 0.02253 0.02283 2.82315 D26 2.89455 0.00108 0.00000 -0.03921 -0.04117 2.85337 D27 0.65481 0.00054 0.00000 -0.02870 -0.03032 0.62449 D28 -1.43068 0.00121 0.00000 0.00592 0.00622 -1.42446 D29 0.60456 -0.00071 0.00000 -0.02762 -0.02758 0.57698 D30 -2.78901 -0.00038 0.00000 0.03395 0.03583 -2.75317 D31 -2.90434 -0.00094 0.00000 -0.02756 -0.02751 -2.93185 D32 -0.01472 -0.00061 0.00000 0.03401 0.03590 0.02118 D33 -1.07303 -0.00033 0.00000 -0.01417 -0.01322 -1.08626 D34 1.81659 0.00000 0.00000 0.04741 0.05019 1.86678 D35 -0.65314 0.00025 0.00000 -0.10261 -0.10194 -0.75508 D36 -2.84283 -0.00007 0.00000 -0.12282 -0.12244 -2.96527 D37 1.43590 -0.00006 0.00000 -0.12643 -0.12640 1.30950 D38 2.85085 0.00040 0.00000 -0.10264 -0.10185 2.74900 D39 0.66116 0.00008 0.00000 -0.12285 -0.12235 0.53881 D40 -1.34329 0.00009 0.00000 -0.12646 -0.12631 -1.46960 D41 1.09812 0.00126 0.00000 -0.09422 -0.09385 1.00427 D42 -1.09157 0.00094 0.00000 -0.11443 -0.11436 -1.20593 D43 -3.09602 0.00095 0.00000 -0.11803 -0.11832 3.06884 D44 0.71179 0.00042 0.00000 -0.04694 -0.04649 0.66530 D45 2.96904 0.00047 0.00000 -0.04958 -0.04984 2.91920 D46 -1.19878 0.00009 0.00000 -0.04396 -0.04397 -1.24275 D47 -1.37616 -0.00070 0.00000 -0.03178 -0.03018 -1.40634 D48 0.88109 -0.00065 0.00000 -0.03442 -0.03353 0.84755 D49 2.99646 -0.00103 0.00000 -0.02880 -0.02766 2.96879 D50 2.83565 0.00034 0.00000 -0.03549 -0.03465 2.80100 D51 -1.19029 0.00039 0.00000 -0.03813 -0.03800 -1.22829 D52 0.92508 0.00001 0.00000 -0.03251 -0.03213 0.89295 D53 0.09594 0.00006 0.00000 0.14745 0.14699 0.24293 D54 2.28291 0.00032 0.00000 0.17066 0.17036 2.45328 D55 -1.97372 0.00052 0.00000 0.17476 0.17489 -1.79883 D56 -2.08006 -0.00041 0.00000 0.17421 0.17421 -1.90585 D57 0.10691 -0.00015 0.00000 0.19742 0.19759 0.30450 D58 2.13346 0.00006 0.00000 0.20153 0.20212 2.33557 D59 2.17144 -0.00041 0.00000 0.17874 0.17814 2.34959 D60 -1.92476 -0.00015 0.00000 0.20195 0.20151 -1.72325 D61 0.10178 0.00005 0.00000 0.20605 0.20604 0.30783 D62 -0.10661 -0.00019 0.00000 -0.02459 -0.02460 -0.13121 D63 3.06402 -0.00044 0.00000 -0.04409 -0.04446 3.01955 D64 0.13931 -0.00029 0.00000 -0.03042 -0.03031 0.10900 D65 -2.97922 -0.00050 0.00000 -0.04323 -0.04299 -3.02221 D66 0.29565 -0.00061 0.00000 0.03722 0.03709 0.33274 D67 -1.49211 -0.00038 0.00000 0.03136 0.03151 -1.46060 D68 1.97706 -0.00036 0.00000 0.00880 0.00884 1.98590 D69 2.13021 -0.00129 0.00000 -0.05444 -0.05494 2.07526 D70 0.34245 -0.00107 0.00000 -0.06030 -0.06052 0.28193 D71 -2.47157 -0.00105 0.00000 -0.08286 -0.08319 -2.55476 D72 -1.62694 -0.00101 0.00000 -0.06155 -0.06172 -1.68867 D73 2.86848 -0.00078 0.00000 -0.06742 -0.06730 2.80118 D74 0.05446 -0.00076 0.00000 -0.08997 -0.08997 -0.03551 D75 -1.93904 -0.00005 0.00000 0.00306 0.00274 -1.93630 D76 1.17052 0.00025 0.00000 0.02500 0.02479 1.19531 D77 0.03038 0.00062 0.00000 0.07292 0.07299 0.10336 D78 3.13994 0.00092 0.00000 0.09485 0.09503 -3.04822 D79 2.61107 0.00135 0.00000 0.08119 0.08077 2.69184 D80 -0.56255 0.00165 0.00000 0.10313 0.10281 -0.45974 D81 1.72542 -0.00028 0.00000 0.03937 0.03939 1.76481 D82 -1.44252 -0.00004 0.00000 0.05374 0.05376 -1.38876 D83 -0.11950 0.00066 0.00000 0.07757 0.07771 -0.04179 D84 2.99574 0.00090 0.00000 0.09194 0.09209 3.08783 D85 -2.95868 0.00057 0.00000 0.05883 0.05887 -2.89981 D86 0.15656 0.00081 0.00000 0.07320 0.07324 0.22980 Item Value Threshold Converged? Maximum Force 0.008388 0.000015 NO RMS Force 0.001258 0.000010 NO Maximum Displacement 0.448279 0.000060 NO RMS Displacement 0.085602 0.000040 NO Predicted change in Energy=-3.425222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944166 1.025347 0.530527 2 6 0 0.436802 0.929360 0.300056 3 6 0 -0.747440 3.403344 0.411414 4 6 0 -1.513127 2.280840 0.686986 5 1 0 -1.515586 0.175878 0.885375 6 1 0 -2.479502 2.338925 1.181377 7 6 0 1.081768 1.971733 -0.615486 8 1 0 2.112896 2.152824 -0.288522 9 1 0 1.163826 1.533447 -1.617513 10 6 0 0.282819 3.312251 -0.683997 11 1 0 0.944247 4.184011 -0.699348 12 1 0 -0.270737 3.341483 -1.633474 13 1 0 -1.101615 4.385669 0.710582 14 1 0 0.929970 -0.039908 0.316430 15 8 0 -0.353769 2.234835 3.753281 16 6 0 1.205853 1.742480 2.091981 17 6 0 1.005423 3.115496 2.092975 18 1 0 2.124462 1.221085 1.848019 19 1 0 1.627938 3.869824 1.632752 20 6 0 0.388792 1.199652 3.224398 21 8 0 0.327332 0.076319 3.649265 22 6 0 0.053902 3.451786 3.153930 23 8 0 -0.370675 4.504649 3.547668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403354 0.000000 3 C 2.389092 2.745073 0.000000 4 C 1.387249 2.403838 1.386446 0.000000 5 H 1.083529 2.173052 3.351302 2.114292 0.000000 6 H 2.122817 3.356849 2.173907 1.087050 2.386530 7 C 2.512648 1.529947 2.539692 2.919840 3.496273 8 H 3.359713 2.156984 3.199255 3.757133 4.295606 9 H 3.052191 2.137885 3.356486 3.610456 3.909820 10 C 2.865395 2.582681 1.506538 2.483712 3.941323 11 H 3.880187 3.442246 2.169110 3.403332 4.962586 12 H 3.240509 3.171354 2.100629 2.837787 4.232648 13 H 3.368824 3.805435 1.086234 2.144809 4.233706 14 H 2.166331 1.087641 3.831280 3.389972 2.520121 15 O 3.492502 3.775452 3.562087 3.278474 3.716720 16 C 2.752272 2.112723 3.065637 3.107522 3.363982 17 C 3.257432 2.883935 2.446024 3.002757 4.056494 18 H 3.345232 2.308569 3.882514 3.962718 3.907569 19 H 3.990197 3.441107 2.711401 3.644947 4.907704 20 C 3.010664 2.937200 3.749688 3.350332 3.185247 21 O 3.499127 3.457870 4.765282 4.125809 3.323454 22 C 3.710254 3.828034 2.857602 3.148413 4.282664 23 O 4.640859 4.897111 3.345282 3.799213 5.209307 6 7 8 9 10 6 H 0.000000 7 C 4.005770 0.000000 8 H 4.825490 1.096778 0.000000 9 H 4.664378 1.096762 1.746590 0.000000 10 C 3.472377 1.562051 2.202238 2.193575 0.000000 11 H 4.320131 2.218134 2.379125 2.813669 1.094389 12 H 3.715798 2.177565 2.983875 2.308077 1.099448 13 H 2.511849 3.514642 4.039416 4.322895 2.239136 14 H 4.246349 2.222208 2.563855 2.504050 3.557615 15 O 3.338303 4.606095 4.735751 5.624986 4.610369 16 C 3.842758 2.719987 2.580291 3.715616 3.319973 17 C 3.684939 2.941052 2.797278 4.036793 2.876185 18 H 4.784398 2.778406 2.330897 3.609751 3.765067 19 H 4.406638 2.992595 2.621940 4.029675 2.736341 20 C 3.701215 3.977566 4.027615 4.914896 4.444081 21 O 4.369002 4.727565 4.796487 5.528282 5.408364 22 C 3.398170 4.177985 4.216305 5.261047 3.847278 23 O 3.838860 5.084988 5.139606 6.153196 4.444755 11 12 13 14 15 11 H 0.000000 12 H 1.748895 0.000000 13 H 2.492813 2.697273 0.000000 14 H 4.344364 4.083825 4.885532 0.000000 15 O 5.030908 5.499882 3.800445 4.316757 0.000000 16 C 3.717664 4.314643 3.770825 2.530929 2.331256 17 C 2.990407 3.945387 2.822049 3.621931 2.319393 18 H 4.081778 4.727987 4.660035 2.315747 3.286235 19 H 2.450477 3.814754 2.926936 4.184002 3.331215 20 C 4.960918 5.349892 4.323343 3.207127 1.379390 21 O 6.013664 6.239096 5.408165 3.388875 2.265813 22 C 4.022016 4.799666 2.859599 4.583757 1.416470 23 O 4.457462 5.311043 2.932147 5.725869 2.279170 16 17 18 19 20 16 C 0.000000 17 C 1.387568 0.000000 18 H 1.084072 2.213831 0.000000 19 H 2.216898 1.080898 2.703460 0.000000 20 C 1.498206 2.308855 2.215272 3.346437 0.000000 21 O 2.443978 3.481156 2.790099 4.488717 1.202567 22 C 2.318718 1.464277 3.311895 2.228525 2.277987 23 O 3.497719 2.437113 4.460527 2.839781 3.406508 21 22 23 21 O 0.000000 22 C 3.422558 0.000000 23 O 4.484154 1.201588 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 -1.082299 -1.057129 1.260527 2 6 0 -1.342516 -1.401073 -0.074911 3 6 0 -1.270504 1.245260 0.651149 4 6 0 -0.946626 0.282418 1.594690 5 1 0 -0.691179 -1.783891 1.962579 6 1 0 -0.431388 0.521678 2.521492 7 6 0 -2.300934 -0.510157 -0.867654 8 1 0 -2.003363 -0.507003 -1.923288 9 1 0 -3.292351 -0.978535 -0.843129 10 6 0 -2.386981 0.948663 -0.315891 11 1 0 -2.441547 1.689094 -1.119927 12 1 0 -3.323612 1.053936 0.250171 13 1 0 -0.989855 2.281241 0.818131 14 1 0 -1.311453 -2.441677 -0.389778 15 8 0 2.091655 0.101222 0.376327 16 6 0 0.408086 -0.696615 -1.025032 17 6 0 0.376534 0.689870 -1.069852 18 1 0 0.156815 -1.377660 -1.830174 19 1 0 -0.118515 1.311601 -1.802464 20 6 0 1.573734 -1.060658 -0.157069 21 8 0 2.030260 -2.145528 0.089523 22 6 0 1.450068 1.213028 -0.222541 23 8 0 1.824970 2.333002 -0.001363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2160513 0.8450431 0.6498963 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1759044783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.59D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.004917 0.009236 -0.018922 Ang= 2.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678136951 A.U. after 16 cycles NFock= 16 Conv=0.34D-09 -V/T= 2.0091 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 0.006453776 -0.012764807 0.004544188 2 6 -0.003439961 0.008208550 -0.005366771 3 6 -0.001489159 0.002037316 0.003497434 4 6 -0.004087705 0.011288351 -0.001030826 5 1 0.002126601 -0.005099689 -0.000201095 6 1 0.000628936 0.004522815 0.000332266 7 6 0.003134769 -0.000356626 0.000946060 8 1 0.000326653 -0.000053730 -0.001168151 9 1 -0.001423489 0.000802073 -0.000375871 10 6 0.000178854 -0.006264597 -0.003210615 11 1 0.000982546 -0.001280529 0.001622316 12 1 0.000394650 0.000374018 -0.000409449 13 1 -0.000175491 0.000591639 -0.001069352 14 1 -0.002730593 -0.000859370 0.000358385 15 8 -0.001204780 0.002219343 -0.000257839 16 6 0.003722805 -0.008839241 0.003295767 17 6 -0.004619294 0.005057295 -0.003034102 18 1 0.001506623 0.003117940 0.001198123 19 1 -0.000704702 0.000817227 0.001027848 20 6 0.001065860 -0.004043535 -0.003377370 21 8 -0.000096939 0.000056620 0.000017315 22 6 -0.000941496 -0.000118963 0.002678978 23 8 0.000391537 0.000587899 -0.000017238 ------------------------------------------------------------------- Cartesian Forces: Max 0.012764807 RMS 0.003504453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014166960 RMS 0.001868016 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03475 -0.00169 0.00276 0.00602 0.00874 Eigenvalues --- 0.01181 0.01215 0.01653 0.01994 0.02215 Eigenvalues --- 0.02305 0.02375 0.02649 0.02957 0.03333 Eigenvalues --- 0.03516 0.03640 0.03708 0.03869 0.03993 Eigenvalues --- 0.04133 0.04326 0.04348 0.04678 0.05487 Eigenvalues --- 0.05858 0.06063 0.06872 0.07268 0.07484 Eigenvalues --- 0.09354 0.09930 0.10212 0.10564 0.11386 Eigenvalues --- 0.11508 0.13298 0.15241 0.17431 0.19604 Eigenvalues --- 0.21124 0.21635 0.22368 0.22900 0.23441 Eigenvalues --- 0.25017 0.25213 0.26191 0.27553 0.28479 Eigenvalues --- 0.28565 0.28888 0.29049 0.29268 0.29400 Eigenvalues --- 0.29553 0.29648 0.29796 0.29911 0.30185 Eigenvalues --- 0.32544 0.75164 0.76057 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.62120 -0.59552 0.14279 -0.14260 -0.11299 D13 D29 D71 D73 R2 1 0.10697 0.09902 0.09631 -0.09431 -0.09113 RFO step: Lambda0=4.884829287D-05 Lambda=-6.67116125D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05735400 RMS(Int)= 0.00174152 Iteration 2 RMS(Cart)= 0.00216000 RMS(Int)= 0.00067943 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00067943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65196 -0.00321 0.00000 -0.01505 -0.01501 2.63695 R2 2.62152 0.01417 0.00000 0.03231 0.03201 2.65353 R3 2.04757 0.00281 0.00000 0.00695 0.00695 2.05453 R4 2.89118 -0.00031 0.00000 -0.01460 -0.01515 2.87603 R5 2.05534 -0.00047 0.00000 0.00127 0.00127 2.05661 R6 3.99247 0.00168 0.00000 0.10781 0.10835 4.10082 R7 2.62000 -0.00270 0.00000 0.01153 0.01124 2.63124 R8 2.84694 0.00314 0.00000 0.01642 0.01676 2.86371 R9 2.05268 0.00030 0.00000 0.00114 0.00114 2.05382 R10 4.62232 -0.00162 0.00000 -0.19111 -0.19142 4.43090 R11 2.05423 -0.00017 0.00000 -0.00177 -0.00177 2.05246 R12 2.07261 -0.00005 0.00000 -0.00162 -0.00162 2.07099 R13 2.07258 -0.00008 0.00000 -0.00025 -0.00025 2.07233 R14 2.95185 -0.00187 0.00000 -0.01635 -0.01653 2.93532 R15 2.06810 -0.00045 0.00000 -0.00005 -0.00005 2.06805 R16 2.07766 0.00016 0.00000 -0.00027 -0.00027 2.07738 R17 2.60667 0.00419 0.00000 0.03487 0.03459 2.64126 R18 2.67674 0.00122 0.00000 -0.01507 -0.01538 2.66136 R19 2.62212 0.00495 0.00000 0.03168 0.03269 2.65481 R20 2.04860 -0.00049 0.00000 -0.00175 -0.00175 2.04685 R21 2.83120 -0.00178 0.00000 -0.02219 -0.02212 2.80908 R22 2.04260 -0.00027 0.00000 0.00062 0.00062 2.04322 R23 2.76708 0.00105 0.00000 0.01723 0.01738 2.78446 R24 2.27252 -0.00004 0.00000 -0.00238 -0.00238 2.27014 R25 2.27067 0.00037 0.00000 0.00202 0.00202 2.27269 A1 2.07604 -0.00251 0.00000 -0.02199 -0.02251 2.05353 A2 2.11661 -0.00324 0.00000 -0.01612 -0.01667 2.09995 A3 2.04462 0.00612 0.00000 0.05287 0.05282 2.09744 A4 2.05614 0.00281 0.00000 0.06133 0.06127 2.11741 A5 2.09980 -0.00250 0.00000 -0.03853 -0.03952 2.06029 A6 1.76459 -0.00154 0.00000 -0.03334 -0.03218 1.73241 A7 2.00978 -0.00034 0.00000 -0.00388 -0.00339 2.00639 A8 1.66281 0.00159 0.00000 -0.01527 -0.01628 1.64652 A9 1.73672 0.00026 0.00000 0.01412 0.01420 1.75091 A10 2.06376 -0.00053 0.00000 -0.01205 -0.01295 2.05081 A11 2.09136 -0.00067 0.00000 -0.00997 -0.01032 2.08103 A12 1.73538 -0.00108 0.00000 -0.01051 -0.01112 1.72426 A13 2.06908 0.00133 0.00000 0.00131 0.00060 2.06968 A14 1.57348 0.00073 0.00000 0.07316 0.07328 1.64676 A15 1.72211 0.00010 0.00000 -0.00363 -0.00308 1.71904 A16 2.07580 -0.00060 0.00000 -0.00987 -0.01027 2.06553 A17 2.05359 0.00507 0.00000 0.04557 0.04565 2.09925 A18 2.13897 -0.00456 0.00000 -0.03623 -0.03592 2.10305 A19 1.90755 0.00061 0.00000 0.00010 -0.00019 1.90736 A20 1.88179 0.00037 0.00000 0.02205 0.02327 1.90505 A21 1.97721 -0.00032 0.00000 -0.02763 -0.02939 1.94782 A22 1.84212 0.00004 0.00000 -0.00021 -0.00054 1.84158 A23 1.93076 0.00000 0.00000 0.00058 0.00070 1.93146 A24 1.91893 -0.00066 0.00000 0.00758 0.00848 1.92741 A25 1.94956 0.00202 0.00000 0.00253 0.00090 1.95047 A26 1.95557 -0.00065 0.00000 0.00688 0.00809 1.96366 A27 1.85668 -0.00014 0.00000 -0.01479 -0.01498 1.84169 A28 1.95529 -0.00150 0.00000 -0.00236 -0.00254 1.95275 A29 1.89464 -0.00042 0.00000 0.00058 0.00167 1.89631 A30 1.84523 0.00069 0.00000 0.00644 0.00623 1.85146 A31 1.90454 0.00190 0.00000 0.00860 0.00847 1.91301 A32 1.90589 -0.00118 0.00000 -0.04637 -0.04769 1.85820 A33 1.50322 0.00187 0.00000 0.04707 0.04769 1.55091 A34 1.87876 -0.00116 0.00000 -0.03444 -0.03486 1.84390 A35 2.21240 -0.00145 0.00000 -0.02433 -0.02482 2.18758 A36 1.85376 0.00084 0.00000 0.01077 0.01052 1.86428 A37 2.04649 0.00074 0.00000 0.03194 0.03239 2.07888 A38 1.79206 0.00103 0.00000 0.05142 0.05051 1.84257 A39 1.60869 -0.00005 0.00000 0.00182 0.00244 1.61113 A40 1.57621 -0.00020 0.00000 0.02596 0.02672 1.60293 A41 2.22315 -0.00103 0.00000 -0.01334 -0.01476 2.20839 A42 1.89826 0.00015 0.00000 -0.01060 -0.01137 1.88689 A43 2.12055 0.00069 0.00000 0.00053 -0.00068 2.11986 A44 1.88755 -0.00140 0.00000 -0.00835 -0.00826 1.87928 A45 2.13891 0.00060 0.00000 -0.00746 -0.00758 2.13133 A46 2.25668 0.00080 0.00000 0.01599 0.01585 2.27253 A47 1.87161 -0.00148 0.00000 -0.00088 -0.00071 1.87090 A48 2.10884 0.00132 0.00000 0.01103 0.01080 2.11963 A49 2.30268 0.00016 0.00000 -0.00989 -0.01012 2.29256 D1 -0.67964 0.00130 0.00000 0.04750 0.04807 -0.63157 D2 2.98775 0.00143 0.00000 0.00879 0.00919 2.99695 D3 1.10209 0.00315 0.00000 0.02943 0.02721 1.12929 D4 2.79196 -0.00113 0.00000 -0.01378 -0.01228 2.77967 D5 0.17617 -0.00101 0.00000 -0.05248 -0.05116 0.12500 D6 -1.70950 0.00072 0.00000 -0.03185 -0.03315 -1.74265 D7 0.16917 -0.00168 0.00000 -0.03583 -0.03590 0.13327 D8 -2.79308 -0.00067 0.00000 -0.02891 -0.02878 -2.82186 D9 2.99425 -0.00103 0.00000 0.01068 0.01137 3.00562 D10 0.03200 -0.00002 0.00000 0.01760 0.01849 0.05049 D11 2.58937 0.00051 0.00000 -0.09818 -0.09902 2.49035 D12 -1.69970 0.00106 0.00000 -0.08671 -0.08724 -1.78694 D13 0.42785 0.00027 0.00000 -0.07939 -0.07950 0.34835 D14 -1.05138 -0.00032 0.00000 -0.07310 -0.07279 -1.12417 D15 0.94273 0.00023 0.00000 -0.06164 -0.06101 0.88172 D16 3.07028 -0.00056 0.00000 -0.05432 -0.05328 3.01701 D17 0.74796 0.00070 0.00000 -0.06572 -0.06569 0.68228 D18 2.74208 0.00125 0.00000 -0.05426 -0.05391 2.68817 D19 -1.41356 0.00046 0.00000 -0.04694 -0.04617 -1.45973 D20 -1.27145 -0.00227 0.00000 0.03399 0.03229 -1.23916 D21 2.78284 -0.00122 0.00000 0.05040 0.05014 2.83298 D22 0.73390 -0.00250 0.00000 0.00460 0.00497 0.73886 D23 0.81780 0.00077 0.00000 0.08638 0.08492 0.90272 D24 -1.41109 0.00182 0.00000 0.10278 0.10276 -1.30833 D25 2.82315 0.00054 0.00000 0.05698 0.05759 2.88074 D26 2.85337 0.00084 0.00000 0.08146 0.08012 2.93350 D27 0.62449 0.00189 0.00000 0.09786 0.09797 0.72245 D28 -1.42446 0.00061 0.00000 0.05206 0.05280 -1.37166 D29 0.57698 -0.00076 0.00000 0.03050 0.03055 0.60753 D30 -2.75317 -0.00076 0.00000 0.03219 0.03223 -2.72095 D31 -2.93185 -0.00009 0.00000 -0.03116 -0.03089 -2.96275 D32 0.02118 -0.00009 0.00000 -0.02947 -0.02921 -0.00804 D33 -1.08626 -0.00089 0.00000 -0.04561 -0.04491 -1.13117 D34 1.86678 -0.00089 0.00000 -0.04392 -0.04323 1.82354 D35 -0.75508 0.00020 0.00000 -0.07682 -0.07730 -0.83238 D36 -2.96527 0.00111 0.00000 -0.08117 -0.08111 -3.04638 D37 1.30950 0.00071 0.00000 -0.08376 -0.08386 1.22564 D38 2.74900 -0.00004 0.00000 -0.01360 -0.01396 2.73504 D39 0.53881 0.00087 0.00000 -0.01795 -0.01777 0.52104 D40 -1.46960 0.00047 0.00000 -0.02054 -0.02052 -1.49013 D41 1.00427 -0.00069 0.00000 -0.05003 -0.05175 0.95251 D42 -1.20593 0.00022 0.00000 -0.05438 -0.05556 -1.26149 D43 3.06884 -0.00018 0.00000 -0.05696 -0.05831 3.01053 D44 0.66530 0.00255 0.00000 0.07929 0.08003 0.74533 D45 2.91920 0.00168 0.00000 0.07779 0.07809 2.99728 D46 -1.24275 0.00236 0.00000 0.07961 0.07905 -1.16370 D47 -1.40634 0.00305 0.00000 0.07859 0.07976 -1.32658 D48 0.84755 0.00219 0.00000 0.07708 0.07781 0.92537 D49 2.96879 0.00286 0.00000 0.07890 0.07878 3.04757 D50 2.80100 0.00156 0.00000 0.06472 0.06523 2.86623 D51 -1.22829 0.00070 0.00000 0.06322 0.06328 -1.16501 D52 0.89295 0.00137 0.00000 0.06504 0.06425 0.95719 D53 0.24293 0.00051 0.00000 0.10036 0.09904 0.34197 D54 2.45328 0.00006 0.00000 0.10974 0.10860 2.56188 D55 -1.79883 -0.00023 0.00000 0.11661 0.11578 -1.68305 D56 -1.90585 -0.00006 0.00000 0.11996 0.11965 -1.78620 D57 0.30450 -0.00051 0.00000 0.12933 0.12921 0.43371 D58 2.33557 -0.00080 0.00000 0.13621 0.13640 2.47197 D59 2.34959 0.00029 0.00000 0.11533 0.11478 2.46437 D60 -1.72325 -0.00016 0.00000 0.12471 0.12434 -1.59891 D61 0.30783 -0.00045 0.00000 0.13158 0.13152 0.43935 D62 -0.13121 0.00006 0.00000 -0.00306 -0.00294 -0.13415 D63 3.01955 -0.00037 0.00000 -0.02189 -0.02119 2.99836 D64 0.10900 0.00065 0.00000 0.02578 0.02575 0.13475 D65 -3.02221 0.00025 0.00000 0.00272 0.00252 -3.01970 D66 0.33274 -0.00047 0.00000 -0.06395 -0.06432 0.26842 D67 -1.46060 -0.00084 0.00000 -0.10386 -0.10329 -1.56389 D68 1.98590 -0.00028 0.00000 -0.01996 -0.02012 1.96578 D69 2.07526 0.00037 0.00000 -0.05066 -0.05083 2.02444 D70 0.28193 -0.00001 0.00000 -0.09057 -0.08979 0.19214 D71 -2.55476 0.00056 0.00000 -0.00667 -0.00662 -2.56138 D72 -1.68867 0.00102 0.00000 -0.00664 -0.00691 -1.69558 D73 2.80118 0.00065 0.00000 -0.04655 -0.04588 2.75530 D74 -0.03551 0.00121 0.00000 0.03735 0.03729 0.00178 D75 -1.93630 0.00051 0.00000 0.04177 0.04254 -1.89376 D76 1.19531 0.00097 0.00000 0.06210 0.06260 1.25791 D77 0.10336 -0.00099 0.00000 -0.02323 -0.02334 0.08003 D78 -3.04822 -0.00053 0.00000 -0.00289 -0.00328 -3.05149 D79 2.69184 -0.00133 0.00000 -0.00672 -0.00594 2.68590 D80 -0.45974 -0.00087 0.00000 0.01361 0.01413 -0.44561 D81 1.76481 -0.00018 0.00000 0.02187 0.02129 1.78610 D82 -1.38876 0.00028 0.00000 0.04867 0.04788 -1.34088 D83 -0.04179 -0.00121 0.00000 -0.04080 -0.04037 -0.08216 D84 3.08783 -0.00075 0.00000 -0.01400 -0.01378 3.07405 D85 -2.89981 -0.00034 0.00000 0.03996 0.04054 -2.85927 D86 0.22980 0.00013 0.00000 0.06675 0.06713 0.29693 Item Value Threshold Converged? Maximum Force 0.014167 0.000015 NO RMS Force 0.001868 0.000010 NO Maximum Displacement 0.251168 0.000060 NO RMS Displacement 0.056974 0.000040 NO Predicted change in Energy=-4.231722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955985 1.044790 0.567452 2 6 0 0.403035 0.939854 0.268738 3 6 0 -0.681314 3.426754 0.433474 4 6 0 -1.489397 2.333123 0.733028 5 1 0 -1.511320 0.175206 0.910163 6 1 0 -2.436803 2.471837 1.245689 7 6 0 1.096528 1.955060 -0.628308 8 1 0 2.108616 2.139889 -0.250737 9 1 0 1.230524 1.520944 -1.626401 10 6 0 0.293884 3.281929 -0.717384 11 1 0 0.951665 4.150390 -0.820959 12 1 0 -0.324628 3.258342 -1.625874 13 1 0 -1.012704 4.423680 0.711916 14 1 0 0.853200 -0.050976 0.274510 15 8 0 -0.384447 2.179472 3.730029 16 6 0 1.227739 1.752236 2.104235 17 6 0 0.952072 3.129710 2.089244 18 1 0 2.179262 1.300939 1.850985 19 1 0 1.578000 3.906851 1.672937 20 6 0 0.417662 1.163496 3.202802 21 8 0 0.394969 0.042785 3.634807 22 6 0 -0.016257 3.414751 3.162655 23 8 0 -0.484890 4.450269 3.555679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395413 0.000000 3 C 2.401488 2.718018 0.000000 4 C 1.404189 2.395426 1.392393 0.000000 5 H 1.087209 2.158904 3.389499 2.165285 0.000000 6 H 2.165477 3.371363 2.157151 1.086113 2.498722 7 C 2.543864 1.521929 2.540470 2.946724 3.512214 8 H 3.355660 2.149173 3.147678 3.735081 4.279206 9 H 3.133773 2.148012 3.395632 3.691139 3.970249 10 C 2.866665 2.543554 1.515408 2.486769 3.944540 11 H 3.900201 3.434527 2.182630 3.417035 4.986499 12 H 3.179482 3.081305 2.096783 2.788752 4.164787 13 H 3.382453 3.786524 1.086835 2.144321 4.282225 14 H 2.135338 1.088313 3.804551 3.373711 2.458896 15 O 3.408233 3.759962 3.537106 3.197896 3.638485 16 C 2.762397 2.170058 3.039726 3.098462 3.378651 17 C 3.209895 2.900198 2.344730 2.904246 4.023385 18 H 3.397476 2.406007 3.835534 3.971686 3.971500 19 H 3.979268 3.486458 2.621310 3.573371 4.904172 20 C 2.974234 2.942611 3.741559 3.332369 3.154978 21 O 3.498251 3.483564 4.781021 4.149314 3.327937 22 C 3.637978 3.830884 2.809070 3.040255 4.219430 23 O 4.555076 4.890338 3.291554 3.668610 5.131128 6 7 8 9 10 6 H 0.000000 7 C 4.032785 0.000000 8 H 4.796907 1.095921 0.000000 9 H 4.754196 1.096631 1.745448 0.000000 10 C 3.459271 1.553304 2.194371 2.191956 0.000000 11 H 4.309326 2.208524 2.388683 2.764142 1.094362 12 H 3.650445 2.171030 3.010418 2.331748 1.099303 13 H 2.474401 3.512713 3.985604 4.350364 2.248037 14 H 4.258156 2.213248 2.579116 2.495349 3.522065 15 O 3.235675 4.608552 4.697172 5.633217 4.631958 16 C 3.831944 2.743200 2.544034 3.737800 3.342691 17 C 3.553711 2.964078 2.791567 4.058531 2.886787 18 H 4.800567 2.783358 2.264081 3.611193 3.751732 19 H 4.284910 3.055656 2.665376 4.086431 2.784442 20 C 3.700003 3.970496 3.967316 4.910164 4.457683 21 O 4.430250 4.724736 4.736230 5.528419 5.426218 22 C 3.228450 4.211935 4.218009 5.298681 3.894680 23 O 3.613892 5.121787 5.152953 6.194960 4.497841 11 12 13 14 15 11 H 0.000000 12 H 1.752872 0.000000 13 H 2.506620 2.701244 0.000000 14 H 4.342951 3.993786 4.867799 0.000000 15 O 5.136264 5.463812 3.813159 4.295030 0.000000 16 C 3.792641 4.311834 3.754298 2.596103 2.329137 17 C 3.084002 3.930472 2.726121 3.663304 2.319788 18 H 4.094588 4.710567 4.608431 2.464018 3.297761 19 H 2.582852 3.862992 2.811125 4.259733 3.326660 20 C 5.039578 5.315589 4.345027 3.199927 1.397696 21 O 6.085736 6.207447 5.451337 3.392693 2.276398 22 C 4.165000 4.800996 2.831425 4.594410 1.408330 23 O 4.616121 5.319291 2.892453 5.728679 2.279694 16 17 18 19 20 16 C 0.000000 17 C 1.404867 0.000000 18 H 1.083144 2.215212 0.000000 19 H 2.225099 1.081224 2.680298 0.000000 20 C 1.486502 2.321983 2.224754 3.348562 0.000000 21 O 2.440979 3.496889 2.819339 4.492160 1.201306 22 C 2.330608 1.473473 3.317978 2.236756 2.293043 23 O 3.509867 2.441141 4.463403 2.845266 3.426660 21 22 23 21 O 0.000000 22 C 3.429604 0.000000 23 O 4.495145 1.202656 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 -1.007134 -0.983223 1.323558 2 6 0 -1.354551 -1.394830 0.036291 3 6 0 -1.256223 1.273885 0.542171 4 6 0 -0.877222 0.395799 1.554141 5 1 0 -0.604889 -1.697047 2.038175 6 1 0 -0.334016 0.757035 2.422517 7 6 0 -2.322022 -0.588351 -0.818028 8 1 0 -1.993303 -0.618052 -1.863066 9 1 0 -3.304638 -1.075086 -0.805660 10 6 0 -2.437343 0.878814 -0.321157 11 1 0 -2.604879 1.577151 -1.146921 12 1 0 -3.318713 0.960979 0.330690 13 1 0 -1.008864 2.328203 0.634033 14 1 0 -1.323165 -2.459656 -0.186387 15 8 0 2.077515 0.104996 0.366075 16 6 0 0.409445 -0.721787 -1.033514 17 6 0 0.344986 0.681249 -1.064900 18 1 0 0.138742 -1.379815 -1.850166 19 1 0 -0.129468 1.286907 -1.824582 20 6 0 1.563997 -1.079981 -0.168417 21 8 0 2.045297 -2.152816 0.077575 22 6 0 1.442374 1.208861 -0.235149 23 8 0 1.807857 2.334916 -0.023476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222100 0.8496095 0.6498091 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8557575397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.016287 -0.007053 -0.003303 Ang= 2.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680073801 A.U. after 15 cycles NFock= 15 Conv=0.41D-09 -V/T= 2.0093 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 -0.004305074 0.005812688 0.000725386 2 6 0.005159187 -0.004956142 -0.001054285 3 6 0.000881538 -0.001353884 0.002040657 4 6 0.000127495 -0.000280560 -0.002586156 5 1 0.000985701 0.000361996 0.000466196 6 1 0.000059056 -0.000310433 0.000806286 7 6 -0.000523993 0.003431105 0.002609194 8 1 0.000780896 -0.000235720 -0.001678061 9 1 -0.002413738 0.000078857 -0.000352996 10 6 -0.001511623 -0.003185001 -0.001907301 11 1 0.000708050 -0.000578896 0.002102230 12 1 0.001101095 0.000701915 -0.000875522 13 1 0.000236500 0.000223994 -0.001258328 14 1 -0.000091905 -0.000200524 0.001229503 15 8 0.000214168 -0.001903369 -0.001035151 16 6 0.001000076 0.006709087 -0.001768846 17 6 -0.002894376 -0.005865446 -0.000100030 18 1 -0.000263681 -0.000149365 0.000279588 19 1 -0.000445664 0.000839604 0.001209816 20 6 0.000837722 0.002851552 0.002105569 21 8 -0.001049615 0.000021521 -0.000603538 22 6 0.000380452 -0.000749542 -0.000814111 23 8 0.001027734 -0.001263437 0.000459898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709087 RMS 0.002065169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827759 RMS 0.000835273 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03500 0.00069 0.00210 0.00605 0.00893 Eigenvalues --- 0.01217 0.01227 0.01668 0.02006 0.02226 Eigenvalues --- 0.02323 0.02380 0.02663 0.02987 0.03373 Eigenvalues --- 0.03535 0.03656 0.03765 0.03880 0.04000 Eigenvalues --- 0.04169 0.04342 0.04373 0.04824 0.05631 Eigenvalues --- 0.05900 0.06145 0.06879 0.07281 0.07545 Eigenvalues --- 0.09430 0.10055 0.10227 0.10593 0.11400 Eigenvalues --- 0.11527 0.13390 0.15296 0.17360 0.19623 Eigenvalues --- 0.21120 0.21630 0.22383 0.22920 0.23244 Eigenvalues --- 0.25114 0.25245 0.26245 0.27525 0.28479 Eigenvalues --- 0.28584 0.28899 0.29051 0.29270 0.29398 Eigenvalues --- 0.29557 0.29650 0.29797 0.29947 0.30211 Eigenvalues --- 0.33098 0.75166 0.76074 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D30 D1 1 0.63414 0.58647 0.14340 -0.14256 0.11123 D13 D29 D73 D71 R2 1 -0.10201 -0.09947 0.09730 -0.09354 0.09158 RFO step: Lambda0=1.092080739D-05 Lambda=-3.51946596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07975404 RMS(Int)= 0.00265031 Iteration 2 RMS(Cart)= 0.00371347 RMS(Int)= 0.00088891 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00088890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00298 0.00000 0.02026 0.02038 2.65733 R2 2.65353 -0.00285 0.00000 -0.01109 -0.01133 2.64220 R3 2.05453 -0.00065 0.00000 -0.00182 -0.00182 2.05271 R4 2.87603 -0.00025 0.00000 -0.00634 -0.00625 2.86978 R5 2.05661 0.00015 0.00000 -0.00297 -0.00297 2.05365 R6 4.10082 -0.00029 0.00000 0.09165 0.09157 4.19238 R7 2.63124 -0.00162 0.00000 -0.00953 -0.00993 2.62131 R8 2.86371 -0.00003 0.00000 -0.00289 -0.00250 2.86121 R9 2.05382 -0.00019 0.00000 -0.00025 -0.00025 2.05358 R10 4.43090 -0.00010 0.00000 -0.06456 -0.06479 4.36610 R11 2.05246 0.00029 0.00000 0.00161 0.00161 2.05406 R12 2.07099 0.00010 0.00000 -0.00040 -0.00040 2.07059 R13 2.07233 0.00000 0.00000 0.00115 0.00115 2.07349 R14 2.93532 -0.00248 0.00000 -0.00341 -0.00262 2.93270 R15 2.06805 -0.00023 0.00000 -0.00001 -0.00001 2.06804 R16 2.07738 0.00009 0.00000 -0.00019 -0.00019 2.07719 R17 2.64126 -0.00310 0.00000 -0.01176 -0.01205 2.62921 R18 2.66136 -0.00091 0.00000 -0.00754 -0.00753 2.65382 R19 2.65481 -0.00483 0.00000 -0.03574 -0.03592 2.61890 R20 2.04685 -0.00023 0.00000 -0.00178 -0.00178 2.04507 R21 2.80908 0.00013 0.00000 -0.00317 -0.00327 2.80581 R22 2.04322 -0.00012 0.00000 0.00029 0.00029 2.04351 R23 2.78446 -0.00097 0.00000 0.00249 0.00268 2.78714 R24 2.27014 -0.00022 0.00000 0.00192 0.00192 2.27206 R25 2.27269 -0.00134 0.00000 -0.00300 -0.00300 2.26969 A1 2.05353 0.00087 0.00000 0.02722 0.02702 2.08055 A2 2.09995 -0.00093 0.00000 -0.01946 -0.01929 2.08065 A3 2.09744 0.00002 0.00000 -0.01028 -0.01042 2.08702 A4 2.11741 -0.00167 0.00000 -0.03211 -0.03223 2.08518 A5 2.06029 0.00089 0.00000 0.01302 0.01260 2.07288 A6 1.73241 -0.00081 0.00000 -0.00812 -0.00944 1.72296 A7 2.00639 0.00091 0.00000 0.03290 0.03334 2.03973 A8 1.64652 0.00036 0.00000 -0.01486 -0.01617 1.63035 A9 1.75091 0.00017 0.00000 -0.00701 -0.00537 1.74555 A10 2.05081 0.00012 0.00000 -0.00150 -0.00152 2.04929 A11 2.08103 -0.00018 0.00000 0.00934 0.00906 2.09009 A12 1.72426 -0.00021 0.00000 -0.01154 -0.01164 1.71262 A13 2.06968 -0.00008 0.00000 -0.01318 -0.01279 2.05689 A14 1.64676 0.00023 0.00000 0.02959 0.02796 1.67472 A15 1.71904 0.00032 0.00000 -0.00550 -0.00401 1.71503 A16 2.06553 -0.00023 0.00000 -0.00162 -0.00237 2.06317 A17 2.09925 -0.00026 0.00000 -0.01288 -0.01291 2.08634 A18 2.10305 0.00036 0.00000 0.00781 0.00775 2.11080 A19 1.90736 -0.00002 0.00000 0.00561 0.00562 1.91297 A20 1.90505 0.00008 0.00000 -0.01234 -0.01183 1.89322 A21 1.94782 0.00046 0.00000 0.01910 0.01827 1.96609 A22 1.84158 0.00025 0.00000 0.00059 0.00045 1.84203 A23 1.93146 -0.00004 0.00000 -0.00327 -0.00354 1.92792 A24 1.92741 -0.00073 0.00000 -0.01086 -0.01022 1.91718 A25 1.95047 0.00029 0.00000 0.01342 0.01220 1.96267 A26 1.96366 -0.00004 0.00000 -0.01034 -0.00967 1.95398 A27 1.84169 0.00018 0.00000 0.00550 0.00565 1.84734 A28 1.95275 -0.00082 0.00000 -0.00295 -0.00314 1.94961 A29 1.89631 0.00023 0.00000 -0.00709 -0.00620 1.89011 A30 1.85146 0.00025 0.00000 0.00125 0.00105 1.85251 A31 1.91301 -0.00132 0.00000 -0.00857 -0.00858 1.90443 A32 1.85820 0.00034 0.00000 0.00913 0.00531 1.86351 A33 1.55091 -0.00005 0.00000 0.00742 0.00915 1.56006 A34 1.84390 -0.00041 0.00000 -0.08496 -0.08428 1.75962 A35 2.18758 0.00060 0.00000 0.02869 0.02771 2.21529 A36 1.86428 -0.00021 0.00000 0.00568 0.00637 1.87065 A37 2.07888 -0.00032 0.00000 0.00179 -0.00009 2.07879 A38 1.84257 0.00076 0.00000 0.03911 0.03547 1.87805 A39 1.61113 -0.00023 0.00000 -0.01839 -0.01735 1.59378 A40 1.60293 0.00011 0.00000 0.04209 0.04402 1.64695 A41 2.20839 -0.00021 0.00000 0.01102 0.01037 2.21875 A42 1.88689 0.00013 0.00000 -0.00310 -0.00394 1.88295 A43 2.11986 -0.00017 0.00000 -0.03193 -0.03221 2.08766 A44 1.87928 0.00082 0.00000 0.00053 0.00012 1.87941 A45 2.13133 -0.00079 0.00000 -0.00372 -0.00367 2.12766 A46 2.27253 -0.00003 0.00000 0.00341 0.00348 2.27602 A47 1.87090 0.00050 0.00000 0.00141 0.00149 1.87239 A48 2.11963 -0.00069 0.00000 0.00114 0.00108 2.12071 A49 2.29256 0.00020 0.00000 -0.00244 -0.00250 2.29007 D1 -0.63157 0.00041 0.00000 0.02394 0.02356 -0.60801 D2 2.99695 -0.00016 0.00000 -0.01720 -0.01804 2.97891 D3 1.12929 -0.00016 0.00000 -0.00834 -0.01004 1.11926 D4 2.77967 0.00056 0.00000 0.03566 0.03594 2.81561 D5 0.12500 -0.00001 0.00000 -0.00548 -0.00566 0.11934 D6 -1.74265 -0.00001 0.00000 0.00338 0.00234 -1.74031 D7 0.13327 -0.00049 0.00000 -0.04666 -0.04661 0.08667 D8 -2.82186 0.00027 0.00000 -0.00739 -0.00713 -2.82899 D9 3.00562 -0.00079 0.00000 -0.05985 -0.06043 2.94519 D10 0.05049 -0.00003 0.00000 -0.02058 -0.02095 0.02954 D11 2.49035 -0.00011 0.00000 0.04468 0.04425 2.53460 D12 -1.78694 0.00021 0.00000 0.04169 0.04134 -1.74560 D13 0.34835 -0.00035 0.00000 0.03212 0.03222 0.38056 D14 -1.12417 0.00046 0.00000 0.08015 0.08011 -1.04406 D15 0.88172 0.00078 0.00000 0.07716 0.07721 0.95893 D16 3.01701 0.00022 0.00000 0.06759 0.06808 3.08509 D17 0.68228 0.00100 0.00000 0.07117 0.07187 0.75415 D18 2.68817 0.00132 0.00000 0.06818 0.06897 2.75713 D19 -1.45973 0.00076 0.00000 0.05861 0.05985 -1.39989 D20 -1.23916 0.00164 0.00000 0.14617 0.14492 -1.09424 D21 2.83298 0.00096 0.00000 0.11132 0.11095 2.94393 D22 0.73886 0.00137 0.00000 0.11891 0.11850 0.85737 D23 0.90272 -0.00016 0.00000 0.10785 0.10644 1.00916 D24 -1.30833 -0.00084 0.00000 0.07300 0.07248 -1.23585 D25 2.88074 -0.00043 0.00000 0.08059 0.08003 2.96077 D26 2.93350 0.00090 0.00000 0.13698 0.13605 3.06955 D27 0.72245 0.00021 0.00000 0.10214 0.10209 0.82454 D28 -1.37166 0.00062 0.00000 0.10972 0.10964 -1.26202 D29 0.60753 0.00065 0.00000 0.01997 0.01983 0.62736 D30 -2.72095 -0.00018 0.00000 -0.02169 -0.02253 -2.74347 D31 -2.96275 0.00028 0.00000 0.00339 0.00370 -2.95904 D32 -0.00804 -0.00055 0.00000 -0.03826 -0.03865 -0.04669 D33 -1.13117 0.00047 0.00000 -0.00741 -0.00558 -1.13675 D34 1.82354 -0.00036 0.00000 -0.04906 -0.04794 1.77561 D35 -0.83238 -0.00059 0.00000 0.04108 0.04058 -0.79180 D36 -3.04638 0.00031 0.00000 0.04247 0.04276 -3.00363 D37 1.22564 -0.00006 0.00000 0.04293 0.04307 1.26870 D38 2.73504 -0.00020 0.00000 0.05190 0.05096 2.78600 D39 0.52104 0.00071 0.00000 0.05329 0.05313 0.57417 D40 -1.49013 0.00033 0.00000 0.05375 0.05344 -1.43668 D41 0.95251 -0.00068 0.00000 0.04384 0.04236 0.99487 D42 -1.26149 0.00022 0.00000 0.04524 0.04453 -1.21696 D43 3.01053 -0.00016 0.00000 0.04570 0.04484 3.05537 D44 0.74533 0.00104 0.00000 0.12059 0.12153 0.86686 D45 2.99728 0.00093 0.00000 0.13610 0.13575 3.13303 D46 -1.16370 0.00076 0.00000 0.10576 0.10503 -1.05867 D47 -1.32658 0.00090 0.00000 0.11766 0.11911 -1.20747 D48 0.92537 0.00080 0.00000 0.13317 0.13333 1.05870 D49 3.04757 0.00063 0.00000 0.10283 0.10261 -3.13300 D50 2.86623 0.00087 0.00000 0.12576 0.12685 2.99308 D51 -1.16501 0.00077 0.00000 0.14127 0.14107 -1.02394 D52 0.95719 0.00060 0.00000 0.11092 0.11035 1.06754 D53 0.34197 -0.00039 0.00000 -0.06571 -0.06608 0.27589 D54 2.56188 -0.00088 0.00000 -0.07117 -0.07182 2.49006 D55 -1.68305 -0.00091 0.00000 -0.07576 -0.07615 -1.75920 D56 -1.78620 -0.00065 0.00000 -0.08380 -0.08362 -1.86981 D57 0.43371 -0.00114 0.00000 -0.08925 -0.08935 0.34436 D58 2.47197 -0.00117 0.00000 -0.09384 -0.09368 2.37829 D59 2.46437 -0.00049 0.00000 -0.07596 -0.07594 2.38843 D60 -1.59891 -0.00097 0.00000 -0.08141 -0.08167 -1.68059 D61 0.43935 -0.00100 0.00000 -0.08600 -0.08601 0.35334 D62 -0.13415 -0.00032 0.00000 -0.01913 -0.01838 -0.15253 D63 2.99836 0.00029 0.00000 0.00402 0.00474 3.00310 D64 0.13475 0.00058 0.00000 0.03186 0.03103 0.16578 D65 -3.01970 0.00074 0.00000 0.04015 0.03875 -2.98095 D66 0.26842 -0.00042 0.00000 -0.12877 -0.13048 0.13794 D67 -1.56389 -0.00066 0.00000 -0.14247 -0.14281 -1.70669 D68 1.96578 0.00002 0.00000 -0.06917 -0.06969 1.89609 D69 2.02444 0.00003 0.00000 -0.09959 -0.10160 1.92284 D70 0.19214 -0.00020 0.00000 -0.11329 -0.11393 0.07820 D71 -2.56138 0.00047 0.00000 -0.03999 -0.04081 -2.60219 D72 -1.69558 -0.00002 0.00000 -0.03892 -0.04026 -1.73585 D73 2.75530 -0.00025 0.00000 -0.05262 -0.05259 2.70271 D74 0.00178 0.00043 0.00000 0.02068 0.02052 0.02231 D75 -1.89376 -0.00007 0.00000 0.02420 0.02620 -1.86756 D76 1.25791 -0.00075 0.00000 -0.00143 0.00047 1.25838 D77 0.08003 0.00003 0.00000 -0.00108 -0.00147 0.07856 D78 -3.05149 -0.00064 0.00000 -0.02671 -0.02720 -3.07869 D79 2.68590 0.00035 0.00000 0.06556 0.06490 2.75080 D80 -0.44561 -0.00033 0.00000 0.03994 0.03917 -0.40644 D81 1.78610 0.00020 0.00000 0.02292 0.02055 1.80665 D82 -1.34088 0.00003 0.00000 0.01346 0.01176 -1.32911 D83 -0.08216 -0.00066 0.00000 -0.03296 -0.03246 -0.11462 D84 3.07405 -0.00084 0.00000 -0.04243 -0.04125 3.03280 D85 -2.85927 -0.00001 0.00000 0.02488 0.02347 -2.83580 D86 0.29693 -0.00019 0.00000 0.01541 0.01468 0.31162 Item Value Threshold Converged? Maximum Force 0.004828 0.000015 NO RMS Force 0.000835 0.000010 NO Maximum Displacement 0.278131 0.000060 NO RMS Displacement 0.079714 0.000040 NO Predicted change in Energy=-2.618823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973971 1.095241 0.603050 2 6 0 0.384988 0.915911 0.289265 3 6 0 -0.644978 3.454526 0.407418 4 6 0 -1.482913 2.392702 0.714901 5 1 0 -1.539024 0.260841 1.008543 6 1 0 -2.425557 2.555943 1.230910 7 6 0 1.070450 1.893535 -0.649142 8 1 0 2.111687 2.033327 -0.337907 9 1 0 1.120262 1.440585 -1.647288 10 6 0 0.339218 3.260187 -0.726620 11 1 0 1.044986 4.093048 -0.803110 12 1 0 -0.258115 3.280116 -1.649138 13 1 0 -0.951192 4.469647 0.645522 14 1 0 0.809370 -0.082449 0.353988 15 8 0 -0.396161 2.072784 3.701952 16 6 0 1.272916 1.830912 2.104797 17 6 0 0.889923 3.162791 2.109509 18 1 0 2.237904 1.432882 1.819254 19 1 0 1.468559 4.009524 1.766570 20 6 0 0.496153 1.147435 3.169713 21 8 0 0.542150 0.011417 3.560764 22 6 0 -0.100921 3.345364 3.186636 23 8 0 -0.626322 4.335062 3.619090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406196 0.000000 3 C 2.390133 2.742145 0.000000 4 C 1.398191 2.418911 1.387138 0.000000 5 H 1.086247 2.155991 3.370503 2.152720 0.000000 6 H 2.152896 3.387560 2.157789 1.086964 2.470400 7 C 2.526839 1.518623 2.548668 2.937592 3.496135 8 H 3.359566 2.150222 3.189752 3.762805 4.275783 9 H 3.093395 2.136855 3.375477 3.641838 3.939166 10 C 2.859979 2.555338 1.514085 2.480056 3.941403 11 H 3.878185 3.423899 2.174642 3.403793 4.964373 12 H 3.218459 3.124173 2.099882 2.806478 4.221376 13 H 3.374750 3.813310 1.086706 2.145050 4.265135 14 H 2.151579 1.086744 3.824680 3.392815 2.461960 15 O 3.300402 3.687137 3.581211 3.194660 3.441472 16 C 2.800885 2.218513 3.032414 3.137198 3.402044 17 C 3.165168 2.935425 2.310443 2.858027 3.941221 18 H 3.450985 2.457931 3.793592 3.998166 4.036845 19 H 3.976528 3.595414 2.573393 3.525806 4.865468 20 C 2.958336 2.891875 3.775596 3.390205 3.098169 21 O 3.495907 3.397868 4.817454 4.227331 3.302624 22 C 3.535561 3.812232 2.834072 2.987799 4.040608 23 O 4.440022 4.878634 3.330244 3.597335 4.924150 6 7 8 9 10 6 H 0.000000 7 C 4.024357 0.000000 8 H 4.829171 1.095711 0.000000 9 H 4.701157 1.097242 1.746066 0.000000 10 C 3.460038 1.551916 2.190418 2.183714 0.000000 11 H 4.306344 2.205043 2.365738 2.784576 1.094357 12 H 3.676535 2.165107 2.981572 2.298651 1.099201 13 H 2.485698 3.521299 4.035345 4.327021 2.238464 14 H 4.265543 2.231355 2.579003 2.534047 3.544288 15 O 3.233875 4.595116 4.755135 5.595853 4.643593 16 C 3.868857 2.762081 2.590619 3.775420 3.306288 17 C 3.483190 3.041998 2.959432 4.139151 2.890742 18 H 4.832731 2.769138 2.242723 3.642265 3.664087 19 H 4.190939 3.235980 2.957666 4.286628 2.837766 20 C 3.778789 3.933209 3.962089 4.866102 4.435061 21 O 4.550837 4.641634 4.663817 5.431439 5.383061 22 C 3.138787 4.265338 4.363425 5.337255 3.938852 23 O 3.479356 5.201720 5.334088 6.258057 4.579609 11 12 13 14 15 11 H 0.000000 12 H 1.753480 0.000000 13 H 2.495012 2.675968 0.000000 14 H 4.339259 4.056955 4.889391 0.000000 15 O 5.143341 5.487338 3.923617 4.160192 0.000000 16 C 3.691224 4.305378 3.746873 2.634608 2.322762 17 C 3.061498 3.931817 2.690880 3.690518 2.319052 18 H 3.921267 4.655334 4.557403 2.546359 3.300352 19 H 2.605695 3.896216 2.706225 4.378831 3.312679 20 C 4.976060 5.323399 4.416269 3.088532 1.391320 21 O 5.996328 6.202249 5.532134 3.219258 2.269272 22 C 4.217844 4.838768 2.905896 4.538990 1.404342 23 O 4.733676 5.385417 2.994287 5.677720 2.275465 16 17 18 19 20 16 C 0.000000 17 C 1.385860 0.000000 18 H 1.082204 2.212213 0.000000 19 H 2.213374 1.081380 2.689564 0.000000 20 C 1.484772 2.311005 2.222367 3.332557 0.000000 21 O 2.442216 3.486867 2.815848 4.479087 1.202320 22 C 2.313303 1.474893 3.316237 2.218324 2.277647 23 O 3.488689 2.439683 4.457112 2.815374 3.409230 21 22 23 21 O 0.000000 22 C 3.415950 0.000000 23 O 4.479133 1.201068 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 -0.953861 -0.830402 1.389634 2 6 0 -1.316555 -1.402716 0.157442 3 6 0 -1.291156 1.326941 0.417604 4 6 0 -0.890302 0.561741 1.502933 5 1 0 -0.479474 -1.451926 2.143687 6 1 0 -0.343195 1.007701 2.329543 7 6 0 -2.335581 -0.699481 -0.721912 8 1 0 -2.078169 -0.850800 -1.776153 9 1 0 -3.308956 -1.186808 -0.584092 10 6 0 -2.454928 0.814944 -0.404556 11 1 0 -2.607173 1.407781 -1.311739 12 1 0 -3.350187 0.968262 0.214513 13 1 0 -1.095221 2.395807 0.409565 14 1 0 -1.216469 -2.477340 0.030251 15 8 0 2.059345 0.062842 0.381983 16 6 0 0.406227 -0.708599 -1.055828 17 6 0 0.355537 0.676291 -1.066713 18 1 0 0.100764 -1.376660 -1.850531 19 1 0 -0.057708 1.308214 -1.840848 20 6 0 1.539516 -1.099109 -0.179640 21 8 0 1.989127 -2.184569 0.075700 22 6 0 1.463463 1.176675 -0.231594 23 8 0 1.864232 2.291484 -0.033735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290382 0.8527709 0.6509034 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0532650979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.022984 -0.001413 0.002203 Ang= 2.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681638096 A.U. after 15 cycles NFock= 15 Conv=0.67D-09 -V/T= 2.0091 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 0.007834806 -0.006901787 -0.001183322 2 6 -0.010406977 0.005942119 0.000637229 3 6 0.002154968 0.001585531 -0.000343587 4 6 -0.002159477 -0.000110074 0.001207805 5 1 -0.000405614 -0.000447754 -0.000226776 6 1 0.000306673 0.000429654 0.000004053 7 6 0.004156768 -0.000460270 0.001032638 8 1 0.000867412 -0.000675443 -0.001578533 9 1 -0.001264325 0.000349059 -0.000218368 10 6 -0.001965148 -0.001552739 -0.001566601 11 1 0.000773283 -0.000641499 0.001405198 12 1 0.000538281 0.001543739 -0.000162166 13 1 -0.000405752 0.000098023 -0.000447465 14 1 0.000428525 -0.000036215 0.000669869 15 8 -0.000717104 0.001241835 0.000691255 16 6 0.000939915 -0.008596196 0.000718639 17 6 -0.001350254 0.009671193 0.000518533 18 1 -0.000112846 0.000548137 -0.000640438 19 1 0.000435381 -0.000017961 -0.000701981 20 6 0.000880340 -0.002574516 -0.000047977 21 8 0.000520833 0.000177048 -0.000151019 22 6 -0.000734536 -0.000586078 0.000231569 23 8 -0.000315151 0.001014196 0.000151445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010406977 RMS 0.002672092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006862084 RMS 0.001036661 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03507 -0.00216 0.00305 0.00607 0.00891 Eigenvalues --- 0.01224 0.01308 0.01673 0.02015 0.02236 Eigenvalues --- 0.02339 0.02385 0.02661 0.02969 0.03387 Eigenvalues --- 0.03539 0.03659 0.03786 0.03885 0.04034 Eigenvalues --- 0.04178 0.04347 0.04399 0.04847 0.05672 Eigenvalues --- 0.05898 0.06244 0.06879 0.07276 0.07596 Eigenvalues --- 0.09450 0.10134 0.10235 0.10621 0.11355 Eigenvalues --- 0.11523 0.13420 0.15348 0.17471 0.19641 Eigenvalues --- 0.21108 0.21619 0.22401 0.23007 0.23464 Eigenvalues --- 0.25118 0.25275 0.26299 0.27560 0.28479 Eigenvalues --- 0.28609 0.28910 0.29052 0.29282 0.29401 Eigenvalues --- 0.29561 0.29655 0.29799 0.29968 0.30223 Eigenvalues --- 0.33344 0.75166 0.76079 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D1 1 -0.63458 -0.58637 0.14302 -0.14258 -0.11090 D13 D29 D73 D71 R2 1 0.10215 0.09996 -0.09926 0.09384 -0.09311 RFO step: Lambda0=7.206265739D-07 Lambda=-5.05013008D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08691289 RMS(Int)= 0.00530022 Iteration 2 RMS(Cart)= 0.00599874 RMS(Int)= 0.00090848 Iteration 3 RMS(Cart)= 0.00003464 RMS(Int)= 0.00090771 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65733 -0.00666 0.00000 -0.09272 -0.09263 2.56469 R2 2.64220 0.00325 0.00000 0.02913 0.02846 2.67066 R3 2.05271 0.00047 0.00000 0.00200 0.00200 2.05471 R4 2.86978 0.00154 0.00000 -0.00038 0.00093 2.87071 R5 2.05365 0.00024 0.00000 0.00589 0.00589 2.05954 R6 4.19238 0.00041 0.00000 0.11824 0.11809 4.31047 R7 2.62131 0.00249 0.00000 0.03592 0.03524 2.65655 R8 2.86121 0.00020 0.00000 0.00109 0.00096 2.86217 R9 2.05358 0.00011 0.00000 0.00029 0.00029 2.05387 R10 4.36610 -0.00083 0.00000 -0.05938 -0.05962 4.30648 R11 2.05406 -0.00020 0.00000 -0.00126 -0.00126 2.05281 R12 2.07059 0.00029 0.00000 -0.00204 -0.00204 2.06855 R13 2.07349 0.00000 0.00000 0.00153 0.00153 2.07502 R14 2.93270 0.00035 0.00000 0.00464 0.00596 2.93866 R15 2.06804 -0.00009 0.00000 0.00066 0.00066 2.06869 R16 2.07719 -0.00013 0.00000 -0.00280 -0.00280 2.07439 R17 2.62921 0.00267 0.00000 0.02142 0.02211 2.65133 R18 2.65382 0.00121 0.00000 -0.00956 -0.00898 2.64484 R19 2.61890 0.00686 0.00000 0.06789 0.06629 2.68519 R20 2.04507 -0.00013 0.00000 -0.00184 -0.00184 2.04323 R21 2.80581 0.00000 0.00000 -0.01253 -0.01268 2.79313 R22 2.04351 0.00044 0.00000 0.00064 0.00064 2.04415 R23 2.78714 0.00071 0.00000 0.00883 0.00853 2.79567 R24 2.27206 -0.00020 0.00000 -0.00220 -0.00220 2.26986 R25 2.26969 0.00103 0.00000 0.00255 0.00255 2.27224 A1 2.08055 -0.00026 0.00000 -0.03667 -0.03693 2.04362 A2 2.08065 0.00019 0.00000 0.04191 0.04198 2.12264 A3 2.08702 0.00019 0.00000 -0.00796 -0.00775 2.07927 A4 2.08518 0.00216 0.00000 0.05399 0.05235 2.13753 A5 2.07288 -0.00132 0.00000 -0.00218 -0.00195 2.07093 A6 1.72296 0.00089 0.00000 0.02368 0.02373 1.74670 A7 2.03973 -0.00089 0.00000 -0.04096 -0.04020 1.99953 A8 1.63035 -0.00019 0.00000 0.00885 0.00699 1.63735 A9 1.74555 -0.00053 0.00000 -0.05724 -0.05740 1.68814 A10 2.04929 -0.00064 0.00000 0.02003 0.01927 2.06856 A11 2.09009 0.00047 0.00000 -0.01392 -0.01424 2.07585 A12 1.71262 0.00016 0.00000 0.02249 0.02296 1.73558 A13 2.05689 0.00019 0.00000 -0.01155 -0.01013 2.04676 A14 1.67472 0.00049 0.00000 -0.00135 -0.00342 1.67130 A15 1.71503 -0.00069 0.00000 -0.00845 -0.00808 1.70695 A16 2.06317 -0.00041 0.00000 0.00751 0.00601 2.06918 A17 2.08634 0.00075 0.00000 0.00640 0.00629 2.09263 A18 2.11080 -0.00031 0.00000 -0.02490 -0.02475 2.08605 A19 1.91297 0.00076 0.00000 0.01685 0.01861 1.93158 A20 1.89322 0.00012 0.00000 -0.01622 -0.01695 1.87627 A21 1.96609 -0.00090 0.00000 -0.01258 -0.01524 1.95085 A22 1.84203 -0.00030 0.00000 -0.00028 -0.00040 1.84163 A23 1.92792 0.00063 0.00000 0.02699 0.02713 1.95506 A24 1.91718 -0.00029 0.00000 -0.01474 -0.01391 1.90327 A25 1.96267 0.00026 0.00000 0.00467 0.00061 1.96328 A26 1.95398 -0.00031 0.00000 -0.01447 -0.01437 1.93961 A27 1.84734 0.00006 0.00000 0.00992 0.01172 1.85906 A28 1.94961 -0.00016 0.00000 -0.01748 -0.01545 1.93416 A29 1.89011 0.00012 0.00000 0.02734 0.02733 1.91744 A30 1.85251 0.00004 0.00000 -0.00718 -0.00758 1.84493 A31 1.90443 0.00147 0.00000 0.00741 0.00761 1.91204 A32 1.86351 -0.00038 0.00000 -0.01266 -0.01444 1.84906 A33 1.56006 0.00007 0.00000 -0.01525 -0.01540 1.54467 A34 1.75962 0.00056 0.00000 -0.00016 0.00149 1.76111 A35 2.21529 -0.00037 0.00000 -0.01412 -0.01494 2.20034 A36 1.87065 0.00005 0.00000 0.00311 0.00317 1.87382 A37 2.07879 0.00023 0.00000 0.02717 0.02749 2.10629 A38 1.87805 -0.00132 0.00000 -0.01541 -0.01643 1.86162 A39 1.59378 0.00006 0.00000 -0.00677 -0.00667 1.58711 A40 1.64695 0.00112 0.00000 0.05481 0.05506 1.70201 A41 2.21875 0.00030 0.00000 -0.01515 -0.01625 2.20251 A42 1.88295 -0.00067 0.00000 -0.01993 -0.01906 1.86389 A43 2.08766 0.00051 0.00000 0.02493 0.02476 2.11242 A44 1.87941 -0.00066 0.00000 -0.00195 -0.00267 1.87673 A45 2.12766 0.00083 0.00000 -0.00314 -0.00280 2.12486 A46 2.27602 -0.00017 0.00000 0.00520 0.00555 2.28156 A47 1.87239 -0.00012 0.00000 0.01249 0.01160 1.88400 A48 2.12071 0.00041 0.00000 0.00081 0.00124 2.12195 A49 2.29007 -0.00028 0.00000 -0.01326 -0.01283 2.27724 D1 -0.60801 -0.00006 0.00000 -0.01995 -0.01992 -0.62793 D2 2.97891 0.00027 0.00000 -0.03617 -0.03606 2.94284 D3 1.11926 0.00078 0.00000 0.01776 0.01800 1.13726 D4 2.81561 -0.00052 0.00000 -0.00794 -0.00791 2.80770 D5 0.11934 -0.00019 0.00000 -0.02416 -0.02405 0.09529 D6 -1.74031 0.00031 0.00000 0.02977 0.03001 -1.71030 D7 0.08667 -0.00022 0.00000 -0.05490 -0.05575 0.03091 D8 -2.82899 -0.00034 0.00000 0.00184 0.00195 -2.82704 D9 2.94519 0.00024 0.00000 -0.05883 -0.05913 2.88606 D10 0.02954 0.00012 0.00000 -0.00209 -0.00143 0.02811 D11 2.53460 0.00115 0.00000 0.17539 0.17633 2.71093 D12 -1.74560 0.00127 0.00000 0.17517 0.17628 -1.56932 D13 0.38056 0.00040 0.00000 0.13700 0.13817 0.51873 D14 -1.04406 0.00070 0.00000 0.20040 0.20025 -0.84381 D15 0.95893 0.00082 0.00000 0.20019 0.20019 1.15912 D16 3.08509 -0.00005 0.00000 0.16201 0.16208 -3.03601 D17 0.75415 -0.00016 0.00000 0.13285 0.13300 0.88715 D18 2.75713 -0.00005 0.00000 0.13263 0.13294 2.89008 D19 -1.39989 -0.00091 0.00000 0.09445 0.09483 -1.30505 D20 -1.09424 -0.00149 0.00000 0.02943 0.02886 -1.06538 D21 2.94393 -0.00103 0.00000 0.05315 0.05321 2.99714 D22 0.85737 -0.00133 0.00000 0.02864 0.02822 0.88559 D23 1.00916 0.00082 0.00000 0.09039 0.08865 1.09781 D24 -1.23585 0.00128 0.00000 0.11411 0.11300 -1.12285 D25 2.96077 0.00098 0.00000 0.08960 0.08801 3.04878 D26 3.06955 -0.00022 0.00000 0.04107 0.04065 3.11020 D27 0.82454 0.00024 0.00000 0.06479 0.06500 0.88955 D28 -1.26202 -0.00006 0.00000 0.04028 0.04002 -1.22201 D29 0.62736 -0.00030 0.00000 0.00109 0.00044 0.62780 D30 -2.74347 -0.00004 0.00000 -0.05217 -0.05287 -2.79634 D31 -2.95904 -0.00022 0.00000 -0.01477 -0.01418 -2.97323 D32 -0.04669 0.00005 0.00000 -0.06804 -0.06749 -0.11418 D33 -1.13675 -0.00080 0.00000 -0.01482 -0.01386 -1.15061 D34 1.77561 -0.00054 0.00000 -0.06809 -0.06717 1.70843 D35 -0.79180 0.00054 0.00000 0.11688 0.11819 -0.67361 D36 -3.00363 0.00079 0.00000 0.14855 0.14980 -2.85383 D37 1.26870 0.00086 0.00000 0.15864 0.15935 1.42805 D38 2.78600 0.00038 0.00000 0.13327 0.13380 2.91980 D39 0.57417 0.00063 0.00000 0.16493 0.16541 0.73958 D40 -1.43668 0.00070 0.00000 0.17502 0.17496 -1.26172 D41 0.99487 0.00085 0.00000 0.14638 0.14720 1.14207 D42 -1.21696 0.00110 0.00000 0.17804 0.17881 -1.03815 D43 3.05537 0.00118 0.00000 0.18813 0.18836 -3.03946 D44 0.86686 -0.00051 0.00000 0.05675 0.05812 0.92498 D45 3.13303 -0.00054 0.00000 0.03277 0.03324 -3.11691 D46 -1.05867 0.00006 0.00000 0.06100 0.06201 -0.99666 D47 -1.20747 0.00000 0.00000 0.03198 0.03431 -1.17316 D48 1.05870 -0.00003 0.00000 0.00800 0.00943 1.06813 D49 -3.13300 0.00057 0.00000 0.03624 0.03820 -3.09480 D50 2.99308 -0.00016 0.00000 0.04589 0.04705 3.04013 D51 -1.02394 -0.00019 0.00000 0.02191 0.02217 -1.00177 D52 1.06754 0.00041 0.00000 0.05014 0.05094 1.11849 D53 0.27589 0.00053 0.00000 -0.15244 -0.15059 0.12530 D54 2.49006 0.00020 0.00000 -0.18245 -0.18155 2.30850 D55 -1.75920 0.00023 0.00000 -0.18445 -0.18317 -1.94237 D56 -1.86981 -0.00028 0.00000 -0.18526 -0.18410 -2.05391 D57 0.34436 -0.00062 0.00000 -0.21527 -0.21507 0.12929 D58 2.37829 -0.00058 0.00000 -0.21728 -0.21669 2.16160 D59 2.38843 -0.00012 0.00000 -0.19196 -0.19105 2.19738 D60 -1.68059 -0.00045 0.00000 -0.22197 -0.22201 -1.90260 D61 0.35334 -0.00042 0.00000 -0.22398 -0.22363 0.12971 D62 -0.15253 0.00012 0.00000 -0.00789 -0.00772 -0.16024 D63 3.00310 0.00000 0.00000 -0.01480 -0.01430 2.98880 D64 0.16578 -0.00032 0.00000 -0.01022 -0.01087 0.15492 D65 -2.98095 -0.00022 0.00000 -0.00299 -0.00354 -2.98449 D66 0.13794 -0.00040 0.00000 -0.08377 -0.08270 0.05524 D67 -1.70669 0.00051 0.00000 -0.05282 -0.05135 -1.75804 D68 1.89609 0.00009 0.00000 -0.03610 -0.03491 1.86118 D69 1.92284 -0.00080 0.00000 -0.12139 -0.12142 1.80141 D70 0.07820 0.00011 0.00000 -0.09043 -0.09007 -0.01187 D71 -2.60219 -0.00031 0.00000 -0.07372 -0.07364 -2.67583 D72 -1.73585 -0.00089 0.00000 -0.07958 -0.07963 -1.81548 D73 2.70271 0.00002 0.00000 -0.04863 -0.04828 2.65442 D74 0.02231 -0.00040 0.00000 -0.03191 -0.03185 -0.00954 D75 -1.86756 0.00024 0.00000 0.03708 0.03820 -1.82936 D76 1.25838 0.00038 0.00000 0.04468 0.04549 1.30387 D77 0.07856 0.00007 0.00000 0.02415 0.02400 0.10256 D78 -3.07869 0.00021 0.00000 0.03175 0.03129 -3.04740 D79 2.75080 -0.00022 0.00000 0.04838 0.04876 2.79957 D80 -0.40644 -0.00007 0.00000 0.05598 0.05605 -0.35039 D81 1.80665 -0.00056 0.00000 0.02735 0.02599 1.83264 D82 -1.32911 -0.00068 0.00000 0.01908 0.01771 -1.31140 D83 -0.11462 0.00056 0.00000 0.02745 0.02748 -0.08714 D84 3.03280 0.00045 0.00000 0.01918 0.01920 3.05201 D85 -2.83580 0.00021 0.00000 0.05395 0.05481 -2.78098 D86 0.31162 0.00010 0.00000 0.04568 0.04654 0.35816 Item Value Threshold Converged? Maximum Force 0.006862 0.000015 NO RMS Force 0.001037 0.000010 NO Maximum Displacement 0.363749 0.000060 NO RMS Displacement 0.087509 0.000040 NO Predicted change in Energy=-5.030016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989978 1.059353 0.591468 2 6 0 0.322549 0.915306 0.277697 3 6 0 -0.622992 3.445952 0.385768 4 6 0 -1.491854 2.378126 0.670479 5 1 0 -1.562920 0.247583 1.033059 6 1 0 -2.425594 2.571894 1.190700 7 6 0 1.033243 1.835796 -0.699707 8 1 0 2.109368 1.854529 -0.500165 9 1 0 0.927774 1.398573 -1.701422 10 6 0 0.415707 3.262996 -0.701259 11 1 0 1.198077 4.025534 -0.631901 12 1 0 -0.095140 3.447279 -1.655231 13 1 0 -0.950484 4.460772 0.595905 14 1 0 0.782664 -0.065999 0.392281 15 8 0 -0.366044 2.045957 3.745466 16 6 0 1.279254 1.874745 2.112679 17 6 0 0.828102 3.222067 2.128626 18 1 0 2.240171 1.529328 1.757173 19 1 0 1.387121 4.086862 1.797354 20 6 0 0.576354 1.161354 3.199724 21 8 0 0.702955 0.040003 3.611218 22 6 0 -0.163795 3.327768 3.221151 23 8 0 -0.745128 4.285554 3.657616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357176 0.000000 3 C 2.423396 2.703682 0.000000 4 C 1.413253 2.363509 1.405785 0.000000 5 H 1.087307 2.138088 3.395882 2.162343 0.000000 6 H 2.169759 3.336188 2.158996 1.086300 2.484246 7 C 2.522582 1.519114 2.552249 2.923635 3.502137 8 H 3.380815 2.163315 3.283794 3.822742 4.291707 9 H 3.008352 2.125266 3.309532 3.527043 3.873721 10 C 2.916014 2.545326 1.514595 2.510667 4.001942 11 H 3.883613 3.356700 2.165147 3.412605 4.966700 12 H 3.398614 3.212719 2.108152 2.915959 4.429371 13 H 3.401652 3.780503 1.086862 2.153151 4.279853 14 H 2.109111 1.089860 3.782818 3.350309 2.451672 15 O 3.363092 3.711866 3.648777 3.291402 3.467537 16 C 2.851028 2.281001 3.011554 3.164234 3.448361 17 C 3.216458 3.000444 2.278893 2.867163 3.970492 18 H 3.466065 2.498629 3.708356 3.978614 4.078077 19 H 4.033679 3.674430 2.538483 3.532438 4.901729 20 C 3.044142 2.943331 3.817875 3.486417 3.178979 21 O 3.608876 3.467452 4.874643 4.351086 3.438631 22 C 3.569807 3.836721 2.874757 3.028447 4.029000 23 O 4.457532 4.891049 3.380065 3.621998 4.884905 6 7 8 9 10 6 H 0.000000 7 C 4.009866 0.000000 8 H 4.892802 1.094630 0.000000 9 H 4.581061 1.098053 1.745588 0.000000 10 C 3.482832 1.555073 2.211946 2.176835 0.000000 11 H 4.308820 2.196979 2.358192 2.849186 1.094704 12 H 3.781088 2.187041 2.954807 2.290346 1.097719 13 H 2.469330 3.536139 4.166122 4.264110 2.232439 14 H 4.229523 2.207273 2.499006 2.559222 3.523165 15 O 3.323430 4.664948 4.918302 5.635748 4.676075 16 C 3.880974 2.823394 2.741615 3.859746 3.254413 17 C 3.448038 3.156469 3.228366 4.243151 2.860069 18 H 4.814270 2.754426 2.284391 3.701535 3.518261 19 H 4.147282 3.380509 3.283831 4.436139 2.804544 20 C 3.877821 3.983615 4.064456 4.919451 4.434002 21 O 4.696509 4.681670 4.708924 5.488205 5.391442 22 C 3.132062 4.362569 4.602814 5.398615 3.965516 23 O 3.441841 5.305674 5.598676 6.312887 4.625252 11 12 13 14 15 11 H 0.000000 12 H 1.747568 0.000000 13 H 2.512620 2.612737 0.000000 14 H 4.238179 4.160044 4.851487 0.000000 15 O 5.052380 5.586109 4.011563 4.125983 0.000000 16 C 3.487865 4.308012 3.736291 2.640617 2.324288 17 C 2.898785 3.901368 2.654618 3.718647 2.328817 18 H 3.608972 4.558148 4.485777 2.555842 3.318519 19 H 2.437371 3.811365 2.654747 4.425590 3.321749 20 C 4.824046 5.408044 4.471831 3.070944 1.403022 21 O 5.842402 6.323129 5.600819 3.221668 2.276979 22 C 4.145791 4.878329 2.965551 4.518401 1.399589 23 O 4.716314 5.417705 3.073588 5.650891 2.273151 16 17 18 19 20 16 C 0.000000 17 C 1.420939 0.000000 18 H 1.081230 2.235460 0.000000 19 H 2.237080 1.081718 2.696347 0.000000 20 C 1.478061 2.336058 2.232632 3.344037 0.000000 21 O 2.438035 3.512729 2.831714 4.487232 1.201158 22 C 2.328600 1.479406 3.340160 2.238026 2.289461 23 O 3.506701 2.438005 4.485585 2.836642 3.422953 21 22 23 21 O 0.000000 22 C 3.422398 0.000000 23 O 4.485956 1.202416 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 -0.993700 -0.789814 1.439961 2 6 0 -1.351472 -1.357322 0.260189 3 6 0 -1.310657 1.344943 0.337602 4 6 0 -0.949423 0.621934 1.487820 5 1 0 -0.497650 -1.361741 2.220390 6 1 0 -0.402095 1.119873 2.283141 7 6 0 -2.392222 -0.741008 -0.658889 8 1 0 -2.235064 -1.064789 -1.692660 9 1 0 -3.370452 -1.147141 -0.369335 10 6 0 -2.428370 0.808491 -0.532418 11 1 0 -2.420302 1.279800 -1.520436 12 1 0 -3.368762 1.122369 -0.061110 13 1 0 -1.129736 2.416323 0.311506 14 1 0 -1.214643 -2.431172 0.134022 15 8 0 2.091087 0.025799 0.377299 16 6 0 0.404709 -0.709374 -1.043251 17 6 0 0.382909 0.711385 -1.049407 18 1 0 0.026989 -1.355237 -1.823794 19 1 0 -0.004628 1.340881 -1.839131 20 6 0 1.546167 -1.129335 -0.203389 21 8 0 1.997962 -2.220424 0.016130 22 6 0 1.507470 1.159795 -0.199153 23 8 0 1.926436 2.264958 0.021947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237600 0.8318988 0.6378680 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.4147221089 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.007870 0.003166 0.005597 Ang= 1.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680553322 A.U. after 15 cycles NFock= 15 Conv=0.95D-09 -V/T= 2.0093 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 -0.028511043 0.017147483 0.008993125 2 6 0.036103167 -0.015828570 -0.008231838 3 6 -0.008192308 -0.010148512 0.002334678 4 6 0.007405155 0.007349117 -0.000544659 5 1 0.001192322 -0.000589039 -0.001022760 6 1 -0.001014782 -0.000360489 -0.001077174 7 6 -0.006357351 0.000749499 0.000497723 8 1 -0.000267951 0.000455802 0.000859004 9 1 -0.000222716 -0.000823824 0.000587759 10 6 0.001750859 0.002061606 0.001017301 11 1 -0.000255847 0.000868571 0.000632898 12 1 0.000388137 -0.000597390 -0.000546007 13 1 -0.000243161 0.000054980 -0.000174087 14 1 -0.000874209 -0.000029109 -0.000322279 15 8 0.000577620 -0.000861659 -0.001220178 16 6 -0.004978133 0.022072213 -0.000430016 17 6 0.004912571 -0.024355048 -0.000970405 18 1 0.000143736 -0.000411446 0.000966315 19 1 -0.001005453 0.000367737 -0.000141756 20 6 -0.000986490 0.002440015 -0.002011929 21 8 -0.000137862 -0.000796590 0.000292350 22 6 0.000735411 0.001705340 0.001087295 23 8 -0.000161671 -0.000470686 -0.000575358 ------------------------------------------------------------------- Cartesian Forces: Max 0.036103167 RMS 0.007899915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026205446 RMS 0.003047487 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03516 -0.00396 0.00309 0.00607 0.00899 Eigenvalues --- 0.01221 0.01315 0.01676 0.02011 0.02256 Eigenvalues --- 0.02337 0.02388 0.02708 0.02977 0.03396 Eigenvalues --- 0.03540 0.03660 0.03804 0.03891 0.04064 Eigenvalues --- 0.04187 0.04387 0.04418 0.04858 0.05710 Eigenvalues --- 0.05897 0.06321 0.06882 0.07274 0.07731 Eigenvalues --- 0.09461 0.10208 0.10282 0.10832 0.11276 Eigenvalues --- 0.11559 0.13527 0.15439 0.17694 0.19682 Eigenvalues --- 0.21113 0.21657 0.22518 0.23300 0.24179 Eigenvalues --- 0.25131 0.25384 0.26438 0.27620 0.28480 Eigenvalues --- 0.28647 0.28926 0.29054 0.29293 0.29409 Eigenvalues --- 0.29567 0.29668 0.29802 0.30008 0.30259 Eigenvalues --- 0.33615 0.75167 0.76080 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D30 D1 1 0.63666 0.58565 0.14373 -0.14156 0.10995 D13 D73 D29 D71 R2 1 -0.10592 0.09917 -0.09866 -0.09118 0.09115 RFO step: Lambda0=1.153154493D-05 Lambda=-1.06252852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.07358729 RMS(Int)= 0.00388738 Iteration 2 RMS(Cart)= 0.00451429 RMS(Int)= 0.00095517 Iteration 3 RMS(Cart)= 0.00001321 RMS(Int)= 0.00095508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56469 0.02621 0.00000 0.14735 0.14716 2.71186 R2 2.67066 -0.00485 0.00000 -0.00450 -0.00580 2.66486 R3 2.05471 -0.00060 0.00000 -0.00048 -0.00048 2.05423 R4 2.87071 -0.00479 0.00000 -0.02789 -0.02706 2.84365 R5 2.05954 -0.00038 0.00000 -0.00823 -0.00823 2.05130 R6 4.31047 -0.00093 0.00000 0.12742 0.12834 4.43881 R7 2.65655 -0.01032 0.00000 -0.07664 -0.07769 2.57886 R8 2.86217 0.00088 0.00000 0.00239 0.00251 2.86468 R9 2.05387 0.00009 0.00000 0.00430 0.00430 2.05817 R10 4.30648 0.00037 0.00000 -0.03431 -0.03519 4.27129 R11 2.05281 0.00029 0.00000 0.00311 0.00311 2.05592 R12 2.06855 -0.00010 0.00000 0.00168 0.00168 2.07023 R13 2.07502 -0.00019 0.00000 0.00006 0.00006 2.07508 R14 2.93866 0.00019 0.00000 0.01883 0.02001 2.95867 R15 2.06869 0.00046 0.00000 0.00114 0.00114 2.06983 R16 2.07439 0.00019 0.00000 0.00023 0.00023 2.07462 R17 2.65133 -0.00274 0.00000 0.00861 0.00916 2.66049 R18 2.64484 -0.00224 0.00000 -0.00624 -0.00560 2.63924 R19 2.68519 -0.01686 0.00000 -0.09112 -0.09179 2.59340 R20 2.04323 -0.00006 0.00000 -0.00073 -0.00073 2.04249 R21 2.79313 -0.00080 0.00000 -0.00851 -0.00874 2.78439 R22 2.04415 -0.00018 0.00000 0.00073 0.00073 2.04488 R23 2.79567 -0.00011 0.00000 0.00758 0.00736 2.80304 R24 2.26986 0.00083 0.00000 0.00111 0.00111 2.27097 R25 2.27224 -0.00051 0.00000 -0.00065 -0.00065 2.27159 A1 2.04362 -0.00097 0.00000 0.01997 0.01930 2.06293 A2 2.12264 -0.00084 0.00000 -0.04652 -0.04652 2.07612 A3 2.07927 0.00176 0.00000 0.03288 0.03329 2.11255 A4 2.13753 -0.00466 0.00000 -0.06742 -0.06828 2.06925 A5 2.07093 0.00324 0.00000 0.01453 0.01440 2.08534 A6 1.74670 -0.00384 0.00000 -0.04888 -0.04863 1.69807 A7 1.99953 0.00183 0.00000 0.06055 0.06171 2.06124 A8 1.63735 0.00109 0.00000 0.01463 0.01080 1.64814 A9 1.68814 0.00202 0.00000 0.02125 0.02087 1.70901 A10 2.06856 0.00354 0.00000 0.04828 0.04706 2.11562 A11 2.07585 -0.00246 0.00000 -0.01156 -0.01188 2.06397 A12 1.73558 0.00048 0.00000 0.01106 0.01280 1.74838 A13 2.04676 -0.00105 0.00000 -0.02932 -0.02781 2.01895 A14 1.67130 -0.00248 0.00000 -0.03389 -0.03608 1.63522 A15 1.70695 0.00191 0.00000 0.00560 0.00578 1.71272 A16 2.06918 0.00102 0.00000 0.00020 -0.00124 2.06793 A17 2.09263 -0.00101 0.00000 -0.00970 -0.00901 2.08362 A18 2.08605 0.00008 0.00000 0.00746 0.00820 2.09425 A19 1.93158 -0.00150 0.00000 -0.00151 -0.00066 1.93092 A20 1.87627 0.00059 0.00000 -0.02324 -0.02182 1.85445 A21 1.95085 0.00044 0.00000 0.03026 0.02646 1.97732 A22 1.84163 0.00035 0.00000 0.00054 -0.00013 1.84150 A23 1.95506 -0.00020 0.00000 -0.00845 -0.00720 1.94785 A24 1.90327 0.00038 0.00000 -0.00024 0.00083 1.90410 A25 1.96328 0.00094 0.00000 0.00353 -0.00105 1.96222 A26 1.93961 0.00015 0.00000 -0.02138 -0.01950 1.92011 A27 1.85906 -0.00086 0.00000 0.01922 0.02022 1.87928 A28 1.93416 -0.00088 0.00000 0.00391 0.00476 1.93891 A29 1.91744 0.00039 0.00000 -0.00244 -0.00081 1.91663 A30 1.84493 0.00024 0.00000 -0.00248 -0.00307 1.84187 A31 1.91204 -0.00309 0.00000 -0.01047 -0.01018 1.90186 A32 1.84906 0.00082 0.00000 -0.00046 -0.00043 1.84863 A33 1.54467 -0.00048 0.00000 0.00308 0.00304 1.54770 A34 1.76111 -0.00120 0.00000 -0.05139 -0.05126 1.70986 A35 2.20034 0.00054 0.00000 0.01567 0.01445 2.21480 A36 1.87382 0.00050 0.00000 0.01267 0.01292 1.88673 A37 2.10629 -0.00068 0.00000 -0.00749 -0.00777 2.09851 A38 1.86162 0.00369 0.00000 0.03478 0.03367 1.89529 A39 1.58711 -0.00012 0.00000 -0.02834 -0.02823 1.55888 A40 1.70201 -0.00381 0.00000 -0.00672 -0.00636 1.69566 A41 2.20251 -0.00162 0.00000 -0.00443 -0.00492 2.19759 A42 1.86389 0.00263 0.00000 0.01643 0.01687 1.88076 A43 2.11242 -0.00109 0.00000 -0.01140 -0.01129 2.10114 A44 1.87673 0.00084 0.00000 -0.00580 -0.00646 1.87027 A45 2.12486 -0.00060 0.00000 -0.00095 -0.00070 2.12416 A46 2.28156 -0.00023 0.00000 0.00689 0.00714 2.28870 A47 1.88400 -0.00099 0.00000 -0.01285 -0.01350 1.87050 A48 2.12195 0.00053 0.00000 0.01065 0.01077 2.13272 A49 2.27724 0.00047 0.00000 0.00226 0.00240 2.27964 D1 -0.62793 0.00102 0.00000 0.02297 0.02264 -0.60529 D2 2.94284 -0.00062 0.00000 -0.01307 -0.01349 2.92935 D3 1.13726 -0.00170 0.00000 -0.01319 -0.01274 1.12452 D4 2.80770 0.00092 0.00000 -0.00719 -0.00698 2.80073 D5 0.09529 -0.00073 0.00000 -0.04323 -0.04311 0.05218 D6 -1.71030 -0.00180 0.00000 -0.04336 -0.04236 -1.75265 D7 0.03091 0.00020 0.00000 -0.04427 -0.04428 -0.01336 D8 -2.82704 -0.00018 0.00000 -0.03749 -0.03775 -2.86478 D9 2.88606 -0.00014 0.00000 -0.02876 -0.02801 2.85805 D10 0.02811 -0.00052 0.00000 -0.02199 -0.02148 0.00663 D11 2.71093 -0.00294 0.00000 0.09202 0.09177 2.80270 D12 -1.56932 -0.00296 0.00000 0.07885 0.07925 -1.49008 D13 0.51873 -0.00187 0.00000 0.08156 0.08158 0.60031 D14 -0.84381 -0.00095 0.00000 0.11789 0.11732 -0.72649 D15 1.15912 -0.00098 0.00000 0.10472 0.10480 1.26392 D16 -3.03601 0.00012 0.00000 0.10743 0.10713 -2.92888 D17 0.88715 0.00206 0.00000 0.15694 0.15652 1.04367 D18 2.89008 0.00203 0.00000 0.14376 0.14400 3.03407 D19 -1.30505 0.00313 0.00000 0.14647 0.14633 -1.15873 D20 -1.06538 0.00364 0.00000 0.08719 0.08537 -0.98002 D21 2.99714 0.00308 0.00000 0.06969 0.06913 3.06628 D22 0.88559 0.00398 0.00000 0.08108 0.08008 0.96567 D23 1.09781 -0.00167 0.00000 0.01142 0.00888 1.10669 D24 -1.12285 -0.00222 0.00000 -0.00609 -0.00735 -1.13020 D25 3.04878 -0.00132 0.00000 0.00530 0.00359 3.05238 D26 3.11020 0.00063 0.00000 0.07801 0.07681 -3.09617 D27 0.88955 0.00007 0.00000 0.06050 0.06057 0.95012 D28 -1.22201 0.00097 0.00000 0.07189 0.07152 -1.15049 D29 0.62780 -0.00001 0.00000 -0.01156 -0.01255 0.61525 D30 -2.79634 0.00019 0.00000 -0.02115 -0.02199 -2.81833 D31 -2.97323 -0.00019 0.00000 -0.00185 -0.00206 -2.97529 D32 -0.11418 0.00001 0.00000 -0.01144 -0.01150 -0.12568 D33 -1.15061 0.00160 0.00000 0.00794 0.00874 -1.14187 D34 1.70843 0.00180 0.00000 -0.00165 -0.00069 1.70774 D35 -0.67361 -0.00155 0.00000 0.11572 0.11533 -0.55828 D36 -2.85383 -0.00122 0.00000 0.12443 0.12473 -2.72910 D37 1.42805 -0.00109 0.00000 0.12736 0.12711 1.55516 D38 2.91980 -0.00098 0.00000 0.10196 0.10157 3.02138 D39 0.73958 -0.00064 0.00000 0.11067 0.11098 0.85056 D40 -1.26172 -0.00052 0.00000 0.11360 0.11336 -1.14837 D41 1.14207 -0.00159 0.00000 0.12032 0.11908 1.26115 D42 -1.03815 -0.00125 0.00000 0.12903 0.12849 -0.90967 D43 -3.03946 -0.00113 0.00000 0.13195 0.13087 -2.90859 D44 0.92498 0.00321 0.00000 0.06930 0.07023 0.99521 D45 -3.11691 0.00237 0.00000 0.06233 0.06197 -3.05494 D46 -0.99666 0.00086 0.00000 0.04544 0.04576 -0.95090 D47 -1.17316 0.00006 0.00000 0.02544 0.02806 -1.14510 D48 1.06813 -0.00078 0.00000 0.01847 0.01980 1.08793 D49 -3.09480 -0.00229 0.00000 0.00157 0.00360 -3.09121 D50 3.04013 0.00130 0.00000 0.06164 0.06282 3.10295 D51 -1.00177 0.00046 0.00000 0.05467 0.05456 -0.94720 D52 1.11849 -0.00105 0.00000 0.03778 0.03836 1.15685 D53 0.12530 -0.00222 0.00000 -0.17303 -0.17365 -0.04835 D54 2.30850 -0.00200 0.00000 -0.19557 -0.19646 2.11205 D55 -1.94237 -0.00199 0.00000 -0.19776 -0.19788 -2.14026 D56 -2.05391 -0.00043 0.00000 -0.18788 -0.18780 -2.24172 D57 0.12929 -0.00020 0.00000 -0.21041 -0.21061 -0.08132 D58 2.16160 -0.00020 0.00000 -0.21261 -0.21204 1.94956 D59 2.19738 -0.00098 0.00000 -0.18344 -0.18395 2.01343 D60 -1.90260 -0.00075 0.00000 -0.20597 -0.20676 -2.10936 D61 0.12971 -0.00075 0.00000 -0.20817 -0.20818 -0.07847 D62 -0.16024 -0.00024 0.00000 0.00694 0.00665 -0.15359 D63 2.98880 -0.00023 0.00000 -0.01027 -0.01055 2.97825 D64 0.15492 0.00073 0.00000 0.00766 0.00735 0.16226 D65 -2.98449 0.00028 0.00000 -0.01908 -0.01954 -3.00403 D66 0.05524 0.00202 0.00000 -0.04039 -0.04123 0.01401 D67 -1.75804 -0.00008 0.00000 -0.02925 -0.02886 -1.78690 D68 1.86118 0.00019 0.00000 -0.02833 -0.02812 1.83306 D69 1.80141 0.00226 0.00000 -0.03016 -0.03144 1.76997 D70 -0.01187 0.00016 0.00000 -0.01902 -0.01907 -0.03094 D71 -2.67583 0.00044 0.00000 -0.01810 -0.01834 -2.69417 D72 -1.81548 0.00283 0.00000 0.01235 0.01131 -1.80417 D73 2.65442 0.00073 0.00000 0.02348 0.02367 2.67810 D74 -0.00954 0.00101 0.00000 0.02441 0.02441 0.01487 D75 -1.82936 -0.00082 0.00000 -0.00189 -0.00185 -1.83121 D76 1.30387 -0.00084 0.00000 0.01738 0.01753 1.32139 D77 0.10256 -0.00026 0.00000 -0.01920 -0.01912 0.08344 D78 -3.04740 -0.00027 0.00000 0.00006 0.00026 -3.04714 D79 2.79957 0.00065 0.00000 0.02770 0.02699 2.82656 D80 -0.35039 0.00064 0.00000 0.04696 0.04637 -0.30402 D81 1.83264 0.00189 0.00000 0.01719 0.01650 1.84914 D82 -1.31140 0.00239 0.00000 0.04715 0.04649 -1.26492 D83 -0.08714 -0.00133 0.00000 -0.02180 -0.02174 -0.10887 D84 3.05201 -0.00083 0.00000 0.00816 0.00825 3.06026 D85 -2.78098 -0.00082 0.00000 -0.02268 -0.02256 -2.80354 D86 0.35816 -0.00032 0.00000 0.00728 0.00743 0.36559 Item Value Threshold Converged? Maximum Force 0.026205 0.000015 NO RMS Force 0.003047 0.000010 NO Maximum Displacement 0.338042 0.000060 NO RMS Displacement 0.073690 0.000040 NO Predicted change in Energy=-9.205291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019111 1.085173 0.623145 2 6 0 0.355276 0.869060 0.271391 3 6 0 -0.625144 3.425007 0.385450 4 6 0 -1.495505 2.411787 0.665084 5 1 0 -1.578808 0.273850 1.081589 6 1 0 -2.435160 2.625803 1.169934 7 6 0 0.992776 1.786758 -0.736489 8 1 0 2.084858 1.744061 -0.660990 9 1 0 0.750379 1.373790 -1.724664 10 6 0 0.466316 3.258909 -0.653370 11 1 0 1.284249 3.959295 -0.453017 12 1 0 0.051566 3.561173 -1.623875 13 1 0 -0.948521 4.448395 0.570724 14 1 0 0.797748 -0.110557 0.422669 15 8 0 -0.371698 2.010710 3.721615 16 6 0 1.310913 1.945918 2.127341 17 6 0 0.799860 3.219582 2.127860 18 1 0 2.284475 1.637473 1.773427 19 1 0 1.315568 4.110540 1.794408 20 6 0 0.627721 1.178073 3.183121 21 8 0 0.810534 0.063725 3.594215 22 6 0 -0.214882 3.299481 3.206796 23 8 0 -0.853998 4.233327 3.612314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435053 0.000000 3 C 2.384645 2.739909 0.000000 4 C 1.410182 2.441392 1.364676 0.000000 5 H 1.087050 2.179766 3.365097 2.179722 0.000000 6 H 2.162802 3.417611 2.128451 1.087947 2.504561 7 C 2.527551 1.504792 2.561303 2.923459 3.493901 8 H 3.423121 2.150910 3.356296 3.875994 4.315154 9 H 2.954083 2.096448 3.248406 3.439816 3.809205 10 C 2.925937 2.564935 1.515922 2.510912 4.012878 11 H 3.837208 3.307160 2.152736 3.372235 4.912700 12 H 3.510843 3.306319 2.124586 2.992299 4.558964 13 H 3.364371 3.821142 1.089138 2.110893 4.252655 14 H 2.184248 1.085502 3.811328 3.417601 2.495990 15 O 3.297920 3.706198 3.632419 3.281187 3.382830 16 C 2.903876 2.348918 2.995029 3.198626 3.498556 17 C 3.182534 3.028050 2.260271 2.839181 3.928114 18 H 3.541449 2.562885 3.686142 4.014503 4.154885 19 H 3.996926 3.707955 2.494289 3.473221 4.858571 20 C 3.045351 2.940729 3.800703 3.517193 3.178494 21 O 3.635686 3.449200 4.863698 4.405793 3.473672 22 C 3.496455 3.853393 2.853780 2.981325 3.940970 23 O 4.344337 4.893098 3.334428 3.523593 4.754722 6 7 8 9 10 6 H 0.000000 7 C 4.011134 0.000000 8 H 4.955837 1.095521 0.000000 9 H 4.482622 1.098084 1.746235 0.000000 10 C 3.484799 1.565661 2.216867 2.186787 0.000000 11 H 4.271555 2.210255 2.364632 2.930348 1.095307 12 H 3.855398 2.195877 2.891940 2.298509 1.097843 13 H 2.427137 3.544256 4.246402 4.196221 2.216990 14 H 4.300903 2.231925 2.504112 2.610856 3.552606 15 O 3.338756 4.667616 5.031203 5.597025 4.626096 16 C 3.925803 2.885839 2.900781 3.934396 3.188988 17 C 3.425719 3.208535 3.406768 4.272159 2.801435 18 H 4.859625 2.826739 2.444912 3.828789 3.438619 19 H 4.081957 3.451028 3.495856 4.493674 2.727292 20 C 3.940823 3.983354 4.149793 4.913218 4.367447 21 O 4.793319 4.664446 4.749126 5.478172 5.326318 22 C 3.087440 4.392752 4.761083 5.381386 3.920020 23 O 3.324068 5.320561 5.752778 6.263731 4.570425 11 12 13 14 15 11 H 0.000000 12 H 1.746115 0.000000 13 H 2.504501 2.569748 0.000000 14 H 4.191325 4.269278 4.884201 0.000000 15 O 4.895580 5.581877 4.025314 4.092728 0.000000 16 C 3.273017 4.273947 3.713554 2.719988 2.318854 17 C 2.728137 3.840852 2.644142 3.741324 2.318184 18 H 3.368732 4.497573 4.449723 2.662802 3.315117 19 H 2.252726 3.685670 2.595697 4.468496 3.312141 20 C 4.624686 5.396140 4.472601 3.051159 1.407870 21 O 5.637371 6.327451 5.609019 3.176356 2.281370 22 C 4.009611 4.845086 2.967676 4.517205 1.396626 23 O 4.601534 5.356260 3.050649 5.636615 2.276969 16 17 18 19 20 16 C 0.000000 17 C 1.372368 0.000000 18 H 1.080841 2.198357 0.000000 19 H 2.190081 1.082104 2.656178 0.000000 20 C 1.473434 2.304554 2.223313 3.316778 0.000000 21 O 2.438185 3.479906 2.822137 4.457698 1.201744 22 C 2.307684 1.483303 3.326200 2.234935 2.282743 23 O 3.481985 2.442648 4.468778 2.833174 3.422612 21 22 23 21 O 0.000000 22 C 3.416385 0.000000 23 O 4.489607 1.202074 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 -0.956206 -0.670043 1.494739 2 6 0 -1.356076 -1.387526 0.318006 3 6 0 -1.299196 1.351490 0.277243 4 6 0 -0.945263 0.739196 1.444363 5 1 0 -0.444324 -1.206508 2.289635 6 1 0 -0.410467 1.296573 2.210491 7 6 0 -2.423806 -0.792210 -0.559462 8 1 0 -2.392030 -1.235379 -1.560840 9 1 0 -3.384601 -1.105618 -0.130000 10 6 0 -2.375232 0.771552 -0.619328 11 1 0 -2.235822 1.122497 -1.647482 12 1 0 -3.338559 1.186487 -0.295152 13 1 0 -1.139903 2.425329 0.189396 14 1 0 -1.185955 -2.458123 0.261481 15 8 0 2.075182 0.011516 0.389099 16 6 0 0.416221 -0.704795 -1.064115 17 6 0 0.389267 0.667305 -1.060594 18 1 0 0.034323 -1.359383 -1.834755 19 1 0 0.000960 1.296537 -1.850678 20 6 0 1.527945 -1.143067 -0.202143 21 8 0 1.973368 -2.237221 0.018339 22 6 0 1.505469 1.139563 -0.205460 23 8 0 1.901154 2.251804 0.021113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185721 0.8407470 0.6433810 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.5241761224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.017161 -0.000630 0.001707 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680233819 A.U. after 16 cycles NFock= 16 Conv=0.38D-09 -V/T= 2.0092 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 0.036040485 -0.007530116 -0.007336205 2 6 -0.039892463 0.007957230 0.011166291 3 6 0.009578137 0.021898623 -0.009312024 4 6 -0.009302293 -0.021080753 0.006676979 5 1 -0.000804888 0.001389922 -0.000119147 6 1 -0.000180279 -0.000661018 -0.001432556 7 6 0.001548932 0.002340228 -0.002365080 8 1 0.000097032 0.001059316 0.000121759 9 1 0.000445832 0.000454411 -0.000838750 10 6 0.001349203 -0.003835325 0.001852401 11 1 0.000173209 -0.000322428 -0.000642676 12 1 -0.000362726 -0.001288945 0.000158475 13 1 0.001175403 -0.000208341 0.000588460 14 1 -0.000745843 -0.001107401 -0.000736577 15 8 0.001486798 -0.001271477 -0.000021914 16 6 0.006044874 -0.011200996 -0.002200059 17 6 -0.002048822 0.014235099 0.004701404 18 1 0.000134265 -0.000807174 -0.000949318 19 1 -0.001335988 0.000529092 0.000331667 20 6 -0.002540561 -0.000650664 0.002504768 21 8 -0.000602656 0.000771552 -0.000660633 22 6 -0.000937056 -0.000186714 -0.002308213 23 8 0.000679403 -0.000484120 0.000820948 ------------------------------------------------------------------- Cartesian Forces: Max 0.039892463 RMS 0.008422833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033312360 RMS 0.003559991 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03831 -0.01380 0.00102 0.00599 0.00893 Eigenvalues --- 0.01208 0.01263 0.01736 0.02014 0.02176 Eigenvalues --- 0.02316 0.02375 0.02723 0.02948 0.03384 Eigenvalues --- 0.03537 0.03646 0.03810 0.03909 0.04075 Eigenvalues --- 0.04186 0.04395 0.04408 0.04854 0.05685 Eigenvalues --- 0.05924 0.06409 0.06878 0.07264 0.07769 Eigenvalues --- 0.09409 0.10203 0.10260 0.11135 0.11224 Eigenvalues --- 0.11590 0.13687 0.15489 0.18030 0.19709 Eigenvalues --- 0.21125 0.21662 0.22510 0.23427 0.25049 Eigenvalues --- 0.25252 0.26175 0.27483 0.28314 0.28490 Eigenvalues --- 0.28855 0.29041 0.29148 0.29308 0.29425 Eigenvalues --- 0.29589 0.29783 0.29840 0.30146 0.30872 Eigenvalues --- 0.33942 0.75167 0.76085 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D35 D73 1 -0.57909 -0.56738 0.15613 -0.14112 -0.13270 D37 D4 D36 R1 D29 1 -0.13061 -0.12430 -0.12385 0.12023 0.11147 RFO step: Lambda0=7.805562890D-04 Lambda=-1.50304152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.05034855 RMS(Int)= 0.00102771 Iteration 2 RMS(Cart)= 0.00123169 RMS(Int)= 0.00036773 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00036773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71186 -0.03331 0.00000 -0.09546 -0.09620 2.61566 R2 2.66486 -0.00147 0.00000 -0.03417 -0.03502 2.62984 R3 2.05423 -0.00067 0.00000 -0.00073 -0.00073 2.05349 R4 2.84365 0.00560 0.00000 0.02068 0.02069 2.86434 R5 2.05130 0.00059 0.00000 0.00437 0.00437 2.05567 R6 4.43881 0.00038 0.00000 -0.18923 -0.18944 4.24937 R7 2.57886 0.01868 0.00000 0.08632 0.08624 2.66510 R8 2.86468 -0.00188 0.00000 -0.00381 -0.00352 2.86116 R9 2.05817 -0.00044 0.00000 -0.00378 -0.00378 2.05439 R10 4.27129 0.00088 0.00000 -0.15006 -0.14959 4.12170 R11 2.05592 -0.00064 0.00000 -0.00321 -0.00321 2.05271 R12 2.07023 0.00006 0.00000 0.00068 0.00068 2.07092 R13 2.07508 0.00048 0.00000 0.00086 0.00086 2.07594 R14 2.95867 -0.00249 0.00000 -0.00386 -0.00338 2.95530 R15 2.06983 -0.00019 0.00000 0.00106 0.00106 2.07089 R16 2.07462 -0.00036 0.00000 -0.00217 -0.00217 2.07245 R17 2.66049 -0.00115 0.00000 -0.01344 -0.01329 2.64720 R18 2.63924 0.00156 0.00000 0.00644 0.00642 2.64566 R19 2.59340 0.01103 0.00000 0.04542 0.04572 2.63912 R20 2.04249 0.00066 0.00000 0.00235 0.00235 2.04484 R21 2.78439 0.00153 0.00000 0.01716 0.01726 2.80165 R22 2.04488 -0.00030 0.00000 -0.00181 -0.00181 2.04307 R23 2.80304 -0.00064 0.00000 -0.00124 -0.00139 2.80164 R24 2.27097 -0.00103 0.00000 -0.00118 -0.00118 2.26978 R25 2.27159 -0.00046 0.00000 -0.00182 -0.00182 2.26977 A1 2.06293 0.00528 0.00000 0.00740 0.00660 2.06953 A2 2.07612 -0.00102 0.00000 0.02227 0.02260 2.09871 A3 2.11255 -0.00383 0.00000 -0.02918 -0.02875 2.08381 A4 2.06925 0.00316 0.00000 -0.00952 -0.01016 2.05909 A5 2.08534 -0.00287 0.00000 0.00332 0.00290 2.08823 A6 1.69807 0.00284 0.00000 0.00116 0.00152 1.69959 A7 2.06124 -0.00065 0.00000 -0.01053 -0.01052 2.05072 A8 1.64814 -0.00129 0.00000 0.03860 0.03786 1.68600 A9 1.70901 -0.00056 0.00000 0.00349 0.00408 1.71310 A10 2.11562 -0.00532 0.00000 -0.02861 -0.02844 2.08717 A11 2.06397 0.00393 0.00000 0.00516 0.00474 2.06871 A12 1.74838 -0.00297 0.00000 -0.00507 -0.00487 1.74351 A13 2.01895 0.00173 0.00000 0.02180 0.02211 2.04106 A14 1.63522 0.00331 0.00000 0.00369 0.00298 1.63820 A15 1.71272 -0.00114 0.00000 0.00598 0.00612 1.71885 A16 2.06793 -0.00217 0.00000 0.00587 0.00573 2.07366 A17 2.08362 0.00066 0.00000 0.01379 0.01376 2.09737 A18 2.09425 0.00166 0.00000 -0.01777 -0.01764 2.07661 A19 1.93092 0.00115 0.00000 0.00664 0.00728 1.93820 A20 1.85445 -0.00090 0.00000 -0.00593 -0.00592 1.84853 A21 1.97732 0.00123 0.00000 -0.00011 -0.00118 1.97614 A22 1.84150 0.00022 0.00000 0.00202 0.00188 1.84338 A23 1.94785 -0.00135 0.00000 -0.00035 -0.00041 1.94745 A24 1.90410 -0.00043 0.00000 -0.00260 -0.00194 1.90216 A25 1.96222 -0.00151 0.00000 -0.00673 -0.00738 1.95484 A26 1.92011 -0.00010 0.00000 -0.00562 -0.00573 1.91438 A27 1.87928 0.00158 0.00000 0.01735 0.01783 1.89711 A28 1.93891 0.00179 0.00000 -0.00188 -0.00168 1.93723 A29 1.91663 -0.00169 0.00000 0.00058 0.00070 1.91733 A30 1.84187 0.00001 0.00000 -0.00277 -0.00285 1.83902 A31 1.90186 0.00240 0.00000 0.00870 0.00868 1.91054 A32 1.84863 0.00071 0.00000 0.03578 0.03537 1.88400 A33 1.54770 0.00057 0.00000 0.00135 0.00111 1.54881 A34 1.70986 -0.00129 0.00000 0.01477 0.01552 1.72538 A35 2.21480 0.00015 0.00000 0.00491 0.00397 2.21876 A36 1.88673 -0.00080 0.00000 -0.01293 -0.01330 1.87343 A37 2.09851 0.00062 0.00000 -0.01436 -0.01457 2.08395 A38 1.89529 -0.00393 0.00000 -0.02618 -0.02588 1.86941 A39 1.55888 -0.00011 0.00000 -0.00045 -0.00021 1.55867 A40 1.69566 0.00339 0.00000 0.00190 0.00141 1.69707 A41 2.19759 0.00226 0.00000 0.00527 0.00443 2.20202 A42 1.88076 -0.00193 0.00000 -0.00311 -0.00275 1.87801 A43 2.10114 0.00014 0.00000 0.01040 0.01041 2.11155 A44 1.87027 -0.00023 0.00000 0.00709 0.00715 1.87742 A45 2.12416 0.00000 0.00000 0.00110 0.00107 2.12523 A46 2.28870 0.00024 0.00000 -0.00822 -0.00826 2.28044 A47 1.87050 0.00071 0.00000 0.00430 0.00398 1.87448 A48 2.13272 -0.00097 0.00000 -0.00541 -0.00525 2.12747 A49 2.27964 0.00027 0.00000 0.00112 0.00128 2.28091 D1 -0.60529 0.00059 0.00000 -0.05376 -0.05332 -0.65861 D2 2.92935 0.00171 0.00000 -0.00472 -0.00439 2.92496 D3 1.12452 0.00139 0.00000 -0.01042 -0.01093 1.11359 D4 2.80073 -0.00054 0.00000 -0.05120 -0.05072 2.75001 D5 0.05218 0.00058 0.00000 -0.00216 -0.00179 0.05039 D6 -1.75265 0.00027 0.00000 -0.00787 -0.00833 -1.76098 D7 -0.01336 -0.00069 0.00000 0.00730 0.00763 -0.00573 D8 -2.86478 -0.00154 0.00000 0.00317 0.00349 -2.86129 D9 2.85805 0.00095 0.00000 0.01296 0.01312 2.87117 D10 0.00663 0.00010 0.00000 0.00883 0.00898 0.01560 D11 2.80270 0.00155 0.00000 0.09734 0.09723 2.89993 D12 -1.49008 0.00188 0.00000 0.09973 0.09974 -1.39033 D13 0.60031 0.00146 0.00000 0.09253 0.09278 0.69309 D14 -0.72649 -0.00007 0.00000 0.05212 0.05240 -0.67409 D15 1.26392 0.00026 0.00000 0.05451 0.05491 1.31883 D16 -2.92888 -0.00016 0.00000 0.04730 0.04795 -2.88093 D17 1.04367 -0.00156 0.00000 0.07579 0.07607 1.11973 D18 3.03407 -0.00123 0.00000 0.07818 0.07858 3.11266 D19 -1.15873 -0.00165 0.00000 0.07098 0.07162 -1.08711 D20 -0.98002 -0.00207 0.00000 -0.04829 -0.04880 -1.02882 D21 3.06628 -0.00257 0.00000 -0.06093 -0.06100 3.00528 D22 0.96567 -0.00321 0.00000 -0.04742 -0.04734 0.91832 D23 1.10669 0.00137 0.00000 -0.05046 -0.05127 1.05543 D24 -1.13020 0.00087 0.00000 -0.06309 -0.06346 -1.19366 D25 3.05238 0.00023 0.00000 -0.04958 -0.04981 3.00257 D26 -3.09617 0.00035 0.00000 -0.05283 -0.05314 3.13387 D27 0.95012 -0.00015 0.00000 -0.06546 -0.06534 0.88478 D28 -1.15049 -0.00079 0.00000 -0.05195 -0.05168 -1.20217 D29 0.61525 -0.00075 0.00000 -0.00225 -0.00212 0.61313 D30 -2.81833 -0.00007 0.00000 0.00732 0.00728 -2.81105 D31 -2.97529 0.00063 0.00000 -0.00063 -0.00027 -2.97556 D32 -0.12568 0.00131 0.00000 0.00895 0.00913 -0.11655 D33 -1.14187 -0.00122 0.00000 0.00508 0.00559 -1.13628 D34 1.70774 -0.00054 0.00000 0.01465 0.01499 1.72272 D35 -0.55828 0.00365 0.00000 0.04930 0.04926 -0.50902 D36 -2.72910 0.00249 0.00000 0.06083 0.06092 -2.66818 D37 1.55516 0.00167 0.00000 0.05754 0.05755 1.61271 D38 3.02138 0.00172 0.00000 0.05133 0.05138 3.07276 D39 0.85056 0.00055 0.00000 0.06286 0.06304 0.91359 D40 -1.14837 -0.00026 0.00000 0.05957 0.05967 -1.08869 D41 1.26115 0.00106 0.00000 0.03933 0.03928 1.30044 D42 -0.90967 -0.00010 0.00000 0.05087 0.05094 -0.85873 D43 -2.90859 -0.00092 0.00000 0.04757 0.04758 -2.86101 D44 0.99521 -0.00411 0.00000 -0.06568 -0.06471 0.93049 D45 -3.05494 -0.00268 0.00000 -0.06662 -0.06612 -3.12107 D46 -0.95090 -0.00235 0.00000 -0.05608 -0.05555 -1.00645 D47 -1.14510 0.00112 0.00000 -0.03607 -0.03517 -1.18027 D48 1.08793 0.00255 0.00000 -0.03702 -0.03658 1.05136 D49 -3.09121 0.00288 0.00000 -0.02647 -0.02601 -3.11721 D50 3.10295 -0.00112 0.00000 -0.05988 -0.05927 3.04368 D51 -0.94720 0.00031 0.00000 -0.06082 -0.06067 -1.00788 D52 1.15685 0.00064 0.00000 -0.05028 -0.05010 1.10674 D53 -0.04835 0.00159 0.00000 -0.06542 -0.06495 -0.11330 D54 2.11205 0.00169 0.00000 -0.07919 -0.07906 2.03299 D55 -2.14026 0.00173 0.00000 -0.08334 -0.08312 -2.22337 D56 -2.24172 0.00015 0.00000 -0.07400 -0.07351 -2.31523 D57 -0.08132 0.00025 0.00000 -0.08777 -0.08763 -0.16894 D58 1.94956 0.00029 0.00000 -0.09192 -0.09168 1.85788 D59 2.01343 0.00093 0.00000 -0.07468 -0.07438 1.93905 D60 -2.10936 0.00103 0.00000 -0.08845 -0.08850 -2.19785 D61 -0.07847 0.00107 0.00000 -0.09260 -0.09255 -0.17103 D62 -0.15359 0.00050 0.00000 0.02001 0.02013 -0.13346 D63 2.97825 0.00057 0.00000 0.01693 0.01710 2.99535 D64 0.16226 -0.00068 0.00000 -0.02172 -0.02182 0.14045 D65 -3.00403 -0.00053 0.00000 -0.02157 -0.02166 -3.02569 D66 0.01401 -0.00341 0.00000 0.03314 0.03378 0.04780 D67 -1.78690 -0.00120 0.00000 0.05256 0.05304 -1.73386 D68 1.83306 -0.00203 0.00000 0.02309 0.02368 1.85674 D69 1.76997 -0.00201 0.00000 0.06629 0.06653 1.83650 D70 -0.03094 0.00020 0.00000 0.08571 0.08578 0.05484 D71 -2.69417 -0.00063 0.00000 0.05623 0.05642 -2.63775 D72 -1.80417 -0.00197 0.00000 0.00686 0.00709 -1.79708 D73 2.67810 0.00025 0.00000 0.02628 0.02635 2.70445 D74 0.01487 -0.00058 0.00000 -0.00319 -0.00301 0.01186 D75 -1.83121 -0.00009 0.00000 -0.05165 -0.05143 -1.88265 D76 1.32139 -0.00017 0.00000 -0.04825 -0.04812 1.27327 D77 0.08344 -0.00004 0.00000 -0.01039 -0.01054 0.07290 D78 -3.04714 -0.00012 0.00000 -0.00699 -0.00723 -3.05437 D79 2.82656 -0.00010 0.00000 -0.05949 -0.05913 2.76743 D80 -0.30402 -0.00018 0.00000 -0.05609 -0.05582 -0.35983 D81 1.84914 -0.00234 0.00000 -0.01193 -0.01188 1.83726 D82 -1.26492 -0.00248 0.00000 -0.01199 -0.01193 -1.27685 D83 -0.10887 0.00109 0.00000 0.01650 0.01628 -0.09260 D84 3.06026 0.00095 0.00000 0.01644 0.01622 3.07648 D85 -2.80354 -0.00043 0.00000 -0.00965 -0.00957 -2.81311 D86 0.36559 -0.00057 0.00000 -0.00971 -0.00963 0.35596 Item Value Threshold Converged? Maximum Force 0.033312 0.000015 NO RMS Force 0.003560 0.000010 NO Maximum Displacement 0.210623 0.000060 NO RMS Displacement 0.050258 0.000040 NO Predicted change in Energy=-6.731135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948371 1.051074 0.638080 2 6 0 0.383604 0.879828 0.302853 3 6 0 -0.598803 3.427833 0.422995 4 6 0 -1.458642 2.344398 0.698352 5 1 0 -1.509683 0.234906 1.084885 6 1 0 -2.402474 2.536030 1.200735 7 6 0 0.975753 1.796844 -0.748770 8 1 0 2.069909 1.735559 -0.753473 9 1 0 0.652708 1.392211 -1.717637 10 6 0 0.483014 3.275922 -0.625324 11 1 0 1.316418 3.949574 -0.396066 12 1 0 0.088832 3.618915 -1.589542 13 1 0 -0.953660 4.435936 0.622177 14 1 0 0.853826 -0.090716 0.445235 15 8 0 -0.393005 2.060054 3.710907 16 6 0 1.267115 1.926917 2.085975 17 6 0 0.789193 3.239128 2.094852 18 1 0 2.245408 1.590272 1.768929 19 1 0 1.316896 4.112768 1.738257 20 6 0 0.556241 1.190488 3.158516 21 8 0 0.699076 0.069381 3.565207 22 6 0 -0.213027 3.343903 3.182316 23 8 0 -0.830917 4.290107 3.589221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384146 0.000000 3 C 2.411938 2.733475 0.000000 4 C 1.391653 2.386473 1.410311 0.000000 5 H 1.086662 2.147564 3.385643 2.145220 0.000000 6 H 2.153158 3.363247 2.157179 1.086246 2.470965 7 C 2.486319 1.515741 2.551938 2.884486 3.461117 8 H 3.393369 2.166039 3.371927 3.863827 4.294764 9 H 2.868663 2.101745 3.208167 3.346858 3.724166 10 C 2.931724 2.571510 1.514060 2.527822 4.017889 11 H 3.820998 3.283591 2.147358 3.387521 4.896817 12 H 3.554138 3.342252 2.135336 3.041961 4.599927 13 H 3.384904 3.812630 1.087138 2.152984 4.262852 14 H 2.142146 1.087813 3.806680 3.367693 2.470092 15 O 3.281575 3.689293 3.567007 3.208102 3.387348 16 C 2.787809 2.248669 2.915459 3.086995 3.402306 17 C 3.151015 2.990328 2.181112 2.793477 3.915381 18 H 3.430711 2.473949 3.643858 3.928718 4.050388 19 H 3.964315 3.658322 2.422592 3.451397 4.842959 20 C 2.938689 2.877694 3.717918 3.382849 3.079143 21 O 3.499411 3.376285 4.778827 4.248566 3.325359 22 C 3.502990 3.836527 2.787422 2.953074 3.968173 23 O 4.383419 4.889302 3.289739 3.540755 4.814258 6 7 8 9 10 6 H 0.000000 7 C 3.969809 0.000000 8 H 4.945897 1.095881 0.000000 9 H 4.377139 1.098539 1.748130 0.000000 10 C 3.493991 1.563875 2.215260 2.184104 0.000000 11 H 4.286961 2.207872 2.365872 2.954177 1.095868 12 H 3.894212 2.193963 2.858446 2.300560 1.096696 13 H 2.458340 3.544988 4.280937 4.161659 2.228435 14 H 4.251360 2.236827 2.500207 2.630121 3.552161 15 O 3.250458 4.672419 5.109005 5.568538 4.587880 16 C 3.823683 2.852646 2.956952 3.889842 3.128222 17 C 3.388293 3.193928 3.466109 4.238491 2.737601 18 H 4.777040 2.827279 2.532671 3.838237 3.417586 19 H 4.075382 3.415434 3.525177 4.448121 2.642382 20 C 3.794388 3.976247 4.229888 4.881277 4.321092 21 O 4.614618 4.655220 4.827663 5.446143 5.281017 22 C 3.061536 4.388625 4.825869 5.344917 3.871333 23 O 3.354317 5.319642 5.813734 6.225888 4.529611 11 12 13 14 15 11 H 0.000000 12 H 1.743757 0.000000 13 H 2.535078 2.577986 0.000000 14 H 4.152796 4.299639 4.877386 0.000000 15 O 4.833181 5.545897 3.936928 4.104267 0.000000 16 C 3.202203 4.214337 3.656464 2.633187 2.326827 17 C 2.643364 3.769550 2.576560 3.716621 2.323669 18 H 3.334146 4.477225 4.432480 2.552329 3.309561 19 H 2.140553 3.581380 2.550588 4.422173 3.320955 20 C 4.563493 5.353483 4.386998 3.015283 1.400839 21 O 5.579309 6.288325 5.519037 3.127907 2.275225 22 C 3.938383 4.789299 2.880172 4.519557 1.400025 23 O 4.539771 5.302454 2.973161 5.649302 2.275898 16 17 18 19 20 16 C 0.000000 17 C 1.396562 0.000000 18 H 1.082084 2.223851 0.000000 19 H 2.213895 1.081146 2.688133 0.000000 20 C 1.482569 2.320037 2.223525 3.336982 0.000000 21 O 2.441564 3.495334 2.816179 4.479780 1.201117 22 C 2.323926 1.482566 3.334185 2.239894 2.286818 23 O 3.499451 2.441813 4.479548 2.840883 3.423062 21 22 23 21 O 0.000000 22 C 3.420677 0.000000 23 O 4.489542 1.201109 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 -0.939662 -0.776011 1.416901 2 6 0 -1.369661 -1.359257 0.237586 3 6 0 -1.201213 1.367041 0.341558 4 6 0 -0.854021 0.611538 1.480702 5 1 0 -0.445700 -1.376323 2.176152 6 1 0 -0.285837 1.087492 2.274784 7 6 0 -2.469968 -0.664313 -0.539490 8 1 0 -2.553974 -1.072223 -1.553151 9 1 0 -3.408963 -0.929993 -0.035019 10 6 0 -2.324285 0.892671 -0.556249 11 1 0 -2.162588 1.260943 -1.575639 12 1 0 -3.260225 1.357948 -0.224169 13 1 0 -0.985799 2.432622 0.339813 14 1 0 -1.253197 -2.431206 0.093719 15 8 0 2.075160 -0.043235 0.347965 16 6 0 0.334651 -0.676230 -1.060607 17 6 0 0.366504 0.719627 -1.029707 18 1 0 -0.049899 -1.303328 -1.854190 19 1 0 -0.035560 1.383800 -1.782100 20 6 0 1.462849 -1.162432 -0.230675 21 8 0 1.868168 -2.276232 -0.036130 22 6 0 1.523233 1.123308 -0.194829 23 8 0 1.965568 2.211293 0.056747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322390 0.8619149 0.6519254 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.6030880995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.022260 -0.007584 0.015888 Ang= -3.