Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87478/Gau-30225.inp" -scrdir="/home/scan-user-1/run/87478/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30226. 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 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6460839.cx1b/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.38425 -0.79504 0.40857 C 0.14198 -0.79504 0.40857 C -0.72852 1.61309 0.40857 C -1.90199 0.6372 0.40935 H -1.75754 -1.34174 -0.49463 H -1.75757 -1.34272 1.31116 H -2.53969 0.81942 -0.49293 H -2.5381 0.81901 1.31285 H -1.10961 2.66735 0.4086 H 0.52306 -1.84929 0.40857 C 0.12341 1.36935 1.65122 H -0.49055 1.56011 2.56809 C 0.6406 -0.0631 1.65155 H 0.28928 -0.60193 2.56818 O -0.81765 0.00883 -3.58115 C -0.05434 -0.92175 -2.80828 O 0.179 -2.06713 -3.1824 C -0.9257 1.2602 -2.89677 O -1.53389 2.22206 -3.35637 C 0.38221 -0.24838 -1.51155 H 1.44641 -0.18154 -1.42259 C -0.18206 1.16459 -1.56886 H 0.60696 1.88652 -1.5346 Add virtual bond connecting atoms C20 and C2 Dist= 3.80D+00. Add virtual bond connecting atoms C22 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(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.0108 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.2273 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.2273 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.525 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5226 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.07 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(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.8732 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.0686 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 96.8615 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 109.8744 calculate D2E/DX2 analytically ! ! A11 A(10,2,20) 102.4189 calculate D2E/DX2 analytically ! ! A12 A(13,2,20) 127.4645 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.8742 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.0651 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 93.6693 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 109.8724 calculate D2E/DX2 analytically ! ! A17 A(9,3,22) 106.8184 calculate D2E/DX2 analytically ! ! A18 A(11,3,22) 125.9665 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 109.4747 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 109.8738 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 110.2576 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 109.8743 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 109.4742 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 110.2562 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 122.9494 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 108.9629 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 128.0877 calculate D2E/DX2 analytically ! ! A35 A(15,18,19) 122.9494 calculate D2E/DX2 analytically ! ! A36 A(15,18,22) 108.9629 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 128.0877 calculate D2E/DX2 analytically ! ! A38 A(2,20,16) 131.1274 calculate D2E/DX2 analytically ! ! A39 A(2,20,21) 93.2339 calculate D2E/DX2 analytically ! ! A40 A(2,20,22) 104.1201 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 112.5198 calculate D2E/DX2 analytically ! ! A42 A(16,20,22) 105.7644 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 108.2856 calculate D2E/DX2 analytically ! ! A44 A(3,22,18) 132.8184 calculate D2E/DX2 analytically ! ! A45 A(3,22,20) 105.0224 calculate D2E/DX2 analytically ! ! A46 A(3,22,23) 91.011 calculate D2E/DX2 analytically ! ! A47 A(18,22,20) 105.7643 calculate D2E/DX2 analytically ! ! A48 A(18,22,23) 110.1925 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 110.5878 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -74.1396 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 47.0776 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 58.7508 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -61.7415 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 164.6425 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -59.5342 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 61.6849 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 179.9743 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -58.8066 calculate D2E/DX2 analytically ! ! D23 D(20,2,13,11) 55.563 calculate D2E/DX2 analytically ! ! D24 D(20,2,13,14) 176.782 calculate D2E/DX2 analytically ! ! D25 D(1,2,20,16) -60.7997 calculate D2E/DX2 analytically ! ! D26 D(1,2,20,21) 175.2401 calculate D2E/DX2 analytically ! ! D27 D(1,2,20,22) 65.4693 calculate D2E/DX2 analytically ! ! D28 D(10,2,20,16) 51.3541 calculate D2E/DX2 analytically ! ! D29 D(10,2,20,21) -72.6061 calculate D2E/DX2 analytically ! ! D30 D(10,2,20,22) 177.6231 calculate D2E/DX2 analytically ! ! D31 D(13,2,20,16) 178.7504 calculate D2E/DX2 analytically ! ! D32 D(13,2,20,21) 54.7902 calculate D2E/DX2 analytically ! ! D33 D(13,2,20,22) -54.9806 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) 179.24 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 61.6755 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,1) 70.612 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,7) -50.6066 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,8) -168.1711 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -61.737 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 59.4837 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,12) 58.7523 calculate D2E/DX2 analytically ! ! D46 D(9,3,11,13) 179.973 calculate D2E/DX2 analytically ! ! D47 D(22,3,11,12) -171.2758 calculate D2E/DX2 analytically ! ! D48 D(22,3,11,13) -50.0551 calculate D2E/DX2 analytically ! ! D49 D(4,3,22,18) 58.9188 calculate D2E/DX2 analytically ! ! D50 D(4,3,22,20) -70.291 calculate D2E/DX2 analytically ! ! D51 D(4,3,22,23) 178.0627 calculate D2E/DX2 analytically ! ! D52 D(9,3,22,18) -53.1216 calculate D2E/DX2 analytically ! ! D53 D(9,3,22,20) 177.6686 calculate D2E/DX2 analytically ! ! D54 D(9,3,22,23) 66.0222 calculate D2E/DX2 analytically ! ! D55 D(11,3,22,18) 175.7232 calculate D2E/DX2 analytically ! ! D56 D(11,3,22,20) 46.5134 calculate D2E/DX2 analytically ! ! D57 D(11,3,22,23) -65.133 calculate D2E/DX2 analytically ! ! D58 D(3,11,13,2) 0.0447 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,14) -120.7038 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,2) 120.7943 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,14) 0.0458 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,17) -179.999 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D64 D(16,15,18,19) 179.999 calculate D2E/DX2 analytically ! ! D65 D(16,15,18,22) 0.0 calculate D2E/DX2 analytically ! ! D66 D(15,16,20,2) 125.6642 calculate D2E/DX2 analytically ! ! D67 D(15,16,20,21) -118.0327 calculate D2E/DX2 analytically ! ! D68 D(15,16,20,22) 0.0 calculate D2E/DX2 analytically ! ! D69 D(17,16,20,2) -54.3368 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) 61.9662 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 179.9989 calculate D2E/DX2 analytically ! ! D72 D(15,18,22,3) -128.9582 calculate D2E/DX2 analytically ! ! D73 D(15,18,22,20) 0.0 calculate D2E/DX2 analytically ! ! D74 D(15,18,22,23) 119.547 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,3) 51.0428 calculate D2E/DX2 analytically ! ! D76 D(19,18,22,20) -179.9989 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,23) -60.452 