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681719384 A.U. after 16 cycles NFock= 16 Conv=0.34D-09 -V/T= 2.0092 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 -0.011073797 -0.002722930 0.005314794 2 6 0.010598133 0.004456688 0.001254210 3 6 -0.003289072 -0.008812608 0.004000729 4 6 0.001443007 0.012491203 -0.004149481 5 1 -0.000088386 -0.000432822 0.000103923 6 1 -0.001251881 -0.000886376 -0.001529745 7 6 0.000875997 0.000307617 -0.001695321 8 1 -0.000447183 0.001038927 0.001093372 9 1 0.000488678 0.000444701 -0.000327459 10 6 0.002155909 -0.002217430 -0.000353479 11 1 0.000164080 -0.000319142 -0.001610235 12 1 -0.001228803 -0.001418921 -0.000439009 13 1 -0.000001136 0.000155163 -0.000256971 14 1 -0.000840146 0.000024487 -0.001725430 15 8 -0.000539637 0.000113294 -0.001359516 16 6 0.001820046 -0.006937803 -0.001479635 17 6 -0.005812629 0.001257273 -0.003301666 18 1 0.000611648 0.001434810 0.000823207 19 1 0.000933076 0.000756235 0.004029959 20 6 0.004422784 0.002771218 0.001139216 21 8 -0.001002706 -0.001342886 -0.000254496 22 6 0.002084044 -0.000600030 -0.000119407 23 8 -0.000022025 0.000439332 0.000842441 ------------------------------------------------------------------- Cartesian Forces: Max 0.012491203 RMS 0.003326005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010867776 RMS 0.001427063 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04274 -0.00129 0.00153 0.00638 0.00973 Eigenvalues --- 0.01218 0.01352 0.01734 0.02019 0.02200 Eigenvalues --- 0.02353 0.02384 0.02729 0.02993 0.03387 Eigenvalues --- 0.03543 0.03664 0.03836 0.03922 0.04096 Eigenvalues --- 0.04212 0.04405 0.04410 0.04871 0.05729 Eigenvalues --- 0.05944 0.06559 0.06881 0.07285 0.07775 Eigenvalues --- 0.09431 0.10211 0.10272 0.11210 0.11311 Eigenvalues --- 0.11655 0.13766 0.15493 0.18127 0.19741 Eigenvalues --- 0.21146 0.21688 0.22536 0.23400 0.25063 Eigenvalues --- 0.25331 0.26238 0.27499 0.28470 0.28616 Eigenvalues --- 0.28907 0.29048 0.29303 0.29363 0.29470 Eigenvalues --- 0.29605 0.29793 0.29923 0.30213 0.32695 Eigenvalues --- 0.34716 0.75170 0.76092 Eigenvectors required to have negative eigenvalues: R6 R10 D30 D4 R1 1 -0.60863 -0.58082 0.15094 -0.13998 0.12256 D73 D35 D29 D1 D71 1 -0.11667 -0.11619 0.11053 -0.10729 0.10631 RFO step: Lambda0=3.007726243D-04 Lambda=-2.84246249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06146218 RMS(Int)= 0.00268807 Iteration 2 RMS(Cart)= 0.00313664 RMS(Int)= 0.00067445 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00067444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 0.01087 0.00000 0.01057 0.00996 2.62562 R2 2.62984 0.00265 0.00000 0.01735 0.01680 2.64664 R3 2.05349 0.00041 0.00000 0.00001 0.00001 2.05350 R4 2.86434 -0.00027 0.00000 -0.00273 -0.00281 2.86153 R5 2.05567 -0.00061 0.00000 -0.00048 -0.00048 2.05519 R6 4.24937 -0.00156 0.00000 0.10946 0.10930 4.35867 R7 2.66510 -0.00681 0.00000 -0.02175 -0.02167 2.64343 R8 2.86116 0.00267 0.00000 -0.00025 0.00020 2.86136 R9 2.05439 0.00010 0.00000 0.00018 0.00018 2.05457 R10 4.12170 0.00207 0.00000 0.08571 0.08592 4.20762 R11 2.05271 0.00022 0.00000 0.00106 0.00106 2.05377 R12 2.07092 -0.00051 0.00000 -0.00073 -0.00073 2.07019 R13 2.07594 -0.00002 0.00000 -0.00041 -0.00041 2.07552 R14 2.95530 -0.00350 0.00000 -0.00791 -0.00745 2.94785 R15 2.07089 -0.00041 0.00000 -0.00066 -0.00066 2.07023 R16 2.07245 0.00038 0.00000 0.00171 0.00171 2.07416 R17 2.64720 0.00034 0.00000 0.00237 0.00260 2.64980 R18 2.64566 -0.00022 0.00000 -0.00373 -0.00359 2.64208 R19 2.63912 0.00292 0.00000 -0.01420 -0.01434 2.62478 R20 2.04484 -0.00013 0.00000 -0.00160 -0.00160 2.04325 R21 2.80165 -0.00195 0.00000 -0.00857 -0.00855 2.79310 R22 2.04307 -0.00026 0.00000 0.00160 0.00160 2.04467 R23 2.80164 -0.00149 0.00000 0.00090 0.00075 2.80239 R24 2.26978 0.00105 0.00000 0.00098 0.00098 2.27076 R25 2.26977 0.00064 0.00000 0.00070 0.00070 2.27047 A1 2.06953 -0.00279 0.00000 0.00722 0.00618 2.07571 A2 2.09871 0.00132 0.00000 -0.00388 -0.00350 2.09522 A3 2.08381 0.00160 0.00000 -0.00007 0.00052 2.08433 A4 2.05909 -0.00036 0.00000 0.02900 0.02763 2.08673 A5 2.08823 0.00046 0.00000 -0.00474 -0.00500 2.08323 A6 1.69959 0.00102 0.00000 0.00434 0.00547 1.70506 A7 2.05072 -0.00061 0.00000 -0.00698 -0.00623 2.04449 A8 1.68600 0.00078 0.00000 -0.05330 -0.05418 1.63182 A9 1.71310 -0.00063 0.00000 0.00857 0.00864 1.72173 A10 2.08717 0.00124 0.00000 -0.00973 -0.01016 2.07701 A11 2.06871 -0.00191 0.00000 0.00478 0.00434 2.07305 A12 1.74351 0.00224 0.00000 -0.01269 -0.01180 1.73171 A13 2.04106 0.00013 0.00000 -0.00158 -0.00076 2.04030 A14 1.63820 -0.00137 0.00000 0.02767 0.02640 1.66460 A15 1.71885 0.00036 0.00000 0.00018 0.00049 1.71933 A16 2.07366 0.00039 0.00000 -0.00406 -0.00448 2.06918 A17 2.09737 -0.00118 0.00000 -0.00559 -0.00558 2.09179 A18 2.07661 0.00082 0.00000 0.01659 0.01672 2.09333 A19 1.93820 0.00025 0.00000 -0.01235 -0.01094 1.92727 A20 1.84853 0.00081 0.00000 0.01757 0.01848 1.86701 A21 1.97614 -0.00079 0.00000 0.00158 -0.00228 1.97386 A22 1.84338 0.00012 0.00000 -0.00148 -0.00198 1.84140 A23 1.94745 0.00012 0.00000 -0.00640 -0.00570 1.94175 A24 1.90216 -0.00042 0.00000 0.00259 0.00395 1.90610 A25 1.95484 0.00133 0.00000 0.01746 0.01410 1.96894 A26 1.91438 0.00084 0.00000 0.01191 0.01268 1.92706 A27 1.89711 -0.00093 0.00000 -0.02824 -0.02703 1.87008 A28 1.93723 -0.00133 0.00000 -0.00023 0.00036 1.93759 A29 1.91733 -0.00037 0.00000 -0.00900 -0.00789 1.90944 A30 1.83902 0.00040 0.00000 0.00663 0.00623 1.84525 A31 1.91054 0.00085 0.00000 -0.00444 -0.00436 1.90618 A32 1.88400 -0.00123 0.00000 -0.02169 -0.02248 1.86152 A33 1.54881 0.00066 0.00000 -0.00006 0.00030 1.54911 A34 1.72538 0.00125 0.00000 -0.02661 -0.02600 1.69938 A35 2.21876 0.00008 0.00000 0.00585 0.00501 2.22378 A36 1.87343 -0.00037 0.00000 0.00809 0.00798 1.88141 A37 2.08395 0.00000 0.00000 0.00882 0.00854 2.09248 A38 1.86941 0.00021 0.00000 0.01683 0.01628 1.88569 A39 1.55867 0.00090 0.00000 0.01451 0.01475 1.57343 A40 1.69707 0.00061 0.00000 0.00717 0.00745 1.70452 A41 2.20202 -0.00058 0.00000 0.00562 0.00441 2.20643 A42 1.87801 0.00018 0.00000 -0.00494 -0.00459 1.87342 A43 2.11155 -0.00042 0.00000 -0.01927 -0.01935 2.09220 A44 1.87742 -0.00018 0.00000 -0.00321 -0.00332 1.87410 A45 2.12523 -0.00032 0.00000 -0.00103 -0.00100 2.12423 A46 2.28044 0.00051 0.00000 0.00439 0.00441 2.28486 A47 1.87448 -0.00060 0.00000 0.00175 0.00137 1.87585 A48 2.12747 -0.00005 0.00000 0.00055 0.00071 2.12818 A49 2.28091 0.00065 0.00000 -0.00206 -0.00189 2.27902 D1 -0.65861 -0.00020 0.00000 0.05439 0.05545 -0.60316 D2 2.92496 0.00120 0.00000 0.01366 0.01414 2.93910 D3 1.11359 0.00119 0.00000 0.00213 0.00195 1.11554 D4 2.75001 -0.00100 0.00000 0.04064 0.04151 2.79152 D5 0.05039 0.00041 0.00000 -0.00009 0.00020 0.05059 D6 -1.76098 0.00040 0.00000 -0.01162 -0.01199 -1.77297 D7 -0.00573 -0.00086 0.00000 0.00368 0.00386 -0.00186 D8 -2.86129 -0.00111 0.00000 -0.02631 -0.02621 -2.88750 D9 2.87117 -0.00011 0.00000 0.01670 0.01708 2.88825 D10 0.01560 -0.00036 0.00000 -0.01329 -0.01299 0.00261 D11 2.89993 0.00003 0.00000 -0.15657 -0.15702 2.74292 D12 -1.39033 0.00073 0.00000 -0.15465 -0.15463 -1.54496 D13 0.69309 0.00029 0.00000 -0.13910 -0.13885 0.55424 D14 -0.67409 -0.00108 0.00000 -0.11641 -0.11654 -0.79063 D15 1.31883 -0.00037 0.00000 -0.11449 -0.11415 1.20468 D16 -2.88093 -0.00081 0.00000 -0.09894 -0.09837 -2.97931 D17 1.11973 -0.00151 0.00000 -0.13804 -0.13759 0.98215 D18 3.11266 -0.00081 0.00000 -0.13611 -0.13520 2.97746 D19 -1.08711 -0.00124 0.00000 -0.12057 -0.11942 -1.20653 D20 -1.02882 0.00078 0.00000 0.04250 0.04187 -0.98695 D21 3.00528 0.00071 0.00000 0.04128 0.04140 3.04668 D22 0.91832 0.00053 0.00000 0.03402 0.03418 0.95251 D23 1.05543 0.00079 0.00000 0.06184 0.06012 1.11555 D24 -1.19366 0.00072 0.00000 0.06062 0.05966 -1.13400 D25 3.00257 0.00053 0.00000 0.05336 0.05244 3.05501 D26 3.13387 0.00021 0.00000 0.04429 0.04356 -3.10576 D27 0.88478 0.00014 0.00000 0.04307 0.04309 0.92787 D28 -1.20217 -0.00005 0.00000 0.03581 0.03588 -1.16630 D29 0.61313 0.00124 0.00000 0.01095 0.01018 0.62331 D30 -2.81105 0.00115 0.00000 0.03694 0.03657 -2.77448 D31 -2.97556 -0.00003 0.00000 -0.00538 -0.00577 -2.98132 D32 -0.11655 -0.00012 0.00000 0.02061 0.02063 -0.09592 D33 -1.13628 0.00114 0.00000 -0.01136 -0.01102 -1.14730 D34 1.72272 0.00106 0.00000 0.01464 0.01538 1.73810 D35 -0.50902 -0.00193 0.00000 -0.09649 -0.09670 -0.60572 D36 -2.66818 -0.00175 0.00000 -0.11703 -0.11685 -2.78503 D37 1.61271 -0.00218 0.00000 -0.11580 -0.11600 1.49672 D38 3.07276 -0.00016 0.00000 -0.08205 -0.08239 2.99037 D39 0.91359 0.00001 0.00000 -0.10259 -0.10254 0.81105 D40 -1.08869 -0.00041 0.00000 -0.10136 -0.10169 -1.19038 D41 1.30044 0.00013 0.00000 -0.09671 -0.09695 1.20349 D42 -0.85873 0.00031 0.00000 -0.11726 -0.11710 -0.97583 D43 -2.86101 -0.00012 0.00000 -0.11603 -0.11625 -2.97726 D44 0.93049 0.00225 0.00000 0.04481 0.04564 0.97614 D45 -3.12107 0.00202 0.00000 0.06011 0.06027 -3.06080 D46 -1.00645 0.00176 0.00000 0.04314 0.04344 -0.96301 D47 -1.18027 0.00088 0.00000 0.05043 0.05199 -1.12828 D48 1.05136 0.00066 0.00000 0.06573 0.06661 1.11797 D49 -3.11721 0.00040 0.00000 0.04876 0.04979 -3.06742 D50 3.04368 0.00097 0.00000 0.04635 0.04708 3.09076 D51 -1.00788 0.00075 0.00000 0.06165 0.06170 -0.94617 D52 1.10674 0.00049 0.00000 0.04468 0.04488 1.15162 D53 -0.11330 -0.00059 0.00000 0.14583 0.14611 0.03281 D54 2.03299 0.00048 0.00000 0.17367 0.17339 2.20637 D55 -2.22337 -0.00004 0.00000 0.17620 0.17644 -2.04693 D56 -2.31523 -0.00039 0.00000 0.16652 0.16719 -2.14804 D57 -0.16894 0.00068 0.00000 0.19436 0.19446 0.02552 D58 1.85788 0.00017 0.00000 0.19689 0.19752 2.05540 D59 1.93905 -0.00035 0.00000 0.17046 0.17051 2.10955 D60 -2.19785 0.00072 0.00000 0.19829 0.19778 -2.00007 D61 -0.17103 0.00021 0.00000 0.20082 0.20084 0.02981 D62 -0.13346 -0.00062 0.00000 -0.01403 -0.01384 -0.14730 D63 2.99535 0.00017 0.00000 -0.00228 -0.00212 2.99324 D64 0.14045 0.00083 0.00000 0.01903 0.01887 0.15932 D65 -3.02569 0.00097 0.00000 0.02783 0.02758 -2.99811 D66 0.04780 0.00031 0.00000 -0.04082 -0.04056 0.00724 D67 -1.73386 -0.00079 0.00000 -0.07639 -0.07594 -1.80979 D68 1.85674 0.00116 0.00000 -0.02798 -0.02748 1.82926 D69 1.83650 0.00021 0.00000 -0.05636 -0.05673 1.77976 D70 0.05484 -0.00089 0.00000 -0.09192 -0.09211 -0.03727 D71 -2.63775 0.00106 0.00000 -0.04352 -0.04365 -2.68141 D72 -1.79708 -0.00043 0.00000 -0.00517 -0.00536 -1.80244 D73 2.70445 -0.00153 0.00000 -0.04074 -0.04074 2.66371 D74 0.01186 0.00041 0.00000 0.00767 0.00772 0.01958 D75 -1.88265 0.00099 0.00000 0.03555 0.03597 -1.84667 D76 1.27327 0.00013 0.00000 0.02244 0.02284 1.29611 D77 0.07290 0.00005 0.00000 0.00368 0.00353 0.07642 D78 -3.05437 -0.00082 0.00000 -0.00942 -0.00960 -3.06397 D79 2.76743 -0.00050 0.00000 0.04921 0.04917 2.81660 D80 -0.35983 -0.00137 0.00000 0.03611 0.03603 -0.32380 D81 1.83726 -0.00021 0.00000 0.00292 0.00255 1.83982 D82 -1.27685 -0.00035 0.00000 -0.00699 -0.00724 -1.28408 D83 -0.09260 -0.00072 0.00000 -0.01676 -0.01672 -0.10932 D84 3.07648 -0.00087 0.00000 -0.02667 -0.02651 3.04997 D85 -2.81311 0.00116 0.00000 0.02121 0.02096 -2.79215 D86 0.35596 0.00102 0.00000 0.01130 0.01118 0.36714 Item Value Threshold Converged? Maximum Force 0.010868 0.000015 NO RMS Force 0.001427 0.000010 NO Maximum Displacement 0.321082 0.000060 NO RMS Displacement 0.061503 0.000040 NO Predicted change in Energy=-1.936455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987737 1.084892 0.633994 2 6 0 0.342401 0.878360 0.289677 3 6 0 -0.602941 3.449078 0.402029 4 6 0 -1.476835 2.395976 0.691948 5 1 0 -1.566339 0.279175 1.077708 6 1 0 -2.426460 2.597992 1.180363 7 6 0 1.005918 1.798363 -0.713474 8 1 0 2.093691 1.783751 -0.584457 9 1 0 0.822617 1.372564 -1.709167 10 6 0 0.450614 3.255404 -0.668117 11 1 0 1.261487 3.981138 -0.541781 12 1 0 -0.017741 3.497258 -1.630859 13 1 0 -0.930841 4.468359 0.590754 14 1 0 0.781268 -0.107514 0.424697 15 8 0 -0.375925 2.013404 3.709354 16 6 0 1.298463 1.934944 2.103391 17 6 0 0.799733 3.231215 2.117457 18 1 0 2.267706 1.607759 1.753255 19 1 0 1.324293 4.124725 1.805707 20 6 0 0.599737 1.170612 3.157998 21 8 0 0.756145 0.045143 3.548875 22 6 0 -0.205244 3.306319 3.205370 23 8 0 -0.824596 4.242413 3.633956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389416 0.000000 3 C 2.406501 2.741329 0.000000 4 C 1.400541 2.403039 1.398844 0.000000 5 H 1.086666 2.150186 3.381266 2.153525 0.000000 6 H 2.158220 3.378912 2.157631 1.086807 2.475331 7 C 2.509855 1.514256 2.560788 2.914860 3.483212 8 H 3.386477 2.156586 3.319382 3.840922 4.292128 9 H 2.974986 2.114290 3.286529 3.478534 3.830049 10 C 2.911266 2.565038 1.514166 2.510667 3.996741 11 H 3.850934 3.341148 2.156376 3.396061 4.931924 12 H 3.448183 3.267536 2.115991 2.955877 4.482249 13 H 3.384221 3.820980 1.087231 2.145488 4.265003 14 H 2.143600 1.087558 3.816529 3.381999 2.467227 15 O 3.270212 3.674031 3.612629 3.234672 3.369006 16 C 2.847530 2.306509 2.966912 3.147539 3.464201 17 C 3.162659 3.014276 2.226578 2.812910 3.923508 18 H 3.481961 2.526042 3.668362 3.971051 4.113563 19 H 3.994869 3.715016 2.478112 3.474960 4.865593 20 C 2.982954 2.894632 3.772691 3.448923 3.132754 21 O 3.552285 3.389366 4.830789 4.321417 3.399319 22 C 3.486977 3.833558 2.835007 2.960230 3.942478 23 O 4.358477 4.884970 3.335245 3.534142 4.774081 6 7 8 9 10 6 H 0.000000 7 C 4.000905 0.000000 8 H 4.920300 1.095496 0.000000 9 H 4.517473 1.098320 1.746333 0.000000 10 C 3.482330 1.559932 2.207366 2.183406 0.000000 11 H 4.298817 2.204382 2.350084 2.891376 1.095521 12 H 3.809669 2.185342 2.913625 2.286189 1.097598 13 H 2.466331 3.546960 4.211418 4.236532 2.228101 14 H 4.263838 2.231203 2.513509 2.597251 3.551449 15 O 3.307905 4.638657 4.958685 5.586371 4.624714 16 C 3.894440 2.835307 2.807094 3.883079 3.184921 17 C 3.418690 3.179584 3.327134 4.254193 2.807471 18 H 4.831560 2.777264 2.350777 3.759251 3.446680 19 H 4.097575 3.443777 3.432932 4.492261 2.763845 20 C 3.886685 3.943012 4.076004 4.876448 4.359787 21 O 4.717612 4.615602 4.679340 5.423418 5.308686 22 C 3.088072 4.370147 4.686802 5.380389 3.928949 23 O 3.360091 5.312656 5.688271 6.284768 4.594363 11 12 13 14 15 11 H 0.000000 12 H 1.748329 0.000000 13 H 2.515218 2.590821 0.000000 14 H 4.228683 4.225886 4.888508 0.000000 15 O 4.962382 5.554097 4.007543 4.077543 0.000000 16 C 3.344430 4.256506 3.698116 2.693908 2.321389 17 C 2.801276 3.845636 2.618441 3.743379 2.323654 18 H 3.451462 4.499523 4.445801 2.629967 3.313556 19 H 2.352714 3.742293 2.584536 4.484853 3.312444 20 C 4.693115 5.359823 4.450679 3.022828 1.402215 21 O 5.699201 6.272611 5.582226 3.128006 2.276267 22 C 4.080174 4.843628 2.951787 4.512162 1.398127 23 O 4.675124 5.378155 3.053427 5.639149 2.274966 16 17 18 19 20 16 C 0.000000 17 C 1.388974 0.000000 18 H 1.081239 2.218828 0.000000 19 H 2.210073 1.081994 2.688475 0.000000 20 C 1.478044 2.317068 2.224078 3.328732 0.000000 21 O 2.440262 3.493124 2.819723 4.472630 1.201637 22 C 2.314338 1.482961 3.333051 2.228975 2.282867 23 O 3.489186 2.441461 4.476691 2.823839 3.419242 21 22 23 21 O 0.000000 22 C 3.417241 0.000000 23 O 4.485873 1.201480 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 -0.939565 -0.710124 1.455142 2 6 0 -1.348218 -1.368197 0.301704 3 6 0 -1.265477 1.371869 0.293103 4 6 0 -0.896341 0.689748 1.457240 5 1 0 -0.440505 -1.260811 2.247938 6 1 0 -0.364165 1.213342 2.247042 7 6 0 -2.413761 -0.745684 -0.575832 8 1 0 -2.342961 -1.134736 -1.597466 9 1 0 -3.384408 -1.092252 -0.196301 10 6 0 -2.384104 0.813899 -0.561323 11 1 0 -2.324196 1.215199 -1.578935 12 1 0 -3.327375 1.192699 -0.147230 13 1 0 -1.091292 2.443584 0.236923 14 1 0 -1.206286 -2.443550 0.222618 15 8 0 2.068041 -0.018192 0.373560 16 6 0 0.377695 -0.688814 -1.069298 17 6 0 0.378096 0.700031 -1.050381 18 1 0 -0.013620 -1.335141 -1.842740 19 1 0 0.010909 1.353196 -1.830933 20 6 0 1.491629 -1.152557 -0.215654 21 8 0 1.908449 -2.258304 0.002323 22 6 0 1.515544 1.130142 -0.201624 23 8 0 1.947375 2.227320 0.029195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251388 0.8520271 0.6484111 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1269680480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.012787 0.003899 -0.009164 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683189164 A.U. after 15 cycles NFock= 15 Conv=0.37D-09 -V/T= 2.0092 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 -0.001027977 -0.002310531 0.000845949 2 6 0.000046548 0.003037970 0.000824982 3 6 -0.003844554 -0.005156426 0.000903847 4 6 0.001649996 0.005792947 -0.002109571 5 1 0.000149332 -0.000310861 0.000081365 6 1 0.000052311 -0.000201384 -0.000247022 7 6 0.000717501 -0.000521219 -0.000643849 8 1 -0.000169738 0.000229861 -0.000031889 9 1 -0.000040453 0.000083270 -0.000025514 10 6 0.001147251 -0.000121573 0.000397172 11 1 0.000026940 -0.000124543 -0.000240348 12 1 -0.000138623 -0.000202242 -0.000073066 13 1 0.000157536 0.000155268 -0.000046509 14 1 -0.000269166 0.000128930 -0.000619482 15 8 0.000012253 0.000307269 -0.000351964 16 6 0.001469578 -0.005440377 0.000009178 17 6 -0.001186284 0.003409696 0.000809500 18 1 0.000281456 0.000619407 0.000016752 19 1 0.000027032 0.000094880 0.000236487 20 6 0.001162336 0.000883686 0.000320594 21 8 -0.000236200 -0.000378455 -0.000007251 22 6 -0.000040812 -0.000154833 -0.000404303 23 8 0.000053737 0.000179258 0.000354941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792947 RMS 0.001487105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004227408 RMS 0.000563636 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03563 -0.00200 0.00216 0.00619 0.00889 Eigenvalues --- 0.01222 0.01334 0.01799 0.02056 0.02181 Eigenvalues --- 0.02359 0.02390 0.02757 0.02937 0.03397 Eigenvalues --- 0.03545 0.03651 0.03829 0.03930 0.04138 Eigenvalues --- 0.04206 0.04384 0.04423 0.04875 0.05792 Eigenvalues --- 0.05940 0.06700 0.06886 0.07286 0.07773 Eigenvalues --- 0.09543 0.10203 0.10276 0.11214 0.11446 Eigenvalues --- 0.11753 0.13751 0.15538 0.18165 0.19737 Eigenvalues --- 0.21142 0.21705 0.23000 0.23460 0.25067 Eigenvalues --- 0.25404 0.26317 0.27630 0.28472 0.28648 Eigenvalues --- 0.28921 0.29050 0.29315 0.29368 0.29479 Eigenvalues --- 0.29629 0.29795 0.29989 0.30263 0.32952 Eigenvalues --- 0.34812 0.75169 0.76094 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D71 1 -0.57785 -0.57240 -0.14366 0.13850 0.13120 D35 D80 D79 D1 R1 1 -0.12322 -0.12188 -0.11871 -0.11730 0.11600 RFO step: Lambda0=6.385450051D-10 Lambda=-2.02168049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07867811 RMS(Int)= 0.00251676 Iteration 2 RMS(Cart)= 0.00360280 RMS(Int)= 0.00078550 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00078549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 0.00072 0.00000 0.00278 0.00318 2.62880 R2 2.64664 0.00163 0.00000 0.02471 0.02463 2.67127 R3 2.05350 0.00018 0.00000 0.00069 0.00069 2.05419 R4 2.86153 -0.00016 0.00000 -0.00041 -0.00071 2.86082 R5 2.05519 -0.00030 0.00000 -0.00139 -0.00139 2.05380 R6 4.35867 -0.00005 0.00000 0.00540 0.00524 4.36391 R7 2.64343 -0.00423 0.00000 -0.05346 -0.05395 2.58949 R8 2.86136 0.00078 0.00000 0.00225 0.00320 2.86456 R9 2.05457 0.00009 0.00000 0.00099 0.00099 2.05555 R10 4.20762 0.00103 0.00000 0.19987 0.19950 4.40712 R11 2.05377 -0.00019 0.00000 -0.00069 -0.00069 2.05307 R12 2.07019 -0.00017 0.00000 -0.00049 -0.00049 2.06969 R13 2.07552 0.00000 0.00000 -0.00102 -0.00102 2.07451 R14 2.94785 -0.00084 0.00000 -0.00448 -0.00362 2.94423 R15 2.07023 -0.00009 0.00000 -0.00164 -0.00164 2.06859 R16 2.07416 0.00008 0.00000 0.00156 0.00156 2.07572 R17 2.64980 0.00041 0.00000 -0.00599 -0.00622 2.64358 R18 2.64208 -0.00004 0.00000 0.00254 0.00270 2.64477 R19 2.62478 0.00316 0.00000 0.00252 0.00191 2.62669 R20 2.04325 0.00006 0.00000 0.00071 0.00071 2.04396 R21 2.79310 -0.00063 0.00000 0.00272 0.00241 2.79551 R22 2.04467 0.00002 0.00000 -0.00193 -0.00193 2.04274 R23 2.80239 -0.00042 0.00000 -0.01354 -0.01321 2.78918 R24 2.27076 0.00032 0.00000 0.00067 0.00067 2.27143 R25 2.27047 0.00024 0.00000 0.00138 0.00138 2.27185 A1 2.07571 -0.00086 0.00000 -0.00854 -0.00841 2.06729 A2 2.09522 0.00014 0.00000 -0.00721 -0.00725 2.08797 A3 2.08433 0.00076 0.00000 0.01496 0.01478 2.09911 A4 2.08673 0.00026 0.00000 0.01010 0.00968 2.09641 A5 2.08323 -0.00006 0.00000 0.00222 0.00183 2.08506 A6 1.70506 0.00071 0.00000 0.00646 0.00651 1.71157 A7 2.04449 -0.00038 0.00000 -0.01425 -0.01331 2.03118 A8 1.63182 0.00021 0.00000 0.00880 0.00739 1.63921 A9 1.72173 -0.00046 0.00000 -0.01048 -0.00959 1.71215 A10 2.07701 0.00045 0.00000 0.00381 0.00346 2.08047 A11 2.07305 -0.00039 0.00000 0.01230 0.01232 2.08537 A12 1.73171 0.00102 0.00000 0.00790 0.00760 1.73931 A13 2.04030 -0.00015 0.00000 -0.00152 -0.00167 2.03863 A14 1.66460 -0.00064 0.00000 -0.02647 -0.02728 1.63732 A15 1.71933 -0.00021 0.00000 -0.01447 -0.01371 1.70562 A16 2.06918 0.00032 0.00000 0.00575 0.00497 2.07415 A17 2.09179 -0.00032 0.00000 -0.01088 -0.01065 2.08114 A18 2.09333 -0.00001 0.00000 0.00894 0.00926 2.10259 A19 1.92727 0.00019 0.00000 -0.00751 -0.00698 1.92028 A20 1.86701 0.00034 0.00000 0.00870 0.00938 1.87639 A21 1.97386 -0.00057 0.00000 -0.00081 -0.00272 1.97114 A22 1.84140 -0.00005 0.00000 0.00084 0.00056 1.84196 A23 1.94175 0.00029 0.00000 0.00044 0.00079 1.94254 A24 1.90610 -0.00016 0.00000 -0.00111 -0.00037 1.90574 A25 1.96894 0.00031 0.00000 -0.00157 -0.00235 1.96660 A26 1.92706 0.00024 0.00000 0.01333 0.01370 1.94076 A27 1.87008 -0.00029 0.00000 -0.01240 -0.01233 1.85775 A28 1.93759 -0.00015 0.00000 0.00237 0.00221 1.93981 A29 1.90944 -0.00023 0.00000 -0.00328 -0.00279 1.90665 A30 1.84525 0.00008 0.00000 0.00093 0.00088 1.84613 A31 1.90618 0.00080 0.00000 0.00315 0.00304 1.90922 A32 1.86152 -0.00082 0.00000 -0.00015 -0.00266 1.85886 A33 1.54911 0.00025 0.00000 -0.00302 -0.00113 1.54797 A34 1.69938 0.00088 0.00000 0.04377 0.04396 1.74334 A35 2.22378 0.00008 0.00000 -0.00491 -0.00588 2.21790 A36 1.88141 -0.00042 0.00000 -0.00996 -0.00893 1.87248 A37 2.09248 0.00026 0.00000 -0.00086 -0.00156 2.09092 A38 1.88569 -0.00034 0.00000 -0.01681 -0.01980 1.86589 A39 1.57343 0.00016 0.00000 -0.01793 -0.01703 1.55639 A40 1.70452 0.00032 0.00000 -0.04910 -0.04666 1.65785 A41 2.20643 0.00003 0.00000 0.01229 0.01127 2.21770 A42 1.87342 -0.00007 0.00000 0.01080 0.00989 1.88331 A43 2.09220 -0.00003 0.00000 0.01773 0.01599 2.10818 A44 1.87410 -0.00006 0.00000 0.00460 0.00387 1.87797 A45 2.12423 -0.00011 0.00000 -0.00002 0.00029 2.12451 A46 2.28486 0.00017 0.00000 -0.00456 -0.00424 2.28062 A47 1.87585 -0.00024 0.00000 -0.00359 -0.00339 1.87246 A48 2.12818 0.00001 0.00000 -0.00261 -0.00276 2.12543 A49 2.27902 0.00024 0.00000 0.00641 0.00627 2.28529 D1 -0.60316 -0.00009 0.00000 0.00624 0.00644 -0.59672 D2 2.93910 0.00052 0.00000 0.01483 0.01448 2.95358 D3 1.11554 0.00064 0.00000 0.02261 0.02128 1.13682 D4 2.79152 -0.00041 0.00000 0.00760 0.00813 2.79965 D5 0.05059 0.00020 0.00000 0.01619 0.01617 0.06676 D6 -1.77297 0.00032 0.00000 0.02397 0.02297 -1.75000 D7 -0.00186 -0.00029 0.00000 0.03743 0.03736 0.03549 D8 -2.88750 -0.00027 0.00000 0.01953 0.01991 -2.86758 D9 2.88825 -0.00006 0.00000 0.03284 0.03239 2.92063 D10 0.00261 -0.00004 0.00000 0.01495 0.01494 0.01755 D11 2.74292 0.00025 0.00000 -0.07998 -0.08036 2.66256 D12 -1.54496 0.00046 0.00000 -0.07802 -0.07813 -1.62309 D13 0.55424 0.00015 0.00000 -0.07403 -0.07392 0.48032 D14 -0.79063 -0.00028 0.00000 -0.08483 -0.08495 -0.87558 D15 1.20468 -0.00006 0.00000 -0.08286 -0.08272 1.12196 D16 -2.97931 -0.00038 0.00000 -0.07888 -0.07851 -3.05781 D17 0.98215 -0.00075 0.00000 -0.09441 -0.09413 0.88802 D18 2.97746 -0.00053 0.00000 -0.09244 -0.09190 2.88556 D19 -1.20653 -0.00084 0.00000 -0.08846 -0.08769 -1.29422 D20 -0.98695 0.00013 0.00000 -0.10189 -0.10309 -1.09004 D21 3.04668 0.00013 0.00000 -0.09552 -0.09587 2.95081 D22 0.95251 -0.00021 0.00000 -0.09641 -0.09682 0.85569 D23 1.11555 0.00054 0.00000 -0.08892 -0.09069 1.02486 D24 -1.13400 0.00054 0.00000 -0.08255 -0.08346 -1.21747 D25 3.05501 0.00020 0.00000 -0.08344 -0.08442 2.97059 D26 -3.10576 0.00012 0.00000 -0.10326 -0.10425 3.07317 D27 0.92787 0.00012 0.00000 -0.09689 -0.09703 0.83085 D28 -1.16630 -0.00022 0.00000 -0.09778 -0.09798 -1.26428 D29 0.62331 0.00017 0.00000 -0.01339 -0.01360 0.60971 D30 -2.77448 0.00010 0.00000 0.00154 0.00107 -2.77341 D31 -2.98132 -0.00008 0.00000 0.02038 0.02065 -2.96067 D32 -0.09592 -0.00014 0.00000 0.03530 0.03531 -0.06061 D33 -1.14730 0.00018 0.00000 0.01197 0.01301 -1.13429 D34 1.73810 0.00012 0.00000 0.02690 0.02767 1.76578 D35 -0.60572 -0.00022 0.00000 -0.05641 -0.05656 -0.66227 D36 -2.78503 -0.00045 0.00000 -0.06865 -0.06840 -2.85344 D37 1.49672 -0.00051 0.00000 -0.06973 -0.06952 1.42719 D38 2.99037 0.00008 0.00000 -0.09313 -0.09352 2.89685 D39 0.81105 -0.00014 0.00000 -0.10538 -0.10537 0.70568 D40 -1.19038 -0.00020 0.00000 -0.10646 -0.10649 -1.29687 D41 1.20349 0.00070 0.00000 -0.06202 -0.06309 1.14040 D42 -0.97583 0.00047 0.00000 -0.07427 -0.07494 -1.05076 D43 -2.97726 0.00041 0.00000 -0.07534 -0.07606 -3.05332 D44 0.97614 0.00034 0.00000 -0.10203 -0.10162 0.87452 D45 -3.06080 0.00035 0.00000 -0.10066 -0.10112 3.12126 D46 -0.96301 0.00038 0.00000 -0.08952 -0.08987 -1.05288 D47 -1.12828 -0.00018 0.00000 -0.10112 -0.10009 -1.22837 D48 1.11797 -0.00017 0.00000 -0.09976 -0.09959 1.01838 D49 -3.06742 -0.00014 0.00000 -0.08862 -0.08834 3.12742 D50 3.09076 0.00015 0.00000 -0.09101 -0.09052 3.00025 D51 -0.94617 0.00017 0.00000 -0.08965 -0.09003 -1.03620 D52 1.15162 0.00019 0.00000 -0.07851 -0.07877 1.07285 D53 0.03281 -0.00033 0.00000 0.08794 0.08772 0.12053 D54 2.20637 0.00011 0.00000 0.10622 0.10583 2.31221 D55 -2.04693 -0.00001 0.00000 0.10677 0.10651 -1.94042 D56 -2.14804 -0.00037 0.00000 0.09824 0.09847 -2.04958 D57 0.02552 0.00008 0.00000 0.11652 0.11658 0.14210 D58 2.05540 -0.00005 0.00000 0.11706 0.11726 2.17266 D59 2.10955 -0.00038 0.00000 0.09763 0.09754 2.20710 D60 -2.00007 0.00007 0.00000 0.11591 0.11566 -1.88441 D61 0.02981 -0.00006 0.00000 0.11646 0.11634 0.14615 D62 -0.14730 -0.00006 0.00000 0.03331 0.03404 -0.11326 D63 2.99324 0.00019 0.00000 0.04604 0.04708 3.04032 D64 0.15932 0.00001 0.00000 -0.02591 -0.02655 0.13277 D65 -2.99811 0.00016 0.00000 -0.01291 -0.01396 -3.01207 D66 0.00724 0.00022 0.00000 0.11603 0.11403 0.12127 D67 -1.80979 0.00028 0.00000 0.14795 0.14795 -1.66185 D68 1.82926 0.00042 0.00000 0.05835 0.05776 1.88701 D69 1.77976 -0.00010 0.00000 0.10958 0.10762 1.88738 D70 -0.03727 -0.00004 0.00000 0.14150 0.14153 0.10426 D71 -2.68141 0.00010 0.00000 0.05190 0.05134 -2.63006 D72 -1.80244 -0.00027 0.00000 0.07096 0.06938 -1.73306 D73 2.66371 -0.00021 0.00000 0.10288 0.10330 2.76701 D74 0.01958 -0.00007 0.00000 0.01328 0.01311 0.03269 D75 -1.84667 0.00067 0.00000 -0.04304 -0.04090 -1.88758 D76 1.29611 0.00039 0.00000 -0.05738 -0.05553 1.24058 D77 0.07642 0.00002 0.00000 -0.02870 -0.02895 0.04748 D78 -3.06397 -0.00026 0.00000 -0.04305 -0.04358 -3.10755 D79 2.81660 -0.00017 0.00000 -0.06485 -0.06497 2.75163 D80 -0.32380 -0.00045 0.00000 -0.07919 -0.07960 -0.40340 D81 1.83982 -0.00016 0.00000 -0.02714 -0.02903 1.81079 D82 -1.28408 -0.00033 0.00000 -0.04154 -0.04307 -1.32715 D83 -0.10932 0.00010 0.00000 0.00726 0.00771 -0.10161 D84 3.04997 -0.00008 0.00000 -0.00714 -0.00633 3.04364 D85 -2.79215 0.00021 0.00000 -0.07369 -0.07426 -2.86641 D86 0.36714 0.00003 0.00000 -0.08809 -0.08830 0.27883 Item Value Threshold Converged? Maximum Force 0.004227 0.000015 NO RMS Force 0.000564 0.000010 NO Maximum Displacement 0.349287 0.000060 NO RMS Displacement 0.078731 0.000040 NO Predicted change in Energy=-9.217898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973883 1.056127 0.596815 2 6 0 0.366132 0.890913 0.261823 3 6 0 -0.662434 3.424308 0.398439 4 6 0 -1.488728 2.369604 0.685761 5 1 0 -1.531442 0.219836 1.010793 6 1 0 -2.438684 2.534489 1.186510 7 6 0 1.033402 1.853066 -0.697785 8 1 0 2.107362 1.905987 -0.489580 9 1 0 0.949955 1.425586 -1.705467 10 6 0 0.384357 3.269415 -0.686948 11 1 0 1.146194 4.052315 -0.616713 12 1 0 -0.130803 3.438874 -1.642162 13 1 0 -0.988870 4.437076 0.624150 14 1 0 0.824553 -0.089679 0.359175 15 8 0 -0.369148 2.097127 3.744992 16 6 0 1.292032 1.870498 2.136896 17 6 0 0.878953 3.197680 2.133857 18 1 0 2.255938 1.486872 1.830942 19 1 0 1.420455 4.047677 1.742980 20 6 0 0.524825 1.173773 3.192527 21 8 0 0.571310 0.034173 3.571909 22 6 0 -0.115455 3.365904 3.211514 23 8 0 -0.666609 4.349709 3.628252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391099 0.000000 3 C 2.396797 2.737645 0.000000 4 C 1.413577 2.409721 1.370298 0.000000 5 H 1.087028 2.147577 3.376209 2.174620 0.000000 6 H 2.163085 3.379849 2.137264 1.086440 2.492305 7 C 2.517995 1.513881 2.558587 2.922696 3.487851 8 H 3.375883 2.151014 3.281104 3.811591 4.281952 9 H 3.022938 2.120603 3.319805 3.543489 3.871593 10 C 2.896810 2.560814 1.515859 2.490469 3.981525 11 H 3.865815 3.372653 2.167041 3.386853 4.950395 12 H 3.376579 3.219349 2.108767 2.899401 4.400246 13 H 3.381093 3.813474 1.087753 2.127932 4.269542 14 H 2.145627 1.086825 3.815858 3.392050 2.463964 15 O 3.370520 3.758730 3.612041 3.269036 3.514397 16 C 2.858221 2.309280 3.042449 3.176087 3.459017 17 C 3.222073 3.014742 2.332147 2.896309 3.992347 18 H 3.484301 2.527580 3.784523 4.014122 4.077041 19 H 3.999490 3.642880 2.556327 3.520935 4.888983 20 C 2.999614 2.948595 3.779076 3.430492 3.146139 21 O 3.504739 3.425313 4.804794 4.245921 3.318938 22 C 3.592857 3.880487 2.866355 3.042683 4.092179 23 O 4.486838 4.935855 3.359774 3.640735 4.965368 6 7 8 9 10 6 H 0.000000 7 C 4.008777 0.000000 8 H 4.885778 1.095235 0.000000 9 H 4.590868 1.097782 1.746069 0.000000 10 C 3.466918 1.558019 2.206045 2.181051 0.000000 11 H 4.290310 2.203632 2.355150 2.850193 1.094652 12 H 3.761066 2.182203 2.947468 2.285907 1.098426 13 H 2.457243 3.537543 4.151320 4.272614 2.228938 14 H 4.268426 2.221495 2.519656 2.564079 3.545653 15 O 3.319653 4.665295 4.909300 5.647876 4.645871 16 C 3.906707 2.846509 2.750345 3.883133 3.279473 17 C 3.513403 3.138478 3.171732 4.229157 2.864737 18 H 4.853068 2.832517 2.362743 3.770349 3.608330 19 H 4.182385 3.305066 3.169069 4.357581 2.753859 20 C 3.828581 3.981785 4.074122 4.922854 4.411549 21 O 4.582769 4.663924 4.728513 5.470841 5.351598 22 C 3.192065 4.346398 4.557452 5.392276 3.931556 23 O 3.520991 5.276160 5.533826 6.293833 4.570834 11 12 13 14 15 11 H 0.000000 12 H 1.748879 0.000000 13 H 2.499257 2.620851 0.000000 14 H 4.267543 4.167582 4.883669 0.000000 15 O 5.014329 5.556845 3.949566 4.203665 0.000000 16 C 3.516243 4.331922 3.752098 2.687215 2.323112 17 C 2.892656 3.916134 2.702606 3.736200 2.316188 18 H 3.715380 4.644275 4.548498 2.588527 3.305612 19 H 2.375582 3.773093 2.684820 4.403150 3.318942 20 C 4.814812 5.379103 4.420065 3.116734 1.398923 21 O 5.832711 6.266697 5.523495 3.225079 2.273806 22 C 4.088795 4.854249 2.933380 4.578265 1.399555 23 O 4.625412 5.375312 3.022601 5.711270 2.275135 16 17 18 19 20 16 C 0.000000 17 C 1.389985 0.000000 18 H 1.081615 2.216915 0.000000 19 H 2.216252 1.080974 2.695087 0.000000 20 C 1.479320 2.311360 2.224566 3.341057 0.000000 21 O 2.439424 3.488612 2.824760 4.491574 1.201990 22 C 2.317772 1.475971 3.325695 2.231687 2.283803 23 O 3.493839 2.439088 4.468494 2.828659 3.419933 21 22 23 21 O 0.000000 22 C 3.420813 0.000000 23 O 4.489930 1.202212 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 -1.007362 -0.838283 1.392118 2 6 0 -1.397034 -1.378856 0.171015 3 6 0 -1.263127 1.342998 0.432311 4 6 0 -0.920640 0.567774 1.509086 5 1 0 -0.554084 -1.479641 2.143670 6 1 0 -0.382310 0.998255 2.348872 7 6 0 -2.402436 -0.650978 -0.695699 8 1 0 -2.242038 -0.903867 -1.749197 9 1 0 -3.397414 -1.042784 -0.447442 10 6 0 -2.389831 0.891373 -0.475656 11 1 0 -2.367303 1.426251 -1.430464 12 1 0 -3.324787 1.194761 0.014601 13 1 0 -1.042367 2.408005 0.447563 14 1 0 -1.301417 -2.448674 0.005075 15 8 0 2.091686 0.005749 0.370394 16 6 0 0.417540 -0.691927 -1.081272 17 6 0 0.407710 0.697880 -1.061355 18 1 0 0.077256 -1.335028 -1.881596 19 1 0 -0.022052 1.357067 -1.802491 20 6 0 1.518250 -1.136400 -0.198510 21 8 0 1.916415 -2.240212 0.061959 22 6 0 1.524171 1.147379 -0.206979 23 8 0 1.946033 2.249449 0.022778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190392 0.8391176 0.6421976 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.2549296137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.019631 0.005472 0.000980 Ang= -2.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682925711 A.U. after 16 cycles NFock= 16 Conv=0.43D-09 -V/T= 2.0092 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 0.005698265 -0.000088606 -0.000861602 2 6 -0.006562533 -0.000305760 -0.002206365 3 6 0.004587290 0.010993119 -0.007532332 4 6 -0.006390541 -0.011169448 0.003995769 5 1 -0.000340718 0.001095832 0.000683802 6 1 -0.000102222 0.000045974 0.000654845 7 6 0.001173612 0.000899650 0.000996467 8 1 0.000501290 0.000370897 -0.000407528 9 1 -0.000169616 -0.000444654 0.000228641 10 6 0.000193162 -0.000915966 0.000997675 11 1 0.000056539 0.000044854 0.000493981 12 1 0.000303983 0.000070640 0.000070957 13 1 -0.000052651 -0.000192627 -0.000108773 14 1 -0.000636700 -0.000747735 0.000158589 15 8 -0.001008685 -0.001339773 -0.000026864 16 6 0.000895384 0.006373419 0.002467623 17 6 0.003642977 -0.003998363 0.001394235 18 1 -0.000820453 -0.000410450 -0.002371481 19 1 0.000057167 0.000344785 0.000503356 20 6 -0.001500270 -0.000857736 0.001106621 21 8 0.000777298 0.000553922 0.000353466 22 6 -0.000726041 -0.000049181 -0.000543110 23 8 0.000423464 -0.000272792 -0.000047973 ------------------------------------------------------------------- Cartesian Forces: Max 0.011169448 RMS 0.002863154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010690205 RMS 0.001137649 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00012 0.00215 0.00650 0.00929 Eigenvalues --- 0.01223 0.01332 0.01812 0.02053 0.02154 Eigenvalues --- 0.02348 0.02412 0.02764 0.02959 0.03367 Eigenvalues --- 0.03542 0.03641 0.03806 0.03924 0.04135 Eigenvalues --- 0.04205 0.04379 0.04401 0.04857 0.05788 Eigenvalues --- 0.05911 0.06643 0.06884 0.07284 0.07764 Eigenvalues --- 0.09561 0.10190 0.10281 0.11285 0.11459 Eigenvalues --- 0.11815 0.13763 0.15510 0.18183 0.19741 Eigenvalues --- 0.21159 0.21716 0.23080 0.23404 0.25076 Eigenvalues --- 0.25393 0.26320 0.27688 0.28474 0.28656 Eigenvalues --- 0.28922 0.29050 0.29316 0.29373 0.29491 Eigenvalues --- 0.29638 0.29795 0.30009 0.30292 0.33290 Eigenvalues --- 0.35683 0.75171 0.76095 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D4 D85 1 -0.59321 -0.57522 -0.14694 -0.13158 0.12851 D86 D35 D1 D30 D37 1 0.12661 -0.12564 -0.12280 0.12081 -0.11174 RFO step: Lambda0=4.830911662D-04 Lambda=-1.18390157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03211597 RMS(Int)= 0.00048560 Iteration 2 RMS(Cart)= 0.00060016 RMS(Int)= 0.00014548 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62880 -0.00402 0.00000 0.00447 0.00461 2.63340 R2 2.67127 -0.00178 0.00000 -0.01637 -0.01638 2.65489 R3 2.05419 -0.00041 0.00000 -0.00028 -0.00028 2.05390 R4 2.86082 0.00107 0.00000 0.00167 0.00157 2.86239 R5 2.05380 0.00042 0.00000 0.00147 0.00147 2.05527 R6 4.36391 0.00167 0.00000 -0.07227 -0.07230 4.29161 R7 2.58949 0.01069 0.00000 0.03991 0.03977 2.62926 R8 2.86456 -0.00100 0.00000 -0.00408 -0.00393 2.86063 R9 2.05555 -0.00019 0.00000 -0.00105 -0.00105 2.05450 R10 4.40712 0.00207 0.00000 -0.07640 -0.07641 4.33071 R11 2.05307 0.00040 0.00000 0.00077 0.00077 2.05384 R12 2.06969 0.00043 0.00000 0.00059 0.00059 2.07029 R13 2.07451 -0.00002 0.00000 -0.00001 -0.00001 2.07450 R14 2.94423 0.00000 0.00000 -0.00018 -0.00011 2.94412 R15 2.06859 0.00010 0.00000 0.00074 0.00074 2.06933 R16 2.07572 -0.00019 0.00000 -0.00049 -0.00049 2.07523 R17 2.64358 -0.00074 0.00000 -0.00112 -0.00119 2.64239 R18 2.64477 0.00069 0.00000 0.00327 0.00335 2.64812 R19 2.62669 -0.00369 0.00000 -0.00109 -0.00113 2.62556 R20 2.04396 0.00009 0.00000 -0.00007 -0.00007 2.04389 R21 2.79551 0.00172 0.00000 0.00370 0.00357 2.79908 R22 2.04274 0.00012 0.00000 0.00135 0.00135 2.04409 R23 2.78918 0.00063 0.00000 0.00530 0.00543 2.79461 R24 2.27143 -0.00038 0.00000 -0.00037 -0.00037 2.27106 R25 2.27185 -0.00043 0.00000 -0.00116 -0.00116 2.27069 A1 2.06729 0.00146 0.00000 0.00059 0.00069 2.06798 A2 2.08797 0.00025 0.00000 0.00532 0.00526 2.09323 A3 2.09911 -0.00168 0.00000 -0.00754 -0.00762 2.09149 A4 2.09641 0.00152 0.00000 0.00117 0.00116 2.09757 A5 2.08506 -0.00117 0.00000 -0.00882 -0.00898 2.07608 A6 1.71157 0.00003 0.00000 0.00744 0.00741 1.71899 A7 2.03118 -0.00010 0.00000 0.00097 0.00101 2.03219 A8 1.63921 -0.00102 0.00000 0.00317 0.00294 1.64215 A9 1.71215 0.00041 0.00000 0.00644 0.00665 1.71880 A10 2.08047 -0.00038 0.00000 -0.00336 -0.00331 2.07716 A11 2.08537 0.00045 0.00000 -0.00865 -0.00857 2.07680 A12 1.73931 -0.00154 0.00000 -0.01253 -0.01263 1.72668 A13 2.03863 0.00034 0.00000 0.00682 0.00662 2.04525 A14 1.63732 0.00016 0.00000 0.01444 0.01431 1.65163 A15 1.70562 0.00044 0.00000 0.01156 0.01161 1.71723 A16 2.07415 -0.00180 0.00000 -0.00563 -0.00581 2.06834 A17 2.08114 0.00092 0.00000 0.00589 0.00593 2.08708 A18 2.10259 0.00084 0.00000 -0.00251 -0.00244 2.10015 A19 1.92028 0.00043 0.00000 0.00362 0.00369 1.92398 A20 1.87639 -0.00065 0.00000 -0.00314 -0.00307 1.87331 A21 1.97114 0.00041 0.00000 -0.00207 -0.00229 1.96885 A22 1.84196 0.00002 0.00000 0.00078 0.00075 1.84271 A23 1.94254 -0.00044 0.00000 -0.00083 -0.00081 1.94173 A24 1.90574 0.00020 0.00000 0.00173 0.00185 1.90758 A25 1.96660 -0.00021 0.00000 0.00085 0.00087 1.96747 A26 1.94076 -0.00027 0.00000 -0.00579 -0.00579 1.93498 A27 1.85775 0.00031 0.00000 0.00399 0.00398 1.86173 A28 1.93981 0.00041 0.00000 0.00054 0.00047 1.94028 A29 1.90665 -0.00026 0.00000 -0.00006 -0.00002 1.90663 A30 1.84613 0.00002 0.00000 0.00072 0.00073 1.84685 A31 1.90922 -0.00120 0.00000 -0.00339 -0.00363 1.90559 A32 1.85886 0.00092 0.00000 0.00363 0.00332 1.86218 A33 1.54797 -0.00041 0.00000 -0.00297 -0.00266 1.54532 A34 1.74334 -0.00099 0.00000 -0.00539 -0.00541 1.73793 A35 2.21790 -0.00045 0.00000 -0.00462 -0.00471 2.21318 A36 1.87248 0.00053 0.00000 0.00280 0.00287 1.87535 A37 2.09092 0.00011 0.00000 0.00407 0.00408 2.09500 A38 1.86589 -0.00007 0.00000 0.00982 0.00937 1.87526 A39 1.55639 -0.00019 0.00000 0.01583 0.01591 1.57231 A40 1.65785 -0.00001 0.00000 0.01507 0.01560 1.67346 A41 2.21770 0.00015 0.00000 -0.00423 -0.00448 2.21322 A42 1.88331 -0.00011 0.00000 -0.00426 -0.00460 1.87870 A43 2.10818 0.00008 0.00000 -0.00852 -0.00891 2.09928 A44 1.87797 0.00012 0.00000 -0.00113 -0.00153 1.87644 A45 2.12451 0.00018 0.00000 0.00226 0.00246 2.12697 A46 2.28062 -0.00031 0.00000 -0.00108 -0.00088 2.27974 A47 1.87246 0.00063 0.00000 0.00187 0.00184 1.87430 A48 2.12543 -0.00021 0.00000 -0.00046 -0.00045 2.12497 A49 2.28529 -0.00042 0.00000 -0.00142 -0.00141 2.28389 D1 -0.59672 0.00084 0.00000 -0.01070 -0.01071 -0.60742 D2 2.95358 0.00018 0.00000 0.00755 0.00738 2.96096 D3 1.13682 0.00001 0.00000 -0.00213 -0.00240 1.13442 D4 2.79965 0.00096 0.00000 -0.00251 -0.00240 2.79725 D5 0.06676 0.00030 0.00000 0.01574 0.01569 0.08245 D6 -1.75000 0.00014 0.00000 0.00605 0.00590 -1.74410 D7 0.03549 -0.00006 0.00000 -0.00661 -0.00665 0.02885 D8 -2.86758 -0.00001 0.00000 0.00417 0.00425 -2.86333 D9 2.92063 0.00011 0.00000 -0.01291 -0.01300 2.90763 D10 0.01755 0.00016 0.00000 -0.00213 -0.00210 0.01545 D11 2.66256 -0.00020 0.00000 0.02401 0.02396 2.68651 D12 -1.62309 -0.00031 0.00000 0.02507 0.02505 -1.59803 D13 0.48032 -0.00025 0.00000 0.02383 0.02388 0.50420 D14 -0.87558 0.00019 0.00000 0.00407 0.00404 -0.87154 D15 1.12196 0.00008 0.00000 0.00514 0.00513 1.12710 D16 -3.05781 0.00013 0.00000 0.00390 0.00396 -3.05385 D17 0.88802 0.00010 0.00000 0.01315 0.01325 0.90127 D18 2.88556 -0.00001 0.00000 0.01422 0.01435 2.89991 D19 -1.29422 0.00004 0.00000 0.01298 0.01317 -1.28105 D20 -1.09004 -0.00113 0.00000 0.03667 0.03653 -1.05351 D21 2.95081 -0.00070 0.00000 0.04191 0.04182 2.99263 D22 0.85569 -0.00066 0.00000 0.03873 0.03855 0.89424 D23 1.02486 0.00022 0.00000 0.03976 0.03960 1.06447 D24 -1.21747 0.00065 0.00000 0.04500 0.04490 -1.17257 D25 2.97059 0.00069 0.00000 0.04182 0.04162 3.01222 D26 3.07317 -0.00002 0.00000 0.04234 0.04225 3.11543 D27 0.83085 0.00041 0.00000 0.04758 0.04754 0.87839 D28 -1.26428 0.00045 0.00000 0.04440 0.04427 -1.22001 D29 0.60971 -0.00093 0.00000 0.00916 0.00918 0.61889 D30 -2.77341 -0.00098 0.00000 -0.00058 -0.00064 -2.77405 D31 -2.96067 0.00019 0.00000 -0.00257 -0.00249 -2.96316 D32 -0.06061 0.00014 0.00000 -0.01232 -0.01230 -0.07291 D33 -1.13429 -0.00010 0.00000 0.00055 0.00075 -1.13353 D34 1.76578 -0.00015 0.00000 -0.00920 -0.00906 1.75672 D35 -0.66227 0.00137 0.00000 0.00438 0.00436 -0.65791 D36 -2.85344 0.00120 0.00000 0.00757 0.00762 -2.84582 D37 1.42719 0.00113 0.00000 0.00739 0.00745 1.43464 D38 2.89685 0.00025 0.00000 0.01947 0.01943 2.91628 D39 0.70568 0.00007 0.00000 0.02266 0.02269 0.72837 D40 -1.29687 0.00001 0.00000 0.02247 0.02252 -1.27435 D41 1.14040 -0.00040 0.00000 -0.00234 -0.00258 1.13782 D42 -1.05076 -0.00057 0.00000 0.00085 0.00068 -1.05009 D43 -3.05332 -0.00064 0.00000 0.00067 0.00051 -3.05281 D44 0.87452 -0.00026 0.00000 0.04222 0.04213 0.91665 D45 3.12126 -0.00019 0.00000 0.04590 0.04581 -3.11611 D46 -1.05288 -0.00013 0.00000 0.03935 0.03931 -1.01356 D47 -1.22837 0.00037 0.00000 0.04449 0.04450 -1.18387 D48 1.01838 0.00044 0.00000 0.04817 0.04818 1.06655 D49 3.12742 0.00050 0.00000 0.04162 0.04168 -3.11408 D50 3.00025 -0.00007 0.00000 0.03312 0.03302 3.03327 D51 -1.03620 0.00000 0.00000 0.03680 0.03670 -0.99950 D52 1.07285 0.00006 0.00000 0.03025 0.03021 1.10305 D53 0.12053 0.00041 0.00000 -0.01619 -0.01619 0.10433 D54 2.31221 0.00022 0.00000 -0.02280 -0.02285 2.28936 D55 -1.94042 0.00032 0.00000 -0.02165 -0.02170 -1.96212 D56 -2.04958 -0.00013 0.00000 -0.01877 -0.01871 -2.06829 D57 0.14210 -0.00032 0.00000 -0.02538 -0.02537 0.11674 D58 2.17266 -0.00021 0.00000 -0.02423 -0.02422 2.14844 D59 2.20710 -0.00002 0.00000 -0.02029 -0.02027 2.18683 D60 -1.88441 -0.00021 0.00000 -0.02691 -0.02693 -1.91133 D61 0.14615 -0.00011 0.00000 -0.02575 -0.02578 0.12037 D62 -0.11326 -0.00035 0.00000 -0.04125 -0.04106 -0.15431 D63 3.04032 -0.00038 0.00000 -0.04571 -0.04547 2.99484 D64 0.13277 0.00013 0.00000 0.02765 0.02754 0.16030 D65 -3.01207 0.00020 0.00000 0.02471 0.02454 -2.98752 D66 0.12127 -0.00086 0.00000 -0.04513 -0.04556 0.07571 D67 -1.66185 -0.00062 0.00000 -0.07257 -0.07265 -1.73450 D68 1.88701 -0.00093 0.00000 -0.02608 -0.02622 1.86080 D69 1.88738 -0.00084 0.00000 -0.04817 -0.04849 1.83889 D70 0.10426 -0.00060 0.00000 -0.07561 -0.07557 0.02868 D71 -2.63006 -0.00092 0.00000 -0.02912 -0.02914 -2.65921 D72 -1.73306 -0.00034 0.00000 -0.04169 -0.04201 -1.77506 D73 2.76701 -0.00010 0.00000 -0.06913 -0.06909 2.69792 D74 0.03269 -0.00042 0.00000 -0.02264 -0.02266 0.01002 D75 -1.88758 -0.00022 0.00000 0.03698 0.03734 -1.85023 D76 1.24058 -0.00019 0.00000 0.04202 0.04231 1.28290 D77 0.04748 0.00055 0.00000 0.03964 0.03967 0.08715 D78 -3.10755 0.00058 0.00000 0.04468 0.04464 -3.06291 D79 2.75163 0.00082 0.00000 0.04276 0.04278 2.79441 D80 -0.40340 0.00085 0.00000 0.04779 0.04775 -0.35565 D81 1.81079 0.00003 0.00000 0.01324 0.01296 1.82375 D82 -1.32715 -0.00004 0.00000 0.01654 0.01632 -1.31083 D83 -0.10161 0.00013 0.00000 -0.00204 -0.00195 -0.10356 D84 3.04364 0.00006 0.00000 0.00126 0.00141 3.04505 D85 -2.86641 -0.00019 0.00000 0.03985 0.03972 -2.82669 D86 0.27883 -0.00026 0.00000 0.04316 0.04308 0.32192 Item Value Threshold Converged? Maximum Force 0.010690 0.000015 NO RMS Force 0.001138 0.000010 NO Maximum Displacement 0.171299 0.000060 NO RMS Displacement 0.032099 0.000040 NO Predicted change in Energy=-3.991528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982637 1.076686 0.618354 2 6 0 0.359418 0.900442 0.287035 3 6 0 -0.636541 3.444180 0.393325 4 6 0 -1.488829 2.385263 0.690205 5 1 0 -1.547504 0.254026 1.049005 6 1 0 -2.436760 2.567163 1.189778 7 6 0 1.031144 1.838757 -0.694135 8 1 0 2.109500 1.876704 -0.504573 9 1 0 0.922860 1.398699 -1.694006 10 6 0 0.406336 3.265933 -0.689341 11 1 0 1.180889 4.036472 -0.615459 12 1 0 -0.100813 3.442201 -1.647308 13 1 0 -0.963175 4.459092 0.606066 14 1 0 0.802765 -0.086937 0.393801 15 8 0 -0.383621 2.049061 3.717216 16 6 0 1.287220 1.883268 2.112074 17 6 0 0.848128 3.201409 2.122129 18 1 0 2.252115 1.524210 1.780618 19 1 0 1.394221 4.069064 1.777160 20 6 0 0.554649 1.162920 3.179041 21 8 0 0.661958 0.033893 3.576642 22 6 0 -0.153925 3.331786 3.201884 23 8 0 -0.727988 4.297041 3.629169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393536 0.000000 3 C 2.403216 2.733832 0.000000 4 C 1.404908 2.404840 1.391344 0.000000 5 H 1.086879 2.152859 3.381842 2.162025 0.000000 6 H 2.159287 3.378093 2.155060 1.086846 2.482175 7 C 2.521645 1.514710 2.557563 2.926659 3.492755 8 H 3.385602 2.154651 3.286935 3.825454 4.291896 9 H 3.013572 2.119022 3.312503 3.531857 3.864853 10 C 2.903809 2.559503 1.513780 2.504072 3.988849 11 H 3.868265 3.365115 2.161367 3.399801 4.951916 12 H 3.392122 3.227078 2.109785 2.916791 4.418991 13 H 3.382484 3.809859 1.087196 2.141065 4.268514 14 H 2.142920 1.087600 3.813187 3.383938 2.463598 15 O 3.302617 3.692908 3.613665 3.239956 3.419959 16 C 2.834435 2.271020 3.015194 3.159139 3.438052 17 C 3.182371 2.983431 2.291711 2.859697 3.946861 18 H 3.466231 2.490418 3.735666 3.990624 4.072558 19 H 3.993321 3.651227 2.535641 3.511216 4.872214 20 C 2.987943 2.910448 3.792531 3.444449 3.127649 21 O 3.541692 3.415253 4.842485 4.299575 3.364391 22 C 3.528012 3.830314 2.851938 2.997734 4.006190 23 O 4.415941 4.887657 3.347598 3.587657 4.865678 6 7 8 9 10 6 H 0.000000 7 C 4.013236 0.000000 8 H 4.900616 1.095548 0.000000 9 H 4.579145 1.097779 1.746813 0.000000 10 C 3.478874 1.557960 2.205644 2.182364 0.000000 11 H 4.301760 2.204216 2.353553 2.861414 1.095044 12 H 3.777750 2.181948 2.939746 2.286042 1.098167 13 H 2.468110 3.540337 4.164562 4.267724 2.230979 14 H 4.262904 2.223524 2.523989 2.565245 3.545714 15 O 3.297233 4.637435 4.906002 5.604568 4.639240 16 C 3.896969 2.818221 2.742815 3.854065 3.245866 17 C 3.473044 3.133953 3.200854 4.221165 2.846701 18 H 4.839669 2.777429 2.316612 3.722323 3.541355 19 H 4.156578 3.348641 3.244129 4.404773 2.775710 20 C 3.857148 3.960467 4.061534 4.892623 4.405569 21 O 4.660110 4.651169 4.706129 5.450734 5.358175 22 C 3.137603 4.337337 4.580195 5.372712 3.931903 23 O 3.444271 5.275288 5.567512 6.281869 4.582510 11 12 13 14 15 11 H 0.000000 12 H 1.749465 0.000000 13 H 2.503546 2.618287 0.000000 14 H 4.261935 4.175811 4.881596 0.000000 15 O 5.016928 5.549678 3.977862 4.124934 0.000000 16 C 3.476641 4.299983 3.737272 2.658734 2.322859 17 C 2.881397 3.894499 2.676010 3.715158 2.321511 18 H 3.633204 4.578824 4.509012 2.572872 3.312549 19 H 2.402333 3.788808 2.660996 4.419938 3.317371 20 C 4.800803 5.377582 4.448453 3.062885 1.398294 21 O 5.819248 6.283951 5.572052 3.188244 2.274621 22 C 4.104926 4.850739 2.943463 4.526396 1.401325 23 O 4.661392 5.381942 3.036564 5.659511 2.275907 16 17 18 19 20 16 C 0.000000 17 C 1.389388 0.000000 18 H 1.081577 2.213777 0.000000 19 H 2.213892 1.081686 2.685568 0.000000 20 C 1.481209 2.314872 2.228791 3.334040 0.000000 21 O 2.440513 3.490477 2.824066 4.478499 1.201793 22 C 2.315770 1.478844 3.328117 2.229389 2.281793 23 O 3.491265 2.440434 4.470653 2.825894 3.416209 21 22 23 21 O 0.000000 22 C 3.417925 0.000000 23 O 4.484322 1.201597 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 -0.955232 -0.782013 1.427191 2 6 0 -1.338786 -1.383196 0.229940 3 6 0 -1.293124 1.346930 0.364705 4 6 0 -0.914878 0.620922 1.489729 5 1 0 -0.466097 -1.371906 2.197957 6 1 0 -0.381273 1.106616 2.302504 7 6 0 -2.386980 -0.731322 -0.647952 8 1 0 -2.247652 -1.032769 -1.691956 9 1 0 -3.361968 -1.139116 -0.350932 10 6 0 -2.413142 0.820006 -0.506754 11 1 0 -2.405923 1.306560 -1.487741 12 1 0 -3.353886 1.124092 -0.028734 13 1 0 -1.108058 2.418018 0.342000 14 1 0 -1.211304 -2.457234 0.115640 15 8 0 2.070875 0.027146 0.380666 16 6 0 0.400703 -0.700273 -1.060535 17 6 0 0.375974 0.688895 -1.061143 18 1 0 0.041460 -1.355096 -1.842815 19 1 0 -0.028653 1.329539 -1.833087 20 6 0 1.528259 -1.124066 -0.198563 21 8 0 1.966941 -2.218498 0.033994 22 6 0 1.493235 1.157412 -0.213086 23 8 0 1.905582 2.265292 0.002337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237626 0.8458054 0.6459353 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9659577081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.011584 -0.003311 -0.008760 Ang= 1.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683213892 A.U. after 15 cycles NFock= 15 Conv=0.35D-09 -V/T= 2.0092 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 0.002861532 -0.000181301 -0.000580862 2 6 -0.003187979 -0.000579371 0.000169838 3 6 -0.002470120 -0.001690668 -0.000431812 4 6 0.001107294 0.001168052 0.000110012 5 1 0.000083361 0.000165290 -0.000067145 6 1 0.000103507 0.000230372 -0.000158950 7 6 0.000163346 0.000180602 0.000205777 8 1 0.000043451 0.000064299 -0.000270036 9 1 -0.000137451 -0.000058580 0.000028137 10 6 0.000361146 -0.000084346 0.000296128 11 1 0.000036436 -0.000125350 0.000217910 12 1 0.000193361 0.000146309 -0.000090069 13 1 0.000213255 0.000173804 -0.000239691 14 1 -0.000223026 -0.000084096 -0.000015794 15 8 0.000242605 0.000073985 -0.000084947 16 6 0.000975674 -0.001087708 0.000331778 17 6 -0.000422490 0.001912331 0.001162997 18 1 0.000004637 -0.000021702 0.000052352 19 1 -0.000207828 0.000073615 0.000057058 20 6 0.000206896 -0.000533744 -0.000502313 21 8 0.000000210 0.000026188 0.000043308 22 6 0.000189123 0.000139474 -0.000360629 23 8 -0.000136940 0.000092546 0.000126952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187979 RMS 0.000762193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549415 RMS 0.000329567 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03572 -0.00283 0.00212 0.00648 0.00924 Eigenvalues --- 0.01213 0.01309 0.01763 0.02024 0.02067 Eigenvalues --- 0.02361 0.02431 0.02764 0.02952 0.03380 Eigenvalues --- 0.03545 0.03669 0.03817 0.03923 0.04179 Eigenvalues --- 0.04223 0.04342 0.04435 0.04834 0.05794 Eigenvalues --- 0.05933 0.06659 0.06886 0.07285 0.07718 Eigenvalues --- 0.09673 0.10167 0.10298 0.11323 0.11449 Eigenvalues --- 0.11810 0.13789 0.15593 0.18223 0.19768 Eigenvalues --- 0.21147 0.21709 0.23337 0.23906 0.25076 Eigenvalues --- 0.25458 0.26382 0.27826 0.28473 0.28719 Eigenvalues --- 0.28954 0.29050 0.29315 0.29377 0.29492 Eigenvalues --- 0.29659 0.29795 0.30047 0.30456 0.33311 Eigenvalues --- 0.37080 0.75171 0.76098 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.59800 -0.55312 -0.14549 0.13953 0.13483 D35 D4 D1 D37 D30 1 -0.12941 -0.12716 -0.12336 -0.11682 0.11454 RFO step: Lambda0=3.342615866D-05 Lambda=-3.02549292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07858364 RMS(Int)= 0.00257048 Iteration 2 RMS(Cart)= 0.00363209 RMS(Int)= 0.00074476 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00074475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00255 0.00000 -0.02123 -0.02092 2.61248 R2 2.65489 0.00047 0.00000 -0.00815 -0.00794 2.64695 R3 2.05390 -0.00020 0.00000 -0.00135 -0.00135 2.05255 R4 2.86239 0.00017 0.00000 0.00770 0.00762 2.87001 R5 2.05527 -0.00002 0.00000 -0.00104 -0.00104 2.05423 R6 4.29161 0.00055 0.00000 -0.00398 -0.00443 4.28717 R7 2.62926 -0.00181 0.00000 -0.02212 -0.02222 2.60704 R8 2.86063 0.00002 0.00000 0.00654 0.00695 2.86758 R9 2.05450 0.00005 0.00000 0.00179 0.00179 2.05629 R10 4.33071 0.00055 0.00000 -0.12286 -0.12277 4.20794 R11 2.05384 -0.00012 0.00000 -0.00128 -0.00128 2.05256 R12 2.07029 0.00000 0.00000 -0.00110 -0.00110 2.06918 R13 2.07450 0.00001 0.00000 0.00076 0.00076 2.07526 R14 2.94412 -0.00015 0.00000 -0.00314 -0.00272 2.94140 R15 2.06933 -0.00005 0.00000 -0.00069 -0.00069 2.06865 R16 2.07523 0.00001 0.00000 -0.00025 -0.00025 2.07498 R17 2.64239 0.00016 0.00000 0.00605 0.00605 2.64845 R18 2.64812 0.00021 0.00000 -0.00278 -0.00262 2.64550 R19 2.62556 0.00163 0.00000 0.03730 0.03655 2.66211 R20 2.04389 0.00000 0.00000 0.00007 0.00007 2.04395 R21 2.79908 -0.00041 0.00000 -0.00907 -0.00922 2.78986 R22 2.04409 -0.00006 0.00000 -0.00053 -0.00053 2.04356 R23 2.79461 -0.00037 0.00000 -0.00086 -0.00078 2.79383 R24 2.27106 -0.00001 0.00000 0.00026 0.00026 2.27132 R25 2.27069 0.00018 0.00000 0.00061 0.00061 2.27130 A1 2.06798 0.00042 0.00000 0.01871 0.01812 2.08610 A2 2.09323 -0.00018 0.00000 -0.00622 -0.00616 2.08707 A3 2.09149 -0.00020 0.00000 -0.00390 -0.00406 2.08743 A4 2.09757 -0.00009 0.00000 -0.02481 -0.02530 2.07228 A5 2.07608 0.00008 0.00000 0.00180 0.00131 2.07739 A6 1.71899 0.00010 0.00000 0.01411 0.01383 1.73282 A7 2.03219 0.00002 0.00000 0.01371 0.01454 2.04673 A8 1.64215 -0.00013 0.00000 -0.01429 -0.01547 1.62668 A9 1.71880 -0.00003 0.00000 0.02224 0.02315 1.74195 A10 2.07716 -0.00011 0.00000 0.00940 0.00877 2.08593 A11 2.07680 0.00022 0.00000 0.01001 0.01002 2.08682 A12 1.72668 0.00008 0.00000 0.01861 0.01834 1.74502 A13 2.04525 -0.00007 0.00000 -0.02659 -0.02600 2.01925 A14 1.65163 -0.00002 0.00000 -0.00511 -0.00587 1.64576 A15 1.71723 -0.00017 0.00000 0.00203 0.00247 1.71970 A16 2.06834 0.00014 0.00000 -0.00534 -0.00625 2.06209 A17 2.08708 0.00022 0.00000 0.01559 0.01594 2.10302 A18 2.10015 -0.00033 0.00000 -0.00421 -0.00403 2.09612 A19 1.92398 0.00010 0.00000 0.00724 0.00808 1.93206 A20 1.87331 0.00001 0.00000 -0.00752 -0.00661 1.86670 A21 1.96885 -0.00005 0.00000 0.00368 0.00091 1.96976 A22 1.84271 -0.00003 0.00000 -0.00114 -0.00154 1.84116 A23 1.94173 0.00009 0.00000 -0.00827 -0.00759 1.93414 A24 1.90758 -0.00011 0.00000 0.00572 0.00668 1.91427 A25 1.96747 -0.00003 0.00000 0.00226 0.00004 1.96751 A26 1.93498 0.00002 0.00000 -0.01165 -0.01080 1.92418 A27 1.86173 0.00004 0.00000 0.00999 0.01054 1.87227 A28 1.94028 0.00017 0.00000 0.00395 0.00428 1.94456 A29 1.90663 -0.00021 0.00000 -0.00371 -0.00277 1.90387 A30 1.84685 0.00000 0.00000 -0.00069 -0.00100 1.84585 A31 1.90559 0.00054 0.00000 0.00599 0.00598 1.91157 A32 1.86218 -0.00012 0.00000 0.00575 0.00256 1.86474 A33 1.54532 0.00013 0.00000 0.03028 0.03156 1.57687 A34 1.73793 -0.00012 0.00000 -0.05853 -0.05766 1.68027 A35 2.21318 0.00019 0.00000 0.00963 0.00895 2.22213 A36 1.87535 -0.00002 0.00000 0.00057 0.00115 1.87650 A37 2.09500 -0.00013 0.00000 -0.00330 -0.00317 2.09183 A38 1.87526 -0.00042 0.00000 0.00169 -0.00109 1.87417 A39 1.57231 0.00010 0.00000 0.00451 0.00557 1.57787 A40 1.67346 0.00022 0.00000 0.05727 0.05894 1.73240 A41 2.21322 0.00016 0.00000 -0.00474 -0.00514 2.20808 A42 1.87870 -0.00008 0.00000 -0.00907 -0.00933 1.86937 A43 2.09928 -0.00003 0.00000 -0.01327 -0.01440 2.08487 A44 1.87644 -0.00021 0.00000 -0.00337 -0.00387 1.87257 A45 2.12697 0.00007 0.00000 -0.00270 -0.00247 2.12450 A46 2.27974 0.00014 0.00000 0.00613 0.00637 2.28611 A47 1.87430 -0.00020 0.00000 0.00056 0.00037 1.87467 A48 2.12497 -0.00001 0.00000 0.00028 0.00035 2.12532 A49 2.28389 0.00021 0.00000 -0.00088 -0.00079 2.28310 D1 -0.60742 0.00023 0.00000 -0.00084 -0.00050 -0.60792 D2 2.96096 0.00017 0.00000 0.02011 0.01968 2.98065 D3 1.13442 0.00012 0.00000 -0.01531 -0.01678 1.11764 D4 2.79725 0.00009 0.00000 -0.03660 -0.03603 2.76122 D5 0.08245 0.00002 0.00000 -0.01565 -0.01585 0.06660 D6 -1.74410 -0.00003 0.00000 -0.05108 -0.05231 -1.79641 D7 0.02885 -0.00004 0.00000 -0.04927 -0.04959 -0.02074 D8 -2.86333 -0.00014 0.00000 -0.07541 -0.07565 -2.93897 D9 2.90763 0.00011 0.00000 -0.01391 -0.01437 2.89326 D10 0.01545 0.00001 0.00000 -0.04005 -0.04043 -0.02497 D11 2.68651 -0.00007 0.00000 0.08545 0.08498 2.77150 D12 -1.59803 -0.00005 0.00000 0.08369 0.08363 -1.51441 D13 0.50420 -0.00022 0.00000 0.08800 0.08805 0.59225 D14 -0.87154 0.00000 0.00000 0.06249 0.06225 -0.80929 D15 1.12710 0.00002 0.00000 0.06073 0.06090 1.18800 D16 -3.05385 -0.00015 0.00000 0.06504 0.06532 -2.98853 D17 0.90127 -0.00009 0.00000 0.08257 0.08282 0.98409 D18 2.89991 -0.00007 0.00000 0.08081 0.08147 2.98137 D19 -1.28105 -0.00024 0.00000 0.08512 0.08589 -1.19516 D20 -1.05351 0.00037 0.00000 0.12531 0.12488 -0.92863 D21 2.99263 0.00015 0.00000 0.10296 0.10276 3.09540 D22 0.89424 0.00027 0.00000 0.10487 0.10509 0.99933 D23 1.06447 0.00027 0.00000 0.09920 0.09784 1.16231 D24 -1.17257 0.00005 0.00000 0.07685 0.07573 -1.09684 D25 3.01222 0.00017 0.00000 0.07876 0.07805 3.09027 D26 3.11543 0.00027 0.00000 0.11382 0.11305 -3.05471 D27 0.87839 0.00005 0.00000 0.09146 0.09093 0.96932 D28 -1.22001 0.00016 0.00000 0.09338 0.09325 -1.12675 D29 0.61889 -0.00021 0.00000 0.01561 0.01534 0.63423 D30 -2.77405 -0.00002 0.00000 0.04486 0.04423 -2.72981 D31 -2.96316 -0.00011 0.00000 -0.00884 -0.00888 -2.97204 D32 -0.07291 0.00008 0.00000 0.02041 0.02001 -0.05290 D33 -1.13353 -0.00020 0.00000 0.00811 0.00883 -1.12470 D34 1.75672 -0.00001 0.00000 0.03736 0.03773 1.79445 D35 -0.65791 0.00041 0.00000 0.07837 0.07822 -0.57969 D36 -2.84582 0.00020 0.00000 0.08054 0.08093 -2.76489 D37 1.43464 0.00017 0.00000 0.08167 0.08177 1.51641 D38 2.91628 0.00024 0.00000 0.09346 0.09294 3.00922 D39 0.72837 0.00003 0.00000 0.09562 0.09565 0.82403 D40 -1.27435 0.00000 0.00000 0.09676 0.09649 -1.17786 D41 1.13782 0.00047 0.00000 0.09899 0.09799 1.23581 D42 -1.05009 0.00025 0.00000 0.10115 0.10070 -0.94939 D43 -3.05281 0.00022 0.00000 0.10229 0.10154 -2.95127 D44 0.91665 -0.00011 0.00000 0.09730 0.09742 1.01407 D45 -3.11611 -0.00001 0.00000 0.09445 0.09385 -3.02226 D46 -1.01356 -0.00001 0.00000 0.08520 0.08499 -0.92857 D47 -1.18387 -0.00001 0.00000 0.08533 0.08632 -1.09755 D48 1.06655 0.00010 0.00000 0.08248 0.08275 1.14930 D49 -3.11408 0.00010 0.00000 0.07323 0.07389 -3.04020 D50 3.03327 0.00010 0.00000 0.11333 0.11377 -3.13615 D51 -0.99950 0.00020 0.00000 0.11047 0.11020 -0.88930 D52 1.10305 0.00020 0.00000 0.10123 0.10134 1.20439 D53 0.10433 -0.00010 0.00000 -0.12405 -0.12421 -0.01988 D54 2.28936 0.00003 0.00000 -0.13470 -0.13517 2.15419 D55 -1.96212 0.00000 0.00000 -0.13548 -0.13558 -2.09770 D56 -2.06829 -0.00026 0.00000 -0.13002 -0.12970 -2.19799 D57 0.11674 -0.00012 0.00000 -0.14066 -0.14066 -0.02392 D58 2.14844 -0.00015 0.00000 -0.14145 -0.14107 2.00738 D59 2.18683 -0.00020 0.00000 -0.12728 -0.12741 2.05941 D60 -1.91133 -0.00007 0.00000 -0.13793 -0.13837 -2.04970 D61 0.12037 -0.00010 0.00000 -0.13871 -0.13878 -0.01841 D62 -0.15431 0.00012 0.00000 -0.02586 -0.02527 -0.17958 D63 2.99484 0.00007 0.00000 -0.03290 -0.03213 2.96272 D64 0.16030 -0.00010 0.00000 0.03212 0.03164 0.19195 D65 -2.98752 -0.00015 0.00000 0.02537 0.02459 -2.96293 D66 0.07571 -0.00020 0.00000 -0.11467 -0.11539 -0.03969 D67 -1.73450 -0.00007 0.00000 -0.11978 -0.11936 -1.85386 D68 1.86080 -0.00016 0.00000 -0.05342 -0.05344 1.80736 D69 1.83889 -0.00005 0.00000 -0.06539 -0.06670 1.77219 D70 0.02868 0.00009 0.00000 -0.07050 -0.07067 -0.04198 D71 -2.65921 0.00000 0.00000 -0.00414 -0.00474 -2.66395 D72 -1.77506 -0.00001 0.00000 -0.05155 -0.05235 -1.82742 D73 2.69792 0.00012 0.00000 -0.05667 -0.05632 2.64160 D74 0.01002 0.00003 0.00000 0.00969 0.00961 0.01963 D75 -1.85023 0.00006 0.00000 0.02575 0.02760 -1.82263 D76 1.28290 0.00012 0.00000 0.03357 0.03527 1.31817 D77 0.08715 -0.00013 0.00000 0.00870 0.00830 0.09544 D78 -3.06291 -0.00006 0.00000 0.01651 0.01596 -3.04695 D79 2.79441 0.00000 0.00000 0.02548 0.02516 2.81957 D80 -0.35565 0.00006 0.00000 0.03330 0.03283 -0.32282 D81 1.82375 -0.00030 0.00000 -0.00380 -0.00552 1.81823 D82 -1.31083 -0.00025 0.00000 0.00378 0.00239 -1.30844 D83 -0.10356 0.00008 0.00000 -0.02517 -0.02466 -0.12822 D84 3.04505 0.00013 0.00000 -0.01759 -0.01674 3.02830 D85 -2.82669 -0.00006 0.00000 0.03348 0.03299 -2.79370 D86 0.32192 -0.00001 0.00000 0.04106 0.04091 0.36282 Item Value Threshold Converged? Maximum Force 0.002549 0.000015 NO RMS Force 0.000330 0.000010 NO Maximum Displacement 0.330674 0.000060 NO RMS Displacement 0.078564 0.000040 NO Predicted change in Energy=-1.404792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995828 1.106078 0.648902 2 6 0 0.330894 0.883315 0.330483 3 6 0 -0.616179 3.446289 0.388542 4 6 0 -1.490532 2.416377 0.667904 5 1 0 -1.584804 0.303866 1.084003 6 1 0 -2.466779 2.630835 1.093009 7 6 0 0.995554 1.781381 -0.698248 8 1 0 2.084591 1.757249 -0.587058 9 1 0 0.791667 1.343891 -1.684670 10 6 0 0.467324 3.244878 -0.654593 11 1 0 1.281788 3.959262 -0.497646 12 1 0 0.031902 3.498634 -1.630142 13 1 0 -0.929764 4.475623 0.550387 14 1 0 0.745281 -0.112751 0.463951 15 8 0 -0.354242 1.976523 3.691772 16 6 0 1.310397 1.946769 2.078776 17 6 0 0.776074 3.249724 2.115212 18 1 0 2.286801 1.648201 1.721878 19 1 0 1.280312 4.160391 1.822175 20 6 0 0.643953 1.163458 3.137940 21 8 0 0.836943 0.043815 3.530108 22 6 0 -0.207041 3.285902 3.218815 23 8 0 -0.828900 4.201619 3.687181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382464 0.000000 3 C 2.385059 2.732976 0.000000 4 C 1.400706 2.404522 1.379585 0.000000 5 H 1.086163 2.138564 3.361060 2.155163 0.000000 6 H 2.164673 3.385594 2.141485 1.086169 2.488522 7 C 2.497288 1.518744 2.559437 2.906925 3.466658 8 H 3.382396 2.163584 3.331488 3.845892 4.285934 9 H 2.949111 2.117849 3.271135 3.448662 3.794051 10 C 2.900755 2.562415 1.517458 2.503720 3.985411 11 H 3.826586 3.324371 2.156560 3.380053 4.907228 12 H 3.460432 3.282277 2.120811 2.961436 4.492979 13 H 3.371632 3.813436 1.088144 2.137467 4.256452 14 H 2.133357 1.087050 3.811303 3.381855 2.446902 15 O 3.229297 3.600386 3.624934 3.260123 3.333545 16 C 2.840769 2.268675 2.969368 3.171166 3.474319 17 C 3.144029 2.997221 2.226746 2.815435 3.913466 18 H 3.495830 2.519246 3.665815 3.996148 4.147704 19 H 3.985750 3.723676 2.482322 3.471527 4.860717 20 C 2.981188 2.838714 3.789253 3.496700 3.150383 21 O 3.576143 3.346408 4.853641 4.386160 3.451944 22 C 3.460964 3.795295 2.864186 2.985058 3.917677 23 O 4.340666 4.860421 3.390692 3.569437 4.747674 6 7 8 9 10 6 H 0.000000 7 C 3.989726 0.000000 8 H 4.929578 1.094965 0.000000 9 H 4.470928 1.098179 1.745643 0.000000 10 C 3.469888 1.556520 2.198444 2.186323 0.000000 11 H 4.283299 2.205750 2.345495 2.913659 1.094681 12 H 3.796318 2.178533 2.886863 2.285418 1.098035 13 H 2.461726 3.539050 4.215409 4.215039 2.217784 14 H 4.270867 2.236310 2.528888 2.596253 3.549940 15 O 3.412405 4.596988 4.929947 5.533485 4.601585 16 C 3.963173 2.799703 2.782439 3.846566 3.141204 17 C 3.456012 3.181157 3.352904 4.251065 2.786965 18 H 4.894647 2.746282 2.320338 3.732640 3.392269 19 H 4.112410 3.477543 3.496621 4.524313 2.762878 20 C 4.001448 3.901511 4.037776 4.828244 4.329759 21 O 4.852494 4.574198 4.630717 5.374585 5.281586 22 C 3.170896 4.364997 4.698194 5.367774 3.931888 23 O 3.446700 5.330870 5.721232 6.296796 4.631043 11 12 13 14 15 11 H 0.000000 12 H 1.748411 0.000000 13 H 2.501193 2.575659 0.000000 14 H 4.218269 4.235119 4.885328 0.000000 15 O 4.915188 5.548756 4.055247 3.999105 0.000000 16 C 3.269387 4.218875 3.708018 2.677431 2.318116 17 C 2.754310 3.826673 2.619426 3.746178 2.320387 18 H 3.358175 4.443502 4.439932 2.656994 3.311100 19 H 2.328525 3.730274 2.569290 4.515614 3.307028 20 C 4.630425 5.344367 4.488034 2.964657 1.401498 21 O 5.634839 6.261952 5.625026 3.071519 2.276053 22 C 4.059817 4.859500 3.009697 4.477392 1.399939 23 O 4.693242 5.432228 3.150354 5.610797 2.275165 16 17 18 19 20 16 C 0.000000 17 C 1.408729 0.000000 18 H 1.081612 2.236489 0.000000 19 H 2.228647 1.081407 2.708169 0.000000 20 C 1.476331 2.327215 2.222421 3.334335 0.000000 21 O 2.439622 3.504780 2.818836 4.478817 1.201932 22 C 2.322840 1.478433 3.337984 2.219809 2.288121 23 O 3.499701 2.439904 4.482182 2.815798 3.420728 21 22 23 21 O 0.000000 22 C 3.420224 0.000000 23 O 4.481857 1.201920 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 -0.933455 -0.654161 1.466955 2 6 0 -1.298806 -1.356867 0.333849 3 6 0 -1.295599 1.375302 0.267521 4 6 0 -0.942038 0.746320 1.443374 5 1 0 -0.444759 -1.173978 2.285928 6 1 0 -0.484560 1.313945 2.248532 7 6 0 -2.386913 -0.787081 -0.559431 8 1 0 -2.320680 -1.209408 -1.567499 9 1 0 -3.347119 -1.136878 -0.157381 10 6 0 -2.375124 0.768588 -0.609522 11 1 0 -2.278914 1.134695 -1.636672 12 1 0 -3.340244 1.146760 -0.247294 13 1 0 -1.158801 2.450543 0.171602 14 1 0 -1.146207 -2.432852 0.308420 15 8 0 2.045672 -0.024970 0.391185 16 6 0 0.366477 -0.697409 -1.058571 17 6 0 0.377234 0.711200 -1.043584 18 1 0 -0.019807 -1.341963 -1.836529 19 1 0 0.029936 1.365743 -1.831238 20 6 0 1.480814 -1.159335 -0.207437 21 8 0 1.905551 -2.263558 0.004530 22 6 0 1.519012 1.128462 -0.202157 23 8 0 1.978970 2.217687 0.013803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239163 0.8545592 0.6503345 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8256006281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.016695 0.000698 0.006320 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682687447 A.U. after 15 cycles NFock= 15 Conv=0.38D-09 -V/T= 2.0091 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 -0.010526000 -0.003129825 0.002149609 2 6 0.008274060 0.005167642 -0.002671764 3 6 0.010474717 0.010745780 -0.002596355 4 6 -0.007121283 -0.007653647 0.000861784 5 1 -0.000835818 -0.000101196 0.000534249 6 1 0.000193330 -0.001110757 0.001681538 7 6 0.001965993 -0.001850948 -0.000316974 8 1 0.000075417 -0.000544576 0.000011711 9 1 -0.000498501 0.000520673 -0.000102215 10 6 -0.000631845 -0.000850497 -0.000559886 11 1 0.000520184 -0.000245010 -0.000305962 12 1 -0.000402546 0.000413688 0.000425107 13 1 -0.001102423 -0.000562028 0.000090392 14 1 0.000873366 0.000357351 0.000103773 15 8 -0.000470928 0.000189067 0.001514772 16 6 -0.004871193 0.005868379 -0.000857261 17 6 0.004170911 -0.007981457 -0.000797157 18 1 0.000112198 0.001157320 0.000053042 19 1 0.000903956 -0.000143848 -0.000263723 20 6 0.000292697 0.001703989 0.001653268 21 8 -0.000316761 -0.000053935 -0.000510527 22 6 -0.001424099 -0.001678573 0.000478288 23 8 0.000344568 -0.000217595 -0.000575708 ------------------------------------------------------------------- Cartesian Forces: Max 0.010745780 RMS 0.003285285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011771898 RMS 0.001527249 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 23 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03292 -0.00164 0.00158 0.00646 0.00934 Eigenvalues --- 0.01064 0.01243 0.01563 0.01947 0.02081 Eigenvalues --- 0.02342 0.02397 0.02674 0.02962 0.03402 Eigenvalues --- 0.03554 0.03615 0.03844 0.03972 0.04227 Eigenvalues --- 0.04239 0.04310 0.04461 0.04837 0.05944 Eigenvalues --- 0.06005 0.06751 0.06908 0.07313 0.07951 Eigenvalues --- 0.09744 0.10231 0.10374 0.11391 0.11644 Eigenvalues --- 0.11899 0.13976 0.15623 0.18254 0.19751 Eigenvalues --- 0.21140 0.21694 0.23396 0.24657 0.25067 Eigenvalues --- 0.25507 0.26460 0.28167 0.28474 0.28813 Eigenvalues --- 0.29037 0.29109 0.29312 0.29377 0.29495 Eigenvalues --- 0.29687 0.29796 0.30098 0.31071 0.33328 Eigenvalues --- 0.37768 0.75169 0.76101 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.61317 -0.53704 -0.14791 0.14535 0.14186 D4 D1 D35 R19 D71 1 -0.12712 -0.12541 -0.11922 0.11032 0.10923 RFO step: Lambda0=2.688445893D-05 Lambda=-2.40884634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.04816838 RMS(Int)= 0.00181115 Iteration 2 RMS(Cart)= 0.00206603 RMS(Int)= 0.00078732 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00078732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 0.00911 0.00000 0.04956 0.04998 2.66245 R2 2.64695 -0.00164 0.00000 -0.00963 -0.00905 2.63790 R3 2.05255 0.00074 0.00000 0.00167 0.00167 2.05422 R4 2.87001 -0.00027 0.00000 -0.00291 -0.00301 2.86700 R5 2.05423 0.00002 0.00000 0.00062 0.00062 2.05484 R6 4.28717 0.00032 0.00000 -0.16156 -0.16152 4.12566 R7 2.60704 0.01177 0.00000 0.08631 0.08643 2.69347 R8 2.86758 0.00028 0.00000 -0.00769 -0.00767 2.85991 R9 2.05629 -0.00020 0.00000 -0.00416 -0.00416 2.05214 R10 4.20794 0.00000 0.00000 0.15851 0.15820 4.36614 R11 2.05256 0.00026 0.00000 0.00079 0.00079 2.05336 R12 2.06918 0.00009 0.00000 -0.00070 -0.00070 2.06848 R13 2.07526 -0.00002 0.00000 -0.00051 -0.00051 2.07474 R14 2.94140 0.00018 0.00000 0.00138 0.00128 2.94267 R15 2.06865 0.00018 0.00000 0.00064 0.00064 2.06928 R16 2.07498 -0.00012 0.00000 0.00090 0.00090 2.07589 R17 2.64845 -0.00029 0.00000 -0.00902 -0.00931 2.63914 R18 2.64550 -0.00094 0.00000 0.00742 0.00727 2.65277 R19 2.66211 -0.00800 0.00000 -0.02918 -0.02937 2.63274 R20 2.04395 -0.00024 0.00000 0.00315 0.00315 2.04710 R21 2.78986 0.00111 0.00000 0.02046 0.02042 2.81028 R22 2.04356 0.00037 0.00000 -0.00231 -0.00231 2.04125 R23 2.79383 0.00149 0.00000 -0.01062 -0.01042 2.78341 R24 2.27132 -0.00017 0.00000 -0.00113 -0.00113 2.27020 R25 2.27130 -0.00057 0.00000 -0.00023 -0.00023 2.27107 A1 2.08610 -0.00265 0.00000 -0.02710 -0.02665 2.05945 A2 2.08707 0.00190 0.00000 0.02217 0.02177 2.10885 A3 2.08743 0.00062 0.00000 0.00991 0.00965 2.09708 A4 2.07228 0.00236 0.00000 -0.00798 -0.01230 2.05998 A5 2.07739 -0.00135 0.00000 -0.02638 -0.02829 2.04910 A6 1.73282 -0.00002 0.00000 0.04207 0.04241 1.77523 A7 2.04673 -0.00108 0.00000 -0.01796 -0.01993 2.02680 A8 1.62668 0.00005 0.00000 0.06423 0.06434 1.69102 A9 1.74195 0.00024 0.00000 0.01391 0.01448 1.75643 A10 2.08593 0.00039 0.00000 0.00585 0.00445 2.09038 A11 2.08682 -0.00076 0.00000 0.00157 0.00161 2.08843 A12 1.74502 -0.00083 0.00000 -0.01862 -0.01805 1.72697 A13 2.01925 0.00043 0.00000 0.00980 0.01027 2.02952 A14 1.64576 0.00013 0.00000 -0.03126 -0.03167 1.61409 A15 1.71970 0.00065 0.00000 0.01189 0.01192 1.73162 A16 2.06209 -0.00077 0.00000 -0.00234 -0.00258 2.05951 A17 2.10302 -0.00091 0.00000 0.00221 0.00157 2.10459 A18 2.09612 0.00152 0.00000 0.01147 0.01093 2.10705 A19 1.93206 0.00013 0.00000 0.00237 0.00311 1.93517 A20 1.86670 -0.00011 0.00000 -0.00070 -0.00003 1.86667 A21 1.96976 -0.00012 0.00000 -0.00905 -0.01142 1.95834 A22 1.84116 0.00007 0.00000 0.00824 0.00788 1.84904 A23 1.93414 -0.00037 0.00000 -0.00397 -0.00312 1.93102 A24 1.91427 0.00043 0.00000 0.00452 0.00502 1.91929 A25 1.96751 0.00029 0.00000 0.00437 0.00202 1.96953 A26 1.92418 0.00016 0.00000 -0.00090 -0.00018 1.92400 A27 1.87227 -0.00034 0.00000 0.00133 0.00198 1.87425 A28 1.94456 -0.00094 0.00000 -0.00746 -0.00663 1.93792 A29 1.90387 0.00084 0.00000 0.01122 0.01175 1.91561 A30 1.84585 0.00002 0.00000 -0.00883 -0.00916 1.83669 A31 1.91157 -0.00251 0.00000 -0.00986 -0.01012 1.90145 A32 1.86474 0.00105 0.00000 0.04205 0.04185 1.90659 A33 1.57687 -0.00019 0.00000 0.07338 0.07399 1.65086 A34 1.68027 -0.00003 0.00000 -0.02384 -0.02355 1.65672 A35 2.22213 -0.00133 0.00000 -0.01960 -0.02431 2.19782 A36 1.87650 0.00050 0.00000 -0.00842 -0.00849 1.86801 A37 2.09183 0.00049 0.00000 -0.01858 -0.01985 2.07198 A38 1.87417 0.00104 0.00000 -0.03738 -0.03776 1.83641 A39 1.57787 -0.00047 0.00000 -0.03327 -0.03286 1.54501 A40 1.73240 -0.00051 0.00000 -0.00428 -0.00369 1.72871 A41 2.20808 -0.00076 0.00000 0.02025 0.01821 2.22629 A42 