calculate D2E/DX2 analytically ! ! D78 D(2,20,22,3) 2.9299 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,18) -140.873 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,23) 99.8406 calculate D2E/DX2 analytically ! ! D81 D(16,20,22,3) 143.8029 calculate D2E/DX2 analytically ! ! D82 D(16,20,22,18) 0.0 calculate D2E/DX2 analytically ! ! D83 D(16,20,22,23) -119.2864 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,3) -95.372 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,18) 120.8251 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 1.5388 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384250 -0.795040 0.408571 2 6 0 0.141983 -0.795040 0.408571 3 6 0 -0.728523 1.613091 0.408571 4 6 0 -1.901988 0.637202 0.409352 5 1 0 -1.757542 -1.341737 -0.494632 6 1 0 -1.757574 -1.342724 1.311158 7 1 0 -2.539695 0.819424 -0.492932 8 1 0 -2.538099 0.819011 1.312849 9 1 0 -1.109611 2.667346 0.408603 10 1 0 0.523059 -1.849291 0.408573 11 6 0 0.123408 1.369347 1.651219 12 1 0 -0.490554 1.560107 2.568089 13 6 0 0.640599 -0.063095 1.651546 14 1 0 0.289276 -0.601933 2.568183 15 8 0 -0.817654 0.008831 -3.581151 16 6 0 -0.054340 -0.921749 -2.808277 17 8 0 0.178998 -2.067127 -3.182403 18 6 0 -0.925701 1.260196 -2.896774 19 8 0 -1.533892 2.222062 -3.356368 20 6 0 0.382214 -0.248383 -1.511551 21 1 0 1.446412 -0.181540 -1.422590 22 6 0 -0.182058 1.164594 -1.568858 23 1 0 0.606963 1.886516 -1.534600 --------------------------------------------------------------------- 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 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 H 3.473261 3.681658 1.121018 2.179300 4.160336 10 H 2.179283 1.121010 3.681650 3.473255 2.504901 11 C 2.915781 2.495815 1.526228 2.486061 3.936067 12 H 3.317970 3.257351 2.173236 2.739351 4.405249 13 C 2.486110 1.526220 2.495813 2.915169 3.462959 14 H 2.738960 2.173226 3.256712 3.316270 3.757341 15 O 4.109150 4.181506 4.301101 4.182671 3.497716 16 C 3.483221 3.225323 4.150669 4.024583 2.903488 17 O 4.117893 3.809812 5.221369 4.954251 3.391238 18 C 3.919129 4.035995 3.329973 3.503103 3.637623 19 O 4.827014 5.107468 3.897978 4.102185 4.576048 20 C 2.665726 2.010824 2.895805 3.113150 2.609234 21 H 3.426686 2.330465 3.362171 3.903605 3.531641 22 C 3.032434 2.802748 2.100000 2.673877 3.149255 23 H 3.864141 3.344079 2.373646 3.410948 4.134493 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.161144 2.504540 2.504911 0.000000 10 H 2.504507 4.161155 4.160317 4.802668 0.000000 11 C 3.317991 3.462935 2.738792 2.179273 3.473258 12 H 3.407586 3.757318 2.513422 2.504514 4.161119 13 C 2.739443 3.935975 3.316165 3.473248 2.179287 14 H 2.513658 4.403834 3.404261 4.160391 2.504890 15 O 5.161863 3.627613 5.250481 4.803236 4.600872 16 C 4.477496 3.817001 5.116931 4.933915 3.397330 17 O 4.946429 4.791318 5.993305 6.080384 3.613992 18 C 5.017360 2.928774 4.529393 3.597140 4.763732 19 O 5.877374 3.343396 4.977808 3.814879 5.914536 20 C 3.707285 3.273430 4.200570 3.796578 2.503921 21 H 4.368896 4.213697 4.935591 4.242956 2.643318 22 C 4.130785 2.614423 3.738260 2.651221 3.673000 23 H 4.910943 3.482127 4.374808 2.707832 4.211795 11 12 13 14 15 11 C 0.000000 12 H 1.119817 0.000000 13 C 1.522950 2.180446 0.000000 14 H 2.180431 2.298380 1.119820 0.000000 15 O 5.487649 6.350323 5.432568 6.277948 0.000000 16 C 5.016754 5.937610 4.594589 5.396914 1.430371 17 O 5.930965 6.831785 5.253216 5.935334 2.337074 18 C 4.668703 5.490358 4.989150 5.899954 1.430371 19 O 5.343191 6.051936 5.918577 6.811695 2.337074 20 C 3.561901 4.547067 3.179037 4.096079 2.406052 21 H 3.688345 4.765573 3.180200 4.176357 3.133947 22 C 3.241008 4.167245 3.543302 4.523039 2.406053 23 H 3.263545 4.259476 3.735457 4.808963 3.121475 16 17 18 19 20 16 C 0.000000 17 O 1.227317 0.000000 18 C 2.351167 3.517531 0.000000 19 O 3.517531 4.621839 1.227317 0.000000 20 C 1.524960 2.478079 2.430082 3.630139 0.000000 21 H 2.172625 2.873799 3.143048 4.289407 1.070000 22 C 2.430082 3.630139 1.524961 2.478081 1.522560 23 H 3.153717 4.304614 2.144028 2.831023 2.146820 21 22 23 21 H 0.000000 22 C 2.117873 0.000000 23 H 2.234744 1.070000 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 1.348785 -0.708131 1.293831 2 6 0 1.415584 -1.280847 -0.119294 3 6 0 1.548809 1.274766 -0.208560 4 6 0 1.428799 0.811788 1.240795 5 1 0 0.393506 -1.029276 1.782000 6 1 0 2.192914 -1.119746 1.903759 7 1 0 0.514722 1.264504 1.702858 8 1 0 2.314233 1.173955 1.822895 9 1 0 1.607166 2.393582 -0.247647 10 1 0 1.357260 -2.399656 -0.080194 11 6 0 2.807060 0.667837 -0.823224 12 1 0 3.707426 1.029314 -0.264060 13 6 0 2.728112 -0.852118 -0.769532 14 1 0 3.587834 -1.264497 -0.182320 15 8 0 -2.545005 0.021208 0.202236 16 6 0 -1.807630 -1.164900 -0.106610 17 8 0 -2.251723 -2.294061 0.078012 18 6 0 -1.778722 1.186067 -0.116944 19 8 0 -2.194897 2.327384 0.057698 20 6 0 -0.448422 -0.769769 -0.673996 21 1 0 -0.308439 -1.111650 -1.678198 22 6 0 -0.429701 0.752661 -0.680688 23 1 0 -0.309668 1.123093 -1.677319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873682 0.6711422 0.5184408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.0199306317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.150901095261 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0033 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.72D-04 Max=7.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.62D-05 Max=2.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=7.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.68D-07 Max=2.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.35D-08 Max=5.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.25D-09 Max=8.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.51459 -1.43998 -1.43176 -1.37363 -1.21118 Alpha occ. eigenvalues -- -1.14496 -1.14118 -0.97419 -0.87247 -0.84501 Alpha occ. eigenvalues -- -0.83282 -0.79140 -0.67634 -0.66772 -0.64798 Alpha occ. eigenvalues -- -0.63396 -0.63037 -0.59645 -0.58287 -0.56980 Alpha occ. eigenvalues -- -0.55739 -0.53546 -0.52080 -0.51280 -0.49579 Alpha occ. eigenvalues -- -0.48007 -0.46964 -0.46105 -0.45981 -0.42864 Alpha occ. eigenvalues -- -0.42688 -0.41332 -0.36246 -0.35657 Alpha virt. eigenvalues -- -0.04693 -0.02826 -0.01144 0.03425 0.04452 Alpha virt. eigenvalues -- 0.05189 0.09978 0.10389 0.11122 0.11439 Alpha virt. eigenvalues -- 0.11490 0.12198 0.12404 0.12890 0.13121 Alpha virt. eigenvalues -- 0.13718 0.14023 0.14144 0.14852 0.15038 Alpha virt. eigenvalues -- 0.15366 0.15691 0.16092 0.16377 0.16682 Alpha virt. eigenvalues -- 0.19092 0.21721 0.22297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021455 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010674 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170678 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890297 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.888708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915884 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.885581 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890569 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841953 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155817 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842582 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.250100 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.663642 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.251823 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.667949 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.253822 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.195981 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870900 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.209068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873423 Mulliken charges: 1 1 C -0.168424 2 C -0.021455 3 C -0.010674 4 C -0.170678 5 H 0.109703 6 H 0.085475 7 H 0.111292 8 H 0.084116 9 H 0.114419 10 H 0.109431 11 C -0.166144 12 H 0.158047 13 C -0.155817 14 H 0.157418 15 O -0.250100 16 C 0.336358 17 O -0.251823 18 C 0.332051 19 O -0.253822 20 C -0.195981 21 H 0.129100 22 C -0.209068 23 H 0.126577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026754 2 C 0.087976 3 C 0.103745 4 C 0.024730 11 C -0.008097 13 C 0.001601 15 O -0.250100 16 C 0.336358 17 O -0.251823 18 C 0.332051 19 O -0.253822 20 C -0.066881 22 C -0.082492 APT charges: 1 1 C -0.168424 2 C -0.021455 3 C -0.010674 4 C -0.170678 5 H 0.109703 6 H 0.085475 7 H 0.111292 8 H 0.084116 9 H 0.114419 10 H 0.109431 11 C -0.166144 12 H 0.158047 13 C -0.155817 14 H 0.157418 15 O -0.250100 16 C 0.336358 17 O -0.251823 18 C 0.332051 19 O -0.253822 20 C -0.195981 21 H 0.129100 22 C -0.209068 23 H 0.126577 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026754 2 C 0.087976 3 C 0.103745 4 C 0.024730 11 C -0.008097 13 C 0.001601 15 O -0.250100 16 C 0.336358 17 O -0.251823 18 C 0.332051 19 O -0.253822 20 C -0.066881 22 C -0.082492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7752 Y= 0.0103 Z= 0.4679 Tot= 5.7942 N-N= 4.530199306317D+02 E-N=-8.092505659482D+02 KE=-4.636874594852D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.298 2.481 114.115 -4.068 -1.027 41.085 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 0.008032568 0.010049040 0.000283627 2 6 0.004877049 -0.019902183 -0.025699436 3 6 -0.009617392 0.006530364 -0.015634990 4 6 0.013122478 -0.001569699 -0.000391640 5 1 0.000960903 -0.000620613 0.000098042 6 1 -0.000150533 -0.000630072 0.000846342 7 1 0.000293202 0.001211127 0.000110572 8 1 -0.000669370 0.000399373 0.001035330 9 1 0.011037087 -0.005654913 -0.014175205 10 1 0.003469587 0.009016450 -0.008870633 11 6 -0.008260914 -0.164453134 -0.046165448 12 1 0.028427669 0.023431490 -0.002232346 13 6 -0.111251610 0.121578618 -0.045663808 14 1 0.036894062 0.000242447 -0.002240337 15 8 0.010435005 0.003904190 0.014278926 16 6 -0.010785468 0.007773345 0.036101959 17 8 -0.013107293 0.028803153 -0.008600213 18 6 -0.005035380 -0.010986560 0.038310129 19 8 0.010261079 -0.030016003 -0.006771117 20 6 -0.021028621 0.030382401 0.047118501 21 1 0.030048834 -0.008502191 -0.000358075 22 6 0.005635283 -0.024984844 0.037608405 23 1 0.016411772 0.023998215 0.001011414 ------------------------------------------------------------------- Cartesian Forces: Max 0.164453134 RMS 0.033313570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117364132 RMS 0.018047654 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 --- -0.02385 -0.00783 0.00281 0.00412 0.00461 Eigenvalues --- 0.00857 0.01016 0.01154 0.01690 0.02074 Eigenvalues --- 0.02314 0.02551 0.02839 0.03038 0.03086 Eigenvalues --- 0.03250 0.03550 0.03658 0.03775 0.03897 Eigenvalues --- 0.03953 0.04389 0.04524 0.04766 0.05151 Eigenvalues --- 0.05406 0.05549 0.06023 0.06637 0.07186 Eigenvalues --- 0.07361 0.07697 0.09276 0.09432 0.11554 Eigenvalues --- 0.12801 0.14118 0.15077 0.17381 0.20331 Eigenvalues --- 0.25208 0.25375 0.26445 0.28181 0.28921 Eigenvalues --- 0.29089 0.31569 0.32016 0.32166 0.32263 Eigenvalues --- 0.32327 0.32534 0.33662 0.33999 0.35485 Eigenvalues --- 0.37446 0.38068 0.40503 0.40840 0.45887 Eigenvalues --- 0.49270 1.10371 1.11126 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A39 D80 1 0.68384 0.53853 0.14115 -0.12766 -0.12681 A46 A9 A15 D85 D67 1 -0.11631 -0.10854 -0.08776 0.08313 -0.07957 RFO step: Lambda0=8.478325716D-02 Lambda=-1.37737226D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03033843 RMS(Int)= 0.00271577 Iteration 2 RMS(Cart)= 0.00428214 RMS(Int)= 0.00039208 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00039207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01065 0.00000 -0.01799 -0.01756 2.86660 R2 2.87795 -0.00458 0.00000 0.00390 0.00390 2.88186 R3 2.11616 -0.00010 0.00000 0.00019 0.00019 2.11634 R4 2.11615 0.00104 0.00000 0.00260 0.00260 2.11875 R5 2.11840 -0.00730 0.00000 -0.01219 -0.01219 2.10621 R6 2.88414 -0.04516 0.00000 -0.04249 -0.04244 2.84170 R7 3.79991 -0.07713 0.00000 0.23450 0.23420 4.03411 R8 2.88416 -0.01114 0.00000 -0.00667 -0.00709 2.87707 R9 2.11842 -0.00907 0.00000 -0.00577 -0.00577 2.11265 R10 2.88415 -0.04515 0.00000 -0.02827 -0.02811 2.85605 R11 3.96842 -0.07645 0.00000 -0.00619 -0.00604 3.96238 R12 2.11615 -0.00006 0.00000 -0.00005 -0.00005 2.11610 R13 2.11615 0.00128 0.00000 0.00128 0.00128 2.11744 R14 2.11615 -0.01342 0.00000 -0.00543 -0.00543 2.11071 R15 2.87796 -0.11736 0.00000 -0.08624 -0.08594 2.79202 R16 2.11615 -0.01353 0.00000 -0.00534 -0.00534 2.11082 R17 2.70301 -0.03082 0.00000 -0.00632 -0.00630 2.69671 R18 2.70301 -0.03029 0.00000 -0.01373 -0.01374 2.68927 R19 2.31929 -0.02675 0.00000 -0.00435 -0.00435 2.31494 R20 2.88176 -0.03260 0.00000 -0.02995 -0.02992 2.85184 R21 2.31929 -0.02607 0.00000 -0.00416 -0.00416 2.31513 R22 2.88176 -0.03288 0.00000 -0.01467 -0.01470 2.86706 R23 2.02201 0.02933 0.00000 0.00820 0.00820 2.03021 R24 2.87722 -0.03912 0.00000 -0.03565 -0.03596 2.84126 R25 2.02201 0.02833 0.00000 0.01513 0.01513 2.03714 A1 1.91767 -0.00725 0.00000 0.00377 0.00417 1.92184 A2 1.91065 0.00141 0.00000 0.00475 0.00460 1.91525 A3 1.91068 0.00216 0.00000 -0.00657 -0.00666 1.90403 A4 1.92433 0.00278 0.00000 -0.00158 -0.00170 1.92263 A5 1.92432 0.00225 0.00000 0.00031 0.00018 1.92450 A6 1.87569 -0.00116 0.00000 -0.00081 -0.00074 1.87496 A7 1.91765 -0.00011 0.00000 0.02877 0.02685 1.94450 A8 1.90361 -0.00461 0.00000 0.02229 0.02076 1.92436 A9 1.69055 0.02083 0.00000 -0.03380 -0.03370 1.65685 A10 1.91767 0.01697 0.00000 0.04980 0.04843 1.96610 A11 1.78755 -0.00013 0.00000 -0.03013 -0.02922 1.75833 A12 2.22468 -0.03110 0.00000 -0.03736 -0.03743 2.18724 A13 1.91767 -0.00016 0.00000 0.01032 0.01056 1.92822 A14 1.90355 -0.00534 0.00000 -0.00011 -0.00066 1.90289 A15 1.63484 0.02058 0.00000 0.00754 0.00764 1.64248 A16 1.91763 0.01908 0.00000 0.01759 0.01734 1.93498 A17 1.86433 -0.00262 0.00000 -0.02608 -0.02635 1.83798 A18 2.19853 -0.03019 0.00000 -0.00758 -0.00707 2.19146 A19 1.91766 -0.00671 0.00000 0.00058 0.00009 1.91775 A20 1.92433 0.00266 0.00000 0.00184 0.00203 1.92636 A21 1.92433 0.00211 0.00000 -0.00224 -0.00215 1.92217 A22 1.91069 0.00115 0.00000 0.00018 0.00036 1.91105 A23 1.91065 0.00206 0.00000 -0.00009 0.00003 1.91068 A24 1.87568 -0.00110 0.00000 -0.00029 -0.00036 1.87532 A25 1.91069 0.01063 0.00000 0.01587 0.01483 1.92552 A26 1.91766 0.01867 0.00000 0.02963 0.02979 1.94745 A27 1.92436 -0.00034 0.00000 0.01315 0.01212 1.93647 A28 1.91767 0.01754 0.00000 0.01374 0.01407 1.93174 A29 1.91069 0.01054 0.00000 0.01683 0.01640 1.92709 A30 1.92433 0.00002 0.00000 0.01630 0.01556 1.93989 A31 1.92938 -0.00362 0.00000 -0.00555 -0.00563 1.92375 A32 2.14587 -0.02301 0.00000 -0.02362 -0.02362 2.12225 A33 1.90176 0.00227 0.00000 -0.00357 -0.00359 1.89817 A34 2.23555 0.02074 0.00000 0.02719 0.02719 2.26275 A35 2.14587 -0.02271 0.00000 -0.02030 -0.02026 2.12561 A36 1.90176 0.00094 