1.86937 0.00040 0.00000 0.01226 0.01206 1.88144 A43 2.08487 0.00034 0.00000 0.00756 0.00638 2.09125 A44 1.87257 0.00074 0.00000 0.00108 0.00088 1.87345 A45 2.12450 -0.00024 0.00000 0.00623 0.00618 2.13068 A46 2.28611 -0.00050 0.00000 -0.00733 -0.00738 2.27873 A47 1.87467 0.00085 0.00000 -0.00158 -0.00158 1.87309 A48 2.12532 0.00002 0.00000 -0.00150 -0.00185 2.12347 A49 2.28310 -0.00086 0.00000 0.00359 0.00324 2.28633 D1 -0.60792 -0.00078 0.00000 -0.07096 -0.07006 -0.67798 D2 2.98065 -0.00033 0.00000 0.06058 0.06028 3.04093 D3 1.11764 -0.00015 0.00000 0.02645 0.02695 1.14459 D4 2.76122 -0.00020 0.00000 -0.09696 -0.09625 2.66497 D5 0.06660 0.00025 0.00000 0.03457 0.03409 0.10069 D6 -1.79641 0.00043 0.00000 0.00045 0.00076 -1.79564 D7 -0.02074 0.00010 0.00000 0.00241 0.00277 -0.01798 D8 -2.93897 0.00066 0.00000 -0.05590 -0.05570 -2.99467 D9 2.89326 -0.00031 0.00000 0.03003 0.03041 2.92367 D10 -0.02497 0.00025 0.00000 -0.02828 -0.02805 -0.05303 D11 2.77150 0.00093 0.00000 0.13752 0.13705 2.90855 D12 -1.51441 0.00103 0.00000 0.14808 0.14796 -1.36644 D13 0.59225 0.00141 0.00000 0.14775 0.14730 0.73955 D14 -0.80929 0.00041 0.00000 0.00607 0.00620 -0.80309 D15 1.18800 0.00050 0.00000 0.01663 0.01711 1.20510 D16 -2.98853 0.00089 0.00000 0.01630 0.01645 -2.97208 D17 0.98409 0.00052 0.00000 0.05354 0.05319 1.03728 D18 2.98137 0.00061 0.00000 0.06410 0.06410 3.04548 D19 -1.19516 0.00100 0.00000 0.06377 0.06344 -1.13171 D20 -0.92863 -0.00249 0.00000 -0.01350 -0.01324 -0.94187 D21 3.09540 -0.00125 0.00000 -0.03235 -0.03437 3.06103 D22 0.99933 -0.00172 0.00000 -0.02150 -0.02200 0.97733 D23 1.16231 -0.00006 0.00000 -0.00088 -0.00002 1.16229 D24 -1.09684 0.00117 0.00000 -0.01973 -0.02116 -1.11800 D25 3.09027 0.00071 0.00000 -0.00888 -0.00878 3.08148 D26 -3.05471 -0.00113 0.00000 -0.00257 -0.00155 -3.05626 D27 0.96932 0.00011 0.00000 -0.02142 -0.02269 0.94663 D28 -1.12675 -0.00035 0.00000 -0.01058 -0.01032 -1.13707 D29 0.63423 0.00005 0.00000 -0.01066 -0.01110 0.62313 D30 -2.72981 -0.00082 0.00000 0.04620 0.04621 -2.68360 D31 -2.97204 0.00031 0.00000 0.03314 0.03274 -2.93930 D32 -0.05290 -0.00057 0.00000 0.09000 0.09005 0.03715 D33 -1.12470 0.00029 0.00000 0.03604 0.03603 -1.08867 D34 1.79445 -0.00058 0.00000 0.09289 0.09334 1.88779 D35 -0.57969 -0.00064 0.00000 0.08222 0.08232 -0.49737 D36 -2.76489 0.00026 0.00000 0.08948 0.08968 -2.67521 D37 1.51641 0.00034 0.00000 0.09965 0.09951 1.61593 D38 3.00922 -0.00058 0.00000 0.04214 0.04209 3.05131 D39 0.82403 0.00032 0.00000 0.04940 0.04945 0.87348 D40 -1.17786 0.00041 0.00000 0.05957 0.05928 -1.11858 D41 1.23581 -0.00145 0.00000 0.04290 0.04319 1.27900 D42 -0.94939 -0.00055 0.00000 0.05015 0.05055 -0.89883 D43 -2.95127 -0.00046 0.00000 0.06033 0.06038 -2.89089 D44 1.01407 0.00091 0.00000 0.00339 0.00335 1.01742 D45 -3.02226 0.00016 0.00000 0.00199 0.00229 -3.01997 D46 -0.92857 0.00037 0.00000 0.00286 0.00254 -0.92603 D47 -1.09755 0.00063 0.00000 0.00877 0.00908 -1.08847 D48 1.14930 -0.00011 0.00000 0.00737 0.00803 1.15733 D49 -3.04020 0.00009 0.00000 0.00823 0.00827 -3.03193 D50 -3.13615 0.00006 0.00000 0.00328 0.00334 -3.13281 D51 -0.88930 -0.00068 0.00000 0.00188 0.00229 -0.88701 D52 1.20439 -0.00047 0.00000 0.00274 0.00253 1.20693 D53 -0.01988 0.00041 0.00000 -0.13379 -0.13364 -0.15352 D54 2.15419 0.00010 0.00000 -0.13746 -0.13749 2.01670 D55 -2.09770 0.00009 0.00000 -0.14574 -0.14543 -2.24313 D56 -2.19799 0.00061 0.00000 -0.12699 -0.12682 -2.32481 D57 -0.02392 0.00031 0.00000 -0.13066 -0.13068 -0.15459 D58 2.00738 0.00030 0.00000 -0.13894 -0.13862 1.86876 D59 2.05941 0.00048 0.00000 -0.13742 -0.13763 1.92179 D60 -2.04970 0.00018 0.00000 -0.14109 -0.14148 -2.19118 D61 -0.01841 0.00017 0.00000 -0.14937 -0.14942 -0.16783 D62 -0.17958 -0.00021 0.00000 -0.03559 -0.03554 -0.21513 D63 2.96272 0.00001 0.00000 -0.01202 -0.01177 2.95094 D64 0.19195 -0.00019 0.00000 0.02680 0.02687 0.21882 D65 -2.96293 0.00027 0.00000 0.06321 0.06311 -2.89983 D66 -0.03969 -0.00007 0.00000 -0.01241 -0.01276 -0.05245 D67 -1.85386 0.00008 0.00000 0.05345 0.05422 -1.79964 D68 1.80736 -0.00005 0.00000 -0.02744 -0.02754 1.77982 D69 1.77219 -0.00008 0.00000 0.11323 0.11174 1.88393 D70 -0.04198 0.00006 0.00000 0.17909 0.17873 0.13675 D71 -2.66395 -0.00006 0.00000 0.09820 0.09697 -2.56698 D72 -1.82742 -0.00064 0.00000 0.00098 0.00081 -1.82660 D73 2.64160 -0.00049 0.00000 0.06684 0.06780 2.70939 D74 0.01963 -0.00062 0.00000 -0.01405 -0.01396 0.00567 D75 -1.82263 -0.00053 0.00000 -0.00267 -0.00251 -1.82514 D76 1.31817 -0.00079 0.00000 -0.02923 -0.02902 1.28915 D77 0.09544 0.00070 0.00000 0.03159 0.03169 0.12713 D78 -3.04695 0.00045 0.00000 0.00503 0.00518 -3.04176 D79 2.81957 -0.00037 0.00000 -0.07130 -0.07149 2.74808 D80 -0.32282 -0.00063 0.00000 -0.09785 -0.09799 -0.42081 D81 1.81823 0.00131 0.00000 -0.04634 -0.04669 1.77154 D82 -1.30844 0.00078 0.00000 -0.08719 -0.08749 -1.39593 D83 -0.12822 0.00025 0.00000 -0.00763 -0.00766 -0.13587 D84 3.02830 -0.00027 0.00000 -0.04848 -0.04846 2.97984 D85 -2.79370 0.00053 0.00000 -0.08608 -0.08593 -2.87963 D86 0.36282 0.00001 0.00000 -0.12693 -0.12673 0.23609 Item Value Threshold Converged? Maximum Force 0.011772 0.000015 NO RMS Force 0.001527 0.000010 NO Maximum Displacement 0.220544 0.000060 NO RMS Displacement 0.048322 0.000040 NO Predicted change in Energy=-1.789301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997595 1.091535 0.684584 2 6 0 0.370455 0.923654 0.392554 3 6 0 -0.633181 3.458442 0.347985 4 6 0 -1.520565 2.385383 0.652347 5 1 0 -1.581394 0.276928 1.105611 6 1 0 -2.530761 2.582220 1.000822 7 6 0 0.973203 1.772337 -0.711158 8 1 0 2.066543 1.726872 -0.685223 9 1 0 0.674961 1.316648 -1.664468 10 6 0 0.483692 3.249393 -0.651649 11 1 0 1.314406 3.930513 -0.439390 12 1 0 0.104358 3.554818 -1.636308 13 1 0 -0.958147 4.483632 0.498508 14 1 0 0.789543 -0.072370 0.513756 15 8 0 -0.375027 1.962299 3.664291 16 6 0 1.311669 1.963204 2.065823 17 6 0 0.803403 3.257865 2.146380 18 1 0 2.320790 1.693245 1.778954 19 1 0 1.281431 4.173699 1.830892 20 6 0 0.628317 1.160972 3.115123 21 8 0 0.809001 0.028975 3.474489 22 6 0 -0.185811 3.286121 3.237317 23 8 0 -0.759879 4.204947 3.757442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408910 0.000000 3 C 2.418335 2.726614 0.000000 4 C 1.395916 2.404184 1.425321 0.000000 5 H 1.087046 2.176332 3.405163 2.157483 0.000000 6 H 2.161654 3.396747 2.189697 1.086589 2.495326 7 C 2.509109 1.517151 2.558359 2.907550 3.473163 8 H 3.415987 2.164134 3.369624 3.884595 4.314727 9 H 2.892431 2.116248 3.216905 3.366030 3.720953 10 C 2.938721 2.551910 1.513399 2.542433 4.023443 11 H 3.829943 3.259506 2.153115 3.408280 4.911351 12 H 3.559298 3.333184 2.119120 3.040706 4.593957 13 H 3.397426 3.801296 1.085944 2.177758 4.295739 14 H 2.139560 1.087377 3.810283 3.375849 2.468530 15 O 3.166145 3.512662 3.647324 3.250087 3.292817 16 C 2.828485 2.183203 2.994853 3.193383 3.483582 17 C 3.173866 2.951591 2.310461 2.897272 3.956822 18 H 3.545614 2.513600 3.726867 4.062549 4.205519 19 H 4.000964 3.668990 2.525142 3.526786 4.889440 20 C 2.925052 2.745031 3.811403 3.490292 3.114882 21 O 3.489468 3.238996 4.859646 4.352473 3.374470 22 C 3.462896 3.739433 2.928835 3.045483 3.942977 23 O 4.380902 4.833944 3.492523 3.678460 4.810034 6 7 8 9 10 6 H 0.000000 7 C 3.983033 0.000000 8 H 4.970873 1.094593 0.000000 9 H 4.356845 1.097907 1.750344 0.000000 10 C 3.501816 1.557195 2.196500 2.190408 0.000000 11 H 4.321737 2.201818 2.341406 2.956687 1.095018 12 H 3.852824 2.188157 2.845368 2.309932 1.098513 13 H 2.518095 3.541825 4.260246 4.168368 2.219258 14 H 4.278843 2.221956 2.511086 2.585954 3.533528 15 O 3.482177 4.582398 4.993492 5.469462 4.584905 16 C 4.035056 2.804035 2.862506 3.839075 3.118410 17 C 3.589631 3.225081 3.457953 4.278712 2.816248 18 H 4.993327 2.832474 2.477487 3.835066 3.421163 19 H 4.213624 3.510493 3.596414 4.555006 2.766539 20 C 4.058323 3.890134 4.102605 4.782352 4.309407 21 O 4.877714 4.537170 4.665562 5.299523 5.244228 22 C 3.316049 4.384668 4.784420 5.352312 3.946346 23 O 3.656257 5.374900 5.819518 6.308576 4.679705 11 12 13 14 15 11 H 0.000000 12 H 1.742979 0.000000 13 H 2.519937 2.559111 0.000000 14 H 4.148137 4.271855 4.879734 0.000000 15 O 4.854714 5.555383 4.088928 3.927082 0.000000 16 C 3.185342 4.206733 3.736455 2.612487 2.323800 17 C 2.720254 3.858182 2.705743 3.708924 2.317594 18 H 3.307450 4.476833 4.491907 2.657601 3.300654 19 H 2.283507 3.713487 2.624312 4.472796 3.315945 20 C 4.558030 5.346132 4.517035 2.883441 1.396571 21 O 5.549403 6.248866 5.641209 2.962531 2.275014 22 C 4.022942 4.889644 3.087331 4.432670 1.403785 23 O 4.689495 5.501101 3.276832 5.587276 2.277336 16 17 18 19 20 16 C 0.000000 17 C 1.393187 0.000000 18 H 1.083281 2.210317 0.000000 19 H 2.223149 1.080182 2.689910 0.000000 20 C 1.487137 2.316480 2.221065 3.339510 0.000000 21 O 2.445047 3.491366 2.816051 4.483674 1.201336 22 C 2.316237 1.472918 3.308644 2.217797 2.279033 23 O 3.489742 2.436460 4.439999 2.807048 3.406677 21 22 23 21 O 0.000000 22 C 3.413927 0.000000 23 O 4.469920 1.201801 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 -0.908619 -0.690195 1.456385 2 6 0 -1.252266 -1.327763 0.247898 3 6 0 -1.327690 1.397116 0.309277 4 6 0 -0.956150 0.704285 1.498178 5 1 0 -0.440567 -1.245103 2.265504 6 1 0 -0.571816 1.245023 2.358739 7 6 0 -2.403897 -0.755976 -0.557429 8 1 0 -2.422083 -1.179164 -1.566743 9 1 0 -3.330564 -1.090990 -0.073225 10 6 0 -2.366434 0.799700 -0.615105 11 1 0 -2.208434 1.151322 -1.640025 12 1 0 -3.342837 1.205919 -0.317858 13 1 0 -1.193222 2.473074 0.250054 14 1 0 -1.120097 -2.405808 0.195566 15 8 0 2.016518 -0.054024 0.425202 16 6 0 0.350034 -0.660590 -1.076448 17 6 0 0.414519 0.730927 -1.054221 18 1 0 0.029365 -1.268726 -1.913610 19 1 0 0.053364 1.418868 -1.804620 20 6 0 1.449338 -1.161434 -0.209118 21 8 0 1.833158 -2.280916 -0.002605 22 6 0 1.544327 1.115548 -0.191037 23 8 0 2.061314 2.183175 0.001894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210782 0.8513867 0.6528150 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9413222882 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008246 0.001078 0.006200 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681077155 A.U. after 16 cycles NFock= 16 Conv=0.28D-09 -V/T= 2.0093 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 0.003918190 0.003123787 -0.003496204 2 6 -0.003250221 -0.000577376 0.001654554 3 6 -0.008487235 -0.017369035 0.009794253 4 6 0.012817998 0.014531059 -0.008016263 5 1 0.001126725 0.000299393 0.000553716 6 1 0.001647268 0.001268118 0.003122877 7 6 -0.000227254 0.001848314 0.001250522 8 1 0.000225969 -0.000449400 0.000388962 9 1 -0.000502226 0.000702136 -0.000068884 10 6 0.000503222 -0.000142980 -0.001254448 11 1 0.000102515 0.000360228 -0.000128555 12 1 -0.000348461 -0.000876961 -0.000210315 13 1 -0.002208416 0.000166974 -0.000018885 14 1 0.001698822 0.000494331 0.001652983 15 8 0.001598723 0.000043574 0.001611288 16 6 -0.000778003 -0.012349697 -0.000836935 17 6 -0.008113509 0.007587863 -0.005704634 18 1 -0.000731829 -0.000094073 -0.002269926 19 1 0.002267369 0.000045024 0.001336991 20 6 0.000289403 0.000680131 0.000116282 21 8 0.000145926 -0.000116787 0.000446510 22 6 0.000114124 0.000819021 0.001470818 23 8 -0.001809100 0.000006356 -0.001394708 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369035 RMS 0.004394278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020967119 RMS 0.002093085 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03376 -0.00211 0.00172 0.00752 0.00963 Eigenvalues --- 0.01206 0.01343 0.01683 0.01961 0.02082 Eigenvalues --- 0.02347 0.02428 0.02690 0.02982 0.03385 Eigenvalues --- 0.03558 0.03641 0.03827 0.03968 0.04221 Eigenvalues --- 0.04238 0.04352 0.04452 0.04864 0.05972 Eigenvalues --- 0.06022 0.06798 0.06913 0.07318 0.07974 Eigenvalues --- 0.09791 0.10263 0.10379 0.11401 0.11668 Eigenvalues --- 0.11910 0.14063 0.15608 0.18228 0.19739 Eigenvalues --- 0.21119 0.21707 0.23339 0.24869 0.25039 Eigenvalues --- 0.25547 0.26528 0.28319 0.28474 0.28841 Eigenvalues --- 0.29049 0.29191 0.29321 0.29375 0.29498 Eigenvalues --- 0.29710 0.29798 0.30119 0.31777 0.33427 Eigenvalues --- 0.37885 0.75166 0.76102 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D1 D71 1 -0.58840 -0.54930 -0.14920 -0.14135 0.13473 D80 D13 D79 D12 D73 1 -0.13257 0.13201 -0.12857 0.12820 -0.12273 RFO step: Lambda0=1.045886705D-03 Lambda=-4.83736352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.05477066 RMS(Int)= 0.00244624 Iteration 2 RMS(Cart)= 0.00289247 RMS(Int)= 0.00070865 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00070864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 -0.00583 0.00000 -0.04502 -0.04493 2.61752 R2 2.63790 0.00025 0.00000 0.01664 0.01711 2.65501 R3 2.05422 -0.00061 0.00000 -0.00040 -0.00040 2.05382 R4 2.86700 -0.00096 0.00000 -0.00384 -0.00375 2.86325 R5 2.05484 0.00039 0.00000 -0.00063 -0.00063 2.05421 R6 4.12566 -0.00518 0.00000 -0.01247 -0.01237 4.11328 R7 2.69347 -0.02097 0.00000 -0.10665 -0.10626 2.58720 R8 2.85991 0.00122 0.00000 -0.00472 -0.00499 2.85492 R9 2.05214 0.00082 0.00000 0.00371 0.00371 2.05585 R10 4.36614 -0.00481 0.00000 0.21075 0.21058 4.57672 R11 2.05336 -0.00030 0.00000 0.00157 0.00157 2.05493 R12 2.06848 0.00025 0.00000 0.00173 0.00173 2.07021 R13 2.07474 -0.00010 0.00000 0.00002 0.00002 2.07476 R14 2.94267 -0.00141 0.00000 0.00064 0.00020 2.94287 R15 2.06928 0.00028 0.00000 -0.00012 -0.00012 2.06916 R16 2.07589 0.00007 0.00000 0.00005 0.00005 2.07594 R17 2.63914 0.00061 0.00000 -0.00927 -0.00934 2.62979 R18 2.65277 0.00055 0.00000 0.01157 0.01143 2.66420 R19 2.63274 0.00718 0.00000 0.00639 0.00639 2.63914 R20 2.04710 -0.00006 0.00000 -0.00033 -0.00033 2.04678 R21 2.81028 0.00006 0.00000 0.00134 0.00144 2.81172 R22 2.04125 0.00065 0.00000 -0.00053 -0.00053 2.04072 R23 2.78341 0.00082 0.00000 -0.00618 -0.00620 2.77721 R24 2.27020 0.00027 0.00000 0.00119 0.00119 2.27138 R25 2.27107 0.00027 0.00000 0.00017 0.00017 2.27124 A1 2.05945 0.00061 0.00000 0.00805 0.00806 2.06751 A2 2.10885 -0.00115 0.00000 -0.01563 -0.01719 2.09166 A3 2.09708 0.00040 0.00000 -0.00854 -0.01048 2.08660 A4 2.05998 -0.00220 0.00000 -0.03329 -0.03343 2.02654 A5 2.04910 0.00226 0.00000 0.02840 0.02668 2.07579 A6 1.77523 -0.00173 0.00000 -0.02479 -0.02388 1.75136 A7 2.02680 0.00045 0.00000 0.02684 0.02819 2.05500 A8 1.69102 0.00222 0.00000 0.05746 0.05733 1.74835 A9 1.75643 -0.00142 0.00000 -0.07141 -0.07149 1.68494 A10 2.09038 0.00042 0.00000 0.02431 0.02238 2.11276 A11 2.08843 -0.00078 0.00000 -0.00722 -0.00927 2.07917 A12 1.72697 -0.00006 0.00000 -0.04212 -0.04127 1.68569 A13 2.02952 0.00013 0.00000 0.02039 0.01950 2.04902 A14 1.61409 0.00111 0.00000 -0.03661 -0.03684 1.57724 A15 1.73162 -0.00043 0.00000 -0.01104 -0.01066 1.72096 A16 2.05951 0.00275 0.00000 0.02347 0.02295 2.08246 A17 2.10459 -0.00023 0.00000 -0.02293 -0.02544 2.07915 A18 2.10705 -0.00261 0.00000 -0.01797 -0.02099 2.08606 A19 1.93517 -0.00022 0.00000 0.01075 0.01115 1.94632 A20 1.86667 0.00059 0.00000 -0.02253 -0.02197 1.84471 A21 1.95834 -0.00071 0.00000 0.01305 0.01076 1.96910 A22 1.84904 0.00009 0.00000 0.00337 0.00323 1.85227 A23 1.93102 0.00121 0.00000 0.01296 0.01314 1.94416 A24 1.91929 -0.00095 0.00000 -0.01992 -0.01916 1.90013 A25 1.96953 -0.00048 0.00000 -0.01373 -0.01561 1.95392 A26 1.92400 0.00017 0.00000 -0.00538 -0.00475 1.91924 A27 1.87425 0.00024 0.00000 0.01931 0.01985 1.89410 A28 1.93792 0.00041 0.00000 0.00906 0.00907 1.94699 A29 1.91561 -0.00041 0.00000 -0.00811 -0.00695 1.90866 A30 1.83669 0.00010 0.00000 0.00011 -0.00017 1.83652 A31 1.90145 0.00153 0.00000 0.00679 0.00604 1.90749 A32 1.90659 -0.00154 0.00000 0.01360 0.01293 1.91952 A33 1.65086 -0.00082 0.00000 -0.05458 -0.05421 1.59665 A34 1.65672 0.00273 0.00000 0.02329 0.02356 1.68027 A35 2.19782 0.00091 0.00000 0.00679 0.00642 2.20425 A36 1.86801 -0.00118 0.00000 -0.00487 -0.00493 1.86308 A37 2.07198 0.00027 0.00000 0.01298 0.01308 2.08507 A38 1.83641 -0.00056 0.00000 -0.02408 -0.02475 1.81166 A39 1.54501 0.00055 0.00000 -0.01322 -0.01263 1.53238 A40 1.72871 0.00035 0.00000 -0.03549 -0.03509 1.69362 A41 2.22629 0.00022 0.00000 0.01622 0.01531 2.24161 A42 1.88144 -0.00037 0.00000 0.00783 0.00687 1.88831 A43 2.09125 0.00000 0.00000 0.00690 0.00587 2.09712 A44 1.87345 0.00050 0.00000 0.00535 0.00502 1.87847 A45 2.13068 -0.00047 0.00000 0.00004 0.00019 2.13088 A46 2.27873 -0.00004 0.00000 -0.00522 -0.00507 2.27367 A47 1.87309 -0.00027 0.00000 -0.00129 -0.00183 1.87126 A48 2.12347 0.00014 0.00000 -0.00626 -0.00603 2.11745 A49 2.28633 0.00013 0.00000 0.00785 0.00808 2.29441 D1 -0.67798 -0.00004 0.00000 0.00801 0.00835 -0.66963 D2 3.04093 -0.00109 0.00000 -0.03981 -0.03997 3.00096 D3 1.14459 0.00078 0.00000 0.04952 0.05020 1.19479 D4 2.66497 0.00067 0.00000 0.09902 0.09862 2.76359 D5 0.10069 -0.00038 0.00000 0.05120 0.05030 0.15099 D6 -1.79564 0.00149 0.00000 0.14053 0.14047 -1.65517 D7 -0.01798 0.00054 0.00000 0.00526 0.00466 -0.01331 D8 -2.99467 0.00143 0.00000 0.12526 0.12410 -2.87057 D9 2.92367 -0.00035 0.00000 -0.08598 -0.08615 2.83752 D10 -0.05303 0.00054 0.00000 0.03402 0.03329 -0.01974 D11 2.90855 -0.00116 0.00000 0.08407 0.08406 2.99260 D12 -1.36644 -0.00083 0.00000 0.08091 0.08110 -1.28534 D13 0.73955 -0.00205 0.00000 0.04935 0.04964 0.78919 D14 -0.80309 0.00049 0.00000 0.13213 0.13161 -0.67148 D15 1.20510 0.00082 0.00000 0.12897 0.12866 1.33376 D16 -2.97208 -0.00040 0.00000 0.09741 0.09719 -2.87489 D17 1.03728 0.00019 0.00000 0.08859 0.08911 1.12639 D18 3.04548 0.00051 0.00000 0.08543 0.08615 3.13163 D19 -1.13171 -0.00070 0.00000 0.05387 0.05469 -1.07703 D20 -0.94187 0.00164 0.00000 -0.03046 -0.02995 -0.97182 D21 3.06103 0.00167 0.00000 -0.01480 -0.01424 3.04678 D22 0.97733 0.00113 0.00000 -0.02338 -0.02248 0.95485 D23 1.16229 -0.00044 0.00000 -0.05415 -0.05430 1.10799 D24 -1.11800 -0.00041 0.00000 -0.03849 -0.03860 -1.15660 D25 3.08148 -0.00095 0.00000 -0.04706 -0.04684 3.03465 D26 -3.05626 0.00031 0.00000 -0.02712 -0.02846 -3.08472 D27 0.94663 0.00033 0.00000 -0.01147 -0.01275 0.93388 D28 -1.13707 -0.00020 0.00000 -0.02004 -0.02099 -1.15806 D29 0.62313 -0.00009 0.00000 -0.05916 -0.06025 0.56288 D30 -2.68360 -0.00075 0.00000 -0.17982 -0.18058 -2.86419 D31 -2.93930 -0.00066 0.00000 0.04581 0.04449 -2.89481 D32 0.03715 -0.00131 0.00000 -0.07485 -0.07585 -0.03870 D33 -1.08867 -0.00147 0.00000 0.00337 0.00361 -1.08505 D34 1.88779 -0.00212 0.00000 -0.11729 -0.11672 1.77106 D35 -0.49737 -0.00024 0.00000 0.11934 0.11914 -0.37823 D36 -2.67521 -0.00055 0.00000 0.12175 0.12230 -2.55290 D37 1.61593 -0.00088 0.00000 0.11384 0.11410 1.73002 D38 3.05131 0.00053 0.00000 0.02434 0.02290 3.07421 D39 0.87348 0.00022 0.00000 0.02675 0.02606 0.89954 D40 -1.11858 -0.00012 0.00000 0.01884 0.01786 -1.10072 D41 1.27900 0.00042 0.00000 0.05258 0.05171 1.33071 D42 -0.89883 0.00011 0.00000 0.05499 0.05487 -0.84396 D43 -2.89089 -0.00022 0.00000 0.04708 0.04667 -2.84422 D44 1.01742 -0.00026 0.00000 -0.02672 -0.02603 0.99139 D45 -3.01997 0.00005 0.00000 -0.01843 -0.01802 -3.03799 D46 -0.92603 0.00017 0.00000 -0.01586 -0.01548 -0.94151 D47 -1.08847 -0.00091 0.00000 -0.03788 -0.03778 -1.12625 D48 1.15733 -0.00060 0.00000 -0.02958 -0.02977 1.12755 D49 -3.03193 -0.00048 0.00000 -0.02702 -0.02723 -3.05916 D50 -3.13281 -0.00122 0.00000 -0.04976 -0.04949 3.10089 D51 -0.88701 -0.00091 0.00000 -0.04147 -0.04148 -0.92849 D52 1.20693 -0.00079 0.00000 -0.03891 -0.03894 1.16799 D53 -0.15352 0.00003 0.00000 -0.11563 -0.11534 -0.26886 D54 2.01670 0.00021 0.00000 -0.12608 -0.12638 1.89032 D55 -2.24313 0.00032 0.00000 -0.12551 -0.12551 -2.36864 D56 -2.32481 -0.00007 0.00000 -0.14904 -0.14861 -2.47343 D57 -0.15459 0.00011 0.00000 -0.15949 -0.15966 -0.31425 D58 1.86876 0.00022 0.00000 -0.15892 -0.15878 1.70997 D59 1.92179 -0.00033 0.00000 -0.14885 -0.14864 1.77314 D60 -2.19118 -0.00015 0.00000 -0.15930 -0.15969 -2.35087 D61 -0.16783 -0.00003 0.00000 -0.15873 -0.15882 -0.32664 D62 -0.21513 0.00046 0.00000 0.04030 0.04052 -0.17461 D63 2.95094 0.00046 0.00000 0.03404 0.03422 2.98516 D64 0.21882 -0.00097 0.00000 -0.06645 -0.06659 0.15223 D65 -2.89983 -0.00093 0.00000 -0.07871 -0.07883 -2.97866 D66 -0.05245 0.00130 0.00000 0.03436 0.03418 -0.01827 D67 -1.79964 0.00095 0.00000 0.06519 0.06563 -1.73401 D68 1.77982 0.00133 0.00000 -0.01201 -0.01212 1.76770 D69 1.88393 -0.00066 0.00000 -0.02505 -0.02550 1.85843 D70 0.13675 -0.00101 0.00000 0.00578 0.00594 0.14269 D71 -2.56698 -0.00063 0.00000 -0.07142 -0.07180 -2.63879 D72 -1.82660 -0.00070 0.00000 0.00492 0.00463 -1.82197 D73 2.70939 -0.00105 0.00000 0.03575 0.03608 2.74547 D74 0.00567 -0.00067 0.00000 -0.04145 -0.04167 -0.03600 D75 -1.82514 0.00086 0.00000 -0.01960 -0.01919 -1.84432 D76 1.28915 0.00086 0.00000 -0.01249 -0.01207 1.27708 D77 0.12713 -0.00004 0.00000 0.00237 0.00220 0.12934 D78 -3.04176 -0.00004 0.00000 0.00948 0.00932 -3.03245 D79 2.74808 0.00022 0.00000 0.02798 0.02788 2.77596 D80 -0.42081 0.00022 0.00000 0.03509 0.03499 -0.38582 D81 1.77154 0.00060 0.00000 0.02979 0.02921 1.80075 D82 -1.39593 0.00055 0.00000 0.04334 0.04289 -1.35303 D83 -0.13587 0.00117 0.00000 0.06782 0.06788 -0.06800 D84 2.97984 0.00112 0.00000 0.08137 0.08156 3.06140 D85 -2.87963 0.00144 0.00000 -0.00505 -0.00504 -2.88467 D86 0.23609 0.00139 0.00000 0.00850 0.00864 0.24473 Item Value Threshold Converged? Maximum Force 0.020967 0.000015 NO RMS Force 0.002093 0.000010 NO Maximum Displacement 0.248330 0.000060 NO RMS Displacement 0.054551 0.000040 NO Predicted change in Energy=-2.925020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942302 1.100092 0.677182 2 6 0 0.400838 0.931656 0.383585 3 6 0 -0.671024 3.446606 0.286951 4 6 0 -1.483633 2.395165 0.616410 5 1 0 -1.483756 0.316801 1.201101 6 1 0 -2.447868 2.588113 1.080642 7 6 0 0.947948 1.779949 -0.746369 8 1 0 2.038330 1.700755 -0.816634 9 1 0 0.549971 1.337858 -1.669184 10 6 0 0.490635 3.266193 -0.661938 11 1 0 1.315765 3.925127 -0.372306 12 1 0 0.183388 3.609847 -1.659077 13 1 0 -1.020874 4.461610 0.462783 14 1 0 0.858956 -0.039091 0.555152 15 8 0 -0.386608 1.965383 3.686948 16 6 0 1.303100 1.936742 2.090498 17 6 0 0.824715 3.245688 2.181147 18 1 0 2.295885 1.637190 1.777815 19 1 0 1.298653 4.158016 1.850646 20 6 0 0.595979 1.148500 3.135724 21 8 0 0.755472 0.011822 3.492437 22 6 0 -0.205091 3.286305 3.228850 23 8 0 -0.829070 4.201001 3.696316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385134 0.000000 3 C 2.394159 2.735544 0.000000 4 C 1.404972 2.397353 1.369089 0.000000 5 H 1.086834 2.144312 3.360339 2.159041 0.000000 6 H 2.154928 3.368214 2.127000 1.087423 2.470400 7 C 2.462062 1.515166 2.542944 2.854513 3.441893 8 H 3.387690 2.171041 3.406830 3.865235 4.288551 9 H 2.790851 2.097880 3.124758 3.236879 3.662941 10 C 2.922079 2.559540 1.510759 2.508107 4.008497 11 H 3.765782 3.220145 2.147309 3.339906 4.830418 12 H 3.608899 3.375272 2.131594 3.071198 4.669490 13 H 3.369264 3.806326 1.087908 2.123192 4.235423 14 H 2.134751 1.087041 3.816131 3.378917 2.456056 15 O 3.180600 3.549771 3.719529 3.288826 3.178206 16 C 2.781955 2.176655 3.070771 3.185744 3.343920 17 C 3.160354 2.960684 2.421896 2.915521 3.855893 18 H 3.462040 2.456189 3.781430 4.025934 4.044962 19 H 3.968601 3.656192 2.613595 3.517399 4.787342 20 C 2.900531 2.767557 3.873254 3.496556 2.959694 21 O 3.463008 3.261414 4.909967 4.354933 3.218288 22 C 3.440060 3.742601 2.982878 3.041980 3.816374 23 O 4.329390 4.814092 3.495405 3.629781 4.662802 6 7 8 9 10 6 H 0.000000 7 C 3.939881 0.000000 8 H 4.951063 1.095510 0.000000 9 H 4.255787 1.097915 1.753211 0.000000 10 C 3.482984 1.557301 2.206782 2.176360 0.000000 11 H 4.250129 2.208394 2.380621 2.993709 1.094952 12 H 3.933638 2.183143 2.791980 2.301395 1.098538 13 H 2.434759 3.539719 4.314852 4.095200 2.231295 14 H 4.255987 2.238479 2.509937 2.634224 3.541451 15 O 3.380742 4.633544 5.121777 5.473493 4.623253 16 C 3.938763 2.863308 3.007934 3.880860 3.162821 17 C 3.514728 3.276267 3.584183 4.305851 2.862719 18 H 4.888097 2.865105 2.607976 3.875516 3.444557 19 H 4.134479 3.538741 3.701302 4.571982 2.785914 20 C 3.944724 3.948830 4.243406 4.808858 4.349477 21 O 4.766069 4.596825 4.802740 5.333192 5.283929 22 C 3.183130 4.404654 4.890076 5.325158 3.952552 23 O 3.473278 5.362531 5.902535 6.236019 4.648641 11 12 13 14 15 11 H 0.000000 12 H 1.742830 0.000000 13 H 2.538714 2.584189 0.000000 14 H 4.096814 4.321337 4.878382 0.000000 15 O 4.818321 5.622201 4.126582 3.921415 0.000000 16 C 3.165318 4.255860 3.798061 2.541351 2.324777 17 C 2.687543 3.910400 2.799543 3.665352 2.318172 18 H 3.289121 4.490684 4.550555 2.523805 3.308817 19 H 2.235184 3.723232 2.720026 4.414448 3.319600 20 C 4.531448 5.405421 4.553628 2.852872 1.391627 21 O 5.528483 6.309609 5.668758 2.939548 2.271251 22 C 3.960987 4.914003 3.114157 4.397627 1.409836 23 O 4.607614 5.482222 3.249683 5.540282 2.279001 16 17 18 19 20 16 C 0.000000 17 C 1.396571 0.000000 18 H 1.083109 2.216818 0.000000 19 H 2.234190 1.079902 2.711888 0.000000 20 C 1.487899 2.315542 2.229891 3.346993 0.000000 21 O 2.443491 3.490296 2.820394 4.492377 1.201965 22 C 2.322026 1.469637 3.328658 2.218236 2.284863 23 O 3.500238 2.437901 4.474272 2.817010 3.415083 21 22 23 21 O 0.000000 22 C 3.422631 0.000000 23 O 4.483476 1.201891 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 -0.880639 -0.710888 1.409401 2 6 0 -1.226310 -1.356148 0.233499 3 6 0 -1.405389 1.371039 0.350055 4 6 0 -0.984326 0.689332 1.460184 5 1 0 -0.292087 -1.232396 2.159631 6 1 0 -0.487103 1.228113 2.263286 7 6 0 -2.423092 -0.795769 -0.507727 8 1 0 -2.539056 -1.260365 -1.493042 9 1 0 -3.302229 -1.097054 0.076877 10 6 0 -2.395806 0.757802 -0.611925 11 1 0 -2.179278 1.088750 -1.632958 12 1 0 -3.394444 1.155545 -0.385414 13 1 0 -1.267149 2.449256 0.306659 14 1 0 -1.025282 -2.420235 0.138821 15 8 0 2.050956 -0.002323 0.399501 16 6 0 0.382369 -0.683069 -1.069169 17 6 0 0.426120 0.712640 -1.091357 18 1 0 0.040607 -1.326615 -1.870524 19 1 0 0.026849 1.385020 -1.836123 20 6 0 1.498822 -1.133150 -0.194638 21 8 0 1.906945 -2.239782 0.036707 22 6 0 1.516391 1.151599 -0.209056 23 8 0 1.963391 2.243311 0.020941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288590 0.8479239 0.6461426 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0202033634 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.002790 -0.001667 -0.012592 Ang= 1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681313501 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.0091 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 -0.004751611 -0.004307901 0.004785286 2 6 0.000417113 -0.002490735 -0.006255508 3 6 0.006755760 0.010614305 -0.004200873 4 6 -0.009721116 -0.007096703 0.006702029 5 1 -0.001217802 0.000206456 -0.000832857 6 1 -0.000410685 -0.000480645 -0.000790183 7 6 0.003371604 0.001050959 -0.000591484 8 1 -0.000015447 0.001090898 0.000763442 9 1 0.001161830 0.000289346 -0.000435393 10 6 0.002130396 -0.000618682 0.000659856 11 1 0.000675143 -0.000092387 -0.000990849 12 1 -0.000866944 -0.000667466 0.000352881 13 1 0.000532783 0.000135330 -0.001089341 14 1 0.000259869 -0.000097267 -0.000992067 15 8 -0.000003867 0.000422159 0.000223582 16 6 -0.000855914 0.007087878 0.003054291 17 6 0.000997259 -0.003825718 0.000363852 18 1 -0.000405655 0.000315532 -0.001056153 19 1 0.001123201 -0.000377971 -0.000406952 20 6 0.000075451 0.000301110 0.000888139 21 8 0.000427766 -0.000073649 -0.000264253 22 6 0.000740445 -0.001510682 0.000682231 23 8 -0.000419579 0.000125832 -0.000569676 ------------------------------------------------------------------- Cartesian Forces: Max 0.010614305 RMS 0.002923190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013909484 RMS 0.001558729 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03648 0.00006 0.00282 0.00723 0.00954 Eigenvalues --- 0.01209 0.01374 0.01857 0.01942 0.02070 Eigenvalues --- 0.02316 0.02389 0.02653 0.02961 0.03329 Eigenvalues --- 0.03546 0.03650 0.03791 0.03942 0.04189 Eigenvalues --- 0.04239 0.04331 0.04407 0.04835 0.05915 Eigenvalues --- 0.05965 0.06772 0.06907 0.07294 0.07947 Eigenvalues --- 0.09702 0.10211 0.10366 0.11299 0.11601 Eigenvalues --- 0.11860 0.14003 0.15561 0.18053 0.19776 Eigenvalues --- 0.21156 0.21755 0.23201 0.24926 0.25065 Eigenvalues --- 0.25502 0.26520 0.28421 0.28474 0.28856 Eigenvalues --- 0.29051 0.29210 0.29368 0.29381 0.29498 Eigenvalues --- 0.29716 0.29799 0.30130 0.32402 0.33529 Eigenvalues --- 0.38067 0.75171 0.76101 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D71 D30 1 -0.57793 -0.56596 -0.15478 0.14000 0.13724 D1 D80 D79 D73 D13 1 -0.13679 -0.13114 -0.12624 -0.12604 0.11293 RFO step: Lambda0=2.513579358D-04 Lambda=-2.90593425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03607132 RMS(Int)= 0.00082237 Iteration 2 RMS(Cart)= 0.00106272 RMS(Int)= 0.00033862 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00033862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 0.00741 0.00000 0.01928 0.01927 2.63679 R2 2.65501 0.00199 0.00000 0.00102 0.00127 2.65628 R3 2.05382 0.00006 0.00000 -0.00063 -0.00063 2.05319 R4 2.86325 0.00252 0.00000 0.00206 0.00212 2.86537 R5 2.05421 0.00004 0.00000 0.00029 0.00029 2.05450 R6 4.11328 0.00409 0.00000 0.11434 0.11436 4.22764 R7 2.58720 0.01391 0.00000 0.04422 0.04447 2.63168 R8 2.85492 0.00152 0.00000 0.00788 0.00784 2.86276 R9 2.05585 -0.00022 0.00000 -0.00074 -0.00074 2.05510 R10 4.57672 0.00058 0.00000 -0.19389 -0.19405 4.38267 R11 2.05493 -0.00006 0.00000 -0.00140 -0.00140 2.05354 R12 2.07021 -0.00014 0.00000 -0.00130 -0.00130 2.06891 R13 2.07476 -0.00017 0.00000 0.00031 0.00031 2.07507 R14 2.94287 -0.00096 0.00000 -0.00269 -0.00273 2.94014 R15 2.06916 0.00019 0.00000 0.00049 0.00049 2.06965 R16 2.07594 -0.00029 0.00000 -0.00105 -0.00105 2.07489 R17 2.62979 -0.00020 0.00000 0.01108 0.01081 2.64060 R18 2.66420 -0.00050 0.00000 -0.01234 -0.01245 2.65175 R19 2.63914 -0.00451 0.00000 -0.00246 -0.00246 2.63668 R20 2.04678 -0.00015 0.00000 -0.00135 -0.00135 2.04542 R21 2.81172 0.00012 0.00000 -0.00952 -0.00962 2.80210 R22 2.04072 0.00030 0.00000 0.00228 0.00228 2.04300 R23 2.77721 0.00008 0.00000 0.01047 0.01071 2.78792 R24 2.27138 0.00005 0.00000 -0.00022 -0.00022 2.27116 R25 2.27124 0.00009 0.00000 -0.00017 -0.00017 2.27108 A1 2.06751 -0.00176 0.00000 -0.00545 -0.00543 2.06208 A2 2.09166 0.00202 0.00000 0.01143 0.01122 2.10288 A3 2.08660 -0.00013 0.00000 0.00235 0.00210 2.08870 A4 2.02654 0.00296 0.00000 0.03273 0.03165 2.05820 A5 2.07579 -0.00134 0.00000 0.00340 0.00335 2.07914 A6 1.75136 0.00047 0.00000 -0.01426 -0.01343 1.73793 A7 2.05500 -0.00109 0.00000 -0.01420 -0.01414 2.04086 A8 1.74835 -0.00300 0.00000 -0.05507 -0.05475 1.69360 A9 1.68494 0.00138 0.00000 0.02581 0.02531 1.71025 A10 2.11276 0.00073 0.00000 -0.00556 -0.00691 2.10585 A11 2.07917 -0.00017 0.00000 -0.00148 -0.00228 2.07689 A12 1.68569 0.00054 0.00000 0.02885 0.02914 1.71483 A13 2.04902 -0.00042 0.00000 -0.01344 -0.01387 2.03515 A14 1.57724 -0.00154 0.00000 0.03081 0.03066 1.60790 A15 1.72096 0.00057 0.00000 0.00583 0.00607 1.72702 A16 2.08246 -0.00196 0.00000 -0.01033 -0.00994 2.07252 A17 2.07915 0.00072 0.00000 0.00941 0.00918 2.08833 A18 2.08606 0.00142 0.00000 0.00618 0.00588 2.09194 A19 1.94632 0.00077 0.00000 -0.00390 -0.00376 1.94256 A20 1.84471 -0.00022 0.00000 0.00712 0.00742 1.85212 A21 1.96910 0.00025 0.00000 0.00073 0.00000 1.96910 A22 1.85227 0.00004 0.00000 -0.00232 -0.00242 1.84985 A23 1.94416 -0.00093 0.00000 -0.00280 -0.00250 1.94166 A24 1.90013 0.00011 0.00000 0.00170 0.00180 1.90193 A25 1.95392 0.00109 0.00000 0.00901 0.00822 1.96214 A26 1.91924 -0.00018 0.00000 0.00184 0.00221 1.92145 A27 1.89410 -0.00016 0.00000 -0.00946 -0.00932 1.88477 A28 1.94699 -0.00052 0.00000 -0.00493 -0.00485 1.94214 A29 1.90866 -0.00056 0.00000 -0.00100 -0.00061 1.90806 A30 1.83652 0.00027 0.00000 0.00395 0.00382 1.84034 A31 1.90749 -0.00109 0.00000 0.00095 0.00079 1.90828 A32 1.91952 0.00119 0.00000 -0.02473 -0.02513 1.89439 A33 1.59665 -0.00069 0.00000 -0.01300 -0.01293 1.58372 A34 1.68027 -0.00013 0.00000 0.01366 0.01370 1.69398 A35 2.20425 -0.00088 0.00000 0.00218 0.00154 2.20579 A36 1.86308 0.00062 0.00000 0.00644 0.00684 1.86992 A37 2.08507 0.00011 0.00000 0.00615 0.00605 2.09111 A38 1.81166 0.00055 0.00000 0.03177 0.03142 1.84308 A39 1.53238 -0.00061 0.00000 0.01013 0.01079 1.54317 A40 1.69362 0.00035 0.00000 0.02983 0.02985 1.72347 A41 2.24161 -0.00092 0.00000 -0.02488 -0.02575 2.21585 A42 1.88831 0.00020 0.00000 -0.00520 -0.00588 1.88243 A43 2.09712 0.00067 0.00000 0.00525 0.00396 2.10108 A44 1.87847 -0.00009 0.00000 -0.00146 -0.00161 1.87686 A45 2.13088 0.00062 0.00000 -0.00366 -0.00360 2.12727 A46 2.27367 -0.00053 0.00000 0.00526 0.00533 2.27900 A47 1.87126 0.00030 0.00000 0.00196 0.00233 1.87360 A48 2.11745 0.00011 0.00000 0.00556 0.00534 2.12279 A49 2.29441 -0.00040 0.00000 -0.00740 -0.00762 2.28680 D1 -0.66963 0.00111 0.00000 0.02519 0.02562 -0.64401 D2 3.00096 0.00038 0.00000 -0.01292 -0.01305 2.98791 D3 1.19479 -0.00111 0.00000 -0.03591 -0.03591 1.15888 D4 2.76359 0.00064 0.00000 -0.00679 -0.00652 2.75707 D5 0.15099 -0.00010 0.00000 -0.04490 -0.04519 0.10581 D6 -1.65517 -0.00159 0.00000 -0.06790 -0.06805 -1.72322 D7 -0.01331 -0.00006 0.00000 -0.01299 -0.01298 -0.02629 D8 -2.87057 -0.00095 0.00000 -0.03457 -0.03469 -2.90526 D9 2.83752 0.00079 0.00000 0.02045 0.02047 2.85799 D10 -0.01974 -0.00010 0.00000 -0.00112 -0.00125 -0.02099 D11 2.99260 -0.00061 0.00000 -0.06862 -0.06893 2.92368 D12 -1.28534 -0.00031 0.00000 -0.06927 -0.06947 -1.35482 D13 0.78919 -0.00018 0.00000 -0.06227 -0.06253 0.72665 D14 -0.67148 0.00002 0.00000 -0.02569 -0.02603 -0.69751 D15 1.33376 0.00032 0.00000 -0.02634 -0.02657 1.30719 D16 -2.87489 0.00045 0.00000 -0.01934 -0.01963 -2.89453 D17 1.12639 -0.00044 0.00000 -0.03183 -0.03149 1.09490 D18 3.13163 -0.00014 0.00000 -0.03247 -0.03203 3.09959 D19 -1.07703 -0.00001 0.00000 -0.02548 -0.02509 -1.10212 D20 -0.97182 -0.00199 0.00000 0.01586 0.01559 -0.95623 D21 3.04678 -0.00106 0.00000 0.02816 0.02778 3.07457 D22 0.95485 -0.00106 0.00000 0.02251 0.02233 0.97717 D23 1.10799 0.00037 0.00000 0.02920 0.02946 1.13745 D24 -1.15660 0.00129 0.00000 0.04150 0.04165 -1.11494 D25 3.03465 0.00129 0.00000 0.03586 0.03620 3.07085 D26 -3.08472 -0.00109 0.00000 0.00849 0.00836 -3.07636 D27 0.93388 -0.00017 0.00000 0.02079 0.02055 0.95443 D28 -1.15806 -0.00017 0.00000 0.01515 0.01509 -1.14296 D29 0.56288 -0.00125 0.00000 0.02992 0.02965 0.59253 D30 -2.86419 -0.00047 0.00000 0.05209 0.05195 -2.81224 D31 -2.89481 -0.00082 0.00000 -0.04698 -0.04732 -2.94213 D32 -0.03870 -0.00005 0.00000 -0.02480 -0.02502 -0.06372 D33 -1.08505 0.00012 0.00000 -0.02317 -0.02312 -1.10817 D34 1.77106 0.00089 0.00000 -0.00099 -0.00082 1.77025 D35 -0.37823 0.00035 0.00000 -0.06896 -0.06900 -0.44723 D36 -2.55290 0.00037 0.00000 -0.07041 -0.07030 -2.62321 D37 1.73002 0.00024 0.00000 -0.07086 -0.07087 1.65915 D38 3.07421 -0.00010 0.00000 0.00460 0.00421 3.07842 D39 0.89954 -0.00008 0.00000 0.00315 0.00291 0.90245 D40 -1.10072 -0.00021 0.00000 0.00270 0.00234 -1.09838 D41 1.33071 0.00011 0.00000 -0.01693 -0.01703 1.31368 D42 -0.84396 0.00013 0.00000 -0.01838 -0.01833 -0.86229 D43 -2.84422 0.00000 0.00000 -0.01883 -0.01890 -2.86312 D44 0.99139 0.00096 0.00000 0.02088 0.02138 1.01277 D45 -3.03799 -0.00009 0.00000 0.00265 0.00299 -3.03500 D46 -0.94151 0.00052 0.00000 0.00998 0.00980 -0.93171 D47 -1.12625 0.00039 0.00000 0.01997 0.02025 -1.10601 D48 1.12755 -0.00066 0.00000 0.00174 0.00186 1.12941 D49 -3.05916 -0.00005 0.00000 0.00906 0.00867 -3.05049 D50 3.10089 0.00104 0.00000 0.02773 0.02803 3.12892 D51 -0.92849 -0.00001 0.00000 0.00950 0.00964 -0.91885 D52 1.16799 0.00060 0.00000 0.01683 0.01645 1.18444 D53 -0.26886 0.00090 0.00000 0.08521 0.08507 -0.18378 D54 1.89032 0.00108 0.00000 0.09064 0.09044 1.98076 D55 -2.36864 0.00077 0.00000 0.09198 0.09192 -2.27672 D56 -2.47343 0.00042 0.00000 0.09215 0.09214 -2.38129 D57 -0.31425 0.00060 0.00000 0.09757 0.09751 -0.21675 D58 1.70997 0.00029 0.00000 0.09891 0.09899 1.80896 D59 1.77314 0.00085 0.00000 0.09557 0.09545 1.86859 D60 -2.35087 0.00103 0.00000 0.10099 0.10082 -2.25005 D61 -0.32664 0.00072 0.00000 0.10233 0.10230 -0.22435 D62 -0.17461 -0.00027 0.00000 0.01576 0.01574 -0.15887 D63 2.98516 -0.00033 0.00000 0.00816 0.00832 2.99348 D64 0.15223 0.00013 0.00000 -0.00571 -0.00568 0.14655 D65 -2.97866 0.00016 0.00000 -0.01702 -0.01696 -2.99562 D66 -0.01827 -0.00042 0.00000 -0.01874 -0.01888 -0.03714 D67 -1.73401 0.00026 0.00000 -0.04975 -0.04903 -1.78304 D68 1.76770 0.00025 0.00000 0.02482 0.02466 1.79236 D69 1.85843 -0.00086 0.00000 -0.05727 -0.05757 1.80086 D70 0.14269 -0.00018 0.00000 -0.08828 -0.08772 0.05497 D71 -2.63879 -0.00020 0.00000 -0.01371 -0.01403 -2.65282 D72 -1.82197 -0.00101 0.00000 -0.02733 -0.02735 -1.84932 D73 2.74547 -0.00033 0.00000 -0.05834 -0.05750 2.68797 D74 -0.03600 -0.00035 0.00000 0.01623 0.01618 -0.01982 D75 -1.84432 -0.00088 0.00000 -0.00052 -0.00019 -1.84452 D76 1.27708 -0.00080 0.00000 0.00778 0.00796 1.28505 D77 0.12934 0.00050 0.00000 -0.02036 -0.02031 0.10903 D78 -3.03245 0.00058 0.00000 -0.01206 -0.01215 -3.04459 D79 2.77596 -0.00002 0.00000 0.00566 0.00586 2.78182 D80 -0.38582 0.00006 0.00000 0.01397 0.01402 -0.37181 D81 1.80075 0.00085 0.00000 0.03673 0.03650 1.83725 D82 -1.35303 0.00082 0.00000 0.04974 0.04935 -1.30368 D83 -0.06800 0.00008 0.00000 -0.00769 -0.00761 -0.07561 D84 3.06140 0.00005 0.00000 0.00532 0.00524 3.06664 D85 -2.88467 0.00044 0.00000 0.06670 0.06738 -2.81729 D86 0.24473 0.00041 0.00000 0.07971 0.08023 0.32496 Item Value Threshold Converged? Maximum Force 0.013909 0.000015 NO RMS Force 0.001559 0.000010 NO Maximum Displacement 0.140318 0.000060 NO RMS Displacement 0.036107 0.000040 NO Predicted change in Energy=-1.667664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982955 1.087999 0.662181 2 6 0 0.363771 0.903804 0.346985 3 6 0 -0.636278 3.448168 0.334222 4 6 0 -1.496651 2.396196 0.638381 5 1 0 -1.549313 0.296438 1.145045 6 1 0 -2.465331 2.601630 1.085973 7 6 0 0.964531 1.775015 -0.738931 8 1 0 2.056844 1.701605 -0.748849 9 1 0 0.624225 1.351076 -1.692998 10 6 0 0.499785 3.257144 -0.649555 11 1 0 1.333366 3.920365 -0.395056 12 1 0 0.152816 3.589284 -1.636908 13 1 0 -0.974213 4.469151 0.495714 14 1 0 0.813879 -0.074085 0.499053 15 8 0 -0.352990 1.977871 3.720919 16 6 0 1.300100 1.951252 2.087983 17 6 0 0.789722 3.248232 2.152265 18 1 0 2.286913 1.665772 1.746994 19 1 0 1.279741 4.156317 1.829686 20 6 0 0.632523 1.165660 3.153771 21 8 0 0.818558 0.038529 3.527137 22 6 0 -0.215732 3.285723 3.231236 23 8 0 -0.853899 4.198185 3.683432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395330 0.000000 3 C 2.407933 2.733870 0.000000 4 C 1.405643 2.402773 1.392623 0.000000 5 H 1.086503 2.160020 3.380010 2.160663 0.000000 6 H 2.160583 3.381203 2.151091 1.086684 2.481227 7 C 2.495557 1.516289 2.552192 2.887953 3.472026 8 H 3.407036 2.168832 3.387688 3.877395 4.308793 9 H 2.863408 2.104619 3.177465 3.320500 3.727066 10 C 2.936726 2.559259 1.514908 2.527008 4.023080 11 H 3.808595 3.254287 2.152746 3.376401 4.880021 12 H 3.582207 3.345464 2.127894 3.053054 4.634581 13 H 3.385260 3.811040 1.087515 2.142531 4.261913 14 H 2.146080 1.087193 3.812662 3.385300 2.477756 15 O 3.247247 3.612589 3.702937 3.314362 3.300535 16 C 2.826740 2.237171 3.010979 3.181374 3.427345 17 C 3.166914 2.989450 2.319209 2.871465 3.898547 18 H 3.493233 2.497818 3.703769 4.009726 4.117529 19 H 3.987159 3.690019 2.531603 3.496510 4.834350 20 C 2.970492 2.831756 3.843118 3.517782 3.090459 21 O 3.543277 3.326996 4.892535 4.389044 3.368634 22 C 3.466795 3.785269 2.931883 3.025708 3.881553 23 O 4.337958 4.844332 3.439055 3.596197 4.706447 6 7 8 9 10 6 H 0.000000 7 C 3.972092 0.000000 8 H 4.962528 1.094822 0.000000 9 H 4.339576 1.098079 1.751195 0.000000 10 C 3.497666 1.555855 2.203178 2.176547 0.000000 11 H 4.285162 2.203819 2.360400 2.964589 1.095212 12 H 3.904387 2.181012 2.824411 2.288000 1.097984 13 H 2.461600 3.541391 4.289004 4.131327 2.225595 14 H 4.272838 2.230352 2.501059 2.621477 3.537661 15 O 3.434240 4.654811 5.085514 5.536996 4.633013 16 C 3.950378 2.852211 2.946626 3.887524 3.136874 17 C 3.485748 3.249606 3.523367 4.290995 2.816796 18 H 4.888415 2.817880 2.506681 3.833682 3.386701 19 H 4.122587 3.516781 3.643946 4.550646 2.750178 20 C 3.991804 3.954070 4.188839 4.850322 4.342490 21 O 4.828323 4.608256 4.752182 5.386127 5.282600 22 C 3.182897 4.408796 4.849238 5.356908 3.946305 23 O 3.448550 5.360572 5.860926 6.260742 4.636033 11 12 13 14 15 11 H 0.000000 12 H 1.745139 0.000000 13 H 2.533685 2.567574 0.000000 14 H 4.126128 4.291806 4.882446 0.000000 15 O 4.853692 5.617722 4.122420 3.994062 0.000000 16 C 3.169227 4.227791 3.748018 2.619751 2.323767 17 C 2.690010 3.857433 2.710400 3.710995 2.319544 18 H 3.252817 4.439037 4.478792 2.598901 3.311023 19 H 2.237861 3.689004 2.637737 4.459138 3.314845 20 C 4.546840 5.390238 4.534305 2.935538 1.397347 21 O 5.542317 6.302256 5.659856 3.030181 2.274011 22 C 3.994054 4.891502 3.075529 4.451205 1.403248 23 O 4.636311 5.448876 3.201476 5.583372 2.276425 16 17 18 19 20 16 C 0.000000 17 C 1.395270 0.000000 18 H 1.082392 2.215853 0.000000 19 H 2.220235 1.081107 2.687759 0.000000 20 C 1.482807 2.316211 2.228483 3.334085 0.000000 21 O 2.441630 3.491891 2.823632 4.477746 1.201847 22 C 2.320687 1.475304 3.330232 2.226817 2.284776 23 O 3.497696 2.438929 4.475221 2.826756 3.418509 21 22 23 21 O 0.000000 22 C 3.420758 0.000000 23 O 4.486010 1.201801 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 -0.913707 -0.681400 1.460026 2 6 0 -1.279789 -1.354914 0.294132 3 6 0 -1.353853 1.377952 0.292345 4 6 0 -0.969015 0.723154 1.459623 5 1 0 -0.374152 -1.198229 2.248859 6 1 0 -0.488239 1.280353 2.259164 7 6 0 -2.426101 -0.790163 -0.522053 8 1 0 -2.480882 -1.260308 -1.509270 9 1 0 -3.345980 -1.080462 0.002664 10 6 0 -2.377778 0.760617 -0.637936 11 1 0 -2.187726 1.076344 -1.669288 12 1 0 -3.361846 1.174923 -0.381952 13 1 0 -1.220042 2.455002 0.223449 14 1 0 -1.107313 -2.426143 0.225502 15 8 0 2.075046 -0.017427 0.377850 16 6 0 0.373666 -0.686554 -1.056539 17 6 0 0.406598 0.708321 -1.060849 18 1 0 0.001813 -1.322454 -1.849588 19 1 0 0.025567 1.365131 -1.830400 20 6 0 1.499278 -1.147586 -0.208504 21 8 0 1.910404 -2.255508 0.010408 22 6 0 1.526161 1.137020 -0.201015 23 8 0 1.967805 2.230081 0.032426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238239 0.8439924 0.6445857 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5654107898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003525 0.000450 0.003924 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682830119 A.U. after 15 cycles NFock= 15 Conv=0.29D-09 -V/T= 2.0092 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 0.002354760 0.001399442 0.000202966 2 6 -0.003391068 -0.000111185 -0.000810718 3 6 -0.001083471 -0.001627123 0.000253845 4 6 0.002236795 0.000705579 0.000268131 5 1 0.000013800 -0.000235277 -0.000313713 6 1 -0.000053650 0.000111931 -0.000086327 7 6 -0.000112113 -0.000169068 0.000187460 8 1 0.000116969 0.000217736 0.000822904 9 1 0.000741323 -0.000092004 -0.000238827 10 6 0.000119763 -0.000098753 0.000497452 11 1 0.000114553 0.000170929 -0.000703353 12 1 -0.000605559 -0.000255890 0.000174767 13 1 -0.000068525 -0.000025913 0.000045646 14 1 -0.000217369 -0.000135589 0.000056269 15 8 -0.000254803 -0.000047386 -0.000273959 16 6 -0.000470444 0.001983121 0.000969956 17 6 0.000612534 -0.001258422 -0.001444568 18 1 -0.000265802 -0.000022435 -0.000479597 19 1 -0.000050950 0.000043397 0.000488672 20 6 0.000067606 -0.000141041 0.000118415 21 8 0.000078844 0.000148781 -0.000039514 22 6 0.000178344 -0.000558957 0.000478215 23 8 -0.000061538 -0.000001872 -0.000174123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391068 RMS 0.000786010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576363 RMS 0.000360808 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03461 -0.00008 0.00178 0.00806 0.00868 Eigenvalues --- 0.01240 0.01358 0.01872 0.01959 0.02089 Eigenvalues --- 0.02345 0.02395 0.02670 0.02973 0.03380 Eigenvalues --- 0.03556 0.03659 0.03838 0.03955 0.04213 Eigenvalues --- 0.04239 0.04321 0.04449 0.04833 0.05947 Eigenvalues --- 0.05975 0.06832 0.06932 0.07304 0.07958 Eigenvalues --- 0.09719 0.10228 0.10378 0.11346 0.11616 Eigenvalues --- 0.11884 0.14007 0.15633 0.18173 0.19831 Eigenvalues --- 0.21166 0.21819 0.23310 0.24969 0.25078 Eigenvalues --- 0.25503 0.26539 0.28471 0.28486 0.28861 Eigenvalues --- 0.29053 0.29216 0.29373 0.29429 0.29499 Eigenvalues --- 0.29719 0.29799 0.30133 0.32501 0.33514 Eigenvalues --- 0.38102 0.75172 0.76103 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D30 D1 1 -0.58831 -0.53887 -0.15731 0.14220 -0.14132 D71 D73 D80 D13 D79 1 0.14039 -0.13296 -0.13264 0.12642 -0.12512 RFO step: Lambda0=9.289584369D-06 Lambda=-1.66076497D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06227315 RMS(Int)= 0.00746424 Iteration 2 RMS(Cart)= 0.00649183 RMS(Int)= 0.00100023 Iteration 3 RMS(Cart)= 0.00006247 RMS(Int)= 0.00099826 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 -0.00258 0.00000 -0.03119 -0.03132 2.60547 R2 2.65628 -0.00078 0.00000 -0.02127 -0.02139 2.63489 R3 2.05319 0.00002 0.00000 0.00147 0.00147 2.05466 R4 2.86537 -0.00042 0.00000 -0.00802 -0.00807 2.85730 R5 2.05450 0.00004 0.00000 0.00136 0.00136 2.05586 R6 4.22764 0.00010 0.00000 0.07325 0.07299 4.30063 R7 2.63168 -0.00225 0.00000 -0.02460 -0.02459 2.60709 R8 2.86276 -0.00029 0.00000 -0.00015 -0.00012 2.86264 R9 2.05510 0.00000 0.00000 0.00032 0.00032 2.05542 R10 4.38267 -0.00045 0.00000 -0.17637 -0.17602 4.20665 R11 2.05354 0.00003 0.00000 0.00106 0.00106 2.05460 R12 2.06891 0.00009 0.00000 0.00099 0.00099 2.06990 R13 2.07507 0.00001 0.00000 0.00031 0.00031 2.07538 R14 2.94014 -0.00029 0.00000 0.00627 0.00625 2.94639 R15 2.06965 0.00003 0.00000 -0.00023 -0.00023 2.06942 R16 2.07489 -0.00004 0.00000 0.00003 0.00003 2.07492 R17 2.64060 -0.00034 0.00000 0.00919 0.00915 2.64976 R18 2.65175 -0.00034 0.00000 -0.01134 -0.01140 2.64036 R19 2.63668 -0.00161 0.00000 -0.01339 -0.01318 2.62349 R20 2.04542 -0.00009 0.00000 -0.00215 -0.00215 2.04328 R21 2.80210 0.00006 0.00000 -0.01246 -0.01237 2.78973 R22 2.04300 -0.00013 0.00000 0.00057 0.00057 2.04357 R23 2.78792 0.00027 0.00000 0.01901 0.01895 2.80687 R24 2.27116 -0.00014 0.00000 -0.00069 -0.00069 2.27048 R25 2.27108 -0.00003 0.00000 -0.00018 -0.00018 2.27089 A1 2.06208 0.00022 0.00000 0.01361 0.01281 2.07488 A2 2.10288 -0.00027 0.00000 -0.01772 -0.01750 2.08538 A3 2.08870 0.00009 0.00000 0.00712 0.00767 2.09637 A4 2.05820 0.00026 0.00000 0.03623 0.03396 2.09216 A5 2.07914 0.00005 0.00000 -0.00591 -0.00663 2.07251 A6 1.73793 -0.00036 0.00000 -0.01641 -0.01493 1.72300 A7 2.04086 -0.00018 0.00000 0.00183 0.00230 2.04316 A8 1.69360 0.00000 0.00000 -0.06096 -0.06177 1.63182 A9 1.71025 0.00007 0.00000 0.00984 0.01015 1.72040 A10 2.10585 0.00004 0.00000 -0.01984 -0.02232 2.08353 A11 2.07689 0.00002 0.00000 -0.00584 -0.00629 2.07060 A12 1.71483 -0.00034 0.00000 0.00167 0.00326 1.71809 A13 2.03515 -0.00002 0.00000 0.00098 0.00133 2.03648 A14 1.60790 0.00020 0.00000 0.06433 0.06350 1.67140 A15 1.72702 0.00004 0.00000 -0.00097 -0.00104 1.72598 A16 2.07252 0.00031 0.00000 -0.00268 -0.00328 2.06924 A17 2.08833 -0.00001 0.00000 0.00418 0.00453 2.09286 A18 2.09194 -0.00025 0.00000 -0.00105 -0.00067 2.09127 A19 1.94256 0.00006 0.00000 -0.01763 -0.01601 1.92654 A20 1.85212 0.00002 0.00000 0.02060 0.02229 1.87442 A21 1.96910 -0.00021 0.00000 -0.00346 -0.00901 1.96009 A22 1.84985 -0.00003 0.00000 -0.00506 -0.00576 1.84408 A23 1.94166 0.00010 0.00000 -0.00272 -0.00156 1.94010 A24 1.90193 0.00007 0.00000 0.01010 0.01186 1.91379 A25 1.96214 -0.00025 0.00000 0.01179 0.00642 1.96856 A26 1.92145 0.00014 0.00000 0.00913 0.01101 1.93246 A27 1.88477 0.00000 0.00000 -0.02523 -0.02375 1.86102 A28 1.94214 0.00014 0.00000 -0.00386 -0.00265 1.93949 A29 1.90806 0.00003 0.00000 0.00218 0.00404 1.91209 A30 1.84034 -0.00005 0.00000 0.00468 0.00391 1.84426 A31 1.90828 -0.00044 0.00000 -0.00468 -0.00478 1.90350 A32 1.89439 0.00000 0.00000 -0.03180 -0.03236 1.86203 A33 1.58372 -0.00001 0.00000 -0.01290 -0.01243 1.57130 A34 1.69398 -0.00025 0.00000 -0.02754 -0.02680 1.66718 A35 2.20579 0.00000 0.00000 0.01217 0.01053 2.21632 A36 1.86992 0.00025 0.00000 0.01870 0.01852 1.88844 A37 2.09111 -0.00014 0.00000 0.00497 0.00389 2.09500 A38 1.84308 -0.00003 0.00000 0.03620 0.03555 1.87863 A39 1.54317 0.00013 0.00000 0.05230 0.05228 1.59545 A40 1.72347 -0.00009 0.00000 -0.00114 -0.00049 1.72298 A41 2.21585 0.00021 0.00000 0.00393 -0.00008 2.21578 A42 1.88243 -0.00015 0.00000 -0.01762 -0.01759 1.86484 A43 2.10108 -0.00007 0.00000 -0.02688 -0.02791 2.07317 A44 1.87686 0.00008 0.00000 -0.00620 -0.00617 1.87069 A45 2.12727 0.00003 0.00000 -0.00165 -0.00167 2.12560 A46 2.27900 -0.00012 0.00000 0.00785 0.00784 2.28683 A47 1.87360 0.00023 0.00000 0.00654 0.00628 1.87988 A48 2.12279 -0.00002 0.00000 0.00382 0.00387 2.12666 A49 2.28680 -0.00021 0.00000 -0.01037 -0.01031 2.27648 D1 -0.64401 0.00016 0.00000 0.03040 0.03195 -0.61206 D2 2.98791 -0.00009 0.00000 -0.04010 -0.03943 2.94849 D3 1.15888 0.00003 0.00000 -0.03972 -0.04021 1.11868 D4 2.75707 -0.00002 0.00000 0.01627 0.01764 2.77471 D5 0.10581 -0.00027 0.00000 -0.05423 -0.05374 0.05207 D6 -1.72322 -0.00015 0.00000 -0.05385 -0.05452 -1.77774 D7 -0.02629 0.00005 0.00000 0.01762 0.01810 -0.00819 D8 -2.90526 -0.00013 0.00000 0.01588 0.01576 -2.88951 D9 2.85799 0.00018 0.00000 0.02782 0.02867 2.88666 D10 -0.02099 0.00000 0.00000 0.02608 0.02632 0.00533 D11 2.92368 -0.00046 0.00000 -0.17266 -0.17366 2.75002 D12 -1.35482 -0.00045 0.00000 -0.17584 -0.17616 -1.53098 D13 0.72665 -0.00048 0.00000 -0.15216 -0.15229 0.57437 D14 -0.69751 -0.00016 0.00000 -0.10616 -0.10616 -0.80367 D15 1.30719 -0.00015 0.00000 -0.10934 -0.10867 1.19852 D16 -2.89453 -0.00017 0.00000 -0.08567 -0.08479 -2.97932 D17 1.09490 -0.00012 0.00000 -0.12787 -0.12753 0.96737 D18 3.09959 -0.00011 0.00000 -0.13105 -0.13003 2.96956 D19 -1.10212 -0.00013 0.00000 -0.10737 -0.10615 -1.20828 D20 -0.95623 0.00008 0.00000 0.03175 0.03060 -0.92562 D21 3.07457 0.00008 0.00000 0.03333 0.03295 3.10751 D22 0.97717 0.00025 0.00000 0.03264 0.03258 1.00975 D23 1.13745 0.00027 0.00000 0.04937 0.04780 1.18525 D24 -1.11494 0.00027 0.00000 0.05095 0.05014 -1.06480 D25 3.07085 0.00044 0.00000 0.05026 0.04978 3.12063 D26 -3.07636 0.00010 0.00000 0.03955 0.03874 -3.03762 D27 0.95443 0.00010 0.00000 0.04113 0.04108 0.99551 D28 -1.14296 0.00027 0.00000 0.04044 0.04072 -1.10224 D29 0.59253 -0.00022 0.00000 0.03398 0.03281 0.62534 D30 -2.81224 0.00000 0.00000 0.03653 0.03595 -2.77628 D31 -2.94213 -0.00010 0.00000 -0.03689 -0.03755 -2.97969 D32 -0.06372 0.00012 0.00000 -0.03434 -0.03441 -0.09813 D33 -1.10817 -0.00026 0.00000 -0.03877 -0.03868 -1.14686 D34 1.77025 -0.00004 0.00000 -0.03622 -0.03554 1.73471 D35 -0.44723 0.00020 0.00000 -0.14449 -0.14492 -0.59215 D36 -2.62321 0.00010 0.00000 -0.15496 -0.15467 -2.77788 D37 1.65915 0.00008 0.00000 -0.15140 -0.15185 1.50731 D38 3.07842 0.00007 0.00000 -0.07391 -0.07438 3.00404 D39 0.90245 -0.00003 0.00000 -0.08438 -0.08413 0.81831 D40 -1.09838 -0.00005 0.00000 -0.08082 -0.08131 -1.17969 D41 1.31368 -0.00007 0.00000 -0.10626 -0.10696 1.20672 D42 -0.86229 -0.00017 0.00000 -0.11673 -0.11671 -0.97901 D43 -2.86312 -0.00019 0.00000 -0.11317 -0.11389 -2.97700 D44 1.01277 -0.00016 0.00000 0.02557 0.02575 1.03852 D45 -3.03500 0.00009 0.00000 0.05378 0.05416 -2.98084 D46 -0.93171 0.00003 0.00000 0.03496 0.03499 -0.89672 D47 -1.10601 -0.00019 0.00000 0.03318 0.03455 -1.07145 D48 1.12941 0.00006 0.00000 0.06139 0.06296 1.19237 D49 -3.05049 0.00000 0.00000 0.04257 0.04379 -3.00670 D50 3.12892 -0.00022 0.00000 0.01965 0.01978 -3.13449 D51 -0.91885 0.00003 0.00000 0.04786 0.04818 -0.87066 D52 1.18444 -0.00002 0.00000 0.02904 0.02901 1.21345 D53 -0.18378 0.00031 0.00000 0.19350 0.19319 0.00941 D54 1.98076 0.00042 0.00000 0.21140 0.21055 2.19131 D55 -2.27672 0.00045 0.00000 0.21619 0.21623 -2.06049 D56 -2.38129 0.00032 0.00000 0.22200 0.22254 -2.15875 D57 -0.21675 0.00042 0.00000 0.23990 0.23990 0.02316 D58 1.80896 0.00045 0.00000 0.24470 0.24558 2.05454 D59 1.86859 0.00025 0.00000 0.22362 0.22329 2.09187 D60 -2.25005 0.00035 0.00000 0.24152 0.24065 -2.00941 D61 -0.22435 0.00039 0.00000 0.24632 0.24633 0.02198 D62 -0.15887 -0.00007 0.00000 -0.01399 -0.01382 -0.17269 D63 2.99348 0.00003 0.00000 -0.01387 -0.01377 2.97971 D64 0.14655 0.00009 0.00000 0.02768 0.02753 0.17408 D65 -2.99562 -0.00008 0.00000 0.01131 0.01077 -2.98485 D66 -0.03714 0.00000 0.00000 -0.02204 -0.02186 -0.05900 D67 -1.78304 -0.00023 0.00000 -0.12210 -0.12178 -1.90482 D68 1.79236 -0.00017 0.00000 -0.01517 -0.01497 1.77739 D69 1.80086 -0.00001 0.00000 -0.06009 -0.06067 1.74019 D70 0.05497 -0.00024 0.00000 -0.16015 -0.16059 -0.10562 D71 -2.65282 -0.00018 0.00000 -0.05322 -0.05378 -2.70660 D72 -1.84932 0.00017 0.00000 0.01387 0.01376 -1.83556 D73 2.68797 -0.00006 0.00000 -0.08619 -0.08616 2.60181 D74 -0.01982 0.00000 0.00000 0.02074 0.02065 0.00084 D75 -1.84452 0.00011 0.00000 0.03534 0.03576 -1.80875 D76 1.28505 0.00000 0.00000 0.03510 0.03561 1.32066 D77 0.10903 0.00008 0.00000 -0.00464 -0.00490 0.10413 D78 -3.04459 -0.00003 0.00000 -0.00488 -0.00505 -3.04964 D79 2.78182 0.00029 0.00000 0.06564 0.06531 2.84713 D80 -0.37181 0.00018 0.00000 0.06541 0.06516 -0.30664 D81 1.83725 -0.00019 0.00000 0.00321 0.00283 1.84008 D82 -1.30368 0.00000 0.00000 0.02168 0.02152 -1.28216 D83 -0.07561 -0.00008 0.00000 -0.03078 -0.03060 -0.10620 D84 3.06664 0.00011 0.00000 -0.01231 -0.01190 3.05474 D85 -2.81729 -0.00010 0.00000 0.05888 0.05794 -2.75935 D86 0.32496 0.00009 0.00000 0.07735 0.07663 0.40159 Item Value Threshold Converged? Maximum Force 0.002576 0.000015 NO RMS Force 0.000361 0.000010 NO Maximum Displacement 0.345623 0.000060 NO RMS Displacement 0.065339 0.000040 NO Predicted change in Energy=-1.596982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996976 1.125761 0.660980 2 6 0 0.321590 0.898674 0.328140 3 6 0 -0.593871 3.459287 0.380159 4 6 0 -1.469658 2.437330 0.683356 5 1 0 -1.578751 0.328398 1.116973 6 1 0 -2.419318 2.663293 1.162097 7 6 0 0.999352 1.772760 -0.702790 8 1 0 2.086500 1.743684 -0.572250 9 1 0 0.807120 1.327586 -1.688187 10 6 0 0.468410 3.238509 -0.676991 11 1 0 1.289124 3.953507 -0.556850 12 1 0 0.005006 3.478587 -1.643028 13 1 0 -0.913831 4.485832 0.544128 14 1 0 0.737463 -0.094188 0.485724 15 8 0 -0.369968 1.946296 3.679354 16 6 0 1.308172 1.961934 2.081817 17 6 0 0.775638 3.243406 2.121764 18 1 0 2.281561 1.673310 1.709902 19 1 0 1.281824 4.165858 1.872148 20 6 0 0.647516 1.155299 3.126913 21 8 0 0.850461 0.032172 3.502364 22 6 0 -0.237619 3.254843 3.207759 23 8 0 -0.890335 4.159196 3.655197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378756 0.000000 3 C 2.384680 2.719838 0.000000 4 C 1.394325 2.387930 1.379611 0.000000 5 H 1.087281 2.135127 3.363829 2.155810 0.000000 6 H 2.153644 3.364810 2.139460 1.087247 2.482000 7 C 2.502758 1.512020 2.560374 2.908446 3.470494 8 H 3.377944 2.153984 3.321862 3.834572 4.276747 9 H 2.968852 2.117848 3.284050 3.469793 3.815715 10 C 2.898487 2.550818 1.514844 2.499708 3.984711 11 H 3.834776 3.324355 2.160535 3.383457 4.916076 12 H 3.442123 3.262159 2.110051 2.944641 4.477675 13 H 3.363130 3.800081 1.087683 2.127131 4.249061 14 H 2.127737 1.087914 3.796153 3.364375 2.437601 15 O 3.190142 3.578603 3.636476 3.229000 3.262598 16 C 2.834020 2.275796 2.958965 3.146114 3.454517 17 C 3.124175 2.986807 2.226061 2.785701 3.879436 18 H 3.485521 2.520082 3.636763 3.963479 4.130661 19 H 3.987737 3.739051 2.498700 3.460012 4.845541 20 C 2.964128 2.829349 3.793950 3.478074 3.111252 21 O 3.561239 3.332600 4.855860 4.372018 3.417442 22 C 3.405246 3.762506 2.857277 2.925553 3.838502 23 O 4.263618 4.813427 3.362088 3.483142 4.646666 6 7 8 9 10 6 H 0.000000 7 C 3.994766 0.000000 8 H 4.914878 1.095343 0.000000 9 H 4.507564 1.098244 1.747932 0.000000 10 C 3.471612 1.559161 2.205377 2.188348 0.000000 11 H 4.286254 2.204750 2.349332 2.899605 1.095092 12 H 3.796153 2.186919 2.913601 2.296134 1.098002 13 H 2.443363 3.546242 4.215170 4.233133 2.226552 14 H 4.245756 2.228597 2.513361 2.598497 3.539938 15 O 3.324230 4.594381 4.914409 5.529814 4.620653 16 C 3.902816 2.808059 2.774436 3.855695 3.153707 17 C 3.386036 3.192327 3.350408 4.264632 2.815572 18 H 4.835124 2.734051 2.291554 3.720284 3.381512 19 H 4.057132 3.526615 3.534050 4.577895 2.831913 20 C 3.942083 3.895083 4.012565 4.820825 4.340683 21 O 4.805320 4.553584 4.589067 5.349934 5.281436 22 C 3.048684 4.361084 4.687600 5.364335 3.948421 23 O 3.284976 5.315830 5.706798 6.281013 4.632679 11 12 13 14 15 11 H 0.000000 12 H 1.747653 0.000000 13 H 2.519629 2.577296 0.000000 14 H 4.216055 4.222890 4.868959 0.000000 15 O 4.972616 5.551241 4.071200 3.948323 0.000000 16 C 3.305948 4.227641 3.697545 2.664744 2.317007 17 C 2.818313 3.850045 2.624284 3.717205 2.328302 18 H 3.364877 4.436651 4.413597 2.647055 3.314192 19 H 2.438274 3.802508 2.585908 4.512925 3.304672 20 C 4.670304 5.344420 4.494556 2.923216 1.402191 21 O 5.660964 6.250410 5.630184 3.021399 2.276981 22 C 4.122057 4.862002 3.011233 4.424507 1.397216 23 O 4.746967 5.416277 3.128258 5.548564 2.273387 16 17 18 19 20 16 C 0.000000 17 C 1.388293 0.000000 18 H 1.081255 2.214189 0.000000 19 H 2.214031 1.081411 2.690463 0.000000 20 C 1.476263 2.320976 2.224041 3.322686 0.000000 21 O 2.439556 3.496237 2.820337 4.464418 1.201484 22 C 2.308425 1.485330 3.330329 2.218673 2.279930 23 O 3.483807 2.442448 4.474899 2.810263 3.415767 21 22 23 21 O 0.000000 22 C 3.414135 0.000000 23 O 4.481747 1.201704 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 -0.887867 -0.616710 1.477702 2 6 0 -1.273675 -1.345541 0.372747 3 6 0 -1.312977 1.370237 0.229497 4 6 0 -0.912066 0.775666 1.408089 5 1 0 -0.361307 -1.113251 2.289096 6 1 0 -0.399158 1.365303 2.163973 7 6 0 -2.382537 -0.832645 -0.518076 8 1 0 -2.305221 -1.275591 -1.516874 9 1 0 -3.331841 -1.198372 -0.104304 10 6 0 -2.408656 0.724475 -0.593444 11 1 0 -2.368187 1.070085 -1.631781 12 1 0 -3.361742 1.095805 -0.194256 13 1 0 -1.188360 2.445111 0.119174 14 1 0 -1.084209 -2.416757 0.360318 15 8 0 2.047096 -0.011837 0.383569 16 6 0 0.368999 -0.693870 -1.061196 17 6 0 0.366931 0.694415 -1.065308 18 1 0 -0.035205 -1.347228 -1.822020 19 1 0 0.043285 1.341681 -1.868893 20 6 0 1.487524 -1.150770 -0.212964 21 8 0 1.911902 -2.253248 0.006150 22 6 0 1.500123 1.129123 -0.209090 23 8 0 1.930647 2.228451 0.015007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313834 0.8610388 0.6538743 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8576883020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.008718 -0.004033 -0.002552 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682591357 A.U. after 14 cycles NFock= 14 Conv=0.98D-09 -V/T= 2.0090 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 -0.008708435 -0.007144007 0.001940926 2 6 0.009905704 -0.002665707 -0.002149501 3 6 0.006890199 0.008860188 -0.001598951 4 6 -0.011433411 -0.002195035 0.002464612 5 1 -0.000650772 0.000899055 0.000272972 6 1 -0.000047166 -0.000573593 -0.000366029 7 6 0.000937403 0.001370368 -0.000521158 8 1 -0.000181538 0.000142289 -0.000629893 9 1 -0.000409372 0.000291155 0.000106858 10 6 0.000856112 0.000258059 -0.000920267 11 1 0.000014061 0.000109764 0.000361988 12 1 0.000371251 -0.000368966 -0.000238066 13 1 0.000654706 0.000258675 -0.000251663 14 1 0.000504709 0.000340463 -0.000789045 15 8 0.000786188 0.000527134 0.000519348 16 6 0.003301149 -0.006493600 -0.001197219 17 6 -0.003043867 0.004441064 0.004528638 18 1 0.000477663 0.000304977 0.000740555 19 1 0.000496456 -0.000029597 -0.002132108 20 6 -0.000208787 0.000698124 -0.000063465 21 8 0.000077581 -0.000357065 0.000248911 22 6 -0.000769376 0.001220085 -0.000583514 23 8 0.000179543 0.000106169 0.000256073 ------------------------------------------------------------------- Cartesian Forces: Max 0.011433411 RMS 0.003031022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012094477 RMS 0.001611408 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 23 25 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03170 -0.00143 0.00146 0.00459 0.00799 Eigenvalues --- 0.01218 0.01374 0.01820 0.01959 0.02150 Eigenvalues --- 0.02309 0.02391 0.02645 0.02954 0.03439 Eigenvalues --- 0.03563 0.03642 0.03806 0.03936 0.04234 Eigenvalues --- 0.04256 0.04281 0.04500 0.04826 0.05908 Eigenvalues --- 0.05994 0.06846 0.06957 0.07315 0.07971 Eigenvalues --- 0.09814 0.10231 0.10458 0.11396 0.11624 Eigenvalues --- 0.11961 0.13977 0.15996 0.18269 0.20027 Eigenvalues --- 0.21150 0.22185 0.23421 0.25070 0.25079 Eigenvalues --- 0.25539 0.26619 0.28474 0.28579 0.28880 Eigenvalues --- 0.29055 0.29236 0.29380 0.29502 0.29679 Eigenvalues --- 0.29745 0.29802 0.30151 0.33751 0.34324 Eigenvalues --- 0.38316 0.75170 0.76103 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D71 D30 1 0.57054 0.56329 0.15414 -0.13814 -0.13809 D73 D1 D80 D79 D85 1 0.13205 0.13130 0.13067 0.12453 -0.12159 RFO step: Lambda0=1.757813424D-06 Lambda=-1.83321977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09168685 RMS(Int)= 0.00327531 Iteration 2 RMS(Cart)= 0.00434095 RMS(Int)= 0.00121258 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00121257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60547 0.01118 0.00000 0.06710 0.06766 2.67314 R2 2.63489 0.00522 0.00000 0.03274 0.03351 2.66840 R3 2.05466 -0.00020 0.00000 -0.00352 -0.00352 2.05115 R4 2.85730 0.00231 0.00000 0.00653 0.00606 2.86336 R5 2.05586 -0.00023 0.00000 -0.00300 -0.00300 2.05286 R6 4.30063 0.00202 0.00000 0.01006 0.01010 4.31073 R7 2.60709 0.01209 0.00000 0.06420 0.06434 2.67142 R8 2.86264 0.00169 0.00000 -0.00270 -0.00241 2.86023 R9 2.05542 0.00001 0.00000 -0.00212 -0.00212 2.05330 R10 4.20665 0.00100 0.00000 -0.00378 -0.00404 4.20261 R11 2.05460 -0.00024 0.00000 -0.00373 -0.00373 2.05087 R12 2.06990 -0.00026 0.00000 -0.00071 -0.00071 2.06919 R13 2.07538 -0.00014 0.00000 -0.00128 -0.00128 2.07410 R14 2.94639 0.00086 0.00000 -0.00450 -0.00475 2.94164 R15 2.06942 0.00012 0.00000 0.00212 0.00212 2.07155 R16 2.07492 -0.00003 0.00000 0.00088 0.00088 2.07581 R17 2.64976 0.00135 0.00000 0.00629 0.00683 2.65659 R18 2.64036 0.00087 0.00000 -0.00551 -0.00523 2.63513 R19 2.62349 0.00596 0.00000 0.05917 0.05799 2.68148 R20 2.04328 0.00009 0.00000 0.00032 0.00032 2.04360 R21 2.78973 -0.00034 0.00000 -0.00175 -0.00162 2.78811 R22 2.04357 0.00070 0.00000 0.00230 0.00230 2.04587 R23 2.80687 -0.00060 0.00000 -0.00291 -0.00331 2.80356 R24 2.27048 0.00042 0.00000 -0.00027 -0.00027 2.27021 R25 2.27089 0.00008 0.00000 -0.00016 -0.00016 2.27073 A1 2.07488 -0.00155 0.00000 0.00224 0.00120 2.07608 A2 2.08538 0.00187 0.00000 0.01311 0.01347 2.09885 A3 2.09637 -0.00036 0.00000 -0.02214 -0.02215 2.07421 A4 2.09216 0.00017 0.00000 -0.02522 -0.02461 2.06755 A5 2.07251 -0.00063 0.00000 -0.00528 -0.00675 2.06576 A6 1.72300 0.00162 0.00000 0.04994 0.04840 1.77140 A7 2.04316 0.00037 0.00000 0.01209 0.01210 2.05526 A8 1.63182 -0.00178 0.00000 -0.03267 -0.03354 1.59828 A9 1.72040 0.00036 0.00000 0.02661 0.02844 1.74884 A10 2.08353 0.00014 0.00000 0.00516 0.00560 2.08914 A11 2.07060 -0.00024 0.00000 0.01320 0.01351 2.08411 A12 1.71809 0.00156 0.00000 -0.02332 -0.02526 1.69283 A13 2.03648 0.00002 0.00000 -0.01653 -0.01704 2.01944 A14 1.67140 -0.00150 0.00000 0.02045 0.02003 1.69142 A15 1.72598 0.00009 0.00000 -0.00098 0.00116 1.72713 A16 2.06924 -0.00161 0.00000 -0.01770 -0.01884 2.05040 A17 2.09286 0.00026 0.00000 0.01030 0.01062 2.10347 A18 2.09127 0.00134 0.00000 0.00569 0.00619 2.09746 A19 1.92654 -0.00015 0.00000 -0.00503 -0.00500 1.92154 A20 1.87442 -0.00031 0.00000 0.00935 0.00999 1.88441 A21 1.96009 0.00130 0.00000 0.00294 0.00163 1.96172 A22 1.84408 0.00020 0.00000 0.00338 0.00322 1.84731 A23 1.94010 -0.00077 0.00000 -0.01516 -0.01516 1.92493 A24 1.91379 -0.00032 0.00000 0.00557 0.00625 1.92004 A25 1.96856 0.00127 0.00000 0.02116 0.02083 1.98939 A26 1.93246 -0.00054 0.00000 -0.00479 -0.00448 1.92798 A27 1.86102 -0.00008 0.00000 -0.00834 -0.00858 1.85244 A28 1.93949 -0.00051 0.00000 0.00259 0.00181 1.94130 A29 1.91209 -0.00047 0.00000 -0.00678 -0.00580 1.90629 A30 1.84426 0.00027 0.00000 -0.00626 -0.00635 1.83791 A31 1.90350 0.00163 0.00000 0.01112 0.01089 1.91439 A32 1.86203 0.00023 0.00000 0.00753 0.00223 1.86426 A33 1.57130 -0.00039 0.00000 0.05347 0.05561 1.62690 A34 1.66718 0.00119 0.00000 -0.02658 -0.02413 1.64304 A35 2.21632 -0.00031 0.00000 -0.01416 -0.01415 2.20217 A36 1.88844 -0.00088 0.00000 -0.01404 -0.01456 1.87388 A37 2.09500 0.00086 0.00000 0.01102 0.01087 2.10587 A38 1.87863 0.00033 0.00000 -0.01540 -0.02060 1.85803 A39 1.59545 -0.00091 0.00000 -0.02279 -0.02104 1.57441 A40 1.72298 0.00070 0.00000 0.05518 0.05780 1.78078 A41 2.21578 -0.00081 0.00000 -0.00181 -0.00095 2.21483 A42 1.86484 0.00036 0.00000 -0.00099 -0.00148 1.86336 A43 2.07317 0.00050 0.00000 -0.00208 -0.00215 2.07102 A44 1.87069 -0.00031 0.00000 0.00501 0.00431 1.87500 A45 2.12560 0.00007 0.00000 -0.00621 -0.00589 2.11972 A46 2.28683 0.00024 0.00000 0.00131 0.00164 2.28847 A47 1.87988 -0.00078 0.00000 0.00541 0.00404 1.88392 A48 2.12666 0.00038 0.00000 -0.00015 0.00045 2.12711 A49 2.27648 0.00041 0.00000 -0.00493 -0.00433 2.27216 D1 -0.61206 0.00026 0.00000 -0.05850 -0.05882 -0.67087 D2 2.94849 0.00040 0.00000 -0.01283 -0.01456 2.93393 D3 1.11868 -0.00082 0.00000 -0.07300 -0.07615 1.04253 D4 2.77471 0.00048 0.00000 -0.02456 -0.02353 2.75118 D5 0.05207 0.00062 0.00000 0.02111 0.02073 0.07280 D6 -1.77774 -0.00060 0.00000 -0.03906 -0.04086 -1.81860 D7 -0.00819 -0.00005 0.00000 0.05461 0.05408 0.04589 D8 -2.88951 -0.00019 0.00000 0.06113 0.06176 -2.82774 D9 2.88666 0.00004 0.00000 0.02554 0.02436 2.91101 D10 0.00533 -0.00009 0.00000 0.03206 0.03205 0.03738 D11 2.75002 0.00063 0.00000 0.03468 0.03390 2.78392 D12 -1.53098 0.00062 0.00000 0.04126 0.04066 -1.49032 D13 0.57437 0.00080 0.00000 0.05615 0.05617 0.63054 D14 -0.80367 0.00026 0.00000 -0.01412 -0.01443 -0.81810 D15 1.19852 0.00024 0.00000 -0.00754 -0.00768 1.19084 D16 -2.97932 0.00043 0.00000 0.00735 0.00784 -2.97148 D17 0.96737 -0.00022 0.00000 0.00066 0.00169 0.96906 D18 2.96956 -0.00024 0.00000 0.00724 0.00844 2.97801 D19 -1.20828 -0.00005 0.00000 0.02212 0.02396 -1.18432 D20 -0.92562 -0.00092 0.00000 0.15642 0.15753 -0.76809 D21 3.10751 -0.00049 0.00000 0.14915 0.14935 -3.02633 D22 1.00975 -0.00138 0.00000 0.13358 0.13400 1.14376 D23 1.18525 -0.00086 0.00000 0.13169 0.13196 1.31721 D24 -1.06480 -0.00044 0.00000 0.12442 0.12378 -0.94103 D25 3.12063 -0.00132 0.00000 0.10885 0.10843 -3.05413 D26 -3.03762 -0.00079 0.00000 0.14138 0.14120 -2.89642 D27 0.99551 -0.00037 0.00000 0.13411 0.13302 1.12853 D28 -1.10224 -0.00125 0.00000 0.11854 0.11767 -0.98457 D29 0.62534 -0.00011 0.00000 -0.04505 -0.04444 0.58090 D30 -2.77628 -0.00014 0.00000 -0.05085 -0.05141 -2.82769 D31 -2.97969 -0.00030 0.00000 -0.04510 -0.04396 -3.02365 D32 -0.09813 -0.00033 0.00000 -0.05090 -0.05093 -0.14906 D33 -1.14686 0.00068 0.00000 -0.05641 -0.05413 -1.20099 D34 1.73471 0.00065 0.00000 -0.06221 -0.06110 1.67361 D35 -0.59215 -0.00071 0.00000 0.03164 0.03143 -0.56073 D36 -2.77788 -0.00058 0.00000 0.01587 0.01650 -2.76138 D37 1.50731 -0.00058 0.00000 0.03026 0.03081 1.53812 D38 3.00404 -0.00045 0.00000 0.02411 0.02328 3.02732 D39 0.81831 -0.00032 0.00000 0.00834 0.00836 0.82667 D40 -1.17969 -0.00033 0.00000 0.02272 0.02267 -1.15702 D41 1.20672 0.00025 0.00000 0.01783 0.01524 1.22196 D42 -0.97901 0.00038 0.00000 0.00206 0.00031 -0.97869 D43 -2.97700 0.00037 0.00000 0.01645 0.01462 -2.96238 D44 1.03852 0.00089 0.00000 0.16013 0.15851 1.19703 D45 -2.98084 -0.00029 0.00000 0.14371 0.14336 -2.83748 D46 -0.89672 0.00012 0.00000 0.14359 0.14347 -0.75325 D47 -1.07145 0.00078 0.00000 0.15485 0.15356 -0.91789 D48 1.19237 -0.00040 0.00000 0.13843 0.13841 1.33078 D49 -3.00670 0.00001 0.00000 0.13831 0.13852 -2.86818 D50 -3.13449 0.00109 0.00000 0.16736 0.16620 -2.96829 D51 -0.87066 -0.00010 0.00000 0.15094 0.15105 -0.71961 D52 1.21345 0.00032 0.00000 0.15082 0.15116 1.36461 D53 0.00941 0.00001 0.00000 -0.04410 -0.04472 -0.03532 D54 2.19131 -0.00013 0.00000 -0.03222 -0.03298 2.15832 D55 -2.06049 -0.00039 0.00000 -0.04247 -0.04318 -2.10367 D56 -2.15875 -0.00018 0.00000 -0.02817 -0.02806 -2.18680 D57 0.02316 -0.00032 0.00000 -0.01629 -0.01632 0.00684 D58 2.05454 -0.00057 0.00000 -0.02654 -0.02651 2.02803 D59 2.09187 0.00023 0.00000 -0.02674 -0.02680 2.06508 D60 -2.00941 0.00009 0.00000 -0.01486 -0.01506 -2.02446 D61 0.02198 -0.00017 0.00000 -0.02511 -0.02525 -0.00327 D62 -0.17269 -0.00003 0.00000 0.00888 0.00956 -0.16313 D63 2.97971 -0.00040 0.00000 -0.00040 0.00076 2.98047 D64 0.17408 -0.00014 0.00000 -0.05308 -0.05463 0.11945 D65 -2.98485 0.00046 0.00000 -0.03541 -0.03734 -3.02219 D66 -0.05900 -0.00015 0.00000 -0.15913 -0.15895 -0.21795 D67 -1.90482 0.00124 0.00000 -0.11364 -0.11242 -2.01724 D68 1.77739 0.00091 0.00000 -0.10373 -0.10306 1.67433 D69 1.74019 -0.00062 0.00000 -0.08788 -0.08943 1.65077 D70 -0.10562 0.00077 0.00000 -0.04239 -0.04290 -0.14852 D71 -2.70660 0.00044 0.00000 -0.03248 -0.03354 -2.74014 D72 -1.83556 -0.00125 0.00000 -0.12717 -0.12759 -1.96314 D73 2.60181 0.00015 0.00000 -0.08168 -0.08106 2.52075 D74 0.00084 -0.00018 0.00000 -0.07177 -0.07170 -0.07086 D75 -1.80875 -0.00052 0.00000 0.04538 0.04895 -1.75980 D76 1.32066 -0.00012 0.00000 0.05577 0.05886 1.37952 D77 0.10413 -0.00001 0.00000 0.04021 0.03947 0.14360 D78 -3.04964 0.00040 0.00000 0.05060 0.04938 -3.00027 D79 2.84713 -0.00088 0.00000 -0.00266 -0.00302 2.84411 D80 -0.30664 -0.00047 0.00000 0.00773 0.00689 -0.29975 D81 1.84008 0.00104 0.00000 0.08332 0.07962 1.91970 D82 -1.28216 0.00038 0.00000 0.06352 0.06033 -1.22184 D83 -0.10620 0.00031 0.00000 0.07898 0.07963 -0.02657 D84 3.05474 -0.00035 0.00000 0.05918 0.06034 3.11507 D85 -2.75935 0.00049 0.00000 0.08787 0.08766 -2.67169 D86 0.40159 -0.00017 0.00000 0.06807 0.06836 0.46996 Item Value Threshold Converged? Maximum Force 0.012094 0.000015 NO RMS Force 0.001611 0.000010 NO Maximum Displacement 0.479367 0.000060 NO RMS Displacement 0.091768 0.000040 NO Predicted change in Energy=-1.428655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076597 1.164675 0.650287 2 6 0 0.280488 0.885909 0.364634 3 6 0 -0.560297 3.503831 0.339973 4 6 0 -1.509221 2.508708 0.668150 5 1 0 -1.707688 0.405411 1.101260 6 1 0 -2.439732 2.781756 1.155399 7 6 0 0.982136 1.717748 -0.689710 8 1 0 2.067242 1.656788 -0.556374 9 1 0 0.774859 1.267902 -1.669161 10 6 0 0.519406 3.203981 -0.677489 11 1 0 1.369584 3.883329 -0.545677 12 1 0 0.094217 3.458455 -1.657843 13 1 0 -0.826041 4.551601 0.450283 14 1 0 0.649338 -0.120106 0.543484 15 8 0 -0.282643 1.847869 3.700508 16 6 0 1.338609 2.008829 2.044825 17 6 0 0.708772 3.275845 2.151968 18 1 0 2.321405 1.817046 1.636403 19 1 0 1.157713 4.242907 1.964020 20 6 0 0.786287 1.150971 3.110583 21 8 0 1.104132 0.055330 3.487103 22 6 0 -0.306210 3.159519 3.227740 23 8 0 -1.056348 3.983027 3.678313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414562 0.000000 3 C 2.415473 2.749734 0.000000 4 C 1.412057 2.434882 1.413657 0.000000 5 H 1.085420 2.174015 3.390615 2.156579 0.000000 6 H 2.174449 3.408686 2.172231 1.085274 2.487135 7 C 2.517908 1.515225 2.574769 2.945548 3.487829 8 H 3.403223 2.152905 3.334511 3.875089 4.308572 9 H 2.969576 2.127591 3.289169 3.495660 3.818659 10 C 2.910152 2.552755 1.513571 2.531694 3.994483 11 H 3.847754 3.316522 2.157043 3.413279 4.927263 12 H 3.458279 3.277667 2.102788 2.980482 4.492281 13 H 3.402065 3.830018 1.086559 2.165090 4.288586 14 H 2.154279 1.086326 3.825905 3.403759 2.478478 15 O 3.225053 3.517177 3.756660 3.337124 3.296593 16 C 2.913854 2.281142 2.957599 3.202381 3.569480 17 C 3.146367 3.014926 2.223924 2.776636 3.896492 18 H 3.597837 2.578712 3.581924 4.011185 4.302636 19 H 4.024120 3.820600 2.476958 3.435005 4.866338 20 C 3.086030 2.804697 3.876276 3.616391 3.288335 21 O 3.746165 3.334377 4.956502 4.560172 3.704205 22 C 3.349054 3.702822 2.919299 2.902118 3.751156 23 O 4.136721 4.728609 3.408844 3.382277 4.456993 6 7 8 9 10 6 H 0.000000 7 C 4.030598 0.000000 8 H 4.950610 1.094966 0.000000 9 H 4.539106 1.097565 1.749223 0.000000 10 C 3.506316 1.556649 2.191865 2.190222 0.000000 11 H 4.314859 2.204677 2.333308 2.907984 1.096217 12 H 3.846186 2.180766 2.889995 2.293888 1.098470 13 H 2.496706 3.549621 4.214782 4.223459 2.213183 14 H 4.282242 2.238130 2.525369 2.614979 3.543615 15 O 3.464500 4.570624 4.866160 5.503455 4.652868 16 C 3.957821 2.772991 2.724165 3.828900 3.083906 17 C 3.339214 3.252311 3.435390 4.317085 2.836697 18 H 4.881645 2.685945 2.213267 3.690544 3.244208 19 H 3.966161 3.667360 3.723928 4.711394 2.909359 20 C 4.109672 3.847313 3.917049 4.781188 4.316893 21 O 5.042739 4.497142 4.454431 5.307147 5.253546 22 C 2.998202 4.368632 4.712854 5.359716 3.991796 23 O 3.117996 5.326024 5.753328 6.270622 4.697120 11 12 13 14 15 11 H 0.000000 12 H 1.744704 0.000000 13 H 2.501858 2.546770 0.000000 14 H 4.210999 4.237935 4.900028 0.000000 15 O 4.990294 5.607846 4.262559 3.835142 0.000000 16 C 3.197719 4.166494 3.700535 2.694714 2.322854 17 C 2.843061 3.863377 2.622772 3.758089 2.328088 18 H 3.152294 4.301935 4.334869 2.782595 3.323033 19 H 2.544162 3.855422 2.514353 4.616518 3.290323 20 C 4.601549 5.342409 4.608805 2.867820 1.405805 21 O 5.566629 6.250733 5.758845 2.983708 2.276374 22 C 4.191761 4.911071 3.149981 4.344449 1.394450 23 O 4.872082 5.483935 3.285803 5.438035 2.271126 16 17 18 19 20 16 C 0.000000 17 C 1.418979 0.000000 18 H 1.081424 2.234835 0.000000 19 H 2.242845 1.082627 2.710408 0.000000 20 C 1.475405 2.332389 2.230124 3.318528 0.000000 21 O 2.439530 3.508648 2.830282 4.456283 1.201342 22 C 2.329979 1.483578 3.352454 2.216706 2.289441 23 O 3.507358 2.438337 4.502232 2.812189 3.426100 21 22 23 21 O 0.000000 22 C 3.419404 0.000000 23 O 4.486763 1.201620 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 -0.891072 -0.408263 1.580426 2 6 0 -1.184179 -1.322697 0.541732 3 6 0 -1.418296 1.369256 0.032211 4 6 0 -0.980847 0.976239 1.317747 5 1 0 -0.359832 -0.739649 2.467049 6 1 0 -0.496900 1.693936 1.972366 7 6 0 -2.324376 -1.001198 -0.402987 8 1 0 -2.212742 -1.567075 -1.333724 9 1 0 -3.255143 -1.359129 0.055499 10 6 0 -2.431533 0.521767 -0.706714 11 1 0 -2.380745 0.716130 -1.784366 12 1 0 -3.419780 0.884466 -0.392942 13 1 0 -1.394046 2.420524 -0.241396 14 1 0 -0.926663 -2.368063 0.686649 15 8 0 2.066992 0.007367 0.364665 16 6 0 0.364466 -0.738998 -1.028173 17 6 0 0.375185 0.678725 -1.086909 18 1 0 -0.049402 -1.405580 -1.772390 19 1 0 0.092058 1.296562 -1.929641 20 6 0 1.514670 -1.154242 -0.202689 21 8 0 1.978155 -2.240564 0.017109 22 6 0 1.481487 1.134946 -0.210003 23 8 0 1.876124 2.245030 0.026357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153750 0.8531766 0.6491856 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7789243891 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999253 0.035783 0.002308 -0.014396 Ang= 4.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679957184 A.U. after 15 cycles NFock= 15 Conv=0.91D-09 -V/T= 2.0095 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 0.008649472 0.007896417 0.002904214 2 6 -0.014613409 0.009191139 0.001417111 3 6 -0.004900299 -0.010585952 0.010588029 4 6 0.016388579 -0.003001089 -0.007823796 5 1 0.000519982 -0.001382272 0.000636000 6 1 -0.001388711 -0.000399715 -0.002029650 7 6 0.002348651 -0.000364345 0.001547476 8 1 -0.000116754 -0.000894479 -0.001632535 9 1 -0.001075535 0.000387570 -0.000217808 10 6 -0.001757874 0.001423478 -0.003418299 11 1 -0.000416808 -0.000327163 0.000981489 12 1 0.000565338 -0.000216175 -0.000501807 13 1 -0.001428820 0.000007493 0.001227848 14 1 0.001280283 -0.000077937 -0.000461753 15 8 -0.001067974 -0.000105113 -0.000711536 16 6 -0.010281856 0.009914878 0.002382920 17 6 0.004470120 -0.012132784 -0.006425980 18 1 -0.000015669 -0.000361618 0.001295219 19 1 0.001053128 -0.000889370 -0.001914320 20 6 0.000440042 0.002173575 -0.000378329 21 8 -0.000191614 -0.000753148 -0.000067381 22 6 0.002376579 -0.000323865 0.002137238 23 8 -0.000836850 0.000820474 0.000465647 ------------------------------------------------------------------- Cartesian Forces: Max 0.016388579 RMS 0.004698375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013708941 RMS 0.002269292 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03194 -0.00264 0.00239 0.00735 0.00806 Eigenvalues --- 0.01275 0.01408 0.01816 0.01960 0.02188 Eigenvalues --- 0.02313 0.02414 0.02670 0.02962 0.03448 Eigenvalues --- 0.03567 0.03655 0.03814 0.03940 0.04235 Eigenvalues --- 0.04258 0.04317 0.04501 0.04853 0.05897 Eigenvalues --- 0.06022 0.06839 0.06945 0.07313 0.07978 Eigenvalues --- 0.09822 0.10248 0.10495 0.11371 0.11641 Eigenvalues --- 0.11957 0.14003 0.16148 0.18285 0.20141 Eigenvalues --- 0.21186 0.22402 0.23419 0.25080 0.25158 Eigenvalues --- 0.25555 0.26627 0.28474 0.28594 0.28889 Eigenvalues --- 0.29058 0.29237 0.29381 0.29502 0.29720 Eigenvalues --- 0.29796 0.29833 0.30158 0.33778 0.35587 Eigenvalues --- 0.38325 0.75173 0.76104 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D73 D1 1 -0.57009 -0.56027 -0.15659 -0.14423 -0.13568 D85 D30 D71 D80 D79 1 0.13235 0.13040 0.12966 -0.12917 -0.12385 RFO step: Lambda0=2.302406679D-04 Lambda=-5.04672932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.07373009 RMS(Int)= 0.00289403 Iteration 2 RMS(Cart)= 0.00362701 RMS(Int)= 0.00079588 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00079586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67314 -0.01371 0.00000 -0.08103 -0.08175 2.59138 R2 2.66840 -0.01050 0.00000 -0.02632 -0.02740 2.64100 R3 2.05115 0.00093 0.00000 0.00403 0.00403 2.05517 R4 2.86336 -0.00094 0.00000 -0.00283 -0.00171 2.86165 R5 2.05286 0.00043 0.00000 0.00401 0.00401 2.05687 R6 4.31073 -0.00188 0.00000 0.20616 0.20480 4.51553 R7 2.67142 -0.01282 0.00000 -0.04286 -0.04308 2.62834 R8 2.86023 -0.00079 0.00000 0.01486 0.01464 2.87487 R9 2.05330 0.00048 0.00000 0.00413 0.00413 2.05743 R10 4.20261 -0.00378 0.00000 -0.09750 -0.09628 4.10633 R11 2.05087 0.00018 0.00000 0.00221 0.00221 2.05308 R12 2.06919 -0.00027 0.00000 -0.00236 -0.00236 2.06683 R13 2.07410 0.00024 0.00000 0.00241 0.00241 2.07651 R14 2.94164 -0.00339 0.00000 0.00289 0.00409 2.94573 R15 2.07155 -0.00041 0.00000 -0.00043 -0.00043 2.07112 R16 2.07581 0.00018 0.00000 -0.00171 -0.00171 2.07410 R17 2.65659 -0.00185 0.00000 0.01367 0.01356 2.67015 R18 2.63513 -0.00236 0.00000 -0.01311 -0.01315 2.62198 R19 2.68148 -0.01273 0.00000 -0.08215 -0.08192 2.59956 R20 2.04360 -0.00044 0.00000 -0.00196 -0.00196 2.04164 R21 2.78811 -0.00028 0.00000 -0.01419 -0.01423 2.77388 R22 2.04587 -0.00003 0.00000 0.00288 0.00288 2.04875 R23 2.80356 0.00150 0.00000 0.01587 0.01596 2.81952 R24 2.27021 0.00062 0.00000 0.00074 0.00074 2.27095 R25 2.27073 0.00126 0.00000 0.00212 0.00212 2.27285 A1 2.07608 0.00024 0.00000 0.00222 -0.00042 2.07567 A2 2.09885 -0.00110 0.00000 0.00434 0.00516 2.10401 A3 2.07421 0.00107 0.00000 0.00661 0.00701 2.08123 A4 2.06755 0.00146 0.00000 0.02714 0.02562 2.09317 A5 2.06576 0.00040 0.00000 0.00696 0.00618 2.07193 A6 1.77140 -0.00193 0.00000 -0.04095 -0.04122 1.73018 A7 2.05526 -0.00202 0.00000 -0.00516 -0.00512 2.05014 A8 1.59828 0.00267 0.00000 -0.01937 -0.01935 1.57893 A9 1.74884 -0.00041 0.00000 -0.00255 -0.00164 1.74720 A10 2.08914 -0.00040 0.00000 0.00001 -0.00096 2.08817 A11 2.08411 0.00094 0.00000 0.00298 0.00261 2.08672 A12 1.69283 -0.00118 0.00000 0.01650 0.01764 1.71048 A13 2.01944 -0.00097 0.00000 -0.00884 -0.00750 2.01194 A14 1.69142 0.00239 0.00000 -0.00812 -0.00957 1.68186 A15 1.72713 -0.00022 0.00000 0.00417 0.00412 1.73126 A16 2.05040 0.00269 0.00000 0.01974 0.01781 2.06821 A17 2.10347 -0.00185 0.00000 -0.01821 -0.01726 2.08621 A18 2.09746 -0.00087 0.00000 -0.00743 -0.00683 2.09063 A19 1.92154 0.00104 0.00000 0.02098 0.02158 1.94312 A20 1.88441 0.00059 0.00000 -0.01905 -0.01923 1.86518 A21 1.96172 -0.00230 0.00000 -0.00446 -0.00581 1.95591 A22 1.84731 -0.00055 0.00000 -0.00419 -0.00414 1.84317 A23 1.92493 0.00103 0.00000 0.01676 0.01679 1.94173 A24 1.92004 0.00029 0.00000 -0.01089 -0.01067 1.90937 A25 1.98939 -0.00232 0.00000 -0.01559 -0.01820 1.97119 A26 1.92798 0.00028 0.00000 -0.00961 -0.00915 1.91884 A27 1.85244 0.00126 0.00000 0.01934 0.02047 1.87290 A28 1.94130 0.00089 0.00000 0.00593 0.00674 1.94805 A29 1.90629 0.00026 0.00000 -0.00334 -0.00273 1.90356 A30 1.83791 -0.00019 0.00000 0.00569 0.00533 1.84323 A31 1.91439 -0.00304 0.00000 -0.00917 -0.00917 1.90522 A32 1.86426 -0.00068 0.00000 -0.04907 -0.05065 1.81361 A33 1.62690 0.00019 0.00000 -0.00470 -0.00455 1.62236 A34 1.64304 0.00000 0.00000 -0.01077 -0.00934 1.63371 A35 2.20217 0.00009 0.00000 0.00191 0.00007 2.20224 A36 1.87388 0.00121 0.00000 0.01948 0.01965 1.89353 A37 2.10587 -0.00114 0.00000 0.00946 0.00883 2.11470 A38 1.85803 0.00035 0.00000 0.03752 0.03597 1.89400 A39 1.57441 0.00013 0.00000 -0.04372 -0.04245 1.53196 A40 1.78078 -0.00041 0.00000 0.05056 0.04959 1.83037 A41 2.21483 0.00007 0.00000 -0.01753 -0.01824 2.19659 A42 1.86336 0.00043 0.00000 0.00720 0.00675 1.87011 A43 2.07102 -0.00059 0.00000 -0.01014 -0.00987 2.06115 A44 1.87500 0.00079 0.00000 -0.00796 -0.00808 1.86692 A45 2.11972 -0.00048 0.00000 -0.00344 -0.00341 2.11630 A46 2.28847 -0.00031 0.00000 0.01143 0.01146 2.29992 A47 1.88392 0.00059 0.00000 -0.00799 -0.00796 1.87596 A48 2.12711 -0.00035 0.00000 0.00992 0.00971 2.13682 A49 2.27216 -0.00024 0.00000 -0.00194 -0.00213 2.27003 D1 -0.67087 -0.00033 0.00000 0.09689 0.09681 -0.57406 D2 2.93393 0.00055 0.00000 0.03187 0.03081 2.96474 D3 1.04253 0.00211 0.00000 0.05825 0.05644 1.09897 D4 2.75118 -0.00136 0.00000 0.04283 0.04323 2.79441 D5 0.07280 -0.00049 0.00000 -0.02219 -0.02277 0.05003 D6 -1.81860 0.00107 0.00000 0.00418 0.00285 -1.81574 D7 0.04589 -0.00159 0.00000 -0.14098 -0.14165 -0.09576 D8 -2.82774 -0.00134 0.00000 -0.11571 -0.11599 -2.94373 D9 2.91101 -0.00091 0.00000 -0.08804 -0.08906 2.82196 D10 0.03738 -0.00067 0.00000 -0.06277 -0.06339 -0.02601 D11 2.78392 0.00043 0.00000 0.06481 0.06434 2.84826 D12 -1.49032 0.00066 0.00000 0.06035 0.05985 -1.43047 D13 0.63054 -0.00003 0.00000 0.03088 0.03039 0.66093 D14 -0.81810 0.00019 0.00000 0.13259 0.13240 -0.68570 D15 1.19084 0.00042 0.00000 0.12813 0.12792 1.31876 D16 -2.97148 -0.00027 0.00000 0.09865 0.09845 -2.87303 D17 0.96906 0.00090 0.00000 0.11839 0.11945 1.08851 D18 2.97801 0.00112 0.00000 0.11393 0.11496 3.09297 D19 -1.18432 0.00043 0.00000 0.08445 0.08550 -1.09882 D20 -0.76809 -0.00080 0.00000 0.04908 0.04801 -0.72008 D21 -3.02633 -0.00077 0.00000 0.06479 0.06448 -2.96184 D22 1.14376 0.00036 0.00000 0.05699 0.05706 1.20082 D23 1.31721 0.00109 0.00000 0.06624 0.06483 1.38203 D24 -0.94103 0.00113 0.00000 0.08195 0.08130 -0.85973 D25 -3.05413 0.00225 0.00000 0.07414 0.07388 -2.98025 D26 -2.89642 -0.00044 0.00000 0.05637 0.05528 -2.84114 D27 1.12853 -0.00040 0.00000 0.07208 0.07175 1.20028 D28 -0.98457 0.00072 0.00000 0.06427 0.06433 -0.92024 D29 0.58090 0.00239 0.00000 0.05513 0.05462 0.63552 D30 -2.82769 0.00199 0.00000 0.02820 0.02723 -2.80046 D31 -3.02365 0.00111 0.00000 0.03877 0.03880 -2.98485 D32 -0.14906 0.00071 0.00000 0.01184 0.01141 -0.13764 D33 -1.20099 0.00039 0.00000 0.05463 0.05537 -1.14561 D34 1.67361 -0.00001 0.00000 0.02769 0.02798 1.70160 D35 -0.56073 -0.00028 0.00000 0.08028 0.08046 -0.48026 D36 -2.76138 0.00011 0.00000 0.09246 0.09273 -2.66865 D37 1.53812 -0.00048 0.00000 0.08008 0.08000 1.61812 D38 3.02732 0.00047 0.00000 0.09313 0.09312 3.12045 D39 0.82667 0.00085 0.00000 0.10531 0.10539 0.93206 D40 -1.15702 0.00027 0.00000 0.09293 0.09266 -1.06436 D41 1.22196 -0.00031 0.00000 0.09477 0.09516 1.31712 D42 -0.97869 0.00008 0.00000 0.10694 0.10742 -0.87127 D43 -2.96238 -0.00051 0.00000 0.09456 0.09469 -2.86769 D44 1.19703 -0.00210 0.00000 0.05181 0.05348 1.25052 D45 -2.83748 -0.00189 0.00000 0.02542 0.02559 -2.81189 D46 -0.75325 -0.00252 0.00000 0.01048 0.00975 -0.74350 D47 -0.91789 -0.00195 0.00000 0.04999 0.05282 -0.86508 D48 1.33078 -0.00174 0.00000 0.02361 0.02492 1.35570 D49 -2.86818 -0.00237 0.00000 0.00867 0.00908 -2.85909 D50 -2.96829 -0.00148 0.00000 0.06019 0.06199 -2.90630 D51 -0.71961 -0.00127 0.00000 0.03381 0.03409 -0.68552 D52 1.36461 -0.00190 0.00000 0.01886 0.01826 1.38287 D53 -0.03532 0.00050 0.00000 -0.09866 -0.09792 -0.13324 D54 2.15832 -0.00023 0.00000 -0.11921 -0.11905 2.03928 D55 -2.10367 0.00020 0.00000 -0.11088 -0.11030 -2.21397 D56 -2.18680 0.00003 0.00000 -0.13499 -0.13454 -2.32134 D57 0.00684 -0.00069 0.00000 -0.15555 -0.15566 -0.14882 D58 2.02803 -0.00026 0.00000 -0.14722 -0.14692 1.88111 D59 2.06508 -0.00008 0.00000 -0.13331 -0.13295 1.93213 D60 -2.02446 -0.00081 0.00000 -0.15386 -0.15407 -2.17853 D61 -0.00327 -0.00038 0.00000 -0.14553 -0.14533 -0.14860 D62 -0.16313 -0.00002 0.00000 0.00634 0.00631 -0.15682 D63 2.98047 0.00034 0.00000 -0.00427 -0.00400 2.97647 D64 0.11945 0.00053 0.00000 0.01101 0.01073 0.13018 D65 -3.02219 -0.00009 0.00000 -0.01576 -0.01617 -3.03836 D66 -0.21795 0.00098 0.00000 -0.07252 -0.07186 -0.28982 D67 -2.01724 0.00048 0.00000 -0.03711 -0.03610 -2.05335 D68 1.67433 0.00084 0.00000 0.00281 0.00364 1.67796 D69 1.65077 0.00070 0.00000 -0.11993 -0.12028 1.53049 D70 -0.14852 0.00021 0.00000 -0.08452 -0.08452 -0.23304 D71 -2.74014 0.00057 0.00000 -0.04461 -0.04478 -2.78492 D72 -1.96314 0.00079 0.00000 -0.04944 -0.04919 -2.01233 D73 2.52075 0.00029 0.00000 -0.01403 -0.01343 2.50732 D74 -0.07086 0.00065 0.00000 0.02589 0.02631 -0.04455 D75 -1.75980 0.00042 0.00000 0.03275 0.03379 -1.72601 D76 1.37952 0.00001 0.00000 0.04473 0.04559 1.42510 D77 0.14360 -0.00007 0.00000 -0.01969 -0.02013 0.12347 D78 -3.00027 -0.00048 0.00000 -0.00771 -0.00833 -3.00860 D79 2.84411 0.00035 0.00000 0.04346 0.04366 2.88778 D80 -0.29975 -0.00005 0.00000 0.05545 0.05545 -0.24430 D81 1.91970 -0.00048 0.00000 0.03983 0.03965 1.95936 D82 -1.22184 0.00021 0.00000 0.06958 0.06932 -1.15252 D83 -0.02657 -0.00085 0.00000 -0.02460 -0.02477 -0.05135 D84 3.11507 -0.00016 0.00000 0.00516 0.00489 3.11997 D85 -2.67169 -0.00073 0.00000 0.01481 0.01504 -2.65665 D86 0.46996 -0.00004 0.00000 0.04456 0.04470 0.51466 Item Value Threshold Converged? Maximum Force 0.013709 0.000015 NO RMS Force 0.002269 0.000010 NO Maximum Displacement 0.290447 0.000060 NO RMS Displacement 0.074230 0.000040 NO Predicted change in Energy=-3.399240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077613 1.178623 0.667956 2 6 0 0.217365 0.871447 0.337593 3 6 0 -0.539749 3.491297 0.344069 4 6 0 -1.490051 2.512948 0.616553 5 1 0 -1.710861 0.445417 1.162093 6 1 0 -2.446377 2.794858 1.048207 7 6 0 0.940414 1.681719 -0.717782 8 1 0 2.021888 1.526707 -0.666763 9 1 0 0.630366 1.283104 -1.693708 10 6 0 0.582476 3.196884 -0.639971 11 1 0 1.460369 3.807268 -0.399298 12 1 0 0.247915 3.537461 -1.628268 13 1 0 -0.806783 4.542062 0.443844 14 1 0 0.583320 -0.134145 0.536544 15 8 0 -0.240808 1.821836 3.731668 16 6 0 1.345611 2.077579 2.064470 17 6 0 0.653797 3.263818 2.145604 18 1 0 2.314552 1.934259 1.608563 19 1 0 1.059437 4.250137 1.950629 20 6 0 0.867005 1.185855 3.127686 21 8 0 1.256623 0.115495 3.510691 22 6 0 -0.340887 3.118500 3.248157 23 8 0 -1.138599 3.908200 3.680144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371301 0.000000 3 C 2.396385 2.727064 0.000000 4 C 1.397559 2.384872 1.390859 0.000000 5 H 1.087550 2.139943 3.364232 2.149665 0.000000 6 H 2.151818 3.361548 2.148504 1.086443 2.464514 7 C 2.499162 1.514318 2.567681 2.894574 3.477303 8 H 3.392572 2.166657 3.382806 3.866948 4.295034 9 H 2.916431 2.113342 3.224565 3.368381 3.786643 10 C 2.922319 2.548842 1.521316 2.518331 4.009664 11 H 3.806594 3.272173 2.157059 3.378194 4.878185 12 H 3.548773 3.312578 2.124302 3.018174 4.602571 13 H 3.381759 3.812294 1.088747 2.148019 4.256260 14 H 2.121162 1.088448 3.800284 3.363387 2.447543 15 O 3.240415 3.554280 3.788442 3.426687 3.264705 16 C 2.937752 2.389518 2.917697 3.213563 3.580538 17 C 3.086950 3.030316 2.172976 2.738227 3.808187 18 H 3.600349 2.672663 3.488603 3.974163 4.315082 19 H 3.955557 3.837515 2.390454 3.361172 4.772027 20 C 3.135580 2.881927 3.878471 3.690891 3.325237 21 O 3.828843 3.423459 4.964925 4.654894 3.798779 22 C 3.311091 3.719177 2.934664 2.934725 3.657030 23 O 4.065413 4.715205 3.414942 3.384647 4.319599 6 7 8 9 10 6 H 0.000000 7 C 3.978461 0.000000 8 H 4.951235 1.093717 0.000000 9 H 4.389744 1.098843 1.746508 0.000000 10 C 3.490777 1.558814 2.205020 2.185225 0.000000 11 H 4.287530 2.211277 2.363852 2.955640 1.095987 12 H 3.869649 2.179981 2.848614 2.287505 1.097567 13 H 2.471082 3.547342 4.281027 4.153954 2.216799 14 H 4.244988 2.235668 2.505166 2.642883 3.532696 15 O 3.607252 4.605706 4.955107 5.521221 4.656155 16 C 3.990796 2.839334 2.867132 3.907258 3.024768 17 C 3.321939 3.283926 3.577518 4.320196 2.787292 18 H 4.870429 2.713654 2.329992 3.763706 3.106480 19 H 3.901658 3.705585 3.897964 4.718960 2.836908 20 C 4.229849 3.878001 3.980927 4.828177 4.280237 21 O 5.191823 4.520291 4.475296 5.370407 5.213197 22 C 3.062289 4.408486 4.841809 5.360414 3.997035 23 O 3.142755 5.349885 5.878417 6.236879 4.704409 11 12 13 14 15 11 H 0.000000 12 H 1.747343 0.000000 13 H 2.528001 2.532835 0.000000 14 H 4.144846 4.275465 4.879333 0.000000 15 O 4.888847 5.648994 4.304619 3.835865 0.000000 16 C 3.012498 4.119770 3.651425 2.794167 2.315529 17 C 2.724412 3.805486 2.581315 3.760345 2.322763 18 H 2.875639 4.161529 4.230833 2.902530 3.324166 19 H 2.424673 3.738312 2.416278 4.631226 3.280150 20 C 4.434354 5.341574 4.611800 2.921796 1.412981 21 O 5.381330 6.255896 5.766948 3.059609 2.280949 22 C 4.125876 4.929679 3.179271 4.334363 1.387492 23 O 4.838044 5.499009 3.314442 5.402572 2.271916 16 17 18 19 20 16 C 0.000000 17 C 1.375628 0.000000 18 H 1.080389 2.194140 0.000000 19 H 2.194280 1.084152 2.656241 0.000000 20 C 1.467876 2.308218 2.227831 3.288208 0.000000 21 O 2.439108 3.484078 2.836407 4.423566 1.201734 22 C 2.308442 1.492024 3.337971 2.219254 2.282243 23 O 3.483228 2.445961 4.484657 2.817713 3.426196 21 22 23 21 O 0.000000 22 C 3.411598 0.000000 23 O 4.488921 1.202741 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 -0.898558 -0.315770 1.584603 2 6 0 -1.215557 -1.275193 0.657519 3 6 0 -1.423723 1.348048 -0.058130 4 6 0 -1.058791 1.030630 1.245925 5 1 0 -0.337057 -0.575470 2.479051 6 1 0 -0.642379 1.798528 1.891906 7 6 0 -2.343754 -1.034412 -0.323478 8 1 0 -2.291411 -1.727462 -1.167966 9 1 0 -3.278845 -1.276750 0.200290 10 6 0 -2.391214 0.445936 -0.809500 11 1 0 -2.212806 0.522641 -1.888145 12 1 0 -3.401225 0.844059 -0.648162 13 1 0 -1.410790 2.387551 -0.381604 14 1 0 -0.935774 -2.307948 0.857161 15 8 0 2.090149 -0.000796 0.372699 16 6 0 0.390222 -0.723226 -1.023732 17 6 0 0.377646 0.652004 -1.054331 18 1 0 -0.062275 -1.381500 -1.751167 19 1 0 0.095138 1.265768 -1.902191 20 6 0 1.530519 -1.160366 -0.209304 21 8 0 1.998932 -2.248229 -0.006055 22 6 0 1.499232 1.121577 -0.189644 23 8 0 1.871082 2.238425 0.057264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238202 0.8447754 0.6468955 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6453441047 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014025 0.004601 -0.001329 Ang= 1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680340020 A.U. after 15 cycles NFock= 15 Conv=0.96D-09 -V/T= 2.0090 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 -0.008753510 -0.004278738 0.002291183 2 6 0.012223719 -0.006658881 -0.003982876 3 6 0.002038703 0.001242061 -0.003811277 4 6 -0.004964523 0.005923731 0.002490708 5 1 0.000487791 -0.000171346 -0.000556682 6 1 -0.000219292 0.000457837 -0.000191643 7 6 -0.002005078 0.001410435 0.000292446 8 1 0.000185098 -0.000229438 0.000650821 9 1 -0.000293735 0.000385708 0.000012525 10 6 -0.000615607 0.000033144 0.000008352 11 1 0.000506366 -0.000418346 0.000059958 12 1 -0.000214344 0.000387800 0.000404600 13 1 -0.001549972 -0.001254922 0.000425568 14 1 0.001420454 0.001054835 -0.000550410 15 8 -0.000039618 -0.000632981 0.001157715 16 6 0.006995126 -0.010515423 0.000599772 17 6 -0.002515727 0.016971092 0.003260002 18 1 0.000390063 -0.001971182 0.000471860 19 1 -0.000072463 -0.000727931 -0.001530017 20 6 -0.002043218 -0.001352697 0.000424490 21 8 -0.000466272 0.000762558 -0.000696744 22 6 -0.002401917 0.000189908 -0.001661489 23 8 0.001907957 -0.000607225 0.000431140 ------------------------------------------------------------------- Cartesian Forces: Max 0.016971092 RMS 0.003624390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012135315 RMS 0.001636530 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03243 -0.00211 0.00304 0.00640 0.00802 Eigenvalues --- 0.01278 0.01452 0.01821 0.01966 0.02261 Eigenvalues --- 0.02315 0.02514 0.02676 0.02948 0.03459 Eigenvalues --- 0.03570 0.03640 0.03818 0.03934 0.04236 Eigenvalues --- 0.04260 0.04317 0.04502 0.04837 0.05903 Eigenvalues --- 0.06000 0.06829 0.06937 0.07310 0.07969 Eigenvalues --- 0.09792 0.10221 0.10498 0.11400 0.11635 Eigenvalues --- 0.11958 0.13956 0.16328 0.18198 0.20222 Eigenvalues --- 0.21196 0.22551 0.23337 0.25087 0.25177 Eigenvalues --- 0.25575 0.26659 0.28474 0.28588 0.28892 Eigenvalues --- 0.29058 0.29227 0.29382 0.29501 0.29722 Eigenvalues --- 0.29798 0.29887 0.30161 0.33773 0.36559 Eigenvalues --- 0.38296 0.75173 0.76107 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D73 D1 1 -0.56842 -0.56232 -0.15749 -0.14273 -0.14122 D71 D80 D85 D30 D79 1 0.13337 -0.13268 0.13009 0.12965 -0.12647 RFO step: Lambda0=2.172435340D-05 Lambda=-4.31979243D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07369288 RMS(Int)= 0.00320390 Iteration 2 RMS(Cart)= 0.00388291 RMS(Int)= 0.00096665 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00096662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59138 0.01067 0.00000 0.06659 0.06564 2.65702 R2 2.64100 0.00689 0.00000 0.02807 0.02687 2.66787 R3 2.05517 -0.00042 0.00000 -0.00349 -0.00349 2.05168 R4 2.86165 -0.00039 0.00000 -0.00617 -0.00580 2.85585 R5 2.05687 -0.00060 0.00000 -0.00553 -0.00553 2.05134 R6 4.51553 0.00076 0.00000 -0.03181 -0.03271 4.48282 R7 2.62834 0.00278 0.00000 0.00978 0.00965 2.63799 R8 2.87487 0.00056 0.00000 -0.00758 -0.00732 2.86755 R9 2.05743 -0.00079 0.00000 -0.00237 -0.00237 2.05506 R10 4.10633 0.00199 0.00000 -0.00248 -0.00140 4.10493 R11 2.05308 0.00024 0.00000 0.00203 0.00203 2.05511 R12 2.06683 0.00025 0.00000 0.00169 0.00169 2.06852 R13 2.07651 -0.00007 0.00000 0.00095 0.00095 2.07746 R14 2.94573 0.00191 0.00000 -0.00589 -0.00497 2.94076 R15 2.07112 0.00018 0.00000 0.00075 0.00075 2.07186 R16 2.07410 -0.00018 0.00000 -0.00199 -0.00199 2.07211 R17 2.67015 0.00152 0.00000 -0.00906 -0.00862 2.66153 R18 2.62198 0.00240 0.00000 0.01072 0.01136 2.63334 R19 2.59956 0.01214 0.00000 0.08180 0.08157 2.68113 R20 2.04164 0.00041 0.00000 0.00053 0.00053 2.04217 R21 2.77388 0.00062 0.00000 0.00340 0.00302 2.77691 R22 2.04875 -0.00041 0.00000 -0.00552 -0.00552 2.04323 R23 2.81952 -0.00033 0.00000 -0.00412 -0.00414 2.81538 R24 2.27095 -0.00105 0.00000 -0.00039 -0.00039 2.27056 R25 2.27285 -0.00151 0.00000 -0.00300 -0.00300 2.26985 A1 2.07567 -0.00069 0.00000 -0.01676 -0.01778 2.05789 A2 2.10401 -0.00023 0.00000 -0.00248 -0.00215 2.10186 A3 2.08123 0.00090 0.00000 0.02418 0.02458 2.10580 A4 2.09317 -0.00169 0.00000 -0.03570 -0.03564 2.05754 A5 2.07193 0.00043 0.00000 0.02504 0.02367 2.09560 A6 1.73018 0.00049 0.00000 -0.03268 -0.03172 1.69847 A7 2.05014 0.00136 0.00000 0.01062 0.01233 2.06247 A8 1.57893 -0.00050 0.00000 0.06382 0.06158 1.64051 A9 1.74720 -0.00031 0.00000 -0.03214 -0.03104 1.71616 A10 2.08817 0.00029 0.00000 0.02735 0.02658 2.11475 A11 2.08672 -0.00150 0.00000 -0.04594 -0.04670 2.04003 A12 1.71048 0.00136 0.00000 0.01817 0.01975 1.73023 A13 2.01194 0.00115 0.00000 0.01654 0.01814 2.03009 A14 1.68186 -0.00107 0.00000 -0.02014 -0.02213 1.65973 A15 1.73126 -0.00018 0.00000 0.00693 0.00773 1.73899 A16 2.06821 -0.00074 0.00000 -0.00062 -0.00096 2.06726 A17 2.08621 0.00086 0.00000 0.01192 0.01171 2.09792 A18 2.09063 0.00004 0.00000 -0.00011 -0.00034 2.09029 A19 1.94312 -0.00098 0.00000 0.00064 0.00220 1.94533 A20 1.86518 -0.00002 0.00000 -0.01645 -0.01531 1.84987 A21 1.95591 0.00128 0.00000 0.01436 0.00967 1.96558 A22 1.84317 0.00043 0.00000 0.00947 0.00882 1.85199 A23 1.94173 0.00006 0.00000 0.00822 0.00918 1.95091 A24 1.90937 -0.00084 0.00000 -0.01826 -0.01655 1.89282 A25 1.97119 0.00172 0.00000 -0.01093 -0.01494 1.95625 A26 1.91884 -0.00007 0.00000 0.00239 0.00335 1.92219 A27 1.87290 -0.00103 0.00000 0.01340 0.01474 1.88764 A28 1.94805 -0.00101 0.00000 -0.01179 -0.01108 1.93696 A29 1.90356 -0.00004 0.00000 0.01060 0.01226 1.91582 A30 1.84323 0.00032 0.00000 -0.00182 -0.00243 1.84080 A31 1.90522 0.00204 0.00000 0.00803 0.00833 1.91356 A32 1.81361 0.00034 0.00000 0.04512 0.04361 1.85722 A33 1.62236 -0.00100 0.00000 -0.04336 -0.04339 1.57897 A34 1.63371 0.00048 0.00000 -0.01464 -0.01339 1.62032 A35 2.20224 0.00034 0.00000 0.01778 0.01746 2.21970 A36 1.89353 -0.00096 0.00000 -0.00741 -0.00674 1.88679 A37 2.11470 0.00078 0.00000 -0.00439 -0.00480 2.10990 A38 1.89400 -0.00070 0.00000 -0.04150 -0.04301 1.85099 A39 1.53196 0.00051 0.00000 0.04421 0.04494 1.57690 A40 1.83037 0.00023 0.00000 -0.02020 -0.02109 1.80928 A41 2.19659 0.00012 0.00000 -0.00232 -0.00285 2.19373 A42 1.87011 -0.00124 0.00000 -0.01750 -0.01761 1.85250 A43 2.06115 0.00122 0.00000 0.03033 0.03078 2.09193 A44 1.86692 -0.00006 0.00000 0.00735 0.00660 1.87352 A45 2.11630 0.00020 0.00000 0.00203 0.00239 2.11869 A46 2.29992 -0.00015 0.00000 -0.00931 -0.00895 2.29098 A47 1.87596 0.00031 0.00000 0.01076 0.01047 1.88643 A48 2.13682 -0.00026 0.00000 -0.00792 -0.00780 2.12902 A49 2.27003 -0.00004 0.00000 -0.00255 -0.00244 2.26759 D1 -0.57406 0.00037 0.00000 -0.02292 -0.02212 -0.59618 D2 2.96474 -0.00021 0.00000 -0.02540 -0.02587 2.93887 D3 1.09897 -0.00029 0.00000 0.02473 0.02358 1.12255 D4 2.79441 0.00037 0.00000 -0.05085 -0.04968 2.74474 D5 0.05003 -0.00021 0.00000 -0.05333 -0.05343 -0.00340 D6 -1.81574 -0.00029 0.00000 -0.00320 -0.00398 -1.81972 D7 -0.09576 0.00067 0.00000 -0.01363 -0.01328 -0.10904 D8 -2.94373 0.00005 0.00000 -0.05559 -0.05560 -2.99933 D9 2.82196 0.00052 0.00000 0.01051 0.01081 2.83276 D10 -0.02601 -0.00010 0.00000 -0.03146 -0.03152 -0.05753 D11 2.84826 -0.00014 0.00000 0.14306 0.14207 2.99032 D12 -1.43047 -0.00015 0.00000 0.14528 0.14495 -1.28552 D13 0.66093 -0.00045 0.00000 0.12070 0.12051 0.78144 D14 -0.68570 0.00024 0.00000 0.14890 0.14855 -0.53714 D15 1.31876 0.00023 0.00000 0.15111 0.15144 1.47020 D16 -2.87303 -0.00007 0.00000 0.12653 0.12700 -2.74603 D17 1.08851 -0.00022 0.00000 0.14769 0.14865 1.23716 D18 3.09297 -0.00022 0.00000 0.14990 0.15153 -3.03868 D19 -1.09882 -0.00053 0.00000 0.12532 0.12710 -0.97172 D20 -0.72008 -0.00060 0.00000 -0.07299 -0.07403 -0.79411 D21 -2.96184 -0.00069 0.00000 -0.08826 -0.08772 -3.04956 D22 1.20082 -0.00141 0.00000 -0.07781 -0.07833 1.12250 D23 1.38203 -0.00237 0.00000 -0.10053 -0.10275 1.27928 D24 -0.85973 -0.00246 0.00000 -0.11579 -0.11645 -0.97617 D25 -2.98025 -0.00318 0.00000 -0.10534 -0.10705 -3.08730 D26 -2.84114 -0.00112 0.00000 -0.07986 -0.08158 -2.92272 D27 1.20028 -0.00120 0.00000 -0.09512 -0.09527 1.10501 D28 -0.92024 -0.00193 0.00000 -0.08468 -0.08588 -1.00612 D29 0.63552 -0.00085 0.00000 -0.02304 -0.02358 0.61194 D30 -2.80046 -0.00008 0.00000 0.02111 0.02064 -2.77982 D31 -2.98485 -0.00068 0.00000 -0.02339 -0.02367 -3.00852 D32 -0.13764 0.00009 0.00000 0.02076 0.02055 -0.11710 D33 -1.14561 -0.00049 0.00000 -0.01763 -0.01704 -1.16265 D34 1.70160 0.00028 0.00000 0.02652 0.02718 1.72877 D35 -0.48026 -0.00054 0.00000 0.11016 0.10921 -0.37106 D36 -2.66865 -0.00044 0.00000 0.13199 0.13207 -2.53658 D37 1.61812 -0.00023 0.00000 0.12571 0.12515 1.74327 D38 3.12045 -0.00001 0.00000 0.12724 0.12638 -3.03636 D39 0.93206 0.00009 0.00000 0.14907 0.14925 1.08131 D40 -1.06436 0.00030 0.00000 0.14278 0.14233 -0.92203 D41 1.31712 0.00048 0.00000 0.12597 0.12520 1.44232 D42 -0.87127 0.00058 0.00000 0.14781 0.14807 -0.72320 D43 -2.86769 0.00079 0.00000 0.14152 0.14114 -2.72655 D44 1.25052 0.00023 0.00000 -0.05228 -0.05050 1.20002 D45 -2.81189 0.00042 0.00000 -0.04601 -0.04585 -2.85775 D46 -0.74350 0.00185 0.00000 -0.00408 -0.00377 -0.74727 D47 -0.86508 -0.00012 0.00000 -0.07976 -0.07684 -0.94192 D48 1.35570 0.00007 0.00000 -0.07350 -0.07220 1.28350 D49 -2.85909 0.00151 0.00000 -0.03156 -0.03012 -2.88921 D50 -2.90630 -0.00101 0.00000 -0.09350 -0.09184 -2.99814 D51 -0.68552 -0.00083 0.00000 -0.08724 -0.08720 -0.77271 D52 1.38287 0.00061 0.00000 -0.04530 -0.04512 1.33776 D53 -0.13324 -0.00046 0.00000 -0.15770 -0.15729 -0.29053 D54 2.03928 -0.00001 0.00000 -0.17222 -0.17255 1.86672 D55 -2.21397 -0.00023 0.00000 -0.17481 -0.17456 -2.38853 D56 -2.32134 -0.00019 0.00000 -0.17587 -0.17509 -2.49642 D57 -0.14882 0.00025 0.00000 -0.19039 -0.19035 -0.33917 D58 1.88111 0.00003 0.00000 -0.19298 -0.19235 1.68876 D59 1.93213 -0.00024 0.00000 -0.18115 -0.18106 1.75107 D60 -2.17853 0.00020 0.00000 -0.19567 -0.19632 -2.37486 D61 -0.14860 -0.00002 0.00000 -0.19826 -0.19833 -0.34693 D62 -0.15682 0.00035 0.00000 0.00669 0.00711 -0.14971 D63 2.97647 0.00006 0.00000 0.01429 0.01467 2.99114 D64 0.13018 -0.00027 0.00000 0.00492 0.00510 0.13528 D65 -3.03836 0.00015 0.00000 0.01507 0.01506 -3.02330 D66 -0.28982 0.00126 0.00000 0.07023 0.07046 -0.21936 D67 -2.05335 0.00108 0.00000 0.04605 0.04699 -2.00636 D68 1.67796 0.00058 0.00000 0.01852 0.01953 1.69749 D69 1.53049 0.00036 0.00000 0.05795 0.05722 1.58771 D70 -0.23304 0.00019 0.00000 0.03378 0.03375 -0.19929 D71 -2.78492 -0.00032 0.00000 0.00625 0.00629 -2.77863 D72 -2.01233 0.00089 0.00000 0.07155 0.07101 -1.94132 D73 2.50732 0.00072 0.00000 0.04738 0.04754 2.55486 D74 -0.04455 0.00022 0.00000 0.01985 0.02008 -0.02448 D75 -1.72601 -0.00091 0.00000 -0.05905 -0.05835 -1.78436 D76 1.42510 -0.00059 0.00000 -0.06785 -0.06703 1.35807 D77 0.12347 -0.00053 0.00000 -0.01747 -0.01784 0.10564 D78 -3.00860 -0.00021 0.00000 -0.02628 -0.02651 -3.03511 D79 2.88778 -0.00013 0.00000 0.00143 0.00106 2.88883 D80 -0.24430 0.00020 0.00000 -0.00737 -0.00762 -0.25192 D81 1.95936 -0.00109 0.00000 -0.07886 -0.07935 1.88001 D82 -1.15252 -0.00154 0.00000 -0.08997 -0.09028 -1.24280 D83 -0.05135 0.00015 0.00000 -0.01467 -0.01483 -0.06617 D84 3.11997 -0.00031 0.00000 -0.02578 -0.02576 3.09421 D85 -2.65665 0.00004 0.00000 -0.02851 -0.02840 -2.68505 D86 0.51466 -0.00042 0.00000 -0.03962 -0.03933 0.47533 Item Value Threshold Converged? Maximum Force 0.012135 0.000015 NO RMS Force 0.001637 0.000010 NO Maximum Displacement 0.367762 0.000060 NO RMS Displacement 0.073274 0.000040 NO Predicted change in Energy=-3.822807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036903 1.123441 0.698631 2 6 0 0.293430 0.852087 0.333238 3 6 0 -0.543515 3.459131 0.351651 4 6 0 -1.478386 2.463094 0.639139 5 1 0 -1.638867 0.363418 1.187261 6 1 0 -2.453110 2.736059 1.036749 7 6 0 0.908846 1.686746 -0.766073 8 1 0 1.982278 1.494815 -0.861375 9 1 0 0.452139 1.337617 -1.703133 10 6 0 0.605692 3.204706 -0.606067 11 1 0 1.498088 3.750803 -0.278250 12 1 0 0.340827 3.634606 -1.579398 13 1 0 -0.880665 4.489493 0.437219 14 1 0 0.727045 -0.120995 0.541682 15 8 0 -0.291934 1.877777 3.710169 16 6 0 1.340616 2.075206 2.075292 17 6 0 0.669193 3.322914 2.148703 18 1 0 2.310789 1.880218 1.641025 19 1 0 1.106666 4.288235 1.934626 20 6 0 0.791636 1.199073 3.119502 21 8 0 1.118642 0.102773 3.486741 22 6 0 -0.334659 3.189383 3.241432 23 8 0 -1.098433 4.000732 3.689915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406034 0.000000 3 C 2.412317 2.738155 0.000000 4 C 1.411777 2.414176 1.395967 0.000000 5 H 1.085704 2.168392 3.388433 2.175967 0.000000 6 H 2.172672 3.404080 2.153775 1.087517 2.512981 7 C 2.499722 1.511250 2.549512 2.876840 3.472398 8 H 3.418624 2.166196 3.421929 3.894264 4.311572 9 H 2.834006 2.099461 3.116775 3.237261 3.698073 10 C 2.954999 2.552374 1.517443 2.538485 4.040666 11 H 3.779353 3.198073 2.156383 3.370340 4.843819 12 H 3.659714 3.376808 2.131150 3.099012 4.719561 13 H 3.379800 3.823615 1.087491 2.122342 4.261681 14 H 2.164432 1.085523 3.803648 3.398666 2.499793 15 O 3.192704 3.577478 3.720701 3.343873 3.236136 16 C 2.907516 2.372207 2.904503 3.187438 3.549103 17 C 3.138654 3.089028 2.172237 2.762276 3.874290 18 H 3.559194 2.614785 3.507493 3.962495 4.255158 19 H 4.017274 3.877229 2.432348 3.419344 4.847751 20 C 3.034780 2.851644 3.814642 3.592067 3.215465 21 O 3.669019 3.344702 4.884332 4.519348 3.599917 22 C 3.350686 3.783522 2.909849 2.933860 3.729163 23 O 4.150947 4.808173 3.427138 3.437431 4.448078 6 7 8 9 10 6 H 0.000000 7 C 3.956511 0.000000 8 H 4.981589 1.094612 0.000000 9 H 4.231202 1.099343 1.753452 0.000000 10 C 3.503534 1.556183 2.209954 2.170980 0.000000 11 H 4.286128 2.201252 2.379907 2.991282 1.096383 12 H 3.931628 2.185933 2.790811 2.303011 1.096512 13 H 2.430340 3.536333 4.341760 4.036310 2.224496 14 H 4.303631 2.238571 2.480931 2.691155 3.520275 15 O 3.543234 4.638438 5.120323 5.490834 4.603951 16 C 3.988440 2.900117 3.061469 3.950940 3.000928 17 C 3.365949 3.351178 3.758551 4.338797 2.758036 18 H 4.877740 2.792311 2.553128 3.864246 3.116255 19 H 3.985905 3.755083 4.048149 4.729465 2.807157 20 C 4.150730 3.917813 4.165630 4.836555 4.235210 21 O 5.068932 4.543062 4.646478 5.376232 5.161026 22 C 3.090949 4.456941 5.007273 5.338241 3.960776 23 O 3.236330 5.407359 6.040251 6.211395 4.689687 11 12 13 14 15 11 H 0.000000 12 H 1.745204 0.000000 13 H 2.591529 2.507911 0.000000 14 H 4.032073 4.330437 4.883875 0.000000 15 O 4.756037 5.609487 4.228459 3.882359 0.000000 16 C 2.893369 4.097324 3.666899 2.748040 2.318840 17 C 2.600050 3.755490 2.586917 3.800838 2.334601 18 H 2.800570 4.162902 4.294513 2.778787 3.324985 19 H 2.310598 3.655420 2.496440 4.639581 3.304382 20 C 4.307566 5.311752 4.562685 2.896879 1.408420 21 O 5.256165 6.224517 5.704395 2.979395 2.278219 22 C 4.007782 4.888241 3.138792 4.401644 1.393503 23 O 4.748760 5.474593 3.296413 5.498397 2.271077 16 17 18 19 20 16 C 0.000000 17 C 1.418793 0.000000 18 H 1.080668 2.243645 0.000000 19 H 2.229802 1.081229 2.708257 0.000000 20 C 1.469477 2.338406 2.226585 3.323567 0.000000 21 O 2.435561 3.515915 2.826163 4.464001 1.201529 22 C 2.325472 1.489834 3.357620 2.234420 2.290140 23 O 3.501945 2.441162 4.507474 2.833048 3.427393 21 22 23 21 O 0.000000 22 C 3.420442 0.000000 23 O 4.488963 1.201155 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 -0.876329 -0.436603 1.556368 2 6 0 -1.295976 -1.300653 0.529604 3 6 0 -1.327697 1.395610 0.053525 4 6 0 -0.960909 0.953661 1.325873 5 1 0 -0.333054 -0.823639 2.412995 6 1 0 -0.526354 1.653370 2.035987 7 6 0 -2.452093 -0.858882 -0.337638 8 1 0 -2.592464 -1.530553 -1.190475 9 1 0 -3.353277 -0.962024 0.283476 10 6 0 -2.330448 0.626262 -0.786254 11 1 0 -2.065337 0.695190 -1.847866 12 1 0 -3.304179 1.122135 -0.695162 13 1 0 -1.261773 2.464847 -0.133625 14 1 0 -1.075063 -2.361878 0.587561 15 8 0 2.067635 -0.092807 0.369676 16 6 0 0.349857 -0.693781 -1.067365 17 6 0 0.412258 0.723619 -1.059847 18 1 0 -0.123778 -1.322710 -1.807609 19 1 0 0.143869 1.371235 -1.883023 20 6 0 1.449199 -1.203695 -0.236222 21 8 0 1.838061 -2.322809 -0.036117 22 6 0 1.556229 1.083143 -0.175721 23 8 0 2.012662 2.160857 0.094418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194228 0.8494616 0.6492236 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0036028215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.92D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 -0.025275 -0.002564 0.026815 Ang= -4.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680332545 A.U. after 15 cycles NFock= 15 Conv=0.72D-09 -V/T= 2.0094 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 0.010740109 0.004564848 -0.005521889 2 6 -0.012532021 0.007587977 0.007375216 3 6 -0.001430113 0.003555708 0.002903364 4 6 0.000732016 -0.012391931 -0.001816974 5 1 -0.000444116 0.000458975 0.000787776 6 1 0.001156553 -0.000496548 0.000601249 7 6 -0.001407621 0.001457605 -0.001889499 8 1 0.000091445 0.001268174 0.000915918 9 1 0.001202892 -0.000380645 -0.000472717 10 6 0.001456083 -0.001919490 0.000195179 11 1 -0.000325475 0.000279520 -0.000490596 12 1 -0.000697958 -0.001085672 -0.000688265 13 1 0.001661115 0.001155411 0.000018112 14 1 -0.000863430 -0.001184462 -0.000642470 15 8 -0.000444681 0.001031910 -0.000582508 16 6 -0.007867014 0.012396918 -0.000112033 17 6 0.007162727 -0.019806501 -0.001247594 18 1 0.000906850 0.000496247 0.001154094 19 1 -0.000194497 0.000914556 -0.000622975 20 6 -0.000044086 0.002441511 -0.000734600 21 8 -0.000049788 -0.001197708 0.000564327 22 6 0.001786087 -0.000031083 -0.000457585 23 8 -0.000595076 0.000884681 0.000764470 ------------------------------------------------------------------- Cartesian Forces: Max 0.019806501 RMS 0.004383087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014332687 RMS 0.001912019 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03241 0.00036 0.00167 0.00692 0.00801 Eigenvalues --- 0.01284 0.01462 0.01833 0.01989 0.02255 Eigenvalues --- 0.02317 0.02553 0.02684 0.02947 0.03465 Eigenvalues --- 0.03577 0.03646 0.03824 0.03932 0.04234 Eigenvalues --- 0.04252 0.04344 0.04505 0.04846 0.05925 Eigenvalues --- 0.06030 0.06834 0.06940 0.07309 0.07966 Eigenvalues --- 0.09789 0.10213 0.10498 0.11408 0.11656 Eigenvalues --- 0.11964 0.13946 0.16400 0.18054 0.20256 Eigenvalues --- 0.21199 0.22602 0.23139 0.25080 0.25152 Eigenvalues --- 0.25553 0.26671 0.28473 0.28571 0.28893 Eigenvalues --- 0.29056 0.29214 0.29380 0.29500 0.29720 Eigenvalues --- 0.29797 0.29898 0.30161 0.33900 0.37307 Eigenvalues --- 0.38298 0.75173 0.76108 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D73 D1 1 0.57069 0.56125 0.15527 0.14306 0.13978 D71 D80 D85 D30 D79 1 -0.13466 0.13251 -0.13220 -0.13002 0.12615 RFO step: Lambda0=8.576233096D-06 Lambda=-3.92884714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06242173 RMS(Int)= 0.00171443 Iteration 2 RMS(Cart)= 0.00249845 RMS(Int)= 0.00056073 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00056073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 -0.01256 0.00000 -0.04090 -0.04048 2.61654 R2 2.66787 -0.00848 0.00000 -0.02375 -0.02336 2.64451 R3 2.05168 0.00028 0.00000 0.00167 0.00167 2.05336 R4 2.85585 0.00072 0.00000 0.00741 0.00758 2.86343 R5 2.05134 0.00059 0.00000 0.00377 0.00377 2.05511 R6 4.48282 -0.00054 0.00000 -0.13640 -0.13628 4.34654 R7 2.63799 0.00218 0.00000 0.00442 0.00435 2.64235 R8 2.86755 -0.00090 0.00000 0.00644 0.00659 2.87414 R9 2.05506 0.00058 0.00000 0.00095 0.00095 2.05601 R10 4.10493 -0.00033 0.00000 0.10118 0.10059 4.20553 R11 2.05511 -0.00094 0.00000 -0.00416 -0.00416 2.05095 R12 2.06852 -0.00021 0.00000 0.00008 0.00008 2.06860 R13 2.07746 0.00002 0.00000 -0.00178 -0.00178 2.07568 R14 2.94076 -0.00481 0.00000 -0.01017 -0.00976 2.93100 R15 2.07186 -0.00027 0.00000 -0.00142 -0.00142 2.07044 R16 2.07211 0.00035 0.00000 0.00200 0.00200 2.07411 R17 2.66153 -0.00171 0.00000 -0.00790 -0.00791 2.65362 R18 2.63334 -0.00314 0.00000 0.00232 0.00222 2.63556 R19 2.68113 -0.01433 0.00000 -0.05673 -0.05748 2.62365 R20 2.04217 0.00026 0.00000 0.00285 0.00285 2.04502 R21 2.77691 0.00002 0.00000 0.01465 0.01475 2.79166 R22 2.04323 0.00086 0.00000 0.00369 0.00369 2.04692 R23 2.81538 -0.00040 0.00000 -0.01371 -0.01377 2.80161 R24 2.27056 0.00125 0.00000 0.00086 0.00086 2.27142 R25 2.26985 0.00126 0.00000 0.00193 0.00193 2.27179 A1 2.05789 0.00206 0.00000 0.00756 0.00796 2.06585 A2 2.10186 -0.00036 0.00000 0.00452 0.00419 2.10605 A3 2.10580 -0.00178 0.00000 -0.01649 -0.01687 2.08893 A4 2.05754 0.00123 0.00000 -0.00090 -0.00180 2.05574 A5 2.09560 -0.00078 0.00000 -0.01041 -0.01093 2.08468 A6 1.69847 0.00037 0.00000 0.02727 0.02759 1.72606 A7 2.06247 -0.00083 0.00000 -0.01010 -0.01035 2.05212 A8 1.64051 0.00063 0.00000 0.03248 0.03141 1.67192 A9 1.71616 0.00000 0.00000 -0.00404 -0.00338 1.71278 A10 2.11475 -0.00126 0.00000 -0.01367 -0.01410 2.10065 A11 2.04003 0.00244 0.00000 0.03829 0.03846 2.07848 A12 1.73023 -0.00106 0.00000 0.00228 0.00068 1.73091 A13 2.03009 -0.00114 0.00000 -0.01048 -0.01061 2.01948 A14 1.65973 0.00060 0.00000 -0.04097 -0.04096 1.61877 A15 1.73899 0.00028 0.00000 0.00743 0.00767 1.74666 A16 2.06726 -0.00078 0.00000 0.00206 0.00185 2.06911 A17 2.09792 -0.00010 0.00000 -0.00633 -0.00644 2.09148 A18 2.09029 0.00066 0.00000 -0.00010 -0.00007 2.09022 A19 1.94533 0.00103 0.00000 0.00459 0.00433 1.94965 A20 1.84987 0.00011 0.00000 0.00128 0.00146 1.85133 A21 1.96558 -0.00096 0.00000 -0.00620 -0.00617 1.95941 A22 1.85199 -0.00017 0.00000 0.00073 0.00075 1.85274 A23 1.95091 -0.00086 0.00000 -0.00971 -0.00973 1.94118 A24 1.89282 0.00097 0.00000 0.01073 0.01075 1.90358 A25 1.95625 -0.00106 0.00000 0.00311 0.00327 1.95952 A26 1.92219 -0.00013 0.00000 -0.00691 -0.00677 1.91542 A27 1.88764 0.00100 0.00000 0.00532 0.00509 1.89272 A28 1.93696 0.00045 0.00000 0.00071 0.00048 1.93744 A29 1.91582 -0.00020 0.00000 -0.00443 -0.00430 1.91152 A30 1.84080 0.00003 0.00000 0.00224 0.00227 1.84307 A31 1.91356 -0.00292 0.00000 -0.00777 -0.00780 1.90576 A32 1.85722 -0.00015 0.00000 0.01213 0.01008 1.86730 A33 1.57897 0.00074 0.00000 0.00683 0.00763 1.58660 A34 1.62032 -0.00062 0.00000 0.03804 0.03931 1.65963 A35 2.21970 -0.00019 0.00000 -0.00768 -0.00803 2.21167 A36 1.88679 0.00070 0.00000 -0.00781 -0.00819 1.87860 A37 2.10990 -0.00058 0.00000 -0.00564 -0.00653 2.10337 A38 1.85099 0.00113 0.00000 0.01898 0.01699 1.86798 A39 1.57690 -0.00045 0.00000 -0.02751 -0.02685 1.55005 A40 1.80928 -0.00097 0.00000 -0.03950 -0.03901 1.77027 A41 2.19373 0.00002 0.00000 0.01833 0.01836 2.21210 A42 1.85250 0.00156 0.00000 0.02282 0.02343 1.87594 A43 2.09193 -0.00154 0.00000 -0.01554 -0.01733 2.07460 A44 1.87352 0.00034 0.00000 0.00089 0.00082 1.87434 A45 2.11869 -0.00064 0.00000 0.00247 0.00250 2.12119 A46 2.29098 0.00030 0.00000 -0.00336 -0.00332 2.28765 A47 1.88643 0.00028 0.00000 -0.00945 -0.00976 1.87666 A48 2.12902 -0.00025 0.00000 -0.00002 0.00008 2.12910 A49 2.26759 -0.00004 0.00000 0.00971 0.00982 2.27741 D1 -0.59618 -0.00111 0.00000 -0.03312 -0.03317 -0.62934 D2 2.93887 0.00009 0.00000 0.02864 0.02826 2.96713 D3 1.12255 0.00008 0.00000 0.01918 0.01819 1.14073 D4 2.74474 -0.00051 0.00000 -0.00659 -0.00622 2.73851 D5 -0.00340 0.00069 0.00000 0.05517 0.05520 0.05180 D6 -1.81972 0.00068 0.00000 0.04570 0.04513 -1.77460 D7 -0.10904 -0.00004 0.00000 0.02899 0.02886 -0.08018 D8 -2.99933 0.00081 0.00000 0.04845 0.04870 -2.95063 D9 2.83276 -0.00048 0.00000 0.00491 0.00467 2.83743 D10 -0.05753 0.00038 0.00000 0.02437 0.02451 -0.03302 D11 2.99032 0.00019 0.00000 -0.01077 -0.01094 2.97939 D12 -1.28552 0.00056 0.00000 -0.00689 -0.00704 -1.29256 D13 0.78144 0.00128 0.00000 0.00354 0.00353 0.78497 D14 -0.53714 -0.00098 0.00000 -0.07146 -0.07138 -0.60853 D15 1.47020 -0.00061 0.00000 -0.06758 -0.06748 1.40271 D16 -2.74603 0.00010 0.00000 -0.05715 -0.05692 -2.80295 D17 1.23716 -0.00079 0.00000 -0.05971 -0.05978 1.17739 D18 -3.03868 -0.00042 0.00000 -0.05583 -0.05588 -3.09456 D19 -0.97172 0.00030 0.00000 -0.04540 -0.04531 -1.01703 D20 -0.79411 -0.00051 0.00000 -0.07711 -0.07771 -0.87182 D21 -3.04956 -0.00056 0.00000 -0.07456 -0.07472 -3.12428 D22 1.12250 -0.00001 0.00000 -0.07083 -0.07101 1.05149 D23 1.27928 0.00092 0.00000 -0.06793 -0.06806 1.21122 D24 -0.97617 0.00087 0.00000 -0.06538 -0.06506 -1.04124 D25 -3.08730 0.00142 0.00000 -0.06165 -0.06135 3.13453 D26 -2.92272 0.00020 0.00000 -0.07220 -0.07259 -2.99530 D27 1.10501 0.00015 0.00000 -0.06966 -0.06959 1.03542 D28 -1.00612 0.00071 0.00000 -0.06592 -0.06588 -1.07199 D29 0.61194 0.00070 0.00000 -0.00424 -0.00396 0.60798 D30 -2.77982 -0.00026 0.00000 -0.02454 -0.02473 -2.80455 D31 -3.00852 0.00055 0.00000 0.02573 0.02646 -2.98207 D32 -0.11710 -0.00041 0.00000 0.00544 0.00569 -0.11141 D33 -1.16265 0.00103 0.00000 0.04756 0.04838 -1.11427 D34 1.72877 0.00006 0.00000 0.02726 0.02761 1.75638 D35 -0.37106 0.00025 0.00000 -0.01863 -0.01863 -0.38969 D36 -2.53658 0.00052 0.00000 -0.01668 -0.01660 -2.55317 D37 1.74327 0.00001 0.00000 -0.01863 -0.01850 1.72476 D38 -3.03636 -0.00053 0.00000 -0.06110 -0.06092 -3.09727 D39 1.08131 -0.00026 0.00000 -0.05916 -0.05888 1.02243 D40 -0.92203 -0.00077 0.00000 -0.06110 -0.06079 -0.98282 D41 1.44232 -0.00092 0.00000 -0.04564 -0.04647 1.39585 D42 -0.72320 -0.00065 0.00000 -0.04370 -0.04443 -0.76764 D43 -2.72655 -0.00116 0.00000 -0.04564 -0.04634 -2.77288 D44 1.20002 -0.00191 0.00000 -0.10757 -0.10752 1.09249 D45 -2.85775 -0.00179 0.00000 -0.09381 -0.09412 -2.95186 D46 -0.74727 -0.00366 0.00000 -0.12391 -0.12350 -0.87077 D47 -0.94192 -0.00054 0.00000 -0.08373 -0.08358 -1.02550 D48 1.28350 -0.00042 0.00000 -0.06997 -0.07018 1.21333 D49 -2.88921 -0.00229 0.00000 -0.10007 -0.09956 -2.98877 D50 -2.99814 0.00044 0.00000 -0.06453 -0.06449 -3.06263 D51 -0.77271 0.00056 0.00000 -0.05078 -0.05109 -0.82380 D52 1.33776 -0.00131 0.00000 -0.08088 -0.08047 1.25729 D53 -0.29053 0.00076 0.00000 0.02425 0.02389 -0.26664 D54 1.86672 0.00015 0.00000 0.01804 0.01781 1.88454 D55 -2.38853 0.00033 0.00000 0.01852 0.01827 -2.37026 D56 -2.49642 0.00085 0.00000 0.03094 0.03076 -2.46567 D57 -0.33917 0.00024 0.00000 0.02473 0.02468 -0.31449 D58 1.68876 0.00042 0.00000 0.02521 0.02513 1.71390 D59 1.75107 0.00095 0.00000 0.02903 0.02889 1.77996 D60 -2.37486 0.00034 0.00000 0.02282 0.02281 -2.35205 D61 -0.34693 0.00052 0.00000 0.02330 0.02327 -0.32366 D62 -0.14971 -0.00003 0.00000 -0.00485 -0.00439 -0.15410 D63 2.99114 0.00006 0.00000 -0.00176 -0.00099 2.99016 D64 0.13528 0.00027 0.00000 0.01627 0.01549 0.15076 D65 -3.02330 0.00025 0.00000 0.02970 0.02860 -2.99470 D66 -0.21936 -0.00019 0.00000 0.09005 0.09050 -0.12885 D67 -2.00636 -0.00051 0.00000 0.10269 0.10376 -1.90260 D68 1.69749 -0.00017 0.00000 0.06303 0.06358 1.76107 D69 1.58771 0.00059 0.00000 0.10584 0.10536 1.69307 D70 -0.19929 0.00026 0.00000 0.11847 0.11861 -0.08068 D71 -2.77863 0.00061 0.00000 0.07881 0.07843 -2.70020 D72 -1.94132 0.00031 0.00000 0.04606 0.04595 -1.89536 D73 2.55486 -0.00002 0.00000 0.05870 0.05921 2.61408 D74 -0.02448 0.00033 0.00000 0.01904 0.01903 -0.00544 D75 -1.78436 0.00028 0.00000 -0.03428 -0.03264 -1.81701 D76 1.35807 0.00018 0.00000 -0.03778 -0.03650 1.32158 D77 0.10564 0.00001 0.00000 -0.00889 -0.00906 0.09658 D78 -3.03511 -0.00009 0.00000 -0.01240 -0.01291 -3.04802 D79 2.88883 -0.00017 0.00000 -0.06468 -0.06442 2.82441 D80 -0.25192 -0.00027 0.00000 -0.06819 -0.06827 -0.32019 D81 1.88001 0.00088 0.00000 -0.00877 -0.01099 1.86902 D82 -1.24280 0.00090 0.00000 -0.02346 -0.02546 -1.26826 D83 -0.06617 -0.00057 0.00000 -0.02227 -0.02205 -0.08822 D84 3.09421 -0.00054 0.00000 -0.03696 -0.03651 3.05769 D85 -2.68505 -0.00077 0.00000 -0.07126 -0.07094 -2.75599 D86 0.47533 -0.00074 0.00000 -0.08596 -0.08540 0.38992 Item Value Threshold Converged? Maximum Force 0.014333 0.000015 NO RMS Force 0.001912 0.000010 NO Maximum Displacement 0.276617 0.000060 NO RMS Displacement 0.062555 0.000040 NO Predicted change in Energy=-2.570916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002189 1.102373 0.673570 2 6 0 0.324059 0.882620 0.342007 3 6 0 -0.594372 3.450600 0.351908 4 6 0 -1.489639 2.413462 0.631191 5 1 0 -1.588921 0.325426 1.156041 6 1 0 -2.463541 2.641287 1.052524 7 6 0 0.926591 1.730701 -0.759689 8 1 0 2.010258 1.592867 -0.829972 9 1 0 0.508278 1.348754 -1.700761 10 6 0 0.559701 3.230640 -0.613994 11 1 0 1.427437 3.817928 -0.293792 12 1 0 0.274609 3.635323 -1.593596 13 1 0 -0.926656 4.480588 0.463477 14 1 0 0.765787 -0.094341 0.524000 15 8 0 -0.321224 1.937473 3.722305 16 6 0 1.317561 2.017611 2.078428 17 6 0 0.723943 3.271364 2.135901 18 1 0 2.300727 1.784366 1.691012 19 1 0 1.178966 4.216732 1.866602 20 6 0 0.713421 1.187255 3.140450 21 8 0 0.972262 0.075496 3.516965 22 6 0 -0.270927 3.243173 3.234712 23 8 0 -0.956721 4.119635 3.689390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384616 0.000000 3 C 2.404985 2.727294 0.000000 4 C 1.399414 2.390943 1.398269 0.000000 5 H 1.086590 2.152350 3.376754 2.155277 0.000000 6 H 2.155786 3.371714 2.153983 1.085316 2.477678 7 C 2.483792 1.515262 2.550888 2.870345 3.460147 8 H 3.402361 2.172844 3.410588 3.880419 4.301714 9 H 2.824830 2.103359 3.138000 3.250120 3.688735 10 C 2.937149 2.546107 1.520932 2.533389 4.023663 11 H 3.770028 3.199643 2.153966 3.367113 4.837148 12 H 3.631266 3.365469 2.138747 3.091148 4.689208 13 H 3.385584 3.811091 1.087996 2.148973 4.264224 14 H 2.140149 1.087519 3.800823 3.374539 2.473930 15 O 3.233557 3.599378 3.704557 3.338674 3.285037 16 C 2.862259 2.300089 2.947849 3.183012 3.487396 17 C 3.134081 3.013977 2.225468 2.810710 3.871436 18 H 3.522720 2.557377 3.598768 3.985706 4.188563 19 H 3.984971 3.764513 2.454788 3.449561 4.827873 20 C 3.005997 2.841776 3.822175 3.557167 3.159337 21 O 3.610793 3.339457 4.885003 4.455865 3.492290 22 C 3.417195 3.780736 2.908299 2.991989 3.817229 23 O 4.266276 4.829456 3.423111 3.542260 4.605818 6 7 8 9 10 6 H 0.000000 7 C 3.950478 0.000000 8 H 4.965667 1.094656 0.000000 9 H 4.252402 1.098401 1.753228 0.000000 10 C 3.502086 1.551017 2.198423 2.173752 0.000000 11 H 4.282144 2.196458 2.361793 2.986843 1.095629 12 H 3.935419 2.179006 2.786974 2.300974 1.097573 13 H 2.468201 3.534479 4.317106 4.068334 2.220939 14 H 4.265156 2.237073 2.495720 2.664282 3.520370 15 O 3.494654 4.657045 5.126187 5.517637 4.609968 16 C 3.967138 2.879251 3.019773 3.922318 3.048759 17 C 3.425019 3.286206 3.642576 4.296849 2.755097 18 H 4.882645 2.810172 2.544878 3.860927 3.230470 19 H 4.051247 3.625114 3.853209 4.626142 2.740296 20 C 4.070225 3.943585 4.196493 4.848246 4.277254 21 O 4.945856 4.586018 4.719715 5.390838 5.214400 22 C 3.151471 4.435861 4.944590 5.343677 3.937339 23 O 3.377734 5.389636 5.967592 6.235201 4.648545 11 12 13 14 15 11 H 0.000000 12 H 1.746954 0.000000 13 H 2.560142 2.527659 0.000000 14 H 4.051224 4.316928 4.878320 0.000000 15 O 4.766861 5.612176 4.177792 3.941956 0.000000 16 C 2.980041 4.145902 3.702814 2.679747 2.322578 17 C 2.587864 3.774058 2.642669 3.732017 2.321275 18 H 2.972786 4.280169 4.380920 2.692118 3.320274 19 H 2.210901 3.623378 2.544017 4.534165 3.299883 20 C 4.384550 5.347596 4.549954 2.913939 1.404234 21 O 5.360489 6.267130 5.686344 3.004882 2.276451 22 C 3.957919 4.874829 3.104983 4.422866 1.394680 23 O 4.651986 5.446162 3.246184 5.544757 2.273054 16 17 18 19 20 16 C 0.000000 17 C 1.388374 0.000000 18 H 1.082178 2.212541 0.000000 19 H 2.213642 1.083184 2.684322 0.000000 20 C 1.477283 2.313599 2.230908 3.319209 0.000000 21 O 2.441399 3.490354 2.831812 4.462764 1.201986 22 C 2.315662 1.482547 3.335346 2.218498 2.281365 23 O 3.490854 2.440804 4.478612 2.809474 3.419001 21 22 23 21 O 0.000000 22 C 3.414581 0.000000 23 O 4.483946 1.202178 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 -0.912315 -0.573374 1.501652 2 6 0 -1.293568 -1.324617 0.402816 3 6 0 -1.327828 1.393465 0.181484 4 6 0 -0.976369 0.821435 1.408029 5 1 0 -0.379807 -1.033265 2.329670 6 1 0 -0.520980 1.435745 2.178193 7 6 0 -2.447398 -0.813834 -0.436110 8 1 0 -2.559939 -1.387272 -1.361732 9 1 0 -3.356524 -1.000388 0.151404 10 6 0 -2.335036 0.705498 -0.727069 11 1 0 -2.072008 0.886283 -1.775180 12 1 0 -3.314086 1.180038 -0.582368 13 1 0 -1.235691 2.470053 0.054184 14 1 0 -1.099039 -2.394554 0.393196 15 8 0 2.075219 -0.057280 0.377296 16 6 0 0.360272 -0.679945 -1.059928 17 6 0 0.402386 0.707627 -1.038636 18 1 0 -0.061474 -1.302610 -1.838085 19 1 0 0.082932 1.377803 -1.827370 20 6 0 1.473977 -1.174392 -0.224734 21 8 0 1.875052 -2.289344 -0.022767 22 6 0 1.543526 1.105471 -0.179878 23 8 0 1.998570 2.192145 0.059512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274736 0.8470128 0.6476643 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9780056304 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019206 0.001824 -0.003254 Ang= -2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682086774 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0091 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 -0.003975929 -0.001587986 0.001713530 2 6 0.005005364 -0.001982196 -0.001555163 3 6 0.000052133 -0.002034469 -0.001563526 4 6 0.001314491 0.005076219 -0.000709186 5 1 0.000135763 -0.000149316 0.000285903 6 1 -0.000839685 0.000410669 0.000308366 7 6 0.000033226 -0.000083175 0.000589400 8 1 0.000025876 0.000089117 0.000954968 9 1 0.000761279 -0.000120416 -0.000386429 10 6 -0.000453534 0.000893350 0.000104241 11 1 0.000056466 0.000464187 -0.001427604 12 1 -0.000873887 -0.000478473 0.000194944 13 1 -0.000409926 -0.000522354 0.001345978 14 1 -0.000279676 0.000110282 -0.000524876 15 8 0.000078868 -0.001062250 -0.000291304 16 6 0.001760507 -0.005004847 -0.000700386 17 6 -0.002218215 0.007402044 0.000921285 18 1 -0.000327454 -0.000391182 0.000404738 19 1 0.000061987 -0.001105606 -0.000167398 20 6 0.000219212 -0.000929699 0.000764286 21 8 -0.000078716 0.000643030 -0.000423524 22 6 -0.000246325 0.000848346 0.000622956 23 8 0.000198177 -0.000485275 -0.000461200 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402044 RMS 0.001673020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004965537 RMS 0.000729177 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03243 -0.00235 0.00345 0.00691 0.00802 Eigenvalues --- 0.01295 0.01460 0.01828 0.02004 0.02261 Eigenvalues --- 0.02322 0.02569 0.02684 0.02967 0.03485 Eigenvalues --- 0.03594 0.03663 0.03824 0.03938 0.04232 Eigenvalues --- 0.04276 0.04398 0.04499 0.04880 0.05959 Eigenvalues --- 0.06100 0.06847 0.06948 0.07319 0.07976 Eigenvalues --- 0.09799 0.10229 0.10514 0.11400 0.11665 Eigenvalues --- 0.11961 0.14002 0.16452 0.18136 0.20264 Eigenvalues --- 0.21194 0.22633 0.23189 0.25098 0.25171 Eigenvalues --- 0.25563 0.26710 0.28474 0.28579 0.28895 Eigenvalues --- 0.29057 0.29221 0.29388 0.29502 0.29722 Eigenvalues --- 0.29799 0.29905 0.30167 0.34099 0.37801 Eigenvalues --- 0.38341 0.75173 0.76111 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D73 D1 1 -0.57554 -0.55724 -0.15496 -0.14083 -0.14003 D71 D80 D30 D85 D79 1 0.13713 -0.13439 0.12942 0.12837 -0.12832 RFO step: Lambda0=5.915796027D-06 Lambda=-3.88016463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08810850 RMS(Int)= 0.00528478 Iteration 2 RMS(Cart)= 0.00604711 RMS(Int)= 0.00106233 Iteration 3 RMS(Cart)= 0.00003044 RMS(Int)= 0.00106182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61654 0.00430 0.00000 0.03332 0.03296 2.64950 R2 2.64451 0.00274 0.00000 0.01582 0.01543 2.65994 R3 2.05336 0.00016 0.00000 0.00049 0.00049 2.05385 R4 2.86343 0.00013 0.00000 0.00089 0.00151 2.86494 R5 2.05511 -0.00030 0.00000 -0.00227 -0.00227 2.05284 R6 4.34654 -0.00040 0.00000 -0.08383 -0.08450 4.26204 R7 2.64235 -0.00227 0.00000 -0.01735 -0.01737 2.62497 R8 2.87414 0.00035 0.00000 -0.01847 -0.01810 2.85604 R9 2.05601 -0.00023 0.00000 -0.00175 -0.00175 2.05427 R10 4.20553 0.00041 0.00000 0.11304 0.11317 4.31870 R11 2.05095 0.00096 0.00000 0.00824 0.00824 2.05919 R12 2.06860 -0.00005 0.00000 0.00034 0.00034 2.06894 R13 2.07568 0.00008 0.00000 0.00009 0.00009 2.07577 R14 2.93100 0.00149 0.00000 0.01294 0.01425 2.94525 R15 2.07044 -0.00012 0.00000 -0.00166 -0.00166 2.06878 R16 2.07411 -0.00012 0.00000 0.00028 0.00028 2.07439 R17 2.65362 0.00030 0.00000 -0.01420 -0.01388 2.63974 R18 2.63556 0.00154 0.00000 0.01890 0.01929 2.65485 R19 2.62365 0.00497 0.00000 0.03656 0.03524 2.65888 R20 2.04502 -0.00036 0.00000 -0.00238 -0.00238 2.04264 R21 2.79166 -0.00014 0.00000 0.00418 0.00398 2.79564 R22 2.04692 -0.00090 0.00000 -0.00840 -0.00840 2.03852 R23 2.80161 0.00004 0.00000 -0.00841 -0.00848 2.79313 R24 2.27142 -0.00074 0.00000 -0.00112 -0.00112 2.27031 R25 2.27179 -0.00064 0.00000 -0.00257 -0.00257 2.26922 A1 2.06585 -0.00102 0.00000 -0.00481 -0.00629 2.05956 A2 2.10605 0.00028 0.00000 -0.00721 -0.00685 2.09920 A3 2.08893 0.00072 0.00000 0.00410 0.00451 2.09344 A4 2.05574 -0.00062 0.00000 0.01674 0.01509 2.07083 A5 2.08468 0.00032 0.00000 -0.00654 -0.00654 2.07814 A6 1.72606 -0.00048 0.00000 -0.00483 -0.00417 1.72189 A7 2.05212 0.00037 0.00000 -0.01105 -0.00929 2.04283 A8 1.67192 0.00036 0.00000 0.00344 0.00231 1.67423 A9 1.71278 -0.00005 0.00000 0.00347 0.00368 1.71646 A10 2.10065 0.00045 0.00000 0.00244 0.00096 2.10161 A11 2.07848 -0.00100 0.00000 -0.02149 -0.02270 2.05579 A12 1.73091 -0.00012 0.00000 -0.02417 -0.02302 1.70789 A13 2.01948 0.00057 0.00000 0.03050 0.03283 2.05231 A14 1.61877 0.00045 0.00000 0.03345 0.03188 1.65065 A15 1.74666 -0.00029 0.00000 -0.03278 -0.03362 1.71305 A16 2.06911 0.00083 0.00000 0.00562 0.00472 2.07382 A17 2.09148 -0.00018 0.00000 -0.00088 -0.00043 2.09105 A18 2.09022 -0.00059 0.00000 -0.00178 -0.00136 2.08886 A19 1.94965 -0.00030 0.00000 -0.01746 -0.01548 1.93418 A20 1.85133 -0.00009 0.00000 0.00500 0.00606 1.85739 A21 1.95941 0.00044 0.00000 0.02079 0.01569 1.97510 A22 1.85274 0.00007 0.00000 -0.00443 -0.00520 1.84754 A23 1.94118 0.00012 0.00000 -0.00323 -0.00155 1.93963 A24 1.90358 -0.00028 0.00000 -0.00138 -0.00017 1.90341 A25 1.95952 0.00019 0.00000 0.00918 0.00372 1.96324 A26 1.91542 0.00033 0.00000 0.01726 0.01867 1.93408 A27 1.89272 -0.00036 0.00000 -0.02163 -0.01971 1.87301 A28 1.93744 -0.00027 0.00000 -0.00087 0.00086 1.93830 A29 1.91152 0.00018 0.00000 -0.00296 -0.00175 1.90977 A30 1.84307 -0.00010 0.00000 -0.00235 -0.00308 1.84000 A31 1.90576 0.00110 0.00000 0.00480 0.00488 1.91064 A32 1.86730 -0.00007 0.00000 0.01674 0.01481 1.88211 A33 1.58660 -0.00009 0.00000 -0.01090 -0.01020 1.57639 A34 1.65963 0.00016 0.00000 0.02550 0.02660 1.68623 A35 2.21167 0.00011 0.00000 0.00441 0.00347 2.21515 A36 1.87860 -0.00005 0.00000 -0.00311 -0.00265 1.87596 A37 2.10337 -0.00005 0.00000 -0.01460 -0.01451 2.08886 A38 1.86798 -0.00034 0.00000 -0.01308 -0.01520 1.85277 A39 1.55005 0.00017 0.00000 0.01679 0.01809 1.56814 A40 1.77027 0.00029 0.00000 -0.04835 -0.04782 1.72245 A41 2.21210 -0.00016 0.00000 -0.00863 -0.01006 2.20204 A42 1.87594 -0.00061 0.00000 -0.00596 -0.00566 1.87027 A43 2.07460 0.00076 0.00000 0.03666 0.03691 2.11151 A44 1.87434 -0.00019 0.00000 0.00089 0.00028 1.87463 A45 2.12119 0.00031 0.00000 0.00703 0.00730 2.12848 A46 2.28765 -0.00012 0.00000 -0.00795 -0.00768 2.27997 A47 1.87666 -0.00026 0.00000 -0.00011 -0.00055 1.87612 A48 2.12910 0.00020 0.00000 -0.00626 -0.00610 2.12301 A49 2.27741 0.00006 0.00000 0.00631 0.00648 2.28390 D1 -0.62934 0.00031 0.00000 0.00266 0.00368 -0.62566 D2 2.96713 0.00004 0.00000 0.00745 0.00778 2.97491 D3 1.14073 0.00030 0.00000 0.00836 0.00800 1.14873 D4 2.73851 0.00032 0.00000 0.04159 0.04235 2.78086 D5 0.05180 0.00005 0.00000 0.04637 0.04645 0.09825 D6 -1.77460 0.00031 0.00000 0.04728 0.04666 -1.72793 D7 -0.08018 0.00020 0.00000 0.06603 0.06621 -0.01397 D8 -2.95063 0.00005 0.00000 0.05414 0.05413 -2.89650 D9 2.83743 0.00013 0.00000 0.02601 0.02617 2.86360 D10 -0.03302 -0.00002 0.00000 0.01412 0.01409 -0.01893 D11 2.97939 -0.00049 0.00000 -0.13691 -0.13738 2.84201 D12 -1.29256 -0.00060 0.00000 -0.14814 -0.14789 -1.44045 D13 0.78497 -0.00075 0.00000 -0.13511 -0.13524 0.64973 D14 -0.60853 -0.00022 0.00000 -0.14059 -0.14084 -0.74937 D15 1.40271 -0.00034 0.00000 -0.15182 -0.15136 1.25136 D16 -2.80295 -0.00049 0.00000 -0.13879 -0.13870 -2.94165 D17 1.17739 0.00001 0.00000 -0.13710 -0.13738 1.04001 D18 -3.09456 -0.00011 0.00000 -0.14833 -0.14789 3.04074 D19 -1.01703 -0.00026 0.00000 -0.13530 -0.13524 -1.15227 D20 -0.87182 0.00005 0.00000 -0.08150 -0.08260 -0.95442 D21 -3.12428 -0.00001 0.00000 -0.08632 -0.08613 3.07278 D22 1.05149 0.00004 0.00000 -0.07221 -0.07215 0.97934 D23 1.21122 -0.00060 0.00000 -0.06439 -0.06732 1.14390 D24 -1.04124 -0.00066 0.00000 -0.06921 -0.07085 -1.11209 D25 3.13453 -0.00061 0.00000 -0.05510 -0.05688 3.07766 D26 -2.99530 -0.00014 0.00000 -0.07433 -0.07565 -3.07095 D27 1.03542 -0.00021 0.00000 -0.07915 -0.07918 0.95624 D28 -1.07199 -0.00015 0.00000 -0.06504 -0.06520 -1.13720 D29 0.60798 -0.00002 0.00000 0.00185 0.00100 0.60899 D30 -2.80455 0.00020 0.00000 0.01388 0.01321 -2.79133 D31 -2.98207 0.00017 0.00000 0.03814 0.03754 -2.94452 D32 -0.11141 0.00038 0.00000 0.05017 0.04975 -0.06166 D33 -1.11427 -0.00059 0.00000 -0.02352 -0.02279 -1.13706 D34 1.75638 -0.00038 0.00000 -0.01150 -0.01057 1.74581 D35 -0.38969 -0.00056 0.00000 -0.13246 -0.13211 -0.52180 D36 -2.55317 -0.00059 0.00000 -0.15053 -0.15001 -2.70319 D37 1.72476 -0.00046 0.00000 -0.14504 -0.14522 1.57955 D38 -3.09727 -0.00035 0.00000 -0.15507 -0.15500 3.03091 D39 1.02243 -0.00038 0.00000 -0.17314 -0.17290 0.84953 D40 -0.98282 -0.00025 0.00000 -0.16765 -0.16810 -1.15093 D41 1.39585 -0.00034 0.00000 -0.13995 -0.13942 1.25643 D42 -0.76764 -0.00038 0.00000 -0.15802 -0.15732 -0.92496 D43 -2.77288 -0.00024 0.00000 -0.15254 -0.15253 -2.92541 D44 1.09249 0.00072 0.00000 -0.06551 -0.06428 1.02821 D45 -2.95186 0.00054 0.00000 -0.07127 -0.07165 -3.02351 D46 -0.87077 0.00138 0.00000 -0.03435 -0.03472 -0.90549 D47 -1.02550 0.00018 0.00000 -0.07158 -0.06828 -1.09378 D48 1.21333 0.00000 0.00000 -0.07734 -0.07564 1.13769 D49 -2.98877 0.00084 0.00000 -0.04042 -0.03872 -3.02748 D50 -3.06263 -0.00047 0.00000 -0.10563 -0.10351 3.11704 D51 -0.82380 -0.00065 0.00000 -0.11139 -0.11088 -0.93468 D52 1.25729 0.00019 0.00000 -0.07447 -0.07395 1.18334 D53 -0.26664 0.00022 0.00000 0.17874 0.17932 -0.08732 D54 1.88454 0.00059 0.00000 0.20726 0.20722 2.09175 D55 -2.37026 0.00042 0.00000 0.20209 0.20292 -2.16734 D56 -2.46567 0.00018 0.00000 0.18837 0.18899 -2.27667 D57 -0.31449 0.00055 0.00000 0.21688 0.21689 -0.09760 D58 1.71390 0.00039 0.00000 0.21171 0.21259 1.92649 D59 1.77996 0.00019 0.00000 0.19650 0.19633 1.97629 D60 -2.35205 0.00056 0.00000 0.22502 0.22423 -2.12781 D61 -0.32366 0.00040 0.00000 0.21985 0.21993 -0.10373 D62 -0.15410 -0.00016 0.00000 -0.02257 -0.02220 -0.17630 D63 2.99016 -0.00003 0.00000 -0.01151 -0.01096 2.97920 D64 0.15076 0.00014 0.00000 0.01716 0.01689 0.16765 D65 -2.99470 -0.00005 0.00000 0.00346 0.00317 -2.99154 D66 -0.12885 0.00016 0.00000 0.08730 0.08764 -0.04122 D67 -1.90260 0.00028 0.00000 0.07975 0.08070 -1.82190 D68 1.76107 0.00009 0.00000 0.02436 0.02539 1.78645 D69 1.69307 0.00003 0.00000 0.08906 0.08828 1.78135 D70 -0.08068 0.00015 0.00000 0.08151 0.08134 0.00066 D71 -2.70020 -0.00004 0.00000 0.02613 0.02603 -2.67417 D72 -1.89536 0.00003 0.00000 0.05362 0.05310 -1.84226 D73 2.61408 0.00015 0.00000 0.04607 0.04616 2.66024 D74 -0.00544 -0.00004 0.00000 -0.00932 -0.00915 -0.01459 D75 -1.81701 0.00010 0.00000 -0.00683 -0.00578 -1.82278 D76 1.32158 -0.00006 0.00000 -0.01930 -0.01831 1.30326 D77 0.09658 0.00007 0.00000 0.01985 0.01952 0.11610 D78 -3.04802 -0.00009 0.00000 0.00738 0.00698 -3.04104 D79 2.82441 0.00012 0.00000 -0.00741 -0.00745 2.81696 D80 -0.32019 -0.00004 0.00000 -0.01988 -0.01999 -0.34017 D81 1.86902 -0.00041 0.00000 -0.04018 -0.04071 1.82830 D82 -1.26826 -0.00020 0.00000 -0.02486 -0.02522 -1.29348 D83 -0.08822 0.00004 0.00000 -0.00325 -0.00309 -0.09131 D84 3.05769 0.00026 0.00000 0.01207 0.01240 3.07009 D85 -2.75599 0.00015 0.00000 -0.03895 -0.03935 -2.79534 D86 0.38992 0.00036 0.00000 -0.02363 -0.02386 0.36606 Item Value Threshold Converged? Maximum Force 0.004966 0.000015 NO RMS Force 0.000729 0.000010 NO Maximum Displacement 0.392052 0.000060 NO RMS Displacement 0.088251 0.000040 NO Predicted change in Energy=-3.606024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989918 1.101071 0.670059 2 6 0 0.356364 0.898116 0.335251 3 6 0 -0.611249 3.456907 0.349739 4 6 0 -1.480274 2.420469 0.666157 5 1 0 -1.558792 0.312294 1.155295 6 1 0 -2.438340 2.643673 1.134866 7 6 0 0.981630 1.779035 -0.728455 8 1 0 2.074367 1.731427 -0.680185 9 1 0 0.704614 1.340746 -1.696831 10 6 0 0.480566 3.253900 -0.675400 11 1 0 1.311163 3.945469 -0.501257 12 1 0 0.067193 3.534356 -1.652877 13 1 0 -0.948393 4.474282 0.531419 14 1 0 0.794482 -0.084944 0.482653 15 8 0 -0.371971 1.959443 3.693984 16 6 0 1.304948 1.946143 2.092674 17 6 0 0.785777 3.252755 2.146817 18 1 0 2.285681 1.650971 1.747104 19 1 0 1.297552 4.154034 1.847718 20 6 0 0.630978 1.156054 3.146298 21 8 0 0.821102 0.031163 3.522890 22 6 0 -0.228472 3.274779 3.221749 23 8 0 -0.879597 4.179188 3.669009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402057 0.000000 3 C 2.407480 2.735671 0.000000 4 C 1.407578 2.408380 1.389075 0.000000 5 H 1.086849 2.164136 3.381619 2.165600 0.000000 6 H 2.166470 3.390682 2.148496 1.089678 2.491857 7 C 2.510474 1.516063 2.552454 2.901268 3.486200 8 H 3.407396 2.162649 3.354186 3.863016 4.310774 9 H 2.920796 2.108686 3.224606 3.394591 3.783563 10 C 2.933812 2.566429 1.511351 2.517792 4.020382 11 H 3.841556 3.301173 2.158369 3.388304 4.917394 12 H 3.526243 3.314518 2.115834 3.002219 4.572892 13 H 3.376314 3.811802 1.087072 2.125841 4.252523 14 H 2.150776 1.086316 3.812933 3.388995 2.479545 15 O 3.203558 3.596939 3.672005 3.257087 3.250628 16 C 2.829204 2.255373 2.998674 3.165028 3.427704 17 C 3.156526 3.001748 2.285356 2.831969 3.889272 18 H 3.491699 2.506468 3.688664 3.992868 4.113668 19 H 3.992491 3.711387 2.524569 3.481043 4.837057 20 C 2.960082 2.836182 3.828550 3.493885 3.077518 21 O 3.544453 3.335960 4.884285 4.377904 3.368744 22 C 3.437431 3.784499 2.903124 2.971179 3.849195 23 O 4.298916 4.838076 3.407529 3.531435 4.661860 6 7 8 9 10 6 H 0.000000 7 C 3.989457 0.000000 8 H 4.948851 1.094838 0.000000 9 H 4.426544 1.098448 1.749979 0.000000 10 C 3.488475 1.558559 2.204121 2.180293 0.000000 11 H 4.293058 2.203099 2.348719 2.929485 1.094753 12 H 3.852600 2.184468 2.868002 2.284767 1.097722 13 H 2.436231 3.546354 4.257737 4.185281 2.233309 14 H 4.280406 2.230746 2.507888 2.605921 3.547889 15 O 3.359632 4.628472 5.016962 5.531971 4.636157 16 C 3.926341 2.844509 2.885629 3.884232 3.170500 17 C 3.433651 3.236881 3.459313 4.293716 2.838673 18 H 4.865867 2.800954 2.437798 3.802198 3.419992 19 H 4.092217 3.518109 3.586469 4.563989 2.800684 20 C 3.959745 3.940149 4.129938 4.847209 4.362219 21 O 4.811635 4.599431 4.703978 5.382757 5.303550 22 C 3.104334 4.393827 4.786449 5.366895 3.961179 23 O 3.348040 5.344399 5.799390 6.273653 4.645438 11 12 13 14 15 11 H 0.000000 12 H 1.744335 0.000000 13 H 2.540011 2.585735 0.000000 14 H 4.180821 4.264830 4.881244 0.000000 15 O 4.937335 5.591255 4.081482 3.981554 0.000000 16 C 3.275030 4.252483 3.729149 2.641602 2.318713 17 C 2.787145 3.877285 2.666268 3.729578 2.325244 18 H 3.357013 4.475344 4.461862 2.614557 3.308868 19 H 2.358255 3.761908 2.622875 4.481676 3.318469 20 C 4.641997 5.385745 4.510282 2.943095 1.396890 21 O 5.635220 6.295181 5.641039 3.042569 2.273975 22 C 4.084247 4.890478 3.032321 4.453855 1.404886 23 O 4.716479 5.443776 3.152187 5.580164 2.277186 16 17 18 19 20 16 C 0.000000 17 C 1.407020 0.000000 18 H 1.080917 2.230514 0.000000 19 H 2.221450 1.078739 2.692926 0.000000 20 C 1.479391 2.327892 2.222774 3.334444 0.000000 21 O 2.438601 3.503353 2.814637 4.475631 1.201394 22 C 2.321952 1.478061 3.336509 2.233787 2.287651 23 O 3.499080 2.439020 4.483814 2.838611 3.419709 21 22 23 21 O 0.000000 22 C 3.422475 0.000000 23 O 4.485515 1.200817 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 -0.884432 -0.659890 1.471821 2 6 0 -1.274989 -1.363492 0.323704 3 6 0 -1.344756 1.370616 0.263059 4 6 0 -0.932177 0.746352 1.433359 5 1 0 -0.331255 -1.162573 2.260837 6 1 0 -0.428468 1.326780 2.205874 7 6 0 -2.412721 -0.813593 -0.513925 8 1 0 -2.416591 -1.266822 -1.510539 9 1 0 -3.342093 -1.143862 -0.030419 10 6 0 -2.411170 0.742346 -0.604248 11 1 0 -2.314689 1.075974 -1.642452 12 1 0 -3.380028 1.128796 -0.262247 13 1 0 -1.199404 2.444976 0.183371 14 1 0 -1.098921 -2.434363 0.275545 15 8 0 2.056429 -0.008379 0.381107 16 6 0 0.376343 -0.697632 -1.060652 17 6 0 0.388591 0.709293 -1.071486 18 1 0 -0.001950 -1.349631 -1.835360 19 1 0 0.018092 1.343089 -1.861872 20 6 0 1.501744 -1.145396 -0.211194 21 8 0 1.926115 -2.247754 0.008039 22 6 0 1.510170 1.142239 -0.211670 23 8 0 1.941918 2.237705 0.023935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247059 0.8496184 0.6466553 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3392095854 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.010402 -0.004046 -0.008741 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682819989 A.U. after 15 cycles NFock= 15 Conv=0.39D-09 -V/T= 2.0093 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 0.006174462 0.002831712 -0.002147869 2 6 -0.008503205 0.003759442 0.002355429 3 6 -0.000729473 0.001590353 0.003091040 4 6 -0.001938723 -0.006344107 0.000878003 5 1 -0.000062429 0.000123178 -0.000740075 6 1 0.001748814 -0.000844241 -0.000807546 7 6 -0.000304869 -0.000962065 -0.000538424 8 1 0.000110854 0.000044925 0.000412063 9 1 0.000622586 0.000041411 -0.000001129 10 6 0.000738732 -0.000838754 0.000260820 11 1 -0.000014368 0.000554470 0.000632804 12 1 -0.000214966 -0.000329395 -0.000195313 13 1 0.001288676 0.001128090 -0.001411650 14 1 0.000209385 -0.000517529 -0.000041271 15 8 -0.000365583 0.002190428 0.000925877 16 6 -0.003746894 0.007480471 -0.000063386 17 6 0.003847292 -0.012524777 -0.000993900 18 1 0.000922432 0.000799836 -0.000369621 19 1 0.000169519 0.002146128 -0.000181646 20 6 0.000197630 0.001670544 -0.001410707 21 8 0.000074611 -0.001203996 0.000657303 22 6 0.000269362 -0.001770824 -0.001213163 23 8 -0.000493844 0.000974699 0.000902361 ------------------------------------------------------------------- Cartesian Forces: Max 0.012524777 RMS 0.002644666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008196537 RMS 0.001151566 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 24 25 28 29 31 32 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03074 0.00116 0.00185 0.00635 0.00839 Eigenvalues --- 0.01311 0.01428 0.01792 0.02018 0.02271 Eigenvalues --- 0.02326 0.02565 0.02680 0.02983 0.03482 Eigenvalues --- 0.03614 0.03654 0.03818 0.03927 0.04236 Eigenvalues --- 0.04296 0.04462 0.04600 0.04912 0.05993 Eigenvalues --- 0.06143 0.06856 0.06981 0.07332 0.08008 Eigenvalues --- 0.09833 0.10281 0.10603 0.11401 0.11685 Eigenvalues --- 0.11998 0.14005 0.16545 0.18303 0.20277 Eigenvalues --- 0.21180 0.22720 0.23399 0.25159 0.25195 Eigenvalues --- 0.25608 0.26842 0.28475 0.28638 0.28901 Eigenvalues --- 0.29064 0.29256 0.29404 0.29506 0.29730 Eigenvalues --- 0.29807 0.29943 0.30224 0.34464 0.38393 Eigenvalues --- 0.38603 0.75171 0.76124 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D71 D1 1 -0.58753 -0.52902 -0.16116 0.14936 -0.14827 D80 D30 D79 D73 D13 1 -0.14159 0.13411 -0.13383 -0.12901 0.12842 RFO step: Lambda0=5.657803332D-06 Lambda=-1.16574851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02872020 RMS(Int)= 0.00050012 Iteration 2 RMS(Cart)= 0.00060877 RMS(Int)= 0.00014107 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 -0.00678 0.00000 -0.01873 -0.01874 2.63077 R2 2.65994 -0.00400 0.00000 -0.00888 -0.00884 2.65110 R3 2.05385 -0.00039 0.00000 -0.00059 -0.00059 2.05326 R4 2.86494 -0.00106 0.00000 -0.00287 -0.00289 2.86206 R5 2.05284 0.00055 0.00000 0.00231 0.00231 2.05515 R6 4.26204 0.00008 0.00000 0.02009 0.02001 4.28205 R7 2.62497 0.00236 0.00000 0.01051 0.01055 2.63553 R8 2.85604 -0.00064 0.00000 0.00756 0.00746 2.86350 R9 2.05427 0.00042 0.00000 0.00078 0.00078 2.05505 R10 4.31870 -0.00076 0.00000 -0.04259 -0.04245 4.27625 R11 2.05919 -0.00206 0.00000 -0.00687 -0.00687 2.05232 R12 2.06894 0.00013 0.00000 0.00039 0.00039 2.06933 R13 2.07577 -0.00017 0.00000 -0.00075 -0.00075 2.07502 R14 2.94525 -0.00179 0.00000 0.00006 -0.00008 2.94517 R15 2.06878 0.00044 0.00000 0.00103 0.00103 2.06981 R16 2.07439 0.00017 0.00000 0.00054 0.00054 2.07493 R17 2.63974 -0.00005 0.00000 0.00783 0.00783 2.64757 R18 2.65485 -0.00272 0.00000 -0.01070 -0.01065 2.64420 R19 2.65888 -0.00820 0.00000 -0.02527 -0.02520 2.63368 R20 2.04264 0.00074 0.00000 0.00184 0.00184 2.04448 R21 2.79564 0.00016 0.00000 -0.00042 -0.00046 2.79518 R22 2.03852 0.00192 0.00000 0.00646 0.00646 2.04498 R23 2.79313 0.00019 0.00000 0.00336 0.00338 2.79651 R24 2.27031 0.00134 0.00000 0.00069 0.00069 2.27100 R25 2.26922 0.00134 0.00000 0.00211 0.00211 2.27132 A1 2.05956 0.00150 0.00000 0.00823 0.00803 2.06759 A2 2.09920 -0.00060 0.00000 -0.00092 -0.00082 2.09837 A3 2.09344 -0.00088 0.00000 -0.00549 -0.00541 2.08804 A4 2.07083 0.00130 0.00000 0.01314 0.01313 2.08397 A5 2.07814 -0.00044 0.00000 -0.00059 -0.00061 2.07753 A6 1.72189 0.00088 0.00000 0.01097 0.01100 1.73289 A7 2.04283 -0.00093 0.00000 -0.00731 -0.00734 2.03548 A8 1.67423 -0.00096 0.00000 -0.02693 -0.02707 1.64716 A9 1.71646 0.00024 0.00000 0.00382 0.00384 1.72030 A10 2.10161 -0.00054 0.00000 -0.01423 -0.01435 2.08726 A11 2.05579 0.00168 0.00000 0.02355 0.02318 2.07896 A12 1.70789 0.00038 0.00000 0.02179 0.02171 1.72959 A13 2.05231 -0.00114 0.00000 -0.01908 -0.01896 2.03335 A14 1.65065 -0.00093 0.00000 -0.00762 -0.00758 1.64307 A15 1.71305 0.00050 0.00000 0.00893 0.00864 1.72169 A16 2.07382 -0.00123 0.00000 -0.00569 -0.00583 2.06800 A17 2.09105 0.00014 0.00000 -0.00100 -0.00089 2.09016 A18 2.08886 0.00103 0.00000 0.00589 0.00593 2.09479 A19 1.93418 0.00018 0.00000 -0.00411 -0.00393 1.93025 A20 1.85739 0.00033 0.00000 0.00825 0.00843 1.86582 A21 1.97510 -0.00082 0.00000 -0.00599 -0.00657 1.96853 A22 1.84754 -0.00019 0.00000 -0.00310 -0.00318 1.84436 A23 1.93963 0.00019 0.00000 0.00204 0.00208 1.94171 A24 1.90341 0.00036 0.00000 0.00355 0.00383 1.90724 A25 1.96324 -0.00030 0.00000 0.00545 0.00482 1.96806 A26 1.93408 -0.00064 0.00000 -0.00704 -0.00683 1.92725 A27 1.87301 0.00046 0.00000 -0.00352 -0.00334 1.86967 A28 1.93830 0.00065 0.00000 0.00356 0.00365 1.94195 A29 1.90977 -0.00026 0.00000 -0.00288 -0.00257 1.90720 A30 1.84000 0.00013 0.00000 0.00408 0.00397 1.84396 A31 1.91064 -0.00199 0.00000 -0.00331 -0.00332 1.90732 A32 1.88211 0.00034 0.00000 -0.01176 -0.01199 1.87012 A33 1.57639 0.00004 0.00000 -0.00644 -0.00650 1.56989 A34 1.68623 -0.00007 0.00000 0.01688 0.01701 1.70324 A35 2.21515 -0.00030 0.00000 -0.00548 -0.00551 2.20964 A36 1.87596 0.00005 0.00000 0.00051 0.00050 1.87646 A37 2.08886 0.00010 0.00000 0.00720 0.00722 2.09608 A38 1.85277 0.00038 0.00000 0.01850 0.01838 1.87115 A39 1.56814 -0.00019 0.00000 -0.00068 -0.00086 1.56729 A40 1.72245 -0.00052 0.00000 -0.00640 -0.00644 1.71601 A41 2.20204 0.00037 0.00000 0.00957 0.00950 2.21153 A42 1.87027 0.00099 0.00000 0.00596 0.00592 1.87620 A43 2.11151 -0.00129 0.00000 -0.02212 -0.02210 2.08940 A44 1.87463 0.00044 0.00000 0.00032 0.00022 1.87484 A45 2.12848 -0.00052 0.00000 -0.00351 -0.00347 2.12502 A46 2.27997 0.00009 0.00000 0.00329 0.00333 2.28330 A47 1.87612 0.00054 0.00000 -0.00062 -0.00064 1.87548 A48 2.12301 -0.00047 0.00000 0.00263 0.00261 2.12562 A49 2.28390 -0.00007 0.00000 -0.00183 -0.00185 2.28205 D1 -0.62566 -0.00056 0.00000 0.00400 0.00415 -0.62151 D2 2.97491 -0.00013 0.00000 -0.00646 -0.00641 2.96850 D3 1.14873 -0.00081 0.00000 -0.01754 -0.01756 1.13117 D4 2.78086 -0.00052 0.00000 -0.00280 -0.00273 2.77813 D5 0.09825 -0.00009 0.00000 -0.01326 -0.01329 0.08496 D6 -1.72793 -0.00077 0.00000 -0.02434 -0.02444 -1.75237 D7 -0.01397 -0.00008 0.00000 0.00486 0.00482 -0.00915 D8 -2.89650 0.00003 0.00000 0.00741 0.00729 -2.88921 D9 2.86360 -0.00008 0.00000 0.01235 0.01236 2.87595 D10 -0.01893 0.00003 0.00000 0.01490 0.01483 -0.00411 D11 2.84201 0.00024 0.00000 -0.04777 -0.04789 2.79412 D12 -1.44045 0.00028 0.00000 -0.04891 -0.04896 -1.48941 D13 0.64973 0.00048 0.00000 -0.04257 -0.04252 0.60721 D14 -0.74937 -0.00007 0.00000 -0.03592 -0.03599 -0.78536 D15 1.25136 -0.00003 0.00000 -0.03706 -0.03706 1.21430 D16 -2.94165 0.00017 0.00000 -0.03072 -0.03062 -2.97226 D17 1.04001 -0.00053 0.00000 -0.04786 -0.04764 0.99237 D18 3.04074 -0.00048 0.00000 -0.04900 -0.04870 2.99203 D19 -1.15227 -0.00029 0.00000 -0.04266 -0.04227 -1.19453 D20 -0.95442 -0.00017 0.00000 -0.01276 -0.01256 -0.96697 D21 3.07278 0.00005 0.00000 -0.00094 -0.00088 3.07190 D22 0.97934 -0.00006 0.00000 -0.00856 -0.00851 0.97083 D23 1.14390 0.00113 0.00000 -0.00328 -0.00323 1.14067 D24 -1.11209 0.00134 0.00000 0.00855 0.00845 -1.10364 D25 3.07766 0.00124 0.00000 0.00093 0.00082 3.07847 D26 -3.07095 0.00000 0.00000 -0.01606 -0.01595 -3.08690 D27 0.95624 0.00022 0.00000 -0.00423 -0.00427 0.95197 D28 -1.13720 0.00011 0.00000 -0.01186 -0.01190 -1.14910 D29 0.60899 -0.00004 0.00000 0.01265 0.01251 0.62150 D30 -2.79133 -0.00029 0.00000 0.00906 0.00900 -2.78234 D31 -2.94452 -0.00029 0.00000 -0.01762 -0.01811 -2.96264 D32 -0.06166 -0.00053 0.00000 -0.02122 -0.02163 -0.08329 D33 -1.13706 0.00096 0.00000 0.01163 0.01181 -1.12524 D34 1.74581 0.00071 0.00000 0.00804 0.00830 1.75411 D35 -0.52180 0.00038 0.00000 -0.04795 -0.04802 -0.56982 D36 -2.70319 0.00025 0.00000 -0.05132 -0.05118 -2.75437 D37 1.57955 0.00018 0.00000 -0.05056 -0.05052 1.52902 D38 3.03091 -0.00002 0.00000 -0.02750 -0.02784 3.00307 D39 0.84953 -0.00015 0.00000 -0.03087 -0.03100 0.81852 D40 -1.15093 -0.00023 0.00000 -0.03011 -0.03034 -1.18127 D41 1.25643 0.00014 0.00000 -0.02991 -0.03012 1.22631 D42 -0.92496 0.00001 0.00000 -0.03328 -0.03328 -0.95824 D43 -2.92541 -0.00006 0.00000 -0.03252 -0.03262 -2.95803 D44 1.02821 -0.00132 0.00000 -0.03161 -0.03181 0.99640 D45 -3.02351 -0.00091 0.00000 -0.01757 -0.01770 -3.04122 D46 -0.90549 -0.00230 0.00000 -0.04073 -0.04083 -0.94632 D47 -1.09378 -0.00064 0.00000 -0.01930 -0.01929 -1.11307 D48 1.13769 -0.00023 0.00000 -0.00526 -0.00519 1.13249 D49 -3.02748 -0.00162 0.00000 -0.02842 -0.02831 -3.05579 D50 3.11704 0.00064 0.00000 0.00031 0.00028 3.11732 D51 -0.93468 0.00105 0.00000 0.01435 0.01438 -0.92030 D52 1.18334 -0.00034 0.00000 -0.00881 -0.00874 1.17460 D53 -0.08732 0.00029 0.00000 0.06201 0.06200 -0.02532 D54 2.09175 -0.00029 0.00000 0.05960 0.05946 2.15122 D55 -2.16734 0.00009 0.00000 0.06490 0.06487 -2.10248 D56 -2.27667 0.00054 0.00000 0.07055 0.07068 -2.20600 D57 -0.09760 -0.00004 0.00000 0.06814 0.06814 -0.02946 D58 1.92649 0.00034 0.00000 0.07344 0.07354 2.00003 D59 1.97629 0.00044 0.00000 0.07101 0.07103 2.04732 D60 -2.12781 -0.00014 0.00000 0.06859 0.06849 -2.05933 D61 -0.10373 0.00024 0.00000 0.07389 0.07389 -0.02983 D62 -0.17630 0.00028 0.00000 0.01714 0.01717 -0.15913 D63 2.97920 0.00003 0.00000 0.01041 0.01047 2.98967 D64 0.16765 -0.00037 0.00000 -0.01029 -0.01034 0.15732 D65 -2.99154 -0.00001 0.00000 -0.00105 -0.00110 -2.99264 D66 -0.04122 0.00000 0.00000 0.02358 0.02358 -0.01764 D67 -1.82190 -0.00022 0.00000 0.00519 0.00511 -1.81679 D68 1.78645 -0.00005 0.00000 0.02604 0.02608 1.81254 D69 1.78135 0.00019 0.00000 0.00187 0.00187 1.78321 D70 0.00066 -0.00003 0.00000 -0.01653 -0.01660 -0.01594 D71 -2.67417 0.00014 0.00000 0.00432 0.00437 -2.66980 D72 -1.84226 -0.00008 0.00000 0.00910 0.00909 -1.83317 D73 2.66024 -0.00030 0.00000 -0.00929 -0.00938 2.65086 D74 -0.01459 -0.00013 0.00000 0.01156 0.01159 -0.00300 D75 -1.82278 -0.00032 0.00000 -0.01178 -0.01166 -1.83444 D76 1.30326 -0.00005 0.00000 -0.00434 -0.00421 1.29905 D77 0.11610 0.00003 0.00000 -0.01787 -0.01792 0.09818 D78 -3.04104 0.00030 0.00000 -0.01042 -0.01047 -3.05151 D79 2.81696 -0.00034 0.00000 -0.01522 -0.01526 2.80171 D80 -0.34017 -0.00007 0.00000 -0.00778 -0.00781 -0.34798 D81 1.82830 0.00058 0.00000 0.01714 0.01702 1.84532 D82 -1.29348 0.00018 0.00000 0.00667 0.00659 -1.28689 D83 -0.09131 0.00010 0.00000 -0.00206 -0.00203 -0.09334 D84 3.07009 -0.00030 0.00000 -0.01252 -0.01245 3.05764 D85 -2.79534 -0.00024 0.00000 0.00781 0.00774 -2.78761 D86 0.36606 -0.00064 0.00000 -0.00265 -0.00269 0.36337 Item Value Threshold Converged? Maximum Force 0.008197 0.000015 NO RMS Force 0.001152 0.000010 NO Maximum Displacement 0.142467 0.000060 NO RMS Displacement 0.028711 0.000040 NO Predicted change in Energy=-6.332118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999818 1.093574 0.642525 2 6 0 0.339663 0.895097 0.319329 3 6 0 -0.619438 3.452226 0.374719 4 6 0 -1.494679 2.406095 0.665652 5 1 0 -1.576865 0.293705 1.098363 6 1 0 -2.451906 2.613072 1.135083 7 6 0 0.996470 1.790077 -0.710930 8 1 0 2.086251 1.760926 -0.607751 9 1 0 0.780004 1.355478 -1.695807 10 6 0 0.463764 3.254044 -0.666211 11 1 0 1.278933 3.968817 -0.510414 12 1 0 0.026892 3.510685 -1.640326 13 1 0 -0.941028 4.475908 0.551588 14 1 0 0.774759 -0.092276 0.455449 15 8 0 -0.353816 1.991495 3.717038 16 6 0 1.300666 1.934274 2.088839 17 6 0 0.795605 3.232664 2.126896 18 1 0 2.277263 1.632100 1.734664 19 1 0 1.308155 4.135376 1.821176 20 6 0 0.627856 1.163469 3.157043 21 8 0 0.803619 0.039585 3.544625 22 6 0 -0.203265 3.289760 3.217286 23 8 0 -0.829672 4.215179 3.659841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392141 0.000000 3 C 2.404089 2.731638 0.000000 4 C 1.402902 2.401638 1.394660 0.000000 5 H 1.086537 2.154448 3.378843 2.157820 0.000000 6 H 2.158714 3.377832 2.154128 1.086042 2.479216 7 C 2.510403 1.514536 2.559791 2.912092 3.483493 8 H 3.395935 2.158636 3.338637 3.854979 4.299068 9 H 2.950281 2.113439 3.262187 3.443032 3.806518 10 C 2.919331 2.559555 1.515302 2.515626 4.005184 11 H 3.845646 3.319406 2.157346 3.393841 4.924449 12 H 3.479650 3.283195 2.116971 2.975371 4.519006 13 H 3.384067 3.810029 1.087487 2.145615 4.265451 14 H 2.142513 1.087540 3.809697 3.381774 2.468290 15 O 3.267447 3.636953 3.657237 3.283964 3.351984 16 C 2.844438 2.265962 2.988174 3.172071 3.457267 17 C 3.162690 2.989883 2.262892 2.839693 3.914585 18 H 3.496003 2.510108 3.681465 3.996173 4.129223 19 H 3.996062 3.700396 2.504904 3.490204 4.858419 20 C 2.996166 2.864909 3.812542 3.500901 3.139339 21 O 3.575677 3.368931 4.870268 4.378474 3.422789 22 C 3.476654 3.798334 2.877461 2.993234 3.918285 23 O 4.344831 4.852763 3.379100 3.560925 4.743145 6 7 8 9 10 6 H 0.000000 7 C 3.997046 0.000000 8 H 4.935432 1.095043 0.000000 9 H 4.476686 1.098052 1.747723 0.000000 10 C 3.486636 1.558517 2.205739 2.182802 0.000000 11 H 4.297076 2.206105 2.352875 2.912667 1.095296 12 H 3.827929 2.182739 2.892893 2.283675 1.098008 13 H 2.468476 3.544226 4.228430 4.213054 2.224731 14 H 4.265229 2.225499 2.506943 2.593053 3.542978 15 O 3.384499 4.633653 4.971005 5.566773 4.634149 16 C 3.930930 2.819935 2.814035 3.863890 3.167412 17 C 3.451654 3.189774 3.363045 4.258771 2.812832 18 H 4.866913 2.765197 2.353719 3.753190 3.418140 19 H 4.114145 3.465420 3.484700 4.513972 2.770711 20 C 3.959117 3.935700 4.081366 4.859030 4.360585 21 O 4.798664 4.605558 4.674440 5.403172 5.308427 22 C 3.138449 4.372562 4.712763 5.370917 3.940528 23 O 3.401881 5.321611 5.721740 6.281075 4.616436 11 12 13 14 15 11 H 0.000000 12 H 1.747625 0.000000 13 H 2.512612 2.583218 0.000000 14 H 4.204707 4.234726 4.880725 0.000000 15 O 4.944393 5.581597 4.066595 4.031594 0.000000 16 C 3.300902 4.244319 3.721322 2.655456 2.321986 17 C 2.780455 3.854890 2.653893 3.721477 2.321685 18 H 3.390764 4.470325 4.454695 2.620568 3.313842 19 H 2.337714 3.743511 2.605118 4.474680 3.309481 20 C 4.663059 5.374508 4.496893 2.982798 1.401036 21 O 5.666404 6.287731 5.628768 3.092124 2.275816 22 C 4.068633 4.868078 3.009516 4.474644 1.399253 23 O 4.679523 5.414959 3.121156 5.603257 2.274748 16 17 18 19 20 16 C 0.000000 17 C 1.393682 0.000000 18 H 1.081892 2.216068 0.000000 19 H 2.217329 1.082156 2.685711 0.000000 20 C 1.479146 2.317522 2.227851 3.328600 0.000000 21 O 2.440536 3.493676 2.825542 4.472174 1.201760 22 C 2.317875 1.479849 3.331520 2.224541 2.283748 23 O 3.494125 2.440652 4.475673 2.820879 3.419083 21 22 23 21 O 0.000000 22 C 3.418275 0.000000 23 O 4.485142 1.201931 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 -0.930750 -0.683356 1.470959 2 6 0 -1.300551 -1.362752 0.313494 3 6 0 -1.318315 1.368621 0.279814 4 6 0 -0.945055 0.719397 1.456361 5 1 0 -0.416248 -1.207107 2.271919 6 1 0 -0.445643 1.271808 2.246878 7 6 0 -2.395950 -0.794342 -0.564475 8 1 0 -2.337222 -1.214277 -1.574091 9 1 0 -3.350725 -1.146300 -0.151865 10 6 0 -2.393822 0.763775 -0.599723 11 1 0 -2.304009 1.137808 -1.625251 12 1 0 -3.359226 1.135947 -0.232157 13 1 0 -1.173625 2.443464 0.199773 14 1 0 -1.139183 -2.436797 0.257549 15 8 0 2.071334 -0.001180 0.376273 16 6 0 0.379534 -0.697363 -1.053677 17 6 0 0.381183 0.696317 -1.054499 18 1 0 -0.001433 -1.342469 -1.834185 19 1 0 0.014667 1.343185 -1.840812 20 6 0 1.507983 -1.143311 -0.207741 21 8 0 1.937226 -2.243841 0.013197 22 6 0 1.508775 1.140435 -0.205235 23 8 0 1.935746 2.241297 0.019352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234823 0.8478314 0.6468671 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3354416420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003925 0.002910 0.000776 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683370881 A.U. after 14 cycles NFock= 14 Conv=0.89D-09 -V/T= 2.0092 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 0.000249823 0.000575285 0.000335306 2 6 0.000017801 0.000049433 0.000253252 3 6 -0.000253404 -0.001814782 0.000510017 4 6 0.001849497 0.001473423 0.000052452 5 1 0.000012670 -0.000286293 -0.000269438 6 1 -0.000460285 0.000114677 -0.000000757 7 6 -0.000127960 0.000141896 -0.000349255 8 1 0.000012872 0.000119546 0.000107213 9 1 0.000026876 0.000049213 -0.000042143 10 6 -0.000085477 -0.000037184 -0.000171976 11 1 0.000015724 -0.000118051 -0.000088343 12 1 -0.000038343 -0.000021076 0.000041088 13 1 -0.000326655 -0.000164999 0.000092676 14 1 -0.000116998 0.000026335 0.000074191 15 8 0.000131575 -0.000381631 -0.000127701 16 6 0.000069416 -0.001007566 -0.000546856 17 6 -0.000584504 0.001611424 -0.000108148 18 1 -0.000100594 -0.000015406 0.000249164 19 1 -0.000025542 -0.000393930 -0.000227796 20 6 -0.000189916 -0.000032962 0.000288958 21 8 -0.000025255 0.000160380 -0.000102249 22 6 -0.000258480 0.000085647 0.000139978 23 8 0.000207161 -0.000133379 -0.000109631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849497 RMS 0.000475983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922234 RMS 0.000213974 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 25 28 32 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02833 -0.00144 0.00068 0.00658 0.00805 Eigenvalues --- 0.01290 0.01406 0.01760 0.02025 0.02271 Eigenvalues --- 0.02343 0.02584 0.02669 0.02977 0.03496 Eigenvalues --- 0.03615 0.03652 0.03794 0.03921 0.04238 Eigenvalues --- 0.04291 0.04475 0.04648 0.04935 0.05990 Eigenvalues --- 0.06281 0.06863 0.07006 0.07352 0.08011 Eigenvalues --- 0.09856 0.10294 0.10627 0.11464 0.11675 Eigenvalues --- 0.11983 0.14014 0.16582 0.18320 0.20312 Eigenvalues --- 0.21191 0.22794 0.23427 0.25170 0.25237 Eigenvalues --- 0.25644 0.26871 0.28475 0.28655 0.28904 Eigenvalues --- 0.29069 0.29271 0.29417 0.29517 0.29736 Eigenvalues --- 0.29815 0.29968 0.30244 0.35337 0.38533 Eigenvalues --- 0.38855 0.75173 0.76128 Eigenvectors required to have negative eigenvalues: R6 R10 D4 D71 D80 1 -0.56844 -0.53750 -0.15873 0.15363 -0.15331 D1 D79 D73 D30 D85 1 -0.14940 -0.14670 -0.12446 0.12227 0.12170 RFO step: Lambda0=1.653025444D-05 Lambda=-1.45161794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.05954557 RMS(Int)= 0.00286110 Iteration 2 RMS(Cart)= 0.00441204 RMS(Int)= 0.00077621 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00077619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63077 -0.00042 0.00000 -0.01446 -0.01474 2.61603 R2 2.65110 -0.00010 0.00000 0.00915 0.00839 2.65949 R3 2.05326 0.00009 0.00000 0.00063 0.00063 2.05389 R4 2.86206 0.00016 0.00000 0.00337 0.00362 2.86568 R5 2.05515 -0.00006 0.00000 0.00038 0.00038 2.05553 R6 4.28205 -0.00047 0.00000 -0.11670 -0.11642 4.16563 R7 2.63553 -0.00192 0.00000 -0.04553 -0.04596 2.58957 R8 2.86350 0.00007 0.00000 -0.00873 -0.00802 2.85548 R9 2.05505 -0.00004 0.00000 -0.00002 -0.00002 2.05503 R10 4.27625 -0.00058 0.00000 0.23242 0.23186 4.50810 R11 2.05232 0.00043 0.00000 0.00389 0.00389 2.05622 R12 2.06933 0.00002 0.00000 0.00031 0.00031 2.06964 R13 2.07502 0.00001 0.00000 -0.00130 -0.00130 2.07372 R14 2.94517 -0.00027 0.00000 0.00179 0.00304 2.94821 R15 2.06981 -0.00008 0.00000 -0.00077 -0.00077 2.06904 R16 2.07493 -0.00003 0.00000 0.00103 0.00103 2.07596 R17 2.64757 -0.00021 0.00000 -0.01642 -0.01706 2.63052 R18 2.64420 0.00025 0.00000 0.01274 0.01220 2.65640 R19 2.63368 0.00066 0.00000 -0.01870 -0.01843 2.61525 R20 2.04448 -0.00017 0.00000 0.00089 0.00089 2.04537 R21 2.79518 0.00007 0.00000 0.01479 0.01499 2.81017 R22 2.04498 -0.00028 0.00000 -0.00400 -0.00400 2.04098 R23 2.79651 0.00005 0.00000 -0.01452 -0.01426 2.78225 R24 2.27100 -0.00019 0.00000 -0.00017 -0.00017 2.27083 R25 2.27132 -0.00025 0.00000 -0.00029 -0.00029 2.27103 A1 2.06759 -0.00001 