0.00000 0.00092 0.00083 1.90259 A37 2.23555 0.02177 0.00000 0.01938 0.01943 2.25498 A38 2.28861 -0.01089 0.00000 0.01264 0.01288 2.30149 A39 1.62724 0.00368 0.00000 -0.05683 -0.05625 1.57099 A40 1.81724 0.00543 0.00000 -0.02663 -0.02695 1.79029 A41 1.96384 0.00321 0.00000 0.03391 0.03325 1.99709 A42 1.84594 -0.00082 0.00000 0.01121 0.01128 1.85722 A43 1.88994 0.00127 0.00000 0.02612 0.02458 1.91452 A44 2.31812 -0.00896 0.00000 -0.02361 -0.02351 2.29461 A45 1.83299 0.00199 0.00000 0.02512 0.02505 1.85804 A46 1.58844 0.00243 0.00000 -0.01946 -0.01971 1.56873 A47 1.84594 0.00122 0.00000 -0.00301 -0.00291 1.84303 A48 1.92322 0.00418 0.00000 0.01348 0.01316 1.93638 A49 1.93012 0.00005 0.00000 0.01164 0.01178 1.94190 D1 3.14105 0.00323 0.00000 0.05118 0.05149 -3.09065 D2 1.03806 -0.01467 0.00000 -0.04152 -0.04198 0.99608 D3 -1.29398 0.01161 0.00000 0.01111 0.01117 -1.28281 D4 -1.02650 0.00298 0.00000 0.05463 0.05500 -0.97150 D5 -3.12949 -0.01491 0.00000 -0.03806 -0.03847 3.11523 D6 0.82166 0.01136 0.00000 0.01456 0.01468 0.83634 D7 1.02539 0.00365 0.00000 0.05259 0.05288 1.07828 D8 -1.07759 -0.01424 0.00000 -0.04010 -0.04058 -1.11817 D9 2.87355 0.01204 0.00000 0.01252 0.01257 2.88612 D10 0.00091 0.00007 0.00000 0.01617 0.01608 0.01699 D11 2.10837 -0.00112 0.00000 0.01794 0.01788 2.12626 D12 -2.10649 0.00049 0.00000 0.01734 0.01736 -2.08913 D13 -2.10650 0.00121 0.00000 0.00884 0.00874 -2.09775 D14 0.00096 0.00002 0.00000 0.01062 0.01055 0.01152 D15 2.06928 0.00163 0.00000 0.01001 0.01003 2.07931 D16 2.10836 -0.00047 0.00000 0.01063 0.01060 2.11896 D17 -2.06737 -0.00166 0.00000 0.01240 0.01240 -2.05496 D18 0.00095 -0.00006 0.00000 0.01180 0.01188 0.01284 D19 -1.03907 -0.00027 0.00000 0.03082 0.03135 -1.00772 D20 1.07660 0.01757 0.00000 0.07039 0.07117 1.14777 D21 3.14114 -0.00769 0.00000 -0.04896 -0.04987 3.09127 D22 -1.02637 0.01016 0.00000 -0.00939 -0.01005 -1.03642 D23 0.96976 0.00250 0.00000 -0.02379 -0.02358 0.94618 D24 3.08543 0.02034 0.00000 0.01579 0.01624 3.10167 D25 -1.06115 0.00439 0.00000 0.01772 0.01822 -1.04293 D26 3.05852 0.00276 0.00000 0.02120 0.02207 3.08059 D27 1.14265 -0.00044 0.00000 0.01432 0.01456 1.15721 D28 0.89630 0.01022 0.00000 0.03154 0.03147 0.92777 D29 -1.26722 0.00860 0.00000 0.03501 0.03532 -1.23190 D30 3.10011 0.00540 0.00000 0.02814 0.02780 3.12791 D31 3.11978 0.00915 0.00000 0.04121 0.04096 -3.12245 D32 0.95627 0.00753 0.00000 0.04468 0.04480 1.00107 D33 -0.95959 0.00433 0.00000 0.03781 0.03729 -0.92230 D34 3.14108 -0.00498 0.00000 0.00036 0.00046 3.14154 D35 1.02541 -0.00475 0.00000 -0.00240 -0.00234 1.02307 D36 -1.02647 -0.00530 0.00000 -0.00210 -0.00212 -1.02860 D37 -1.03919 0.01502 0.00000 0.02823 0.02811 -1.01108 D38 3.12833 0.01525 0.00000 0.02547 0.02531 -3.12955 D39 1.07644 0.01470 0.00000 0.02576 0.02552 1.10196 D40 1.23241 -0.01046 0.00000 0.02349 0.02380 1.25621 D41 -0.88325 -0.01024 0.00000 0.02073 0.02100 -0.86225 D42 -2.93514 -0.01078 0.00000 0.02102 0.02121 -2.91393 D43 -1.07751 -0.01732 0.00000 -0.06010 -0.06033 -1.13785 D44 1.03819 0.00084 0.00000 -0.01498 -0.01498 1.02321 D45 1.02542 -0.00913 0.00000 -0.03670 -0.03680 0.98863 D46 3.14112 0.00902 0.00000 0.00843 0.00856 -3.13351 D47 -2.98933 -0.02219 0.00000 -0.06571 -0.06589 -3.05522 D48 -0.87363 -0.00403 0.00000 -0.02058 -0.02054 -0.89416 D49 1.02833 -0.00522 0.00000 0.01388 0.01392 1.04225 D50 -1.22681 -0.00029 0.00000 0.00966 0.00989 -1.21692 D51 3.10778 -0.00131 0.00000 0.00012 0.00056 3.10834 D52 -0.92715 -0.01179 0.00000 0.00526 0.00521 -0.92194 D53 3.10090 -0.00686 0.00000 0.00104 0.00117 3.10208 D54 1.15230 -0.00788 0.00000 -0.00850 -0.00815 1.14415 D55 3.06695 -0.00806 0.00000 0.01679 0.01638 3.08332 D56 0.81181 -0.00313 0.00000 0.01256 0.01234 0.82416 D57 -1.13679 -0.00415 0.00000 0.00303 0.00302 -1.13377 D58 0.00078 -0.00057 0.00000 -0.01187 -0.01152 -0.01074 D59 -2.10668 -0.02500 0.00000 -0.05208 -0.05216 -2.15883 D60 2.10826 0.02446 0.00000 0.03538 0.03585 2.14411 D61 0.00080 0.00003 0.00000 -0.00483 -0.00478 -0.00398 D62 -3.14157 -0.00158 0.00000 -0.01205 -0.01198 3.12963 D63 0.00000 -0.00274 0.00000 -0.00598 -0.00609 -0.00609 D64 3.14157 0.00179 0.00000 0.00551 0.00565 -3.13596 D65 0.00000 0.00300 0.00000 0.00723 0.00728 0.00728 D66 2.19325 -0.00133 0.00000 -0.01492 -0.01505 2.17821 D67 -2.06006 -0.00139 0.00000 -0.05460 -0.05466 -2.11472 D68 0.00000 0.00138 0.00000 0.00230 0.00245 0.00245 D69 -0.94836 -0.00258 0.00000 -0.00845 -0.00854 -0.95689 D70 1.08151 -0.00263 0.00000 -0.04812 -0.04815 1.03337 D71 3.14157 0.00013 0.00000 0.00878 0.00896 -3.13265 D72 -2.25075 0.00272 0.00000 -0.01917 -0.01914 -2.26988 D73 0.00000 -0.00202 0.00000 -0.00552 -0.00550 -0.00550 D74 2.08649 0.00097 0.00000 0.01378 0.01401 2.10050 D75 0.89087 0.00401 0.00000 -0.01733 -0.01735 0.87352 D76 -3.14157 -0.00073 0.00000 -0.00368 -0.00371 3.13790 D77 -1.05509 0.00226 0.00000 0.01562 0.01580 -1.03929 D78 0.05114 0.00153 0.00000 -0.01533 -0.01534 0.03580 D79 -2.45870 0.01081 0.00000 -0.00246 -0.00262 -2.46132 D80 1.74255 0.00508 0.00000 -0.02301 -0.02307 1.71948 D81 2.50983 -0.00889 0.00000 -0.01096 -0.01092 2.49892 D82 0.00000 0.00038 0.00000 0.00191 0.00180 0.00180 D83 -2.08194 -0.00535 0.00000 -0.01864 -0.01865 -2.10059 D84 -1.66456 -0.00490 0.00000 0.04891 0.04941 -1.61515 D85 2.10880 0.00437 0.00000 0.06177 0.06213 2.17093 D86 0.02686 -0.00136 0.00000 0.04123 0.04168 0.06853 Item Value Threshold Converged? Maximum Force 0.117364 0.000450 NO RMS Force 0.018048 0.000300 NO Maximum Displacement 0.154068 0.001800 NO RMS Displacement 0.032941 0.001200 NO Predicted change in Energy=-1.608075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385981 -0.813749 0.434312 2 6 0 0.130157 -0.821515 0.483047 3 6 0 -0.730329 1.592778 0.397819 4 6 0 -1.902159 0.620792 0.397975 5 1 0 -1.738174 -1.373652 -0.469397 6 1 0 -1.784640 -1.347190 1.336300 7 1 0 -2.526106 0.787524 -0.516807 8 1 0 -2.552156 0.819463 1.288793 9 1 0 -1.097693 2.648328 0.371230 10 1 0 0.532758 -1.860505 0.457419 11 6 0 0.113615 1.347314 1.627330 12 1 0 -0.465220 1.592714 2.550524 13 6 0 0.616860 -0.041070 1.672723 14 1 0 0.315365 -0.548179 2.621206 15 8 0 -0.821205 0.049893 -3.597563 16 6 0 -0.057230 -0.893826 -2.847782 17 8 0 0.150038 -2.027191 -3.263933 18 6 0 -0.923416 1.277348 -2.884737 19 8 0 -1.541226 2.235102 -3.334093 20 6 0 0.382273 -0.246546 -1.557305 21 1 0 1.446879 -0.213865 -1.416763 22 6 0 -0.169767 1.151873 -1.573969 23 1 0 0.618786 1.884226 -1.511183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516941 0.000000 3 C 2.494511 2.564472 0.000000 4 C 1.525014 2.493552 1.522479 0.000000 5 H 1.119920 2.168563 3.250773 2.181063 0.000000 6 H 1.121193 2.161209 3.261247 2.183397 1.806489 7 H 2.183709 3.262583 2.170205 1.119792 2.300818 8 H 2.181166 3.246050 2.170461 1.120501 2.926355 9 H 3.474632 3.682381 1.117966 2.181463 4.158509 10 H 2.185816 1.114560 3.677514 3.476952 2.500629 11 C 2.888299 2.452239 1.511354 2.470322 3.902440 12 H 3.334249 3.233796 2.168968 2.764578 4.420369 13 C 2.478320 1.503763 2.471793 2.899742 3.451180 14 H 2.783453 2.163501 3.258930 3.350621 3.801349 15 O 4.161834 4.279699 4.283904 4.178363 3.557069 16 C 3.541769 3.336879 4.143693 4.028991 2.951698 17 O 4.184353 3.936230 5.223758 4.963154 3.435388 18 C 3.950029 4.105754 3.303325 3.487865 3.677703 19 O 4.849790 5.167880 3.872635 4.082230 4.611765 20 C 2.723046 2.134758 2.905772 3.129541 2.636325 21 H 3.436777 2.390036 3.361087 