0.00000 -0.00346 -0.00358 2.06401 A2 2.09837 -0.00020 0.00000 -0.00953 -0.00973 2.08864 A3 2.08804 0.00024 0.00000 0.00463 0.00428 2.09232 A4 2.08397 -0.00016 0.00000 -0.00045 -0.00111 2.08286 A5 2.07753 0.00009 0.00000 -0.00050 -0.00103 2.07650 A6 1.73289 -0.00032 0.00000 0.00251 0.00295 1.73584 A7 2.03548 0.00007 0.00000 -0.01082 -0.01006 2.02542 A8 1.64716 0.00040 0.00000 0.03780 0.03695 1.68411 A9 1.72030 -0.00005 0.00000 -0.01323 -0.01280 1.70750 A10 2.08726 0.00012 0.00000 0.01710 0.01598 2.10324 A11 2.07896 -0.00022 0.00000 -0.00166 -0.00328 2.07569 A12 1.72959 -0.00015 0.00000 -0.03557 -0.03530 1.69429 A13 2.03335 0.00006 0.00000 0.01616 0.01585 2.04919 A14 1.64307 0.00034 0.00000 -0.02470 -0.02528 1.61779 A15 1.72169 -0.00008 0.00000 -0.01199 -0.01125 1.71043 A16 2.06800 0.00024 0.00000 0.00816 0.00813 2.07613 A17 2.09016 -0.00006 0.00000 -0.00733 -0.00745 2.08271 A18 2.09479 -0.00013 0.00000 0.00216 0.00215 2.09695 A19 1.93025 0.00008 0.00000 -0.00227 -0.00211 1.92814 A20 1.86582 0.00009 0.00000 0.00186 0.00200 1.86781 A21 1.96853 -0.00017 0.00000 -0.00161 -0.00209 1.96644 A22 1.84436 0.00001 0.00000 0.00338 0.00331 1.84767 A23 1.94171 0.00004 0.00000 0.00190 0.00196 1.94367 A24 1.90724 -0.00003 0.00000 -0.00296 -0.00274 1.90450 A25 1.96806 -0.00001 0.00000 -0.00145 -0.00147 1.96659 A26 1.92725 0.00009 0.00000 0.00764 0.00763 1.93488 A27 1.86967 -0.00002 0.00000 -0.00647 -0.00649 1.86319 A28 1.94195 -0.00005 0.00000 0.00648 0.00631 1.94826 A29 1.90720 0.00000 0.00000 -0.00278 -0.00265 1.90455 A30 1.84396 0.00000 0.00000 -0.00431 -0.00428 1.83968 A31 1.90732 0.00013 0.00000 0.00164 0.00070 1.90802 A32 1.87012 -0.00015 0.00000 0.03890 0.03723 1.90736 A33 1.56989 0.00006 0.00000 0.00191 0.00338 1.57327 A34 1.70324 0.00008 0.00000 0.03940 0.03977 1.74301 A35 2.20964 0.00007 0.00000 -0.01102 -0.01300 2.19664 A36 1.87646 -0.00003 0.00000 -0.00871 -0.00870 1.86775 A37 2.09608 -0.00004 0.00000 -0.01738 -0.01890 2.07719 A38 1.87115 -0.00010 0.00000 -0.04367 -0.04557 1.82559 A39 1.56729 0.00007 0.00000 -0.02861 -0.02725 1.54003 A40 1.71601 0.00002 0.00000 -0.04794 -0.04676 1.66925 A41 2.21153 -0.00005 0.00000 0.00717 0.00304 2.21458 A42 1.87620 -0.00014 0.00000 0.01544 0.01412 1.89032 A43 2.08940 0.00021 0.00000 0.03640 0.03362 2.12303 A44 1.87484 0.00004 0.00000 0.00467 0.00457 1.87941 A45 2.12502 0.00001 0.00000 0.00545 0.00542 2.13044 A46 2.28330 -0.00006 0.00000 -0.01024 -0.01025 2.27305 A47 1.87548 0.00000 0.00000 -0.00306 -0.00302 1.87246 A48 2.12562 0.00009 0.00000 -0.00585 -0.00588 2.11974 A49 2.28205 -0.00009 0.00000 0.00895 0.00893 2.29098 D1 -0.62151 -0.00004 0.00000 -0.02732 -0.02725 -0.64876 D2 2.96850 -0.00005 0.00000 0.00432 0.00423 2.97273 D3 1.13117 0.00018 0.00000 0.01864 0.01793 1.14909 D4 2.77813 -0.00021 0.00000 0.00819 0.00836 2.78649 D5 0.08496 -0.00021 0.00000 0.03984 0.03984 0.12480 D6 -1.75237 0.00002 0.00000 0.05416 0.05353 -1.69884 D7 -0.00915 0.00008 0.00000 0.06809 0.06808 0.05893 D8 -2.88921 -0.00012 0.00000 0.05505 0.05543 -2.83379 D9 2.87595 0.00018 0.00000 0.03065 0.03027 2.90622 D10 -0.00411 -0.00003 0.00000 0.01762 0.01762 0.01351 D11 2.79412 -0.00016 0.00000 -0.02325 -0.02322 2.77090 D12 -1.48941 -0.00006 0.00000 -0.01938 -0.01928 -1.50868 D13 0.60721 -0.00014 0.00000 -0.02276 -0.02259 0.58462 D14 -0.78536 -0.00015 0.00000 -0.05164 -0.05161 -0.83697 D15 1.21430 -0.00005 0.00000 -0.04777 -0.04767 1.16663 D16 -2.97226 -0.00013 0.00000 -0.05115 -0.05099 -3.02325 D17 0.99237 0.00001 0.00000 -0.04865 -0.04872 0.94365 D18 2.99203 0.00011 0.00000 -0.04478 -0.04478 2.94725 D19 -1.19453 0.00003 0.00000 -0.04816 -0.04810 -1.24263 D20 -0.96697 0.00006 0.00000 -0.08561 -0.08746 -1.05443 D21 3.07190 0.00000 0.00000 -0.08405 -0.08456 2.98735 D22 0.97083 0.00002 0.00000 -0.06979 -0.06951 0.90132 D23 1.14067 -0.00007 0.00000 -0.07669 -0.07876 1.06191 D24 -1.10364 -0.00013 0.00000 -0.07513 -0.07585 -1.17949 D25 3.07847 -0.00011 0.00000 -0.06087 -0.06081 3.01766 D26 -3.08690 0.00008 0.00000 -0.08202 -0.08358 3.11271 D27 0.95197 0.00001 0.00000 -0.08046 -0.08068 0.87130 D28 -1.14910 0.00004 0.00000 -0.06620 -0.06563 -1.21473 D29 0.62150 0.00001 0.00000 -0.05606 -0.05611 0.56538 D30 -2.78234 0.00022 0.00000 -0.04445 -0.04483 -2.82716 D31 -2.96264 -0.00008 0.00000 0.02697 0.02710 -2.93554 D32 -0.08329 0.00013 0.00000 0.03859 0.03839 -0.04490 D33 -1.12524 -0.00033 0.00000 -0.00989 -0.00860 -1.13384 D34 1.75411 -0.00012 0.00000 0.00172 0.00269 1.75679 D35 -0.56982 -0.00004 0.00000 0.00670 0.00697 -0.56286 D36 -2.75437 -0.00003 0.00000 -0.00670 -0.00625 -2.76062 D37 1.52902 -0.00007 0.00000 -0.00194 -0.00146 1.52756 D38 3.00307 0.00011 0.00000 -0.06981 -0.07029 2.93278 D39 0.81852 0.00012 0.00000 -0.08320 -0.08351 0.73501 D40 -1.18127 0.00008 0.00000 -0.07844 -0.07872 -1.25999 D41 1.22631 0.00001 0.00000 -0.04616 -0.04669 1.17962 D42 -0.95824 0.00002 0.00000 -0.05956 -0.05990 -1.01814 D43 -2.95803 -0.00002 0.00000 -0.05479 -0.05512 -3.01314 D44 0.99640 0.00012 0.00000 -0.07298 -0.07121 0.92519 D45 -3.04122 0.00007 0.00000 -0.08717 -0.08673 -3.12795 D46 -0.94632 0.00030 0.00000 -0.05890 -0.05888 -1.00520 D47 -1.11307 -0.00005 0.00000 -0.07848 -0.07698 -1.19005 D48 1.13249 -0.00011 0.00000 -0.09267 -0.09250 1.04000 D49 -3.05579 0.00012 0.00000 -0.06441 -0.06464 -3.12044 D50 3.11732 -0.00017 0.00000 -0.08793 -0.08654 3.03078 D51 -0.92030 -0.00022 0.00000 -0.10212 -0.10206 -1.02236 D52 1.17460 0.00001 0.00000 -0.07385 -0.07421 1.10039 D53 -0.02532 -0.00001 0.00000 0.02567 0.02570 0.00038 D54 2.15122 0.00006 0.00000 0.03976 0.03969 2.19091 D55 -2.10248 0.00003 0.00000 0.03659 0.03652 -2.06596 D56 -2.20600 -0.00001 0.00000 0.02844 0.02857 -2.17743 D57 -0.02946 0.00005 0.00000 0.04253 0.04256 0.01310 D58 2.00003 0.00003 0.00000 0.03936 0.03938 2.03941 D59 2.04732 -0.00002 0.00000 0.02501 0.02506 2.07238 D60 -2.05933 0.00004 0.00000 0.03910 0.03905 -2.02028 D61 -0.02983 0.00002 0.00000 0.03593 0.03587 0.00604 D62 -0.15913 0.00000 0.00000 0.04493 0.04547 -0.11366 D63 2.98967 0.00005 0.00000 0.06058 0.06122 3.05089 D64 0.15732 0.00001 0.00000 -0.06547 -0.06586 0.09146 D65 -2.99264 0.00000 0.00000 -0.06061 -0.06154 -3.05418 D66 -0.01764 0.00010 0.00000 0.08894 0.08852 0.07088 D67 -1.81679 0.00012 0.00000 0.16035 0.16053 -1.65626 D68 1.81254 0.00003 0.00000 0.02347 0.02352 1.83606 D69 1.78321 0.00009 0.00000 0.11857 0.11746 1.90067 D70 -0.01594 0.00011 0.00000 0.18998 0.18947 0.17353 D71 -2.66980 0.00002 0.00000 0.05310 0.05246 -2.61734 D72 -1.83317 0.00008 0.00000 0.03256 0.03179 -1.80138 D73 2.65086 0.00010 0.00000 0.10398 0.10380 2.75466 D74 -0.00300 0.00001 0.00000 -0.03290 -0.03321 -0.03621 D75 -1.83444 0.00013 0.00000 -0.06027 -0.05949 -1.89393 D76 1.29905 0.00008 0.00000 -0.07775 -0.07688 1.22218 D77 0.09818 -0.00001 0.00000 -0.00522 -0.00568 0.09250 D78 -3.05151 -0.00006 0.00000 -0.02271 -0.02307 -3.07458 D79 2.80171 0.00002 0.00000 -0.08272 -0.08276 2.71895 D80 -0.34798 -0.00003 0.00000 -0.10020 -0.10014 -0.44812 D81 1.84532 -0.00013 0.00000 -0.00070 -0.00194 1.84338 D82 -1.28689 -0.00012 0.00000 -0.00605 -0.00674 -1.29363 D83 -0.09334 0.00001 0.00000 0.06128 0.06180 -0.03153 D84 3.05764 0.00002 0.00000 0.05594 0.05701 3.11465 D85 -2.78761 0.00000 0.00000 -0.05511 -0.05685 -2.84446 D86 0.36337 0.00001 0.00000 -0.06046 -0.06165 0.30172 Item Value Threshold Converged? Maximum Force 0.001922 0.000015 NO RMS Force 0.000214 0.000010 NO Maximum Displacement 0.321754 0.000060 NO RMS Displacement 0.060435 0.000040 NO Predicted change in Energy=-4.092772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964023 1.083578 0.631312 2 6 0 0.376172 0.922466 0.324193 3 6 0 -0.670003 3.440891 0.344490 4 6 0 -1.485331 2.390094 0.674485 5 1 0 -1.512315 0.266300 1.092528 6 1 0 -2.430355 2.570362 1.182816 7 6 0 1.017145 1.832732 -0.705468 8 1 0 2.104398 1.852640 -0.575238 9 1 0 0.841111 1.379123 -1.689064 10 6 0 0.416656 3.272600 -0.691916 11 1 0 1.194556 4.033092 -0.568223 12 1 0 -0.042030 3.480426 -1.668254 13 1 0 -1.003110 4.453254 0.560744 14 1 0 0.829387 -0.059336 0.441844 15 8 0 -0.352407 2.043224 3.752160 16 6 0 1.271500 1.880893 2.095910 17 6 0 0.864424 3.202257 2.155457 18 1 0 2.250391 1.532053 1.793270 19 1 0 1.395759 4.062058 1.774792 20 6 0 0.547581 1.153631 3.172214 21 8 0 0.633355 0.009425 3.529216 22 6 0 -0.146149 3.327371 3.218830 23 8 0 -0.747301 4.282197 3.632582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384342 0.000000 3 C 2.392830 2.727152 0.000000 4 C 1.407341 2.396212 1.370339 0.000000 5 H 1.086871 2.141793 3.368542 2.164715 0.000000 6 H 2.159818 3.365916 2.135287 1.088103 2.481864 7 C 2.504644 1.516454 2.556376 2.911582 3.476301 8 H 3.385620 2.158927 3.326521 3.838856 4.287019 9 H 2.954658 2.116107 3.266450 3.467097 3.809757 10 C 2.906720 2.560712 1.511055 2.502683 3.992870 11 H 3.846815 3.337987 2.158780 3.380172 4.926863 12 H 3.447166 3.269235 2.108803 2.959792 4.484893 13 H 3.370642 3.798005 1.087477 2.121816 4.251197 14 H 2.135057 1.087741 3.809099 3.378128 2.452142 15 O 3.321849 3.679386 3.696830 3.297865 3.402424 16 C 2.788963 2.204354 3.044750 3.143223 3.370951 17 C 3.186696 2.964686 2.385585 2.893827 3.924099 18 H 3.447279 2.458146 3.777741 3.992935 4.031269 19 H 3.968307 3.605667 2.588240 3.508107 4.830131 20 C 2.957370 2.862524 3.835374 3.449670 3.058697 21 O 3.478974 3.342448 4.859648 4.278539 3.256890 22 C 3.521189 3.799383 2.923891 3.024167 3.969600 23 O 4.391554 4.847208 3.394896 3.588186 4.812957 6 7 8 9 10 6 H 0.000000 7 C 3.999372 0.000000 8 H 4.916286 1.095205 0.000000 9 H 4.513230 1.097365 1.749491 0.000000 10 C 3.480407 1.560125 2.208704 2.181679 0.000000 11 H 4.283189 2.211764 2.362675 2.902544 1.094888 12 H 3.828958 2.182591 2.907150 2.279440 1.098553 13 H 2.443213 3.542861 4.208355 4.232384 2.231331 14 H 4.253266 2.220697 2.513118 2.571005 3.543664 15 O 3.346232 4.668022 4.979817 5.610030 4.674680 16 C 3.874640 2.813314 2.798133 3.842270 3.231035 17 C 3.492978 3.175502 3.288722 4.254962 2.883224 18 H 4.833231 2.802676 2.394561 3.759802 3.545171 19 H 4.149065 3.356327 3.302474 4.416342 2.768851 20 C 3.851355 3.964604 4.117729 4.875350 4.408931 21 O 4.631447 4.626477 4.733704 5.399044 5.339777 22 C 3.152144 4.357444 4.651316 5.371944 3.951415 23 O 3.429928 5.285057 5.633887 6.266643 4.590792 11 12 13 14 15 11 H 0.000000 12 H 1.744893 0.000000 13 H 2.506161 2.615053 0.000000 14 H 4.231022 4.212100 4.871925 0.000000 15 O 5.001838 5.616294 4.051764 4.095801 0.000000 16 C 3.425710 4.295672 3.761333 2.587641 2.325207 17 C 2.866654 3.939517 2.756046 3.684519 2.318080 18 H 3.598143 4.586229 4.542885 2.525495 3.297439 19 H 2.351816 3.776254 2.716895 4.368457 3.322915 20 C 4.764530 5.402938 4.484633 3.000937 1.392010 21 O 5.770082 6.286309 5.589048 3.094353 2.271072 22 C 4.078885 4.890588 3.011215 4.486993 1.405709 23 O 4.634612 5.407319 3.087213 5.613881 2.276673 16 17 18 19 20 16 C 0.000000 17 C 1.383929 0.000000 18 H 1.082363 2.200378 0.000000 19 H 2.208176 1.080038 2.670517 0.000000 20 C 1.487077 2.308907 2.223568 3.336337 0.000000 21 O 2.442127 3.483501 2.818991 4.481417 1.201672 22 C 2.315810 1.472302 3.316443 2.236625 2.282231 23 O 3.493305 2.438407 4.464585 2.844741 3.417102 21 22 23 21 O 0.000000 22 C 3.422387 0.000000 23 O 4.491489 1.201777 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 -0.934371 -0.784687 1.407291 2 6 0 -1.292689 -1.373664 0.206826 3 6 0 -1.348348 1.346054 0.400214 4 6 0 -0.931629 0.620480 1.485441 5 1 0 -0.409974 -1.369793 2.158256 6 1 0 -0.391074 1.108282 2.294031 7 6 0 -2.392945 -0.748131 -0.628505 8 1 0 -2.312404 -1.071110 -1.671899 9 1 0 -3.344489 -1.153352 -0.261666 10 6 0 -2.422719 0.807634 -0.515819 11 1 0 -2.370947 1.284576 -1.500007 12 1 0 -3.386606 1.119287 -0.090834 13 1 0 -1.166975 2.418163 0.383148 14 1 0 -1.147721 -2.444360 0.081230 15 8 0 2.105746 0.029730 0.344703 16 6 0 0.388657 -0.693843 -1.046208 17 6 0 0.401927 0.689563 -1.081871 18 1 0 0.060038 -1.345560 -1.845447 19 1 0 -0.043408 1.322932 -1.834866 20 6 0 1.530248 -1.118095 -0.192875 21 8 0 1.938314 -2.218075 0.067014 22 6 0 1.501917 1.163723 -0.225794 23 8 0 1.895098 2.272937 0.017763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269537 0.8451324 0.6444289 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2420948225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.014048 -0.000637 -0.003563 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682568376 A.U. after 15 cycles NFock= 15 Conv=0.40D-09 -V/T= 2.0091 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 -0.003521508 -0.001236295 0.003205830 2 6 0.003626650 -0.003400669 -0.005544734 3 6 0.004311508 0.010178743 -0.002375403 4 6 -0.008389047 -0.007963948 0.003085918 5 1 -0.000663360 0.000447860 -0.000173253 6 1 0.000360512 -0.000120068 -0.000909569 7 6 0.000086016 0.001516905 0.001106203 8 1 0.000216244 0.000388656 0.000053707 9 1 0.000261659 -0.000315398 0.000157545 10 6 0.000067374 -0.000638515 -0.000737255 11 1 0.000245450 -0.000315406 0.000515061 12 1 0.000144218 0.000054444 -0.000050608 13 1 0.000675706 0.000430721 -0.000903491 14 1 -0.000437643 -0.000243416 0.000089487 15 8 -0.001592796 -0.000073819 -0.001068832 16 6 0.004884213 -0.001718857 0.005450443 17 6 -0.000206385 0.002381985 -0.001718588 18 1 -0.000446642 -0.000659611 -0.001914352 19 1 -0.000578055 0.001339215 0.000882970 20 6 -0.000376715 -0.001069886 -0.000968698 21 8 0.000822560 -0.000029602 0.000867570 22 6 0.000025678 0.000696228 0.000184382 23 8 0.000484361 0.000350732 0.000765668 ------------------------------------------------------------------- Cartesian Forces: Max 0.010178743 RMS 0.002527298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011319304 RMS 0.001199297 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 27 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03022 0.00051 0.00262 0.00664 0.00935 Eigenvalues --- 0.01299 0.01400 0.01690 0.02022 0.02275 Eigenvalues --- 0.02331 0.02588 0.02656 0.02998 0.03449 Eigenvalues --- 0.03562 0.03641 0.03778 0.03920 0.04229 Eigenvalues --- 0.04296 0.04444 0.04614 0.04903 0.05949 Eigenvalues --- 0.06255 0.06854 0.06970 0.07342 0.08000 Eigenvalues --- 0.09851 0.10278 0.10645 0.11445 0.11684 Eigenvalues --- 0.11987 0.13981 0.16558 0.18276 0.20367 Eigenvalues --- 0.21217 0.22840 0.23429 0.25184 0.25205 Eigenvalues --- 0.25737 0.26873 0.28475 0.28667 0.28909 Eigenvalues --- 0.29070 0.29275 0.29418 0.29521 0.29739 Eigenvalues --- 0.29821 0.30017 0.30258 0.35704 0.38643 Eigenvalues --- 0.39253 0.75177 0.76132 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D71 D73 1 -0.59472 -0.51724 -0.14741 0.14678 -0.14245 D1 D35 D85 D30 D79 1 -0.14125 -0.13201 0.12977 0.12708 -0.12542 RFO step: Lambda0=1.809443038D-04 Lambda=-1.62396783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865452 RMS(Int)= 0.00063492 Iteration 2 RMS(Cart)= 0.00070538 RMS(Int)= 0.00032605 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00032605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61603 0.00586 0.00000 0.01347 0.01339 2.62942 R2 2.65949 0.00105 0.00000 -0.00618 -0.00644 2.65305 R3 2.05389 -0.00008 0.00000 -0.00019 -0.00019 2.05370 R4 2.86568 0.00086 0.00000 -0.00203 -0.00194 2.86374 R5 2.05553 0.00005 0.00000 -0.00040 -0.00040 2.05513 R6 4.16563 0.00275 0.00000 0.08999 0.09020 4.25582 R7 2.58957 0.01132 0.00000 0.03540 0.03522 2.62479 R8 2.85548 0.00063 0.00000 0.00572 0.00592 2.86140 R9 2.05503 0.00001 0.00000 -0.00012 -0.00012 2.05491 R10 4.50810 0.00136 0.00000 -0.16766 -0.16793 4.34018 R11 2.05622 -0.00076 0.00000 -0.00229 -0.00229 2.05392 R12 2.06964 0.00023 0.00000 0.00017 0.00017 2.06981 R13 2.07372 -0.00005 0.00000 0.00091 0.00091 2.07463 R14 2.94821 0.00075 0.00000 -0.00398 -0.00361 2.94460 R15 2.06904 0.00001 0.00000 0.00024 0.00024 2.06928 R16 2.07596 0.00000 0.00000 -0.00076 -0.00076 2.07520 R17 2.63052 0.00130 0.00000 0.01132 0.01104 2.64156 R18 2.65640 0.00092 0.00000 -0.00684 -0.00716 2.64925 R19 2.61525 0.00412 0.00000 0.01748 0.01774 2.63298 R20 2.04537 0.00034 0.00000 -0.00096 -0.00096 2.04441 R21 2.81017 -0.00004 0.00000 -0.01055 -0.01038 2.79979 R22 2.04098 0.00047 0.00000 0.00239 0.00239 2.04337 R23 2.78225 0.00015 0.00000 0.00996 0.01000 2.79225 R24 2.27083 0.00034 0.00000 0.00021 0.00021 2.27104 R25 2.27103 0.00030 0.00000 -0.00011 -0.00011 2.27091 A1 2.06401 -0.00008 0.00000 0.00340 0.00340 2.06741 A2 2.08864 0.00090 0.00000 0.00644 0.00620 2.09484 A3 2.09232 -0.00068 0.00000 -0.00109 -0.00136 2.09096 A4 2.08286 0.00034 0.00000 0.00505 0.00460 2.08745 A5 2.07650 -0.00073 0.00000 -0.00103 -0.00123 2.07527 A6 1.73584 0.00100 0.00000 -0.00774 -0.00744 1.72840 A7 2.02542 0.00064 0.00000 0.00757 0.00782 2.03324 A8 1.68411 -0.00186 0.00000 -0.02867 -0.02880 1.65530 A9 1.70750 0.00031 0.00000 0.01169 0.01172 1.71922 A10 2.10324 -0.00066 0.00000 -0.01465 -0.01537 2.08787 A11 2.07569 0.00047 0.00000 0.00288 0.00198 2.07767 A12 1.69429 0.00082 0.00000 0.02797 0.02820 1.72249 A13 2.04919 0.00023 0.00000 -0.00892 -0.00932 2.03987 A14 1.61779 -0.00128 0.00000 0.02169 0.02166 1.63945 A15 1.71043 0.00030 0.00000 0.00828 0.00847 1.71890 A16 2.07613 -0.00109 0.00000 -0.00639 -0.00632 2.06981 A17 2.08271 0.00059 0.00000 0.00645 0.00640 2.08911 A18 2.09695 0.00051 0.00000 -0.00023 -0.00026 2.09669 A19 1.92814 -0.00016 0.00000 0.00017 0.00022 1.92836 A20 1.86781 -0.00064 0.00000 0.00004 0.00004 1.86785 A21 1.96644 0.00130 0.00000 0.00255 0.00246 1.96890 A22 1.84767 0.00018 0.00000 -0.00296 -0.00297 1.84469 A23 1.94367 -0.00058 0.00000 -0.00280 -0.00279 1.94088 A24 1.90450 -0.00018 0.00000 0.00283 0.00286 1.90736 A25 1.96659 0.00069 0.00000 0.00145 0.00148 1.96807 A26 1.93488 -0.00040 0.00000 -0.00431 -0.00436 1.93052 A27 1.86319 0.00005 0.00000 0.00349 0.00349 1.86668 A28 1.94826 -0.00025 0.00000 -0.00660 -0.00665 1.94161 A29 1.90455 -0.00034 0.00000 0.00233 0.00235 1.90690 A30 1.83968 0.00023 0.00000 0.00448 0.00450 1.84418 A31 1.90802 0.00101 0.00000 0.00041 -0.00027 1.90775 A32 1.90736 -0.00012 0.00000 -0.03068 -0.03090 1.87646 A33 1.57327 -0.00030 0.00000 -0.00766 -0.00718 1.56609 A34 1.74301 -0.00017 0.00000 -0.02130 -0.02127 1.72174 A35 2.19664 -0.00005 0.00000 0.01303 0.01200 2.20864 A36 1.86775 0.00000 0.00000 0.00599 0.00571 1.87346 A37 2.07719 0.00041 0.00000 0.01419 0.01344 2.09062 A38 1.82559 0.00045 0.00000 0.03672 0.03627 1.86186 A39 1.54003 -0.00035 0.00000 0.02332 0.02357 1.56360 A40 1.66925 0.00033 0.00000 0.02224 0.02258 1.69182 A41 2.21458 0.00042 0.00000 0.00134 -0.00082 2.21376 A42 1.89032 -0.00029 0.00000 -0.01022 -0.01095 1.87937 A43 2.12303 -0.00028 0.00000 -0.02094 -0.02207 2.10096 A44 1.87941 -0.00047 0.00000 -0.00277 -0.00281 1.87660 A45 2.13044 0.00022 0.00000 -0.00357 -0.00359 2.12685 A46 2.27305 0.00026 0.00000 0.00664 0.00662 2.27967 A47 1.87246 -0.00030 0.00000 0.00220 0.00196 1.87441 A48 2.11974 0.00007 0.00000 0.00404 0.00416 2.12390 A49 2.29098 0.00023 0.00000 -0.00625 -0.00612 2.28485 D1 -0.64876 0.00108 0.00000 0.02504 0.02508 -0.62368 D2 2.97273 0.00035 0.00000 -0.00343 -0.00333 2.96940 D3 1.14909 -0.00040 0.00000 -0.01221 -0.01225 1.13684 D4 2.78649 0.00066 0.00000 -0.00754 -0.00758 2.77892 D5 0.12480 -0.00007 0.00000 -0.03601 -0.03599 0.08881 D6 -1.69884 -0.00082 0.00000 -0.04478 -0.04491 -1.74375 D7 0.05893 -0.00053 0.00000 -0.04166 -0.04168 0.01725 D8 -2.83379 -0.00062 0.00000 -0.04087 -0.04081 -2.87460 D9 2.90622 0.00017 0.00000 -0.00770 -0.00779 2.89843 D10 0.01351 0.00008 0.00000 -0.00692 -0.00692 0.00659 D11 2.77090 -0.00015 0.00000 -0.01458 -0.01451 2.75640 D12 -1.50868 -0.00038 0.00000 -0.01798 -0.01789 -1.52657 D13 0.58462 -0.00024 0.00000 -0.01294 -0.01285 0.57176 D14 -0.83697 0.00019 0.00000 0.01080 0.01084 -0.82613 D15 1.16663 -0.00004 0.00000 0.00740 0.00746 1.17409 D16 -3.02325 0.00010 0.00000 0.01244 0.01249 -3.01076 D17 0.94365 -0.00029 0.00000 0.01071 0.01060 0.95426 D18 2.94725 -0.00052 0.00000 0.00731 0.00722 2.95447 D19 -1.24263 -0.00038 0.00000 0.01235 0.01226 -1.23037 D20 -1.05443 -0.00053 0.00000 0.03877 0.03810 -1.01633 D21 2.98735 -0.00031 0.00000 0.03654 0.03623 3.02357 D22 0.90132 -0.00065 0.00000 0.02577 0.02586 0.92718 D23 1.06191 -0.00044 0.00000 0.03464 0.03406 1.09597 D24 -1.17949 -0.00021 0.00000 0.03241 0.03219 -1.14731 D25 3.01766 -0.00055 0.00000 0.02164 0.02182 3.03948 D26 3.11271 -0.00012 0.00000 0.03862 0.03812 -3.13235 D27 0.87130 0.00011 0.00000 0.03639 0.03625 0.90755 D28 -1.21473 -0.00023 0.00000 0.02562 0.02588 -1.18885 D29 0.56538 -0.00039 0.00000 0.04347 0.04335 0.60874 D30 -2.82716 -0.00028 0.00000 0.04364 0.04345 -2.78372 D31 -2.93554 -0.00021 0.00000 -0.02334 -0.02337 -2.95890 D32 -0.04490 -0.00010 0.00000 -0.02316 -0.02327 -0.06817 D33 -1.13384 0.00075 0.00000 0.00380 0.00424 -1.12961 D34 1.75679 0.00086 0.00000 0.00397 0.00433 1.76112 D35 -0.56286 0.00021 0.00000 -0.03220 -0.03200 -0.59486 D36 -2.76062 0.00033 0.00000 -0.02113 -0.02088 -2.78150 D37 1.52756 0.00023 0.00000 -0.02620 -0.02594 1.50162 D38 2.93278 -0.00002 0.00000 0.03123 0.03100 2.96378 D39 0.73501 0.00010 0.00000 0.04230 0.04213 0.77714 D40 -1.25999 0.00000 0.00000 0.03724 0.03707 -1.22292 D41 1.17962 0.00029 0.00000 0.01149 0.01132 1.19094 D42 -1.01814 0.00042 0.00000 0.02256 0.02244 -0.99570 D43 -3.01314 0.00031 0.00000 0.01749 0.01739 -2.99576 D44 0.92519 -0.00022 0.00000 0.02631 0.02687 0.95206 D45 -3.12795 0.00019 0.00000 0.04082 0.04116 -3.08679 D46 -1.00520 -0.00012 0.00000 0.02259 0.02269 -0.98251 D47 -1.19005 0.00056 0.00000 0.03379 0.03406 -1.15599 D48 1.04000 0.00097 0.00000 0.04830 0.04834 1.08834 D49 -3.12044 0.00067 0.00000 0.03006 0.02988 -3.09056 D50 3.03078 0.00053 0.00000 0.03780 0.03814 3.06892 D51 -1.02236 0.00093 0.00000 0.05232 0.05243 -0.96993 D52 1.10039 0.00063 0.00000 0.03408 0.03396 1.13435 D53 0.00038 0.00035 0.00000 0.01841 0.01847 0.01885 D54 2.19091 0.00015 0.00000 0.00853 0.00855 2.19946 D55 -2.06596 0.00008 0.00000 0.01161 0.01161 -2.05435 D56 -2.17743 0.00002 0.00000 0.01841 0.01847 -2.15897 D57 0.01310 -0.00018 0.00000 0.00854 0.00855 0.02165 D58 2.03941 -0.00025 0.00000 0.01161 0.01161 2.05102 D59 2.07238 0.00025 0.00000 0.02194 0.02198 2.09436 D60 -2.02028 0.00005 0.00000 0.01206 0.01206 -2.00822 D61 0.00604 -0.00002 0.00000 0.01514 0.01512 0.02116 D62 -0.11366 -0.00044 0.00000 -0.03820 -0.03806 -0.15172 D63 3.05089 -0.00069 0.00000 -0.05043 -0.05033 3.00056 D64 0.09146 0.00069 0.00000 0.05884 0.05881 0.15027 D65 -3.05418 0.00064 0.00000 0.05721 0.05697 -2.99720 D66 0.07088 -0.00028 0.00000 -0.03597 -0.03598 0.03491 D67 -1.65626 -0.00034 0.00000 -0.09638 -0.09636 -1.75262 D68 1.83606 0.00017 0.00000 -0.00053 -0.00057 1.83549 D69 1.90067 -0.00082 0.00000 -0.06490 -0.06521 1.83546 D70 0.17353 -0.00089 0.00000 -0.12531 -0.12560 0.04793 D71 -2.61734 -0.00037 0.00000 -0.02946 -0.02980 -2.64714 D72 -1.80138 -0.00003 0.00000 -0.00122 -0.00139 -1.80277 D73 2.75466 -0.00009 0.00000 -0.06163 -0.06177 2.69289 D74 -0.03621 0.00042 0.00000 0.03422 0.03402 -0.00219 D75 -1.89393 0.00013 0.00000 0.04144 0.04138 -1.85255 D76 1.22218 0.00040 0.00000 0.05482 0.05491 1.27708 D77 0.09250 -0.00008 0.00000 0.00103 0.00086 0.09336 D78 -3.07458 0.00020 0.00000 0.01441 0.01439 -3.06019 D79 2.71895 0.00049 0.00000 0.05935 0.05923 2.77818 D80 -0.44812 0.00076 0.00000 0.07273 0.07276 -0.37537 D81 1.84338 -0.00012 0.00000 -0.01243 -0.01274 1.83064 D82 -1.29363 -0.00007 0.00000 -0.01062 -0.01071 -1.30433 D83 -0.03153 -0.00067 0.00000 -0.05814 -0.05786 -0.08939 D84 3.11465 -0.00062 0.00000 -0.05632 -0.05583 3.05882 D85 -2.84446 -0.00036 0.00000 0.02647 0.02564 -2.81882 D86 0.30172 -0.00031 0.00000 0.02828 0.02767 0.32939 Item Value Threshold Converged? Maximum Force 0.011319 0.000015 NO RMS Force 0.001199 0.000010 NO Maximum Displacement 0.154725 0.000060 NO RMS Displacement 0.028667 0.000040 NO Predicted change in Energy=-8.468036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984706 1.084098 0.634719 2 6 0 0.356183 0.902015 0.310776 3 6 0 -0.636653 3.446035 0.376244 4 6 0 -1.490549 2.393008 0.678334 5 1 0 -1.552137 0.270643 1.078997 6 1 0 -2.444585 2.585741 1.162069 7 6 0 1.011400 1.815173 -0.705761 8 1 0 2.098559 1.819536 -0.572578 9 1 0 0.835215 1.373389 -1.695232 10 6 0 0.434398 3.262356 -0.678210 11 1 0 1.229871 4.004379 -0.552993 12 1 0 -0.029507 3.485823 -1.648151 13 1 0 -0.964467 4.464251 0.571800 14 1 0 0.796808 -0.084890 0.431546 15 8 0 -0.366823 2.023348 3.720580 16 6 0 1.290820 1.904949 2.097522 17 6 0 0.828515 3.218924 2.130277 18 1 0 2.266121 1.573224 1.767130 19 1 0 1.356306 4.100482 1.793364 20 6 0 0.583397 1.161147 3.165889 21 8 0 0.715232 0.030344 3.550838 22 6 0 -0.172669 3.315524 3.212674 23 8 0 -0.771318 4.261831 3.648845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391430 0.000000 3 C 2.401395 2.731674 0.000000 4 C 1.403933 2.401787 1.388979 0.000000 5 H 1.086770 2.151855 3.378622 2.160731 0.000000 6 H 2.159693 3.376970 2.150871 1.086889 2.482547 7 C 2.513125 1.515425 2.558618 2.917081 3.484631 8 H 3.391896 2.158248 3.320715 3.843872 4.295853 9 H 2.970601 2.115592 3.279217 3.476006 3.822544 10 C 2.912464 2.560355 1.514186 2.510258 3.998055 11 H 3.852669 3.336778 2.158504 3.393135 4.933938 12 H 3.448505 3.265305 2.113855 2.956590 4.482535 13 H 3.380799 3.808119 1.087413 2.139663 4.264850 14 H 2.140468 1.087528 3.811207 3.381255 2.462344 15 O 3.284283 3.661542 3.644370 3.264150 3.384511 16 C 2.826943 2.252084 3.008803 3.160428 3.433767 17 C 3.175209 2.983580 2.296722 2.858030 3.932564 18 H 3.476993 2.493863 3.723988 3.996260 4.092596 19 H 3.990159 3.664492 2.531485 3.501906 4.861793 20 C 2.978541 2.875838 3.806751 3.465063 3.115866 21 O 3.536090 3.374422 4.855161 4.324226 3.362842 22 C 3.504928 3.811262 2.877091 3.001787 3.965705 23 O 4.385028 4.868503 3.375437 3.582419 4.810756 6 7 8 9 10 6 H 0.000000 7 C 4.003298 0.000000 8 H 4.923030 1.095295 0.000000 9 H 4.515645 1.097847 1.747981 0.000000 10 C 3.483242 1.558214 2.205067 2.182472 0.000000 11 H 4.295998 2.205378 2.351285 2.895268 1.095014 12 H 3.813147 2.182352 2.908958 2.283055 1.098149 13 H 2.463324 3.543138 4.205502 4.234585 2.227980 14 H 4.262928 2.224804 2.515881 2.578998 3.544990 15 O 3.343555 4.640618 4.954882 5.585549 4.639660 16 C 3.910472 2.818604 2.790909 3.856827 3.206353 17 C 3.471532 3.169712 3.297988 4.247418 2.836338 18 H 4.856134 2.783532 2.358597 3.751716 3.491141 19 H 4.140018 3.404001 3.369174 4.458573 2.767860 20 C 3.900440 3.949760 4.087215 4.872263 4.383421 21 O 4.713884 4.625144 4.702910 5.416586 5.330067 22 C 3.146294 4.359725 4.660964 5.373570 3.938316 23 O 3.434116 5.303471 5.658746 6.283565 4.601750 11 12 13 14 15 11 H 0.000000 12 H 1.747657 0.000000 13 H 2.508337 2.599933 0.000000 14 H 4.228354 4.214015 4.880209 0.000000 15 O 4.973665 5.574576 4.028648 4.076328 0.000000 16 C 3.381796 4.274633 3.736866 2.641777 2.322954 17 C 2.824529 3.883807 2.682252 3.715088 2.321055 18 H 3.516717 4.537850 4.497060 2.586892 3.309226 19 H 2.351725 3.760626 2.647741 4.436769 3.316296 20 C 4.725672 5.380962 4.476123 3.012438 1.397853 21 O 5.735785 6.286848 5.599605 3.122486 2.274142 22 C 4.076994 4.865914 2.986759 4.498597 1.401922 23 O 4.661167 5.404687 3.089739 5.630631 2.275866 16 17 18 19 20 16 C 0.000000 17 C 1.393315 0.000000 18 H 1.081857 2.215156 0.000000 19 H 2.217468 1.081304 2.686165 0.000000 20 C 1.481586 2.316683 2.226634 3.334802 0.000000 21 O 2.440814 3.492544 2.822650 4.479476 1.201782 22 C 2.318423 1.477594 3.327598 2.228982 2.283674 23 O 3.494839 2.439911 4.471632 2.827654 3.418002 21 22 23 21 O 0.000000 22 C 3.419815 0.000000 23 O 4.486080 1.201716 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 -0.939332 -0.743105 1.439987 2 6 0 -1.314732 -1.371411 0.256609 3 6 0 -1.310668 1.358988 0.339982 4 6 0 -0.927549 0.660273 1.477645 5 1 0 -0.436948 -1.308623 2.220288 6 1 0 -0.410288 1.172951 2.284448 7 6 0 -2.396351 -0.755213 -0.607633 8 1 0 -2.311918 -1.111880 -1.639781 9 1 0 -3.357856 -1.136311 -0.239477 10 6 0 -2.403169 0.801851 -0.548163 11 1 0 -2.344287 1.237508 -1.551054 12 1 0 -3.359957 1.144206 -0.131895 13 1 0 -1.143093 2.432608 0.298440 14 1 0 -1.172877 -2.445655 0.163906 15 8 0 2.074445 0.009425 0.373514 16 6 0 0.385612 -0.696378 -1.056801 17 6 0 0.384410 0.696930 -1.061204 18 1 0 0.026224 -1.343395 -1.845866 19 1 0 -0.011869 1.342469 -1.832865 20 6 0 1.514268 -1.134315 -0.202727 21 8 0 1.939501 -2.234327 0.028423 22 6 0 1.505304 1.149325 -0.211371 23 8 0 1.928068 2.251710 0.012549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239366 0.8470811 0.6462043 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1890884741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004821 0.000233 0.003736 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683354364 A.U. after 15 cycles NFock= 15 Conv=0.47D-09 -V/T= 2.0092 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 0.000074386 -0.000114773 0.000310673 2 6 -0.000227050 -0.000410394 -0.000612784 3 6 0.000058324 0.000372202 -0.000217389 4 6 -0.000551585 -0.000197396 0.000268146 5 1 -0.000012426 0.000116087 -0.000015873 6 1 0.000068610 0.000004378 -0.000144321 7 6 0.000141296 0.000087720 0.000245113 8 1 0.000011428 0.000014162 0.000011700 9 1 0.000039020 -0.000039591 0.000022958 10 6 -0.000022376 -0.000048968 0.000045586 11 1 0.000051145 -0.000039066 0.000052261 12 1 -0.000007640 0.000072798 0.000020994 13 1 0.000076840 0.000043980 -0.000172411 14 1 -0.000050941 -0.000043279 0.000028646 15 8 -0.000213861 0.000036607 -0.000202921 16 6 0.000458875 0.000695810 0.000784398 17 6 -0.000057884 -0.000531339 -0.000227139 18 1 -0.000115638 -0.000048090 -0.000441381 19 1 -0.000014988 0.000163191 0.000247049 20 6 0.000018529 -0.000207125 -0.000161287 21 8 0.000149773 0.000057517 0.000118096 22 6 0.000102751 -0.000053711 -0.000051623 23 8 0.000023413 0.000069279 0.000091509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784398 RMS 0.000230923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471745 RMS 0.000083223 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 22 23 25 27 28 32 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02950 0.00092 0.00290 0.00705 0.00939 Eigenvalues --- 0.01309 0.01390 0.01744 0.02020 0.02266 Eigenvalues --- 0.02328 0.02617 0.02659 0.02997 0.03484 Eigenvalues --- 0.03581 0.03638 0.03786 0.03921 0.04237 Eigenvalues --- 0.04293 0.04464 0.04642 0.04931 0.05990 Eigenvalues --- 0.06275 0.06859 0.06990 0.07344 0.07986 Eigenvalues --- 0.09888 0.10282 0.10661 0.11531 0.11692 Eigenvalues --- 0.12025 0.13991 0.16586 0.18314 0.20330 Eigenvalues --- 0.21193 0.22856 0.23432 0.25173 0.25246 Eigenvalues --- 0.25761 0.26878 0.28475 0.28672 0.28910 Eigenvalues --- 0.29071 0.29282 0.29418 0.29520 0.29740 Eigenvalues --- 0.29821 0.30025 0.30261 0.35780 0.38801 Eigenvalues --- 0.39489 0.75175 0.76133 Eigenvectors required to have negative eigenvalues: R10 R6 D4 D71 D1 1 -0.58197 -0.53084 -0.14978 0.14917 -0.14494 D73 D80 D79 D85 D13 1 -0.14171 -0.13134 -0.13082 0.13057 0.12669 RFO step: Lambda0=6.492609619D-06 Lambda=-9.93946604D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02629956 RMS(Int)= 0.00027108 Iteration 2 RMS(Cart)= 0.00040492 RMS(Int)= 0.00009016 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 0.00019 0.00000 -0.00172 -0.00171 2.62771 R2 2.65305 0.00019 0.00000 -0.00066 -0.00068 2.65237 R3 2.05370 -0.00009 0.00000 -0.00044 -0.00044 2.05326 R4 2.86374 -0.00004 0.00000 -0.00032 -0.00029 2.86345 R5 2.05513 0.00002 0.00000 -0.00003 -0.00003 2.05510 R6 4.25582 0.00026 0.00000 0.02588 0.02584 4.28166 R7 2.62479 0.00047 0.00000 0.00197 0.00195 2.62674 R8 2.86140 -0.00006 0.00000 0.00058 0.00063 2.86203 R9 2.05491 -0.00001 0.00000 0.00016 0.00016 2.05507 R10 4.34018 0.00014 0.00000 -0.04762 -0.04763 4.29254 R11 2.05392 -0.00012 0.00000 -0.00016 -0.00016 2.05376 R12 2.06981 0.00001 0.00000 -0.00037 -0.00037 2.06943 R13 2.07463 -0.00001 0.00000 0.00025 0.00025 2.07488 R14 2.94460 0.00004 0.00000 -0.00035 -0.00025 2.94435 R15 2.06928 0.00002 0.00000 0.00026 0.00026 2.06953 R16 2.07520 0.00000 0.00000 -0.00022 -0.00022 2.07498 R17 2.64156 0.00007 0.00000 0.00387 0.00384 2.64540 R18 2.64925 -0.00003 0.00000 -0.00336 -0.00337 2.64588 R19 2.63298 -0.00023 0.00000 -0.00158 -0.00165 2.63133 R20 2.04441 0.00004 0.00000 -0.00042 -0.00042 2.04400 R21 2.79979 -0.00006 0.00000 -0.00403 -0.00404 2.79575 R22 2.04337 0.00005 0.00000 0.00053 0.00053 2.04390 R23 2.79225 -0.00007 0.00000 0.00263 0.00265 2.79490 R24 2.27104 0.00000 0.00000 -0.00018 -0.00018 2.27086 R25 2.27091 0.00008 0.00000 0.00011 0.00011 2.27102 A1 2.06741 0.00001 0.00000 0.00138 0.00135 2.06876 A2 2.09484 0.00009 0.00000 0.00081 0.00082 2.09566 A3 2.09096 -0.00008 0.00000 -0.00045 -0.00047 2.09049 A4 2.08745 0.00008 0.00000 -0.00108 -0.00112 2.08634 A5 2.07527 -0.00002 0.00000 0.00118 0.00114 2.07641 A6 1.72840 0.00006 0.00000 0.00034 0.00030 1.72870 A7 2.03324 0.00000 0.00000 0.00231 0.00238 2.03562 A8 1.65530 -0.00024 0.00000 -0.00897 -0.00909 1.64621 A9 1.71922 0.00006 0.00000 0.00308 0.00320 1.72243 A10 2.08787 0.00004 0.00000 0.00139 0.00134 2.08921 A11 2.07767 0.00001 0.00000 -0.00190 -0.00194 2.07573 A12 1.72249 0.00006 0.00000 0.00272 0.00269 1.72518 A13 2.03987 -0.00004 0.00000 -0.00422 -0.00419 2.03568 A14 1.63945 -0.00018 0.00000 0.00657 0.00644 1.64588 A15 1.71890 0.00007 0.00000 0.00211 0.00224 1.72114 A16 2.06981 -0.00011 0.00000 -0.00180 -0.00184 2.06797 A17 2.08911 0.00009 0.00000 0.00240 0.00241 2.09152 A18 2.09669 0.00002 0.00000 -0.00062 -0.00060 2.09609 A19 1.92836 -0.00002 0.00000 0.00060 0.00064 1.92900 A20 1.86785 -0.00004 0.00000 0.00005 0.00008 1.86793 A21 1.96890 0.00006 0.00000 -0.00073 -0.00087 1.96804 A22 1.84469 0.00000 0.00000 0.00016 0.00014 1.84483 A23 1.94088 -0.00001 0.00000 -0.00047 -0.00046 1.94042 A24 1.90736 -0.00001 0.00000 0.00049 0.00056 1.90792 A25 1.96807 0.00004 0.00000 0.00039 0.00029 1.96836 A26 1.93052 -0.00001 0.00000 -0.00090 -0.00087 1.92965 A27 1.86668 -0.00003 0.00000 0.00007 0.00010 1.86678 A28 1.94161 -0.00002 0.00000 -0.00035 -0.00035 1.94126 A29 1.90690 0.00001 0.00000 0.00080 0.00086 1.90775 A30 1.84418 0.00001 0.00000 0.00002 0.00000 1.84418 A31 1.90775 -0.00003 0.00000 -0.00076 -0.00077 1.90698 A32 1.87646 0.00003 0.00000 -0.00308 -0.00347 1.87300 A33 1.56609 -0.00005 0.00000 0.00093 0.00114 1.56723 A34 1.72174 -0.00011 0.00000 -0.01810 -0.01796 1.70378 A35 2.20864 -0.00001 0.00000 0.00220 0.00210 2.21074 A36 1.87346 0.00006 0.00000 0.00307 0.00312 1.87658 A37 2.09062 0.00002 0.00000 0.00405 0.00393 2.09455 A38 1.86186 0.00006 0.00000 0.00591 0.00552 1.86738 A39 1.56360 0.00000 0.00000 0.00223 0.00242 1.56602 A40 1.69182 -0.00001 0.00000 0.01853 0.01871 1.71054 A41 2.21376 0.00001 0.00000 -0.00356 -0.00369 2.21007 A42 1.87937 0.00004 0.00000 -0.00261 -0.00264 1.87672 A43 2.10096 -0.00007 0.00000 -0.00527 -0.00546 2.09550 A44 1.87660 -0.00006 0.00000 -0.00202 -0.00206 1.87455 A45 2.12685 0.00005 0.00000 -0.00084 -0.00082 2.12603 A46 2.27967 0.00001 0.00000 0.00288 0.00290 2.28257 A47 1.87441 -0.00002 0.00000 0.00042 0.00041 1.87482 A48 2.12390 0.00000 0.00000 0.00174 0.00174 2.12564 A49 2.28485 0.00002 0.00000 -0.00216 -0.00216 2.28269 D1 -0.62368 0.00018 0.00000 0.00465 0.00465 -0.61903 D2 2.96940 0.00005 0.00000 -0.00180 -0.00186 2.96754 D3 1.13684 -0.00005 0.00000 -0.00603 -0.00620 1.13064 D4 2.77892 0.00012 0.00000 -0.00270 -0.00265 2.77627 D5 0.08881 0.00000 0.00000 -0.00915 -0.00916 0.07965 D6 -1.74375 -0.00011 0.00000 -0.01338 -0.01350 -1.75725 D7 0.01725 -0.00007 0.00000 -0.01678 -0.01678 0.00047 D8 -2.87460 -0.00008 0.00000 -0.01661 -0.01655 -2.89115 D9 2.89843 0.00001 0.00000 -0.00925 -0.00931 2.88912 D10 0.00659 -0.00001 0.00000 -0.00908 -0.00908 -0.00250 D11 2.75640 -0.00007 0.00000 0.01674 0.01670 2.77309 D12 -1.52657 -0.00010 0.00000 0.01726 0.01723 -1.50934 D13 0.57176 -0.00010 0.00000 0.01745 0.01746 0.58923 D14 -0.82613 0.00005 0.00000 0.02278 0.02277 -0.80335 D15 1.17409 0.00002 0.00000 0.02330 0.02331 1.19740 D16 -3.01076 0.00002 0.00000 0.02350 0.02354 -2.98722 D17 0.95426 -0.00001 0.00000 0.02199 0.02205 0.97631 D18 2.95447 -0.00004 0.00000 0.02251 0.02259 2.97706 D19 -1.23037 -0.00004 0.00000 0.02270 0.02282 -1.20756 D20 -1.01633 0.00004 0.00000 0.04030 0.04017 -0.97616 D21 3.02357 0.00006 0.00000 0.03832 0.03831 3.06188 D22 0.92718 0.00007 0.00000 0.03555 0.03555 0.96273 D23 1.09597 0.00007 0.00000 0.03714 0.03696 1.13293 D24 -1.14731 0.00010 0.00000 0.03515 0.03509 -1.11221 D25 3.03948 0.00010 0.00000 0.03238 0.03234 3.07182 D26 -3.13235 0.00003 0.00000 0.03813 0.03800 -3.09435 D27 0.90755 0.00006 0.00000 0.03614 0.03614 0.94369 D28 -1.18885 0.00006 0.00000 0.03337 0.03338 -1.15546 D29 0.60874 -0.00006 0.00000 0.00678 0.00678 0.61552 D30 -2.78372 -0.00004 0.00000 0.00705 0.00700 -2.77672 D31 -2.95890 -0.00003 0.00000 -0.00653 -0.00648 -2.96539 D32 -0.06817 -0.00001 0.00000 -0.00626 -0.00627 -0.07444 D33 -1.12961 0.00010 0.00000 -0.00294 -0.00278 -1.13238 D34 1.76112 0.00012 0.00000 -0.00267 -0.00256 1.75856 D35 -0.59486 0.00006 0.00000 0.01549 0.01548 -0.57938 D36 -2.78150 0.00007 0.00000 0.01636 0.01640 -2.76510 D37 1.50162 0.00007 0.00000 0.01676 0.01679 1.51841 D38 2.96378 0.00001 0.00000 0.02801 0.02795 2.99173 D39 0.77714 0.00002 0.00000 0.02888 0.02887 0.80601 D40 -1.22292 0.00003 0.00000 0.02927 0.02926 -1.19366 D41 1.19094 0.00004 0.00000 0.02285 0.02275 1.21369 D42 -0.99570 0.00004 0.00000 0.02372 0.02367 -0.97203 D43 -2.99576 0.00005 0.00000 0.02412 0.02405 -2.97170 D44 0.95206 0.00006 0.00000 0.03829 0.03840 0.99046 D45 -3.08679 0.00008 0.00000 0.03668 0.03667 -3.05012 D46 -0.98251 0.00001 0.00000 0.03284 0.03282 -0.94969 D47 -1.15599 0.00004 0.00000 0.03496 0.03512 -1.12087 D48 1.08834 0.00006 0.00000 0.03335 0.03338 1.12173 D49 -3.09056 -0.00001 0.00000 0.02952 0.02954 -3.06102 D50 3.06892 0.00011 0.00000 0.03760 0.03771 3.10663 D51 -0.96993 0.00013 0.00000 0.03599 0.03597 -0.93396 D52 1.13435 0.00006 0.00000 0.03215 0.03213 1.16648 D53 0.01885 0.00002 0.00000 -0.02534 -0.02533 -0.00648 D54 2.19946 0.00001 0.00000 -0.02651 -0.02654 2.17292 D55 -2.05435 0.00002 0.00000 -0.02621 -0.02622 -2.08057 D56 -2.15897 -0.00001 0.00000 -0.02520 -0.02516 -2.18412 D57 0.02165 -0.00001 0.00000 -0.02637 -0.02637 -0.00472 D58 2.05102 0.00000 0.00000 -0.02607 -0.02605 2.02497 D59 2.09436 0.00000 0.00000 -0.02541 -0.02540 2.06896 D60 -2.00822 0.00000 0.00000 -0.02659 -0.02661 -2.03482 D61 0.02116 0.00000 0.00000 -0.02628 -0.02629 -0.00513 D62 -0.15172 -0.00007 0.00000 -0.01066 -0.01057 -0.16229 D63 3.00056 -0.00009 0.00000 -0.01305 -0.01292 2.98765 D64 0.15027 0.00009 0.00000 0.01091 0.01083 0.16109 D65 -2.99720 0.00008 0.00000 0.00927 0.00914 -2.98806 D66 0.03491 -0.00008 0.00000 -0.04223 -0.04229 -0.00738 D67 -1.75262 -0.00012 0.00000 -0.04845 -0.04835 -1.80098 D68 1.83549 -0.00005 0.00000 -0.02019 -0.02016 1.81533 D69 1.83546 -0.00013 0.00000 -0.04247 -0.04262 1.79284 D70 0.04793 -0.00017 0.00000 -0.04868 -0.04868 -0.00075 D71 -2.64714 -0.00010 0.00000 -0.02042 -0.02049 -2.66763 D72 -1.80277 0.00001 0.00000 -0.02186 -0.02195 -1.82472 D73 2.69289 -0.00004 0.00000 -0.02807 -0.02801 2.66487 D74 -0.00219 0.00004 0.00000 0.00019 0.00018 -0.00201 D75 -1.85255 0.00001 0.00000 0.01587 0.01614 -1.83641 D76 1.27708 0.00004 0.00000 0.01851 0.01874 1.29582 D77 0.09336 0.00002 0.00000 0.00625 0.00619 0.09955 D78 -3.06019 0.00005 0.00000 0.00888 0.00879 -3.05140 D79 2.77818 0.00013 0.00000 0.02460 0.02463 2.80281 D80 -0.37537 0.00016 0.00000 0.02724 0.02722 -0.34814 D81 1.83064 -0.00001 0.00000 0.00597 0.00572 1.83636 D82 -1.30433 0.00000 0.00000 0.00780 0.00759 -1.29674 D83 -0.08939 -0.00008 0.00000 -0.00686 -0.00681 -0.09620 D84 3.05882 -0.00007 0.00000 -0.00504 -0.00494 3.05388 D85 -2.81882 -0.00004 0.00000 0.01876 0.01871 -2.80011 D86 0.32939 -0.00002 0.00000 0.02059 0.02058 0.34997 Item Value Threshold Converged? Maximum Force 0.000472 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.129347 0.000060 NO RMS Displacement 0.026304 0.000040 NO Predicted change in Energy=-4.931316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995055 1.093905 0.643000 2 6 0 0.342089 0.896033 0.316738 3 6 0 -0.622007 3.450210 0.375009 4 6 0 -1.490563 2.406755 0.673244 5 1 0 -1.570580 0.289448 1.092650 6 1 0 -2.448289 2.612489 1.143961 7 6 0 1.001908 1.795708 -0.708577 8 1 0 2.090512 1.778199 -0.590791 9 1 0 0.802773 1.358176 -1.695730 10 6 0 0.455117 3.254223 -0.671494 11 1 0 1.264939 3.977791 -0.530112 12 1 0 0.005783 3.498286 -1.643196 13 1 0 -0.946214 4.472453 0.555456 14 1 0 0.775832 -0.092433 0.448964 15 8 0 -0.361095 1.995331 3.712846 16 6 0 1.298625 1.929726 2.091613 17 6 0 0.803435 3.230577 2.129905 18 1 0 2.273998 1.619951 1.741439 19 1 0 1.320202 4.127264 1.815690 20 6 0 0.616646 1.162042 3.156665 21 8 0 0.783680 0.036312 3.542515 22 6 0 -0.197083 3.294509 3.217244 23 8 0 -0.815242 4.224376 3.661641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390522 0.000000 3 C 2.400658 2.730695 0.000000 4 C 1.403574 2.401663 1.390012 0.000000 5 H 1.086538 2.151345 3.377161 2.159929 0.000000 6 H 2.160775 3.378864 2.151364 1.086803 2.483853 7 C 2.511404 1.515271 2.559030 2.914656 3.482949 8 H 3.392819 2.158427 3.329587 3.849281 4.295806 9 H 2.961702 2.115616 3.270255 3.459905 3.814452 10 C 2.915109 2.559381 1.514521 2.512407 4.000692 11 H 3.847150 3.326565 2.158275 3.392493 4.927210 12 H 3.465460 3.275082 2.114139 2.965870 4.501823 13 H 3.380035 3.808869 1.087498 2.139462 4.263325 14 H 2.140348 1.087513 3.809167 3.381241 2.462888 15 O 3.261661 3.638197 3.650466 3.268662 3.352360 16 C 2.838670 2.265759 2.991226 3.165264 3.452648 17 C 3.163988 2.991740 2.271516 2.839537 3.919449 18 H 3.488553 2.507210 3.688337 3.991494 4.119702 19 H 3.992103 3.693834 2.511203 3.487941 4.858831 20 C 2.986760 2.865542 3.808883 3.486692 3.131379 21 O 3.562245 3.367456 4.864540 4.361639 3.407118 22 C 3.479390 3.802148 2.878038 2.988835 3.928204 23 O 4.352514 4.858565 3.382104 3.562348 4.759612 6 7 8 9 10 6 H 0.000000 7 C 4.000361 0.000000 8 H 4.930123 1.095098 0.000000 9 H 4.495169 1.097980 1.748022 0.000000 10 C 3.483885 1.558082 2.204468 2.182869 0.000000 11 H 4.295885 2.205113 2.350204 2.904246 1.095150 12 H 3.817767 2.182785 2.900405 2.284299 1.098031 13 H 2.462119 3.543716 4.218363 4.222027 2.225582 14 H 4.265511 2.226228 2.511720 2.589345 3.543782 15 O 3.366962 4.631048 4.957703 5.568954 4.633945 16 C 3.924739 2.819054 2.800953 3.862189 3.178137 17 C 3.453668 3.186726 3.341879 4.259268 2.823069 18 H 4.862315 2.766167 2.344783 3.747954 3.435319 19 H 4.116708 3.450998 3.450019 4.501738 2.774285 20 C 3.943171 3.935741 4.073740 4.859923 4.365560 21 O 4.778637 4.605961 4.671852 5.402489 5.312322 22 C 3.135535 4.369903 4.693977 5.374608 3.943256 23 O 3.406425 5.319706 5.701787 6.287647 4.618557 11 12 13 14 15 11 H 0.000000 12 H 1.747672 0.000000 13 H 2.512438 2.586382 0.000000 14 H 4.214800 4.226509 4.880058 0.000000 15 O 4.957501 5.575003 4.055565 4.037857 0.000000 16 C 3.327033 4.252131 3.723512 2.657204 2.321071 17 C 2.801250 3.865774 2.661280 3.724073 2.321134 18 H 3.426011 4.486502 4.462408 2.616725 3.312261 19 H 2.351208 3.753292 2.616101 4.468794 3.312265 20 C 4.684127 5.373068 4.490839 2.988427 1.399887 21 O 5.687983 6.283469 5.620889 3.096238 2.275363 22 C 4.080080 4.868938 3.005638 4.481218 1.400138 23 O 4.686016 5.416880 3.118827 5.611386 2.275414 16 17 18 19 20 16 C 0.000000 17 C 1.392442 0.000000 18 H 1.081636 2.215306 0.000000 19 H 2.214898 1.081585 2.683628 0.000000 20 C 1.479449 2.316886 2.226963 3.329526 0.000000 21 O 2.440349 3.492734 2.823621 4.472770 1.201686 22 C 2.316641 1.478996 3.329924 2.227103 2.283252 23 O 3.492684 2.440075 4.473658 2.824374 3.418068 21 22 23 21 O 0.000000 22 C 3.418121 0.000000 23 O 4.484487 1.201774 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 -0.930175 -0.694009 1.462501 2 6 0 -1.305524 -1.363536 0.303018 3 6 0 -1.315079 1.367126 0.293428 4 6 0 -0.934796 0.709548 1.457520 5 1 0 -0.421776 -1.229102 2.259854 6 1 0 -0.432113 1.254717 2.252026 7 6 0 -2.396268 -0.783744 -0.574572 8 1 0 -2.325328 -1.185275 -1.590928 9 1 0 -3.354120 -1.145716 -0.178270 10 6 0 -2.398085 0.774311 -0.583749 11 1 0 -2.323281 1.164891 -1.604143 12 1 0 -3.358894 1.138505 -0.196604 13 1 0 -1.164753 2.441896 0.223264 14 1 0 -1.149977 -2.438106 0.241477 15 8 0 2.067631 -0.002476 0.379279 16 6 0 0.380016 -0.695368 -1.055721 17 6 0 0.383929 0.697067 -1.057192 18 1 0 0.001349 -1.341030 -1.836533 19 1 0 0.009309 1.342583 -1.840004 20 6 0 1.505720 -1.143005 -0.206497 21 8 0 1.931916 -2.244448 0.015381 22 6 0 1.510032 1.140243 -0.206947 23 8 0 1.940573 2.240030 0.015230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244326 0.8483674 0.6470843 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5592467876 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007236 -0.000018 0.000618 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683388537 A.U. after 14 cycles NFock= 14 Conv=0.33D-09 -V/T= 2.0092 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 -0.000615671 -0.000028582 0.000216516 2 6 0.000440104 0.000062942 -0.000578154 3 6 0.000236425 0.000847442 0.000081465 4 6 -0.000503352 -0.000667959 -0.000033254 5 1 -0.000097816 -0.000039818 0.000048403 6 1 0.000136259 -0.000097154 0.000056666 7 6 0.000039076 0.000022898 0.000086814 8 1 0.000028575 -0.000006626 -0.000049054 9 1 -0.000006958 -0.000029594 0.000026957 10 6 0.000025208 -0.000096759 -0.000132685 11 1 -0.000000666 -0.000006859 0.000047557 12 1 0.000039549 0.000004747 -0.000016253 13 1 0.000023221 0.000045711 -0.000068193 14 1 0.000021411 0.000033944 0.000039977 15 8 -0.000020002 0.000025527 0.000192125 16 6 0.000549932 -0.001110166 0.000239400 17 6 0.000050549 0.000963022 -0.000163793 18 1 0.000036624 0.000001377 0.000020534 19 1 -0.000086144 0.000099340 -0.000064692 20 6 -0.000067385 0.000002693 -0.000047564 21 8 -0.000005057 -0.000049487 0.000053809 22 6 -0.000253335 0.000082152 0.000067117 23 8 0.000029453 -0.000058793 -0.000023700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110166 RMS 0.000275685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954534 RMS 0.000129559 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 25 27 28 32 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02990 0.00099 0.00253 0.00729 0.00885 Eigenvalues --- 0.01307 0.01396 0.01729 0.02031 0.02263 Eigenvalues --- 0.02303 0.02620 0.02663 0.02974 0.03484 Eigenvalues --- 0.03569 0.03621 0.03796 0.03920 0.04238 Eigenvalues --- 0.04285 0.04472 0.04655 0.04937 0.06010 Eigenvalues --- 0.06323 0.06866 0.07021 0.07352 0.07997 Eigenvalues --- 0.09897 0.10291 0.10668 0.11536 0.11688 Eigenvalues --- 0.12055 0.13992 0.16593 0.18322 0.20324 Eigenvalues --- 0.21187 0.22875 0.23434 0.25170 0.25280 Eigenvalues --- 0.25795 0.26882 0.28476 0.28676 0.28912 Eigenvalues --- 0.29072 0.29283 0.29420 0.29523 0.29743 Eigenvalues --- 0.29824 0.30036 0.30267 0.36199 0.38890 Eigenvalues --- 0.39813 0.75175 0.76133 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D4 D1 1 -0.57608 -0.52895 0.15185 -0.15028 -0.14672 D80 D73 D79 D85 D13 1 -0.14060 -0.14049 -0.13854 0.13323 0.13143 RFO step: Lambda0=1.058347418D-08 Lambda=-1.73178809D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00424070 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62771 0.00064 0.00000 0.00195 0.00195 2.62966 R2 2.65237 -0.00010 0.00000 -0.00110 -0.00110 2.65127 R3 2.05326 0.00010 0.00000 0.00025 0.00025 2.05351 R4 2.86345 0.00002 0.00000 -0.00105 -0.00105 2.86240 R5 2.05510 -0.00002 0.00000 -0.00005 -0.00005 2.05505 R6 4.28166 0.00025 0.00000 0.00839 0.00839 4.29006 R7 2.62674 0.00081 0.00000 0.00247 0.00247 2.62921 R8 2.86203 0.00019 0.00000 0.00110 0.00109 2.86312 R9 2.05507 0.00002 0.00000 0.00000 0.00000 2.05507 R10 4.29254 0.00004 0.00000 -0.00794 -0.00794 4.28460 R11 2.05376 -0.00011 0.00000 -0.00041 -0.00041 2.05335 R12 2.06943 0.00002 0.00000 0.00012 0.00012 2.06956 R13 2.07488 -0.00001 0.00000 0.00005 0.00005 2.07493 R14 2.94435 0.00014 0.00000 0.00001 0.00000 2.94435 R15 2.06953 0.00000 0.00000 0.00003 0.00003 2.06956 R16 2.07498 0.00000 0.00000 -0.00007 -0.00007 2.07491 R17 2.64540 0.00021 0.00000 0.00043 0.00043 2.64584 R18 2.64588 0.00015 0.00000 -0.00034 -0.00034 2.64554 R19 2.63133 0.00095 0.00000 0.00386 0.00386 2.63519 R20 2.04400 0.00003 0.00000 -0.00001 -0.00001 2.04399 R21 2.79575 0.00010 0.00000 -0.00004 -0.00004 2.79571 R22 2.04390 0.00006 0.00000 0.00014 0.00014 2.04404 R23 2.79490 0.00019 0.00000 0.00134 0.00134 2.79623 R24 2.27086 0.00006 0.00000 0.00010 0.00010 2.27096 R25 2.27102 -0.00007 0.00000 -0.00012 -0.00012 2.27091 A1 2.06876 -0.00006 0.00000 -0.00048 -0.00048 2.06828 A2 2.09566 0.00008 0.00000 0.00040 0.00040 2.09606 A3 2.09049 -0.00002 0.00000 0.00030 0.00030 2.09079 A4 2.08634 0.00003 0.00000 0.00175 0.00174 2.08808 A5 2.07641 -0.00008 0.00000 -0.00044 -0.00044 2.07596 A6 1.72870 0.00010 0.00000 -0.00168 -0.00168 1.72701 A7 2.03562 0.00005 0.00000 0.00032 0.00032 2.03593 A8 1.64621 -0.00003 0.00000 -0.00062 -0.00062 1.64559 A9 1.72243 -0.00007 0.00000 -0.00138 -0.00138 1.72105 A10 2.08921 -0.00013 0.00000 -0.00217 -0.00218 2.08704 A11 2.07573 0.00007 0.00000 0.00078 0.00078 2.07651 A12 1.72518 0.00008 0.00000 0.00228 0.00228 1.72746 A13 2.03568 0.00006 0.00000 -0.00026 -0.00027 2.03541 A14 1.64588 -0.00006 0.00000 0.00108 0.00108 1.64696 A15 1.72114 -0.00002 0.00000 0.00041 0.00041 1.72155 A16 2.06797 0.00004 0.00000 0.00042 0.00042 2.06839 A17 2.09152 -0.00009 0.00000 -0.00119 -0.00119 2.09033 A18 2.09609 0.00005 0.00000 0.00002 0.00002 2.09611 A19 1.92900 0.00001 0.00000 0.00024 0.00024 1.92924 A20 1.86793 -0.00005 0.00000 -0.00034 -0.00034 1.86759 A21 1.96804 0.00006 0.00000 0.00011 0.00010 1.96814 A22 1.84483 0.00000 0.00000 -0.00054 -0.00054 1.84429 A23 1.94042 0.00000 0.00000 0.00040 0.00040 1.94082 A24 1.90792 -0.00001 0.00000 0.00006 0.00007 1.90799 A25 1.96836 0.00007 0.00000 0.00024 0.00023 1.96858 A26 1.92965 -0.00005 0.00000 -0.00060 -0.00060 1.92905 A27 1.86678 0.00002 0.00000 0.00055 0.00056 1.86734 A28 1.94126 0.00000 0.00000 -0.00058 -0.00058 1.94068 A29 1.90775 -0.00005 0.00000 0.00020 0.00020 1.90795 A30 1.84418 0.00001 0.00000 0.00025 0.00025 1.84443 A31 1.90698 0.00016 0.00000 0.00052 0.00052 1.90750 A32 1.87300 -0.00014 0.00000 -0.00438 -0.00439 1.86861 A33 1.56723 0.00003 0.00000 -0.00059 -0.00059 1.56664 A34 1.70378 0.00015 0.00000 0.00384 0.00385 1.70762 A35 2.21074 0.00000 0.00000 -0.00020 -0.00020 2.21054 A36 1.87658 -0.00008 0.00000 -0.00041 -0.00041 1.87616 A37 2.09455 0.00007 0.00000 0.00143 0.00143 2.09598 A38 1.86738 0.00002 0.00000 0.00365 0.00364 1.87102 A39 1.56602 -0.00006 0.00000 0.00051 0.00051 1.56653 A40 1.71054 0.00004 0.00000 -0.00304 -0.00303 1.70751 A41 2.21007 0.00009 0.00000 0.00127 0.00127 2.21134 A42 1.87672 -0.00011 0.00000 -0.00085 -0.00085 1.87587 A43 2.09550 0.00003 0.00000 -0.00116 -0.00116 2.09434 A44 1.87455 0.00003 0.00000 0.00077 0.00077 1.87532 A45 2.12603 -0.00005 0.00000 -0.00064 -0.00064 2.12539 A46 2.28257 0.00003 0.00000 -0.00013 -0.00013 2.28244 A47 1.87482 0.00002 0.00000 0.00052 0.00052 1.87534 A48 2.12564 -0.00002 0.00000 -0.00005 -0.00005 2.12558 A49 2.28269 0.00000 0.00000 -0.00046 -0.00046 2.28223 D1 -0.61903 0.00002 0.00000 0.00237 0.00237 -0.61666 D2 2.96754 0.00000 0.00000 -0.00173 -0.00173 2.96581 D3 1.13064 0.00005 0.00000 0.00108 0.00108 1.13172 D4 2.77627 0.00001 0.00000 0.00135 0.00135 2.77762 D5 0.07965 -0.00001 0.00000 -0.00275 -0.00275 0.07690 D6 -1.75725 0.00003 0.00000 0.00006 0.00006 -1.75719 D7 0.00047 -0.00002 0.00000 -0.00100 -0.00100 -0.00053 D8 -2.89115 -0.00001 0.00000 0.00231 0.00231 -2.88885 D9 2.88912 0.00001 0.00000 0.00004 0.00004 2.88916 D10 -0.00250 0.00002 0.00000 0.00334 0.00334 0.00084 D11 2.77309 0.00005 0.00000 -0.00554 -0.00555 2.76755 D12 -1.50934 0.00002 0.00000 -0.00625 -0.00626 -1.51560 D13 0.58923 0.00000 0.00000 -0.00634 -0.00634 0.58289 D14 -0.80335 0.00004 0.00000 -0.00174 -0.00174 -0.80509 D15 1.19740 0.00001 0.00000 -0.00245 -0.00245 1.19495 D16 -2.98722 -0.00001 0.00000 -0.00253 -0.00253 -2.98975 D17 0.97631 -0.00005 0.00000 -0.00357 -0.00357 0.97274 D18 2.97706 -0.00008 0.00000 -0.00428 -0.00428 2.97278 D19 -1.20756 -0.00010 0.00000 -0.00437 -0.00436 -1.21192 D20 -0.97616 -0.00009 0.00000 -0.00661 -0.00660 -0.98276 D21 3.06188 -0.00008 0.00000 -0.00509 -0.00509 3.05679 D22 0.96273 -0.00016 0.00000 -0.00673 -0.00673 0.95600 D23 1.13293 -0.00005 0.00000 -0.00527 -0.00526 1.12767 D24 -1.11221 -0.00003 0.00000 -0.00375 -0.00375 -1.11596 D25 3.07182 -0.00012 0.00000 -0.00539 -0.00539 3.06643 D26 -3.09435 -0.00002 0.00000 -0.00530 -0.00529 -3.09964 D27 0.94369 0.00000 0.00000 -0.00378 -0.00378 0.93991 D28 -1.15546 -0.00009 0.00000 -0.00542 -0.00542 -1.16088 D29 0.61552 -0.00004 0.00000 0.00260 0.00259 0.61811 D30 -2.77672 -0.00008 0.00000 -0.00090 -0.00090 -2.77762 D31 -2.96539 -0.00004 0.00000 -0.00162 -0.00162 -2.96701 D32 -0.07444 -0.00007 0.00000 -0.00511 -0.00512 -0.07956 D33 -1.13238 0.00001 0.00000 0.00050 0.00051 -1.13188 D34 1.75856 -0.00002 0.00000 -0.00299 -0.00299 1.75558 D35 -0.57938 0.00002 0.00000 -0.00666 -0.00666 -0.58604 D36 -2.76510 0.00001 0.00000 -0.00561 -0.00560 -2.77070 D37 1.51841 0.00001 0.00000 -0.00591 -0.00591 1.51250 D38 2.99173 0.00001 0.00000 -0.00281 -0.00281 2.98892 D39 0.80601 0.00000 0.00000 -0.00175 -0.00175 0.80426 D40 -1.19366 0.00000 0.00000 -0.00205 -0.00206 -1.19572 D41 1.21369 0.00005 0.00000 -0.00379 -0.00380 1.20989 D42 -0.97203 0.00004 0.00000 -0.00274 -0.00274 -0.97477 D43 -2.97170 0.00004 0.00000 -0.00304 -0.00304 -2.97475 D44 0.99046 -0.00011 0.00000 -0.00647 -0.00648 0.98398 D45 -3.05012 -0.00003 0.00000 -0.00405 -0.00405 -3.05417 D46 -0.94969 -0.00001 0.00000 -0.00537 -0.00537 -0.95506 D47 -1.12087 0.00002 0.00000 -0.00489 -0.00490 -1.12577 D48 1.12173 0.00010 0.00000 -0.00247 -0.00247 1.11926 D49 -3.06102 0.00012 0.00000 -0.00379 -0.00379 -3.06481 D50 3.10663 -0.00002 0.00000 -0.00492 -0.00492 3.10171 D51 -0.93396 0.00006 0.00000 -0.00249 -0.00249 -0.93645 D52 1.16648 0.00007 0.00000 -0.00382 -0.00382 1.16266 D53 -0.00648 0.00004 0.00000 0.00840 0.00840 0.00192 D54 2.17292 0.00002 0.00000 0.00733 0.00733 2.18025 D55 -2.08057 0.00001 0.00000 0.00742 0.00742 -2.07315 D56 -2.18412 -0.00001 0.00000 0.00768 0.00768 -2.17644 D57 -0.00472 -0.00003 0.00000 0.00661 0.00661 0.00189 D58 2.02497 -0.00004 0.00000 0.00671 0.00671 2.03168 D59 2.06896 0.00000 0.00000 0.00807 0.00808 2.07704 D60 -2.03482 -0.00001 0.00000 0.00701 0.00701 -2.02782 D61 -0.00513 -0.00003 0.00000 0.00710 0.00710 0.00197 D62 -0.16229 0.00005 0.00000 0.00347 0.00347 -0.15882 D63 2.98765 0.00003 0.00000 0.00264 0.00265 2.99029 D64 0.16109 -0.00005 0.00000 -0.00220 -0.00221 0.15889 D65 -2.98806 -0.00002 0.00000 -0.00222 -0.00222 -2.99028 D66 -0.00738 0.00005 0.00000 0.00677 0.00677 -0.00061 D67 -1.80098 0.00008 0.00000 0.00244 0.00244 -1.79854 D68 1.81533 0.00006 0.00000 0.00450 0.00450 1.81983 D69 1.79284 -0.00002 0.00000 0.00222 0.00222 1.79506 D70 -0.00075 0.00000 0.00000 -0.00211 -0.00211 -0.00286 D71 -2.66763 -0.00001 0.00000 -0.00005 -0.00005 -2.66768 D72 -1.82472 -0.00002 0.00000 0.00439 0.00439 -1.82033 D73 2.66487 0.00001 0.00000 0.00006 0.00006 2.66493 D74 -0.00201 -0.00001 0.00000 0.00212 0.00212 0.00011 D75 -1.83641 0.00008 0.00000 -0.00019 -0.00018 -1.83659 D76 1.29582 0.00010 0.00000 0.00073 0.00074 1.29656 D77 0.09955 -0.00004 0.00000 -0.00354 -0.00354 0.09601 D78 -3.05140 -0.00002 0.00000 -0.00262 -0.00262 -3.05402 D79 2.80281 -0.00005 0.00000 -0.00202 -0.00202 2.80079 D80 -0.34814 -0.00003 0.00000 -0.00110 -0.00110 -0.34924 D81 1.83636 0.00006 0.00000 0.00252 0.00252 1.83888 D82 -1.29674 0.00002 0.00000 0.00253 0.00253 -1.29421 D83 -0.09620 0.00005 0.00000 -0.00001 -0.00001 -0.09621 D84 3.05388 0.00001 0.00000 0.00000 0.00000 3.05388 D85 -2.80011 0.00001 0.00000 0.00111 0.00111 -2.79900 D86 0.34997 -0.00003 0.00000 0.00112 0.00112 0.35109 Item Value Threshold Converged? Maximum Force 0.000955 0.000015 NO RMS Force 0.000130 0.000010 NO Maximum Displacement 0.014510 0.000060 NO RMS Displacement 0.004240 0.000040 NO Predicted change in Energy=-8.667240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995287 1.092000 0.640660 2 6 0 0.342472 0.895362 0.311777 3 6 0 -0.621484 3.449856 0.379178 4 6 0 -1.490424 2.404270 0.674924 5 1 0 -1.570570 0.285983 1.088139 6 1 0 -2.446418 2.607924 1.149545 7 6 0 1.003411 1.798342 -0.709081 8 1 0 2.091742 1.783250 -0.587879 9 1 0 0.809017 1.361719 -1.697608 10 6 0 0.452452 3.255282 -0.671693 11 1 0 1.261001 3.980893 -0.533396 12 1 0 -0.000636 3.497285 -1.642123 13 1 0 -0.945734 4.471815 0.561138 14 1 0 0.776767 -0.093042 0.442448 15 8 0 -0.361349 2.000740 3.715031 16 6 0 1.299483 1.925391 2.094184 17 6 0 0.805563 3.229056 2.127177 18 1 0 2.274530 1.612927 1.745503 19 1 0 1.323416 4.124709 1.811552 20 6 0 0.613490 1.162747 3.160249 21 8 0 0.776001 0.037223 3.548795 22 6 0 -0.195510 3.297670 3.214681 23 8 0 -0.812521 4.229929 3.655479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391556 0.000000 3 C 2.401580 2.731152 0.000000 4 C 1.402993 2.401705 1.391320 0.000000 5 H 1.086670 2.152628 3.378384 2.159702 0.000000 6 H 2.159346 3.378258 2.152370 1.086583 2.482397 7 C 2.513068 1.514716 2.559705 2.915791 3.484625 8 H 3.393653 2.158164 3.327818 3.848669 4.296903 9 H 2.965764 2.114895 3.274094 3.464571 3.818380 10 C 2.915134 2.559010 1.515100 2.512442 4.000795 11 H 3.849019 3.328441 2.158366 3.393541 4.929456 12 H 3.462054 3.271919 2.115032 2.963588 4.497942 13 H 3.381113 3.809550 1.087496 2.141115 4.264896 14 H 2.140978 1.087487 3.809361 3.380942 2.463852 15 O 3.267942 3.646829 3.646303 3.268011 3.362019 16 C 2.841345 2.270199 2.992550 3.166576 3.454995 17 C 3.165406 2.992700 2.267315 2.839166 3.922663 18 H 3.490522 2.510641 3.691619 3.993400 4.120400 19 H 3.993081 3.693272 2.507939 3.488485 4.861512 20 C 2.990234 2.873802 3.806624 3.484921 3.135677 21 O 3.564725 3.376779 4.862664 4.358753 3.409268 22 C 3.482845 3.806227 2.871358 2.987530 3.934874 23 O 4.355357 4.861449 3.373300 3.560378 4.766611 6 7 8 9 10 6 H 0.000000 7 C 4.001404 0.000000 8 H 4.928856 1.095163 0.000000 9 H 4.500795 1.098004 1.747733 0.000000 10 C 3.484168 1.558085 2.204807 2.182939 0.000000 11 H 4.296777 2.204711 2.350050 2.901681 1.095166 12 H 3.816571 2.182908 2.902997 2.284570 1.097993 13 H 2.464216 3.544020 4.216026 4.225373 2.225926 14 H 4.264285 2.225919 2.512211 2.587896 3.543693 15 O 3.361236 4.634253 4.957822 5.574474 4.634597 16 C 3.923005 2.821719 2.800240 3.864708 3.183731 17 C 3.452093 3.182836 3.334087 4.256282 2.821178 18 H 4.861330 2.770398 2.346720 3.750446 3.443854 19 H 4.117103 3.444993 3.439480 4.495879 2.771459 20 C 3.936306 3.940525 4.076606 4.865860 4.369029 21 O 4.769580 4.613325 4.678874 5.411111 5.317246 22 C 3.131633 4.368216 4.688759 5.374715 3.940248 23 O 3.402973 5.315976 5.694477 6.285821 4.612429 11 12 13 14 15 11 H 0.000000 12 H 1.747822 0.000000 13 H 2.511710 2.587909 0.000000 14 H 4.217072 4.223770 4.880472 0.000000 15 O 4.960057 5.573944 4.049044 4.048337 0.000000 16 C 3.336278 4.256895 3.724984 2.659988 2.321892 17 C 2.802023 3.863874 2.657812 3.724979 2.322008 18 H 3.439169 4.494796 4.466101 2.617551 3.313201 19 H 2.350183 3.751619 2.614012 4.467963 3.312538 20 C 4.690868 5.374941 4.487370 2.998351 1.400117 21 O 5.696670 6.286559 5.617479 3.109077 2.275214 22 C 4.078763 4.864809 2.997123 4.486371 1.399957 23 O 4.680618 5.409298 3.106638 5.615824 2.275167 16 17 18 19 20 16 C 0.000000 17 C 1.394485 0.000000 18 H 1.081633 2.217073 0.000000 19 H 2.217534 1.081659 2.686639 0.000000 20 C 1.479428 2.318138 2.227829 3.331096 0.000000 21 O 2.440308 3.494234 2.824941 4.474955 1.201741 22 C 2.318117 1.479703 3.331357 2.227083 2.283713 23 O 3.494151 2.440420 4.475107 2.823714 3.418533 21 22 23 21 O 0.000000 22 C 3.418477 0.000000 23 O 4.484815 1.201711 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 -0.932462 -0.699885 1.461889 2 6 0 -1.310612 -1.365812 0.300006 3 6 0 -1.310916 1.365338 0.296036 4 6 0 -0.932980 0.703106 1.459816 5 1 0 -0.426158 -1.238465 2.258406 6 1 0 -0.426309 1.243928 2.254460 7 6 0 -2.397116 -0.781107 -0.578627 8 1 0 -2.322940 -1.177828 -1.596709 9 1 0 -3.356583 -1.144812 -0.187788 10 6 0 -2.398289 0.776977 -0.579737 11 1 0 -2.326634 1.172218 -1.598579 12 1 0 -3.357533 1.139758 -0.187524 13 1 0 -1.159009 2.440047 0.228427 14 1 0 -1.156711 -2.440419 0.235496 15 8 0 2.069525 0.000957 0.377298 16 6 0 0.382542 -0.697979 -1.056842 17 6 0 0.381070 0.696505 -1.056946 18 1 0 0.005412 -1.344156 -1.837967 19 1 0 0.005031 1.342483 -1.838798 20 6 0 1.509238 -1.141504 -0.206815 21 8 0 1.938264 -2.241624 0.016467 22 6 0 1.507237 1.142207 -0.206876 23 8 0 1.934108 2.243189 0.016128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240058 0.8479204 0.6468064 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3812075610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 -0.000029 -0.000404 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683394936 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0092 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 0.000298712 -0.000186491 -0.000135295 2 6 -0.000170814 -0.000043288 0.000248104 3 6 0.000180141 -0.000033479 -0.000054063 4 6 -0.000095923 0.000101682 0.000076248 5 1 0.000016719 0.000012998 0.000003860 6 1 -0.000063442 0.000029400 -0.000006234 7 6 -0.000034659 0.000055404 -0.000034996 8 1 -0.000015550 -0.000006443 0.000000726 9 1 -0.000011825 0.000009491 -0.000012900 10 6 -0.000014918 0.000046255 0.000016222 11 1 -0.000007180 -0.000008026 0.000000621 12 1 -0.000000002 -0.000005248 -0.000007874 13 1 -0.000014937 -0.000017804 0.000015865 14 1 0.000009939 -0.000004517 -0.000036531 15 8 -0.000010056 0.000007542 -0.000057394 16 6 -0.000266842 0.000454580 -0.000104469 17 6 -0.000012023 -0.000337485 0.000091188 18 1 -0.000003512 -0.000052390 0.000054660 19 1 0.000049607 -0.000032186 -0.000020180 20 6 0.000067897 0.000000021 -0.000035722 21 8 0.000004476 -0.000009474 -0.000000881 22 6 0.000123428 -0.000018423 -0.000018906 23 8 -0.000029238 0.000037882 0.000017951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454580 RMS 0.000105100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326843 RMS 0.000042940 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03021 -0.00115 0.00287 0.00695 0.00876 Eigenvalues --- 0.01304 0.01406 0.01724 0.02027 0.02254 Eigenvalues --- 0.02296 0.02627 0.02680 0.02992 0.03508 Eigenvalues --- 0.03555 0.03689 0.03808 0.03918 0.04236 Eigenvalues --- 0.04287 0.04470 0.04665 0.04940 0.06051 Eigenvalues --- 0.06359 0.06871 0.07047 0.07354 0.07998 Eigenvalues --- 0.09912 0.10298 0.10695 0.11547 0.11711 Eigenvalues --- 0.12075 0.13996 0.16649 0.18325 0.20342 Eigenvalues --- 0.21190 0.22924 0.23442 0.25172 0.25327 Eigenvalues --- 0.25891 0.26994 0.28476 0.28683 0.28916 Eigenvalues --- 0.29073 0.29295 0.29424 0.29529 0.29754 Eigenvalues --- 0.29831 0.30083 0.30276 0.36417 0.39002 Eigenvalues --- 0.40126 0.75176 0.76135 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D4 D1 1 -0.58015 -0.52277 0.15047 -0.14843 -0.14682 D73 D80 D79 D85 D13 1 -0.14220 -0.13976 -0.13718 0.13561 0.13123 RFO step: Lambda0=1.880954002D-09 Lambda=-1.15424878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06827726 RMS(Int)= 0.00248606 Iteration 2 RMS(Cart)= 0.00314056 RMS(Int)= 0.00061692 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00061691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 -0.00024 0.00000 -0.00889 -0.00875 2.62091 R2 2.65127 0.00016 0.00000 0.01215 0.01252 2.66379 R3 2.05351 -0.00002 0.00000 -0.00139 -0.00139 2.05212 R4 2.86240 0.00004 0.00000 0.00768 0.00772 2.87012 R5 2.05505 0.00000 0.00000 0.00060 0.00060 2.05565 R6 4.29006 -0.00005 0.00000 0.00969 0.00963 4.29968 R7 2.62921 0.00004 0.00000 0.00435 0.00455 2.63377 R8 2.86312 -0.00007 0.00000 -0.00469 -0.00474 2.85839 R9 2.05507 -0.00001 0.00000 -0.00029 -0.00029 2.05478 R10 4.28460 -0.00002 0.00000 -0.03428 -0.03443 4.25017 R11 2.05335 0.00006 0.00000 0.00125 0.00125 2.05460 R12 2.06956 -0.00001 0.00000 -0.00021 -0.00021 2.06934 R13 2.07493 0.00001 0.00000 -0.00003 -0.00003 2.07490 R14 2.94435 -0.00005 0.00000 -0.00265 -0.00264 2.94171 R15 2.06956 -0.00001 0.00000 -0.00118 -0.00118 2.06838 R16 2.07491 0.00001 0.00000 0.00047 0.00047 2.07537 R17 2.64584 -0.00004 0.00000 0.00290 0.00320 2.64904 R18 2.64554 -0.00004 0.00000 -0.00079 -0.00053 2.64500 R19 2.63519 -0.00033 0.00000 -0.01759 -0.01830 2.61689 R20 2.04399 -0.00001 0.00000 -0.00003 -0.00003 2.04396 R21 2.79571 -0.00007 0.00000 -0.00464 -0.00472 2.79099 R22 2.04404 0.00000 0.00000 0.00133 0.00133 2.04537 R23 2.79623 -0.00007 0.00000 -0.00356 -0.00369 2.79254 R24 2.27096 0.00001 0.00000 -0.00015 -0.00015 2.27081 R25 2.27091 0.00005 0.00000 0.00101 0.00101 2.27192 A1 2.06828 0.00002 0.00000 0.00233 0.00157 2.06984 A2 2.09606 -0.00001 0.00000 -0.00248 -0.00209 2.09397 A3 2.09079 -0.00001 0.00000 0.00018 0.00053 2.09133 A4 2.08808 0.00001 0.00000 0.01700 0.01581 2.10389 A5 2.07596 0.00000 0.00000 0.00635 0.00651 2.08247 A6 1.72701 0.00000 0.00000 -0.00827 -0.00781 1.71920 A7 2.03593 -0.00001 0.00000 -0.01372 -0.01292 2.02301 A8 1.64559 -0.00002 0.00000 -0.02930 -0.02990 1.61569 A9 1.72105 0.00004 0.00000 0.01483 0.01494 1.73599 A10 2.08704 0.00003 0.00000 -0.01267 -0.01389 2.07315 A11 2.07651 -0.00001 0.00000 -0.00569 -0.00571 2.07081 A12 1.72746 -0.00003 0.00000 0.01635 0.01660 1.74406 A13 2.03541 -0.00002 0.00000 0.00331 0.00390 2.03931 A14 1.64696 0.00003 0.00000 0.01877 0.01831 1.66528 A15 1.72155 0.00001 0.00000 -0.00035 -0.00008 1.72147 A16 2.06839 -0.00007 0.00000 -0.00792 -0.00865 2.05973 A17 2.09033 0.00005 0.00000 0.00611 0.00642 2.09675 A18 2.09611 0.00002 0.00000 0.00565 0.00593 2.10204 A19 1.92924 -0.00001 0.00000 -0.01229 -0.01128 1.91797 A20 1.86759 0.00000 0.00000 0.01072 0.01181 1.87940 A21 1.96814 0.00003 0.00000 0.00261 -0.00079 1.96735 A22 1.84429 0.00001 0.00000 -0.00294 -0.00342 1.84087 A23 1.94082 -0.00003 0.00000 0.00040 0.00140 1.94222 A24 1.90799 0.00001 0.00000 0.00175 0.00266 1.91065 A25 1.96858 -0.00003 0.00000 -0.00330 -0.00683 1.96176 A26 1.92905 0.00001 0.00000 0.01013 0.01141 1.94046 A27 1.86734 0.00001 0.00000 -0.01007 -0.00918 1.85816 A28 1.94068 0.00000 0.00000 -0.00220 -0.00113 1.93956 A29 1.90795 0.00001 0.00000 0.00079 0.00172 1.90967 A30 1.84443 0.00000 0.00000 0.00476 0.00426 1.84869 A31 1.90750 -0.00005 0.00000 -0.00205 -0.00199 1.90551 A32 1.86861 0.00007 0.00000 -0.00442 -0.00586 1.86275 A33 1.56664 -0.00001 0.00000 -0.02809 -0.02743 1.53921 A34 1.70762 -0.00006 0.00000 0.02495 0.02572 1.73334 A35 2.21054 0.00000 0.00000 0.01523 0.01493 2.22546 A36 1.87616 0.00005 0.00000 0.00549 0.00559 1.88175 A37 2.09598 -0.00005 0.00000 -0.01591 -0.01569 2.08029 A38 1.87102 0.00000 0.00000 0.00981 0.00853 1.87954 A39 1.56653 0.00001 0.00000 0.02555 0.02619 1.59272 A40 1.70751 0.00000 0.00000 -0.02073 -0.02002 1.68748 A41 2.21134 -0.00004 0.00000 -0.01534 -0.01571 2.19562 A42 1.87587 0.00004 0.00000 0.00150 0.00165 1.87752 A43 2.09434 0.00000 0.00000 0.00530 0.00543 2.09978 A44 1.87532 -0.00003 0.00000 -0.00389 -0.00424 1.87108 A45 2.12539 0.00002 0.00000 0.00131 0.00148 2.12687 A46 2.28244 0.00001 0.00000 0.00262 0.00279 2.28523 A47 1.87534 -0.00002 0.00000 -0.00259 -0.00302 1.87231 A48 2.12558 0.00001 0.00000 0.00122 0.00142 2.12701 A49 2.28223 0.00001 0.00000 0.00133 0.00154 2.28377 D1 -0.61666 -0.00001 0.00000 0.01848 0.01898 -0.59768 D2 2.96581 0.00001 0.00000 -0.00219 -0.00229 2.96352 D3 1.13172 -0.00004 0.00000 -0.01666 -0.01722 1.11450 D4 2.77762 0.00001 0.00000 0.01830 0.01884 2.79646 D5 0.07690 0.00002 0.00000 -0.00236 -0.00243 0.07447 D6 -1.75719 -0.00002 0.00000 -0.01683 -0.01736 -1.77455 D7 -0.00053 0.00001 0.00000 0.02855 0.02848 0.02795 D8 -2.88885 0.00001 0.00000 0.01092 0.01091 -2.87794 D9 2.88916 -0.00001 0.00000 0.02833 0.02823 2.91739 D10 0.00084 -0.00001 0.00000 0.01069 0.01066 0.01150 D11 2.76755 0.00001 0.00000 -0.12048 -0.12096 2.64658 D12 -1.51560 0.00001 0.00000 -0.12428 -0.12430 -1.63990 D13 0.58289 0.00003 0.00000 -0.11343 -0.11355 0.46933 D14 -0.80509 0.00000 0.00000 -0.09556 -0.09590 -0.90099 D15 1.19495 0.00000 0.00000 -0.09936 -0.09924 1.09571 D16 -2.98975 0.00002 0.00000 -0.08851 -0.08849 -3.07824 D17 0.97274 0.00003 0.00000 -0.09673 -0.09665 0.87609 D18 2.97278 0.00003 0.00000 -0.10053 -0.09999 2.87279 D19 -1.21192 0.00005 0.00000 -0.08968 -0.08924 -1.30116 D20 -0.98276 -0.00002 0.00000 -0.06708 -0.06703 -1.04979 D21 3.05679 -0.00002 0.00000 -0.07144 -0.07141 2.98539 D22 0.95600 0.00003 0.00000 -0.05281 -0.05271 0.90329 D23 1.12767 -0.00002 0.00000 -0.05780 -0.05855 1.06912 D24 -1.11596 -0.00002 0.00000 -0.06215 -0.06292 -1.17888 D25 3.06643 0.00003 0.00000 -0.04352 -0.04423 3.02221 D26 -3.09964 -0.00003 0.00000 -0.07558 -0.07583 3.10772 D27 0.93991 -0.00003 0.00000 -0.07993 -0.08020 0.85971 D28 -1.16088 0.00002 0.00000 -0.06131 -0.06150 -1.22238 D29 0.61811 0.00002 0.00000 0.02157 0.02106 0.63917 D30 -2.77762 0.00003 0.00000 0.03933 0.03876 -2.73886 D31 -2.96701 0.00001 0.00000 -0.01502 -0.01493 -2.98194 D32 -0.07956 0.00002 0.00000 0.00274 0.00277 -0.07679 D33 -1.13188 0.00000 0.00000 -0.00714 -0.00664 -1.13852 D34 1.75558 0.00001 0.00000 0.01062 0.01105 1.76663 D35 -0.58604 -0.00001 0.00000 -0.11822 -0.11802 -0.70406 D36 -2.77070 0.00000 0.00000 -0.12070 -0.12022 -2.89093 D37 1.51250 -0.00001 0.00000 -0.12592 -0.12592 1.38659 D38 2.98892 0.00000 0.00000 -0.08036 -0.08039 2.90853 D39 0.80426 0.00001 0.00000 -0.08284 -0.08260 0.72166 D40 -1.19572 0.00000 0.00000 -0.08805 -0.08829 -1.28401 D41 1.20989 -0.00003 0.00000 -0.09049 -0.09085 1.11905 D42 -0.97477 -0.00001 0.00000 -0.09297 -0.09305 -1.06782 D43 -2.97475 -0.00002 0.00000 -0.09819 -0.09874 -3.07349 D44 0.98398 0.00003 0.00000 -0.06687 -0.06687 0.91711 D45 -3.05417 -0.00001 0.00000 -0.07094 -0.07092 -3.12509 D46 -0.95506 -0.00001 0.00000 -0.06313 -0.06312 -1.01817 D47 -1.12577 0.00000 0.00000 -0.06115 -0.06029 -1.18606 D48 1.11926 -0.00004 0.00000 -0.06522 -0.06433 1.05493 D49 -3.06481 -0.00004 0.00000 -0.05741 -0.05653 -3.12134 D50 3.10171 0.00001 0.00000 -0.06846 -0.06826 3.03344 D51 -0.93645 -0.00003 0.00000 -0.07253 -0.07231 -1.00876 D52 1.16266 -0.00003 0.00000 -0.06472 -0.06451 1.09816 D53 0.00192 0.00000 0.00000 0.15245 0.15217 0.15409 D54 2.18025 -0.00001 0.00000 0.16164 0.16120 2.34145 D55 -2.07315 -0.00001 0.00000 0.16665 0.16678 -1.90637 D56 -2.17644 0.00001 0.00000 0.16644 0.16660 -2.00983 D57 0.00189 0.00000 0.00000 0.17564 0.17563 0.17753 D58 2.03168 0.00000 0.00000 0.18064 0.18121 2.21290 D59 2.07704 0.00002 0.00000 0.16873 0.16834 2.24538 D60 -2.02782 0.00000 0.00000 0.17792 0.17737 -1.85045 D61 0.00197 0.00001 0.00000 0.18293 0.18295 0.18492 D62 -0.15882 -0.00002 0.00000 0.00087 0.00103 -0.15779 D63 2.99029 -0.00002 0.00000 -0.00404 -0.00377 2.98652 D64 0.15889 0.00002 0.00000 0.01710 0.01680 0.17569 D65 -2.99028 0.00001 0.00000 0.01154 0.01120 -2.97909 D66 -0.00061 -0.00003 0.00000 0.07623 0.07632 0.07570 D67 -1.79854 -0.00002 0.00000 0.04131 0.04208 -1.75646 D68 1.81983 -0.00002 0.00000 0.05754 0.05792 1.87775 D69 1.79506 0.00001 0.00000 0.04236 0.04170 1.83676 D70 -0.00286 0.00002 0.00000 0.00744 0.00746 0.00460 D71 -2.66768 0.00002 0.00000 0.02367 0.02331 -2.64438 D72 -1.82033 -0.00001 0.00000 0.04787 0.04760 -1.77273 D73 2.66493 0.00000 0.00000 0.01295 0.01336 2.67829 D74 0.00011 0.00000 0.00000 0.02918 0.02920 0.02932 D75 -1.83659 -0.00005 0.00000 -0.02561 -0.02478 -1.86137 D76 1.29656 -0.00005 0.00000 -0.02011 -0.01939 1.27716 D77 0.09601 0.00002 0.00000 -0.01922 -0.01933 0.07669 D78 -3.05402 0.00002 0.00000 -0.01372 -0.01394 -3.06796 D79 2.80079 0.00001 0.00000 -0.00461 -0.00476 2.79603 D80 -0.34924 0.00001 0.00000 0.00089 0.00062 -0.34862 D81 1.83888 -0.00001 0.00000 -0.02654 -0.02741 1.81146 D82 -1.29421 0.00000 0.00000 -0.02029 -0.02111 -1.31533 D83 -0.09621 -0.00002 0.00000 -0.02948 -0.02930 -0.12551 D84 3.05388 0.00000 0.00000 -0.02323 -0.02300 3.03088 D85 -2.79900 0.00000 0.00000 -0.00793 -0.00770 -2.80670 D86 0.35109 0.00001 0.00000 -0.00168 -0.00140 0.34969 Item Value Threshold Converged? Maximum Force 0.000327 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.309097 0.000060 NO RMS Displacement 0.068308 0.000040 NO Predicted change in Energy=-3.413390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987919 1.070210 0.612318 2 6 0 0.347341 0.891852 0.282423 3 6 0 -0.624958 3.437531 0.414657 4 6 0 -1.491674 2.383858 0.699364 5 1 0 -1.560318 0.243941 1.023279 6 1 0 -2.445651 2.571497 1.186013 7 6 0 1.038598 1.843022 -0.678929 8 1 0 2.108571 1.890833 -0.450887 9 1 0 0.972584 1.407141 -1.684528 10 6 0 0.398326 3.261926 -0.685337 11 1 0 1.165581 4.041199 -0.639787 12 1 0 -0.133780 3.418070 -1.633289 13 1 0 -0.953085 4.453144 0.622457 14 1 0 0.791105 -0.097089 0.373989 15 8 0 -0.376827 2.059929 3.713923 16 6 0 1.279704 1.890258 2.101996 17 6 0 0.839101 3.203088 2.105810 18 1 0 2.240100 1.518846 1.770959 19 1 0 1.404418 4.061645 1.766981 20 6 0 0.556437 1.167756 3.167923 21 8 0 0.664025 0.039422 3.567016 22 6 0 -0.141452 3.341458 3.202673 23 8 0 -0.700817 4.311795 3.639653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386925 0.000000 3 C 2.403127 2.728247 0.000000 4 C 1.409616 2.404557 1.393730 0.000000 5 H 1.085933 2.146583 3.382948 2.165382 0.000000 6 H 2.169786 3.382083 2.158686 1.087247 2.495559 7 C 2.524149 1.518801 2.550648 2.931633 3.494129 8 H 3.375215 2.153517 3.257855 3.811550 4.283242 9 H 3.038519 2.127287 3.328844 3.565037 3.885981 10 C 2.899863 2.560549 1.512592 2.502100 3.982950 11 H 3.877126 3.382067 2.163861 3.406040 4.961399 12 H 3.359278 3.206744 2.106115 2.890457 4.378066 13 H 3.383129 3.806511 1.087344 2.139612 4.271625 14 H 2.141101 1.087804 3.807943 3.387041 2.463142 15 O 3.312541 3.696486 3.583923 3.230383 3.455145 16 C 2.834384 2.275293 2.978070 3.145084 3.455389 17 C 3.180832 2.984690 2.249095 2.842840 3.960510 18 H 3.458877 2.488252 3.705329 3.977776 4.077694 19 H 4.000651 3.656352 2.517273 3.513136 4.890564 20 C 2.987585 2.906192 3.758729 3.430370 3.151758 21 O 3.538599 3.408148 4.811028 4.285656 3.385282 22 C 3.547536 3.842830 2.831261 3.001108 4.044447 23 O 4.444666 4.905674 3.342258 3.603844 4.912392 6 7 8 9 10 6 H 0.000000 7 C 4.018541 0.000000 8 H 4.887093 1.095049 0.000000 9 H 4.613032 1.097989 1.745364 0.000000 10 C 3.473737 1.556688 2.204496 2.183662 0.000000 11 H 4.305178 2.202190 2.355630 2.840245 1.094541 12 H 3.742980 2.183128 2.959505 2.295757 1.098240 13 H 2.466971 3.531733 4.134155 4.278845 2.226126 14 H 4.272859 2.221243 2.523484 2.556000 3.543929 15 O 3.306366 4.620348 4.852982 5.602706 4.625921 16 C 3.896329 2.791757 2.684070 3.829555 3.229168 17 C 3.469081 3.105535 3.141698 4.196416 2.826348 18 H 4.838026 2.747844 2.256606 3.682318 3.530418 19 H 4.169064 3.322437 3.182325 4.375590 2.768688 20 C 3.861474 3.935318 4.003466 4.876142 4.388412 21 O 4.663760 4.628318 4.653813 5.435493 5.342063 22 C 3.157386 4.324888 4.529395 5.372839 3.926106 23 O 3.477561 5.269777 5.521434 6.291597 4.584308 11 12 13 14 15 11 H 0.000000 12 H 1.750336 0.000000 13 H 2.500340 2.613624 0.000000 14 H 4.277079 4.152219 4.879401 0.000000 15 O 5.025857 5.522345 3.951798 4.143905 0.000000 16 C 3.486681 4.276038 3.707124 2.678486 2.317583 17 C 2.889172 3.869570 2.641004 3.727288 2.317611 18 H 3.650829 4.564128 4.486155 2.581155 3.303965 19 H 2.418676 3.787094 2.649722 4.428504 3.312142 20 C 4.808990 5.347144 4.421744 3.075869 1.401810 21 O 5.827775 6.252594 5.546748 3.198470 2.277587 22 C 4.118552 4.836575 2.924398 4.549145 1.399676 23 O 4.676565 5.378122 3.031021 5.685829 2.276266 16 17 18 19 20 16 C 0.000000 17 C 1.384800 0.000000 18 H 1.081616 2.216212 0.000000 19 H 2.200616 1.082362 2.676603 0.000000 20 C 1.476930 2.313128 2.215738 3.325102 0.000000 21 O 2.439454 3.489206 2.810432 4.468398 1.201661 22 C 2.310228 1.477749 3.323178 2.229259 2.283251 23 O 3.485785 2.439929 4.465599 2.828691 3.418801 21 22 23 21 O 0.000000 22 C 3.418330 0.000000 23 O 4.485671 1.202246 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 -0.976254 -0.789301 1.426004 2 6 0 -1.360221 -1.374750 0.228765 3 6 0 -1.256881 1.348174 0.364180 4 6 0 -0.904054 0.616681 1.496839 5 1 0 -0.516924 -1.393494 2.202675 6 1 0 -0.380829 1.095547 2.320872 7 6 0 -2.378014 -0.695639 -0.671047 8 1 0 -2.199391 -0.976832 -1.714194 9 1 0 -3.366918 -1.103215 -0.422992 10 6 0 -2.396027 0.851299 -0.498024 11 1 0 -2.406848 1.356777 -1.468794 12 1 0 -3.323332 1.151265 0.008195 13 1 0 -1.063492 2.418129 0.353464 14 1 0 -1.260578 -2.451010 0.106080 15 8 0 2.065716 0.004850 0.382612 16 6 0 0.386927 -0.688262 -1.056990 17 6 0 0.373216 0.696384 -1.041659 18 1 0 0.024015 -1.341865 -1.838650 19 1 0 -0.014681 1.334425 -1.825207 20 6 0 1.504101 -1.138608 -0.202335 21 8 0 1.929791 -2.239819 0.021517 22 6 0 1.508383 1.144631 -0.208466 23 8 0 1.942233 2.245795 0.002739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239458 0.8498287 0.6483866 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9985929832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015344 0.001000 0.004275 Ang= -1.