3.899485 3.519542 22 C 3.062032 2.866275 2.096802 2.678021 3.171476 23 H 3.883697 3.396579 2.355704 3.405336 4.153835 6 7 8 9 10 6 H 0.000000 7 H 2.922461 0.000000 8 H 2.299070 1.806070 0.000000 9 H 4.167424 2.508300 2.510404 0.000000 10 H 2.531059 4.161469 4.170145 4.795350 0.000000 11 C 3.308840 3.446565 2.738534 2.176624 3.440127 12 H 3.443580 3.782076 2.558356 2.502731 4.159540 13 C 2.754330 3.919036 3.306143 3.444770 2.189608 14 H 2.588324 4.439052 3.445061 4.156535 2.539967 15 O 5.217572 3.597478 5.240697 4.751803 4.682491 16 C 4.549289 3.788896 5.125550 4.898107 3.493838 17 O 5.036618 4.757212 6.011040 6.052414 3.744692 18 C 5.044508 2.900971 4.503421 3.537129 4.810049 19 O 5.891064 3.317013 4.939340 3.754583 5.954072 20 C 3.778873 3.257393 4.224633 3.780191 2.585850 21 H 4.393917 4.194915 4.937619 4.226573 2.656991 22 C 4.162067 2.608195 3.739209 2.623781 3.700608 23 H 4.932207 3.475901 4.362162 2.659629 4.231525 11 12 13 14 15 11 C 0.000000 12 H 1.116942 0.000000 13 C 1.477473 2.147250 0.000000 14 H 2.149741 2.279854 1.116995 0.000000 15 O 5.464128 6.348701 5.463719 6.350006 0.000000 16 C 5.007846 5.957436 4.649361 5.492552 1.427038 17 O 5.942479 6.876784 5.341645 6.070393 2.317089 18 C 4.630235 5.463649 4.988098 5.931487 1.423100 19 O 5.304939 6.016574 5.908172 6.830751 2.315812 20 C 3.571340 4.579889 3.245048 4.189918 2.387234 21 H 3.671699 4.760170 3.203703 4.206814 3.157477 22 C 3.219755 4.158495 3.547240 4.552475 2.394507 23 H 3.223932 4.213966 3.720756 4.804716 3.129111 16 17 18 19 20 16 C 0.000000 17 O 1.225013 0.000000 18 C 2.337871 3.495150 0.000000 19 O 3.496989 4.586113 1.225113 0.000000 20 C 1.509127 2.477339 2.406066 3.607686 0.000000 21 H 2.184606 2.895166 3.161798 4.313046 1.074340 22 C 2.412498 3.614512 1.517183 2.480387 1.503530 23 H 3.156116 4.311733 2.152519 2.848116 2.144355 21 22 23 21 H 0.000000 22 C 2.122145 0.000000 23 H 2.257574 1.078007 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 1.390333 -0.725484 1.293027 2 6 0 1.504032 -1.297407 -0.107362 3 6 0 1.530442 1.265115 -0.203793 4 6 0 1.420079 0.798358 1.241164 5 1 0 0.439487 -1.076965 1.769022 6 1 0 2.239685 -1.109507 1.916084 7 1 0 0.491165 1.222264 1.700901 8 1 0 2.292486 1.187230 1.827001 9 1 0 1.553015 2.381748 -0.253489 10 1 0 1.431933 -2.409606 -0.099738 11 6 0 2.777862 0.673564 -0.818774 12 1 0 3.688509 1.078041 -0.314116 13 6 0 2.759430 -0.803032 -0.771345 14 1 0 3.660967 -1.200604 -0.245184 15 8 0 -2.552523 0.032047 0.197173 16 6 0 -1.829914 -1.157818 -0.116662 17 8 0 -2.305687 -2.268992 0.082314 18 6 0 -1.770580 1.179299 -0.115222 19 8 0 -2.186429 2.315567 0.076784 20 6 0 -0.484240 -0.773608 -0.681470 21 1 0 -0.296036 -1.144203 -1.672149 22 6 0 -0.438653 0.729225 -0.685526 23 1 0 -0.296855 1.113346 -1.682743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3001511 0.6628912 0.5157426 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.9102274723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001826 -0.001011 -0.000791 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.135082281270 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0029 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 0.005639934 0.009758828 -0.001495659 2 6 0.005670566 -0.020698363 -0.027575973 3 6 -0.010759396 0.008409860 -0.022489645 4 6 0.011068636 -0.003201509 -0.000561911 5 1 0.000874582 -0.000658248 0.000115290 6 1 -0.000298909 -0.000309393 0.000636492 7 1 0.000170769 0.000805411 0.000075633 8 1 -0.000459428 0.000340792 0.000763736 9 1 0.009721313 -0.004607933 -0.012431055 10 1 0.003933547 0.007555600 -0.008466305 11 6 -0.010690261 -0.138226341 -0.033861274 12 1 0.026777288 0.024691234 -0.002023940 13 6 -0.097668573 0.099669172 -0.040148036 14 1 0.036147826 -0.001767387 -0.001491425 15 8 0.007633504 0.002629767 0.009785727 16 6 -0.011535001 0.005447236 0.031619706 17 8 -0.009923602 0.022053256 -0.007517648 18 6 -0.006567484 -0.010120489 0.033366827 19 8 0.007583623 -0.022881474 -0.007077686 20 6 -0.012137301 0.025353382 0.047149838 21 1 0.023957293 -0.010109241 0.001058400 22 6 0.008455209 -0.014185939 0.039851892 23 1 0.012405864 0.020051778 0.000717016 ------------------------------------------------------------------- Cartesian Forces: Max 0.138226341 RMS 0.028653719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091335173 RMS 0.015324297 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 --- -0.02416 -0.00733 0.00281 0.00412 0.00460 Eigenvalues --- 0.00859 0.01016 0.01155 0.01699 0.02058 Eigenvalues --- 0.02314 0.02550 0.02839 0.03048 0.03074 Eigenvalues --- 0.03247 0.03555 0.03657 0.03775 0.03895 Eigenvalues --- 0.03940 0.04387 0.04508 0.04763 0.05152 Eigenvalues --- 0.05402 0.05546 0.06011 0.06637 0.07186 Eigenvalues --- 0.07361 0.07676 0.09275 0.09436 0.11554 Eigenvalues --- 0.12784 0.14109 0.15077 0.17370 0.20391 Eigenvalues --- 0.25355 0.25611 0.26443 0.28173 0.28922 Eigenvalues --- 0.29096 0.31567 0.32016 0.32165 0.32263 Eigenvalues --- 0.32327 0.32534 0.33669 0.33999 0.35623 Eigenvalues --- 0.37445 0.38065 0.40496 0.40840 0.45945 Eigenvalues --- 0.49389 1.10372 1.11132 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A39 D80 1 0.66899 0.54790 0.14710 -0.12989 -0.12802 A46 A9 A15 D85 D67 1 -0.11955 -0.10744 -0.09097 0.09021 -0.08536 RFO step: Lambda0=8.040144962D-02 Lambda=-1.14980227D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.03216860 RMS(Int)= 0.00301082 Iteration 2 RMS(Cart)= 0.00473187 RMS(Int)= 0.00047088 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00047086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86660 -0.00721 0.00000 -0.01684 -0.01633 2.85027 R2 2.88186 -0.00218 0.00000 0.00372 0.00376 2.88562 R3 2.11634 -0.00004 0.00000 0.00043 0.00043 2.11677 R4 2.11875 0.00077 0.00000 0.00265 0.00265 2.12140 R5 2.10621 -0.00543 0.00000 -0.01121 -0.01121 2.09501 R6 2.84170 -0.03454 0.00000 -0.03968 -0.03953 2.80217 R7 4.03411 -0.07231 0.00000 0.23765 0.23736 4.27146 R8 2.87707 -0.00741 0.00000 -0.00689 -0.00737 2.86969 R9 2.11265 -0.00725 0.00000 -0.00537 -0.00537 2.10728 R10 2.85605 -0.03512 0.00000 -0.02764 -0.02752 2.82852 R11 3.96238 -0.07224 0.00000 -0.00342 -0.00332 3.95906 R12 2.11610 -0.00004 0.00000 0.00016 0.00016 2.11626 R13 2.11744 0.00093 0.00000 0.00120 0.00120 2.11863 R14 2.11071 -0.01012 0.00000 -0.00540 -0.00540 2.10531 R15 2.79202 -0.09134 0.00000 -0.06134 -0.06100 2.73102 R16 2.11082 -0.01022 0.00000 -0.00534 -0.00534 2.10547 R17 2.69671 -0.02337 0.00000 -0.00341 -0.00340 2.69331 R18 2.68927 -0.02318 0.00000 -0.01146 -0.01150 2.67777 R19 2.31494 -0.01953 0.00000 -0.00300 -0.00300 2.31194 R20 2.85184 -0.02512 0.00000 -0.02685 -0.02679 2.82504 R21 2.31513 -0.01912 0.00000 -0.00295 -0.00295 2.31218 R22 2.86706 -0.02558 0.00000 -0.01222 -0.01227 2.85479 R23 2.03021 0.02357 0.00000 0.00623 0.00623 2.03644 R24 2.84126 -0.02937 0.00000 -0.03424 -0.03459 2.80667 R25 2.03714 0.02274 0.00000 0.01310 0.01310 2.05024 A1 1.92184 -0.00538 0.00000 0.00716 0.00765 1.92949 A2 1.91525 0.00093 0.00000 0.00390 0.00369 1.91893 A3 1.90403 0.00171 0.00000 -0.00766 -0.00774 1.89628 A4 1.92263 0.00187 0.00000 -0.00259 -0.00271 1.91992 A5 1.92450 0.00189 0.00000 -0.00025 -0.00042 1.92407 A6 1.87496 -0.00087 0.00000 -0.00082 -0.00074 1.87422 A7 1.94450 0.00118 0.00000 0.02935 0.02699 1.97149 A8 1.92436 -0.00445 0.00000 0.02253 0.02062 1.94498 A9 1.65685 0.01758 0.00000 -0.03661 -0.03645 1.62040 A10 1.96610 0.01473 0.00000 