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682804939 A.U. after 14 cycles NFock= 14 Conv=0.49D-09 -V/T= 2.0092 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 -0.004988925 0.004837430 0.000895866 2 6 0.004331971 0.001279346 -0.002314571 3 6 -0.003863509 0.000306585 0.000631263 4 6 0.003375334 -0.002863189 -0.001312510 5 1 -0.000342809 -0.000282788 0.000397028 6 1 0.000782231 -0.000440303 0.000209015 7 6 -0.000474865 -0.000730556 -0.000191926 8 1 0.000279324 0.000199294 -0.000709610 9 1 -0.000595043 -0.000014372 0.000149102 10 6 0.000753864 -0.001637951 -0.000381668 11 1 0.000148689 0.000129868 0.000511123 12 1 0.000446962 -0.000057053 -0.000191450 13 1 0.000203461 0.000274546 0.000014818 14 1 -0.000600539 -0.000082616 0.000682708 15 8 0.000010202 -0.000497225 0.000798167 16 6 0.003747794 -0.009568549 0.000104404 17 6 0.000469525 0.007068592 -0.000866433 18 1 0.000197806 0.001188658 -0.000264818 19 1 -0.001016927 0.000529319 0.000154421 20 6 -0.001057455 0.000717877 0.001377444 21 8 -0.000212086 0.000127776 -0.000066534 22 6 -0.002236476 0.000402178 0.000736930 23 8 0.000641471 -0.000886868 -0.000362767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568549 RMS 0.002051506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006305716 RMS 0.000845291 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 26 27 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03064 0.00088 0.00156 0.00670 0.00861 Eigenvalues --- 0.01314 0.01361 0.01702 0.02024 0.02233 Eigenvalues --- 0.02302 0.02624 0.02701 0.03028 0.03516 Eigenvalues --- 0.03543 0.03767 0.03832 0.03918 0.04225 Eigenvalues --- 0.04282 0.04464 0.04643 0.04940 0.06100 Eigenvalues --- 0.06360 0.06860 0.06973 0.07356 0.07973 Eigenvalues --- 0.09916 0.10331 0.10672 0.11534 0.11715 Eigenvalues --- 0.12090 0.13986 0.16743 0.18298 0.20352 Eigenvalues --- 0.21183 0.22956 0.23376 0.25170 0.25393 Eigenvalues --- 0.25933 0.27261 0.28475 0.28694 0.28918 Eigenvalues --- 0.29074 0.29331 0.29422 0.29533 0.29764 Eigenvalues --- 0.29836 0.30138 0.30296 0.36503 0.39369 Eigenvalues --- 0.40286 0.75177 0.76136 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D4 D73 1 -0.58441 -0.51802 0.15204 -0.14706 -0.14659 D1 D80 D85 D79 D86 1 -0.14424 -0.13728 0.13662 -0.13388 0.12323 RFO step: Lambda0=1.644529759D-05 Lambda=-9.49961029D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03900960 RMS(Int)= 0.00074431 Iteration 2 RMS(Cart)= 0.00094035 RMS(Int)= 0.00018211 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00018211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62091 0.00331 0.00000 0.00966 0.00972 2.63062 R2 2.66379 -0.00430 0.00000 -0.01423 -0.01410 2.64969 R3 2.05212 0.00055 0.00000 0.00144 0.00144 2.05355 R4 2.87012 -0.00055 0.00000 -0.00734 -0.00731 2.86280 R5 2.05565 -0.00011 0.00000 -0.00053 -0.00053 2.05512 R6 4.29968 0.00048 0.00000 -0.00235 -0.00236 4.29732 R7 2.63377 -0.00167 0.00000 -0.00450 -0.00443 2.62934 R8 2.85839 0.00151 0.00000 0.00475 0.00473 2.86311 R9 2.05478 0.00020 0.00000 0.00014 0.00014 2.05492 R10 4.25017 0.00037 0.00000 0.02713 0.02706 4.27724 R11 2.05460 -0.00067 0.00000 -0.00138 -0.00138 2.05322 R12 2.06934 0.00013 0.00000 0.00047 0.00047 2.06981 R13 2.07490 -0.00010 0.00000 -0.00013 -0.00013 2.07477 R14 2.94171 0.00004 0.00000 0.00158 0.00159 2.94331 R15 2.06838 0.00022 0.00000 0.00109 0.00109 2.06947 R16 2.07537 -0.00006 0.00000 -0.00027 -0.00027 2.07511 R17 2.64904 0.00037 0.00000 -0.00347 -0.00338 2.64565 R18 2.64500 0.00072 0.00000 0.00055 0.00062 2.64562 R19 2.61689 0.00631 0.00000 0.02010 0.01987 2.63676 R20 2.04396 -0.00015 0.00000 -0.00036 -0.00036 2.04359 R21 2.79099 0.00141 0.00000 0.00492 0.00490 2.79590 R22 2.04537 -0.00016 0.00000 -0.00108 -0.00108 2.04429 R23 2.79254 0.00144 0.00000 0.00418 0.00414 2.79668 R24 2.27081 -0.00016 0.00000 0.00012 0.00012 2.27093 R25 2.27192 -0.00115 0.00000 -0.00116 -0.00116 2.27076 A1 2.06984 0.00021 0.00000 0.00155 0.00136 2.07120 A2 2.09397 0.00004 0.00000 -0.00069 -0.00058 2.09339 A3 2.09133 -0.00022 0.00000 -0.00114 -0.00106 2.09026 A4 2.10389 -0.00069 0.00000 -0.00878 -0.00911 2.09478 A5 2.08247 0.00010 0.00000 -0.00906 -0.00903 2.07345 A6 1.71920 -0.00045 0.00000 0.00268 0.00284 1.72204 A7 2.02301 0.00050 0.00000 0.01235 0.01256 2.03557 A8 1.61569 0.00139 0.00000 0.02021 0.02000 1.63569 A9 1.73599 -0.00070 0.00000 -0.00877 -0.00882 1.72717 A10 2.07315 -0.00087 0.00000 0.00569 0.00527 2.07842 A11 2.07081 0.00034 0.00000 0.00688 0.00686 2.07767 A12 1.74406 0.00007 0.00000 -0.01412 -0.01410 1.72997 A13 2.03931 0.00056 0.00000 -0.00165 -0.00150 2.03781 A14 1.66528 0.00026 0.00000 -0.00799 -0.00808 1.65720 A15 1.72147 -0.00041 0.00000 -0.00121 -0.00111 1.72036 A16 2.05973 0.00144 0.00000 0.00697 0.00677 2.06650 A17 2.09675 -0.00098 0.00000 -0.00584 -0.00577 2.09098 A18 2.10204 -0.00044 0.00000 -0.00349 -0.00343 2.09861 A19 1.91797 0.00036 0.00000 0.00800 0.00825 1.92622 A20 1.87940 0.00021 0.00000 -0.00656 -0.00623 1.87317 A21 1.96735 -0.00055 0.00000 0.00077 -0.00017 1.96718 A22 1.84087 -0.00008 0.00000 0.00168 0.00155 1.84242 A23 1.94222 0.00024 0.00000 -0.00290 -0.00257 1.93965 A24 1.91065 -0.00016 0.00000 -0.00113 -0.00094 1.90971 A25 1.96176 0.00053 0.00000 0.00826 0.00728 1.96903 A26 1.94046 -0.00013 0.00000 -0.00815 -0.00777 1.93269 A27 1.85816 -0.00012 0.00000 0.00389 0.00411 1.86227 A28 1.93956 0.00003 0.00000 0.00068 0.00099 1.94055 A29 1.90967 -0.00049 0.00000 -0.00327 -0.00303 1.90664 A30 1.84869 0.00014 0.00000 -0.00186 -0.00200 1.84668 A31 1.90551 0.00087 0.00000 0.00176 0.00176 1.90727 A32 1.86275 -0.00125 0.00000 -0.00080 -0.00126 1.86149 A33 1.53921 0.00039 0.00000 0.02098 0.02120 1.56041 A34 1.73334 0.00128 0.00000 -0.01234 -0.01214 1.72121 A35 2.22546 0.00010 0.00000 -0.01489 -0.01496 2.21050 A36 1.88175 -0.00109 0.00000 -0.00579 -0.00578 1.87597 A37 2.08029 0.00091 0.00000 0.01664 0.01669 2.09698 A38 1.87954 -0.00030 0.00000 -0.00141 -0.00181 1.87773 A39 1.59272 -0.00011 0.00000 -0.01817 -0.01794 1.57478 A40 1.68748 0.00021 0.00000 0.00778 0.00798 1.69546 A41 2.19562 0.00079 0.00000 0.01426 0.01417 2.20980 A42 1.87752 -0.00077 0.00000 -0.00233 -0.00230 1.87522 A43 2.09978 0.00009 0.00000 -0.00550 -0.00550 2.09428 A44 1.87108 0.00067 0.00000 0.00463 0.00452 1.87560 A45 2.12687 -0.00049 0.00000 -0.00159 -0.00154 2.12533 A46 2.28523 -0.00019 0.00000 -0.00306 -0.00301 2.28223 A47 1.87231 0.00039 0.00000 0.00302 0.00288 1.87520 A48 2.12701 -0.00015 0.00000 -0.00144 -0.00138 2.12563 A49 2.28377 -0.00023 0.00000 -0.00151 -0.00145 2.28232 D1 -0.59768 -0.00023 0.00000 -0.01012 -0.01001 -0.60769 D2 2.96352 -0.00010 0.00000 0.00180 0.00167 2.96519 D3 1.11450 0.00098 0.00000 0.01341 0.01319 1.12768 D4 2.79646 -0.00033 0.00000 -0.00874 -0.00857 2.78789 D5 0.07447 -0.00020 0.00000 0.00318 0.00310 0.07758 D6 -1.77455 0.00088 0.00000 0.01479 0.01463 -1.75992 D7 0.02795 -0.00009 0.00000 -0.01387 -0.01389 0.01406 D8 -2.87794 -0.00014 0.00000 -0.00234 -0.00231 -2.88025 D9 2.91739 0.00005 0.00000 -0.01519 -0.01526 2.90213 D10 0.01150 0.00000 0.00000 -0.00365 -0.00368 0.00782 D11 2.64658 0.00001 0.00000 0.06083 0.06068 2.70726 D12 -1.63990 0.00022 0.00000 0.06337 0.06334 -1.57657 D13 0.46933 -0.00018 0.00000 0.05798 0.05786 0.52720 D14 -0.90099 -0.00019 0.00000 0.04458 0.04443 -0.85657 D15 1.09571 0.00001 0.00000 0.04711 0.04709 1.14279 D16 -3.07824 -0.00038 0.00000 0.04173 0.04161 -3.03663 D17 0.87609 -0.00020 0.00000 0.04679 0.04682 0.92291 D18 2.87279 0.00001 0.00000 0.04933 0.04948 2.92227 D19 -1.30116 -0.00039 0.00000 0.04394 0.04400 -1.25715 D20 -1.04979 0.00053 0.00000 0.03975 0.03973 -1.01006 D21 2.98539 0.00053 0.00000 0.04819 0.04817 3.03355 D22 0.90329 -0.00052 0.00000 0.02841 0.02844 0.93173 D23 1.06912 0.00004 0.00000 0.03526 0.03506 1.10418 D24 -1.17888 0.00005 0.00000 0.04370 0.04349 -1.13539 D25 3.02221 -0.00101 0.00000 0.02393 0.02376 3.04596 D26 3.10772 0.00075 0.00000 0.05095 0.05085 -3.12462 D27 0.85971 0.00075 0.00000 0.05939 0.05928 0.91900 D28 -1.22238 -0.00030 0.00000 0.03962 0.03955 -1.18283 D29 0.63917 -0.00034 0.00000 -0.01466 -0.01476 0.62442 D30 -2.73886 -0.00036 0.00000 -0.02655 -0.02671 -2.76557 D31 -2.98194 -0.00011 0.00000 0.00937 0.00947 -2.97246 D32 -0.07679 -0.00013 0.00000 -0.00252 -0.00248 -0.07927 D33 -1.13852 -0.00043 0.00000 0.00153 0.00168 -1.13683 D34 1.76663 -0.00046 0.00000 -0.01037 -0.01027 1.75636 D35 -0.70406 0.00042 0.00000 0.06464 0.06470 -0.63936 D36 -2.89093 0.00008 0.00000 0.06377 0.06390 -2.82703 D37 1.38659 0.00005 0.00000 0.06790 0.06789 1.45448 D38 2.90853 0.00025 0.00000 0.03877 0.03879 2.94732 D39 0.72166 -0.00009 0.00000 0.03790 0.03799 0.75965 D40 -1.28401 -0.00012 0.00000 0.04203 0.04199 -1.24203 D41 1.11905 0.00046 0.00000 0.04481 0.04470 1.16375 D42 -1.06782 0.00011 0.00000 0.04394 0.04390 -1.02392 D43 -3.07349 0.00009 0.00000 0.04807 0.04790 -3.02560 D44 0.91711 -0.00057 0.00000 0.03914 0.03915 0.95626 D45 -3.12509 0.00016 0.00000 0.04653 0.04653 -3.07855 D46 -1.01817 0.00025 0.00000 0.03900 0.03900 -0.97917 D47 -1.18606 0.00025 0.00000 0.03832 0.03858 -1.14748 D48 1.05493 0.00097 0.00000 0.04571 0.04596 1.10089 D49 -3.12134 0.00107 0.00000 0.03817 0.03843 -3.08292 D50 3.03344 -0.00031 0.00000 0.04203 0.04210 3.07555 D51 -1.00876 0.00042 0.00000 0.04942 0.04949 -0.95927 D52 1.09816 0.00052 0.00000 0.04188 0.04195 1.14011 D53 0.15409 -0.00034 0.00000 -0.08013 -0.08026 0.07383 D54 2.34145 -0.00009 0.00000 -0.08408 -0.08421 2.25724 D55 -1.90637 -0.00020 0.00000 -0.08795 -0.08791 -1.99428 D56 -2.00983 -0.00059 0.00000 -0.08904 -0.08904 -2.09888 D57 0.17753 -0.00033 0.00000 -0.09299 -0.09300 0.08453 D58 2.21290 -0.00045 0.00000 -0.09685 -0.09670 2.11620 D59 2.24538 -0.00054 0.00000 -0.08870 -0.08886 2.15652 D60 -1.85045 -0.00028 0.00000 -0.09265 -0.09281 -1.94326 D61 0.18492 -0.00040 0.00000 -0.09651 -0.09652 0.08841 D62 -0.15779 0.00024 0.00000 -0.00302 -0.00301 -0.16080 D63 2.98652 0.00041 0.00000 0.00067 0.00071 2.98723 D64 0.17569 -0.00033 0.00000 -0.00916 -0.00927 0.16642 D65 -2.97909 -0.00012 0.00000 -0.00391 -0.00402 -2.98311 D66 0.07570 0.00048 0.00000 -0.04393 -0.04387 0.03184 D67 -1.75646 0.00047 0.00000 -0.02587 -0.02558 -1.78205 D68 1.87775 0.00029 0.00000 -0.03669 -0.03655 1.84120 D69 1.83676 -0.00001 0.00000 -0.02325 -0.02349 1.81328 D70 0.00460 -0.00002 0.00000 -0.00519 -0.00520 -0.00061 D71 -2.64438 -0.00020 0.00000 -0.01601 -0.01617 -2.66055 D72 -1.77273 0.00001 0.00000 -0.02736 -0.02741 -1.80015 D73 2.67829 0.00000 0.00000 -0.00931 -0.00913 2.66916 D74 0.02932 -0.00018 0.00000 -0.02012 -0.02010 0.00922 D75 -1.86137 0.00107 0.00000 0.02227 0.02253 -1.83884 D76 1.27716 0.00088 0.00000 0.01814 0.01836 1.29552 D77 0.07669 -0.00011 0.00000 0.01464 0.01463 0.09131 D78 -3.06796 -0.00030 0.00000 0.01050 0.01045 -3.05751 D79 2.79603 -0.00029 0.00000 0.00166 0.00158 2.79760 D80 -0.34862 -0.00047 0.00000 -0.00247 -0.00260 -0.35122 D81 1.81146 -0.00002 0.00000 0.01970 0.01941 1.83087 D82 -1.31533 -0.00026 0.00000 0.01380 0.01351 -1.30182 D83 -0.12551 0.00041 0.00000 0.01880 0.01887 -0.10664 D84 3.03088 0.00018 0.00000 0.01290 0.01297 3.04386 D85 -2.80670 0.00000 0.00000 0.00212 0.00223 -2.80447 D86 0.34969 -0.00024 0.00000 -0.00378 -0.00367 0.34602 Item Value Threshold Converged? Maximum Force 0.006306 0.000015 NO RMS Force 0.000845 0.000010 NO Maximum Displacement 0.165258 0.000060 NO RMS Displacement 0.038961 0.000040 NO Predicted change in Energy=-5.463150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992601 1.089279 0.629091 2 6 0 0.345373 0.895678 0.297135 3 6 0 -0.622994 3.448413 0.392838 4 6 0 -1.488554 2.399513 0.687062 5 1 0 -1.566985 0.275351 1.063262 6 1 0 -2.440872 2.595513 1.172035 7 6 0 1.020447 1.817163 -0.697931 8 1 0 2.102440 1.833994 -0.528571 9 1 0 0.885133 1.377359 -1.694771 10 6 0 0.427147 3.257183 -0.682404 11 1 0 1.217356 4.009820 -0.590828 12 1 0 -0.065419 3.456038 -1.643476 13 1 0 -0.945056 4.468796 0.586676 14 1 0 0.775431 -0.096556 0.412156 15 8 0 -0.371303 2.020543 3.713244 16 6 0 1.295194 1.904533 2.100280 17 6 0 0.821447 3.216812 2.119975 18 1 0 2.266754 1.573983 1.759275 19 1 0 1.355606 4.100487 1.797389 20 6 0 0.589731 1.161173 3.167394 21 8 0 0.729652 0.035240 3.563427 22 6 0 -0.176615 3.311829 3.208579 23 8 0 -0.771899 4.259186 3.646842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392066 0.000000 3 C 2.399570 2.731913 0.000000 4 C 1.402156 2.403508 1.391386 0.000000 5 H 1.086693 2.151480 3.377708 2.158643 0.000000 6 H 2.158940 3.379061 2.153896 1.086520 2.481666 7 C 2.518563 1.514931 2.559620 2.924453 3.489095 8 H 3.387338 2.156273 3.298990 3.833121 4.292782 9 H 3.001534 2.119209 3.304819 3.514587 3.851500 10 C 2.904395 2.557907 1.515095 2.506182 3.989390 11 H 3.860268 3.353612 2.160941 3.398241 4.943159 12 H 3.409658 3.238852 2.111284 2.927963 4.438231 13 H 3.380117 3.810015 1.087418 2.141822 4.266018 14 H 2.139906 1.087524 3.810875 3.381059 2.459505 15 O 3.281047 3.667254 3.623156 3.248022 3.390834 16 C 2.839549 2.274045 2.996392 3.160924 3.452782 17 C 3.168580 2.989490 2.263416 2.838542 3.933629 18 H 3.483626 2.507919 3.705575 3.991676 4.107119 19 H 3.993291 3.679964 2.512533 3.495052 4.869512 20 C 2.991977 2.892851 3.794777 3.464794 3.140616 21 O 3.561949 3.399513 4.850983 4.334017 3.403383 22 C 3.501331 3.819262 2.854173 2.985223 3.969347 23 O 4.382219 4.876681 3.356794 3.568231 4.814352 6 7 8 9 10 6 H 0.000000 7 C 4.010403 0.000000 8 H 4.910566 1.095297 0.000000 9 H 4.556840 1.097920 1.746532 0.000000 10 C 3.478835 1.557531 2.203574 2.183662 0.000000 11 H 4.300068 2.204085 2.349780 2.873833 1.095116 12 H 3.782907 2.181529 2.928080 2.286283 1.098099 13 H 2.467651 3.541832 4.180095 4.255770 2.227445 14 H 4.262541 2.225903 2.524469 2.573635 3.544986 15 O 3.327379 4.629989 4.913981 5.589181 4.635572 16 C 3.911174 2.813024 2.750906 3.853372 3.213487 17 C 3.453596 3.152651 3.250834 4.235555 2.830271 18 H 4.852846 2.765914 2.308430 3.725315 3.489859 19 H 4.131496 3.398900 3.332393 4.453308 2.778952 20 C 3.901710 3.944182 4.049832 4.875925 4.386415 21 O 4.725037 4.628064 4.675950 5.429005 5.338493 22 C 3.128495 4.350609 4.619997 5.377018 3.937926 23 O 3.417301 5.296511 5.619382 6.291543 4.602618 11 12 13 14 15 11 H 0.000000 12 H 1.749358 0.000000 13 H 2.504636 2.602502 0.000000 14 H 4.250129 4.189698 4.881902 0.000000 15 O 5.000610 5.554157 4.012302 4.085865 0.000000 16 C 3.417653 4.274826 3.726280 2.669133 2.322138 17 C 2.852027 3.873928 2.653112 3.727890 2.322115 18 H 3.543660 4.534300 4.480029 2.613326 3.313119 19 H 2.393933 3.778118 2.625743 4.457650 3.313439 20 C 4.757408 5.370297 4.467219 3.034419 1.400020 21 O 5.770007 6.280592 5.596617 3.154358 2.275078 22 C 4.106804 4.855470 2.967061 4.510372 1.400004 23 O 4.687981 5.397371 3.072220 5.641800 2.275172 16 17 18 19 20 16 C 0.000000 17 C 1.395313 0.000000 18 H 1.081424 2.217635 0.000000 19 H 2.217567 1.081790 2.686050 0.000000 20 C 1.479525 2.318713 2.228366 3.332123 0.000000 21 O 2.440265 3.494908 2.825840 4.476264 1.201726 22 C 2.318411 1.479937 3.330261 2.227361 2.283485 23 O 3.494155 2.440619 4.472878 2.823462 3.417835 21 22 23 21 O 0.000000 22 C 3.418081 0.000000 23 O 4.483675 1.201634 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 -0.944968 -0.730245 1.449186 2 6 0 -1.326705 -1.373811 0.275326 3 6 0 -1.296336 1.357572 0.319805 4 6 0 -0.920594 0.671538 1.470514 5 1 0 -0.452176 -1.290432 2.239280 6 1 0 -0.403099 1.190525 2.272621 7 6 0 -2.388292 -0.760503 -0.614563 8 1 0 -2.267302 -1.106982 -1.646546 9 1 0 -3.358843 -1.153090 -0.283908 10 6 0 -2.407492 0.795271 -0.543133 11 1 0 -2.382368 1.237763 -1.544556 12 1 0 -3.353610 1.125281 -0.093939 13 1 0 -1.131746 2.431205 0.267856 14 1 0 -1.188918 -2.449879 0.199168 15 8 0 2.067074 0.011817 0.380442 16 6 0 0.389049 -0.701879 -1.057332 17 6 0 0.374159 0.693353 -1.055444 18 1 0 0.020083 -1.350359 -1.840157 19 1 0 -0.008430 1.335539 -1.837423 20 6 0 1.516378 -1.135568 -0.202908 21 8 0 1.952986 -2.232124 0.023106 22 6 0 1.500426 1.147852 -0.209767 23 8 0 1.924022 2.251425 0.006139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244188 0.8476080 0.6467099 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3790492474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010664 -0.000932 -0.004949 Ang= 1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683316855 A.U. after 14 cycles NFock= 14 Conv=0.56D-09 -V/T= 2.0092 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 0.000431122 -0.000936081 -0.000268509 2 6 -0.000529072 0.000294913 0.000574609 3 6 0.000108747 -0.000075066 -0.000153241 4 6 -0.000156231 0.000526047 -0.000018913 5 1 0.000025505 -0.000028035 0.000001438 6 1 -0.000042091 0.000031561 0.000077076 7 6 0.000227821 -0.000012939 0.000036877 8 1 0.000034318 -0.000164658 -0.000220131 9 1 -0.000278200 0.000064391 0.000001037 10 6 -0.000064260 0.000048091 -0.000031294 11 1 0.000002613 -0.000109819 0.000166220 12 1 0.000154554 0.000191844 -0.000050480 13 1 -0.000015154 -0.000009414 -0.000011369 14 1 0.000227991 0.000090178 0.000054056 15 8 0.000114788 0.000054813 0.000050909 16 6 -0.000714539 0.000962717 -0.000271411 17 6 0.000145250 -0.000716009 0.000385010 18 1 0.000042964 -0.000144105 0.000116727 19 1 0.000029941 -0.000022483 -0.000046726 20 6 0.000258253 0.000005891 -0.000168169 21 8 -0.000041893 -0.000083852 -0.000034691 22 6 0.000157753 -0.000059693 -0.000197525 23 8 -0.000120178 0.000091709 0.000008501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962717 RMS 0.000269634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680465 RMS 0.000106674 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 25 26 27 28 32 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03019 0.00072 0.00311 0.00677 0.00910 Eigenvalues --- 0.01318 0.01373 0.01701 0.02016 0.02220 Eigenvalues --- 0.02303 0.02620 0.02719 0.03030 0.03514 Eigenvalues --- 0.03546 0.03760 0.03867 0.03926 0.04226 Eigenvalues --- 0.04318 0.04457 0.04627 0.04936 0.06111 Eigenvalues --- 0.06359 0.06870 0.06990 0.07355 0.07959 Eigenvalues --- 0.09913 0.10320 0.10681 0.11553 0.11726 Eigenvalues --- 0.12103 0.13979 0.16760 0.18344 0.20355 Eigenvalues --- 0.21187 0.22974 0.23440 0.25172 0.25414 Eigenvalues --- 0.26052 0.27384 0.28476 0.28705 0.28923 Eigenvalues --- 0.29076 0.29347 0.29425 0.29533 0.29774 Eigenvalues --- 0.29843 0.30192 0.30351 0.36734 0.39429 Eigenvalues --- 0.40615 0.75180 0.76140 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D4 1 -0.58988 -0.50882 0.14977 -0.14703 -0.14517 D1 D80 D85 D79 D13 1 -0.14474 -0.13801 0.13789 -0.13526 0.12530 RFO step: Lambda0=3.280476635D-09 Lambda=-2.10787816D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04085357 RMS(Int)= 0.00090530 Iteration 2 RMS(Cart)= 0.00115350 RMS(Int)= 0.00023179 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00023179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 -0.00042 0.00000 -0.00328 -0.00321 2.62741 R2 2.64969 0.00058 0.00000 0.00660 0.00674 2.65643 R3 2.05355 0.00001 0.00000 -0.00008 -0.00008 2.05347 R4 2.86280 0.00008 0.00000 0.00095 0.00094 2.86375 R5 2.05512 0.00001 0.00000 0.00007 0.00007 2.05519 R6 4.29732 -0.00014 0.00000 -0.01101 -0.01101 4.28631 R7 2.62934 0.00005 0.00000 -0.00029 -0.00022 2.62911 R8 2.86311 -0.00007 0.00000 -0.00047 -0.00050 2.86261 R9 2.05492 -0.00001 0.00000 0.00023 0.00023 2.05516 R10 4.27724 0.00001 0.00000 0.01365 0.01360 4.29084 R11 2.05322 0.00008 0.00000 0.00045 0.00045 2.05367 R12 2.06981 0.00000 0.00000 -0.00045 -0.00045 2.06936 R13 2.07477 0.00001 0.00000 0.00020 0.00020 2.07497 R14 2.94331 -0.00004 0.00000 0.00132 0.00127 2.94458 R15 2.06947 -0.00006 0.00000 -0.00018 -0.00018 2.06929 R16 2.07511 0.00001 0.00000 -0.00018 -0.00018 2.07493 R17 2.64565 -0.00004 0.00000 0.00140 0.00151 2.64716 R18 2.64562 -0.00005 0.00000 -0.00039 -0.00029 2.64534 R19 2.63676 -0.00068 0.00000 -0.00765 -0.00787 2.62889 R20 2.04359 0.00005 0.00000 0.00084 0.00084 2.04443 R21 2.79590 -0.00022 0.00000 -0.00205 -0.00209 2.79381 R22 2.04429 0.00001 0.00000 -0.00013 -0.00013 2.04415 R23 2.79668 -0.00017 0.00000 -0.00152 -0.00156 2.79511 R24 2.27093 0.00006 0.00000 0.00004 0.00004 2.27097 R25 2.27076 0.00014 0.00000 0.00055 0.00055 2.27131 A1 2.07120 -0.00017 0.00000 -0.00503 -0.00535 2.06585 A2 2.09339 0.00004 0.00000 0.00396 0.00410 2.09749 A3 2.09026 0.00011 0.00000 0.00212 0.00229 2.09255 A4 2.09478 0.00014 0.00000 -0.00719 -0.00759 2.08719 A5 2.07345 -0.00002 0.00000 0.00447 0.00453 2.07797 A6 1.72204 0.00008 0.00000 0.00930 0.00934 1.73138 A7 2.03557 -0.00012 0.00000 -0.00288 -0.00263 2.03295 A8 1.63569 -0.00008 0.00000 0.00894 0.00877 1.64446 A9 1.72717 0.00002 0.00000 -0.00542 -0.00528 1.72189 A10 2.07842 0.00008 0.00000 0.01204 0.01169 2.09011 A11 2.07767 -0.00002 0.00000 -0.00141 -0.00138 2.07628 A12 1.72997 -0.00003 0.00000 -0.00377 -0.00367 1.72630 A13 2.03781 -0.00004 0.00000 -0.00379 -0.00358 2.03423 A14 1.65720 -0.00001 0.00000 -0.01230 -0.01255 1.64465 A15 1.72036 0.00001 0.00000 0.00070 0.00084 1.72119 A16 2.06650 -0.00006 0.00000 0.00244 0.00213 2.06863 A17 2.09098 0.00004 0.00000 -0.00067 -0.00052 2.09046 A18 2.09861 0.00001 0.00000 -0.00267 -0.00252 2.09609 A19 1.92622 -0.00004 0.00000 0.00184 0.00228 1.92849 A20 1.87317 0.00000 0.00000 -0.00610 -0.00576 1.86741 A21 1.96718 0.00005 0.00000 0.00233 0.00106 1.96824 A22 1.84242 0.00001 0.00000 0.00276 0.00258 1.84499 A23 1.93965 0.00000 0.00000 0.00165 0.00194 1.94159 A24 1.90971 -0.00002 0.00000 -0.00281 -0.00237 1.90734 A25 1.96903 -0.00008 0.00000 0.00005 -0.00122 1.96781 A26 1.93269 0.00002 0.00000 -0.00405 -0.00365 1.92904 A27 1.86227 0.00004 0.00000 0.00511 0.00550 1.86777 A28 1.94055 -0.00002 0.00000 -0.00009 0.00023 1.94078 A29 1.90664 0.00008 0.00000 0.00210 0.00251 1.90916 A30 1.84668 -0.00003 0.00000 -0.00297 -0.00316 1.84352 A31 1.90727 -0.00009 0.00000 -0.00024 -0.00019 1.90707 A32 1.86149 0.00016 0.00000 0.01312 0.01255 1.87404 A33 1.56041 -0.00002 0.00000 0.00782 0.00786 1.56826 A34 1.72121 -0.00014 0.00000 -0.02267 -0.02236 1.69885 A35 2.21050 -0.00001 0.00000 0.00479 0.00470 2.21519 A36 1.87597 0.00014 0.00000 0.00193 0.00201 1.87798 A37 2.09698 -0.00014 0.00000 -0.00756 -0.00752 2.08946 A38 1.87773 -0.00001 0.00000 -0.01057 -0.01116 1.86657 A39 1.57478 -0.00003 0.00000 -0.01182 -0.01163 1.56315 A40 1.69546 -0.00001 0.00000 0.01773 0.01804 1.71350 A41 2.20980 -0.00005 0.00000 0.00136 0.00124 2.21104 A42 1.87522 0.00009 0.00000 0.00159 0.00164 1.87686 A43 2.09428 -0.00001 0.00000 0.00060 0.00067 2.09495 A44 1.87560 -0.00007 0.00000 -0.00166 -0.00180 1.87381 A45 2.12533 0.00004 0.00000 0.00033 0.00040 2.12573 A46 2.28223 0.00003 0.00000 0.00132 0.00139 2.28362 A47 1.87520 -0.00006 0.00000 -0.00036 -0.00051 1.87468 A48 2.12563 0.00002 0.00000 0.00028 0.00035 2.12598 A49 2.28232 0.00004 0.00000 0.00009 0.00016 2.28249 D1 -0.60769 -0.00006 0.00000 -0.01167 -0.01145 -0.61913 D2 2.96519 0.00000 0.00000 0.00343 0.00354 2.96873 D3 1.12768 -0.00007 0.00000 0.00277 0.00263 1.13031 D4 2.78789 -0.00002 0.00000 -0.01655 -0.01636 2.77153 D5 0.07758 0.00004 0.00000 -0.00145 -0.00137 0.07621 D6 -1.75992 -0.00003 0.00000 -0.00211 -0.00229 -1.76221 D7 0.01406 0.00000 0.00000 -0.01882 -0.01880 -0.00475 D8 -2.88025 0.00006 0.00000 -0.01438 -0.01439 -2.89464 D9 2.90213 -0.00005 0.00000 -0.01367 -0.01363 2.88850 D10 0.00782 0.00001 0.00000 -0.00923 -0.00921 -0.00139 D11 2.70726 0.00017 0.00000 0.07725 0.07708 2.78434 D12 -1.57657 0.00017 0.00000 0.07810 0.07812 -1.49845 D13 0.52720 0.00017 0.00000 0.07193 0.07197 0.59917 D14 -0.85657 0.00014 0.00000 0.06426 0.06423 -0.79234 D15 1.14279 0.00013 0.00000 0.06511 0.06526 1.20805 D16 -3.03663 0.00014 0.00000 0.05895 0.05912 -2.97751 D17 0.92291 0.00010 0.00000 0.06234 0.06239 0.98530 D18 2.92227 0.00009 0.00000 0.06319 0.06343 2.98570 D19 -1.25715 0.00009 0.00000 0.05702 0.05728 -1.19987 D20 -1.01006 -0.00009 0.00000 0.04194 0.04208 -0.96798 D21 3.03355 -0.00011 0.00000 0.03099 0.03104 3.06460 D22 0.93173 0.00005 0.00000 0.03907 0.03907 0.97080 D23 1.10418 0.00005 0.00000 0.03807 0.03789 1.14207 D24 -1.13539 0.00003 0.00000 0.02711 0.02685 -1.10854 D25 3.04596 0.00018 0.00000 0.03520 0.03488 3.08085 D26 -3.12462 -0.00010 0.00000 0.03616 0.03621 -3.08841 D27 0.91900 -0.00011 0.00000 0.02521 0.02517 0.94417 D28 -1.18283 0.00004 0.00000 0.03330 0.03320 -1.14963 D29 0.62442 0.00004 0.00000 -0.00744 -0.00768 0.61674 D30 -2.76557 -0.00002 0.00000 -0.01160 -0.01182 -2.77739 D31 -2.97246 0.00007 0.00000 0.00797 0.00792 -2.96454 D32 -0.07927 0.00001 0.00000 0.00381 0.00378 -0.07548 D33 -1.13683 0.00005 0.00000 0.00602 0.00621 -1.13062 D34 1.75636 -0.00001 0.00000 0.00186 0.00208 1.75844 D35 -0.63936 0.00001 0.00000 0.06795 0.06794 -0.57142 D36 -2.82703 0.00008 0.00000 0.07121 0.07141 -2.75561 D37 1.45448 0.00009 0.00000 0.07394 0.07396 1.52844 D38 2.94732 -0.00002 0.00000 0.05240 0.05226 2.99959 D39 0.75965 0.00005 0.00000 0.05566 0.05574 0.81539 D40 -1.24203 0.00006 0.00000 0.05839 0.05828 -1.18374 D41 1.16375 -0.00001 0.00000 0.05894 0.05865 1.22240 D42 -1.02392 0.00005 0.00000 0.06220 0.06212 -0.96180 D43 -3.02560 0.00006 0.00000 0.06492 0.06467 -2.96093 D44 0.95626 0.00008 0.00000 0.04300 0.04287 0.99914 D45 -3.07855 0.00002 0.00000 0.03687 0.03685 -3.04171 D46 -0.97917 0.00000 0.00000 0.03712 0.03710 -0.94207 D47 -1.14748 0.00001 0.00000 0.03424 0.03444 -1.11304 D48 1.10089 -0.00006 0.00000 0.02812 0.02841 1.12930 D49 -3.08292 -0.00007 0.00000 0.02836 0.02867 -3.05425 D50 3.07555 0.00005 0.00000 0.04068 0.04065 3.11620 D51 -0.95927 -0.00002 0.00000 0.03455 0.03462 -0.92465 D52 1.14011 -0.00003 0.00000 0.03480 0.03488 1.17499 D53 0.07383 -0.00005 0.00000 -0.09200 -0.09195 -0.01812 D54 2.25724 -0.00010 0.00000 -0.09742 -0.09756 2.15968 D55 -1.99428 -0.00010 0.00000 -0.09983 -0.09976 -2.09404 D56 -2.09888 -0.00004 0.00000 -0.09746 -0.09728 -2.19615 D57 0.08453 -0.00008 0.00000 -0.10289 -0.10289 -0.01836 D58 2.11620 -0.00008 0.00000 -0.10530 -0.10509 2.01110 D59 2.15652 -0.00004 0.00000 -0.10010 -0.10012 2.05640 D60 -1.94326 -0.00008 0.00000 -0.10552 -0.10572 -2.04898 D61 0.08841 -0.00009 0.00000 -0.10793 -0.10793 -0.01952 D62 -0.16080 0.00002 0.00000 0.00160 0.00172 -0.15907 D63 2.98723 0.00002 0.00000 0.00246 0.00262 2.98985 D64 0.16642 -0.00004 0.00000 -0.01033 -0.01043 0.15598 D65 -2.98311 -0.00004 0.00000 -0.01026 -0.01040 -2.99351 D66 0.03184 -0.00010 0.00000 -0.04998 -0.04997 -0.01813 D67 -1.78205 -0.00003 0.00000 -0.02584 -0.02564 -1.80769 D68 1.84120 -0.00008 0.00000 -0.03367 -0.03357 1.80763 D69 1.81328 0.00000 0.00000 -0.02653 -0.02669 1.78658 D70 -0.00061 0.00007 0.00000 -0.00239 -0.00236 -0.00297 D71 -2.66055 0.00002 0.00000 -0.01023 -0.01030 -2.67084 D72 -1.80015 -0.00006 0.00000 -0.03068 -0.03077 -1.83092 D73 2.66916 0.00001 0.00000 -0.00653 -0.00644 2.66271 D74 0.00922 -0.00004 0.00000 -0.01437 -0.01438 -0.00516 D75 -1.83884 -0.00013 0.00000 0.00253 0.00292 -1.83592 D76 1.29552 -0.00013 0.00000 0.00156 0.00192 1.29744 D77 0.09131 0.00002 0.00000 0.00839 0.00831 0.09963 D78 -3.05751 0.00002 0.00000 0.00742 0.00731 -3.05020 D79 2.79760 0.00001 0.00000 0.00831 0.00826 2.80586 D80 -0.35122 0.00000 0.00000 0.00735 0.00725 -0.34397 D81 1.83087 0.00005 0.00000 0.01124 0.01086 1.84174 D82 -1.30182 0.00005 0.00000 0.01115 0.01083 -1.29099 D83 -0.10664 0.00004 0.00000 0.01542 0.01549 -0.09115 D84 3.04386 0.00003 0.00000 0.01534 0.01545 3.05931 D85 -2.80447 0.00001 0.00000 0.00798 0.00802 -2.79645 D86 0.34602 0.00001 0.00000 0.00789 0.00798 0.35401 Item Value Threshold Converged? Maximum Force 0.000680 0.000015 NO RMS Force 0.000107 0.000010 NO Maximum Displacement 0.181187 0.000060 NO RMS Displacement 0.040835 0.000040 NO Predicted change in Energy=-1.266389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999146 1.093541 0.645716 2 6 0 0.337901 0.895367 0.319913 3 6 0 -0.620217 3.451829 0.372987 4 6 0 -1.492628 2.409572 0.670012 5 1 0 -1.576821 0.290137 1.094759 6 1 0 -2.451484 2.617849 1.137189 7 6 0 0.997970 1.790902 -0.709093 8 1 0 2.087050 1.764770 -0.597868 9 1 0 0.789253 1.354957 -1.695019 10 6 0 0.461238 3.253197 -0.668989 11 1 0 1.275429 3.969850 -0.518747 12 1 0 0.020193 3.506377 -1.642124 13 1 0 -0.942855 4.475250 0.549802 14 1 0 0.773585 -0.092020 0.454217 15 8 0 -0.354807 1.990094 3.714813 16 6 0 1.300717 1.937001 2.089885 17 6 0 0.799503 3.234051 2.131580 18 1 0 2.275899 1.628113 1.737682 19 1 0 1.310866 4.134773 1.819612 20 6 0 0.626784 1.162902 3.153986 21 8 0 0.801435 0.037596 3.537885 22 6 0 -0.201975 3.290103 3.218624 23 8 0 -0.828479 4.215121 3.661857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390366 0.000000 3 C 2.404058 2.730624 0.000000 4 C 1.405721 2.401296 1.391267 0.000000 5 H 1.086649 2.152406 3.381175 2.163216 0.000000 6 H 2.162024 3.378692 2.152457 1.086757 2.486981 7 C 2.512030 1.515430 2.558926 2.913376 3.483637 8 H 3.394357 2.158171 3.334370 3.851932 4.296915 9 H 2.957322 2.115394 3.264985 3.451458 3.809857 10 C 2.919809 2.559786 1.514831 2.514402 4.005523 11 H 3.847443 3.321860 2.158009 3.392602 4.927374 12 H 3.477792 3.281448 2.115129 2.972806 4.514995 13 H 3.383537 3.809035 1.087542 2.140963 4.267793 14 H 2.141215 1.087561 3.808956 3.382344 2.465917 15 O 3.261646 3.633678 3.657173 3.277409 3.353782 16 C 2.843663 2.268219 2.988717 3.168933 3.461598 17 C 3.166183 2.994104 2.270612 2.840741 3.922823 18 H 3.493434 2.510542 3.684539 3.994045 4.128799 19 H 3.995408 3.699934 2.507632 3.486757 4.862651 20 C 2.989962 2.861293 3.811581 3.495170 3.139746 21 O 3.566757 3.362437 4.867717 4.371921 3.418881 22 C 3.475661 3.798520 2.880752 2.989405 3.924385 23 O 4.344018 4.852814 3.382699 3.556999 4.749264 6 7 8 9 10 6 H 0.000000 7 C 3.998917 0.000000 8 H 4.933200 1.095057 0.000000 9 H 4.485385 1.098026 1.748132 0.000000 10 C 3.485670 1.558203 2.205389 2.182578 0.000000 11 H 4.296500 2.204774 2.351035 2.908203 1.095021 12 H 3.824036 2.183906 2.897510 2.285357 1.098003 13 H 2.463924 3.543634 4.224236 4.216118 2.224936 14 H 4.267424 2.224642 2.505941 2.590985 3.542545 15 O 3.381461 4.630402 4.961114 5.565838 4.634552 16 C 3.930674 2.819092 2.805708 3.863401 3.169934 17 C 3.455059 3.192411 3.356553 4.263092 2.820988 18 H 4.867065 2.765197 2.347154 3.750756 3.424319 19 H 4.113641 3.462079 3.473268 4.511329 2.773478 20 C 3.957281 3.931353 4.070753 4.855525 4.360261 21 O 4.796096 4.598862 4.662659 5.396191 5.305998 22 C 3.137608 4.372006 4.704454 5.373194 3.943951 23 O 3.399908 5.321462 5.713999 6.284403 4.620053 11 12 13 14 15 11 H 0.000000 12 H 1.747112 0.000000 13 H 2.513565 2.582773 0.000000 14 H 4.206815 4.232104 4.880087 0.000000 15 O 4.949760 5.580010 4.066828 4.029882 0.000000 16 C 3.307276 4.246242 3.721314 2.658985 2.320338 17 C 2.791440 3.862942 2.660527 3.725179 2.320880 18 H 3.402374 4.476514 4.458434 2.619749 3.310693 19 H 2.344436 3.747577 2.609138 4.474232 3.311480 20 C 4.667832 5.372382 4.496352 2.980793 1.400819 21 O 5.669529 6.282935 5.627074 3.086516 2.276060 22 C 4.075870 4.870626 3.012654 4.475759 1.399852 23 O 4.686580 5.418004 3.125001 5.604197 2.275503 16 17 18 19 20 16 C 0.000000 17 C 1.391148 0.000000 18 H 1.081868 2.216741 0.000000 19 H 2.214352 1.081719 2.687257 0.000000 20 C 1.478420 2.316204 2.223043 3.328744 0.000000 21 O 2.440026 3.492137 2.818602 4.472007 1.201748 22 C 2.315820 1.479109 3.330955 2.226968 2.283857 23 O 3.492049 2.440199 4.475738 2.824379 3.419322 21 22 23 21 O 0.000000 22 C 3.418708 0.000000 23 O 4.485946 1.201924 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 -0.927750 -0.684212 1.469869 2 6 0 -1.300891 -1.361195 0.314198 3 6 0 -1.318815 1.369185 0.282383 4 6 0 -0.939987 0.721366 1.453897 5 1 0 -0.420069 -1.212315 2.272472 6 1 0 -0.442177 1.274427 2.245950 7 6 0 -2.394967 -0.791772 -0.566304 8 1 0 -2.328893 -1.207592 -1.577183 9 1 0 -3.351235 -1.147421 -0.160440 10 6 0 -2.395970 0.766156 -0.595573 11 1 0 -2.311700 1.142986 -1.620252 12 1 0 -3.359681 1.137082 -0.222361 13 1 0 -1.173287 2.444116 0.204327 14 1 0 -1.142228 -2.435590 0.256825 15 8 0 2.069328 -0.004268 0.377379 16 6 0 0.379661 -0.694293 -1.055401 17 6 0 0.385946 0.696838 -1.058295 18 1 0 0.000309 -1.344102 -1.832756 19 1 0 0.013651 1.343107 -1.841781 20 6 0 1.504060 -1.144650 -0.207680 21 8 0 1.928915 -2.246731 0.013932 22 6 0 1.510917 1.139196 -0.205931 23 8 0 1.939518 2.239198 0.019717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233024 0.8485447 0.6472496 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4613192831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007188 0.000216 0.000907 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 35207 IAlg= 4 N= 215 NDim= 215 NE2= 6670384 trying DSYEV. SCF Done: E(RB3LYP) = -612.683368864 A.U. after 14 cycles NFock= 14 Conv=0.46D-09 -V/T= 2.0092 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 -0.000568367 0.001771093 -0.000189114 2 6 0.000635383 -0.000322790 -0.000864160 3 6 -0.000376349 -0.000042738 0.000017126 4 6 0.000479041 -0.001318695 0.000008925 5 1 -0.000032653 0.000179663 0.000142845 6 1 0.000131313 -0.000002365 0.000077316 7 6 -0.000291418 0.000139381 0.000025155 8 1 0.000005062 0.000132746 -0.000053975 9 1 0.000001842 -0.000082618 0.000050672 10 6 0.000073265 -0.000216321 0.000064457 11 1 0.000063675 0.000108557 0.000053693 12 1 0.000006525 -0.000141520 -0.000022843 13 1 -0.000111377 -0.000047611 0.000009622 14 1 -0.000157732 -0.000023035 0.000168017 15 8 -0.000083430 -0.000124833 0.000096661 16 6 0.001363085 -0.002348015 0.000291745 17 6 -0.000084566 0.001838032 -0.000378495 18 1 -0.000069281 0.000430381 -0.000204032 19 1 -0.000108974 -0.000011233 -0.000073120 20 6 -0.000668261 0.000157754 0.000550569 21 8 -0.000004780 0.000138965 -0.000029353 22 6 -0.000429546 -0.000003678 0.000339974 23 8 0.000227540 -0.000211118 -0.000081686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348015 RMS 0.000534361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001441034 RMS 0.000220518 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 25 28 32 37 38 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03092 0.00089 0.00175 0.00702 0.00867 Eigenvalues --- 0.01282 0.01457 0.01681 0.02018 0.02238 Eigenvalues --- 0.02343 0.02626 0.02756 0.03015 0.03449 Eigenvalues --- 0.03548 0.03770 0.03899 0.03956 0.04223 Eigenvalues --- 0.04302 0.04459 0.04650 0.04935 0.06128 Eigenvalues --- 0.06391 0.06876 0.07041 0.07367 0.07966 Eigenvalues --- 0.09900 0.10319 0.10704 0.11526 0.11739 Eigenvalues --- 0.12113 0.13987 0.16809 0.18363 0.20359 Eigenvalues --- 0.21195 0.22976 0.23464 0.25176 0.25437 Eigenvalues --- 0.26113 0.27551 0.28476 0.28707 0.28925 Eigenvalues --- 0.29079 0.29349 0.29429 0.29539 0.29783 Eigenvalues --- 0.29856 0.30227 0.30393 0.37005 0.39498 Eigenvalues --- 0.40750 0.75181 0.76144 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D1 D73 1 -0.57190 -0.51928 0.15430 -0.15038 -0.14891 D4 D80 D85 D79 D13 1 -0.14679 -0.14539 0.14409 -0.14045 0.13107 RFO step: Lambda0=4.252272666D-11 Lambda=-5.57013334D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084602 RMS(Int)= 0.00004907 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62741 0.00038 0.00000 0.00143 0.00143 2.62884 R2 2.65643 -0.00141 0.00000 -0.00482 -0.00480 2.65163 R3 2.05347 -0.00006 0.00000 0.00002 0.00002 2.05348 R4 2.86375 -0.00014 0.00000 -0.00094 -0.00094 2.86281 R5 2.05519 -0.00002 0.00000 -0.00015 -0.00015 2.05504 R6 4.28631 0.00025 0.00000 0.00150 0.00150 4.28781 R7 2.62911 -0.00026 0.00000 -0.00054 -0.00053 2.62858 R8 2.86261 0.00013 0.00000 0.00008 0.00008 2.86269 R9 2.05516 -0.00001 0.00000 -0.00011 -0.00011 2.05505 R10 4.29084 0.00005 0.00000 0.00110 0.00109 4.29193 R11 2.05367 -0.00008 0.00000 -0.00008 -0.00008 2.05360 R12 2.06936 0.00000 0.00000 0.00017 0.00017 2.06953 R13 2.07497 -0.00001 0.00000 -0.00005 -0.00005 2.07492 R14 2.94458 -0.00007 0.00000 -0.00048 -0.00048 2.94409 R15 2.06929 0.00013 0.00000 0.00027 0.00027 2.06956 R16 2.07493 -0.00002 0.00000 0.00003 0.00003 2.07496 R17 2.64716 0.00000 0.00000 -0.00188 -0.00188 2.64528 R18 2.64534 0.00008 0.00000 0.00039 0.00040 2.64573 R19 2.62889 0.00144 0.00000 0.00510 0.00508 2.63397 R20 2.04443 -0.00012 0.00000 -0.00042 -0.00042 2.04402 R21 2.79381 0.00060 0.00000 0.00250 0.00250 2.79631 R22 2.04415 -0.00004 0.00000 -0.00019 -0.00019 2.04397 R23 2.79511 0.00040 0.00000 0.00056 0.00056 2.79567 R24 2.27097 -0.00014 0.00000 0.00000 0.00000 2.27098 R25 2.27131 -0.00031 0.00000 -0.00036 -0.00036 2.27095 A1 2.06585 0.00041 0.00000 0.00276 0.00274 2.06859 A2 2.09749 -0.00006 0.00000 -0.00145 -0.00145 2.09604 A3 2.09255 -0.00035 0.00000 -0.00218 -0.00217 2.09038 A4 2.08719 -0.00030 0.00000 -0.00033 -0.00034 2.08685 A5 2.07797 0.00009 0.00000 -0.00175 -0.00175 2.07622 A6 1.73138 -0.00018 0.00000 -0.00426 -0.00428 1.72710 A7 2.03295 0.00022 0.00000 0.00296 0.00296 2.03591 A8 1.64446 0.00033 0.00000 0.00284 0.00283 1.64729 A9 1.72189 -0.00018 0.00000 -0.00032 -0.00032 1.72157 A10 2.09011 -0.00015 0.00000 -0.00226 -0.00226 2.08785 A11 2.07628 0.00003 0.00000 -0.00002 -0.00001 2.07627 A12 1.72630 0.00000 0.00000 -0.00028 -0.00029 1.72601 A13 2.03423 0.00010 0.00000 0.00177 0.00177 2.03600 A14 1.64465 0.00012 0.00000 0.00175 0.00173 1.64638 A15 1.72119 -0.00009 0.00000 -0.00025 -0.00023 1.72096 A16 2.06863 0.00011 0.00000 -0.00022 -0.00024 2.06839 A17 2.09046 -0.00002 0.00000 0.00026 0.00026 2.09072 A18 2.09609 -0.00008 0.00000 0.00000 0.00001 2.09610 A19 1.92849 0.00010 0.00000 0.00074 0.00076 1.92925 A20 1.86741 0.00000 0.00000 -0.00007 -0.00006 1.86735 A21 1.96824 -0.00011 0.00000 0.00031 0.00027 1.96851 A22 1.84499 -0.00002 0.00000 -0.00044 -0.00044 1.84455 A23 1.94159 0.00004 0.00000 -0.00093 -0.00093 1.94066 A24 1.90734 -0.00001 0.00000 0.00037 0.00039 1.90773 A25 1.96781 0.00009 0.00000 0.00070 0.00066 1.96847 A26 1.92904 -0.00003 0.00000 0.00017 0.00018 1.92922 A27 1.86777 -0.00002 0.00000 -0.00030 -0.00029 1.86748 A28 1.94078 0.00006 0.00000 0.00011 0.00012 1.94090 A29 1.90916 -0.00016 0.00000 -0.00158 -0.00156 1.90759 A30 1.84352 0.00005 0.00000 0.00086 0.00085 1.84437 A31 1.90707 0.00014 0.00000 0.00024 0.00024 1.90732 A32 1.87404 -0.00034 0.00000 -0.00349 -0.00355 1.87049 A33 1.56826 0.00005 0.00000 -0.00013 -0.00014 1.56812 A34 1.69885 0.00037 0.00000 0.00804 0.00806 1.70691 A35 2.21519 -0.00002 0.00000 -0.00488 -0.00487 2.21032 A36 1.87798 -0.00035 0.00000 -0.00221 -0.00220 1.87578 A37 2.08946 0.00037 0.00000 0.00576 0.00574 2.09520 A38 1.86657 -0.00006 0.00000 0.00266 0.00260 1.86917 A39 1.56315 0.00002 0.00000 0.00214 0.00216 1.56531 A40 1.71350 0.00006 0.00000 -0.00642 -0.00639 1.70711 A41 2.21104 0.00014 0.00000 0.00079 0.00080 2.21183 A42 1.87686 -0.00020 0.00000 -0.00036 -0.00036 1.87650 A43 2.09495 0.00006 0.00000 -0.00003 -0.00003 2.09491 A44 1.87381 0.00022 0.00000 0.00163 0.00162 1.87543 A45 2.12573 -0.00011 0.00000 -0.00019 -0.00019 2.12554 A46 2.28362 -0.00011 0.00000 -0.00144 -0.00144 2.28218 A47 1.87468 0.00020 0.00000 0.00053 0.00052 1.87520 A48 2.12598 -0.00007 0.00000 -0.00049 -0.00049 2.12549 A49 2.28249 -0.00013 0.00000 -0.00003 -0.00002 2.28247 D1 -0.61913 0.00000 0.00000 0.00091 0.00091 -0.61822 D2 2.96873 -0.00009 0.00000 -0.00200 -0.00200 2.96673 D3 1.13031 0.00020 0.00000 0.00159 0.00158 1.13189 D4 2.77153 0.00005 0.00000 0.00511 0.00512 2.77665 D5 0.07621 -0.00004 0.00000 0.00220 0.00221 0.07841 D6 -1.76221 0.00025 0.00000 0.00579 0.00578 -1.75643 D7 -0.00475 0.00003 0.00000 0.00551 0.00551 0.00077 D8 -2.89464 0.00000 0.00000 0.00536 0.00537 -2.88927 D9 2.88850 0.00003 0.00000 0.00143 0.00143 2.88993 D10 -0.00139 -0.00001 0.00000 0.00128 0.00128 -0.00011 D11 2.78434 -0.00015 0.00000 -0.01364 -0.01365 2.77069 D12 -1.49845 -0.00011 0.00000 -0.01382 -0.01382 -1.51227 D13 0.59917 -0.00019 0.00000 -0.01322 -0.01322 0.58595 D14 -0.79234 -0.00008 0.00000 -0.01195 -0.01196 -0.80429 D15 1.20805 -0.00005 0.00000 -0.01213 -0.01213 1.19593 D16 -2.97751 -0.00013 0.00000 -0.01153 -0.01152 -2.98903 D17 0.98530 -0.00007 0.00000 -0.01030 -0.01028 0.97502 D18 2.98570 -0.00004 0.00000 -0.01048 -0.01045 2.97524 D19 -1.19987 -0.00011 0.00000 -0.00988 -0.00985 -1.20972 D20 -0.96798 0.00015 0.00000 -0.01455 -0.01453 -0.98251 D21 3.06460 0.00024 0.00000 -0.00837 -0.00836 3.05624 D22 0.97080 -0.00017 0.00000 -0.01474 -0.01474 0.95606 D23 1.14207 -0.00011 0.00000 -0.01501 -0.01501 1.12706 D24 -1.10854 -0.00002 0.00000 -0.00883 -0.00883 -1.11737 D25 3.08085 -0.00043 0.00000 -0.01520 -0.01522 3.06563 D26 -3.08841 0.00016 0.00000 -0.01144 -0.01143 -3.09983 D27 0.94417 0.00025 0.00000 -0.00525 -0.00525 0.93892 D28 -1.14963 -0.00016 0.00000 -0.01163 -0.01164 -1.16127 D29 0.61674 -0.00009 0.00000 -0.00055 -0.00056 0.61618 D30 -2.77739 -0.00004 0.00000 -0.00037 -0.00038 -2.77777 D31 -2.96454 -0.00010 0.00000 -0.00138 -0.00138 -2.96592 D32 -0.07548 -0.00005 0.00000 -0.00120 -0.00120 -0.07668 D33 -1.13062 -0.00019 0.00000 -0.00186 -0.00183 -1.13245 D34 1.75844 -0.00014 0.00000 -0.00167 -0.00165 1.75679 D35 -0.57142 0.00009 0.00000 -0.01117 -0.01117 -0.58258 D36 -2.75561 -0.00004 0.00000 -0.01198 -0.01196 -2.76758 D37 1.52844 -0.00007 0.00000 -0.01291 -0.01290 1.51554 D38 2.99959 0.00011 0.00000 -0.00995 -0.00996 2.98963 D39 0.81539 -0.00001 0.00000 -0.01076 -0.01075 0.80464 D40 -1.18374 -0.00004 0.00000 -0.01169 -0.01169 -1.19543 D41 1.22240 0.00013 0.00000 -0.01090 -0.01093 1.21147 D42 -0.96180 0.00001 0.00000 -0.01171 -0.01173 -0.97352 D43 -2.96093 -0.00002 0.00000 -0.01264 -0.01266 -2.97359 D44 0.99914 -0.00019 0.00000 -0.01461 -0.01463 0.98451 D45 -3.04171 -0.00004 0.00000 -0.01232 -0.01233 -3.05404 D46 -0.94207 0.00003 0.00000 -0.01249 -0.01249 -0.95457 D47 -1.11304 -0.00006 0.00000 -0.01263 -0.01264 -1.12568 D48 1.12930 0.00009 0.00000 -0.01035 -0.01034 1.11896 D49 -3.05425 0.00015 0.00000 -0.01051 -0.01051 -3.06475 D50 3.11620 -0.00018 0.00000 -0.01477 -0.01478 3.10142 D51 -0.92465 -0.00003 0.00000 -0.01248 -0.01248 -0.93713 D52 1.17499 0.00004 0.00000 -0.01265 -0.01265 1.16234 D53 -0.01812 -0.00004 0.00000 0.01609 0.01609 -0.00202 D54 2.15968 0.00004 0.00000 0.01693 0.01693 2.17661 D55 -2.09404 0.00003 0.00000 0.01709 0.01709 -2.07695 D56 -2.19615 -0.00012 0.00000 0.01559 0.01561 -2.18055 D57 -0.01836 -0.00004 0.00000 0.01644 0.01644 -0.00191 D58 2.01110 -0.00005 0.00000 0.01659 0.01660 2.02771 D59 2.05640 -0.00012 0.00000 0.01644 0.01645 2.07286 D60 -2.04898 -0.00004 0.00000 0.01729 0.01729 -2.03170 D61 -0.01952 -0.00004 0.00000 0.01744 0.01745 -0.00208 D62 -0.15907 0.00003 0.00000 0.00008 0.00010 -0.15897 D63 2.98985 0.00005 0.00000 0.00097 0.00099 2.99084 D64 0.15598 -0.00002 0.00000 0.00238 0.00237 0.15836 D65 -2.99351 -0.00001 0.00000 0.00315 0.00313 -2.99037 D66 -0.01813 0.00020 0.00000 0.01717 0.01717 -0.00096 D67 -1.80769 0.00016 0.00000 0.01172 0.01173 -1.79595 D68 1.80763 0.00016 0.00000 0.01091 0.01091 1.81854 D69 1.78658 -0.00002 0.00000 0.01159 0.01157 1.79816 D70 -0.00297 -0.00007 0.00000 0.00614 0.00614 0.00317 D71 -2.67084 -0.00007 0.00000 0.00533 0.00532 -2.66553 D72 -1.83092 0.00007 0.00000 0.01044 0.01044 -1.82048 D73 2.66271 0.00003 0.00000 0.00499 0.00500 2.66772 D74 -0.00516 0.00003 0.00000 0.00418 0.00418 -0.00098 D75 -1.83592 0.00026 0.00000 -0.00155 -0.00150 -1.83742 D76 1.29744 0.00025 0.00000 -0.00254 -0.00249 1.29495 D77 0.09963 -0.00005 0.00000 -0.00278 -0.00278 0.09684 D78 -3.05020 -0.00007 0.00000 -0.00376 -0.00377 -3.05398 D79 2.80586 -0.00008 0.00000 -0.00705 -0.00706 2.79880 D80 -0.34397 -0.00009 0.00000 -0.00803 -0.00805 -0.35202 D81 1.84174 -0.00009 0.00000 -0.00378 -0.00382 1.83791 D82 -1.29099 -0.00010 0.00000 -0.00464 -0.00468 -1.29567 D83 -0.09115 0.00001 0.00000 -0.00404 -0.00404 -0.09519 D84 3.05931 0.00000 0.00000 -0.00490 -0.00489 3.05442 D85 -2.79645 -0.00002 0.00000 -0.00507 -0.00507 -2.80152 D86 0.35401 -0.00003 0.00000 -0.00593 -0.00593 0.34808 Item Value Threshold Converged? Maximum Force 0.001441 0.000015 NO RMS Force 0.000221 0.000010 NO Maximum Displacement 0.051274 0.000060 NO RMS Displacement 0.010846 0.000040 NO Predicted change in Energy=-2.811739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993988 1.092023 0.641167 2 6 0 0.343523 0.895674 0.312934 3 6 0 -0.622164 3.449821 0.377447 4 6 0 -1.489975 2.404192 0.674775 5 1 0 -1.569020 0.286220 1.089320 6 1 0 -2.446501 2.607844 1.148627 7 6 0 1.002493 1.798139 -0.709972 8 1 0 2.091104 1.782462 -0.591523 9 1 0 0.805061 1.361274 -1.697785 10 6 0 0.452789 3.255393 -0.672081 11 1 0 1.261657 3.980386 -0.532441 12 1 0 0.001125 3.498193 -1.643006 13 1 0 -0.946733 4.471579 0.559886 14 1 0 0.778070 -0.092653 0.443294 15 8 0 -0.362001 2.000340 3.714943 16 6 0 1.299309 1.925889 2.094380 17 6 0 0.806537 3.229249 2.129152 18 1 0 2.275165 1.613734 1.747645 19 1 0 1.323623 4.124937 1.812499 20 6 0 0.612560 1.162644 3.159962 21 8 0 0.774302 0.036534 3.547156 22 6 0 -0.195322 3.297641 3.215543 23 8 0 -0.812203 4.229816 3.656757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391124 0.000000 3 C 2.401460 2.731369 0.000000 4 C 1.403181 2.401722 1.390985 0.000000 5 H 1.086657 2.152216 3.378116 2.159606 0.000000 6 H 2.159866 3.378483 2.152174 1.086717 2.482625 7 C 2.511993 1.514932 2.559305 2.914999 3.483680 8 H 3.393232 2.158350 3.328785 3.848920 4.296566 9 H 2.963067 2.114897 3.271939 3.461778 3.815751 10 C 2.915125 2.559388 1.514871 2.512548 4.000779 11 H 3.848107 3.327623 2.158281 3.393116 4.928459 12 H 3.463719 3.273537 2.114961 2.965186 4.499748 13 H 3.380864 3.809573 1.087483 2.140655 4.264361 14 H 2.140748 1.087481 3.809739 3.381101 2.463682 15 O 3.266886 3.645781 3.647952 3.267728 3.359910 16 C 2.840136 2.269013 2.993708 3.166096 3.453400 17 C 3.166026 2.993092 2.271191 2.840757 3.922492 18 H 3.490536 2.511025 3.693666 3.994015 4.119884 19 H 3.992732 3.692889 2.510227 3.488798 4.860671 20 C 2.988363 2.872146 3.807638 3.483999 3.132885 21 O 3.561697 3.374002 4.862890 4.356987 3.405064 22 C 3.482819 3.805908 2.874046 2.988290 3.934021 23 O 4.355752 4.861415 3.376149 3.561530 4.766178 6 7 8 9 10 6 H 0.000000 7 C 4.000697 0.000000 8 H 4.929426 1.095149 0.000000 9 H 4.497628 1.098000 1.747890 0.000000 10 C 3.484276 1.557948 2.204562 2.182624 0.000000 11 H 4.296545 2.204742 2.349966 2.902801 1.095163 12 H 3.817959 2.182539 2.901269 2.283799 1.098020 13 H 2.463622 3.543911 4.217291 4.223725 2.226098 14 H 4.264744 2.226091 2.512163 2.588214 3.543908 15 O 3.361574 4.634933 4.960932 5.573873 4.635194 16 C 3.923087 2.822908 2.803852 3.865693 3.183942 17 C 3.453959 3.185451 3.338469 4.258494 2.823602 18 H 4.862223 2.773730 2.352457 3.754454 3.445457 19 H 4.117783 3.446734 3.443187 4.497647 2.772652 20 C 3.935978 3.941103 4.079695 4.865616 4.369174 21 O 4.768454 4.612859 4.680908 5.409740 5.316615 22 C 3.133012 4.369546 4.692255 5.375041 3.941504 23 O 3.404767 5.317377 5.697948 6.286111 4.613951 11 12 13 14 15 11 H 0.000000 12 H 1.747801 0.000000 13 H 2.512257 2.588175 0.000000 14 H 4.216108 4.224982 4.880651 0.000000 15 O 4.959548 5.575217 4.050101 4.047724 0.000000 16 C 3.335051 4.257403 3.725576 2.659377 2.322008 17 C 2.802752 3.866548 2.660815 3.725314 2.321731 18 H 3.439045 4.496550 4.467514 2.618087 3.312759 19 H 2.350208 3.752642 2.616049 4.467709 3.312783 20 C 4.689866 5.375607 4.487855 2.997241 1.399824 21 O 5.695138 6.286388 5.617417 3.106552 2.275054 22 C 4.078763 4.866653 2.999210 4.486307 1.400061 23 O 4.681078 5.411494 3.109206 5.615964 2.275220 16 17 18 19 20 16 C 0.000000 17 C 1.393837 0.000000 18 H 1.081647 2.216372 0.000000 19 H 2.217175 1.081621 2.686221 0.000000 20 C 1.479741 2.317554 2.227640 3.331133 0.000000 21 O 2.440461 3.493595 2.824604 4.475023 1.201750 22 C 2.317894 1.479407 3.330702 2.227138 2.283413 23 O 3.493936 2.440293 4.474420 2.823834 3.418230 21 22 23 21 O 0.000000 22 C 3.418326 0.000000 23 O 4.484710 1.201733 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 -0.932077 -0.700725 1.460333 2 6 0 -1.309974 -1.365549 0.298253 3 6 0 -1.312145 1.365819 0.297598 4 6 0 -0.932734 0.702456 1.459853 5 1 0 -0.425187 -1.239762 2.256150 6 1 0 -0.426507 1.242863 2.255245 7 6 0 -2.398343 -0.779857 -0.577782 8 1 0 -2.327185 -1.176789 -1.595982 9 1 0 -3.357021 -1.142572 -0.184108 10 6 0 -2.398556 0.778090 -0.579397 11 1 0 -2.325561 1.173175 -1.598201 12 1 0 -3.358210 1.141222 -0.188441 13 1 0 -1.159383 2.440449 0.230865 14 1 0 -1.156772 -2.440201 0.232921 15 8 0 2.069500 -0.000059 0.377674 16 6 0 0.382295 -0.697005 -1.057361 17 6 0 0.383035 0.696831 -1.057809 18 1 0 0.006727 -1.342600 -1.839740 19 1 0 0.006108 1.343620 -1.838510 20 6 0 1.508542 -1.141657 -0.206782 21 8 0 1.935936 -2.242347 0.016869 22 6 0 1.508408 1.141756 -0.206797 23 8 0 1.936100 2.242363 0.016600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241767 0.8477984 0.6467216 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3731456144 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002707 -0.000265 -0.000023 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395131 A.U. after 13 cycles NFock= 13 Conv=0.49D-09 -V/T= 2.0092 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 -0.000044262 -0.000246072 0.000071375 2 6 -0.000035290 0.000009955 -0.000123746 3 6 -0.000015055 0.000072886 -0.000011534 4 6 -0.000152205 0.000123810 -0.000052841 5 1 0.000006638 -0.000001603 0.000026463 6 1 0.000047280 -0.000017814 0.000005858 7 6 0.000095481 -0.000028442 0.000064152 8 1 0.000005892 -0.000006430 0.000001418 9 1 0.000015692 -0.000019368 0.000008492 10 6 -0.000012782 0.000043605 0.000031254 11 1 -0.000005575 -0.000003529 0.000008145 12 1 -0.000005650 0.000031555 0.000017332 13 1 0.000009106 0.000011421 -0.000028966 14 1 0.000021977 0.000008599 0.000002429 15 8 -0.000026572 0.000022662 -0.000025558 16 6 -0.000040429 0.000177066 0.000203462 17 6 -0.000019403 -0.000052290 -0.000021431 18 1 -0.000027078 -0.000078766 -0.000071906 19 1 0.000041828 -0.000014611 -0.000010640 20 6 0.000069951 -0.000109520 -0.000118724 21 8 0.000030942 0.000014956 0.000023932 22 6 0.000057875 0.000040767 -0.000005396 23 8 -0.000018361 0.000021165 0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246072 RMS 0.000064615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196533 RMS 0.000031117 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03109 0.00037 0.00296 0.00723 0.00843 Eigenvalues --- 0.01304 0.01469 0.01735 0.02014 0.02221 Eigenvalues --- 0.02334 0.02616 0.02803 0.03005 0.03441 Eigenvalues --- 0.03548 0.03775 0.03893 0.03932 0.04224 Eigenvalues --- 0.04311 0.04455 0.04652 0.04942 0.06148 Eigenvalues --- 0.06398 0.06878 0.07070 0.07371 0.07970 Eigenvalues --- 0.09910 0.10319 0.10726 0.11525 0.11737 Eigenvalues --- 0.12125 0.13998 0.16841 0.18364 0.20364 Eigenvalues --- 0.21195 0.22994 0.23469 0.25178 0.25455 Eigenvalues --- 0.26146 0.27665 0.28476 0.28712 0.28927 Eigenvalues --- 0.29082 0.29363 0.29430 0.29542 0.29786 Eigenvalues --- 0.29859 0.30241 0.30443 0.37162 0.39554 Eigenvalues --- 0.41131 0.75182 0.76147 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D71 D1 1 -0.58187 -0.51155 -0.15226 0.15089 -0.14802 D4 D85 D80 D79 D86 1 -0.14696 0.14579 -0.13979 -0.13627 0.13165 RFO step: Lambda0=1.965968855D-07 Lambda=-2.04576243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408345 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62884 0.00009 0.00000 0.00046 0.00046 2.62931 R2 2.65163 0.00020 0.00000 0.00063 0.00063 2.65226 R3 2.05348 0.00001 0.00000 0.00007 0.00007 2.05355 R4 2.86281 -0.00001 0.00000 0.00012 0.00012 2.86293 R5 2.05504 0.00000 0.00000 0.00005 0.00005 2.05509 R6 4.28781 0.00001 0.00000 -0.00371 -0.00371 4.28411 R7 2.62858 0.00010 0.00000 0.00039 0.00039 2.62897 R8 2.86269 -0.00003 0.00000 0.00012 0.00012 2.86281 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05504 R10 4.29193 0.00002 0.00000 -0.00104 -0.00104 4.29089 R11 2.05360 -0.00004 0.00000 -0.00020 -0.00020 2.05340 R12 2.06953 0.00001 0.00000 0.00003 0.00003 2.06956 R13 2.07492 0.00000 0.00000 -0.00003 -0.00003 2.07489 R14 2.94409 0.00007 0.00000 0.00006 0.00006 2.94416 R15 2.06956 0.00000 0.00000 -0.00008 -0.00008 2.06948 R16 2.07496 -0.00001 0.00000 0.00000 0.00000 2.07496 R17 2.64528 0.00005 0.00000 0.00030 0.00030 2.64558 R18 2.64573 0.00002 0.00000 0.00033 0.00033 2.64606 R19 2.63397 -0.00003 0.00000 -0.00005 -0.00006 2.63391 R20 2.04402 0.00002 0.00000 0.00010 0.00010 2.04411 R21 2.79631 -0.00008 0.00000 -0.00049 -0.00049 2.79581 R22 2.04397 0.00001 0.00000 0.00004 0.00004 2.04401 R23 2.79567 -0.00004 0.00000 -0.00020 -0.00020 2.79547 R24 2.27098 0.00000 0.00000 -0.00003 -0.00003 2.27095 R25 2.27095 0.00003 0.00000 0.00002 0.00002 2.27097 A1 2.06859 -0.00006 0.00000 -0.00061 -0.00061 2.06798 A2 2.09604 0.00003 0.00000 0.00009 0.00009 2.09613 A3 2.09038 0.00003 0.00000 0.00047 0.00047 2.09085 A4 2.08685 0.00006 0.00000 0.00121 0.00121 2.08806 A5 2.07622 -0.00002 0.00000 -0.00010 -0.00010 2.07612 A6 1.72710 0.00005 0.00000 0.00029 0.00029 1.72739 A7 2.03591 -0.00002 0.00000 -0.00084 -0.00084 2.03507 A8 1.64729 -0.00008 0.00000 -0.00100 -0.00100 1.64629 A9 1.72157 0.00000 0.00000 0.00007 0.00008 1.72165 A10 2.08785 0.00002 0.00000 -0.00109 -0.00109 2.08675 A11 2.07627 0.00001 0.00000 0.00048 0.00048 2.07675 A12 1.72601 0.00004 0.00000 0.00146 0.00146 1.72746 A13 2.03600 -0.00002 0.00000 -0.00008 -0.00008 2.03592 A14 1.64638 -0.00008 0.00000 -0.00051 -0.00051 1.64587 A15 1.72096 0.00002 0.00000 0.00059 0.00059 1.72155 A16 2.06839 -0.00001 0.00000 0.00016 0.00016 2.06855 A17 2.09072 -0.00001 0.00000 -0.00051 -0.00051 2.09022 A18 2.09610 0.00001 0.00000 0.00020 0.00020 2.09630 A19 1.92925 0.00000 0.00000 -0.00045 -0.00045 1.92880 A20 1.86735 -0.00001 0.00000 0.00057 0.00057 1.86792 A21 1.96851 0.00000 0.00000 -0.00011 -0.00012 1.96839 A22 1.84455 0.00000 0.00000 -0.00019 -0.00019 1.84436 A23 1.94066 0.00000 0.00000 0.00005 0.00005 1.94072 A24 1.90773 0.00001 0.00000 0.00016 0.00016 1.90789 A25 1.96847 0.00002 0.00000 0.00006 0.00005 1.96852 A26 1.92922 -0.00002 0.00000 0.00019 0.00020 1.92941 A27 1.86748 -0.00002 0.00000 -0.00047 -0.00047 1.86702 A28 1.94090 0.00000 0.00000 -0.00018 -0.00018 1.94072 A29 1.90759 0.00001 0.00000 0.00027 0.00027 1.90787 A30 1.84437 0.00000 0.00000 0.00012 0.00012 1.84449 A31 1.90732 0.00002 0.00000 0.00004 0.00004 1.90735 A32 1.87049 0.00002 0.00000 -0.00008 -0.00009 1.87040 A33 1.56812 -0.00004 0.00000 -0.00237 -0.00237 1.56575 A34 1.70691 -0.00003 0.00000 0.00223 0.00223 1.70914 A35 2.21032 0.00001 0.00000 0.00119 0.00119 2.21151 A36 1.87578 0.00005 0.00000 0.00047 0.00047 1.87624 A37 2.09520 -0.00004 0.00000 -0.00145 -0.00145 2.09375 A38 1.86917 0.00001 0.00000 0.00044 0.00044 1.86960 A39 1.56531 0.00000 0.00000 0.00169 0.00169 1.56700 A40 1.70711 0.00000 0.00000 -0.00145 -0.00145 1.70566 A41 2.21183 -0.00002 0.00000 -0.00082 -0.00082 2.21102 A42 1.87650 0.00001 0.00000 -0.00016 -0.00016 1.87634 A43 2.09491 0.00001 0.00000 0.00056 0.00056 2.09547 A44 1.87543 -0.00004 0.00000 -0.00030 -0.00030 1.87513 A45 2.12554 0.00003 0.00000 0.00017 0.00017 2.12571 A46 2.28218 0.00002 0.00000 0.00014 0.00014 2.28232 A47 1.87520 -0.00003 0.00000 -0.00014 -0.00014 1.87506 A48 2.12549 0.00001 0.00000 -0.00006 -0.00006 2.12543 A49 2.28247 0.00002 0.00000 0.00020 0.00020 2.28267 D1 -0.61822 0.00004 0.00000 0.00087 0.00087 -0.61735 D2 2.96673 0.00001 0.00000 0.00042 0.00042 2.96715 D3 1.13189 -0.00002 0.00000 0.00019 0.00018 1.13207 D4 2.77665 0.00004 0.00000 0.00102 0.00103 2.77767 D5 0.07841 0.00001 0.00000 0.00058 0.00058 0.07899 D6 -1.75643 -0.00002 0.00000 0.00034 0.00034 -1.75609 D7 0.00077 -0.00002 0.00000 0.00067 0.00068 0.00144 D8 -2.88927 0.00000 0.00000 0.00130 0.00130 -2.88797 D9 2.88993 -0.00002 0.00000 0.00046 0.00046 2.89039 D10 -0.00011 0.00000 0.00000 0.00109 0.00109 0.00098 D11 2.77069 0.00000 0.00000 -0.00538 -0.00538 2.76531 D12 -1.51227 -0.00002 0.00000 -0.00551 -0.00551 -1.51779 D13 0.58595 -0.00001 0.00000 -0.00501 -0.00501 0.58094 D14 -0.80429 0.00003 0.00000 -0.00477 -0.00477 -0.80907 D15 1.19593 0.00001 0.00000 -0.00491 -0.00491 1.19102 D16 -2.98903 0.00002 0.00000 -0.00440 -0.00440 -2.99344 D17 0.97502 -0.00002 0.00000 -0.00537 -0.00537 0.96965 D18 2.97524 -0.00003 0.00000 -0.00551 -0.00551 2.96973 D19 -1.20972 -0.00003 0.00000 -0.00500 -0.00500 -1.21472 D20 -0.98251 -0.00003 0.00000 -0.00520 -0.00520 -0.98771 D21 3.05624 -0.00003 0.00000 -0.00553 -0.00553 3.05071 D22 0.95606 0.00001 0.00000 -0.00386 -0.00386 0.95220 D23 1.12706 0.00001 0.00000 -0.00413 -0.00413 1.12293 D24 -1.11737 0.00002 0.00000 -0.00446 -0.00446 -1.12183 D25 3.06563 0.00006 0.00000 -0.00279 -0.00279 3.06284 D26 -3.09983 -0.00002 0.00000 -0.00519 -0.00519 -3.10503 D27 0.93892 -0.00002 0.00000 -0.00552 -0.00552 0.93340 D28 -1.16127 0.00002 0.00000 -0.00385 -0.00385 -1.16512 D29 0.61618 -0.00002 0.00000 0.00160 0.00160 0.61777 D30 -2.77777 -0.00004 0.00000 0.00086 0.00086 -2.77691 D31 -2.96592 0.00000 0.00000 -0.00014 -0.00014 -2.96607 D32 -0.07668 -0.00003 0.00000 -0.00088 -0.00088 -0.07756 D33 -1.13245 0.00005 0.00000 0.00160 0.00160 -1.13085 D34 1.75679 0.00002 0.00000 0.00086 0.00087 1.75765 D35 -0.58258 0.00001 0.00000 -0.00583 -0.00583 -0.58842 D36 -2.76758 0.00001 0.00000 -0.00579 -0.00579 -2.77336 D37 1.51554 0.00002 0.00000 -0.00578 -0.00578 1.50977 D38 2.98963 -0.00001 0.00000 -0.00427 -0.00428 2.98535 D39 0.80464 -0.00001 0.00000 -0.00423 -0.00423 0.80040 D40 -1.19543 0.00001 0.00000 -0.00422 -0.00422 -1.19965 D41 1.21147 0.00001 0.00000 -0.00466 -0.00466 1.20681 D42 -0.97352 0.00001 0.00000 -0.00462 -0.00462 -0.97814 D43 -2.97359 0.00003 0.00000 -0.00460 -0.00460 -2.97820 D44 0.98451 -0.00001 0.00000 -0.00566 -0.00566 0.97885 D45 -3.05404 -0.00002 0.00000 -0.00577 -0.00577 -3.05981 D46 -0.95457 -0.00002 0.00000 -0.00505 -0.00505 -0.95962 D47 -1.12568 -0.00002 0.00000 -0.00468 -0.00468 -1.13036 D48 1.11896 -0.00003 0.00000 -0.00480 -0.00479 1.11417 D49 -3.06475 -0.00003 0.00000 -0.00408 -0.00407 -3.06883 D50 3.10142 0.00002 0.00000 -0.00459 -0.00459 3.09683 D51 -0.93713 0.00000 0.00000 -0.00471 -0.00470 -0.94183 D52 1.16234 0.00001 0.00000 -0.00399 -0.00399 1.15836 D53 -0.00202 0.00001 0.00000 0.00722 0.00722 0.00520 D54 2.17661 0.00000 0.00000 0.00738 0.00738 2.18399 D55 -2.07695 0.00001 0.00000 0.00759 0.00759 -2.06936 D56 -2.18055 0.00001 0.00000 0.00787 0.00787 -2.17268 D57 -0.00191 0.00000 0.00000 0.00803 0.00803 0.00611 D58 2.02771 0.00000 0.00000 0.00824 0.00824 2.03595 D59 2.07286 0.00000 0.00000 0.00797 0.00797 2.08082 D60 -2.03170 -0.00001 0.00000 0.00813 0.00813 -2.02357 D61 -0.00208 0.00000 0.00000 0.00834 0.00834 0.00626 D62 -0.15897 -0.00001 0.00000 -0.00002 -0.00002 -0.15899 D63 2.99084 -0.00002 0.00000 -0.00049 -0.00049 2.99035 D64 0.15836 0.00001 0.00000 0.00094 0.00094 0.15930 D65 -2.99037 0.00000 0.00000 0.00050 0.00050 -2.98988 D66 -0.00096 0.00000 0.00000 0.00565 0.00565 0.00469 D67 -1.79595 0.00000 0.00000 0.00341 0.00342 -1.79253 D68 1.81854 0.00001 0.00000 0.00414 0.00414 1.82268 D69 1.79816 -0.00002 0.00000 0.00299 0.00298 1.80114 D70 0.00317 -0.00003 0.00000 0.00075 0.00075 0.00392 D71 -2.66553 -0.00002 0.00000 0.00148 0.00148 -2.66405 D72 -1.82048 0.00000 0.00000 0.00300 0.00300 -1.81749 D73 2.66772 0.00000 0.00000 0.00076 0.00076 2.66848 D74 -0.00098 0.00001 0.00000 0.00149 0.00149 0.00051 D75 -1.83742 -0.00003 0.00000 -0.00185 -0.00184 -1.83926 D76 1.29495 -0.00001 0.00000 -0.00132 -0.00131 1.29364 D77 0.09684 0.00000 0.00000 -0.00095 -0.00095 0.09590 D78 -3.05398 0.00001 0.00000 -0.00042 -0.00042 -3.05439 D79 2.79880 0.00003 0.00000 -0.00013 -0.00013 2.79867 D80 -0.35202 0.00005 0.00000 0.00040 0.00040 -0.35162 D81 1.83791 0.00000 0.00000 -0.00166 -0.00166 1.83625 D82 -1.29567 0.00001 0.00000 -0.00116 -0.00116 -1.29683 D83 -0.09519 -0.00002 0.00000 -0.00153 -0.00153 -0.09672 D84 3.05442 -0.00001 0.00000 -0.00103 -0.00103 3.05339 D85 -2.80152 0.00000 0.00000 -0.00044 -0.00044 -2.80196 D86 0.34808 0.00001 0.00000 0.00006 0.00006 0.34814 Item Value Threshold Converged? Maximum Force 0.000197 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.016836 0.000060 NO RMS Displacement 0.004084 0.000040 NO Predicted change in Energy=-9.244147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993803 1.090294 0.639878 2 6 0 0.344362 0.896087 0.311999 3 6 0 -0.623603 3.449290 0.379345 4 6 0 -1.490723 2.402418 0.675288 5 1 0 -1.568181 0.283100 1.086452 6 1 0 -2.447049 2.604369 1.150032 7 6 0 1.004732 1.800968 -0.707960 8 1 0 2.092801 1.789053 -0.584072 9 1 0 0.813971 1.363688 -1.696883 10 6 0 0.449658 3.256277 -0.672267 11 1 0 1.256249 3.984461 -0.536431 12 1 0 -0.005597 3.495193 -1.642478 13 1 0 -0.948548 4.470724 0.562918 14 1 0 0.779827 -0.092101 0.440541 15 8 0 -0.362633 2.004266 3.714953 16 6 0 1.297691 1.922944 2.094202 17 6 0 0.808777 3.227771 2.127205 18 1 0 2.272441 1.606225 1.748339 19 1 0 1.329055 4.120979 1.808702 20 6 0 0.608917 1.162651 3.160225 21 8 0 0.767247 0.036391 3.548338 22 6 0 -0.191511 3.300806 3.214595 23 8 0 -0.804665 4.235477 3.655758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391369 0.000000 3 C 2.402038 2.731362 0.000000 4 C 1.403514 2.401780 1.391193 0.000000 5 H 1.086693 2.152522 3.378903 2.160224 0.000000 6 H 2.159769 3.378239 2.152395 1.086612 2.482890 7 C 2.513139 1.514997 2.559428 2.915890 3.484785 8 H 3.393146 2.158094 3.326170 3.847576 4.296666 9 H 2.967026 2.115371 3.275222 3.466665 3.819591 10 C 2.914925 2.559368 1.514936 2.511983 4.000569 11 H 3.850018 3.330079 2.158448 3.393667 4.930643 12 H 3.459659 3.270750 2.114665 2.961721 4.495139 13 H 3.381608 3.809541 1.087481 2.141137 4.265469 14 H 2.140925 1.087506 3.809831 3.381292 2.463965 15 O 3.269527 3.648013 3.644514 3.266600 3.365231 16 C 2.838893 2.267051 2.993633 3.165196 3.452228 17 C 3.167057 2.991221 2.270639 2.842001 3.924817 18 H 3.487581 2.506961 3.695687 3.993339 4.115718 19 H 3.993353 3.689129 2.511395 3.491307 4.862607 20 C 2.987657 2.872879 3.805406 3.481439 3.132715 21 O 3.559655 3.375173 4.860541 4.353266 3.402348 22 C 3.487005 3.807216 2.871827 2.990506 3.940909 23 O 4.361592 4.863385 3.374279 3.565667 4.775519 6 7 8 9 10 6 H 0.000000 7 C 4.001547 0.000000 8 H 4.927686 1.095164 0.000000 9 H 4.503162 1.097986 1.747767 0.000000 10 C 3.483772 1.557981 2.204642 2.182763 0.000000 11 H 4.296886 2.204614 2.349874 2.900122 1.095122 12 H 3.814756 2.182770 2.904206 2.284287 1.098019 13 H 2.464444 3.543731 4.213876 4.226919 2.226105 14 H 4.264629 2.225612 2.512463 2.586324 3.543867 15 O 3.359126 4.633917 4.955511 5.575187 4.634118 16 C 3.921590 2.820074 2.797012 3.862523 3.185952 17 C 3.455995 3.179989 3.327108 4.254231 2.822557 18 H 4.860848 2.770995 2.346452 3.749068 3.450296 19 H 4.122246 3.438201 3.427325 4.489665 2.770606 20 C 3.931711 3.940428 4.076033 4.865590 4.369969 21 O 4.762150 4.613698 4.680355 5.410753 5.318086 22 C 3.136063 4.366572 4.683305 5.374573 3.939642 23 O 3.411246 5.314394 5.688273 6.286328 4.611286 11 12 13 14 15 11 H 0.000000 12 H 1.747849 0.000000 13 H 2.511205 2.589322 0.000000 14 H 4.218983 4.221912 4.880741 0.000000 15 O 4.961474 5.572469 4.045001 4.052376 0.000000 16 C 3.342425 4.258322 3.725802 2.657666 2.321664 17 C 2.804955 3.865906 2.660849 3.723873 2.321662 18 H 3.450917 4.500588 4.470497 2.611999 3.312042 19 H 2.350232 3.752806 2.619499 4.463582 3.313016 20 C 4.695415 5.374415 4.484980 3.000049 1.399982 21 O 5.701905 6.285314 5.614266 3.110477 2.275285 22 C 4.078430 4.864515 2.995530 4.488952 1.400235 23 O 4.678122 5.409051 3.105109 5.619268 2.275346 16 17 18 19 20 16 C 0.000000 17 C 1.393807 0.000000 18 H 1.081697 2.217039 0.000000 19 H 2.216721 1.081644 2.686561 0.000000 20 C 1.479479 2.317713 2.226542 3.331203 0.000000 21 O 2.440280 3.493744 2.823116 4.475022 1.201733 22 C 2.317651 1.479300 3.330551 2.227406 2.283714 23 O 3.493732 2.440316 4.474348 2.824444 3.418483 21 22 23 21 O 0.000000 22 C 3.418627 0.000000 23 O 4.484949 1.201745 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 -0.934041 -0.707100 1.458536 2 6 0 -1.311688 -1.366360 0.292918 3 6 0 -1.309515 1.364983 0.302994 4 6 0 -0.932148 0.696406 1.463173 5 1 0 -0.429209 -1.250415 2.252800 6 1 0 -0.424937 1.232459 2.260737 7 6 0 -2.396719 -0.775576 -0.583951 8 1 0 -2.320159 -1.165558 -1.604459 9 1 0 -3.357081 -1.141776 -0.197719 10 6 0 -2.398023 0.782379 -0.574933 11 1 0 -2.328354 1.184264 -1.591263 12 1 0 -3.356578 1.142430 -0.178471 13 1 0 -1.155029 2.439592 0.240024 14 1 0 -1.160868 -2.441118 0.223509 15 8 0 2.069310 0.001000 0.377662 16 6 0 0.382331 -0.696752 -1.056692 17 6 0 0.381778 0.697055 -1.056860 18 1 0 0.007784 -1.343604 -1.838591 19 1 0 0.003530 1.342954 -1.837691 20 6 0 1.508501 -1.141112 -0.206312 21 8 0 1.936346 -2.241623 0.017263 22 6 0 1.507851 1.142602 -0.207288 23 8 0 1.935711 2.243326 0.015277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239414 0.8480098 0.6468550 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3981861900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000975 0.000060 0.000074 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683394873 A.U. after 11 cycles NFock= 11 Conv=0.75D-09 -V/T= 2.0092 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 0.000019015 0.000187345 -0.000072741 2 6 -0.000012140 -0.000034348 -0.000012717 3 6 0.000067675 -0.000112909 -0.000061910 4 6 0.000005834 -0.000120887 0.000086800 5 1 0.000013228 0.000039144 -0.000004988 6 1 -0.000030202 0.000021893 0.000016832 7 6 -0.000013770 -0.000001468 0.000010362 8 1 -0.000000385 -0.000008320 -0.000016984 9 1 -0.000013017 -0.000013541 0.000008150 10 6 -0.000019875 0.000050434 -0.000001219 11 1 0.000002384 0.000004830 0.000008325 12 1 0.000012719 0.000006623 -0.000007486 13 1 -0.000014934 -0.000012909 0.000001674 14 1 -0.000009117 -0.000001960 0.000024210 15 8 0.000000940 -0.000015840 -0.000009381 16 6 0.000133476 -0.000149186 -0.000021028 17 6 -0.000028439 0.000049294 -0.000024782 18 1 -0.000008322 0.000081961 -0.000044625 19 1 -0.000012043 0.000008668 0.000021893 20 6 -0.000090205 0.000048414 0.000079860 21 8 0.000009569 0.000001422 0.000006399 22 6 -0.000028538 -0.000018304 0.000018324 23 8 0.000016148 -0.000010356 -0.000004968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187345 RMS 0.000049268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144903 RMS 0.000021872 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03081 0.00079 0.00281 0.00741 0.00857 Eigenvalues --- 0.01308 0.01451 0.01732 0.02006 0.02208 Eigenvalues --- 0.02325 0.02612 0.02807 0.02995 0.03427 Eigenvalues --- 0.03545 0.03781 0.03896 0.03935 0.04224 Eigenvalues --- 0.04308 0.04454 0.04651 0.04944 0.06160 Eigenvalues --- 0.06447 0.06880 0.07095 0.07395 0.07967 Eigenvalues --- 0.09924 0.10321 0.10752 0.11532 0.11733 Eigenvalues --- 0.12140 0.14011 0.16853 0.18367 0.20367 Eigenvalues --- 0.21195 0.23008 0.23475 0.25179 0.25474 Eigenvalues --- 0.26167 0.27738 0.28476 0.28715 0.28928 Eigenvalues --- 0.29084 0.29369 0.29433 0.29552 0.29791 Eigenvalues --- 0.29861 0.30246 0.30464 0.37227 0.39617 Eigenvalues --- 0.41363 0.75183 0.76149 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D1 1 0.58234 0.50826 -0.15339 0.14889 0.14869 D4 D85 D80 D79 D12 1 0.14584 -0.14380 0.14086 0.13752 -0.13149 RFO step: Lambda0=7.054711221D-09 Lambda=-1.83603774D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381825 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62931 -0.00003 0.00000 -0.00018 -0.00018 2.62913 R2 2.65226 -0.00014 0.00000 -0.00028 -0.00028 2.65198 R3 2.05355 -0.00004 0.00000 -0.00005 -0.00005 2.05351 R4 2.86293 -0.00002 0.00000 -0.00017 -0.00017 2.86276 R5 2.05509 0.00000 0.00000 -0.00003 -0.00003 2.05506 R6 4.28411 0.00001 0.00000 0.00409 0.00409 4.28819 R7 2.62897 -0.00002 0.00000 0.00013 0.00013 2.62911 R8 2.86281 -0.00001 0.00000 0.00000 0.00000 2.86281 R9 2.05504 -0.00001 0.00000 0.00002 0.00002 2.05506 R10 4.29089 -0.00001 0.00000 -0.00330 -0.00330 4.28758 R11 2.05340 0.00004 0.00000 0.00006 0.00006 2.05346 R12 2.06956 0.00000 0.00000 -0.00004 -0.00004 2.06952 R13 2.07489 0.00000 0.00000 0.00004 0.00004 2.07493 R14 2.94416 0.00001 0.00000 0.00008 0.00008 2.94424 R15 2.06948 0.00001 0.00000 0.00006 0.00006 2.06954 R16 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R17 2.64558 -0.00003 0.00000 0.00020 0.00020 2.64578 R18 2.64606 -0.00001 0.00000 -0.00038 -0.00038 2.64568 R19 2.63391 0.00004 0.00000 0.00013 0.00013 2.63404 R20 2.04411 -0.00002 0.00000 -0.00008 -0.00008 2.04403 R21 2.79581 0.00008 0.00000 -0.00014 -0.00014 2.79567 R22 2.04401 -0.00001 0.00000 0.00001 0.00001 2.04403 R23 2.79547 0.00003 0.00000 0.00034 0.00034 2.79581 R24 2.27095 0.00000 0.00000 0.00000 0.00000 2.27095 R25 2.27097 -0.00002 0.00000 -0.00001 -0.00001 2.27096 A1 2.06798 0.00007 0.00000 0.00023 0.00023 2.06821 A2 2.09613 -0.00002 0.00000 0.00005 0.00006 2.09619 A3 2.09085 -0.00005 0.00000 -0.00022 -0.00022 2.09063 A4 2.08806 -0.00002 0.00000 -0.00058 -0.00058 2.08748 A5 2.07612 0.00002 0.00000 0.00017 0.00017 2.07629 A6 1.72739 -0.00002 0.00000 -0.00010 -0.00010 1.72730 A7 2.03507 0.00001 0.00000 0.00061 0.00062 2.03568 A8 1.64629 0.00003 0.00000 -0.00010 -0.00010 1.64619 A9 1.72165 -0.00001 0.00000 -0.00027 -0.00027 1.72137 A10 2.08675 0.00003 0.00000 0.00069 0.00069 2.08744 A11 2.07675 -0.00002 0.00000 -0.00040 -0.00040 2.07635 A12 1.72746 -0.00001 0.00000 -0.00021 -0.00021 1.72726 A13 2.03592 -0.00001 0.00000 -0.00033 -0.00033 2.03560 A14 1.64587 0.00003 0.00000 0.00049 0.00048 1.64635 A15 1.72155 -0.00001 0.00000 -0.00015 -0.00015 1.72140 A16 2.06855 -0.00003 0.00000 -0.00019 -0.00019 2.06836 A17 2.09022 0.00003 0.00000 0.00028 0.00028 2.09049 A18 2.09630 0.00000 0.00000 -0.00018 -0.00018 2.09611 A19 1.92880 0.00000 0.00000 0.00034 0.00035 1.92915 A20 1.86792 0.00000 0.00000 -0.00044 -0.00044 1.86748 A21 1.96839 -0.00001 0.00000 0.00000 0.00000 1.96839 A22 1.84436 0.00000 0.00000 0.00007 0.00007 1.84443 A23 1.94072 0.00001 0.00000 0.00004 0.00004 1.94076 A24 1.90789 0.00000 0.00000 -0.00004 -0.00003 1.90786 A25 1.96852 -0.00003 0.00000 -0.00007 -0.00007 1.96844 A26 1.92941 0.00001 0.00000 -0.00029 -0.00029 1.92912 A27 1.86702 0.00001 0.00000 0.00041 0.00041 1.86743 A28 1.94072 0.00001 0.00000 0.00004 0.00004 1.94076 A29 1.90787 0.00000 0.00000 0.00002 0.00002 1.90789 A30 1.84449 -0.00001 0.00000 -0.00009 -0.00009 1.84440 A31 1.90735 0.00000 0.00000 -0.00002 -0.00002 1.90734 A32 1.87040 -0.00003 0.00000 -0.00041 -0.00042 1.86998 A33 1.56575 0.00001 0.00000 0.00075 0.00076 1.56651 A34 1.70914 0.00002 0.00000 -0.00210 -0.00209 1.70704 A35 2.21151 -0.00001 0.00000 -0.00041 -0.00041 2.21111 A36 1.87624 -0.00004 0.00000 0.00005 0.00005 1.87630 A37 2.09375 0.00005 0.00000 0.00113 0.00113 2.09488 A38 1.86960 0.00000 0.00000 0.00030 0.00029 1.86989 A39 1.56700 0.00000 0.00000 -0.00072 -0.00072 1.56628 A40 1.70566 0.00000 0.00000 0.00209 0.00209 1.70775 A41 2.21102 0.00001 0.00000 -0.00006 -0.00006 2.21096 A42 1.87634 0.00000 0.00000 -0.00019 -0.00019 1.87616 A43 2.09547 -0.00001 0.00000 -0.00044 -0.00044 2.09503 A44 1.87513 0.00002 0.00000 0.00000 0.00000 1.87512 A45 2.12571 -0.00001 0.00000 -0.00016 -0.00016 2.12555 A46 2.28232 -0.00001 0.00000 0.00016 0.00016 2.28248 A47 1.87506 0.00002 0.00000 0.00012 0.00011 1.87518 A48 2.12543 -0.00001 0.00000 0.00015 0.00015 2.12558 A49 2.28267 -0.00001 0.00000 -0.00026 -0.00026 2.28240 D1 -0.61735 -0.00001 0.00000 -0.00007 -0.00006 -0.61742 D2 2.96715 -0.00001 0.00000 -0.00072 -0.00073 2.96643 D3 1.13207 0.00001 0.00000 -0.00039 -0.00040 1.13167 D4 2.77767 0.00000 0.00000 -0.00031 -0.00031 2.77736 D5 0.07899 0.00000 0.00000 -0.00097 -0.00097 0.07802 D6 -1.75609 0.00002 0.00000 -0.00064 -0.00064 -1.75673 D7 0.00144 0.00002 0.00000 -0.00182 -0.00182 -0.00038 D8 -2.88797 0.00001 0.00000 -0.00137 -0.00137 -2.88934 D9 2.89039 0.00001 0.00000 -0.00154 -0.00154 2.88885 D10 0.00098 0.00000 0.00000 -0.00109 -0.00109 -0.00011 D11 2.76531 0.00000 0.00000 0.00440 0.00440 2.76971 D12 -1.51779 -0.00001 0.00000 0.00442 0.00442 -1.51337 D13 0.58094 -0.00001 0.00000 0.00408 0.00408 0.58502 D14 -0.80907 0.00000 0.00000 0.00494 0.00494 -0.80412 D15 1.19102 0.00000 0.00000 0.00496 0.00496 1.19598 D16 -2.99344 -0.00001 0.00000 0.00462 0.00462 -2.98881 D17 0.96965 0.00001 0.00000 0.00469 0.00469 0.97434 D18 2.96973 0.00000 0.00000 0.00471 0.00471 2.97444 D19 -1.21472 0.00000 0.00000 0.00437 0.00437 -1.21035 D20 -0.98771 0.00003 0.00000 0.00503 0.00502 -0.98268 D21 3.05071 0.00004 0.00000 0.00527 0.00527 3.05598 D22 0.95220 -0.00001 0.00000 0.00416 0.00416 0.95636 D23 1.12293 0.00001 0.00000 0.00439 0.00438 1.12732 D24 -1.12183 0.00002 0.00000 0.00463 0.00463 -1.11720 D25 3.06284 -0.00003 0.00000 0.00352 0.00352 3.06636 D26 -3.10503 0.00002 0.00000 0.00495 0.00495 -3.10008 D27 0.93340 0.00004 0.00000 0.00519 0.00519 0.93859 D28 -1.16512 -0.00002 0.00000 0.00409 0.00409 -1.16103 D29 0.61777 0.00000 0.00000 -0.00013 -0.00013 0.61764 D30 -2.77691 0.00001 0.00000 -0.00052 -0.00052 -2.77742 D31 -2.96607 -0.00001 0.00000 -0.00032 -0.00032 -2.96639 D32 -0.07756 0.00001 0.00000 -0.00071 -0.00071 -0.07827 D33 -1.13085 -0.00004 0.00000 -0.00076 -0.00076 -1.13161 D34 1.75765 -0.00002 0.00000 -0.00114 -0.00114 1.75651 D35 -0.58842 0.00000 0.00000 0.00418 0.00418 -0.58423 D36 -2.77336 0.00000 0.00000 0.00441 0.00441 -2.76895 D37 1.50977 -0.00001 0.00000 0.00444 0.00444 1.51421 D38 2.98535 0.00001 0.00000 0.00439 0.00439 2.98975 D39 0.80040 0.00001 0.00000 0.00462 0.00463 0.80503 D40 -1.19965 0.00000 0.00000 0.00466 0.00466 -1.19500 D41 1.20681 0.00001 0.00000 0.00437 0.00437 1.21118 D42 -0.97814 0.00001 0.00000 0.00460 0.00460 -0.97354 D43 -2.97820 0.00000 0.00000 0.00463 0.00463 -2.97356 D44 0.97885 0.00002 0.00000 0.00518 0.00518 0.98403 D45 -3.05981 0.00003 0.00000 0.00490 0.00490 -3.05491 D46 -0.95962 0.00002 0.00000 0.00450 0.00450 -0.95512 D47 -1.13036 -0.00002 0.00000 0.00439 0.00440 -1.12596 D48 1.11417 -0.00001 0.00000 0.00412 0.00412 1.11829 D49 -3.06883 -0.00001 0.00000 0.00372 0.00372 -3.06511 D50 3.09683 -0.00001 0.00000 0.00465 0.00465 3.10148 D51 -0.94183 0.00000 0.00000 0.00438 0.00438 -0.93746 D52 1.15836 -0.00001 0.00000 0.00398 0.00398 1.16233 D53 0.00520 -0.00001 0.00000 -0.00576 -0.00576 -0.00056 D54 2.18399 -0.00001 0.00000 -0.00618 -0.00618 2.17782 D55 -2.06936 0.00000 0.00000 -0.00625 -0.00625 -2.07561 D56 -2.17268 -0.00001 0.00000 -0.00625 -0.00625 -2.17893 D57 0.00611 -0.00001 0.00000 -0.00666 -0.00666 -0.00055 D58 2.03595 -0.00001 0.00000 -0.00674 -0.00674 2.02921 D59 2.08082 -0.00002 0.00000 -0.00634 -0.00634 2.07448 D60 -2.02357 -0.00001 0.00000 -0.00675 -0.00675 -2.03032 D61 0.00626 -0.00001 0.00000 -0.00683 -0.00683 -0.00057 D62 -0.15899 0.00000 0.00000 -0.00040 -0.00040 -0.15939 D63 2.99035 0.00000 0.00000 -0.00048 -0.00048 2.98988 D64 0.15930 0.00000 0.00000 0.00005 0.00005 0.15935 D65 -2.98988 0.00000 0.00000 -0.00004 -0.00004 -2.98992 D66 0.00469 0.00000 0.00000 -0.00547 -0.00547 -0.00078 D67 -1.79253 0.00000 0.00000 -0.00472 -0.00472 -1.79725 D68 1.82268 0.00000 0.00000 -0.00308 -0.00308 1.81960 D69 1.80114 -0.00001 0.00000 -0.00500 -0.00500 1.79614 D70 0.00392 -0.00001 0.00000 -0.00425 -0.00425 -0.00033 D71 -2.66405 -0.00001 0.00000 -0.00261 -0.00261 -2.66666 D72 -1.81749 0.00000 0.00000 -0.00297 -0.00297 -1.82046 D73 2.66848 -0.00001 0.00000 -0.00222 -0.00222 2.66626 D74 0.00051 0.00000 0.00000 -0.00058 -0.00058 -0.00008 D75 -1.83926 0.00003 0.00000 0.00186 0.00186 -1.83740 D76 1.29364 0.00003 0.00000 0.00194 0.00195 1.29558 D77 0.09590 0.00000 0.00000 0.00060 0.00060 0.09650 D78 -3.05439 0.00000 0.00000 0.00069 0.00069 -3.05370 D79 2.79867 -0.00001 0.00000 0.00200 0.00200 2.80068 D80 -0.35162 -0.00001 0.00000 0.00209 0.00209 -0.34953 D81 1.83625 0.00000 0.00000 0.00142 0.00142 1.83767 D82 -1.29683 0.00000 0.00000 0.00151 0.00151 -1.29532 D83 -0.09672 0.00000 0.00000 0.00034 0.00034 -0.09638 D84 3.05339 0.00000 0.00000 0.00043 0.00043 3.05382 D85 -2.80196 0.00000 0.00000 0.00173 0.00173 -2.80023 D86 0.34814 0.00000 0.00000 0.00183 0.00183 0.34997 Item Value Threshold Converged? Maximum Force 0.000145 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.015529 0.000060 NO RMS Displacement 0.003818 0.000040 NO Predicted change in Energy=-9.145046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994762 1.091544 0.640862 2 6 0 0.342941 0.895413 0.312643 3 6 0 -0.621937 3.449709 0.378419 4 6 0 -1.490543 2.403992 0.674413 5 1 0 -1.569844 0.285676 1.088864 6 1 0 -2.447053 2.607587 1.148157 7 6 0 1.002903 1.798237 -0.709267 8 1 0 2.091367 1.782647 -0.589496 9 1 0 0.806848 1.361623 -1.697471 10 6 0 0.452806 3.255426 -0.671442 11 1 0 1.261590 3.980512 -0.531886 12 1 0 0.000841 3.498295 -1.642188 13 1 0 -0.946536 4.471541 0.560433 14 1 0 0.777785 -0.092767 0.443195 15 8 0 -0.361674 2.000719 3.714741 16 6 0 1.298969 1.926056 2.093968 17 6 0 0.805825 3.229338 2.127934 18 1 0 2.274053 1.612936 1.745905 19 1 0 1.323878 4.124613 1.811590 20 6 0 0.613054 1.162850 3.159651 21 8 0 0.775465 0.037085 3.547519 22 6 0 -0.195033 3.297993 3.215331 23 8 0 -0.811531 4.230307 3.656804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391275 0.000000 3 C 2.401836 2.731253 0.000000 4 C 1.403368 2.401739 1.391263 0.000000 5 H 1.086668 2.152451 3.378515 2.159935 0.000000 6 H 2.159833 3.378415 2.152374 1.086644 2.482797 7 C 2.512554 1.514906 2.559400 2.915267 3.484271 8 H 3.393465 2.158248 3.328359 3.848846 4.296776 9 H 2.964210 2.114975 3.272743 3.462711 3.817066 10 C 2.915472 2.559326 1.514935 2.512543 4.001150 11 H 3.848714 3.327909 2.158259 3.393348 4.929063 12 H 3.463523 3.273132 2.114963 2.964518 4.499624 13 H 3.381298 3.809572 1.087490 2.140957 4.264882 14 H 2.140932 1.087489 3.809534 3.381210 2.464035 15 O 3.267435 3.645882 3.646691 3.268114 3.360993 16 C 2.840621 2.269213 2.992408 3.166218 3.454152 17 C 3.166016 2.992782 2.268892 2.840286 3.922832 18 H 3.489716 2.509635 3.691952 3.993250 4.119328 19 H 3.993270 3.692805 2.509118 3.489223 4.861419 20 C 2.989056 2.872270 3.806596 3.484532 3.134109 21 O 3.562898 3.374644 4.862297 4.357956 3.406942 22 C 3.483657 3.806232 2.872862 2.988954 3.935228 23 O 4.356754 4.861865 3.375364 3.562462 4.767542 6 7 8 9 10 6 H 0.000000 7 C 4.000908 0.000000 8 H 4.929221 1.095145 0.000000 9 H 4.498655 1.098006 1.747816 0.000000 10 C 3.484224 1.558023 2.204693 2.182789 0.000000 11 H 4.296685 2.204702 2.349991 2.902406 1.095152 12 H 3.817273 2.182813 2.902053 2.284310 1.098002 13 H 2.464000 3.543869 4.216793 4.224225 2.225896 14 H 4.264793 2.225925 2.511798 2.588155 3.543786 15 O 3.362209 4.634103 4.958974 5.573682 4.634249 16 C 3.923229 2.821722 2.801685 3.864683 3.182877 17 C 3.453658 3.183802 3.336159 4.257003 2.821667 18 H 4.861633 2.770925 2.348675 3.751358 3.443585 19 H 4.118427 3.445253 3.440793 4.496103 2.771227 20 C 3.936703 3.940078 4.077458 4.865048 4.368274 21 O 4.769595 4.612332 4.679048 5.409742 5.316150 22 C 3.133922 4.368842 4.690481 5.374841 3.940623 23 O 3.406092 5.316926 5.696395 6.286235 4.613312 11 12 13 14 15 11 H 0.000000 12 H 1.747797 0.000000 13 H 2.511990 2.587715 0.000000 14 H 4.216213 4.224712 4.880567 0.000000 15 O 4.958670 5.574123 4.049282 4.047724 0.000000 16 C 3.334261 4.256282 3.724717 2.659385 2.321684 17 C 2.801183 3.864473 2.659116 3.724985 2.321749 18 H 3.437853 4.494580 4.466448 2.616351 3.312665 19 H 2.348728 3.751171 2.615441 4.467328 3.312702 20 C 4.689058 5.374641 4.487281 2.997139 1.400088 21 O 5.694601 6.285943 5.617150 3.107040 2.275282 22 C 4.077894 4.865591 2.998409 4.486465 1.400035 23 O 4.680315 5.410647 3.108686 5.616242 2.275256 16 17 18 19 20 16 C 0.000000 17 C 1.393876 0.000000 18 H 1.081657 2.216843 0.000000 19 H 2.216757 1.081652 2.686200 0.000000 20 C 1.479406 2.317751 2.227144 3.330852 0.000000 21 O 2.440303 3.493798 2.823984 4.474605 1.201735 22 C 2.317695 1.479481 3.330918 2.227304 2.283624 23 O 3.493743 2.440332 4.474706 2.824174 3.418464 21 22 23 21 O 0.000000 22 C 3.418440 0.000000 23 O 4.484819 1.201739 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 -0.932754 -0.700811 1.461132 2 6 0 -1.310511 -1.365422 0.298705 3 6 0 -1.310964 1.365830 0.297188 4 6 0 -0.933232 0.702557 1.460373 5 1 0 -0.426291 -1.239991 2.257140 6 1 0 -0.427196 1.242805 2.255895 7 6 0 -2.397637 -0.779517 -0.578685 8 1 0 -2.324997 -1.176290 -1.596838 9 1 0 -3.356932 -1.142321 -0.186585 10 6 0 -2.397611 0.778506 -0.579896 11 1 0 -2.324395 1.173700 -1.598630 12 1 0 -3.357099 1.141987 -0.188910 13 1 0 -1.158417 2.440502 0.230522 14 1 0 -1.157318 -2.440064 0.233061 15 8 0 2.069216 -0.000271 0.377827 16 6 0 0.382040 -0.696867 -1.056888 17 6 0 0.382250 0.697009 -1.056907 18 1 0 0.005282 -1.343049 -1.838222 19 1 0 0.005903 1.343150 -1.838466 20 6 0 1.508074 -1.141986 -0.206854 21 8 0 1.935845 -2.242653 0.016104 22 6 0 1.508459 1.141638 -0.206719 23 8 0 1.936536 2.242167 0.016361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240129 0.8479334 0.6468190 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3916585621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000953 -0.000014 0.000004 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395732 A.U. after 11 cycles NFock= 11 Conv=0.53D-09 -V/T= 2.0092 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 0.000034116 0.000032593 -0.000015708 2 6 -0.000036309 0.000000453 0.000000398 3 6 0.000003723 -0.000034575 -0.000020273 4 6 0.000000592 -0.000024624 0.000028428 5 1 0.000005269 0.000011402 -0.000001639 6 1 -0.000006411 0.000005159 0.000007482 7 6 0.000001496 -0.000002611 0.000002199 8 1 -0.000000441 -0.000001577 -0.000002813 9 1 0.000001232 -0.000005514 0.000001620 10 6 0.000001398 0.000022874 0.000008070 11 1 -0.000001149 0.000001503 -0.000001558 12 1 0.000000662 0.000001273 -0.000001243 13 1 -0.000008353 -0.000003494 -0.000000667 14 1 -0.000000435 -0.000000818 -0.000002186 15 8 0.000001345 0.000001807 -0.000004407 16 6 0.000020629 -0.000025857 -0.000005494 17 6 0.000004909 -0.000002058 -0.000009822 18 1 -0.000001773 0.000012011 -0.000005282 19 1 -0.000000255 0.000001811 0.000002490 20 6 -0.000021990 0.000007259 0.000011518 21 8 0.000005554 -0.000003564 0.000006183 22 6 -0.000008045 0.000005561 0.000000272 23 8 0.000004233 0.000000986 0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036309 RMS 0.000012151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030905 RMS 0.000005965 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03104 0.00096 0.00273 0.00688 0.00855 Eigenvalues --- 0.01297 0.01474 0.01728 0.01996 0.02202 Eigenvalues --- 0.02317 0.02605 0.02889 0.02996 0.03413 Eigenvalues --- 0.03545 0.03788 0.03900 0.03943 0.04222 Eigenvalues --- 0.04324 0.04453 0.04652 0.04950 0.06180 Eigenvalues --- 0.06489 0.06881 0.07111 0.07419 0.07962 Eigenvalues --- 0.09923 0.10314 0.10773 0.11532 0.11778 Eigenvalues --- 0.12130 0.14012 0.16878 0.18395 0.20372 Eigenvalues --- 0.21196 0.23020 0.23480 0.25180 0.25485 Eigenvalues --- 0.26184 0.27860 0.28476 0.28719 0.28930 Eigenvalues --- 0.29086 0.29380 0.29436 0.29565 0.29795 Eigenvalues --- 0.29864 0.30251 0.30523 0.37392 0.39658 Eigenvalues --- 0.41656 0.75185 0.76153 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D1 1 -0.58411 -0.50637 0.15282 -0.15059 -0.14912 D4 D85 D80 D79 D12 1 -0.14445 0.14366 -0.13971 -0.13709 0.12991 RFO step: Lambda0=7.568484034D-12 Lambda=-8.53482987D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061689 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62913 -0.00003 0.00000 -0.00008 -0.00008 2.62905 R2 2.65198 -0.00003 0.00000 -0.00011 -0.00011 2.65187 R3 2.05351 -0.00001 0.00000 -0.00004 -0.00004 