0.05080 0.04894 2.01503 A11 1.75833 -0.00006 0.00000 -0.03332 -0.03230 1.72604 A12 2.18724 -0.02807 0.00000 -0.04136 -0.04131 2.14593 A13 1.92822 0.00110 0.00000 0.01247 0.01268 1.94090 A14 1.90289 -0.00471 0.00000 0.00292 0.00224 1.90513 A15 1.64248 0.01794 0.00000 0.00597 0.00616 1.64864 A16 1.93498 0.01628 0.00000 0.01795 0.01762 1.95260 A17 1.83798 -0.00274 0.00000 -0.02824 -0.02852 1.80946 A18 2.19146 -0.02662 0.00000 -0.00952 -0.00899 2.18248 A19 1.91775 -0.00476 0.00000 0.00303 0.00248 1.92023 A20 1.92636 0.00149 0.00000 -0.00005 0.00017 1.92653 A21 1.92217 0.00189 0.00000 -0.00180 -0.00170 1.92048 A22 1.91105 0.00084 0.00000 0.00033 0.00055 1.91160 A23 1.91068 0.00144 0.00000 -0.00140 -0.00129 1.90938 A24 1.87532 -0.00078 0.00000 -0.00020 -0.00029 1.87503 A25 1.92552 0.00901 0.00000 0.01915 0.01800 1.94352 A26 1.94745 0.01573 0.00000 0.02716 0.02722 1.97467 A27 1.93647 0.00037 0.00000 0.01408 0.01291 1.94938 A28 1.93174 0.01509 0.00000 0.01381 0.01419 1.94592 A29 1.92709 0.00904 0.00000 0.02101 0.02040 1.94749 A30 1.93989 0.00088 0.00000 0.01730 0.01633 1.95622 A31 1.92375 -0.00289 0.00000 -0.00603 -0.00612 1.91763 A32 2.12225 -0.01952 0.00000 -0.02312 -0.02314 2.09912 A33 1.89817 0.00199 0.00000 -0.00297 -0.00295 1.89522 A34 2.26275 0.01753 0.00000 0.02605 0.02602 2.28877 A35 2.12561 -0.01904 0.00000 -0.01866 -0.01860 2.10701 A36 1.90259 0.00062 0.00000 0.00034 0.00023 1.90282 A37 2.25498 0.01841 0.00000 0.01832 0.01837 2.27335 A38 2.30149 -0.01061 0.00000 0.01149 0.01176 2.31324 A39 1.57099 0.00327 0.00000 -0.06370 -0.06293 1.50805 A40 1.79029 0.00526 0.00000 -0.02545 -0.02574 1.76456 A41 1.99709 0.00288 0.00000 0.03667 0.03576 2.03286 A42 1.85722 -0.00102 0.00000 0.01027 0.01025 1.86746 A43 1.91452 0.00216 0.00000 0.02919 0.02734 1.94185 A44 2.29461 -0.00996 0.00000 -0.02930 -0.02913 2.26548 A45 1.85804 0.00274 0.00000 0.02652 0.02634 1.88438 A46 1.56873 0.00295 0.00000 -0.02221 -0.02249 1.54624 A47 1.84303 0.00127 0.00000 -0.00167 -0.00151 1.84152 A48 1.93638 0.00362 0.00000 0.01564 0.01513 1.95151 A49 1.94190 0.00041 0.00000 0.01582 0.01595 1.95785 D1 -3.09065 0.00369 0.00000 0.05887 0.05915 -3.03150 D2 0.99608 -0.01305 0.00000 -0.04594 -0.04642 0.94967 D3 -1.28281 0.01129 0.00000 0.01241 0.01241 -1.27040 D4 -0.97150 0.00315 0.00000 0.06279 0.06316 -0.90834 D5 3.11523 -0.01359 0.00000 -0.04202 -0.04241 3.07282 D6 0.83634 0.01075 0.00000 0.01634 0.01642 0.85275 D7 1.07828 0.00363 0.00000 0.05957 0.05986 1.13814 D8 -1.11817 -0.01311 0.00000 -0.04523 -0.04571 -1.16388 D9 2.88612 0.01123 0.00000 0.01312 0.01312 2.89924 D10 0.01699 0.00007 0.00000 0.01650 0.01634 0.03333 D11 2.12626 -0.00102 0.00000 0.01884 0.01875 2.14501 D12 -2.08913 0.00012 0.00000 0.01745 0.01745 -2.07168 D13 -2.09775 0.00120 0.00000 0.00865 0.00851 -2.08924 D14 0.01152 0.00011 0.00000 0.01100 0.01092 0.02243 D15 2.07931 0.00125 0.00000 0.00960 0.00961 2.08893 D16 2.11896 -0.00005 0.00000 0.01141 0.01135 2.13030 D17 -2.05496 -0.00114 0.00000 0.01375 0.01376 -2.04121 D18 0.01284 0.00000 0.00000 0.01236 0.01245 0.02529 D19 -1.00772 0.00102 0.00000 0.03674 0.03731 -0.97041 D20 1.14777 0.01897 0.00000 0.08311 0.08402 1.23180 D21 3.09127 -0.00807 0.00000 -0.05706 -0.05820 3.03307 D22 -1.03642 0.00987 0.00000 -0.01069 -0.01148 -1.04790 D23 0.94618 0.00244 0.00000 -0.02234 -0.02212 0.92405 D24 3.10167 0.02038 0.00000 0.02402 0.02459 3.12626 D25 -1.04293 0.00374 0.00000 0.01887 0.01943 -1.02350 D26 3.08059 0.00234 0.00000 0.02673 0.02764 3.10823 D27 1.15721 -0.00110 0.00000 0.01396 0.01419 1.17140 D28 0.92777 0.00920 0.00000 0.03451 0.03438 0.96215 D29 -1.23190 0.00780 0.00000 0.04236 0.04260 -1.18930 D30 3.12791 0.00437 0.00000 0.02960 0.02914 -3.12613 D31 -3.12245 0.00838 0.00000 0.04100 0.04076 -3.08169 D32 1.00107 0.00698 0.00000 0.04885 0.04897 1.05005 D33 -0.92230 0.00355 0.00000 0.03609 0.03552 -0.88678 D34 3.14154 -0.00510 0.00000 -0.00319 -0.00307 3.13847 D35 1.02307 -0.00445 0.00000 -0.00526 -0.00521 1.01786 D36 -1.02860 -0.00484 0.00000 -0.00439 -0.00443 -1.03303 D37 -1.01108 0.01279 0.00000 0.02908 0.02897 -0.98211 D38 -3.12955 0.01343 0.00000 0.02700 0.02683 -3.10272 D39 1.10196 0.01304 0.00000 0.02787 0.02762 1.12958 D40 1.25621 -0.00981 0.00000 0.02253 0.02287 1.27908 D41 -0.86225 -0.00916 0.00000 0.02046 0.02073 -0.84153 D42 -2.91393 -0.00955 0.00000 0.02132 0.02151 -2.89242 D43 -1.13785 -0.01853 0.00000 -0.07181 -0.07207 -1.20992 D44 1.02321 -0.00035 0.00000 -0.02048 -0.02047 1.00274 D45 0.98863 -0.00982 0.00000 -0.04277 -0.04286 0.94576 D46 -3.13351 0.00837 0.00000 0.00856 0.00874 -3.12477 D47 -3.05522 -0.02247 0.00000 -0.07668 -0.07689 -3.13210 D48 -0.89416 -0.00428 0.00000 -0.02535 -0.02529 -0.91945 D49 1.04225 -0.00418 0.00000 0.01619 0.01623 1.05847 D50 -1.21692 0.00087 0.00000 0.01480 0.01510 -1.20182 D51 3.10834 -0.00083 0.00000 0.00213 0.00271 3.11105 D52 -0.92194 -0.01067 0.00000 0.00650 0.00641 -0.91553 D53 3.10208 -0.00562 0.00000 0.00511 0.00528 3.10735 D54 1.14415 -0.00732 0.00000 -0.00756 -0.00711 1.13704 D55 3.08332 -0.00712 0.00000 0.02079 0.02027 3.10359 D56 0.82416 -0.00207 0.00000 0.01940 0.01914 0.84329 D57 -1.13377 -0.00377 0.00000 0.00673 0.00675 -1.12701 D58 -0.01074 -0.00052 0.00000 -0.01060 -0.01021 -0.02095 D59 -2.15883 -0.02340 0.00000 -0.05945 -0.05952 -2.21835 D60 2.14411 0.02275 0.00000 0.04400 0.04449 2.18860 D61 -0.00398 -0.00013 0.00000 -0.00485 -0.00482 -0.00880 D62 3.12963 -0.00175 0.00000 -0.01277 -0.01273 3.11690 D63 -0.00609 -0.00267 0.00000 -0.00586 -0.00603 -0.01212 D64 -3.13596 0.00189 0.00000 0.00749 0.00767 -3.12829 D65 0.00728 0.00292 0.00000 0.00860 0.00867 0.01596 D66 2.17821 -0.00161 0.00000 -0.01697 -0.01712 2.16108 D67 -2.11472 -0.00245 0.00000 -0.06611 -0.06627 -2.18099 D68 0.00245 0.00134 0.00000 0.00078 0.00097 0.00341 D69 -0.95689 -0.00246 0.00000 -0.00909 -0.00919 -0.96608 D70 1.03337 -0.00329 0.00000 -0.05823 -0.05834 0.97503 D71 -3.13265 0.00050 0.00000 0.00866 0.00890 -3.12375 D72 -2.26988 0.00245 0.00000 -0.01919 -0.01913 -2.28901 D73 -0.00550 -0.00200 0.00000 -0.00783 -0.00782 -0.01332 D74 2.10050 0.00127 0.00000 0.01883 0.01915 2.11965 D75 0.87352 0.00363 0.00000 -0.01792 -0.01794 0.85558 D76 3.13790 -0.00082 0.00000 -0.00657 -0.00664 3.13127 D77 -1.03929 0.00245 0.00000 0.02009 0.02034 -1.01895 D78 0.03580 0.00064 0.00000 -0.01707 -0.01711 0.01869 D79 -2.46132 0.01065 0.00000 0.00119 0.00101 -2.46031 D80 1.71948 0.00527 0.00000 -0.02540 -0.02549 1.69398 D81 2.49892 -0.00962 0.00000 -0.01409 -0.01406 2.48486 D82 0.00180 0.00038 0.00000 0.00417 0.00405 0.00586 D83 -2.10059 -0.00499 0.00000 -0.02242 -0.02244 -2.12303 D84 -1.61515 -0.00545 0.00000 0.05470 0.05525 -1.55989 D85 2.17093 0.00455 0.00000 0.07295 0.07337 2.24429 D86 0.06853 -0.00083 0.00000 0.04636 0.04687 0.11541 Item Value Threshold Converged? Maximum Force 0.091335 0.000450 NO RMS Force 0.015324 0.000300 NO Maximum Displacement 0.152774 0.001800 NO RMS Displacement 0.034701 0.001200 NO Predicted change in Energy=-1.160581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387236 -0.833256 0.458092 2 6 0 0.117522 -0.851452 0.559784 3 6 0 -0.735191 1.574113 0.387146 4 6 0 -1.902147 0.602375 0.383445 5 1 0 -1.716040 -1.405793 -0.446793 6 1 0 -1.814088 -1.352719 1.357078 7 1 0 -2.509998 0.750923 -0.545306 8 1 0 -2.568587 0.817414 1.258977 9 1 0 -1.089328 2.629959 0.329877 10 1 0 0.542345 -1.873957 0.504400 11 6 0 0.101824 1.331851 1.604149 12 