2.05346 R4 2.86276 0.00000 0.00000 0.00003 0.00003 2.86278 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28819 0.00000 0.00000 0.00019 0.00019 4.28838 R7 2.62911 -0.00001 0.00000 0.00001 0.00001 2.62912 R8 2.86281 0.00000 0.00000 -0.00005 -0.00005 2.86276 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28758 0.00000 0.00000 -0.00028 -0.00028 4.28731 R11 2.05346 0.00001 0.00000 0.00004 0.00004 2.05350 R12 2.06952 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94424 0.00001 0.00000 0.00003 0.00003 2.94426 R15 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06953 R16 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R17 2.64578 0.00000 0.00000 -0.00006 -0.00006 2.64573 R18 2.64568 0.00000 0.00000 0.00001 0.00001 2.64569 R19 2.63404 0.00000 0.00000 0.00003 0.00003 2.63407 R20 2.04403 0.00000 0.00000 -0.00002 -0.00002 2.04401 R21 2.79567 0.00002 0.00000 0.00010 0.00010 2.79577 R22 2.04403 0.00000 0.00000 0.00001 0.00001 2.04404 R23 2.79581 0.00000 0.00000 -0.00001 -0.00001 2.79580 R24 2.27095 0.00001 0.00000 0.00001 0.00001 2.27096 R25 2.27096 0.00000 0.00000 0.00000 0.00000 2.27095 A1 2.06821 0.00002 0.00000 0.00013 0.00013 2.06834 A2 2.09619 -0.00001 0.00000 -0.00009 -0.00009 2.09610 A3 2.09063 -0.00001 0.00000 -0.00008 -0.00008 2.09054 A4 2.08748 0.00000 0.00000 0.00014 0.00014 2.08761 A5 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 A6 1.72730 -0.00001 0.00000 -0.00020 -0.00020 1.72709 A7 2.03568 0.00000 0.00000 -0.00006 -0.00006 2.03563 A8 1.64619 0.00001 0.00000 -0.00004 -0.00004 1.64615 A9 1.72137 0.00000 0.00000 0.00008 0.00008 1.72146 A10 2.08744 0.00001 0.00000 0.00008 0.00008 2.08752 A11 2.07635 -0.00001 0.00000 -0.00015 -0.00015 2.07620 A12 1.72726 -0.00001 0.00000 0.00002 0.00002 1.72728 A13 2.03560 -0.00001 0.00000 0.00000 0.00000 2.03560 A14 1.64635 0.00000 0.00000 0.00014 0.00014 1.64649 A15 1.72140 0.00000 0.00000 -0.00001 -0.00001 1.72139 A16 2.06836 -0.00001 0.00000 -0.00017 -0.00017 2.06819 A17 2.09049 0.00001 0.00000 0.00015 0.00015 2.09064 A18 2.09611 0.00000 0.00000 0.00006 0.00006 2.09617 A19 1.92915 0.00000 0.00000 -0.00004 -0.00004 1.92911 A20 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A21 1.96839 -0.00001 0.00000 0.00001 0.00001 1.96839 A22 1.84443 0.00000 0.00000 -0.00007 -0.00007 1.84437 A23 1.94076 0.00001 0.00000 0.00003 0.00003 1.94078 A24 1.90786 0.00000 0.00000 0.00007 0.00007 1.90793 A25 1.96844 -0.00001 0.00000 -0.00009 -0.00009 1.96835 A26 1.92912 0.00000 0.00000 0.00004 0.00004 1.92917 A27 1.86743 0.00000 0.00000 0.00001 0.00001 1.86744 A28 1.94076 0.00001 0.00000 0.00002 0.00002 1.94078 A29 1.90789 0.00000 0.00000 -0.00001 -0.00001 1.90789 A30 1.84440 0.00000 0.00000 0.00003 0.00003 1.84443 A31 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A32 1.86998 -0.00001 0.00000 -0.00024 -0.00024 1.86974 A33 1.56651 0.00000 0.00000 -0.00012 -0.00012 1.56640 A34 1.70704 0.00001 0.00000 0.00042 0.00042 1.70746 A35 2.21111 0.00000 0.00000 -0.00014 -0.00014 2.21097 A36 1.87630 -0.00001 0.00000 -0.00008 -0.00008 1.87622 A37 2.09488 0.00001 0.00000 0.00022 0.00022 2.09510 A38 1.86989 0.00000 0.00000 0.00019 0.00019 1.87008 A39 1.56628 0.00000 0.00000 0.00028 0.00028 1.56656 A40 1.70775 0.00000 0.00000 -0.00036 -0.00036 1.70740 A41 2.21096 0.00000 0.00000 0.00002 0.00002 2.21098 A42 1.87616 0.00000 0.00000 0.00004 0.00004 1.87620 A43 2.09503 -0.00001 0.00000 -0.00015 -0.00015 2.09488 A44 1.87512 0.00000 0.00000 0.00002 0.00002 1.87515 A45 2.12555 0.00000 0.00000 0.00000 0.00000 2.12555 A46 2.28248 0.00000 0.00000 -0.00002 -0.00002 2.28246 A47 1.87518 0.00000 0.00000 -0.00003 -0.00003 1.87514 A48 2.12558 0.00000 0.00000 0.00000 0.00000 2.12558 A49 2.28240 0.00000 0.00000 0.00003 0.00003 2.28243 D1 -0.61742 0.00000 0.00000 0.00011 0.00011 -0.61730 D2 2.96643 0.00000 0.00000 -0.00005 -0.00005 2.96638 D3 1.13167 0.00000 0.00000 -0.00002 -0.00002 1.13165 D4 2.77736 0.00000 0.00000 0.00030 0.00030 2.77767 D5 0.07802 0.00000 0.00000 0.00014 0.00014 0.07817 D6 -1.75673 0.00001 0.00000 0.00017 0.00017 -1.75656 D7 -0.00038 0.00001 0.00000 0.00039 0.00039 0.00000 D8 -2.88934 0.00000 0.00000 0.00021 0.00021 -2.88913 D9 2.88885 0.00001 0.00000 0.00020 0.00020 2.88905 D10 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D11 2.76971 0.00000 0.00000 -0.00092 -0.00092 2.76879 D12 -1.51337 -0.00001 0.00000 -0.00102 -0.00102 -1.51439 D13 0.58502 -0.00001 0.00000 -0.00093 -0.00093 0.58409 D14 -0.80412 0.00000 0.00000 -0.00075 -0.00075 -0.80488 D15 1.19598 0.00000 0.00000 -0.00085 -0.00085 1.19512 D16 -2.98881 0.00000 0.00000 -0.00076 -0.00076 -2.98957 D17 0.97434 0.00000 0.00000 -0.00069 -0.00069 0.97365 D18 2.97444 0.00000 0.00000 -0.00079 -0.00079 2.97366 D19 -1.21035 0.00000 0.00000 -0.00070 -0.00070 -1.21104 D20 -0.98268 0.00000 0.00000 -0.00079 -0.00079 -0.98347 D21 3.05598 0.00000 0.00000 -0.00054 -0.00054 3.05544 D22 0.95636 -0.00001 0.00000 -0.00078 -0.00078 0.95558 D23 1.12732 0.00000 0.00000 -0.00070 -0.00070 1.12662 D24 -1.11720 0.00000 0.00000 -0.00045 -0.00045 -1.11765 D25 3.06636 -0.00001 0.00000 -0.00069 -0.00069 3.06568 D26 -3.10008 0.00000 0.00000 -0.00075 -0.00075 -3.10083 D27 0.93859 0.00000 0.00000 -0.00050 -0.00050 0.93809 D28 -1.16103 -0.00001 0.00000 -0.00074 -0.00074 -1.16177 D29 0.61764 -0.00001 0.00000 -0.00002 -0.00002 0.61762 D30 -2.77742 0.00000 0.00000 0.00017 0.00017 -2.77725 D31 -2.96639 0.00000 0.00000 -0.00017 -0.00017 -2.96656 D32 -0.07827 0.00000 0.00000 0.00002 0.00002 -0.07825 D33 -1.13161 -0.00001 0.00000 -0.00022 -0.00022 -1.13183 D34 1.75651 0.00000 0.00000 -0.00003 -0.00003 1.75648 D35 -0.58423 0.00001 0.00000 -0.00079 -0.00079 -0.58502 D36 -2.76895 0.00000 0.00000 -0.00078 -0.00078 -2.76973 D37 1.51421 0.00000 0.00000 -0.00084 -0.00084 1.51337 D38 2.98975 0.00000 0.00000 -0.00060 -0.00060 2.98914 D39 0.80503 0.00000 0.00000 -0.00060 -0.00060 0.80443 D40 -1.19500 0.00000 0.00000 -0.00066 -0.00066 -1.19565 D41 1.21118 0.00000 0.00000 -0.00066 -0.00066 1.21052 D42 -0.97354 0.00000 0.00000 -0.00065 -0.00065 -0.97419 D43 -2.97356 0.00000 0.00000 -0.00072 -0.00072 -2.97428 D44 0.98403 0.00000 0.00000 -0.00064 -0.00064 0.98339 D45 -3.05491 0.00000 0.00000 -0.00047 -0.00047 -3.05537 D46 -0.95512 0.00000 0.00000 -0.00060 -0.00060 -0.95572 D47 -1.12596 -0.00001 0.00000 -0.00077 -0.00077 -1.12673 D48 1.11829 -0.00001 0.00000 -0.00059 -0.00059 1.11770 D49 -3.06511 -0.00001 0.00000 -0.00073 -0.00073 -3.06583 D50 3.10148 -0.00001 0.00000 -0.00080 -0.00080 3.10068 D51 -0.93746 0.00000 0.00000 -0.00062 -0.00062 -0.93808 D52 1.16233 -0.00001 0.00000 -0.00076 -0.00076 1.16158 D53 -0.00056 0.00000 0.00000 0.00112 0.00112 0.00056 D54 2.17782 0.00000 0.00000 0.00113 0.00113 2.17894 D55 -2.07561 0.00000 0.00000 0.00117 0.00117 -2.07444 D56 -2.17893 0.00000 0.00000 0.00115 0.00115 -2.17778 D57 -0.00055 0.00000 0.00000 0.00116 0.00116 0.00061 D58 2.02921 0.00000 0.00000 0.00120 0.00120 2.03041 D59 2.07448 0.00000 0.00000 0.00117 0.00117 2.07566 D60 -2.03032 0.00000 0.00000 0.00118 0.00118 -2.02914 D61 -0.00057 0.00000 0.00000 0.00122 0.00122 0.00066 D62 -0.15939 0.00000 0.00000 -0.00016 -0.00016 -0.15955 D63 2.98988 0.00000 0.00000 -0.00024 -0.00024 2.98964 D64 0.15935 0.00000 0.00000 0.00029 0.00029 0.15964 D65 -2.98992 0.00000 0.00000 0.00032 0.00032 -2.98959 D66 -0.00078 0.00000 0.00000 0.00087 0.00087 0.00009 D67 -1.79725 0.00000 0.00000 0.00033 0.00033 -1.79692 D68 1.81960 0.00000 0.00000 0.00056 0.00056 1.82016 D69 1.79614 0.00000 0.00000 0.00045 0.00045 1.79659 D70 -0.00033 0.00000 0.00000 -0.00009 -0.00009 -0.00042 D71 -2.66666 0.00000 0.00000 0.00014 0.00014 -2.66652 D72 -1.82046 0.00000 0.00000 0.00053 0.00053 -1.81992 D73 2.66626 0.00000 0.00000 -0.00001 -0.00001 2.66625 D74 -0.00008 0.00000 0.00000 0.00023 0.00023 0.00015 D75 -1.83740 0.00001 0.00000 0.00007 0.00007 -1.83733 D76 1.29558 0.00001 0.00000 0.00015 0.00015 1.29574 D77 0.09650 0.00000 0.00000 -0.00005 -0.00005 0.09645 D78 -3.05370 0.00000 0.00000 0.00004 0.00004 -3.05367 D79 2.80068 0.00000 0.00000 -0.00008 -0.00008 2.80059 D80 -0.34953 0.00000 0.00000 0.00000 0.00000 -0.34952 D81 1.83767 0.00000 0.00000 -0.00025 -0.00025 1.83742 D82 -1.29532 0.00000 0.00000 -0.00028 -0.00028 -1.29560 D83 -0.09638 0.00000 0.00000 -0.00032 -0.00032 -0.09670 D84 3.05382 0.00000 0.00000 -0.00035 -0.00035 3.05347 D85 -2.80023 0.00000 0.00000 -0.00016 -0.00016 -2.80039 D86 0.34997 0.00000 0.00000 -0.00019 -0.00019 0.34978 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.002308 0.000060 NO RMS Displacement 0.000617 0.000040 NO Predicted change in Energy=-4.267171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994559 1.091403 0.640625 2 6 0 0.343080 0.895417 0.312239 3 6 0 -0.621983 3.449500 0.378715 4 6 0 -1.490489 2.403717 0.674802 5 1 0 -1.569468 0.285360 1.088481 6 1 0 -2.446901 2.607165 1.148856 7 6 0 1.003193 1.798665 -0.709219 8 1 0 2.091594 1.783577 -0.588783 9 1 0 0.808016 1.361984 -1.697568 10 6 0 0.452344 3.255589 -0.671600 11 1 0 1.260792 3.981158 -0.532655 12 1 0 -0.000242 3.497892 -1.642203 13 1 0 -0.946684 4.471246 0.561045 14 1 0 0.777938 -0.092812 0.442395 15 8 0 -0.362105 2.001290 3.714598 16 6 0 1.298857 1.925504 2.094147 17 6 0 0.806177 3.228989 2.127696 18 1 0 2.273901 1.612081 1.746276 19 1 0 1.324615 4.124016 1.811261 20 6 0 0.612349 1.162872 3.159929 21 8 0 0.774243 0.037153 3.548173 22 6 0 -0.194667 3.298413 3.215048 23 8 0 -0.810590 4.231152 3.656421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391232 0.000000 3 C 2.401673 2.731136 0.000000 4 C 1.403311 2.401748 1.391271 0.000000 5 H 1.086647 2.152338 3.378355 2.159816 0.000000 6 H 2.159892 3.378462 2.152434 1.086666 2.482804 7 C 2.512630 1.514920 2.559308 2.915485 3.484308 8 H 3.393359 2.158232 3.327890 3.848706 4.296654 9 H 2.964731 2.114988 3.273159 3.463592 3.817540 10 C 2.915333 2.559353 1.514907 2.512586 4.000984 11 H 3.848880 3.328339 2.158262 3.393497 4.929237 12 H 3.462825 3.272704 2.114950 2.964215 4.498830 13 H 3.381119 3.809455 1.087492 2.140874 4.264704 14 H 2.140888 1.087492 3.809437 3.381187 2.463890 15 O 3.267599 3.646407 3.645952 3.267347 3.361344 16 C 2.840460 2.269314 2.992474 3.166020 3.453799 17 C 3.165960 2.992640 2.268745 2.840185 3.922832 18 H 3.489470 2.509609 3.692219 3.993166 4.118782 19 H 3.993207 3.692469 2.509264 3.489381 4.861421 20 C 2.989006 2.872869 3.806232 3.483889 3.133887 21 O 3.562855 3.375468 4.861998 4.357281 3.406563 22 C 3.484017 3.806554 2.872318 2.988727 3.935842 23 O 4.357395 4.862266 3.374894 3.562560 4.768594 6 7 8 9 10 6 H 0.000000 7 C 4.001158 0.000000 8 H 4.929059 1.095147 0.000000 9 H 4.499677 1.098007 1.747775 0.000000 10 C 3.484270 1.558037 2.204726 2.182854 0.000000 11 H 4.296781 2.204725 2.350052 2.902086 1.095146 12 H 3.817008 2.182823 2.902472 2.284393 1.098005 13 H 2.463935 3.543766 4.216254 4.224667 2.225874 14 H 4.264803 2.225902 2.511942 2.587813 3.543838 15 O 3.361025 4.634139 4.958540 5.573996 4.634148 16 C 3.922874 2.821767 2.801194 3.864658 3.183563 17 C 3.453594 3.183194 3.334781 4.256566 2.821695 18 H 4.861386 2.771095 2.348435 3.751190 3.444607 19 H 4.118732 3.444327 3.438913 4.495284 2.771213 20 C 3.935659 3.940469 4.077534 4.865512 4.368717 21 O 4.768380 4.613103 4.679723 5.410555 5.316806 22 C 3.133613 4.368522 4.689440 5.374842 3.940367 23 O 3.406278 5.316541 5.695177 6.286271 4.612861 11 12 13 14 15 11 H 0.000000 12 H 1.747813 0.000000 13 H 2.511835 2.587948 0.000000 14 H 4.216765 4.224248 4.880473 0.000000 15 O 4.959115 5.573695 4.048124 4.048736 0.000000 16 C 3.335754 4.256804 3.724737 2.659556 2.321723 17 C 2.801767 3.864552 2.658970 3.724969 2.321720 18 H 3.439832 4.495531 4.466740 2.616232 3.312747 19 H 2.349133 3.751492 2.615799 4.467022 3.312654 20 C 4.690245 5.374762 4.486661 2.998191 1.400058 21 O 5.696056 6.286218 5.616556 3.108498 2.275262 22 C 4.077962 4.865232 2.997466 4.487089 1.400040 23 O 4.679901 5.410153 3.107655 5.616942 2.275259 16 17 18 19 20 16 C 0.000000 17 C 1.393891 0.000000 18 H 1.081646 2.216773 0.000000 19 H 2.216787 1.081658 2.686110 0.000000 20 C 1.479457 2.317739 2.227321 3.330857 0.000000 21 O 2.440344 3.493792 2.824216 4.474619 1.201742 22 C 2.317739 1.479474 3.330891 2.227208 2.283604 23 O 3.493777 2.440341 4.474624 2.824038 3.418421 21 22 23 21 O 0.000000 22 C 3.418417 0.000000 23 O 4.484756 1.201737 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 -0.932972 -0.701711 1.460719 2 6 0 -1.310977 -1.365640 0.298034 3 6 0 -1.310580 1.365497 0.297922 4 6 0 -0.932744 0.701600 1.460727 5 1 0 -0.426649 -1.241493 2.256379 6 1 0 -0.426337 1.241311 2.256407 7 6 0 -2.397682 -0.778943 -0.579371 8 1 0 -2.324456 -1.174766 -1.597855 9 1 0 -3.357160 -1.142248 -0.188181 10 6 0 -2.397741 0.779094 -0.579093 11 1 0 -2.325161 1.175286 -1.597478 12 1 0 -3.357002 1.142144 -0.187139 13 1 0 -1.157659 2.440153 0.231828 14 1 0 -1.158232 -2.440320 0.231940 15 8 0 2.069081 0.000048 0.377939 16 6 0 0.382171 -0.696991 -1.056936 17 6 0 0.382003 0.696899 -1.056826 18 1 0 0.005556 -1.343078 -1.838403 19 1 0 0.005560 1.343032 -1.838354 20 6 0 1.508316 -1.141790 -0.206793 21 8 0 1.936437 -2.242340 0.016111 22 6 0 1.508190 1.141815 -0.206768 23 8 0 1.936187 2.242416 0.016095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240545 0.8479216 0.6468166 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3950723230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000015 -0.000021 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395759 A.U. after 9 cycles NFock= 9 Conv=0.69D-09 -V/T= 2.0092 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 -0.000008495 -0.000011744 0.000011034 2 6 0.000003582 0.000007605 -0.000003076 3 6 -0.000029482 0.000012590 0.000001588 4 6 0.000014854 0.000011629 -0.000008544 5 1 -0.000003456 -0.000007130 0.000000718 6 1 0.000010782 -0.000002955 0.000000709 7 6 0.000005919 -0.000008469 0.000002882 8 1 0.000000651 -0.000000895 -0.000001738 9 1 -0.000003210 0.000001429 -0.000000218 10 6 0.000001842 -0.000010810 0.000003641 11 1 0.000000247 0.000000001 0.000001271 12 1 -0.000001059 0.000002626 0.000001415 13 1 0.000000105 0.000001767 -0.000001897 14 1 -0.000001306 0.000000260 -0.000001250 15 8 0.000000166 0.000002621 0.000004177 16 6 -0.000009354 0.000000290 -0.000004713 17 6 0.000002106 0.000016033 0.000007181 18 1 0.000001633 -0.000005240 0.000003810 19 1 0.000003288 -0.000004206 -0.000005933 20 6 0.000012273 -0.000009443 -0.000007256 21 8 -0.000000098 0.000004621 -0.000002523 22 6 -0.000001882 -0.000001074 -0.000000342 23 8 0.000000896 0.000000494 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029482 RMS 0.000006841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010651 RMS 0.000003007 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03093 0.00065 0.00306 0.00712 0.00875 Eigenvalues --- 0.01302 0.01485 0.01730 0.01975 0.02183 Eigenvalues --- 0.02308 0.02587 0.02901 0.02988 0.03390 Eigenvalues --- 0.03541 0.03788 0.03891 0.03939 0.04220 Eigenvalues --- 0.04314 0.04451 0.04662 0.04955 0.06183 Eigenvalues --- 0.06537 0.06885 0.07129 0.07445 0.07964 Eigenvalues --- 0.09923 0.10306 0.10786 0.11539 0.11793 Eigenvalues --- 0.12146 0.14024 0.16892 0.18398 0.20377 Eigenvalues --- 0.21197 0.23027 0.23483 0.25180 0.25496 Eigenvalues --- 0.26189 0.27947 0.28476 0.28723 0.28932 Eigenvalues --- 0.29088 0.29390 0.29438 0.29574 0.29798 Eigenvalues --- 0.29867 0.30256 0.30584 0.37518 0.39708 Eigenvalues --- 0.41864 0.75186 0.76155 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D73 D1 1 -0.58285 -0.50580 0.15379 -0.14987 -0.14967 D4 D85 D80 D79 D12 1 -0.14542 0.14343 -0.14016 -0.13735 0.13276 RFO step: Lambda0=2.046364207D-10 Lambda=-2.29721316D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010578 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00001 0.00000 0.00004 0.00004 2.62909 R2 2.65187 0.00001 0.00000 0.00002 0.00002 2.65190 R3 2.05346 0.00001 0.00000 0.00002 0.00002 2.05349 R4 2.86278 0.00000 0.00000 -0.00001 -0.00001 2.86277 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28838 0.00000 0.00000 -0.00059 -0.00059 4.28779 R7 2.62912 -0.00001 0.00000 -0.00006 -0.00006 2.62906 R8 2.86276 0.00000 0.00000 0.00002 0.00002 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28731 0.00000 0.00000 0.00056 0.00056 4.28786 R11 2.05350 -0.00001 0.00000 -0.00003 -0.00003 2.05347 R12 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94426 0.00000 0.00000 0.00000 0.00000 2.94427 R15 2.06953 0.00000 0.00000 0.00001 0.00001 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.64573 0.00001 0.00000 0.00000 0.00000 2.64572 R18 2.64569 0.00000 0.00000 0.00003 0.00003 2.64572 R19 2.63407 0.00001 0.00000 0.00002 0.00002 2.63409 R20 2.04401 0.00000 0.00000 0.00001 0.00001 2.04403 R21 2.79577 -0.00001 0.00000 0.00001 0.00001 2.79578 R22 2.04404 0.00000 0.00000 -0.00001 -0.00001 2.04402 R23 2.79580 0.00000 0.00000 -0.00003 -0.00003 2.79577 R24 2.27096 0.00000 0.00000 -0.00001 -0.00001 2.27095 R25 2.27095 0.00000 0.00000 0.00000 0.00000 2.27096 A1 2.06834 -0.00001 0.00000 -0.00007 -0.00007 2.06827 A2 2.09610 0.00000 0.00000 0.00003 0.00003 2.09613 A3 2.09054 0.00001 0.00000 0.00005 0.00005 2.09059 A4 2.08761 0.00000 0.00000 -0.00004 -0.00004 2.08757 A5 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07627 A6 1.72709 0.00000 0.00000 0.00009 0.00009 1.72719 A7 2.03563 0.00000 0.00000 -0.00003 -0.00003 2.03559 A8 1.64615 0.00000 0.00000 0.00011 0.00011 1.64626 A9 1.72146 0.00000 0.00000 -0.00001 -0.00001 1.72145 A10 2.08752 -0.00001 0.00000 -0.00004 -0.00004 2.08749 A11 2.07620 0.00000 0.00000 0.00008 0.00008 2.07628 A12 1.72728 0.00000 0.00000 -0.00006 -0.00006 1.72721 A13 2.03560 0.00000 0.00000 0.00004 0.00004 2.03564 A14 1.64649 -0.00001 0.00000 -0.00018 -0.00018 1.64631 A15 1.72139 0.00000 0.00000 0.00005 0.00005 1.72144 A16 2.06819 0.00001 0.00000 0.00011 0.00011 2.06830 A17 2.09064 -0.00001 0.00000 -0.00009 -0.00009 2.09056 A18 2.09617 0.00000 0.00000 -0.00004 -0.00004 2.09614 A19 1.92911 0.00000 0.00000 0.00000 0.00000 1.92911 A20 1.86748 0.00000 0.00000 0.00001 0.00001 1.86749 A21 1.96839 0.00000 0.00000 -0.00001 -0.00001 1.96838 A22 1.84437 0.00000 0.00000 0.00003 0.00003 1.84439 A23 1.94078 0.00000 0.00000 0.00000 0.00000 1.94079 A24 1.90793 0.00000 0.00000 -0.00004 -0.00004 1.90789 A25 1.96835 0.00000 0.00000 0.00005 0.00005 1.96840 A26 1.92917 0.00000 0.00000 -0.00001 -0.00001 1.92916 A27 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A28 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A29 1.90789 0.00000 0.00000 0.00001 0.00001 1.90790 A30 1.84443 0.00000 0.00000 -0.00003 -0.00003 1.84440 A31 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A32 1.86974 0.00000 0.00000 0.00018 0.00018 1.86992 A33 1.56640 0.00000 0.00000 0.00005 0.00005 1.56645 A34 1.70746 0.00000 0.00000 0.00003 0.00003 1.70749 A35 2.21097 0.00000 0.00000 0.00001 0.00001 2.21098 A36 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 A37 2.09510 0.00000 0.00000 -0.00014 -0.00014 2.09496 A38 1.87008 0.00000 0.00000 -0.00016 -0.00016 1.86992 A39 1.56656 0.00000 0.00000 -0.00008 -0.00008 1.56648 A40 1.70740 0.00000 0.00000 -0.00004 -0.00004 1.70736 A41 2.21098 0.00000 0.00000 -0.00002 -0.00002 2.21095 A42 1.87620 0.00000 0.00000 0.00001 0.00001 1.87621 A43 2.09488 0.00000 0.00000 0.00015 0.00015 2.09503 A44 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A45 2.12555 0.00000 0.00000 0.00001 0.00001 2.12556 A46 2.28246 0.00000 0.00000 -0.00002 -0.00002 2.28244 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A48 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12556 A49 2.28243 0.00000 0.00000 0.00001 0.00001 2.28244 D1 -0.61730 0.00000 0.00000 -0.00012 -0.00012 -0.61743 D2 2.96638 0.00000 0.00000 0.00009 0.00009 2.96647 D3 1.13165 0.00000 0.00000 0.00005 0.00005 1.13171 D4 2.77767 0.00000 0.00000 -0.00016 -0.00016 2.77751 D5 0.07817 0.00000 0.00000 0.00006 0.00006 0.07822 D6 -1.75656 0.00000 0.00000 0.00002 0.00002 -1.75654 D7 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D8 -2.88913 0.00000 0.00000 0.00011 0.00011 -2.88902 D9 2.88905 0.00000 0.00000 0.00009 0.00009 2.88914 D10 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D11 2.76879 0.00000 0.00000 0.00023 0.00023 2.76902 D12 -1.51439 0.00000 0.00000 0.00027 0.00027 -1.51412 D13 0.58409 0.00000 0.00000 0.00023 0.00023 0.58432 D14 -0.80488 0.00000 0.00000 0.00003 0.00003 -0.80485 D15 1.19512 0.00000 0.00000 0.00007 0.00007 1.19519 D16 -2.98957 0.00000 0.00000 0.00002 0.00002 -2.98955 D17 0.97365 0.00000 0.00000 0.00007 0.00007 0.97372 D18 2.97366 0.00000 0.00000 0.00011 0.00011 2.97376 D19 -1.21104 0.00000 0.00000 0.00006 0.00006 -1.21098 D20 -0.98347 0.00000 0.00000 -0.00008 -0.00008 -0.98356 D21 3.05544 0.00000 0.00000 -0.00016 -0.00016 3.05528 D22 0.95558 0.00000 0.00000 -0.00003 -0.00003 0.95555 D23 1.12662 0.00000 0.00000 -0.00008 -0.00008 1.12654 D24 -1.11765 0.00000 0.00000 -0.00016 -0.00016 -1.11781 D25 3.06568 0.00000 0.00000 -0.00003 -0.00003 3.06565 D26 -3.10083 0.00000 0.00000 -0.00009 -0.00009 -3.10092 D27 0.93809 0.00000 0.00000 -0.00017 -0.00017 0.93792 D28 -1.16177 0.00000 0.00000 -0.00004 -0.00004 -1.16181 D29 0.61762 0.00000 0.00000 -0.00014 -0.00014 0.61748 D30 -2.77725 -0.00001 0.00000 -0.00020 -0.00020 -2.77745 D31 -2.96656 0.00000 0.00000 0.00007 0.00007 -2.96649 D32 -0.07825 0.00000 0.00000 0.00001 0.00001 -0.07824 D33 -1.13183 0.00000 0.00000 0.00012 0.00012 -1.13172 D34 1.75648 0.00000 0.00000 0.00006 0.00006 1.75654 D35 -0.58502 0.00000 0.00000 0.00025 0.00025 -0.58477 D36 -2.76973 0.00000 0.00000 0.00022 0.00022 -2.76951 D37 1.51337 0.00001 0.00000 0.00027 0.00027 1.51364 D38 2.98914 0.00000 0.00000 0.00004 0.00004 2.98918 D39 0.80443 0.00000 0.00000 0.00001 0.00001 0.80444 D40 -1.19565 0.00000 0.00000 0.00006 0.00006 -1.19559 D41 1.21052 0.00000 0.00000 0.00006 0.00006 1.21058 D42 -0.97419 0.00000 0.00000 0.00003 0.00003 -0.97416 D43 -2.97428 0.00000 0.00000 0.00009 0.00009 -2.97420 D44 0.98339 0.00000 0.00000 -0.00015 -0.00015 0.98323 D45 -3.05537 -0.00001 0.00000 -0.00025 -0.00025 -3.05562 D46 -0.95572 0.00000 0.00000 -0.00011 -0.00011 -0.95583 D47 -1.12673 0.00000 0.00000 -0.00006 -0.00006 -1.12679 D48 1.11770 0.00000 0.00000 -0.00016 -0.00016 1.11754 D49 -3.06583 0.00000 0.00000 -0.00002 -0.00002 -3.06585 D50 3.10068 0.00000 0.00000 -0.00007 -0.00007 3.10061 D51 -0.93808 0.00000 0.00000 -0.00017 -0.00017 -0.93825 D52 1.16158 0.00000 0.00000 -0.00003 -0.00003 1.16155 D53 0.00056 0.00000 0.00000 -0.00025 -0.00025 0.00031 D54 2.17894 0.00000 0.00000 -0.00023 -0.00023 2.17871 D55 -2.07444 0.00000 0.00000 -0.00026 -0.00026 -2.07470 D56 -2.17778 0.00000 0.00000 -0.00025 -0.00025 -2.17803 D57 0.00061 0.00000 0.00000 -0.00023 -0.00023 0.00038 D58 2.03041 0.00000 0.00000 -0.00026 -0.00026 2.03015 D59 2.07566 0.00000 0.00000 -0.00027 -0.00027 2.07539 D60 -2.02914 0.00000 0.00000 -0.00024 -0.00024 -2.02939 D61 0.00066 0.00000 0.00000 -0.00027 -0.00027 0.00039 D62 -0.15955 0.00000 0.00000 0.00005 0.00005 -0.15950 D63 2.98964 0.00000 0.00000 0.00009 0.00009 2.98973 D64 0.15964 0.00000 0.00000 -0.00012 -0.00012 0.15952 D65 -2.98959 0.00000 0.00000 -0.00010 -0.00010 -2.98969 D66 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D67 -1.79692 0.00000 0.00000 0.00034 0.00034 -1.79659 D68 1.82016 0.00000 0.00000 -0.00002 -0.00002 1.82015 D69 1.79659 0.00000 0.00000 0.00031 0.00031 1.79690 D70 -0.00042 0.00000 0.00000 0.00056 0.00056 0.00014 D71 -2.66652 0.00000 0.00000 0.00021 0.00021 -2.66631 D72 -1.81992 0.00000 0.00000 -0.00002 -0.00002 -1.81994 D73 2.66625 0.00000 0.00000 0.00023 0.00023 2.66648 D74 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D75 -1.83733 0.00000 0.00000 -0.00015 -0.00015 -1.83748 D76 1.29574 0.00000 0.00000 -0.00020 -0.00020 1.29554 D77 0.09645 0.00000 0.00000 0.00005 0.00005 0.09650 D78 -3.05367 0.00000 0.00000 0.00001 0.00001 -3.05366 D79 2.80059 0.00000 0.00000 -0.00021 -0.00021 2.80038 D80 -0.34952 0.00000 0.00000 -0.00025 -0.00025 -0.34978 D81 1.83742 0.00000 0.00000 -0.00003 -0.00003 1.83739 D82 -1.29560 0.00000 0.00000 -0.00005 -0.00005 -1.29565 D83 -0.09670 0.00000 0.00000 0.00016 0.00016 -0.09655 D84 3.05347 0.00000 0.00000 0.00013 0.00013 3.05359 D85 -2.80039 0.00000 0.00000 -0.00012 -0.00012 -2.80050 D86 0.34978 0.00000 0.00000 -0.00014 -0.00014 0.34964 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000399 0.000060 NO RMS Displacement 0.000106 0.000040 NO Predicted change in Energy=-1.138388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994526 1.091364 0.640664 2 6 0 0.343180 0.895490 0.312385 3 6 0 -0.622149 3.449540 0.378602 4 6 0 -1.490498 2.403679 0.674720 5 1 0 -1.569434 0.285286 1.088486 6 1 0 -2.446902 2.607054 1.148789 7 6 0 1.003187 1.798683 -0.709181 8 1 0 2.091601 1.783603 -0.588859 9 1 0 0.807880 1.361989 -1.697496 10 6 0 0.452331 3.255607 -0.671568 11 1 0 1.260765 3.981174 -0.532506 12 1 0 -0.000127 3.497967 -1.642217 13 1 0 -0.946895 4.471275 0.560903 14 1 0 0.778089 -0.092716 0.442540 15 8 0 -0.362049 2.001335 3.714654 16 6 0 1.298776 1.925459 2.094062 17 6 0 0.806265 3.229014 2.127757 18 1 0 2.273850 1.611954 1.746330 19 1 0 1.324729 4.123954 1.811140 20 6 0 0.612280 1.162848 3.159872 21 8 0 0.774085 0.037089 3.548016 22 6 0 -0.194570 3.298466 3.215095 23 8 0 -0.810456 4.231219 3.656490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391255 0.000000 3 C 2.401736 2.731193 0.000000 4 C 1.403325 2.401728 1.391237 0.000000 5 H 1.086658 2.152387 3.378430 2.159866 0.000000 6 H 2.159839 3.378399 2.152370 1.086651 2.482779 7 C 2.512615 1.514914 2.559358 2.915419 3.484301 8 H 3.393390 2.158231 3.328027 3.848709 4.296698 9 H 2.964607 2.114992 3.273077 3.463390 3.817408 10 C 2.915355 2.559342 1.514917 2.512540 4.001016 11 H 3.848852 3.328250 2.158267 3.393425 4.929222 12 H 3.462963 3.272799 2.114938 2.964265 4.498976 13 H 3.381187 3.809500 1.087491 2.140890 4.264786 14 H 2.140902 1.087491 3.809505 3.381181 2.463939 15 O 3.267643 3.646323 3.646121 3.267488 3.361452 16 C 2.840303 2.269003 2.992587 3.165956 3.453691 17 C 3.166045 2.992550 2.269040 2.840355 3.922954 18 H 3.489383 2.509383 3.692453 3.993181 4.118693 19 H 3.993189 3.692246 2.509449 3.489455 4.861458 20 C 2.988870 2.872643 3.806342 3.483865 3.133788 21 O 3.562609 3.375180 4.862045 4.357169 3.406313 22 C 3.484096 3.806467 2.872514 2.988909 3.935984 23 O 4.357497 4.862201 3.375061 3.562767 4.768760 6 7 8 9 10 6 H 0.000000 7 C 4.001078 0.000000 8 H 4.929047 1.095148 0.000000 9 H 4.499459 1.098004 1.747791 0.000000 10 C 3.484232 1.558039 2.204732 2.182827 0.000000 11 H 4.296714 2.204729 2.350061 2.902144 1.095148 12 H 3.817087 2.182833 2.902401 2.284367 1.098006 13 H 2.463930 3.543822 4.216395 4.224602 2.225908 14 H 4.264752 2.225875 2.511905 2.587819 3.543814 15 O 3.361126 4.634140 4.958631 5.573945 4.634151 16 C 3.922782 2.821634 2.801207 3.864504 3.183468 17 C 3.453739 3.183212 3.334862 4.256565 2.821736 18 H 4.861355 2.771098 2.348571 3.751198 3.444671 19 H 4.118846 3.444168 3.438798 4.495121 2.771090 20 C 3.935578 3.940389 4.077586 4.865382 4.368656 21 O 4.768204 4.612963 4.679733 5.410352 5.316698 22 C 3.133795 4.368513 4.689504 5.374793 3.940363 23 O 3.406528 5.316541 5.695239 6.286228 4.612866 11 12 13 14 15 11 H 0.000000 12 H 1.747797 0.000000 13 H 2.511872 2.587940 0.000000 14 H 4.216666 4.224315 4.880532 0.000000 15 O 4.958998 5.573774 4.048308 4.048665 0.000000 16 C 3.335607 4.256725 3.724889 2.659262 2.321727 17 C 2.801663 3.864622 2.659288 3.724868 2.321723 18 H 3.439861 4.495583 4.467007 2.615926 3.312684 19 H 2.348863 3.751370 2.616104 4.466787 3.312717 20 C 4.690112 5.374744 4.486798 2.997970 1.400057 21 O 5.695905 6.286144 5.616639 3.108191 2.275265 22 C 4.077818 4.865294 2.997701 4.487008 1.400056 23 O 4.679762 5.410230 3.107878 5.616882 2.275266 16 17 18 19 20 16 C 0.000000 17 C 1.393900 0.000000 18 H 1.081652 2.216794 0.000000 19 H 2.216776 1.081650 2.686108 0.000000 20 C 1.479461 2.317744 2.227243 3.330887 0.000000 21 O 2.440334 3.493789 2.824105 4.474642 1.201737 22 C 2.317745 1.479459 3.330869 2.227283 2.283620 23 O 3.493790 2.440333 4.474618 2.824152 3.418436 21 22 23 21 O 0.000000 22 C 3.418437 0.000000 23 O 4.484781 1.201738 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 -0.932948 -0.701848 1.460653 2 6 0 -1.310848 -1.365621 0.297818 3 6 0 -1.310681 1.365572 0.298144 4 6 0 -0.932831 0.701477 1.460791 5 1 0 -0.426667 -1.241714 2.256298 6 1 0 -0.426411 1.241065 2.256526 7 6 0 -2.397643 -0.778882 -0.579437 8 1 0 -2.324524 -1.174645 -1.597954 9 1 0 -3.357086 -1.142171 -0.188154 10 6 0 -2.397698 0.779157 -0.579059 11 1 0 -2.324991 1.175416 -1.597412 12 1 0 -3.357015 1.142196 -0.187228 13 1 0 -1.157780 2.440236 0.232164 14 1 0 -1.158113 -2.440296 0.231604 15 8 0 2.069131 0.000030 0.377889 16 6 0 0.382098 -0.696952 -1.056875 17 6 0 0.382073 0.696949 -1.056872 18 1 0 0.005627 -1.343074 -1.838392 19 1 0 0.005461 1.343035 -1.838347 20 6 0 1.508260 -1.141791 -0.206769 21 8 0 1.936280 -2.242367 0.016176 22 6 0 1.508239 1.141828 -0.206795 23 8 0 1.936260 2.242415 0.016098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240414 0.8479322 0.6468186 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3950474254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000003 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395768 A.U. after 8 cycles NFock= 8 Conv=0.79D-09 -V/T= 2.0092 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 0.000006977 0.000001538 0.000000571 2 6 -0.000008144 -0.000001629 -0.000002732 3 6 0.000002557 -0.000003038 -0.000009462 4 6 -0.000006632 -0.000007215 0.000009812 5 1 0.000001451 0.000002745 0.000000487 6 1 -0.000002706 0.000001231 0.000001813 7 6 0.000001290 0.000001378 0.000001788 8 1 -0.000000294 0.000000559 -0.000002054 9 1 -0.000001536 -0.000002191 0.000000716 10 6 0.000000555 0.000006069 0.000001387 11 1 -0.000000635 -0.000000951 0.000000557 12 1 0.000000421 0.000000051 -0.000001035 13 1 -0.000000324 -0.000000132 -0.000000640 14 1 -0.000001760 -0.000001194 0.000000538 15 8 0.000001800 -0.000000318 -0.000001320 16 6 0.000001343 0.000002195 0.000002053 17 6 0.000002479 -0.000006809 -0.000002616 18 1 -0.000000027 0.000001620 -0.000002547 19 1 -0.000000372 0.000002218 0.000001597 20 6 -0.000001350 0.000001407 -0.000000061 21 8 0.000001951 -0.000000887 0.000001291 22 6 0.000002748 0.000002602 -0.000000678 23 8 0.000000207 0.000000752 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009812 RMS 0.000003025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007132 RMS 0.000001322 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03069 0.00065 0.00220 0.00716 0.00876 Eigenvalues --- 0.01305 0.01514 0.01727 0.01944 0.02174 Eigenvalues --- 0.02313 0.02569 0.02917 0.02986 0.03366 Eigenvalues --- 0.03539 0.03787 0.03890 0.03953 0.04219 Eigenvalues --- 0.04324 0.04458 0.04668 0.04960 0.06180 Eigenvalues --- 0.06584 0.06888 0.07115 0.07484 0.07976 Eigenvalues --- 0.09915 0.10303 0.10783 0.11544 0.11801 Eigenvalues --- 0.12155 0.14067 0.16894 0.18403 0.20386 Eigenvalues --- 0.21197 0.23031 0.23487 0.25180 0.25505 Eigenvalues --- 0.26194 0.28002 0.28476 0.28725 0.28934 Eigenvalues --- 0.29089 0.29396 0.29442 0.29594 0.29801 Eigenvalues --- 0.29868 0.30258 0.30634 0.37650 0.39774 Eigenvalues --- 0.42054 0.75187 0.76157 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D71 1 -0.60034 -0.48793 -0.15777 0.14934 0.14727 D1 D4 D86 D80 D79 1 -0.14604 -0.14182 0.13523 -0.13222 -0.13049 RFO step: Lambda0=3.410874291D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023343 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00000 0.00000 0.00000 0.00000 2.62909 R2 2.65190 0.00000 0.00000 -0.00002 -0.00002 2.65188 R3 2.05349 0.00000 0.00000 -0.00002 -0.00002 2.05347 R4 2.86277 0.00000 0.00000 0.00002 0.00002 2.86279 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28779 0.00000 0.00000 -0.00028 -0.00028 4.28752 R7 2.62906 0.00001 0.00000 0.00003 0.00003 2.62909 R8 2.86278 0.00000 0.00000 -0.00002 -0.00002 2.86276 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28786 0.00000 0.00000 0.00019 0.00019 4.28805 R11 2.05347 0.00000 0.00000 0.00002 0.00002 2.05350 R12 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.64572 0.00000 0.00000 -0.00004 -0.00004 2.64568 R18 2.64572 0.00000 0.00000 0.00003 0.00003 2.64575 R19 2.63409 0.00000 0.00000 -0.00001 -0.00001 2.63408 R20 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R21 2.79578 0.00000 0.00000 0.00003 0.00003 2.79581 R22 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R23 2.79577 0.00000 0.00000 -0.00003 -0.00003 2.79575 R24 2.27095 0.00000 0.00000 0.00001 0.00001 2.27096 R25 2.27096 0.00000 0.00000 0.00000 0.00000 2.27095 A1 2.06827 0.00000 0.00000 0.00001 0.00001 2.06828 A2 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A3 2.09059 0.00000 0.00000 -0.00002 -0.00002 2.09057 A4 2.08757 0.00000 0.00000 -0.00008 -0.00008 2.08750 A5 2.07627 0.00000 0.00000 -0.00003 -0.00003 2.07624 A6 1.72719 0.00000 0.00000 0.00005 0.00005 1.72724 A7 2.03559 0.00000 0.00000 0.00002 0.00002 2.03562 A8 1.64626 0.00000 0.00000 0.00014 0.00014 1.64640 A9 1.72145 0.00000 0.00000 -0.00001 -0.00001 1.72144 A10 2.08749 0.00000 0.00000 0.00014 0.00014 2.08763 A11 2.07628 0.00000 0.00000 -0.00003 -0.00003 2.07625 A12 1.72721 0.00000 0.00000 -0.00004 -0.00004 1.72717 A13 2.03564 0.00000 0.00000 -0.00004 -0.00004 2.03560 A14 1.64631 0.00000 0.00000 -0.00011 -0.00011 1.64620 A15 1.72144 0.00000 0.00000 0.00000 0.00000 1.72144 A16 2.06830 0.00000 0.00000 -0.00005 -0.00005 2.06825 A17 2.09056 0.00000 0.00000 0.00006 0.00006 2.09061 A18 2.09614 0.00000 0.00000 0.00000 0.00000 2.09613 A19 1.92911 0.00000 0.00000 0.00004 0.00004 1.92915 A20 1.86749 0.00000 0.00000 -0.00007 -0.00007 1.86742 A21 1.96838 0.00000 0.00000 0.00000 0.00000 1.96839 A22 1.84439 0.00000 0.00000 0.00001 0.00001 1.84441 A23 1.94079 0.00000 0.00000 -0.00002 -0.00002 1.94077 A24 1.90789 0.00000 0.00000 0.00003 0.00003 1.90792 A25 1.96840 0.00000 0.00000 -0.00004 -0.00004 1.96836 A26 1.92916 0.00000 0.00000 -0.00004 -0.00004 1.92912 A27 1.86741 0.00000 0.00000 0.00008 0.00008 1.86750 A28 1.94078 0.00000 0.00000 0.00001 0.00001 1.94079 A29 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A30 1.84440 0.00000 0.00000 -0.00001 -0.00001 1.84439 A31 1.90734 0.00000 0.00000 0.00001 0.00001 1.90735 A32 1.86992 0.00000 0.00000 0.00007 0.00007 1.86999 A33 1.56645 0.00000 0.00000 0.00011 0.00011 1.56655 A34 1.70749 0.00000 0.00000 -0.00006 -0.00006 1.70743 A35 2.21098 0.00000 0.00000 -0.00006 -0.00006 2.21092 A36 1.87621 0.00000 0.00000 -0.00002 -0.00002 1.87619 A37 2.09496 0.00000 0.00000 0.00002 0.00002 2.09498 A38 1.86992 0.00000 0.00000 -0.00008 -0.00008 1.86984 A39 1.56648 0.00000 0.00000 -0.00007 -0.00007 1.56641 A40 1.70736 0.00000 0.00000 0.00007 0.00007 1.70743 A41 2.21095 0.00000 0.00000 0.00007 0.00007 2.21102 A42 1.87621 0.00000 0.00000 0.00003 0.00003 1.87624 A43 2.09503 0.00000 0.00000 -0.00005 -0.00005 2.09498 A44 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A45 2.12556 0.00000 0.00000 0.00001 0.00001 2.12558 A46 2.28244 0.00000 0.00000 -0.00002 -0.00002 2.28243 A47 1.87515 0.00000 0.00000 -0.00001 -0.00001 1.87514 A48 2.12556 0.00000 0.00000 -0.00001 -0.00001 2.12555 A49 2.28244 0.00000 0.00000 0.00002 0.00002 2.28247 D1 -0.61743 0.00000 0.00000 -0.00011 -0.00011 -0.61754 D2 2.96647 0.00000 0.00000 0.00008 0.00008 2.96656 D3 1.13171 0.00000 0.00000 0.00007 0.00007 1.13177 D4 2.77751 0.00000 0.00000 -0.00008 -0.00008 2.77743 D5 0.07822 0.00000 0.00000 0.00011 0.00011 0.07834 D6 -1.75654 0.00000 0.00000 0.00010 0.00010 -1.75645 D7 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 -2.88902 0.00000 0.00000 -0.00010 -0.00010 -2.88912 D9 2.88914 0.00000 0.00000 -0.00009 -0.00009 2.88904 D10 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D11 2.76902 0.00000 0.00000 0.00051 0.00051 2.76953 D12 -1.51412 0.00000 0.00000 0.00051 0.00051 -1.51361 D13 0.58432 0.00000 0.00000 0.00049 0.00049 0.58482 D14 -0.80485 0.00000 0.00000 0.00031 0.00031 -0.80455 D15 1.19519 0.00000 0.00000 0.00031 0.00031 1.19550 D16 -2.98955 0.00000 0.00000 0.00029 0.00029 -2.98926 D17 0.97372 0.00000 0.00000 0.00038 0.00038 0.97410 D18 2.97376 0.00000 0.00000 0.00038 0.00038 2.97414 D19 -1.21098 0.00000 0.00000 0.00036 0.00036 -1.21061 D20 -0.98356 0.00000 0.00000 0.00016 0.00016 -0.98340 D21 3.05528 0.00000 0.00000 0.00016 0.00016 3.05544 D22 0.95555 0.00000 0.00000 0.00013 0.00013 0.95568 D23 1.12654 0.00000 0.00000 0.00012 0.00012 1.12666 D24 -1.11781 0.00000 0.00000 0.00013 0.00013 -1.11768 D25 3.06565 0.00000 0.00000 0.00009 0.00009 3.06574 D26 -3.10092 0.00000 0.00000 0.00017 0.00017 -3.10075 D27 0.93792 0.00000 0.00000 0.00018 0.00018 0.93809 D28 -1.16181 0.00000 0.00000 0.00014 0.00014 -1.16167 D29 0.61748 0.00000 0.00000 -0.00008 -0.00008 0.61739 D30 -2.77745 0.00000 0.00000 -0.00004 -0.00004 -2.77749 D31 -2.96649 0.00000 0.00000 0.00007 0.00007 -2.96642 D32 -0.07824 0.00000 0.00000 0.00011 0.00011 -0.07812 D33 -1.13172 0.00000 0.00000 0.00004 0.00004 -1.13167 D34 1.75654 0.00000 0.00000 0.00008 0.00008 1.75662 D35 -0.58477 0.00000 0.00000 0.00046 0.00046 -0.58431 D36 -2.76951 0.00000 0.00000 0.00051 0.00051 -2.76900 D37 1.51364 0.00000 0.00000 0.00050 0.00050 1.51414 D38 2.98918 0.00000 0.00000 0.00031 0.00031 2.98949 D39 0.80444 0.00000 0.00000 0.00036 0.00036 0.80480 D40 -1.19559 0.00000 0.00000 0.00035 0.00035 -1.19525 D41 1.21058 0.00000 0.00000 0.00037 0.00037 1.21095 D42 -0.97416 0.00000 0.00000 0.00042 0.00042 -0.97374 D43 -2.97420 0.00000 0.00000 0.00041 0.00041 -2.97379 D44 0.98323 0.00000 0.00000 0.00020 0.00020 0.98344 D45 -3.05562 0.00000 0.00000 0.00023 0.00023 -3.05539 D46 -0.95583 0.00000 0.00000 0.00017 0.00017 -0.95566 D47 -1.12679 0.00000 0.00000 0.00009 0.00009 -1.12670 D48 1.11754 0.00000 0.00000 0.00012 0.00012 1.11766 D49 -3.06585 0.00000 0.00000 0.00006 0.00006 -3.06579 D50 3.10061 0.00000 0.00000 0.00016 0.00016 3.10077 D51 -0.93825 0.00000 0.00000 0.00019 0.00019 -0.93806 D52 1.16155 0.00000 0.00000 0.00013 0.00013 1.16167 D53 0.00031 0.00000 0.00000 -0.00064 -0.00064 -0.00033 D54 2.17871 0.00000 0.00000 -0.00071 -0.00071 2.17800 D55 -2.07470 0.00000 0.00000 -0.00072 -0.00072 -2.07542 D56 -2.17803 0.00000 0.00000 -0.00068 -0.00068 -2.17872 D57 0.00038 0.00000 0.00000 -0.00076 -0.00076 -0.00038 D58 2.03015 0.00000 0.00000 -0.00077 -0.00077 2.02938 D59 2.07539 0.00000 0.00000 -0.00071 -0.00071 2.07468 D60 -2.02939 0.00000 0.00000 -0.00078 -0.00078 -2.03017 D61 0.00039 0.00000 0.00000 -0.00079 -0.00079 -0.00040 D62 -0.15950 0.00000 0.00000 -0.00001 -0.00001 -0.15951 D63 2.98973 0.00000 0.00000 0.00000 0.00000 2.98973 D64 0.15952 0.00000 0.00000 -0.00005 -0.00005 0.15947 D65 -2.98969 0.00000 0.00000 -0.00004 -0.00004 -2.98973 D66 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D67 -1.79659 0.00000 0.00000 -0.00006 -0.00006 -1.79665 D68 1.82015 0.00000 0.00000 -0.00014 -0.00014 1.82000 D69 1.79690 0.00000 0.00000 -0.00002 -0.00002 1.79688 D70 0.00014 0.00000 0.00000 0.00011 0.00011 0.00025 D71 -2.66631 0.00000 0.00000 0.00003 0.00003 -2.66628 D72 -1.81994 0.00000 0.00000 -0.00015 -0.00015 -1.82009 D73 2.66648 0.00000 0.00000 -0.00001 -0.00001 2.66647 D74 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D75 -1.83748 0.00000 0.00000 0.00002 0.00002 -1.83746 D76 1.29554 0.00000 0.00000 0.00000 0.00000 1.29555 D77 0.09650 0.00000 0.00000 0.00007 0.00007 0.09657 D78 -3.05366 0.00000 0.00000 0.00005 0.00005 -3.05361 D79 2.80038 0.00000 0.00000 -0.00007 -0.00007 2.80031 D80 -0.34978 0.00000 0.00000 -0.00009 -0.00009 -0.34986 D81 1.83739 0.00000 0.00000 0.00003 0.00003 1.83743 D82 -1.29565 0.00000 0.00000 0.00003 0.00003 -1.29563 D83 -0.09655 0.00000 0.00000 0.00009 0.00009 -0.09646 D84 3.05359 0.00000 0.00000 0.00008 0.00008 3.05368 D85 -2.80050 0.00000 0.00000 -0.00002 -0.00002 -2.80053 D86 0.34964 0.00000 0.00000 -0.00003 -0.00003 0.34961 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.001181 0.000060 NO RMS Displacement 0.000233 0.000040 NO Predicted change in Energy=-3.803263D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994510 1.091395 0.640775 2 6 0 0.343204 0.895527 0.312536 3 6 0 -0.622166 3.449517 0.378458 4 6 0 -1.490546 2.403680 0.674648 5 1 0 -1.569381 0.285374 1.088730 6 1 0 -2.447011 2.607121 1.148592 7 6 0 1.003050 1.798575 -0.709278 8 1 0 2.091507 1.783284 -0.589380 9 1 0 0.807255 1.361861 -1.697488 10 6 0 0.452520 3.255618 -0.671494 11 1 0 1.261072 3.980967 -0.532002 12 1 0 0.000436 3.498320 -1.642232 13 1 0 -0.946930 4.471261 0.560683 14 1 0 0.778106 -0.092673 0.442768 15 8 0 -0.361985 2.001195 3.714650 16 6 0 1.298791 1.925562 2.093995 17 6 0 0.806181 3.229069 2.127806 18 1 0 2.273919 1.612227 1.746256 19 1 0 1.324492 4.124114 1.811238 20 6 0 0.612409 1.162846 3.159828 21 8 0 0.774359 0.037089 3.547927 22 6 0 -0.194670 3.298376 3.215119 23 8 0 -0.810690 4.231026 3.656544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391253 0.000000 3 C 2.401706 2.731144 0.000000 4 C 1.403315 2.401726 1.391253 0.000000 5 H 1.086650 2.152382 3.378387 2.159838 0.000000 6 H 2.159876 3.378438 2.152393 1.086663 2.482806 7 C 2.512567 1.514924 2.559317 2.915377 3.484252 8 H 3.393449 2.158269 3.328222 3.848865 4.296730 9 H 2.964285 2.114948 3.272782 3.462991 3.817098 10 C 2.915443 2.559354 1.514909 2.512648 4.001102 11 H 3.848725 3.328012 2.158231 3.393411 4.929061 12 H 3.463427 3.273093 2.114995 2.964658 4.499500 13 H 3.381150 3.809448 1.087492 2.140886 4.264730 14 H 2.140886 1.087492 3.809462 3.381173 2.463916 15 O 3.267497 3.646118 3.646300 3.267607 3.361146 16 C 2.840231 2.268857 2.992587 3.165997 3.453575 17 C 3.165975 2.992485 2.269138 2.840403 3.922794 18 H 3.489410 2.509356 3.692399 3.993236 4.118717 19 H 3.993137 3.692264 2.509465 3.489437 4.861321 20 C 2.988799 2.872456 3.806448 3.483992 3.133625 21 O 3.562582 3.374992 4.862148 4.357325 3.406232 22 C 3.483928 3.806308 2.872671 2.988941 3.935675 23 O 4.357285 4.862038 3.375225 3.562737 4.768380 6 7 8 9 10 6 H 0.000000 7 C 4.001044 0.000000 8 H 4.929239 1.095148 0.000000 9 H 4.499010 1.098005 1.747800 0.000000 10 C 3.484328 1.558038 2.204719 2.182846 0.000000 11 H 4.296711 2.204731 2.350048 2.902417 1.095146 12 H 3.817450 2.182835 2.902141 2.284396 1.098006 13 H 2.463919 3.543793 4.216629 4.224319 2.225873 14 H 4.264793 2.225900 2.511885 2.587898 3.543816 15 O 3.361419 4.634169 4.959011 5.573788 4.634141 16 C 3.922925 2.821689 2.801632 3.864545 3.183261 17 C 3.453830 3.183412 3.335484 4.256682 2.821677 18 H 4.861501 2.771187 2.348984 3.751421 3.444378 19 H 4.118811 3.444482 3.439588 4.495413 2.771025 20 C 3.935867 3.940397 4.077895 4.865294 4.368556 21 O 4.768554 4.612909 4.679892 5.410221 5.316580 22 C 3.133912 4.368619 4.690024 5.374724 3.940361 23 O 3.406529 5.316660 5.695793 6.286137 4.612920 11 12 13 14 15 11 H 0.000000 12 H 1.747788 0.000000 13 H 2.511896 2.587846 0.000000 14 H 4.216394 4.224597 4.880486 0.000000 15 O 4.958616 5.573950 4.048567 4.048370 0.000000 16 C 3.334962 4.256604 3.724901 2.659122 2.321728 17 C 2.801224 3.864570 2.659382 3.724796 2.321715 18 H 3.439077 4.495322 4.466937 2.615954 3.312682 19 H 2.348465 3.751159 2.616057 4.466827 3.312699 20 C 4.689582 5.374823 4.486947 2.997698 1.400036 21 O 5.695339 6.286241 5.616792 3.107871 2.275256 22 C 4.077504 4.865378 2.997930 4.486807 1.400073 23 O 4.679598 5.410342 3.108155 5.616671 2.275271 16 17 18 19 20 16 C 0.000000 17 C 1.393893 0.000000 18 H 1.081654 2.216757 0.000000 19 H 2.216810 1.081651 2.686115 0.000000 20 C 1.479478 2.317734 2.227273 3.330896 0.000000 21 O 2.440344 3.493780 2.824139 4.474653 1.201740 22 C 2.317750 1.479445 3.330854 2.227237 2.283620 23 O 3.493799 2.440334 4.474608 2.824108 3.418430 21 22 23 21 O 0.000000 22 C 3.418446 0.000000 23 O 4.484784 1.201737 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 -0.932805 -0.701675 1.460698 2 6 0 -1.310655 -1.365574 0.297920 3 6 0 -1.310857 1.365570 0.298044 4 6 0 -0.932907 0.701639 1.460772 5 1 0 -0.426374 -1.241402 2.256331 6 1 0 -0.426623 1.241405 2.256489 7 6 0 -2.397708 -0.779041 -0.579172 8 1 0 -2.325001 -1.175128 -1.597590 9 1 0 -3.357011 -1.142162 -0.187387 10 6 0 -2.397658 0.778998 -0.579308 11 1 0 -2.324536 1.174920 -1.597760 12 1 0 -3.357101 1.142234 -0.187972 13 1 0 -1.158064 2.440245 0.231972 14 1 0 -1.157811 -2.440241 0.231815 15 8 0 2.069137 0.000001 0.377862 16 6 0 0.382041 -0.696934 -1.056854 17 6 0 0.382099 0.696959 -1.056891 18 1 0 0.005567 -1.343006 -1.838413 19 1 0 0.005513 1.343108 -1.838327 20 6 0 1.508245 -1.141792 -0.206783 21 8 0 1.936247 -2.242383 0.016137 22 6 0 1.508241 1.141828 -0.206800 23 8 0 1.936270 2.242402 0.016136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240455 0.8479351 0.6468220 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3963223481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000004 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395767 A.U. after 8 cycles NFock= 8 Conv=0.57D-09 -V/T= 2.0092 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 -0.000004204 -0.000001139 0.000007499 2 6 -0.000000934 -0.000001269 -0.000006893 3 6 -0.000010834 0.000006340 0.000002704 4 6 0.000006724 0.000006527 -0.000002182 5 1 -0.000001584 -0.000003481 0.000000737 6 1 0.000006813 -0.000001987 -0.000000287 7 6 0.000002625 -0.000003296 0.000003735 8 1 -0.000000280 -0.000000956 0.000000748 9 1 -0.000000276 0.000000969 -0.000000872 10 6 -0.000000593 -0.000005863 0.000001240 11 1 0.000000083 0.000000502 -0.000001491 12 1 -0.000003099 -0.000000157 0.000001033 13 1 -0.000001168 0.000000419 -0.000000801 14 1 0.000000084 0.000000520 -0.000000154 15 8 -0.000001683 0.000003203 -0.000000099 16 6 0.000004690 -0.000002522 0.000002797 17 6 -0.000007369 0.000010276 -0.000005647 18 1 -0.000000883 -0.000002194 -0.000002397 19 1 0.000003562 -0.000002112 0.000000326 20 6 0.000004966 -0.000004421 -0.000002071 21 8 0.000001468 0.000003259 -0.000000253 22 6 0.000000499 -0.000003906 0.000002140 23 8 0.000001392 0.000001287 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010834 RMS 0.000003591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006947 RMS 0.000001614 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02961 0.00103 0.00252 0.00720 0.00871 Eigenvalues --- 0.01294 0.01510 0.01721 0.01911 0.02139 Eigenvalues --- 0.02316 0.02552 0.02923 0.02974 0.03339 Eigenvalues --- 0.03537 0.03786 0.03885 0.03949 0.04218 Eigenvalues --- 0.04337 0.04456 0.04667 0.04954 0.06176 Eigenvalues --- 0.06600 0.06892 0.07100 0.07480 0.07973 Eigenvalues --- 0.09872 0.10263 0.10780 0.11534 0.11840 Eigenvalues --- 0.12169 0.14088 0.16899 0.18413 0.20392 Eigenvalues --- 0.21197 0.23033 0.23489 0.25180 0.25509 Eigenvalues --- 0.26194 0.28042 0.28477 0.28727 0.28935 Eigenvalues --- 0.29090 0.29400 0.29445 0.29612 0.29802 Eigenvalues --- 0.29870 0.30259 0.30672 0.37679 0.39845 Eigenvalues --- 0.42269 0.75188 0.76158 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D71 1 -0.59936 -0.48956 -0.15844 0.15088 0.14857 D1 D4 D86 D80 D79 1 -0.14640 -0.14049 0.13714 -0.13463 -0.13252 RFO step: Lambda0=6.119870236D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010650 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 2.62909 0.00000 0.00000 -0.00001 -0.00001 2.62908 R2 2.65188 0.00000 0.00000 0.00000 0.00000 2.65189 R3 2.05347 0.00000 0.00000 0.00001 0.00001 2.05348 R4 2.86279 0.00000 0.00000 -0.00001 -0.00001 2.86278 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28752 0.00000 0.00000 0.00025 0.00025 4.28777 R7 2.62909 -0.00001 0.00000 -0.00001 -0.00001 2.62908 R8 2.86276 0.00000 0.00000 0.00001 0.00001 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28805 0.00000 0.00000 -0.00027 -0.00027 4.28777 R11 2.05350 -0.00001 0.00000 -0.00002 -0.00002 2.05348 R12 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.64568 0.00000 0.00000 0.00004 0.00004 2.64572 R18 2.64575 0.00000 0.00000 -0.00003 -0.00003 2.64572 R19 2.63408 0.00001 0.00000 0.00002 0.00002 2.63409 R20 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R21 2.79581 0.00000 0.00000 -0.00003 -0.00003 2.79578 R22 2.04402 0.00000 0.00000 0.00000 0.00000 2.04403 R23 2.79575 0.00000 0.00000 0.00003 0.00003 2.79577 R24 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 R25 2.27095 0.00000 0.00000 0.00000 0.00000 2.27096 A1 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A2 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A3 2.09057 0.00000 0.00000 0.00002 0.00002 2.09059 A4 2.08750 0.00000 0.00000 0.00006 0.00006 2.08755 A5 2.07624 0.00000 0.00000 0.00001 0.00001 2.07626 A6 1.72724 0.00000 0.00000 -0.00005 -0.00005 1.72719 A7 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A8 1.64640 0.00000 0.00000 -0.00012 -0.00012 1.64628 A9 1.72144 0.00000 0.00000 0.00002 0.00002 1.72146 A10 2.08763 0.00000 0.00000 -0.00008 -0.00008 2.08755 A11 2.07625 0.00000 0.00000 0.00001 0.00001 2.07625 A12 1.72717 0.00000 0.00000 0.00003 0.00003 1.72720 A13 2.03560 0.00000 0.00000 0.00001 0.00001 2.03561 A14 1.64620 0.00000 0.00000 0.00008 0.00008 1.64628 A15 1.72144 0.00000 0.00000 0.00002 0.00002 1.72146 A16 2.06825 0.00001 0.00000 0.00002 0.00002 2.06828 A17 2.09061 0.00000 0.00000 -0.00003 -0.00003 2.09059 A18 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A19 1.92915 0.00000 0.00000 -0.00002 -0.00002 1.92913 A20 1.86742 0.00000 0.00000 0.00004 0.00004 1.86746 A21 1.96839 0.00000 0.00000 0.00000 0.00000 1.96838 A22 1.84441 0.00000 0.00000 -0.00001 -0.00001 1.84440 A23 1.94077 0.00000 0.00000 0.00001 0.00001 1.94078 A24 1.90792 0.00000 0.00000 -0.00001 -0.00001 1.90790 A25 1.96836 0.00000 0.00000 0.00002 0.00002 1.96838 A26 1.92912 0.00000 0.00000 0.00002 0.00002 1.92914 A27 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86746 A28 1.94079 0.00000 0.00000 -0.00001 -0.00001 1.94078 A29 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A30 1.84439 0.00000 0.00000 0.00001 0.00001 1.84440 A31 1.90735 0.00000 0.00000 0.00000 0.00000 1.90734 A32 1.86999 0.00000 0.00000 -0.00007 -0.00007 1.86992 A33 1.56655 0.00000 0.00000 -0.00006 -0.00006 1.56649 A34 1.70743 0.00000 0.00000 0.00001 0.00001 1.70744 A35 2.21092 0.00000 0.00000 0.00004 0.00004 2.21096 A36 1.87619 0.00000 0.00000 0.00002 0.00002 1.87621 A37 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A38 1.86984 0.00000 0.00000 0.00008 0.00008 1.86992 A39 1.56641 0.00000 0.00000 0.00007 0.00007 1.56648 A40 1.70743 0.00000 0.00000 0.00000 0.00000 1.70742 A41 2.21102 0.00000 0.00000 -0.00006 -0.00006 2.21097 A42 1.87624 0.00000 0.00000 -0.00003 -0.00003 1.87622 A43 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A44 1.87515 0.00000 0.00000 -0.00001 -0.00001 1.87515 A45 2.12558 0.00000 0.00000 -0.00001 -0.00001 2.12556 A46 2.28243 0.00000 0.00000 0.00002 0.00002 2.28244 A47 1.87514 0.00000 0.00000 0.00001 0.00001 1.87514 A48 2.12555 0.00000 0.00000 0.00001 0.00001 2.12556 A49 2.28247 0.00000 0.00000 -0.00002 -0.00002 2.28245 D1 -0.61754 0.00000 0.00000 0.00010 0.00010 -0.61743 D2 2.96656 0.00000 0.00000 -0.00005 -0.00005 2.96650 D3 1.13177 0.00000 0.00000 -0.00005 -0.00005 1.13172 D4 2.77743 0.00000 0.00000 0.00005 0.00005 2.77748 D5 0.07834 0.00000 0.00000 -0.00011 -0.00011 0.07823 D6 -1.75645 0.00000 0.00000 -0.00010 -0.00010 -1.75655 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.88912 0.00000 0.00000 0.00002 0.00002 -2.88910 D9 2.88904 0.00000 0.00000 0.00005 0.00005 2.88909 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D11 2.76953 0.00000 0.00000 -0.00029 -0.00029 2.76924 D12 -1.51361 0.00000 0.00000 -0.00029 -0.00029 -1.51391 D13 0.58482 0.00000 0.00000 -0.00029 -0.00029 0.58453 D14 -0.80455 0.00000 0.00000 -0.00014 -0.00014 -0.80468 D15 1.19550 0.00000 0.00000 -0.00014 -0.00014 1.19536 D16 -2.98926 0.00000 0.00000 -0.00013 -0.00013 -2.98939 D17 0.97410 0.00000 0.00000 -0.00018 -0.00018 0.97392 D18 2.97414 0.00000 0.00000 -0.00018 -0.00018 2.97396 D19 -1.21061 0.00000 0.00000 -0.00017 -0.00017 -1.21079 D20 -0.98340 0.00000 0.00000 -0.00002 -0.00002 -0.98342 D21 3.05544 0.00000 0.00000 -0.00002 -0.00002 3.05542 D22 0.95568 0.00000 0.00000 -0.00001 -0.00001 0.95567 D23 1.12666 0.00000 0.00000 0.00000 0.00000 1.12666 D24 -1.11768 0.00000 0.00000 0.00000 0.00000 -1.11768 D25 3.06574 0.00000 0.00000 0.00001 0.00001 3.06575 D26 -3.10075 0.00000 0.00000 -0.00003 -0.00003 -3.10077 D27 0.93809 0.00000 0.00000 -0.00002 -0.00002 0.93807 D28 -1.16167 0.00000 0.00000 -0.00002 -0.00002 -1.16169 D29 0.61739 0.00000 0.00000 0.00006 0.00006 0.61745 D30 -2.77749 0.00000 0.00000 0.00003 0.00003 -2.77746 D31 -2.96642 0.00000 0.00000 -0.00008 -0.00008 -2.96650 D32 -0.07812 0.00000 0.00000 -0.00010 -0.00010 -0.07823 D33 -1.13167 0.00000 0.00000 -0.00004 -0.00004 -1.13171 D34 1.75662 0.00000 0.00000 -0.00006 -0.00006 1.75656 D35 -0.58431 0.00000 0.00000 -0.00024 -0.00024 -0.58455 D36 -2.76900 0.00000 0.00000 -0.00026 -0.00026 -2.76926 D37 1.51414 0.00000 0.00000 -0.00026 -0.00026 1.51388 D38 2.98949 0.00000 0.00000 -0.00011 -0.00011 2.98938 D39 0.80480 0.00000 0.00000 -0.00013 -0.00013 0.80467 D40 -1.19525 0.00000 0.00000 -0.00013 -0.00013 -1.19537 D41 1.21095 0.00000 0.00000 -0.00017 -0.00017 1.21078 D42 -0.97374 0.00000 0.00000 -0.00019 -0.00019 -0.97393 D43 -2.97379 0.00000 0.00000 -0.00019 -0.00019 -2.97398 D44 0.98344 0.00000 0.00000 -0.00004 -0.00004 0.98339 D45 -3.05539 0.00000 0.00000 -0.00006 -0.00006 -3.05545 D46 -0.95566 0.00000 0.00000 -0.00004 -0.00004 -0.95570 D47 -1.12670 0.00000 0.00000 0.00001 0.00001 -1.12669 D48 1.11766 0.00000 0.00000 0.00000 0.00000 1.11766 D49 -3.06579 0.00000 0.00000 0.00002 0.00002 -3.06577 D50 3.10077 0.00000 0.00000 -0.00002 -0.00002 3.10074 D51 -0.93806 0.00000 0.00000 -0.00004 -0.00004 -0.93809 D52 1.16167 0.00000 0.00000 -0.00002 -0.00002 1.16166 D53 -0.00033 0.00000 0.00000 0.00034 0.00034 0.00001 D54 2.17800 0.00000 0.00000 0.00038 0.00038 2.17838 D55 -2.07542 0.00000 0.00000 0.00038 0.00038 -2.07504 D56 -2.17872 0.00000 0.00000 0.00037 0.00037 -2.17835 D57 -0.00038 0.00000 0.00000 0.00040 0.00040 0.00002 D58 2.02938 0.00000 0.00000 0.00041 0.00041 2.02979 D59 2.07468 0.00000 0.00000 0.00038 0.00038 2.07507 D60 -2.03017 0.00000 0.00000 0.00042 0.00042 -2.02975 D61 -0.00040 0.00000 0.00000 0.00042 0.00042 0.00002 D62 -0.15951 0.00000 0.00000 -0.00002 -0.00002 -0.15953 D63 2.98973 0.00000 0.00000 -0.00004 -0.00004 2.98969 D64 0.15947 0.00000 0.00000 0.00006 0.00006 0.15953 D65 -2.98973 0.00000 0.00000 0.00005 0.00005 -2.98968 D66 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D67 -1.79665 0.00000 0.00000 -0.00010 -0.00010 -1.79675 D68 1.82000 0.00000 0.00000 0.00005 0.00005 1.82006 D69 1.79688 0.00000 0.00000 -0.00009 -0.00009 1.79679 D70 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D71 -2.66628 0.00000 0.00000 -0.00007 -0.00007 -2.66635 D72 -1.82009 0.00000 0.00000 0.00005 0.00005 -1.82004 D73 2.66647 0.00000 0.00000 -0.00009 -0.00009 2.66638 D74 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D75 -1.83746 0.00000 0.00000 0.00004 0.00004 -1.83743 D76 1.29555 0.00000 0.00000 0.00006 0.00006 1.29561 D77 0.09657 0.00000 0.00000 -0.00003 -0.00003 0.09654 D78 -3.05361 0.00000 0.00000 -0.00001 -0.00001 -3.05361 D79 2.80031 0.00000 0.00000 0.00011 0.00011 2.80042 D80 -0.34986 0.00000 0.00000 0.00013 0.00013 -0.34973 D81 1.83743 0.00000 0.00000 0.00000 0.00000 1.83742 D82 -1.29563 0.00000 0.00000 0.00001 0.00001 -1.29561 D83 -0.09646 0.00000 0.00000 -0.00008 -0.00008 -0.09654 D84 3.05368 0.00000 0.00000 -0.00007 -0.00007 3.05361 D85 -2.80053 0.00000 0.00000 0.00008 0.00008 -2.80045 D86 0.34961 0.00000 0.00000 0.00010 0.00010 0.34970 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000597 0.000060 NO RMS Displacement 0.000106 0.000040 NO Predicted change in Energy=-3.635745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994542 1.091395 0.640731 2 6 0 0.343151 0.895485 0.312441 3 6 0 -0.622120 3.449537 0.378554 4 6 0 -1.490515 2.403704 0.674697 5 1 0 -1.569450 0.285354 1.088610 6 1 0 -2.446945 2.607132 1.148699 7 6 0 1.003113 1.798601 -0.709225 8 1 0 2.091547 1.783387 -0.589099 9 1 0 0.807571 1.361916 -1.697499 10 6 0 0.452453 3.255598 -0.671517 11 1 0 1.260965 3.981035 -0.532239 12 1 0 0.000181 3.498145 -1.642206 13 1 0 -0.946875 4.471283 0.560786 14 1 0 0.778037 -0.092725 0.442645 15 8 0 -0.362017 2.001228 3.714626 16 6 0 1.298801 1.925547 2.094022 17 6 0 0.806171 3.229057 2.127754 18 1 0 2.273893 1.612157 1.746239 19 1 0 1.324563 4.124071 1.811225 20 6 0 0.612403 1.162854 3.159838 21 8 0 0.774346 0.037115 3.547987 22 6 0 -0.194667 3.298387 3.215098 23 8 0 -0.810650 4.231067 3.656514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401722 2.731172 0.000000 4 C 1.403317 2.401725 1.391250 0.000000 5 H 1.086654 2.152380 3.378413 2.159853 0.000000 6 H 2.159853 3.378416 2.152383 1.086655 2.482794 7 C 2.512598 1.514917 2.559343 2.915403 3.484281 8 H 3.393417 2.158248 3.328122 3.848784 4.296709 9 H 2.964475 2.114971 3.272946 3.463212 3.817279 10 C 2.915401 2.559346 1.514915 2.512596 4.001061 11 H 3.848791 3.328135 2.158250 3.393421 4.929144 12 H 3.463195 3.272936 2.114968 2.964458 4.499236 13 H 3.381169 3.809484 1.087492 2.140888 4.264763 14 H 2.140891 1.087492 3.809484 3.381173 2.463921 15 O 3.267525 3.646202 3.646180 3.267516 3.361261 16 C 2.840297 2.268992 2.992543 3.165976 3.453686 17 C 3.165976 2.992542 2.268993 2.840308 3.922854 18 H 3.489414 2.509415 3.692346 3.993184 4.118758 19 H 3.993173 3.692328 2.509406 3.489416 4.861402 20 C 2.988860 2.872569 3.806377 3.483949 3.133764 21 O 3.562669 3.375128 4.862104 4.357308 3.406396 22 C 3.483961 3.806390 2.872550 2.988865 3.935778 23 O 4.357328 4.862118 3.375108 3.562682 4.768497 6 7 8 9 10 6 H 0.000000 7 C 4.001063 0.000000 8 H 4.929138 1.095148 0.000000 9 H 4.499253 1.098005 1.747793 0.000000 10 C 3.484279 1.558039 2.204728 2.182837 0.000000 11 H 4.296714 2.204728 2.350054 2.902272 1.095148 12 H 3.817261 2.182836 2.902282 2.284385 1.098005 13 H 2.463921 3.543813 4.216518 4.224464 2.225888 14 H 4.264768 2.225888 2.511892 2.587869 3.543815 15 O 3.361253 4.634123 4.958778 5.573845 4.634118 16 C 3.922857 2.821656 2.801391 3.864533 3.183322 17 C 3.453708 3.183307 3.335183 4.256616 2.821655 18 H 4.861413 2.771091 2.348696 3.751273 3.444428 19 H 4.118775 3.444388 3.439276 4.495323 2.771070 20 C 3.935763 3.940365 4.077678 4.865330 4.368574 21 O 4.768468 4.612920 4.679740 5.410298 5.316621 22 C 3.133782 4.368564 4.689767 5.374757 3.940351 23 O 3.406429 5.316607 5.695534 6.286185 4.612897 11 12 13 14 15 11 H 0.000000 12 H 1.747794 0.000000 13 H 2.511892 2.587872 0.000000 14 H 4.216531 4.224454 4.880517 0.000000 15 O 4.958786 5.573831 4.048449 4.048484 0.000000 16 C 3.335222 4.256627 3.724868 2.659260 2.321724 17 C 2.801405 3.864534 2.659264 3.724865 2.321721 18 H 3.439340 4.495361 4.466905 2.616022 3.312695 19 H 2.348686 3.751260 2.616024 4.466886 3.312695 20 C 4.689798 5.374758 4.486883 2.997842 1.400055 21 O 5.695572 6.286188 5.616744 3.108058 2.275265 22 C 4.077671 4.865312 2.997811 4.486902 1.400056 23 O 4.679717 5.410272 3.108021 5.616766 2.275265 16 17 18 19 20 16 C 0.000000 17 C 1.393901 0.000000 18 H 1.081652 2.216783 0.000000 19 H 2.216787 1.081652 2.686105 0.000000 20 C 1.479461 2.317744 2.227259 3.330875 0.000000 21 O 2.440337 3.493790 2.824128 4.474627 1.201738 22 C 2.317747 1.479459 3.330872 2.227257 2.283619 23 O 3.493793 2.440336 4.474622 2.824123 3.418435 21 22 23 21 O 0.000000 22 C 3.418435 0.000000 23 O 4.484777 1.201738 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 -0.932861 -0.701676 1.460722 2 6 0 -1.310763 -1.365591 0.297974 3 6 0 -1.310749 1.365581 0.298001 4 6 0 -0.932857 0.701641 1.460738 5 1 0 -0.426512 -1.241425 2.256397 6 1 0 -0.426510 1.241369 2.256430 7 6 0 -2.397667 -0.779009 -0.579256 8 1 0 -2.324737 -1.175001 -1.597696 9 1 0 -3.357051 -1.142187 -0.187720 10 6 0 -2.397665 0.779030 -0.579234 11 1 0 -2.324751 1.175053 -1.597664 12 1 0 -3.357042 1.142198 -0.187670 13 1 0 -1.157935 2.440253 0.231930 14 1 0 -1.157961 -2.440264 0.231878 15 8 0 2.069111 0.000006 0.377889 16 6 0 0.382062 -0.696952 -1.056865 17 6 0 0.382059 0.696949 -1.056864 18 1 0 0.005543 -1.343052 -1.838376 19 1 0 0.005521 1.343053 -1.838361 20 6 0 1.508242 -1.141806 -0.206787 21 8 0 1.936279 -2.242383 0.016121 22 6 0 1.508233 1.141813 -0.206789 23 8 0 1.936264 2.242394 0.016117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240442 0.8479392 0.6468238 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3969296350 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395770 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0092 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 -0.000000838 -0.000000179 0.000001979 2 6 -0.000001272 -0.000000126 -0.000002085 3 6 -0.000002748 0.000000135 -0.000002563 4 6 0.000000236 -0.000000923 0.000002614 5 1 -0.000000041 0.000000042 0.000001034 6 1 0.000000703 0.000000036 0.000001253 7 6 0.000000699 -0.000000672 0.000000947 8 1 -0.000000467 -0.000000160 -0.000000805 9 1 -0.000001176 -0.000000524 -0.000000024 10 6 0.000000018 0.000000141 0.000000650 11 1 -0.000000554 -0.000000269 -0.000000659 12 1 -0.000001109 -0.000000259 -0.000000031 13 1 -0.000000271 0.000000125 -0.000000095 14 1 -0.000000521 -0.000000354 -0.000000047 15 8 0.000001053 0.000000239 0.000000345 16 6 0.000000619 -0.000000084 0.000000116 17 6 -0.000000470 0.000001650 -0.000001277 18 1 0.000000242 -0.000000153 -0.000000894 19 1 0.000000798 -0.000000097 -0.000000282 20 6 0.000001610 -0.000000545 -0.000000424 21 8 0.000001196 0.000000709 0.000000076 22 6 0.000001084 0.000000949 0.000000159 23 8 0.000001207 0.000000321 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002748 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001212 RMS 0.000000322 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 22 23 25 27 28 32 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02875 0.00086 0.00291 0.00720 0.00876 Eigenvalues --- 0.01293 0.01513 0.01706 0.01880 0.02113 Eigenvalues --- 0.02317 0.02532 0.02918 0.02946 0.03314 Eigenvalues --- 0.03536 0.03784 0.03879 0.03947 0.04217 Eigenvalues --- 0.04323 0.04455 0.04673 0.04953 0.06168 Eigenvalues --- 0.06626 0.06890 0.07052 0.07496 0.07970 Eigenvalues --- 0.09838 0.10239 0.10752 0.11531 0.11842 Eigenvalues --- 0.12196 0.14095 0.16897 0.18418 0.20394 Eigenvalues --- 0.21197 0.23033 0.23491 0.25179 0.25515 Eigenvalues --- 0.26195 0.28074 0.28477 0.28727 0.28937 Eigenvalues --- 0.29091 0.29405 0.29446 0.29617 0.29803 Eigenvalues --- 0.29870 0.30261 0.30708 0.37793 0.39869 Eigenvalues --- 0.42455 0.75189 0.76159 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D71 D85 1 -0.59485 -0.49662 -0.15607 0.15172 0.14939 D1 D80 D4 D86 D79 1 -0.14732 -0.13763 -0.13757 0.13557 -0.13504 RFO step: Lambda0=2.463934091D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R2 2.65189 0.00000 0.00000 0.00000 0.00000 2.65188 R3 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R4 2.86278 0.00000 0.00000 0.00000 0.00000 2.86278 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28777 0.00000 0.00000 -0.00001 -0.00001 4.28776 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 2.86278 0.00000 0.00000 0.00000 0.00000 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28777 0.00000 0.00000 -0.00002 -0.00002 4.28775 R11 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R12 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R18 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R19 2.63409 0.00000 0.00000 0.00001 0.00001 2.63410 R20 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R21 2.79578 0.00000 0.00000 0.00000 0.00000 2.79577 R22 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R23 2.79577 0.00000 0.00000 0.00000 0.00000 2.79577 R24 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 R25 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 A1 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A2 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A4 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A5 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A6 1.72719 0.00000 0.00000 0.00000 0.00000 1.72719 A7 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A8 1.64628 0.00000 0.00000 -0.00001 -0.00001 1.64627 A9 1.72146 0.00000 0.00000 0.00001 0.00001 1.72146 A10 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A11 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A12 1.72720 0.00000 0.00000 -0.00001 -0.00001 1.72720 A13 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A14 1.64628 0.00000 0.00000 0.00000 0.00000 1.64628 A15 1.72146 0.00000 0.00000 0.00001 0.00001 1.72147 A16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A17 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A18 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A19 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A20 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A21 1.96838 0.00000 0.00000 0.00000 0.00000 1.96838 A22 1.84440 0.00000 0.00000 0.00000 0.00000 1.84440 A23 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A24 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A25 1.96838 0.00000 0.00000 0.00000 0.00000 1.96838 A26 1.92914 0.00000 0.00000 0.00000 0.00000 1.92913 A27 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A28 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A29 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A30 1.84440 0.00000 0.00000 0.00000 0.00000 1.84440 A31 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A32 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A33 1.56649 0.00000 0.00000 0.00000 0.00000 1.56649 A34 1.70744 0.00000 0.00000 0.00000 0.00000 1.70744 A35 2.21096 0.00000 0.00000 0.00000 0.00000 2.21096 A36 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A37 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A38 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A39 1.56648 0.00000 0.00000 0.00001 0.00001 1.56649 A40 1.70742 0.00000 0.00000 0.00001 0.00001 1.70743 A41 2.21097 0.00000 0.00000 -0.00001 -0.00001 2.21096 A42 1.87622 0.00000 0.00000 0.00000 0.00000 1.87621 A43 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A44 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A45 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A46 2.28244 0.00000 0.00000 0.00000 0.00000 2.28245 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A48 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A49 2.28245 0.00000 0.00000 0.00000 0.00000 2.28245 D1 -0.61743 0.00000 0.00000 0.00000 0.00000 -0.61743 D2 2.96650 0.00000 0.00000 0.00000 0.00000 2.96651 D3 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D4 2.77748 0.00000 0.00000 0.00000 0.00000 2.77748 D5 0.07823 0.00000 0.00000 0.00000 0.00000 0.07823 D6 -1.75655 0.00000 0.00000 -0.00001 -0.00001 -1.75656 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.88910 0.00000 0.00000 0.00000 0.00000 -2.88910 D9 2.88909 0.00000 0.00000 0.00001 0.00001 2.88910 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76924 0.00000 0.00000 0.00000 0.00000 2.76923 D12 -1.51391 0.00000 0.00000 0.00000 0.00000 -1.51391 D13 0.58453 0.00000 0.00000 0.00000 0.00000 0.58453 D14 -0.80468 0.00000 0.00000 0.00000 0.00000 -0.80468 D15 1.19536 0.00000 0.00000 0.00000 0.00000 1.19536 D16 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D17 0.97392 0.00000 0.00000 0.00000 0.00000 0.97392 D18 2.97396 0.00000 0.00000 0.00000 0.00000 2.97396 D19 -1.21079 0.00000 0.00000 0.00000 0.00000 -1.21079 D20 -0.98342 0.00000 0.00000 0.00001 0.00001 -0.98341 D21 3.05542 0.00000 0.00000 0.00001 0.00001 3.05543 D22 0.95567 0.00000 0.00000 0.00001 0.00001 0.95568 D23 1.12666 0.00000 0.00000 0.00001 0.00001 1.12667 D24 -1.11768 0.00000 0.00000 0.00001 0.00001 -1.11767 D25 3.06575 0.00000 0.00000 0.00002 0.00002 3.06576 D26 -3.10077 0.00000 0.00000 0.00001 0.00001 -3.10076 D27 0.93807 0.00000 0.00000 0.00001 0.00001 0.93808 D28 -1.16169 0.00000 0.00000 0.00001 0.00001 -1.16167 D29 0.61745 0.00000 0.00000 -0.00001 -0.00001 0.61744 D30 -2.77746 0.00000 0.00000 -0.00001 -0.00001 -2.77747 D31 -2.96650 0.00000 0.00000 -0.00001 -0.00001 -2.96651 D32 -0.07823 0.00000 0.00000 -0.00001 -0.00001 -0.07823 D33 -1.13171 0.00000 0.00000 -0.00001 -0.00001 -1.13172 D34 1.75656 0.00000 0.00000 0.00000 0.00000 1.75656 D35 -0.58455 0.00000 0.00000 0.00002 0.00002 -0.58454 D36 -2.76926 0.00000 0.00000 0.00002 0.00002 -2.76925 D37 1.51388 0.00000 0.00000 0.00002 0.00002 1.51390 D38 2.98938 0.00000 0.00000 0.00001 0.00001 2.98939 D39 0.80467 0.00000 0.00000 0.00001 0.00001 0.80468 D40 -1.19537 0.00000 0.00000 0.00001 0.00001 -1.19536 D41 1.21078 0.00000 0.00000 0.00001 0.00001 1.21078 D42 -0.97393 0.00000 0.00000 0.00001 0.00001 -0.97392 D43 -2.97398 0.00000 0.00000 0.00001 0.00001 -2.97397 D44 0.98339 0.00000 0.00000 0.00001 0.00001 0.98340 D45 -3.05545 0.00000 0.00000 0.00001 0.00001 -3.05544 D46 -0.95570 0.00000 0.00000 0.00001 0.00001 -0.95569 D47 -1.12669 0.00000 0.00000 0.00001 0.00001 -1.12668 D48 1.11766 0.00000 0.00000 0.00000 0.00000 1.11766 D49 -3.06577 0.00000 0.00000 0.00001 0.00001 -3.06577 D50 3.10074 0.00000 0.00000 0.00001 0.00001 3.10076 D51 -0.93809 0.00000 0.00000 0.00001 0.00001 -0.93809 D52 1.16166 0.00000 0.00000 0.00001 0.00001 1.16167 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.17838 0.00000 0.00000 -0.00001 -0.00001 2.17837 D55 -2.07504 0.00000 0.00000 -0.00001 -0.00001 -2.07504 D56 -2.17835 0.00000 0.00000 -0.00001 -0.00001 -2.17836 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.02979 0.00000 0.00000 -0.00001 -0.00001 2.02978 D59 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07506 D60 -2.02975 0.00000 0.00000 -0.00001 -0.00001 -2.02976 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -0.15953 0.00000 0.00000 0.00000 0.00000 -0.15954 D63 2.98969 0.00000 0.00000 0.00000 0.00000 2.98968 D64 0.15953 0.00000 0.00000 0.00000 0.00000 0.15954 D65 -2.98968 0.00000 0.00000 0.00000 0.00000 -2.98968 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -1.79675 0.00000 0.00000 -0.00002 -0.00002 -1.79677 D68 1.82006 0.00000 0.00000 0.00000 0.00000 1.82006 D69 1.79679 0.00000 0.00000 -0.00001 -0.00001 1.79678 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D71 -2.66635 0.00000 0.00000 0.00001 0.00001 -2.66635 D72 -1.82004 0.00000 0.00000 -0.00001 -0.00001 -1.82005 D73 2.66638 0.00000 0.00000 -0.00002 -0.00002 2.66635 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -1.83743 0.00000 0.00000 0.00000 0.00000 -1.83743 D76 1.29561 0.00000 0.00000 0.00000 0.00000 1.29561 D77 0.09654 0.00000 0.00000 0.00000 0.00000 0.09654 D78 -3.05361 0.00000 0.00000 0.00000 0.00000 -3.05361 D79 2.80042 0.00000 0.00000 0.00000 0.00000 2.80042 D80 -0.34973 0.00000 0.00000 0.00000 0.00000 -0.34973 D81 1.83742 0.00000 0.00000 0.00000 0.00000 1.83743 D82 -1.29561 0.00000 0.00000 0.00000 0.00000 -1.29561 D83 -0.09654 0.00000 0.00000 0.00000 0.00000 -0.09654 D84 3.05361 0.00000 0.00000 0.00000 0.00000 3.05361 D85 -2.80045 0.00000 0.00000 0.00002 0.00002 -2.80042 D86 0.34970 0.00000 0.00000 0.00002 0.00002 0.34973 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-8.710799D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4033 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5149 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 2.269 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,17) 2.269 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0951 -DE/DX = 0.0 ! ! R13 R(7,9) 1.098 -DE/DX = 0.0 ! ! R14 R(7,10) 1.558 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0951 -DE/DX = 0.0 ! ! R16 R(10,12) 1.098 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4001 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4795 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0817 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2017 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5039 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0993 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7817 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.608 -DE/DX = 0.0 ! ! A5 A(1,2,14) 118.9609 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9609 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.6319 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.325 -DE/DX = 0.0 ! ! A9 A(14,2,16) 98.6322 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6079 -DE/DX = 0.0 ! ! A11 A(4,3,13) 118.9606 -DE/DX = 0.0 ! ! A12 A(4,3,17) 98.9614 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.632 -DE/DX = 0.0 ! ! A14 A(10,3,17) 94.325 -DE/DX = 0.0 ! ! A15 A(13,3,17) 98.6324 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5036 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7817 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0996 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.531 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9975 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.7801 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.6761 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.1986 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.3147 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.7799 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.5313 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.9973 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.1986 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.3147 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.6762 -DE/DX = 0.0 ! ! A31 A(20,15,22) 109.2828 -DE/DX = 0.0 ! ! A32 A(2,16,17) 107.1386 -DE/DX = 0.0 ! ! A33 A(2,16,18) 89.7533 -DE/DX = 0.0 ! ! A34 A(2,16,20) 97.8289 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.6786 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.4989 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.034 -DE/DX = 0.0 ! ! A38 A(3,17,16) 107.1386 -DE/DX = 0.0 ! ! A39 A(3,17,19) 89.7527 -DE/DX = 0.0 ! ! A40 A(3,17,22) 97.828 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.679 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.4992 -DE/DX = 0.0 ! ! A43 A(19,17,22) 120.0339 -DE/DX = 0.0 ! ! A44 A(15,20,16) 107.4379 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.7859 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.7744 -DE/DX = 0.0 ! ! A47 A(15,22,17) 107.4378 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.7859 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.7745 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.3764 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.9681 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.843 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.1378 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.4823 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -100.6428 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.5334 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.5327 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 158.6655 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.7406 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.4911 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -46.1048 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 68.4891 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.2792 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 55.8013 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 170.3952 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.3731 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -56.3458 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 175.0629 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) 54.7557 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) 64.5529 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -64.0384 -DE/DX = 0.0 ! ! D25 D(7,2,16,20) 175.6544 -DE/DX = 0.0 ! ! D26 D(14,2,16,17) -177.6612 -DE/DX = 0.0 ! ! D27 D(14,2,16,18) 53.7475 -DE/DX = 0.0 ! ! D28 D(14,2,16,20) -66.5597 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.3774 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -159.1369 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -169.9678 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.482 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) -64.8423 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) 100.6435 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.4925 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -158.667 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.739 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.2787 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 46.1041 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -68.4899 -DE/DX = 0.0 ! ! D41 D(17,3,10,7) 69.3723 -DE/DX = 0.0 ! ! D42 D(17,3,10,11) -55.8022 -DE/DX = 0.0 ! ! D43 D(17,3,10,12) -170.3962 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) 56.3442 -DE/DX = 0.0 ! ! D45 D(4,3,17,19) -175.0642 -DE/DX = 0.0 ! ! D46 D(4,3,17,22) -54.7573 -DE/DX = 0.0 ! ! D47 D(10,3,17,16) -64.5544 -DE/DX = 0.0 ! ! D48 D(10,3,17,19) 64.0371 -DE/DX = 0.0 ! ! D49 D(10,3,17,22) -175.656 -DE/DX = 0.0 ! ! D50 D(13,3,17,16) 177.6596 -DE/DX = 0.0 ! ! D51 D(13,3,17,19) -53.7489 -DE/DX = 0.0 ! ! D52 D(13,3,17,22) 66.5581 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.8119 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.8908 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.8103 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0009 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2983 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.8925 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2963 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.001 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -9.1405 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 171.2964 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 9.1405 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -171.2963 -DE/DX = 0.0 ! ! D66 D(2,16,17,3) 0.0008 -DE/DX = 0.0 ! ! D67 D(2,16,17,19) -102.9463 -DE/DX = 0.0 ! ! D68 D(2,16,17,22) 104.2815 -DE/DX = 0.0 ! ! D69 D(18,16,17,3) 102.9485 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0014 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -152.7708 -DE/DX = 0.0 ! ! D72 D(20,16,17,3) -104.2807 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 152.7722 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) 0.0 -DE/DX = 0.0 ! ! D75 D(2,16,20,15) -105.2768 -DE/DX = 0.0 ! ! D76 D(2,16,20,21) 74.2327 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 5.5313 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -174.9592 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 160.4523 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -20.0382 -DE/DX = 0.0 ! ! D81 D(3,17,22,15) 105.2766 -DE/DX = 0.0 ! ! D82 D(3,17,22,23) -74.2331 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -5.5313 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 174.959 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -160.4537 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 20.0366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994542 1.091395 0.640731 2 6 0 0.343151 0.895485 0.312441 3 6 0 -0.622120 3.449537 0.378554 4 6 0 -1.490515 2.403704 0.674697 5 1 0 -1.569450 0.285354 1.088610 6 1 0 -2.446945 2.607132 1.148699 7 6 0 1.003113 1.798601 -0.709225 8 1 0 2.091547 1.783387 -0.589099 9 1 0 0.807571 1.361916 -1.697499 10 6 0 0.452453 3.255598 -0.671517 11 1 0 1.260965 3.981035 -0.532239 12 1 0 0.000181 3.498145 -1.642206 13 1 0 -0.946875 4.471283 0.560786 14 1 0 0.778037 -0.092725 0.442645 15 8 0 -0.362017 2.001228 3.714626 16 6 0 1.298801 1.925547 2.094022 17 6 0 0.806171 3.229057 2.127754 18 1 0 2.273893 1.612157 1.746239 19 1 0 1.324563 4.124071 1.811225 20 6 0 0.612403 1.162854 3.159838 21 8 0 0.774346 0.037115 3.547987 22 6 0 -0.194667 3.298387 3.215098 23 8 0 -0.810650 4.231067 3.656514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401722 2.731172 0.000000 4 C 1.403317 2.401725 1.391250 0.000000 5 H 1.086654 2.152380 3.378413 2.159853 0.000000 6 H 2.159853 3.378416 2.152383 1.086655 2.482794 7 C 2.512598 1.514917 2.559343 2.915403 3.484281 8 H 3.393417 2.158248 3.328122 3.848784 4.296709 9 H 2.964475 2.114971 3.272946 3.463212 3.817279 10 C 2.915401 2.559346 1.514915 2.512596 4.001061 11 H 3.848791 3.328135 2.158250 3.393421 4.929144 12 H 3.463195 3.272936 2.114968 2.964458 4.499236 13 H 3.381169 3.809484 1.087492 2.140888 4.264763 14 H 2.140891 1.087492 3.809484 3.381173 2.463921 15 O 3.267525 3.646202 3.646180 3.267516 3.361261 16 C 2.840297 2.268992 2.992543 3.165976 3.453686 17 C 3.165976 2.992542 2.268993 2.840308 3.922854 18 H 3.489414 2.509415 3.692346 3.993184 4.118758 19 H 3.993173 3.692328 2.509406 3.489416 4.861402 20 C 2.988860 2.872569 3.806377 3.483949 3.133764 21 O 3.562669 3.375128 4.862104 4.357308 3.406396 22 C 3.483961 3.806390 2.872550 2.988865 3.935778 23 O 4.357328 4.862118 3.375108 3.562682 4.768497 6 7 8 9 10 6 H 0.000000 7 C 4.001063 0.000000 8 H 4.929138 1.095148 0.000000 9 H 4.499253 1.098005 1.747793 0.000000 10 C 3.484279 1.558039 2.204728 2.182837 0.000000 11 H 4.296714 2.204728 2.350054 2.902272 1.095148 12 H 3.817261 2.182836 2.902282 2.284385 1.098005 13 H 2.463921 3.543813 4.216518 4.224464 2.225888 14 H 4.264768 2.225888 2.511892 2.587869 3.543815 15 O 3.361253 4.634123 4.958778 5.573845 4.634118 16 C 3.922857 2.821656 2.801391 3.864533 3.183322 17 C 3.453708 3.183307 3.335183 4.256616 2.821655 18 H 4.861413 2.771091 2.348696 3.751273 3.444428 19 H 4.118775 3.444388 3.439276 4.495323 2.771070 20 C 3.935763 3.940365 4.077678 4.865330 4.368574 21 O 4.768468 4.612920 4.679740 5.410298 5.316621 22 C 3.133782 4.368564 4.689767 5.374757 3.940351 23 O 3.406429 5.316607 5.695534 6.286185 4.612897 11 12 13 14 15 11 H 0.000000 12 H 1.747794 0.000000 13 H 2.511892 2.587872 0.000000 14 H 4.216531 4.224454 4.880517 0.000000 15 O 4.958786 5.573831 4.048449 4.048484 0.000000 16 C 3.335222 4.256627 3.724868 2.659260 2.321724 17 C 2.801405 3.864534 2.659264 3.724865 2.321721 18 H 3.439340 4.495361 4.466905 2.616022 3.312695 19 H 2.348686 3.751260 2.616024 4.466886 3.312695 20 C 4.689798 5.374758 4.486883 2.997842 1.400055 21 O 5.695572 6.286188 5.616744 3.108058 2.275265 22 C 4.077671 4.865312 2.997811 4.486902 1.400056 23 O 4.679717 5.410272 3.108021 5.616766 2.275265 16 17 18 19 20 16 C 0.000000 17 C 1.393901 0.000000 18 H 1.081652 2.216783 0.000000 19 H 2.216787 1.081652 2.686105 0.000000 20 C 1.479461 2.317744 2.227259 3.330875 0.000000 21 O 2.440337 3.493790 2.824128 4.474627 1.201738 22 C 2.317747 1.479459 3.330872 2.227257 2.283619 23 O 3.493793 2.440336 4.474622 2.824123 3.418435 21 22 23 21 O 0.000000 22 C 3.418435 0.000000 23 O 4.484777 1.201738 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 -0.932861 -0.701676 1.460722 2 6 0 -1.310763 -1.365591 0.297974 3 6 0 -1.310749 1.365581 0.298001 4 6 0 -0.932857 0.701641 1.460738 5 1 0 -0.426512 -1.241425 2.256397 6 1 0 -0.426510 1.241369 2.256430 7 6 0 -2.397667 -0.779009 -0.579256 8 1 0 -2.324737 -1.175001 -1.597696 9 1 0 -3.357051 -1.142187 -0.187720 10 6 0 -2.397665 0.779030 -0.579234 11 1 0 -2.324751 1.175053 -1.597664 12 1 0 -3.357042 1.142198 -0.187670 13 1 0 -1.157935 2.440253 0.231930 14 1 0 -1.157961 -2.440264 0.231878 15 8 0 2.069111 0.000006 0.377889 16 6 0 0.382062 -0.696952 -1.056865 17 6 0 0.382059 0.696949 -1.056864 18 1 0 0.005543 -1.343052 -1.838376 19 1 0 0.005521 1.343053 -1.838361 20 6 0 1.508242 -1.141806 -0.206787 21 8 0 1.936279 -2.242383 0.016121 22 6 0 1.508233 1.141813 -0.206789 23 8 0 1.936264 2.242394 0.016117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240442 0.8479392 0.6468238 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20127 -19.14543 -19.14543 -10.32360 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21688 -10.20984 -10.20932 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77021 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06774 -0.05264 0.01826 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10260 0.10575 0.12019 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30576 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44300 0.45573 0.46119 Alpha virt. eigenvalues -- 0.48472 0.49907 0.52368 0.54085 0.54213 Alpha virt. eigenvalues -- 0.55881 0.56262 0.57120 0.59322 0.61795 Alpha virt. eigenvalues -- 0.62010 0.63286 0.64370 0.65599 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72979 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77517 0.78682 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87615 0.89296 0.90769 0.92062 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97265 0.99766 1.03092 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07571 1.07803 1.08164 Alpha virt. eigenvalues -- 1.14987 1.15949 1.18247 1.19674 1.23771 Alpha virt. eigenvalues -- 1.24276 1.31780 1.35120 1.35613 1.37413 Alpha virt. eigenvalues -- 1.38489 1.40378 1.43685 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51636 1.52383 1.61580 1.63358 Alpha virt. eigenvalues -- 1.69149 1.71398 1.72031 1.73005 1.76317 Alpha virt. eigenvalues -- 1.77759 1.77917 1.79650 1.80460 1.82044 Alpha virt. eigenvalues -- 1.82444 1.84886 1.86001 1.86512 1.89835 Alpha virt. eigenvalues -- 1.92879 1.95324 1.96031 1.98625 2.01087 Alpha virt. eigenvalues -- 2.04067 2.05351 2.07172 2.08653 2.08801 Alpha virt. eigenvalues -- 2.13533 2.14460 2.22492 2.22562 2.26003 Alpha virt. eigenvalues -- 2.26711 2.29471 2.29544 2.31466 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38755 2.41451 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52132 2.57988 2.58163 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69233 2.69765 Alpha virt. eigenvalues -- 2.72649 2.81366 2.83421 2.89752 2.92092 Alpha virt. eigenvalues -- 2.99346 3.03270 3.08487 3.14582 3.23706 Alpha virt. eigenvalues -- 4.03913 4.09597 4.10944 4.17769 4.30248 Alpha virt. eigenvalues -- 4.34201 4.40753 4.41732 4.50945 4.54867 Alpha virt. eigenvalues -- 4.55469 4.74083 4.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896178 0.546584 -0.042792 0.512091 0.372212 -0.045376 2 C 0.546584 4.989144 -0.021633 -0.042792 -0.047002 0.005498 3 C -0.042792 -0.021633 4.989149 0.546583 0.005498 -0.047002 4 C 0.512091 -0.042792 0.546583 4.896180 -0.045376 0.372212 5 H 0.372212 -0.047002 0.005498 -0.045376 0.557542 -0.006162 6 H -0.045376 0.005498 -0.047002 0.372212 -0.006162 0.557542 7 C -0.031219 0.372834 -0.031947 -0.028380 0.005057 -0.000087 8 H 0.003594 -0.033846 0.001400 0.000743 -0.000151 0.000012 9 H -0.005811 -0.035590 0.001682 0.001667 -0.000088 -0.000002 10 C -0.028380 -0.031947 0.372834 -0.031219 -0.000087 0.005057 11 H 0.000743 0.001400 -0.033846 0.003595 0.000012 -0.000151 12 H 0.001667 0.001682 -0.035590 -0.005811 -0.000002 -0.000088 13 H 0.006670 0.000226 0.364716 -0.038226 -0.000121 -0.006576 14 H -0.038226 0.364716 0.000226 0.006670 -0.006576 -0.000121 15 O 0.003600 -0.002034 -0.002034 0.003600 -0.000308 -0.000308 16 C -0.003717 0.100466 -0.018677 -0.029993 0.000664 -0.000076 17 C -0.029994 -0.018678 0.100466 -0.003718 -0.000076 0.000664 18 H 0.000291 -0.009854 0.000941 0.000617 -0.000073 0.000007 19 H 0.000617 0.000941 -0.009854 0.000291 0.000007 -0.000073 20 C -0.002574 -0.005503 0.000233 -0.000919 0.001555 -0.000066 21 O -0.002287 -0.002602 0.000023 0.000145 0.000302 0.000002 22 C -0.000918 0.000233 -0.005503 -0.002574 -0.000066 0.001554 23 O 0.000145 0.000023 -0.002602 -0.002287 0.000002 0.000302 7 8 9 10 11 12 1 C -0.031219 0.003594 -0.005811 -0.028380 0.000743 0.001667 2 C 0.372834 -0.033846 -0.035590 -0.031947 0.001400 0.001682 3 C -0.031947 0.001400 0.001682 0.372834 -0.033846 -0.035590 4 C -0.028380 0.000743 0.001667 -0.031219 0.003595 -0.005811 5 H 0.005057 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H -0.000087 0.000012 -0.000002 0.005057 -0.000151 -0.000088 7 C 5.061440 0.364434 0.375153 0.327491 -0.029480 -0.032119 8 H 0.364434 0.587125 -0.037948 -0.029480 -0.009557 0.004234 9 H 0.375153 -0.037948 0.570702 -0.032119 0.004234 -0.011445 10 C 0.327491 -0.029480 -0.032119 5.061439 0.364434 0.375153 11 H -0.029480 -0.009557 0.004234 0.364434 0.587124 -0.037948 12 H -0.032119 0.004234 -0.011445 0.375153 -0.037948 0.570703 13 H 0.004713 -0.000143 -0.000094 -0.045653 -0.001299 -0.000720 14 H -0.045653 -0.001299 -0.000720 0.004713 -0.000143 -0.000094 15 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 16 C -0.012716 -0.005198 0.002097 -0.010342 0.001200 0.000186 17 C -0.010342 0.001200 0.000186 -0.012716 -0.005198 0.002097 18 H -0.003129 0.004548 0.000061 -0.000388 -0.000242 0.000014 19 H -0.000388 -0.000242 0.000014 -0.003129 0.004548 0.000061 20 C 0.000739 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 22 C 0.000133 -0.000019 0.000002 0.000739 0.000255 -0.000028 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 13 14 15 16 17 18 1 C 0.006670 -0.038226 0.003600 -0.003717 -0.029994 0.000291 2 C 0.000226 0.364716 -0.002034 0.100466 -0.018678 -0.009854 3 C 0.364716 0.000226 -0.002034 -0.018677 0.100466 0.000941 4 C -0.038226 0.006670 0.003600 -0.029993 -0.003718 0.000617 5 H -0.000121 -0.006576 -0.000308 0.000664 -0.000076 -0.000073 6 H -0.006576 -0.000121 -0.000308 -0.000076 0.000664 0.000007 7 C 0.004713 -0.045653 -0.000007 -0.012716 -0.010342 -0.003129 8 H -0.000143 -0.001299 0.000000 -0.005198 0.001200 0.004548 9 H -0.000094 -0.000720 0.000000 0.002097 0.000186 0.000061 10 C -0.045653 0.004713 -0.000007 -0.010342 -0.012716 -0.000388 11 H -0.001299 -0.000143 0.000000 0.001200 -0.005198 -0.000242 12 H -0.000720 -0.000094 0.000000 0.000186 0.002097 0.000014 13 H 0.559468 -0.000004 0.000071 0.001414 -0.013623 -0.000042 14 H -0.000004 0.559468 0.000071 -0.013623 0.001414 -0.000242 15 O 0.000071 0.000071 8.360846 -0.099415 -0.099414 0.002655 16 C 0.001414 -0.013623 -0.099415 5.396975 0.368575 0.356143 17 C -0.013623 0.001414 -0.099414 0.368575 5.396972 -0.030391 18 H -0.000042 -0.000242 0.002655 0.356143 -0.030391 0.527651 19 H -0.000242 -0.000042 0.002655 -0.030391 0.356143 -0.002600 20 C -0.000021 -0.000207 0.215465 0.325391 -0.030402 -0.026622 21 O 0.000000 0.002782 -0.065070 -0.074190 0.003665 0.000416 22 C -0.000207 -0.000021 0.215464 -0.030401 0.325392 0.003712 23 O 0.002783 0.000000 -0.065070 0.003665 -0.074190 -0.000034 19 20 21 22 23 1 C 0.000617 -0.002574 -0.002287 -0.000918 0.000145 2 C 0.000941 -0.005503 -0.002602 0.000233 0.000023 3 C -0.009854 0.000233 0.000023 -0.005503 -0.002602 4 C 0.000291 -0.000919 0.000145 -0.002574 -0.002287 5 H 0.000007 0.001555 0.000302 -0.000066 0.000002 6 H -0.000073 -0.000066 0.000002 0.001554 0.000302 7 C -0.000388 0.000739 0.000089 0.000133 0.000000 8 H -0.000242 0.000255 0.000004 -0.000019 0.000000 9 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 10 C -0.003129 0.000133 0.000000 0.000739 0.000089 11 H 0.004548 -0.000019 0.000000 0.000255 0.000004 12 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 13 H -0.000242 -0.000021 0.000000 -0.000207 0.002783 14 H -0.000042 -0.000207 0.002782 -0.000021 0.000000 15 O 0.002655 0.215465 -0.065070 0.215464 -0.065070 16 C -0.030391 0.325391 -0.074190 -0.030401 0.003665 17 C 0.356143 -0.030402 0.003665 0.325392 -0.074190 18 H -0.002600 -0.026622 0.000416 0.003712 -0.000034 19 H 0.527652 0.003712 -0.000034 -0.026622 0.000416 20 C 0.003712 4.305787 0.610131 -0.025504 0.000060 21 O -0.000034 0.610131 7.984686 0.000060 -0.000027 22 C -0.026622 -0.025504 0.000060 4.305784 0.610131 23 O 0.000416 0.000060 -0.000027 0.610131 7.984686 Mulliken charges: 1 1 C -0.113098 2 C -0.132267 3 C -0.132270 4 C -0.113098 5 H 0.163238 6 H 0.163238 7 C -0.286617 8 H 0.150332 9 H 0.168049 10 C -0.286617 11 H 0.150333 12 H 0.168049 13 H 0.166910 14 H 0.166910 15 O -0.470758 16 C -0.228038 17 C -0.228035 18 H 0.176561 19 H 0.176560 20 C 0.628401 21 O -0.458093 22 C 0.628402 23 O -0.458094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050140 2 C 0.034643 3 C 0.034640 4 C 0.050140 7 C 0.031765 10 C 0.031765 15 O -0.470758 16 C -0.051477 17 C -0.051474 20 C 0.628401 21 O -0.458093 22 C 0.628402 23 O -0.458094 Electronic spatial extent (au): = 1919.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= 0.0000 Z= -1.5526 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1651 YY= -82.0842 ZZ= -69.1625 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6945 YY= -4.6136 ZZ= 8.3081 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7907 YYY= -0.0003 ZZZ= 1.7479 XYY= -27.6180 XXY= 0.0001 XXZ= -9.5747 XZZ= 7.9247 YZZ= 0.0000 YYZ= -1.0097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3227 YYYY= -846.9605 ZZZZ= -371.7376 XXXY= 0.0004 XXXZ= -3.5683 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 14.3894 ZZZY= 0.0002 XXYY= -393.3902 XXZZ= -282.7465 YYZZ= -183.2067 XXYZ= 0.0002 YYXZ= 1.2221 ZZXY= -0.0002 N-N= 8.133969296350D+02 E-N=-3.054165533012D+03 KE= 6.071007328356D+02 1\1\GINC-CX1-15-35-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\06-Feb-2 014\0\\# opt=(calcfc,ts,noeigen,tight) freq b3lyp/6-31g(d) geom=connec tivity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-0.99454 21035,1.0913947315,0.6407305181\C,0.3431505219,0.8954849347,0.31244112 35\C,-0.6221201975,3.4495372372,0.3785536396\C,-1.4905151142,2.4037041 769,0.6746966325\H,-1.569449962,0.285353615,1.0886102376\H,-2.44694475 75,2.6071323026,1.1486988945\C,1.0031133583,1.7986012662,-0.7092253138 \H,2.0915466086,1.7833869668,-0.589099086\H,0.8075708765,1.36191556,-1 .6974988444\C,0.4524533428,3.2555975991,-0.6715167933\H,1.2609652769,3 .9810345897,-0.5322385463\H,0.000181344,3.4981454055,-1.6422055406\H,- 0.9468747646,4.4712827865,0.5607855569\H,0.7780366393,-0.092725047,0.4 426445333\O,-0.3620171439,2.0012282137,3.7146257259\C,1.2988007649,1.9 255470554,2.0940216723\C,0.8061706167,3.2290567604,2.1277538843\H,2.27 38930979,1.6121574926,1.7462389468\H,1.3245626451,4.1240708136,1.81122 49024\C,0.6124030168,1.1628544743,3.1598379589\O,0.7743455254,0.037115 1061,3.5479873908\C,-0.1946674925,3.2983874506,3.2150977234\O,-0.81064 99997,4.2310673787,3.6565136736\\Version=ES64L-G09RevD.01\State=1-A\HF =-612.6833958\RMSD=8.851e-10\RMSF=9.296e-07\Dipole=0.6726027,0.3134032 ,-2.2882693\Quadrupole=4.9175023,-2.2559895,-2.6615128,3.1300449,0.953 8243,0.3405727\PG=C01 [X(C10H10O3)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 7 hours 28 minutes 7.5 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:26:12 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9945421035,1.0913947315,0.6407305181 C,0,0.3431505219,0.8954849347,0.3124411235 C,0,-0.6221201975,3.4495372372,0.3785536396 C,0,-1.4905151142,2.4037041769,0.6746966325 H,0,-1.569449962,0.285353615,1.0886102376 H,0,-2.4469447575,2.6071323026,1.1486988945 C,0,1.0031133583,1.7986012662,-0.7092253138 H,0,2.0915466086,1.7833869668,-0.589099086 H,0,0.8075708765,1.36191556,-1.6974988444 C,0,0.4524533428,3.2555975991,-0.6715167933 H,0,1.2609652769,3.9810345897,-0.5322385463 H,0,0.000181344,3.4981454055,-1.6422055406 H,0,-0.9468747646,4.4712827865,0.5607855569 H,0,0.7780366393,-0.092725047,0.4426445333 O,0,-0.3620171439,2.0012282137,3.7146257259 C,0,1.2988007649,1.9255470554,2.0940216723 C,0,0.8061706167,3.2290567604,2.1277538843 H,0,2.2738930979,1.6121574926,1.7462389468 H,0,1.3245626451,4.1240708136,1.8112249024 C,0,0.6124030168,1.1628544743,3.1598379589 O,0,0.7743455254,0.0371151061,3.5479873908 C,0,-0.1946674925,3.2983874506,3.2150977234 O,0,-0.8106499997,4.2310673787,3.6565136736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4033 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5149 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.269 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3913 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.269 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.558 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.098 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4795 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0817 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5039 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0993 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7817 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.608 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9609 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.9609 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.6319 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.325 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 98.6322 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6079 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.9606 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 98.9614 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.632 calculate D2E/DX2 analytically ! ! A14 A(10,3,17) 94.325 calculate D2E/DX2 analytically ! ! A15 A(13,3,17) 98.6324 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5036 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7817 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0996 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.531 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9975 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.7801 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6761 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.1986 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.3147 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.7799 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.5313 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 106.9973 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.1986 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.3147 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.6762 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 109.2828 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 107.1386 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 89.7533 calculate D2E/DX2 analytically ! ! A34 A(2,16,20) 97.8289 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.6786 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 107.4989 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 120.034 calculate D2E/DX2 analytically ! ! A38 A(3,17,16) 107.1386 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 89.7527 calculate D2E/DX2 analytically ! ! A40 A(3,17,22) 97.828 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.679 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 107.4992 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 120.0339 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 107.4379 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 121.7859 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 130.7744 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 107.4378 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 121.7859 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 130.7745 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.3764 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.9681 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.843 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.1378 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.4823 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -100.6428 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.5334 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.5327 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 158.6655 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.7406 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.4911 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -46.1048 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 68.4891 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.2792 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 55.8013 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 170.3952 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.3731 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -56.3458 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 175.0629 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) 54.7557 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) 64.5529 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -64.0384 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,20) 175.6544 calculate D2E/DX2 analytically ! ! D26 D(14,2,16,17) -177.6612 calculate D2E/DX2 analytically ! ! D27 D(14,2,16,18) 53.7475 calculate D2E/DX2 analytically ! ! D28 D(14,2,16,20) -66.5597 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.3774 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.1369 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -169.9678 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.482 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) -64.8423 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) 100.6435 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.4925 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -158.667 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.739 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.2787 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 46.1041 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -68.4899 calculate D2E/DX2 analytically ! ! D41 D(17,3,10,7) 69.3723 calculate D2E/DX2 analytically ! ! D42 D(17,3,10,11) -55.8022 calculate D2E/DX2 analytically ! ! D43 D(17,3,10,12) -170.3962 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) 56.3442 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,19) -175.0642 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,22) -54.7573 calculate D2E/DX2 analytically ! ! D47 D(10,3,17,16) -64.5544 calculate D2E/DX2 analytically ! ! D48 D(10,3,17,19) 64.0371 calculate D2E/DX2 analytically ! ! D49 D(10,3,17,22) -175.656 calculate D2E/DX2 analytically ! ! D50 D(13,3,17,16) 177.6596 calculate D2E/DX2 analytically ! ! D51 D(13,3,17,19) -53.7489 calculate D2E/DX2 analytically ! ! D52 D(13,3,17,22) 66.5581 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.8119 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.8908 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.8103 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0009 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2983 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.8925 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2963 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.001 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -9.1405 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 171.2964 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 9.1405 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -171.2963 calculate D2E/DX2 analytically ! ! D66 D(2,16,17,3) 0.0008 calculate D2E/DX2 analytically ! ! D67 D(2,16,17,19) -102.9463 calculate D2E/DX2 analytically ! ! D68 D(2,16,17,22) 104.2815 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,3) 102.9485 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0014 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -152.7708 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,3) -104.2807 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 152.7722 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D75 D(2,16,20,15) -105.2768 calculate D2E/DX2 analytically ! ! D76 D(2,16,20,21) 74.2327 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 5.5313 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -174.9592 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 160.4523 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -20.0382 calculate D2E/DX2 analytically ! ! D81 D(3,17,22,15) 105.2766 calculate D2E/DX2 analytically ! ! D82 D(3,17,22,23) -74.2331 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -5.5313 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 174.959 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -160.4537 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 20.0366 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994542 1.091395 0.640731 2 6 0 0.343151 0.895485 0.312441 3 6 0 -0.622120 3.449537 0.378554 4 6 0 -1.490515 2.403704 0.674697 5 1 0 -1.569450 0.285354 1.088610 6 1 0 -2.446945 2.607132 1.148699 7 6 0 1.003113 1.798601 -0.709225 8 1 0 2.091547 1.783387 -0.589099 9 1 0 0.807571 1.361916 -1.697499 10 6 0 0.452453 3.255598 -0.671517 11 1 0 1.260965 3.981035 -0.532239 12 1 0 0.000181 3.498145 -1.642206 13 1 0 -0.946875 4.471283 0.560786 14 1 0 0.778037 -0.092725 0.442645 15 8 0 -0.362017 2.001228 3.714626 16 6 0 1.298801 1.925547 2.094022 17 6 0 0.806171 3.229057 2.127754 18 1 0 2.273893 1.612157 1.746239 19 1 0 1.324563 4.124071 1.811225 20 6 0 0.612403 1.162854 3.159838 21 8 0 0.774346 0.037115 3.547987 22 6 0 -0.194667 3.298387 3.215098 23 8 0 -0.810650 4.231067 3.656514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391250 0.000000 3 C 2.401722 2.731172 0.000000 4 C 1.403317 2.401725 1.391250 0.000000 5 H 1.086654 2.152380 3.378413 2.159853 0.000000 6 H 2.159853 3.378416 2.152383 1.086655 2.482794 7 C 2.512598 1.514917 2.559343 2.915403 3.484281 8 H 3.393417 2.158248 3.328122 3.848784 4.296709 9 H 2.964475 2.114971 3.272946 3.463212 3.817279 10 C 2.915401 2.559346 1.514915 2.512596 4.001061 11 H 3.848791 3.328135 2.158250 3.393421 4.929144 12 H 3.463195 3.272936 2.114968 2.964458 4.499236 13 H 3.381169 3.809484 1.087492 2.140888 4.264763 14 H 2.140891 1.087492 3.809484 3.381173 2.463921 15 O 3.267525 3.646202 3.646180 3.267516 3.361261 16 C 2.840297 2.268992 2.992543 3.165976 3.453686 17 C 3.165976 2.992542 2.268993 2.840308 3.922854 18 H 3.489414 2.509415 3.692346 3.993184 4.118758 19 H 3.993173 3.692328 2.509406 3.489416 4.861402 20 C 2.988860 2.872569 3.806377 3.483949 3.133764 21 O 3.562669 3.375128 4.862104 4.357308 3.406396 22 C 3.483961 3.806390 2.872550 2.988865 3.935778 23 O 4.357328 4.862118 3.375108 3.562682 4.768497 6 7 8 9 10 6 H 0.000000 7 C 4.001063 0.000000 8 H 4.929138 1.095148 0.000000 9 H 4.499253 1.098005 1.747793 0.000000 10 C 3.484279 1.558039 2.204728 2.182837 0.000000 11 H 4.296714 2.204728 2.350054 2.902272 1.095148 12 H 3.817261 2.182836 2.902282 2.284385 1.098005 13 H 2.463921 3.543813 4.216518 4.224464 2.225888 14 H 4.264768 2.225888 2.511892 2.587869 3.543815 15 O 3.361253 4.634123 4.958778 5.573845 4.634118 16 C 3.922857 2.821656 2.801391 3.864533 3.183322 17 C 3.453708 3.183307 3.335183 4.256616 2.821655 18 H 4.861413 2.771091 2.348696 3.751273 3.444428 19 H 4.118775 3.444388 3.439276 4.495323 2.771070 20 C 3.935763 3.940365 4.077678 4.865330 4.368574 21 O 4.768468 4.612920 4.679740 5.410298 5.316621 22 C 3.133782 4.368564 4.689767 5.374757 3.940351 23 O 3.406429 5.316607 5.695534 6.286185 4.612897 11 12 13 14 15 11 H 0.000000 12 H 1.747794 0.000000 13 H 2.511892 2.587872 0.000000 14 H 4.216531 4.224454 4.880517 0.000000 15 O 4.958786 5.573831 4.048449 4.048484 0.000000 16 C 3.335222 4.256627 3.724868 2.659260 2.321724 17 C 2.801405 3.864534 2.659264 3.724865 2.321721 18 H 3.439340 4.495361 4.466905 2.616022 3.312695 19 H 2.348686 3.751260 2.616024 4.466886 3.312695 20 C 4.689798 5.374758 4.486883 2.997842 1.400055 21 O 5.695572 6.286188 5.616744 3.108058 2.275265 22 C 4.077671 4.865312 2.997811 4.486902 1.400056 23 O 4.679717 5.410272 3.108021 5.616766 2.275265 16 17 18 19 20 16 C 0.000000 17 C 1.393901 0.000000 18 H 1.081652 2.216783 0.000000 19 H 2.216787 1.081652 2.686105 0.000000 20 C 1.479461 2.317744 2.227259 3.330875 0.000000 21 O 2.440337 3.493790 2.824128 4.474627 1.201738 22 C 2.317747 1.479459 3.330872 2.227257 2.283619 23 O 3.493793 2.440336 4.474622 2.824123 3.418435 21 22 23 21 O 0.000000 22 C 3.418435 0.000000 23 O 4.484777 1.201738 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 -0.932861 -0.701676 1.460722 2 6 0 -1.310763 -1.365591 0.297974 3 6 0 -1.310749 1.365581 0.298001 4 6 0 -0.932857 0.701641 1.460738 5 1 0 -0.426512 -1.241425 2.256397 6 1 0 -0.426510 1.241369 2.256430 7 6 0 -2.397667 -0.779009 -0.579256 8 1 0 -2.324737 -1.175001 -1.597696 9 1 0 -3.357051 -1.142187 -0.187720 10 6 0 -2.397665 0.779030 -0.579234 11 1 0 -2.324751 1.175053 -1.597664 12 1 0 -3.357042 1.142198 -0.187670 13 1 0 -1.157935 2.440253 0.231930 14 1 0 -1.157961 -2.440264 0.231878 15 8 0 2.069111 0.000006 0.377889 16 6 0 0.382062 -0.696952 -1.056865 17 6 0 0.382059 0.696949 -1.056864 18 1 0 0.005543 -1.343052 -1.838376 19 1 0 0.005521 1.343053 -1.838361 20 6 0 1.508242 -1.141806 -0.206787 21 8 0 1.936279 -2.242383 0.016121 22 6 0 1.508233 1.141813 -0.206789 23 8 0 1.936264 2.242394 0.016117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240442 0.8479392 0.6468238 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3969296350 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683395770 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274643706. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.83D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.26D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20127 -19.14543 -19.14543 -10.32360 -10.32359 Alpha occ. eigenvalues -- -10.23148 -10.23146 -10.22561 -10.22505 -10.21706 Alpha occ. eigenvalues -- -10.21688 -10.20984 -10.20932 -1.12093 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81558 -0.77179 -0.77021 Alpha occ. eigenvalues -- -0.68414 -0.64121 -0.62292 -0.61479 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43493 -0.42617 Alpha occ. eigenvalues -- -0.42028 -0.39955 -0.38854 -0.38176 -0.36453 Alpha occ. eigenvalues -- -0.35780 -0.34489 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24224 Alpha virt. eigenvalues -- -0.06774 -0.05264 0.01826 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09717 0.10260 0.10575 0.12019 0.13759 Alpha virt. eigenvalues -- 0.14171 0.15262 0.16668 0.17506 0.17706 Alpha virt. eigenvalues -- 0.19840 0.21249 0.22064 0.22444 0.25424 Alpha virt. eigenvalues -- 0.27491 0.27660 0.30576 0.32445 0.38994 Alpha virt. eigenvalues -- 0.39925 0.42230 0.44300 0.45573 0.46119 Alpha virt. eigenvalues -- 0.48472 0.49907 0.52368 0.54085 0.54213 Alpha virt. eigenvalues -- 0.55881 0.56262 0.57120 0.59322 0.61795 Alpha virt. eigenvalues -- 0.62010 0.63286 0.64370 0.65599 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72979 0.75264 0.77413 Alpha virt. eigenvalues -- 0.77517 0.78682 0.81830 0.82097 0.82288 Alpha virt. eigenvalues -- 0.82949 0.83577 0.84458 0.85552 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87615 0.89296 0.90769 0.92062 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97265 0.99766 1.03092 Alpha virt. eigenvalues -- 1.04349 1.04437 1.07571 1.07803 1.08164 Alpha virt. eigenvalues -- 1.14987 1.15949 1.18247 1.19674 1.23771 Alpha virt. eigenvalues -- 1.24276 1.31780 1.35120 1.35613 1.37413 Alpha virt. eigenvalues -- 1.38489 1.40378 1.43685 1.45288 1.48607 Alpha virt. eigenvalues -- 1.50196 1.51636 1.52383 1.61580 1.63358 Alpha virt. eigenvalues -- 1.69149 1.71398 1.72031 1.73005 1.76317 Alpha virt. eigenvalues -- 1.77759 1.77917 1.79650 1.80460 1.82044 Alpha virt. eigenvalues -- 1.82444 1.84886 1.86001 1.86512 1.89835 Alpha virt. eigenvalues -- 1.92879 1.95324 1.96031 1.98625 2.01087 Alpha virt. eigenvalues -- 2.04067 2.05351 2.07172 2.08653 2.08801 Alpha virt. eigenvalues -- 2.13533 2.14460 2.22492 2.22562 2.26003 Alpha virt. eigenvalues -- 2.26711 2.29471 2.29544 2.31466 2.37112 Alpha virt. eigenvalues -- 2.37558 2.38755 2.41451 2.42277 2.46735 Alpha virt. eigenvalues -- 2.52132 2.57988 2.58163 2.62364 2.64355 Alpha virt. eigenvalues -- 2.65799 2.67077 2.67368 2.69233 2.69765 Alpha virt. eigenvalues -- 2.72649 2.81366 2.83421 2.89752 2.92092 Alpha virt. eigenvalues -- 2.99346 3.03270 3.08487 3.14582 3.23706 Alpha virt. eigenvalues -- 4.03913 4.09597 4.10944 4.17769 4.30248 Alpha virt. eigenvalues -- 4.34201 4.40753 4.41732 4.50945 4.54867 Alpha virt. eigenvalues -- 4.55469 4.74083 4.93966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896178 0.546584 -0.042792 0.512091 0.372212 -0.045376 2 C 0.546584 4.989144 -0.021633 -0.042792 -0.047002 0.005498 3 C -0.042792 -0.021633 4.989149 0.546583 0.005498 -0.047002 4 C 0.512091 -0.042792 0.546583 4.896180 -0.045376 0.372212 5 H 0.372212 -0.047002 0.005498 -0.045376 0.557542 -0.006162 6 H -0.045376 0.005498 -0.047002 0.372212 -0.006162 0.557542 7 C -0.031219 0.372834 -0.031947 -0.028380 0.005057 -0.000087 8 H 0.003594 -0.033846 0.001400 0.000743 -0.000151 0.000012 9 H -0.005811 -0.035590 0.001682 0.001667 -0.000088 -0.000002 10 C -0.028380 -0.031947 0.372834 -0.031219 -0.000087 0.005057 11 H 0.000743 0.001400 -0.033846 0.003595 0.000012 -0.000151 12 H 0.001667 0.001682 -0.035590 -0.005811 -0.000002 -0.000088 13 H 0.006670 0.000226 0.364716 -0.038226 -0.000121 -0.006576 14 H -0.038226 0.364716 0.000226 0.006670 -0.006576 -0.000121 15 O 0.003600 -0.002034 -0.002034 0.003600 -0.000308 -0.000308 16 C -0.003717 0.100466 -0.018677 -0.029993 0.000664 -0.000076 17 C -0.029994 -0.018677 0.100466 -0.003718 -0.000076 0.000664 18 H 0.000291 -0.009854 0.000941 0.000617 -0.000073 0.000007 19 H 0.000617 0.000941 -0.009854 0.000291 0.000007 -0.000073 20 C -0.002574 -0.005503 0.000233 -0.000919 0.001555 -0.000066 21 O -0.002287 -0.002602 0.000023 0.000145 0.000302 0.000002 22 C -0.000918 0.000233 -0.005503 -0.002574 -0.000066 0.001554 23 O 0.000145 0.000023 -0.002602 -0.002287 0.000002 0.000302 7 8 9 10 11 12 1 C -0.031219 0.003594 -0.005811 -0.028380 0.000743 0.001667 2 C 0.372834 -0.033846 -0.035590 -0.031947 0.001400 0.001682 3 C -0.031947 0.001400 0.001682 0.372834 -0.033846 -0.035590 4 C -0.028380 0.000743 0.001667 -0.031219 0.003595 -0.005811 5 H 0.005057 -0.000151 -0.000088 -0.000087 0.000012 -0.000002 6 H -0.000087 0.000012 -0.000002 0.005057 -0.000151 -0.000088 7 C 5.061440 0.364434 0.375153 0.327491 -0.029480 -0.032119 8 H 0.364434 0.587125 -0.037948 -0.029480 -0.009557 0.004234 9 H 0.375153 -0.037948 0.570702 -0.032119 0.004234 -0.011445 10 C 0.327491 -0.029480 -0.032119 5.061439 0.364434 0.375153 11 H -0.029480 -0.009557 0.004234 0.364434 0.587124 -0.037948 12 H -0.032119 0.004234 -0.011445 0.375153 -0.037948 0.570703 13 H 0.004713 -0.000143 -0.000094 -0.045653 -0.001299 -0.000720 14 H -0.045653 -0.001299 -0.000720 0.004713 -0.000143 -0.000094 15 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 16 C -0.012716 -0.005198 0.002097 -0.010342 0.001200 0.000186 17 C -0.010342 0.001200 0.000186 -0.012716 -0.005198 0.002097 18 H -0.003129 0.004548 0.000061 -0.000388 -0.000242 0.000014 19 H -0.000388 -0.000242 0.000014 -0.003129 0.004548 0.000061 20 C 0.000739 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 22 C 0.000133 -0.000019 0.000002 0.000739 0.000255 -0.000028 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 13 14 15 16 17 18 1 C 0.006670 -0.038226 0.003600 -0.003717 -0.029994 0.000291 2 C 0.000226 0.364716 -0.002034 0.100466 -0.018677 -0.009854 3 C 0.364716 0.000226 -0.002034 -0.018677 0.100466 0.000941 4 C -0.038226 0.006670 0.003600 -0.029993 -0.003718 0.000617 5 H -0.000121 -0.006576 -0.000308 0.000664 -0.000076 -0.000073 6 H -0.006576 -0.000121 -0.000308 -0.000076 0.000664 0.000007 7 C 0.004713 -0.045653 -0.000007 -0.012716 -0.010342 -0.003129 8 H -0.000143 -0.001299 0.000000 -0.005198 0.001200 0.004548 9 H -0.000094 -0.000720 0.000000 0.002097 0.000186 0.000061 10 C -0.045653 0.004713 -0.000007 -0.010342 -0.012716 -0.000388 11 H -0.001299 -0.000143 0.000000 0.001200 -0.005198 -0.000242 12 H -0.000720 -0.000094 0.000000 0.000186 0.002097 0.000014 13 H 0.559468 -0.000004 0.000071 0.001414 -0.013623 -0.000042 14 H -0.000004 0.559468 0.000071 -0.013623 0.001414 -0.000242 15 O 0.000071 0.000071 8.360846 -0.099415 -0.099414 0.002655 16 C 0.001414 -0.013623 -0.099415 5.396975 0.368575 0.356143 17 C -0.013623 0.001414 -0.099414 0.368575 5.396972 -0.030391 18 H -0.000042 -0.000242 0.002655 0.356143 -0.030391 0.527651 19 H -0.000242 -0.000042 0.002655 -0.030391 0.356143 -0.002600 20 C -0.000021 -0.000207 0.215465 0.325391 -0.030402 -0.026622 21 O 0.000000 0.002782 -0.065070 -0.074190 0.003665 0.000416 22 C -0.000207 -0.000021 0.215464 -0.030401 0.325392 0.003712 23 O 0.002783 0.000000 -0.065070 0.003665 -0.074190 -0.000034 19 20 21 22 23 1 C 0.000617 -0.002574 -0.002287 -0.000918 0.000145 2 C 0.000941 -0.005503 -0.002602 0.000233 0.000023 3 C -0.009854 0.000233 0.000023 -0.005503 -0.002602 4 C 0.000291 -0.000919 0.000145 -0.002574 -0.002287 5 H 0.000007 0.001555 0.000302 -0.000066 0.000002 6 H -0.000073 -0.000066 0.000002 0.001554 0.000302 7 C -0.000388 0.000739 0.000089 0.000133 0.000000 8 H -0.000242 0.000255 0.000004 -0.000019 0.000000 9 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 10 C -0.003129 0.000133 0.000000 0.000739 0.000089 11 H 0.004548 -0.000019 0.000000 0.000255 0.000004 12 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 13 H -0.000242 -0.000021 0.000000 -0.000207 0.002783 14 H -0.000042 -0.000207 0.002782 -0.000021 0.000000 15 O 0.002655 0.215465 -0.065070 0.215464 -0.065070 16 C -0.030391 0.325391 -0.074190 -0.030401 0.003665 17 C 0.356143 -0.030402 0.003665 0.325392 -0.074190 18 H -0.002600 -0.026622 0.000416 0.003712 -0.000034 19 H 0.527652 0.003712 -0.000034 -0.026622 0.000416 20 C 0.003712 4.305787 0.610131 -0.025504 0.000060 21 O -0.000034 0.610131 7.984686 0.000060 -0.000027 22 C -0.026622 -0.025504 0.000060 4.305784 0.610131 23 O 0.000416 0.000060 -0.000027 0.610131 7.984686 Mulliken charges: 1 1 C -0.113098 2 C -0.132267 3 C -0.132270 4 C -0.113098 5 H 0.163238 6 H 0.163238 7 C -0.286617 8 H 0.150332 9 H 0.168049 10 C -0.286617 11 H 0.150333 12 H 0.168049 13 H 0.166910 14 H 0.166910 15 O -0.470758 16 C -0.228038 17 C -0.228035 18 H 0.176561 19 H 0.176560 20 C 0.628401 21 O -0.458093 22 C 0.628402 23 O -0.458094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050140 2 C 0.034643 3 C 0.034640 4 C 0.050140 7 C 0.031765 10 C 0.031765 15 O -0.470758 16 C -0.051476 17 C -0.051474 20 C 0.628401 21 O -0.458093 22 C 0.628402 23 O -0.458094 APT charges: 1 1 C -0.096447 2 C 0.114526 3 C 0.114527 4 C -0.096444 5 H 0.048098 6 H 0.048098 7 C 0.074643 8 H -0.020100 9 H -0.024342 10 C 0.074645 11 H -0.020100 12 H -0.024343 13 H 0.003872 14 H 0.003873 15 O -0.751948 16 C -0.140764 17 C -0.140772 18 H 0.043561 19 H 0.043561 20 C 1.079524 21 O -0.706597 22 C 1.079530 23 O -0.706599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048349 2 C 0.118399 3 C 0.118399 4 C -0.048346 7 C 0.030201 10 C 0.030202 15 O -0.751948 16 C -0.097203 17 C -0.097211 20 C 1.079524 21 O -0.706597 22 C 1.079530 23 O -0.706599 Electronic spatial extent (au): = 1919.6656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9139 Y= 0.0000 Z= -1.5526 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1651 YY= -82.0842 ZZ= -69.1625 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6945 YY= -4.6136 ZZ= 8.3081 XY= 0.0000 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7907 YYY= -0.0003 ZZZ= 1.7479 XYY= -27.6180 XXY= 0.0001 XXZ= -9.5747 XZZ= 7.9247 YZZ= 0.0000 YYZ= -1.0097 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3227 YYYY= -846.9605 ZZZZ= -371.7376 XXXY= 0.0004 XXXZ= -3.5683 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 14.3894 ZZZY= 0.0002 XXYY= -393.3902 XXZZ= -282.7465 YYZZ= -183.2067 XXYZ= 0.0002 YYXZ= 1.2221 ZZXY= -0.0002 N-N= 8.133969296350D+02 E-N=-3.054165533152D+03 KE= 6.071007332427D+02 Exact polarizability: 116.715 0.000 120.942 -1.885 0.000 93.070 Approx polarizability: 182.077 0.000 232.721 -16.713 0.000 170.759 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 --- -446.7872 -2.7580 -0.0008 -0.0006 -0.0002 5.8397 Low frequencies --- 6.8978 57.9292 119.0294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2903456 24.0831827 7.2820529 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 -- -446.7871 57.9281 119.0292 Red. masses -- 7.5585 4.3202 6.1626 Frc consts -- 0.8890 0.0085 0.0514 IR Inten -- 1.4570 1.2536 0.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.05 0.15 0.06 -0.10 0.05 0.04 2 6 0.28 0.09 -0.24 0.05 0.02 0.14 -0.17 0.03 0.09 3 6 0.28 -0.09 -0.24 -0.05 0.02 -0.14 0.17 0.03 -0.09 4 6 0.01 -0.06 0.02 -0.05 0.15 -0.06 0.10 0.05 -0.04 5 1 -0.23 -0.01 0.12 0.09 0.26 0.10 -0.18 0.03 0.09 6 1 -0.23 0.01 0.12 -0.09 0.26 -0.10 0.18 0.03 -0.09 7 6 0.01 0.00 -0.01 -0.01 -0.11 0.13 -0.03 0.12 -0.03 8 1 -0.13 0.01 -0.02 -0.10 -0.28 0.19 0.08 0.15 -0.03 9 1 0.10 -0.02 0.17 0.02 -0.03 0.27 -0.10 0.15 -0.18 10 6 0.01 0.00 -0.01 0.01 -0.11 -0.13 0.03 0.12 0.03 11 1 -0.13 -0.01 -0.02 0.10 -0.28 -0.19 -0.08 0.15 0.03 12 1 0.10 0.02 0.17 -0.02 -0.03 -0.27 0.10 0.15 0.18 13 1 0.16 -0.07 -0.14 -0.12 0.03 -0.22 0.31 0.00 -0.15 14 1 0.16 0.07 -0.14 0.12 0.03 0.22 -0.31 0.00 0.15 15 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 17 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 18 1 0.13 0.07 -0.08 -0.07 0.10 -0.04 0.03 -0.20 0.07 19 1 0.13 -0.07 -0.08 0.07 0.10 0.04 -0.03 -0.20 -0.07 20 6 -0.04 -0.01 0.02 -0.01 -0.02 -0.09 0.10 -0.06 -0.03 21 8 0.01 0.00 -0.01 -0.01 -0.04 -0.20 0.29 0.00 -0.11 22 6 -0.04 0.01 0.02 0.01 -0.02 0.09 -0.10 -0.06 0.03 23 8 0.01 0.00 -0.01 0.01 -0.04 0.20 -0.29 0.00 0.11 4 5 6 A A A Frequencies -- 126.4091 164.6305 175.9968 Red. masses -- 6.9612 4.2338 15.0831 Frc consts -- 0.0655 0.0676 0.2753 IR Inten -- 4.0895 0.0427 2.3622 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 0.06 0.11 -0.03 0.06 0.00 -0.01 2 6 0.14 0.00 -0.06 0.21 0.12 -0.09 0.02 0.00 0.00 3 6 0.14 0.00 -0.06 -0.21 0.12 0.09 0.02 0.00 0.00 4 6 0.26 0.00 -0.09 -0.06 0.11 0.03 0.06 0.00 -0.01 5 1 0.36 0.00 -0.15 0.09 0.13 -0.03 0.08 0.00 -0.02 6 1 0.36 0.00 -0.15 -0.09 0.13 0.03 0.08 0.00 -0.02 7 6 0.04 0.00 0.07 0.14 0.03 -0.09 0.00 0.00 0.02 8 1 -0.07 0.00 0.06 0.28 0.17 -0.14 -0.02 0.00 0.02 9 1 0.09 0.00 0.17 0.19 -0.19 -0.20 0.01 0.00 0.04 10 6 0.04 0.00 0.07 -0.14 0.03 0.09 0.00 0.00 0.02 11 1 -0.07 0.00 0.06 -0.28 0.17 0.14 -0.02 0.00 0.02 12 1 0.09 0.00 0.17 -0.19 -0.19 0.20 0.01 0.00 0.04 13 1 0.15 -0.01 -0.08 -0.24 0.12 0.07 -0.01 0.01 0.01 14 1 0.15 0.01 -0.08 0.24 0.12 -0.07 -0.01 -0.01 0.01 15 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 16 6 0.03 0.00 -0.17 -0.04 -0.08 0.07 0.00 0.00 -0.03 17 6 0.03 0.00 -0.17 0.04 -0.08 -0.07 0.00 0.00 -0.03 18 1 0.06 -0.01 -0.17 0.01 -0.10 0.05 0.09 0.02 -0.09 19 1 0.06 0.01 -0.17 -0.01 -0.10 -0.05 0.09 -0.02 -0.09 20 6 -0.11 -0.01 0.01 0.03 -0.06 0.02 -0.08 0.02 0.06 21 8 -0.21 -0.02 0.15 0.05 -0.06 -0.03 0.26 0.08 -0.30 22 6 -0.11 0.01 0.01 -0.03 -0.06 -0.02 -0.08 -0.02 0.06 23 8 -0.21 0.02 0.15 -0.05 -0.06 0.03 0.26 -0.08 -0.30 7 8 9 A A A Frequencies -- 201.2549 240.5583 364.3041 Red. masses -- 2.1186 3.8743 3.2455 Frc consts -- 0.0506 0.1321 0.2538 IR Inten -- 1.1033 2.7518 0.1493 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.04 -0.07 0.00 0.14 0.17 0.00 -0.06 2 6 0.06 0.03 -0.09 0.08 -0.01 0.10 -0.10 -0.02 0.05 3 6 -0.06 0.03 0.09 0.08 0.01 0.10 -0.10 0.02 0.05 4 6 -0.06 -0.03 0.04 -0.07 0.00 0.14 0.17 0.00 -0.06 5 1 0.11 -0.05 -0.09 -0.20 0.00 0.23 0.36 -0.01 -0.19 6 1 -0.11 -0.05 0.09 -0.20 0.00 0.23 0.36 0.01 -0.19 7 6 -0.08 0.06 0.10 0.23 0.00 -0.08 0.03 0.00 -0.11 8 1 -0.39 -0.07 0.13 0.40 0.00 -0.07 0.23 0.00 -0.09 9 1 -0.01 0.22 0.42 0.15 0.01 -0.26 -0.05 -0.01 -0.30 10 6 0.08 0.06 -0.10 0.23 0.00 -0.08 0.03 0.00 -0.11 11 1 0.39 -0.07 -0.13 0.40 0.00 -0.07 0.23 0.00 -0.09 12 1 0.01 0.22 -0.42 0.15 -0.01 -0.26 -0.05 0.01 -0.30 13 1 -0.05 0.03 0.14 0.10 0.00 0.12 -0.17 0.03 0.08 14 1 0.05 0.03 -0.14 0.10 0.00 0.12 -0.17 -0.03 0.08 15 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.01 16 6 -0.03 -0.05 0.04 -0.03 0.01 -0.04 -0.09 0.01 0.15 17 6 0.03 -0.05 -0.04 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 18 1 0.01 -0.05 0.02 -0.08 -0.01 0.00 -0.11 0.00 0.17 19 1 -0.01 -0.05 -0.02 -0.08 0.01 0.00 -0.11 0.00 0.17 20 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.06 0.00 0.01 -0.10 -0.02 -0.06 -0.03 -0.02 -0.05 22 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 23 8 -0.06 0.00 -0.01 -0.10 0.02 -0.06 -0.03 0.02 -0.05 10 11 12 A A A Frequencies -- 408.5229 415.5522 537.5712 Red. masses -- 9.3506 6.2873 4.5630 Frc consts -- 0.9194 0.6397 0.7769 IR Inten -- 7.9792 1.1049 0.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 2 6 -0.05 0.00 0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.09 3 6 -0.05 0.00 0.06 0.02 -0.02 0.03 0.13 0.03 0.09 4 6 0.06 0.00 0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 5 1 0.10 -0.01 -0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 6 1 0.10 0.01 -0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 7 6 0.05 0.00 -0.06 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 8 1 0.20 0.00 -0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 9 1 -0.02 0.00 -0.22 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 10 6 0.05 0.00 -0.06 0.04 -0.08 0.02 0.15 -0.16 0.11 11 1 0.20 0.00 -0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 12 1 -0.02 0.00 -0.22 0.04 -0.07 0.03 0.21 -0.10 0.18 13 1 -0.12 0.02 0.11 0.04 -0.04 -0.04 -0.06 0.05 -0.08 14 1 -0.12 -0.02 0.11 -0.04 -0.04 0.04 0.06 0.05 0.08 15 8 -0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 16 6 -0.18 -0.02 -0.08 -0.25 -0.03 0.29 -0.02 0.02 -0.01 17 6 -0.18 0.02 -0.08 0.25 -0.03 -0.29 0.02 0.02 0.01 18 1 -0.26 0.01 -0.07 -0.20 -0.15 0.36 -0.04 0.04 -0.02 19 1 -0.26 -0.01 -0.07 0.20 -0.15 -0.36 0.04 0.04 0.02 20 6 -0.08 0.02 -0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 21 8 0.26 0.22 0.25 -0.03 0.06 -0.14 0.03 0.00 0.02 22 6 -0.08 -0.02 -0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 23 8 0.26 -0.22 0.25 0.03 0.06 0.14 -0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.3685 591.8942 600.1863 Red. masses -- 3.0675 5.9856 4.8067 Frc consts -- 0.5514 1.2355 1.0202 IR Inten -- 0.4230 0.1613 5.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 -0.03 0.10 0.03 0.21 -0.08 0.05 -0.03 2 6 -0.07 -0.05 0.10 -0.02 0.32 0.01 0.01 0.02 -0.05 3 6 0.07 -0.05 -0.10 -0.02 -0.32 0.01 -0.01 0.02 0.05 4 6 -0.23 -0.04 0.03 0.10 -0.03 0.21 0.08 0.05 0.03 5 1 0.49 0.04 -0.14 0.06 -0.21 0.07 -0.16 -0.01 -0.01 6 1 -0.49 0.04 0.14 0.06 0.21 0.07 0.16 -0.01 0.01 7 6 0.02 0.08 0.02 -0.16 0.06 -0.13 -0.03 -0.03 -0.01 8 1 0.21 0.09 0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 9 1 -0.06 0.06 -0.19 -0.13 -0.11 -0.21 0.02 0.00 0.11 10 6 -0.02 0.08 -0.02 -0.16 -0.06 -0.13 0.03 -0.03 0.01 11 1 -0.21 0.09 -0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 12 1 0.06 0.06 0.19 -0.13 0.11 -0.21 -0.02 0.00 -0.11 13 1 0.05 -0.04 0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 14 1 -0.05 -0.04 -0.02 -0.12 0.30 0.01 0.00 0.01 0.04 15 8 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 16 6 0.02 -0.04 0.06 0.05 -0.03 -0.05 0.20 -0.12 0.02 17 6 -0.02 -0.04 -0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 18 1 0.00 -0.15 0.16 0.11 0.04 -0.13 0.40 -0.33 0.10 19 1 0.00 -0.15 -0.16 0.11 -0.04 -0.13 -0.40 -0.33 -0.10 20 6 -0.01 0.03 0.05 0.05 -0.07 -0.05 0.15 0.11 0.08 21 8 -0.04 0.00 -0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.11 22 6 0.01 0.03 -0.05 0.05 0.07 -0.05 -0.15 0.11 -0.08 23 8 0.04 0.00 0.05 0.01 0.09 0.02 0.15 -0.06 0.11 16 17 18 A A A Frequencies -- 625.0085 717.8129 730.7128 Red. masses -- 9.4049 8.0199 4.0923 Frc consts -- 2.1646 2.4347 1.2874 IR Inten -- 3.6239 22.4864 17.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.04 0.00 0.00 2 6 0.02 0.13 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 -0.13 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.02 0.00 0.07 0.02 -0.03 -0.03 -0.04 0.00 0.00 5 1 0.06 -0.08 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.12 6 1 0.06 0.08 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.12 7 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 8 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 9 1 -0.02 -0.03 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 10 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 0.00 11 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 12 1 -0.02 0.03 -0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 13 1 0.11 -0.15 -0.09 -0.12 0.03 0.11 0.16 -0.03 -0.09 14 1 0.11 0.15 -0.09 0.12 0.03 -0.11 0.16 0.03 -0.09 15 8 0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 16 6 0.01 0.05 -0.06 0.14 0.35 0.14 -0.04 0.01 0.06 17 6 0.01 -0.05 -0.06 -0.14 0.35 -0.14 -0.04 -0.01 0.06 18 1 0.26 -0.23 0.04 -0.01 0.29 0.28 -0.43 -0.04 0.30 19 1 0.26 0.23 0.04 0.01 0.29 -0.28 -0.43 0.04 0.30 20 6 -0.04 0.33 0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 21 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 22 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.23 23 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 19 20 21 A A A Frequencies -- 746.6074 759.3820 812.3842 Red. masses -- 1.2807 8.4722 1.2245 Frc consts -- 0.4206 2.8785 0.4761 IR Inten -- 15.6900 1.8294 28.7269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.02 -0.02 -0.02 0.00 0.01 2 6 0.01 0.03 0.00 0.02 0.00 -0.02 0.01 -0.05 0.00 3 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 0.05 0.00 4 6 -0.06 0.01 0.02 0.00 0.02 0.02 -0.02 0.00 0.01 5 1 0.41 0.06 -0.23 -0.07 0.00 0.00 0.12 0.07 -0.02 6 1 0.41 -0.06 -0.23 0.07 0.00 0.00 0.12 -0.07 -0.02 7 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.03 0.04 8 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 0.28 0.21 -0.02 9 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 -0.11 -0.22 -0.29 10 6 0.00 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.04 11 1 0.03 0.01 0.00 0.06 -0.01 0.00 0.28 -0.21 -0.02 12 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 -0.11 0.22 -0.29 13 1 0.40 -0.10 -0.25 0.00 0.00 -0.01 0.09 0.04 -0.02 14 1 0.40 0.10 -0.25 0.00 0.00 0.01 0.09 -0.04 -0.02 15 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.02 0.00 0.13 -0.05 -0.21 -0.02 -0.02 0.00 17 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 -0.02 0.02 0.00 18 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 0.33 0.09 -0.27 19 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 0.33 -0.09 -0.27 20 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 0.02 0.01 -0.02 21 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 -0.01 0.00 0.00 22 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 0.02 -0.01 -0.02 23 8 0.02 0.01 -0.01 -0.08 0.06 0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.7279 846.9183 862.4562 Red. masses -- 2.7295 1.5552 1.3151 Frc consts -- 1.1313 0.6572 0.5763 IR Inten -- 1.1770 0.6466 21.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.07 -0.05 -0.04 0.09 -0.04 0.01 0.01 2 6 -0.05 0.11 -0.05 -0.02 0.07 0.02 -0.05 0.02 0.00 3 6 -0.05 -0.11 -0.05 0.02 0.07 -0.02 -0.05 -0.02 0.00 4 6 -0.03 -0.01 -0.07 0.05 -0.04 -0.09 -0.04 -0.01 0.01 5 1 -0.06 -0.04 -0.10 0.25 0.02 -0.05 0.28 0.03 -0.17 6 1 -0.06 0.04 -0.10 -0.25 0.02 0.05 0.28 -0.03 -0.17 7 6 0.08 0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 -0.01 8 1 0.31 0.40 0.07 0.11 -0.01 0.01 -0.13 -0.15 0.06 9 1 0.07 -0.09 -0.13 -0.14 -0.01 -0.16 0.07 0.24 0.19 10 6 0.08 -0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 -0.01 11 1 0.31 -0.40 0.07 -0.11 -0.01 -0.01 -0.13 0.15 0.06 12 1 0.07 0.09 -0.13 0.14 -0.01 0.16 0.07 -0.24 0.19 13 1 -0.27 -0.09 -0.12 -0.46 0.16 0.33 -0.14 -0.01 0.03 14 1 -0.27 0.09 -0.12 0.46 0.16 -0.33 -0.14 0.01 0.03 15 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.03 17 6 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 0.03 18 1 -0.11 -0.05 0.10 0.00 -0.04 0.00 0.35 0.13 -0.28 19 1 -0.11 0.05 0.10 0.00 -0.04 0.00 0.35 -0.13 -0.28 20 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8102 902.9727 916.0329 Red. masses -- 8.3519 3.6403 2.5490 Frc consts -- 3.9312 1.7488 1.2602 IR Inten -- 4.5384 137.1089 12.3636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 2 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 3 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 4 6 -0.02 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 5 1 0.16 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.20 0.21 6 1 0.16 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.20 -0.21 7 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 8 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 9 1 0.00 0.08 -0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 10 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 11 1 0.01 0.02 0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 12 1 0.00 -0.08 -0.01 -0.14 -0.10 -0.13 0.18 0.16 0.14 13 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 14 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 15 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 -0.31 -0.03 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 17 6 -0.31 0.03 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 18 1 -0.30 -0.14 -0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 19 1 -0.30 0.14 -0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 20 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 21 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.00 -0.06 -0.01 22 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 23 8 0.07 0.08 0.03 -0.01 -0.09 0.00 0.00 -0.06 0.01 28 29 30 A A A Frequencies -- 939.3816 983.4990 988.0246 Red. masses -- 1.4653 1.7813 1.2816 Frc consts -- 0.7618 1.0152 0.7371 IR Inten -- 0.2407 5.7426 4.1749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.13 0.04 -0.02 -0.05 0.03 0.00 2 6 0.03 -0.08 0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 3 6 -0.03 -0.08 -0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 4 6 0.01 0.03 0.00 0.13 0.04 0.02 -0.05 -0.03 0.00 5 1 -0.04 0.09 0.06 0.51 0.12 -0.37 0.27 0.11 -0.16 6 1 0.04 0.09 -0.06 -0.51 0.12 0.37 0.27 -0.11 -0.16 7 6 -0.02 0.03 -0.05 0.07 0.04 0.02 -0.02 -0.04 0.00 8 1 -0.20 0.12 -0.10 -0.05 0.04 0.01 0.01 0.01 -0.02 9 1 -0.01 0.11 0.04 0.09 0.07 0.08 0.04 -0.17 0.01 10 6 0.02 0.03 0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 11 1 0.20 0.12 0.10 0.05 0.04 -0.01 0.01 -0.01 -0.02 12 1 0.01 0.11 -0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 13 1 -0.24 -0.05 0.01 -0.05 -0.08 -0.04 -0.35 0.07 0.41 14 1 0.24 -0.05 -0.01 0.05 -0.08 0.04 -0.35 -0.07 0.41 15 8 0.00 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 16 6 0.06 0.01 -0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 17 6 -0.06 0.01 0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 18 1 -0.38 -0.19 0.38 0.10 0.06 -0.09 -0.04 -0.17 0.14 19 1 0.38 -0.19 -0.38 -0.10 0.06 0.09 -0.04 0.17 0.14 20 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1023.5152 1029.1604 1052.4099 Red. masses -- 1.6834 2.6692 1.8156 Frc consts -- 1.0390 1.6657 1.1848 IR Inten -- 1.5290 2.4270 7.5010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 2 6 -0.04 -0.08 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 3 6 0.04 -0.08 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 4 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 5 1 -0.37 -0.05 0.06 0.23 -0.06 0.04 0.02 0.01 -0.07 6 1 0.37 -0.05 -0.06 0.23 0.06 0.04 -0.02 0.01 0.07 7 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 8 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 9 1 -0.02 0.03 -0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 10 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 11 1 -0.16 0.02 -0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 12 1 0.02 0.03 0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 13 1 -0.44 0.01 0.27 -0.24 0.17 -0.24 0.21 -0.07 -0.16 14 1 0.44 0.01 -0.26 -0.24 -0.17 -0.24 -0.21 -0.07 0.16 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 17 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 18 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.11 19 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.11 20 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1064.0091 1083.9796 1114.8530 Red. masses -- 1.2504 2.4689 1.7470 Frc consts -- 0.8341 1.7092 1.2793 IR Inten -- 6.5352 35.3456 0.7719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.10 -0.05 2 6 0.04 0.00 -0.01 0.03 0.00 -0.02 0.04 0.01 0.06 3 6 0.04 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.01 0.06 4 6 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 -0.10 -0.05 5 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 0.03 0.44 0.15 6 1 0.05 0.02 -0.03 0.01 0.01 0.01 0.03 -0.44 0.15 7 6 -0.01 0.01 -0.01 -0.03 0.00 0.03 -0.04 0.11 -0.03 8 1 -0.03 0.06 -0.03 0.10 0.04 0.03 -0.11 0.16 -0.05 9 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 -0.10 0.26 -0.06 10 6 -0.01 -0.01 -0.01 0.03 0.00 -0.03 -0.04 -0.11 -0.03 11 1 -0.03 -0.06 -0.03 -0.10 0.04 -0.03 -0.11 -0.16 -0.05 12 1 0.03 0.08 0.01 0.07 -0.02 0.08 -0.10 -0.26 -0.06 13 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 0.26 -0.03 0.24 14 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 0.26 0.03 0.24 15 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 17 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 18 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 0.02 -0.01 19 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 -0.02 -0.01 20 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 22 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1186.7490 1192.1671 1236.1979 Red. masses -- 1.1891 1.0423 1.1253 Frc consts -- 0.9867 0.8728 1.0132 IR Inten -- 1.0540 2.1202 19.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.01 0.02 0.01 -0.01 -0.02 0.00 2 6 -0.03 -0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 -0.03 3 6 0.03 -0.04 0.06 0.00 0.00 -0.02 0.04 0.01 -0.03 4 6 -0.01 0.04 -0.03 0.01 -0.02 0.01 -0.01 0.02 0.00 5 1 0.07 0.36 0.21 0.08 0.41 0.23 -0.02 -0.18 -0.10 6 1 -0.07 0.36 -0.21 0.08 -0.41 0.23 -0.02 0.18 -0.10 7 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.04 8 1 0.03 -0.05 0.03 0.15 -0.27 0.12 0.18 -0.23 0.14 9 1 0.04 -0.11 0.01 -0.03 0.00 -0.03 -0.29 0.43 -0.24 10 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.04 11 1 -0.03 -0.05 -0.03 0.15 0.27 0.12 0.18 0.23 0.14 12 1 -0.04 -0.11 -0.01 -0.03 0.00 -0.03 -0.29 -0.43 -0.24 13 1 0.28 -0.05 0.46 -0.25 0.02 -0.32 -0.02 0.03 0.12 14 1 -0.28 -0.05 -0.46 -0.25 -0.02 -0.32 -0.02 -0.03 0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 18 1 -0.03 -0.01 0.03 -0.06 0.02 0.01 -0.08 0.04 0.00 19 1 0.03 -0.01 -0.03 -0.06 -0.02 0.01 -0.08 -0.04 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.4706 1291.4531 1319.5476 Red. masses -- 7.5329 1.0903 1.9987 Frc consts -- 7.1188 1.0714 2.0504 IR Inten -- 253.6759 1.4113 3.5441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 2 6 -0.01 -0.01 -0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 3 6 -0.01 0.01 -0.03 -0.02 0.00 0.02 0.07 0.02 0.08 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 5 1 -0.02 -0.09 -0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 6 1 -0.02 0.09 -0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 7 6 0.00 -0.01 0.02 0.04 -0.01 -0.04 -0.07 0.13 -0.04 8 1 0.03 -0.03 0.03 0.10 -0.42 0.12 0.24 -0.42 0.20 9 1 -0.11 0.18 -0.09 -0.18 0.49 -0.13 0.16 -0.28 0.13 10 6 0.00 0.01 0.02 -0.04 -0.01 0.04 -0.07 -0.13 -0.04 11 1 0.03 0.03 0.03 -0.10 -0.42 -0.12 0.24 0.42 0.20 12 1 -0.11 -0.18 -0.09 0.18 0.49 0.13 0.16 0.28 0.13 13 1 0.03 0.01 0.08 0.04 -0.01 0.02 0.04 0.01 -0.03 14 1 0.03 -0.01 0.08 -0.04 -0.01 -0.02 0.04 -0.01 -0.03 15 8 0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.14 -0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 17 6 0.14 0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 18 1 0.20 -0.24 0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 19 1 0.20 0.24 0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 20 6 -0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 8 0.03 0.08 0.03 0.00 0.00 0.00 0.01 -0.01 0.01 22 6 -0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 23 8 0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1341.0235 1371.9360 1407.5402 Red. masses -- 1.8360 1.3183 1.5876 Frc consts -- 1.9453 1.4619 1.8532 IR Inten -- 0.5635 0.4544 2.6648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 -0.06 -0.01 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 3 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 4 6 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.06 0.01 5 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 6 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 7 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 8 1 0.03 -0.08 0.02 0.20 -0.36 0.15 -0.12 0.24 -0.06 9 1 -0.02 0.01 -0.01 0.14 -0.29 0.11 -0.08 0.19 -0.09 10 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 11 1 -0.03 -0.08 -0.02 -0.20 -0.36 -0.15 0.12 0.24 0.06 12 1 0.02 0.01 0.01 -0.14 -0.29 -0.11 0.08 0.19 0.09 13 1 0.02 0.00 0.00 -0.19 -0.01 -0.27 -0.18 0.05 -0.31 14 1 -0.02 0.00 0.00 0.19 -0.01 0.27 0.18 0.05 0.31 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 17 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 18 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 19 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 20 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6862 1482.9914 1514.0255 Red. masses -- 3.0538 1.9514 1.1095 Frc consts -- 3.7137 2.5286 1.4985 IR Inten -- 26.4595 3.3923 3.3723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 2 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 5 1 -0.01 0.10 0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 6 1 -0.01 -0.10 0.07 -0.08 0.21 -0.23 0.01 -0.07 0.02 7 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 8 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 9 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 -0.07 -0.24 -0.42 10 6 0.00 0.07 0.00 -0.01 0.04 -0.02 -0.03 0.04 -0.03 11 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 12 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 13 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 14 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 17 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 18 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 19 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 20 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1533.3256 1557.5452 1589.4250 Red. masses -- 1.2993 2.8299 3.3911 Frc consts -- 1.7999 4.0449 5.0475 IR Inten -- 7.5743 3.5054 9.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.02 0.02 0.22 0.08 0.08 0.11 0.20 2 6 0.00 0.02 0.02 -0.03 -0.08 -0.06 -0.09 -0.08 -0.19 3 6 0.00 -0.02 0.02 -0.03 0.08 -0.06 0.09 -0.08 0.19 4 6 0.00 0.07 -0.02 0.02 -0.22 0.08 -0.08 0.11 -0.20 5 1 0.02 0.07 0.07 -0.03 -0.22 -0.20 0.00 -0.44 -0.11 6 1 0.02 -0.07 0.07 -0.03 0.22 -0.20 0.00 -0.44 0.11 7 6 -0.04 -0.04 -0.03 -0.03 0.01 -0.02 0.02 0.00 0.02 8 1 0.42 0.23 -0.08 0.40 0.06 0.01 0.25 0.02 0.04 9 1 0.06 0.25 0.41 0.10 0.09 0.34 0.04 0.08 0.15 10 6 -0.04 0.04 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 -0.02 11 1 0.42 -0.23 -0.08 0.40 -0.06 0.01 -0.25 0.02 -0.04 12 1 0.06 -0.25 0.41 0.10 -0.09 0.34 -0.04 0.08 -0.15 13 1 -0.01 -0.02 0.03 -0.01 0.09 -0.08 -0.17 -0.09 -0.23 14 1 -0.01 0.02 0.03 -0.01 -0.09 -0.08 0.17 -0.09 0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 0.12 -0.01 0.01 0.00 0.00 17 6 0.00 0.05 0.00 0.00 -0.12 -0.01 -0.01 0.00 0.00 18 1 -0.04 0.02 -0.04 0.04 -0.03 0.11 -0.03 0.00 0.02 19 1 -0.04 -0.02 -0.04 0.04 0.03 0.11 0.03 0.00 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.4724 1912.9824 3033.7282 Red. masses -- 12.7572 12.5303 1.0699 Frc consts -- 25.8212 27.0167 5.8017 IR Inten -- 570.1101 271.3774 17.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 8 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.19 9 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 11 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.19 12 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 -0.25 13 1 0.04 0.00 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 14 1 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 16 6 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 18 1 -0.05 0.11 -0.04 0.06 -0.12 0.03 0.00 0.00 0.00 19 1 0.05 0.11 0.04 0.06 0.12 0.03 0.00 0.00 0.00 20 6 -0.25 0.50 -0.15 0.23 -0.53 0.13 0.00 0.00 0.00 21 8 0.14 -0.34 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 22 6 0.25 0.50 0.15 0.23 0.53 0.13 0.00 0.00 0.00 23 8 -0.14 -0.34 -0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3049.6963 3074.4533 3093.6791 Red. masses -- 1.0662 1.0950 1.0980 Frc consts -- 5.8426 6.0982 6.1916 IR Inten -- 35.9744 8.8841 30.7429 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 8 1 -0.03 0.09 0.26 -0.05 0.24 0.63 -0.05 0.23 0.61 9 1 0.57 0.20 -0.24 -0.17 -0.07 0.06 -0.23 -0.09 0.09 10 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 11 1 -0.03 -0.09 0.26 0.05 0.24 -0.63 -0.05 -0.23 0.61 12 1 0.57 -0.20 -0.24 0.17 -0.07 -0.06 -0.23 0.09 0.09 13 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 6 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 -- 3184.7931 3189.0966 3200.0622 Red. masses -- 1.0861 1.0886 1.0923 Frc consts -- 6.4904 6.5233 6.5904 IR Inten -- 1.7074 1.0195 10.1617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 4 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 5 1 0.21 -0.23 0.33 -0.12 0.14 -0.20 -0.25 0.27 -0.40 6 1 -0.21 -0.23 -0.33 -0.12 -0.14 -0.20 0.25 0.27 0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.06 0.44 -0.03 14 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.06 0.44 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 19 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 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 6 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 -- 3211.5675 3249.8719 3264.2702 Red. masses -- 1.0972 1.0894 1.0990 Frc consts -- 6.6675 6.7793 6.8994 IR Inten -- 5.6800 0.8551 0.6210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.26 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 14 1 0.04 -0.26 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.26 0.42 0.51 0.25 0.42 0.50 19 1 0.00 0.00 0.00 -0.26 0.42 -0.51 0.25 -0.42 0.50 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 6 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 1474.408572128.385032790.15908 X 0.99985 0.00000 0.01722 Y 0.00000 1.00000 0.00000 Z -0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22404 0.84794 0.64682 1 imaginary frequencies ignored. Zero-point vibrational energy 475710.7 (Joules/Mol) 113.69759 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.35 171.26 181.87 236.87 253.22 (Kelvin) 289.56 346.11 524.15 587.77 597.89 773.44 794.73 851.60 863.53 899.25 1032.77 1051.33 1074.20 1092.58 1168.84 1206.74 1218.53 1240.88 1285.99 1299.17 1317.97 1351.56 1415.03 1421.55 1472.61 1480.73 1514.18 1530.87 1559.60 1604.02 1707.46 1715.26 1778.61 1822.17 1858.11 1898.53 1929.43 1973.91 2025.13 2067.07 2133.69 2178.34 2206.11 2240.96 2286.83 2666.73 2752.35 4364.85 4387.83 4423.45 4451.11 4582.20 4588.39 4604.17 4620.72 4675.84 4696.55 Zero-point correction= 0.181189 (Hartree/Particle) Thermal correction to Energy= 0.191560 Thermal correction to Enthalpy= 0.192505 Thermal correction to Gibbs Free Energy= 0.144960 Sum of electronic and zero-point Energies= -612.502207 Sum of electronic and thermal Energies= -612.491835 Sum of electronic and thermal Enthalpies= -612.490891 Sum of electronic and thermal Free Energies= -612.538436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.206 40.834 100.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.549 Vibrational 118.428 34.872 28.079 Vibration 1 0.596 1.974 4.527 Vibration 2 0.609 1.933 3.116 Vibration 3 0.611 1.927 3.000 Vibration 4 0.623 1.886 2.496 Vibration 5 0.628 1.872 2.370 Vibration 6 0.638 1.838 2.122 Vibration 7 0.658 1.778 1.799 Vibration 8 0.738 1.546 1.104 Vibration 9 0.773 1.452 0.932 Vibration 10 0.779 1.436 0.907 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.949 1.049 0.464 Vibration 14 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.210504D-66 -66.676739 -153.528865 Total V=0 0.461396D+17 16.664074 38.370448 Vib (Bot) 0.212790D-80 -80.672049 -185.754258 Vib (Bot) 1 0.356566D+01 0.552140 1.271349 Vib (Bot) 2 0.171725D+01 0.234835 0.540727 Vib (Bot) 3 0.161418D+01 0.207951 0.478824 Vib (Bot) 4 0.122622D+01 0.088570 0.203940 Vib (Bot) 5 0.114278D+01 0.057962 0.133462 Vib (Bot) 6 0.990284D+00 -0.004240 -0.009764 Vib (Bot) 7 0.814900D+00 -0.088896 -0.204690 Vib (Bot) 8 0.501678D+00 -0.299575 -0.689797 Vib (Bot) 9 0.433556D+00 -0.362955 -0.835735 Vib (Bot) 10 0.423977D+00 -0.372658 -0.858077 Vib (Bot) 11 0.295400D+00 -0.529589 -1.219424 Vib (Bot) 12 0.283462D+00 -0.547505 -1.260677 Vib (Bot) 13 0.254375D+00 -0.594525 -1.368945 Vib (Bot) 14 0.248741D+00 -0.604252 -1.391342 Vib (V=0) 0.466405D+03 2.668763 6.145055 Vib (V=0) 1 0.410054D+01 0.612841 1.411120 Vib (V=0) 2 0.228856D+01 0.359563 0.827925 Vib (V=0) 3 0.218984D+01 0.340413 0.783829 Vib (V=0) 4 0.182425D+01 0.261083 0.601166 Vib (V=0) 5 0.174737D+01 0.242386 0.558114 Vib (V=0) 6 0.160935D+01 0.206651 0.475832 Vib (V=0) 7 0.145607D+01 0.163181 0.375738 Vib (V=0) 8 0.120829D+01 0.082173 0.189210 Vib (V=0) 9 0.116179D+01 0.065129 0.149965 Vib (V=0) 10 0.115556D+01 0.062792 0.144583 Vib (V=0) 11 0.108074D+01 0.033722 0.077648 Vib (V=0) 12 0.107476D+01 0.031312 0.072099 Vib (V=0) 13 0.106099D+01 0.025710 0.059200 Vib (V=0) 14 0.105846D+01 0.024673 0.056811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105924D+07 6.024995 13.873063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000844 -0.000000197 0.000001977 2 6 -0.000001252 -0.000000126 -0.000002082 3 6 -0.000002745 0.000000141 -0.000002561 4 6 0.000000230 -0.000000897 0.000002612 5 1 -0.000000044 0.000000039 0.000001036 6 1 0.000000701 0.000000033 0.000001254 7 6 0.000000703 -0.000000672 0.000000945 8 1 -0.000000470 -0.000000161 -0.000000805 9 1 -0.000001178 -0.000000525 -0.000000026 10 6 0.000000018 0.000000146 0.000000657 11 1 -0.000000557 -0.000000273 -0.000000661 12 1 -0.000001110 -0.000000260 -0.000000033 13 1 -0.000000270 0.000000119 -0.000000097 14 1 -0.000000523 -0.000000355 -0.000000048 15 8 0.000001060 0.000000238 0.000000341 16 6 0.000000613 -0.000000079 0.000000132 17 6 -0.000000467 0.000001636 -0.000001273 18 1 0.000000236 -0.000000151 -0.000000893 19 1 0.000000794 -0.000000102 -0.000000281 20 6 0.000001610 -0.000000528 -0.000000437 21 8 0.000001195 0.000000714 0.000000076 22 6 0.000001090 0.000000937 0.000000152 23 8 0.000001209 0.000000321 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002745 RMS 0.000000928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001212 RMS 0.000000322 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02300 0.00110 0.00295 0.00709 0.01019 Eigenvalues --- 0.01312 0.01385 0.01498 0.01717 0.01721 Eigenvalues --- 0.01974 0.02246 0.02566 0.02612 0.02988 Eigenvalues --- 0.03483 0.03726 0.04018 0.04155 0.04288 Eigenvalues --- 0.04401 0.04640 0.04772 0.05164 0.05966 Eigenvalues --- 0.06269 0.07069 0.07371 0.08034 0.08395 Eigenvalues --- 0.09276 0.10473 0.11699 0.11805 0.11985 Eigenvalues --- 0.13720 0.14348 0.17660 0.18663 0.23165 Eigenvalues --- 0.24197 0.25387 0.25663 0.27027 0.28168 Eigenvalues --- 0.29140 0.32538 0.32866 0.33623 0.33768 Eigenvalues --- 0.33976 0.34169 0.35900 0.35933 0.36072 Eigenvalues --- 0.36184 0.37302 0.37383 0.40938 0.42206 Eigenvalues --- 0.44072 0.90838 0.91750 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D73 D1 1 -0.55683 -0.55682 0.14747 -0.14747 -0.14074 D29 D13 D35 D4 D30 1 0.14074 0.13374 -0.13374 -0.12846 0.12846 Angle between quadratic step and forces= 62.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00000 0.00000 0.00000 0.00000 2.62909 R2 2.65189 0.00000 0.00000 -0.00001 -0.00001 2.65188 R3 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R4 2.86278 0.00000 0.00000 0.00000 0.00000 2.86278 R5 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R6 4.28777 0.00000 0.00000 -0.00003 -0.00003 4.28775 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62909 R8 2.86278 0.00000 0.00000 0.00000 0.00000 2.86278 R9 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R10 4.28777 0.00000 0.00000 -0.00003 -0.00003 4.28775 R11 2.05348 0.00000 0.00000 0.00000 0.00000 2.05348 R12 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R13 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R14 2.94427 0.00000 0.00000 0.00000 0.00000 2.94427 R15 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 R16 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R17 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R18 2.64572 0.00000 0.00000 0.00000 0.00000 2.64572 R19 2.63409 0.00000 0.00000 0.00001 0.00001 2.63410 R20 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R21 2.79578 0.00000 0.00000 0.00000 0.00000 2.79577 R22 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R23 2.79577 0.00000 0.00000 0.00000 0.00000 2.79577 R24 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 R25 2.27096 0.00000 0.00000 0.00000 0.00000 2.27096 A1 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A2 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A3 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A4 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A5 2.07626 0.00000 0.00000 -0.00001 -0.00001 2.07625 A6 1.72719 0.00000 0.00000 0.00000 0.00000 1.72719 A7 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A8 1.64628 0.00000 0.00000 -0.00001 -0.00001 1.64627 A9 1.72146 0.00000 0.00000 0.00001 0.00001 1.72147 A10 2.08755 0.00000 0.00000 0.00001 0.00001 2.08756 A11 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 A12 1.72720 0.00000 0.00000 -0.00001 -0.00001 1.72719 A13 2.03561 0.00000 0.00000 0.00000 0.00000 2.03561 A14 1.64628 0.00000 0.00000 -0.00001 -0.00001 1.64627 A15 1.72146 0.00000 0.00000 0.00001 0.00001 1.72147 A16 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A17 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A18 2.09613 0.00000 0.00000 0.00000 0.00000 2.09613 A19 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A20 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A21 1.96838 0.00000 0.00000 0.00000 0.00000 1.96838 A22 1.84440 0.00000 0.00000 0.00000 0.00000 1.84440 A23 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A24 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A25 1.96838 0.00000 0.00000 0.00000 0.00000 1.96838 A26 1.92914 0.00000 0.00000 0.00000 0.00000 1.92913 A27 1.86746 0.00000 0.00000 0.00000 0.00000 1.86746 A28 1.94078 0.00000 0.00000 0.00000 0.00000 1.94078 A29 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A30 1.84440 0.00000 0.00000 0.00000 0.00000 1.84440 A31 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A32 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A33 1.56649 0.00000 0.00000 0.00001 0.00001 1.56650 A34 1.70744 0.00000 0.00000 0.00000 0.00000 1.70744 A35 2.21096 0.00000 0.00000 0.00000 0.00000 2.21096 A36 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A37 2.09499 0.00000 0.00000 -0.00001 -0.00001 2.09498 A38 1.86992 0.00000 0.00000 0.00000 0.00000 1.86992 A39 1.56648 0.00000 0.00000 0.00002 0.00002 1.56650 A40 1.70742 0.00000 0.00000 0.00002 0.00002 1.70744 A41 2.21097 0.00000 0.00000 -0.00001 -0.00001 2.21096 A42 1.87622 0.00000 0.00000 0.00000 0.00000 1.87621 A43 2.09499 0.00000 0.00000 0.00000 0.00000 2.09498 A44 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A45 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A46 2.28244 0.00000 0.00000 0.00000 0.00000 2.28245 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A48 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A49 2.28245 0.00000 0.00000 0.00000 0.00000 2.28245 D1 -0.61743 0.00000 0.00000 0.00001 0.00001 -0.61743 D2 2.96650 0.00000 0.00000 0.00001 0.00001 2.96651 D3 1.13172 0.00000 0.00000 0.00000 0.00000 1.13172 D4 2.77748 0.00000 0.00000 0.00000 0.00000 2.77748 D5 0.07823 0.00000 0.00000 0.00000 0.00000 0.07823 D6 -1.75655 0.00000 0.00000 -0.00001 -0.00001 -1.75656 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.88910 0.00000 0.00000 0.00000 0.00000 -2.88910 D9 2.88909 0.00000 0.00000 0.00001 0.00001 2.88910 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.76924 0.00000 0.00000 0.00000 0.00000 2.76923 D12 -1.51391 0.00000 0.00000 0.00000 0.00000 -1.51391 D13 0.58453 0.00000 0.00000 0.00000 0.00000 0.58453 D14 -0.80468 0.00000 0.00000 -0.00001 -0.00001 -0.80469 D15 1.19536 0.00000 0.00000 0.00000 0.00000 1.19535 D16 -2.98939 0.00000 0.00000 -0.00001 -0.00001 -2.98939 D17 0.97392 0.00000 0.00000 0.00000 0.00000 0.97392 D18 2.97396 0.00000 0.00000 0.00000 0.00000 2.97396 D19 -1.21079 0.00000 0.00000 0.00000 0.00000 -1.21079 D20 -0.98342 0.00000 0.00000 0.00001 0.00001 -0.98341 D21 3.05542 0.00000 0.00000 0.00001 0.00001 3.05543 D22 0.95567 0.00000 0.00000 0.00001 0.00001 0.95568 D23 1.12666 0.00000 0.00000 0.00002 0.00002 1.12668 D24 -1.11768 0.00000 0.00000 0.00002 0.00002 -1.11766 D25 3.06575 0.00000 0.00000 0.00002 0.00002 3.06577 D26 -3.10077 0.00000 0.00000 0.00001 0.00001 -3.10076 D27 0.93807 0.00000 0.00000 0.00001 0.00001 0.93808 D28 -1.16169 0.00000 0.00000 0.00002 0.00002 -1.16167 D29 0.61745 0.00000 0.00000 -0.00003 -0.00003 0.61743 D30 -2.77746 0.00000 0.00000 -0.00002 -0.00002 -2.77748 D31 -2.96650 0.00000 0.00000 -0.00001 -0.00001 -2.96651 D32 -0.07823 0.00000 0.00000 -0.00001 -0.00001 -0.07823 D33 -1.13171 0.00000 0.00000 -0.00001 -0.00001 -1.13172 D34 1.75656 0.00000 0.00000 0.00000 0.00000 1.75656 D35 -0.58455 0.00000 0.00000 0.00003 0.00003 -0.58453 D36 -2.76926 0.00000 0.00000 0.00003 0.00003 -2.76923 D37 1.51388 0.00000 0.00000 0.00003 0.00003 1.51391 D38 2.98938 0.00000 0.00000 0.00002 0.00002 2.98939 D39 0.80467 0.00000 0.00000 0.00002 0.00002 0.80469 D40 -1.19537 0.00000 0.00000 0.00002 0.00002 -1.19535 D41 1.21078 0.00000 0.00000 0.00001 0.00001 1.21079 D42 -0.97393 0.00000 0.00000 0.00001 0.00001 -0.97392 D43 -2.97398 0.00000 0.00000 0.00001 0.00001 -2.97396 D44 0.98339 0.00000 0.00000 0.00002 0.00002 0.98341 D45 -3.05545 0.00000 0.00000 0.00001 0.00001 -3.05543 D46 -0.95570 0.00000 0.00000 0.00001 0.00001 -0.95568 D47 -1.12669 0.00000 0.00000 0.00001 0.00001 -1.12668 D48 1.11766 0.00000 0.00000 0.00001 0.00001 1.11766 D49 -3.06577 0.00000 0.00000 0.00001 0.00001 -3.06577 D50 3.10074 0.00000 0.00000 0.00001 0.00001 3.10076 D51 -0.93809 0.00000 0.00000 0.00001 0.00001 -0.93808 D52 1.16166 0.00000 0.00000 0.00001 0.00001 1.16167 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.17838 0.00000 0.00000 -0.00002 -0.00002 2.17836 D55 -2.07504 0.00000 0.00000 -0.00002 -0.00002 -2.07505 D56 -2.17835 0.00000 0.00000 -0.00001 -0.00001 -2.17836 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.02979 0.00000 0.00000 -0.00002 -0.00002 2.02977 D59 2.07507 0.00000 0.00000 -0.00001 -0.00001 2.07505 D60 -2.02975 0.00000 0.00000 -0.00002 -0.00002 -2.02977 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -0.15953 0.00000 0.00000 -0.00001 -0.00001 -0.15954 D63 2.98969 0.00000 0.00000 -0.00001 -0.00001 2.98968 D64 0.15953 0.00000 0.00000 0.00001 0.00001 0.15954 D65 -2.98968 0.00000 0.00000 0.00001 0.00001 -2.98968 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -1.79675 0.00000 0.00000 -0.00003 -0.00003 -1.79679 D68 1.82006 0.00000 0.00000 0.00000 0.00000 1.82006 D69 1.79679 0.00000 0.00000 0.00000 0.00000 1.79679 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 -2.66635 0.00000 0.00000 0.00002 0.00002 -2.66634 D72 -1.82004 0.00000 0.00000 -0.00002 -0.00002 -1.82006 D73 2.66638 0.00000 0.00000 -0.00004 -0.00004 2.66634 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -1.83743 0.00000 0.00000 0.00000 0.00000 -1.83742 D76 1.29561 0.00000 0.00000 0.00000 0.00000 1.29561 D77 0.09654 0.00000 0.00000 0.00000 0.00000 0.09654 D78 -3.05361 0.00000 0.00000 0.00001 0.00001 -3.05361 D79 2.80042 0.00000 0.00000 -0.00001 -0.00001 2.80041 D80 -0.34973 0.00000 0.00000 -0.00001 -0.00001 -0.34974 D81 1.83742 0.00000 0.00000 0.00000 0.00000 1.83742 D82 -1.29561 0.00000 0.00000 0.00000 0.00000 -1.29561 D83 -0.09654 0.00000 0.00000 -0.00001 -0.00001 -0.09654 D84 3.05361 0.00000 0.00000 0.00000 0.00000 3.05361 D85 -2.80045 0.00000 0.00000 0.00003 0.00003 -2.80041 D86 0.34970 0.00000 0.00000 0.00004 0.00004 0.34974 Item Value Threshold Converged? 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A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 1 hours 7 minutes 15.7 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 13:34:39 2014.