1 0 -0.433258 1.638096 2.532094 13 6 0 0.594146 -0.023915 1.694170 14 1 0 0.350910 -0.493634 2.674768 15 8 0 -0.826496 0.093101 -3.613073 16 6 0 -0.060950 -0.865163 -2.887139 17 8 0 0.118868 -1.985430 -3.344777 18 6 0 -0.921631 1.296126 -2.870373 19 8 0 -1.550440 2.251301 -3.305480 20 6 0 0.383261 -0.245055 -1.601443 21 1 0 1.442521 -0.255935 -1.403583 22 6 0 -0.154729 1.139115 -1.578321 23 1 0 0.630155 1.882000 -1.482544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508300 0.000000 3 C 2.495120 2.576876 0.000000 4 C 1.527005 2.494749 1.518577 0.000000 5 H 1.120146 2.163895 3.246131 2.180980 0.000000 6 H 1.122596 2.148968 3.266670 2.185889 1.807313 7 H 2.185640 3.269968 2.167268 1.119878 2.300325 8 H 2.182136 3.238698 2.166570 1.121133 2.929016 9 H 3.478369 3.691825 1.115125 2.185096 4.157317 10 H 2.192826 1.108629 3.678999 3.481723 2.494845 11 C 2.866782 2.420281 1.496790 2.457266 3.873718 12 H 3.364393 3.223541 2.167038 2.801258 4.447984 13 C 2.471599 1.482842 2.455431 2.888204 3.439516 14 H 2.837278 2.157698 3.269312 3.395241 3.853370 15 O 4.212713 4.381334 4.266555 4.169958 3.614320 16 C 3.598697 3.451568 4.138311 4.029938 2.997815 17 O 4.249431 4.065896 5.227525 4.967986 3.478675 18 C 3.978660 4.178266 3.274671 3.468434 3.715534 19 O 4.868840 5.229669 3.841706 4.055961 4.644767 20 C 2.778907 2.260362 2.918012 3.143407 2.662254 21 H 3.436082 2.442350 3.361282 3.888055 3.494872 22 C 3.091326 2.933934 2.095046 2.681433 3.192899 23 H 3.899815 3.450457 2.335531 3.395867 4.169772 6 7 8 9 10 6 H 0.000000 7 H 2.920388 0.000000 8 H 2.299646 1.806458 0.000000 9 H 4.176380 2.512972 2.517291 0.000000 10 H 2.559595 4.160369 4.182196 4.793545 0.000000 11 C 3.307368 3.432091 2.741329 2.174327 3.417706 12 H 3.497475 3.817108 2.618010 2.502794 4.171074 13 C 2.771091 3.905296 3.301531 3.426139 2.200203 14 H 2.676107 4.483591 3.499539 4.162888 2.579231 15 O 5.269548 3.560633 5.224594 4.695912 4.764098 16 C 4.617855 3.754164 5.129287 4.860312 3.589453 17 O 5.122898 4.715464 6.022699 6.022013 3.874006 18 C 5.067958 2.868117 4.471371 3.471143 4.856103 19 O 5.898976 3.284882 4.891515 3.683996 5.992720 20 C 3.848131 3.237027 4.245498 3.763539 2.667059 21 H 4.407912 4.168070 4.932574 4.212306 2.658704 22 C 4.192765 2.600982 3.739045 2.595633 3.728571 23 H 4.949868 3.466744 4.345254 2.607860 4.250043 11 12 13 14 15 11 C 0.000000 12 H 1.114082 0.000000 13 C 1.445194 2.126019 0.000000 14 H 2.130884 2.275862 1.114169 0.000000 15 O 5.442030 6.348600 5.495339 6.423978 0.000000 16 C 5.002503 5.981054 4.703748 5.589497 1.425240 17 O 5.957896 6.926211 5.428115 6.205983 2.299127 18 C 4.590216 5.435264 4.987498 5.964158 1.417012 19 O 5.261162 5.975063 5.896809 6.849318 2.297072 20 C 3.583527 4.615094 3.309750 4.283552 2.371606 21 H 3.655815 4.753467 3.220194 4.228600 3.186238 22 C 3.198606 4.149948 3.552837 4.583700 2.384457 23 H 3.179540 4.160247 3.704771 4.796338 3.140246 16 17 18 19 20 16 C 0.000000 17 O 1.223424 0.000000 18 C 2.326418 3.475098 0.000000 19 O 3.479359 4.553902 1.223552 0.000000 20 C 1.494949 2.477503 2.384987 3.588138 0.000000 21 H 2.198301 2.917439 3.185840 4.342956 1.077636 22 C 2.395607 3.599723 1.510692 2.483555 1.485226 23 H 3.161869 4.322770 2.162719 2.866090 2.144635 21 22 23 21 H 0.000000 22 C 2.127887 0.000000 23 H 2.288436 1.084939 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 1.428870 -0.744266 1.291552 2 6 0 1.594600 -1.315915 -0.094349 3 6 0 1.511587 1.257638 -0.195447 4 6 0 1.406764 0.781802 1.242840 5 1 0 0.482026 -1.126689 1.751949 6 1 0 2.280268 -1.100155 1.930835 7 1 0 0.461527 1.172925 1.698557 8 1 0 2.262589 1.197462 1.835907 9 1 0 1.494029 2.371074 -0.254238 10 1 0 1.504561 -2.420582 -0.120086 11 6 0 2.749471 0.686009 -0.812912 12 1 0 3.668026 1.136636 -0.372038 13 6 0 2.790091 -0.758018 -0.771380 14 1 0 3.733460 -1.137596 -0.316025 15 8 0 -2.560456 0.044227 0.191320 16 6 0 -1.852861 -1.151006 -0.128106 17 8 0 -2.359935 -2.243697 0.085596 18 6 0 -1.760998 1.173556 -0.114306 19 8 0 -2.172669 2.306340 0.096425 20 6 0 -0.518603 -0.779041 -0.690484 21 1 0 -0.275853 -1.183767 -1.659282 22 6 0 -0.446841 0.704447 -0.693200 23 1 0 -0.278620 1.104492 -1.687563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107165 0.6549791 0.5128260 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7121023310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002115 -0.000694 -0.000671 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123790123868 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0027 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 0.003611084 0.009416781 -0.003686419 2 6 0.005547290 -0.019989062 -0.028617118 3 6 -0.011263506 0.009212667 -0.027018365 4 6 0.009408040 -0.004652003 -0.000894283 5 1 0.000702486 -0.000771723 0.000165149 6 1 -0.000347003 -0.000043574 0.000449523 7 1 0.000020438 0.000509800 0.000066528 8 1 -0.000257157 0.000195185 0.000557854 9 1 0.008295177 -0.003725675 -0.010529113 10 1 0.004327271 0.005982835 -0.007637454 11 6 -0.013678037 -0.112347596 -0.023360670 12 1 0.025502835 0.025189591 -0.002383389 13 6 -0.084301771 0.078351640 -0.033756902 14 1 0.035332364 -0.003090929 -0.001149735 15 8 0.005188184 0.001679413 0.006269066 16 6 -0.012089493 0.003219097 0.026831646 17 8 -0.007110404 0.016409175 -0.006474178 18 6 -0.008085696 -0.009139387 0.028199365 19 8 0.005491699 -0.016815653 -0.006797326 20 6 -0.004688468 0.020861417 0.046700890 21 1 0.018376677 -0.011486835 0.002144483 22 6 0.011041655 -0.005413501 0.040487369 23 1 0.008976335 0.016448337 0.000433080 ------------------------------------------------------------------- Cartesian Forces: Max 0.112347596 RMS 0.024340683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067209611 RMS 0.012904503 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 --- -0.02712 -0.00562 0.00281 0.00412 0.00458 Eigenvalues --- 0.00860 0.01017 0.01153 0.01697 0.02028 Eigenvalues --- 0.02315 0.02547 0.02840 0.03051 0.03061 Eigenvalues --- 0.03239 0.03562 0.03656 0.03776 0.03890 Eigenvalues --- 0.03915 0.04380 0.04495 0.04754 0.05153 Eigenvalues --- 0.05414 0.05538 0.05987 0.06634 0.07185 Eigenvalues --- 0.07361 0.07640 0.09271 0.09432 0.11553 Eigenvalues --- 0.12742 0.14079 0.15085 0.17336 0.20439 Eigenvalues --- 0.25351 0.25956 0.26438 0.28155 0.28918 Eigenvalues --- 0.29100 0.31563 0.32013 0.32163 0.32262 Eigenvalues --- 0.32327 0.32533 0.33675 0.33998 0.35754 Eigenvalues --- 0.37442 0.38062 0.40491 0.40840 0.45991 Eigenvalues --- 0.49519 1.10372 1.11138 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A39 D80 1 0.65758 0.54359 0.15339 -0.13470 -0.12712 A46 A9 D85 D67 A15 1 -0.11914 -0.10819 0.10313 -0.09752 -0.09176 RFO step: Lambda0=7.073852833D-02 Lambda=-9.83214556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03686008 RMS(Int)= 0.00299818 Iteration 2 RMS(Cart)= 0.00460426 RMS(Int)= 0.00059173 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00059172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85027 -0.00423 0.00000 -0.01536 -0.01474 2.83554 R2 2.88562 -0.00047 0.00000 0.00266 0.00275 2.88837 R3 2.11677 0.00005 0.00000 0.00077 0.00077 2.11754 R4 2.12140 0.00051 0.00000 0.00281 0.00281 2.12421 R5 2.09501 -0.00348 0.00000 -0.00875 -0.00875 2.08625 R6 2.80217 -0.02509 0.00000 -0.03742 -0.03716 2.76501 R7 4.27146 -0.06721 0.00000 0.23540 0.23508 4.50654 R8 2.86969 -0.00428 0.00000 -0.00653 -0.00708 2.86261 R9 2.10728 -0.00562 0.00000 -0.00451 -0.00451 2.10277 R10 2.82852 -0.02657 0.00000 -0.02872 -0.02865 2.79987 R11 3.95906 -0.06683 0.00000 -0.01323 -0.01316 3.94591 R12 2.11626 0.00000 0.00000 0.00046 0.00046 2.11672 R13 2.11863 0.00063 0.00000 0.00104 0.00104 2.11967 R14 2.10531 -0.00731 0.00000 -0.00576 -0.00576 2.09955 R15 2.73102 -0.06718 0.00000 -0.03060 -0.03020 2.70083 R16 2.10547 -0.00742 0.00000 -0.00588 -0.00588 2.09959 R17 2.69331 -0.01700 0.00000 -0.00036 -0.00036 2.69296 R18 2.67777 -0.01717 0.00000 -0.00985 -0.00994 2.66783 R19 2.31194 -0.01365 0.00000 -0.00181 -0.00181 2.31013 R20 2.82504 -0.01829 0.00000 -0.02270 -0.02261 2.80243 R21 2.31218 -0.01353 0.00000 -0.00200 -0.00200 2.31017 R22 2.85479 -0.01896 0.00000 -0.00818 -0.00824 2.84655 R23 2.03644 0.01857 0.00000 0.00484 0.00484 2.04127 R24 2.80667 -0.02116 0.00000 -0.03403 -0.03445 2.77222 R25 2.05024 0.01779 0.00000 0.01152 0.01152 2.06176 A1 1.92949 -0.00369 0.00000 0.01058 0.01115 1.94064 A2 1.91893 0.00049 0.00000 0.00330 0.00301 1.92194 A3 1.89628 0.00129 0.00000 -0.00955 -0.00962 1.88667 A4 1.91992 0.00114 0.00000 -0.00258 -0.00271 1.91721 A5 1.92407 0.00150 0.00000 -0.00103 -0.00125 1.92282 A6 1.87422 -0.00063 0.00000 -0.00115 -0.00107 1.87315 A7 1.97149 0.00205 0.00000 0.02787 0.02491 1.99639 A8 1.94498 -0.00401 0.00000 0.02553 0.02309 1.96808 A9 1.62040 0.01432 0.00000 -0.04024 -0.03996 1.58044 A10 2.01503 0.01210 0.00000 0.05018 0.04756 2.06259 A11 1.72604 0.00005 0.00000 -0.03571 -0.03462 1.69142 A12 2.14593 -0.02479 0.00000 -0.04814 -0.04784 2.09810 A13 1.94090 0.00203 0.00000 0.01220 0.01244 1.95334 A14 1.90513 -0.00372 0.00000 0.00803 0.00717 1.91229 A15 1.64864 0.01509 0.00000 0.00666 0.00700 1.65564 A16 1.95260 0.01334 0.00000 0.01657 0.01613 1.96874 A17 1.80946 -0.00255 0.00000 -0.02802 -0.02838 1.78108 A18 2.18248 -0.02315 0.00000 -0.01436 -0.01383 2.16865 A19 1.92023 -0.00300 0.00000 0.00570 0.00506 1.92529 A20 1.92653 0.00043 0.00000 -0.00195 -0.00170 1.92483 A21 1.92048 0.00168 0.00000 -0.00138 -0.00126 1.91922 A22 1.91160 0.00059 0.00000 0.00040 0.00069 1.91229 A23 1.90938 0.00087 0.00000 -0.00296 -0.00286 1.90652 A24 1.87503 -0.00049 0.00000 0.00001 -0.00009 1.87494 A25 1.94352 0.00759 0.00000 0.02556 0.02428 1.96780 A26 1.97467 0.01260 0.00000 0.02349 0.02338 1.99805 A27 1.94938 0.00099 0.00000 0.01423 0.01283 1.96221 A28 1.94592 0.01254 0.00000 0.01296 0.01336 1.95929 A29 1.94749 0.00770 0.00000 0.02799 0.02715 1.97464 A30 1.95622 0.00145 0.00000 0.01739 0.01609 1.97231 A31 1.91763 -0.00228 0.00000 -0.00658 -0.00670 1.91093 A32 2.09912 -0.01607 0.00000 -0.02210 -0.02215 2.07696 A33 1.89522 0.00186 0.00000 -0.00205 -0.00197 1.89324 A34 2.28877 0.01422 0.00000 0.02403 0.02398 2.31274 A35 2.10701 -0.01536 0.00000 -0.01559 -0.01552 2.09149 A36 1.90282 0.00036 0.00000 -0.00046 -0.00060 1.90221 A37 2.27335 0.01500 0.00000 0.01605 0.01612 2.28947 A38 2.31324 -0.01022 0.00000 0.01066 0.01099 2.32424 A39 1.50805 0.00279 0.00000 -0.07269 -0.07163 1.43642 A40 1.76456 0.00523 0.00000 -0.02423 -0.02452 1.74004 A41 2.03286 0.00246 0.00000 0.03912 0.03781 2.07066 A42 1.86746 -0.00138 0.00000 0.00887 0.00873 1.87619 A43 1.94185 0.00305 0.00000 0.03402 0.03168 1.97354 A44 2.26548 -0.01062 0.00000 -0.03978 -0.03947 2.22601 A45 1.88438 0.00309 0.00000 0.02899 0.02857 1.91295 A46 1.54624 0.00337 0.00000 -0.02088 -0.02119 1.52506 A47 1.84152 0.00139 0.00000 0.00003 0.00026 1.84179 A48 1.95151 0.00301 0.00000 0.01691 0.01615 1.96767 A49 1.95785 0.00078 0.00000 0.02024 0.02032 1.97817 D1 -3.03150 0.00390 0.00000 0.06714 0.06734 -2.96415 D2 0.94967 -0.01139 0.00000 -0.05269 -0.05321 0.89646 D3 -1.27040 0.01054 0.00000 0.01401 0.01396 -1.25644 D4 -0.90834 0.00323 0.00000 0.07306 0.07339 -0.83496 D5 3.07282 -0.01206 0.00000 -0.04678 -0.04717 3.02565 D6 0.85275 0.00987 0.00000 0.01993 0.02000 0.87276 D7 1.13814 0.00350 0.00000 0.06798 0.06821 1.20635 D8 -1.16388 -0.01179 0.00000 -0.05186 -0.05234 -1.21622 D9 2.89924 0.01014 0.00000 0.01485 0.01483 2.91407 D10 0.03333 0.00001 0.00000 0.01800 0.01777 0.05110 D11 2.14501 -0.00092 0.00000 0.02095 0.02083 2.16583 D12 -2.07168 -0.00022 0.00000 0.01891 0.01889 -2.05279 D13 -2.08924 0.00107 0.00000 0.00861 0.00840 -2.08084 D14 0.02243 0.00013 0.00000 0.01156 0.01146 0.03389 D15 2.08893 0.00084 0.00000 0.00952 0.00953 2.09845 D16 2.13030 0.00022 0.00000 0.01224 0.01212 2.14243 D17 -2.04121 -0.00072 0.00000 0.01519 0.01518 -2.02602 D18 0.02529 -0.00002 0.00000 0.01315 0.01325 0.03854 D19 -0.97041 0.00215 0.00000 0.04526 0.04587 -0.92454 D20 1.23180 0.01981 0.00000 0.10016 0.10133 1.33313 D21 3.03307 -0.00814 0.00000 -0.06601 -0.06751 2.96556 D22 -1.04790 0.00952 0.00000 -0.01111 -0.01205 -1.05996 D23 0.92405 0.00254 0.00000 -0.01861 -0.01847 0.90559 D24 3.12626 0.02020 0.00000 0.03630 0.03699 -3.11993 D25 -1.02350 0.00324 0.00000 0.02332 0.02398 -0.99952 D26 3.10823 0.00210 0.00000 0.03752 0.03854 -3.13642 D27 1.17140 -0.00157 0.00000 0.01657 0.01679 1.18818 D28 0.96215 0.00811 0.00000 0.03957 0.03935 1.00150 D29 -1.18930 0.00696 0.00000 0.05378 0.05390 -1.13540 D30 -3.12613 0.00330 0.00000 0.03282 0.03215 -3.09398 D31 -3.08169 0.00731 0.00000 0.04105 0.04083 -3.04086 D32 1.05005 0.00617 0.00000 0.05526 0.05539 1.10543 D33 -0.88678 0.00250 0.00000 0.03430 0.03363 -0.85315 D34 3.13847 -0.00513 0.00000 -0.00503 -0.00487 3.13361 D35 1.01786 -0.00413 0.00000 -0.00651 -0.00644 1.01142 D36 -1.03303 -0.00439 0.00000 -0.00503 -0.00507 -1.03810 D37 -0.98211 0.01057 0.00000 0.02993 0.02984 -0.95227 D38 -3.10272 0.01157 0.00000 0.02845 0.02827 -3.07445 D39 1.12958 0.01131 0.00000 0.02993 0.02964 1.15922 D40 1.27908 -0.00921 0.00000 0.02028 0.02067 1.29975 D41 -0.84153 -0.00821 0.00000 0.01881 0.01910 -0.82243 D42 -2.89242 -0.00847 0.00000 0.02028 0.02047 -2.87195 D43 -1.20992 -0.01925 0.00000 -0.08648 -0.08681 -1.29673 D44 1.00274 -0.00147 0.00000 -0.02713 -0.02708 0.97565 D45 0.94576 -0.01020 0.00000 -0.05390 -0.05401 0.89175 D46 -3.12477 0.00758 0.00000 0.00546 0.00572 -3.11905 D47 -3.13210 -0.02219 0.00000 -0.09364 -0.09389 3.05719 D48 -0.91945 -0.00441 0.00000 -0.03428 -0.03416 -0.95361 D49 1.05847 -0.00334 0.00000 0.01909 0.01914 1.07762 D50 -1.20182 0.00187 0.00000 0.02402 0.02444 -1.17739 D51 3.11105 -0.00044 0.00000 0.00656 0.00729 3.11834 D52 -0.91553 -0.00949 0.00000 0.00962 0.00950 -0.90603 D53 3.10735 -0.00427 0.00000 0.01456 0.01480 3.12215 D54 1.13704 -0.00658 0.00000 -0.00290 -0.00235 1.13469 D55 3.10359 -0.00606 0.00000 0.02862 0.02795 3.13154 D56 0.84329 -0.00084 0.00000 0.03355 0.03325 0.87654 D57 -1.12701 -0.00315 0.00000 0.01609 0.01609 -1.11092 D58 -0.02095 -0.00039 0.00000 -0.01012 -0.00967 -0.03062 D59 -2.21835 -0.02163 0.00000 -0.07113 -0.07115 -2.28950 D60 2.18860 0.02098 0.00000 0.05546 0.05591 2.24451 D61 -0.00880 -0.00026 0.00000 -0.00556 -0.00557 -0.01437 D62 3.11690 -0.00187 0.00000 -0.01355 -0.01357 3.10333 D63 -0.01212 -0.00254 0.00000 -0.00559 -0.00582 -0.01793 D64 -3.12829 0.00196 0.00000 0.01038 0.01057 -3.11772 D65 0.01596 0.00283 0.00000 0.01116 0.01125 0.02721 D66 2.16108 -0.00181 0.00000 -0.02079 -0.02099 2.14009 D67 -2.18099 -0.00348 0.00000 -0.08322 -0.08347 -2.26447 D68 0.00341 0.00123 0.00000 -0.00226 -0.00203 0.00138 D69 -0.96608 -0.00226 0.00000 -0.01116 -0.01130 -0.97738 D70 0.97503 -0.00393 0.00000 -0.07359 -0.07377 0.90125 D71 -3.12375 0.00077 0.00000 0.00737 0.00767 -3.11609 D72 -2.28901 0.00232 0.00000 -0.01851 -0.01845 -2.30746 D73 -0.01332 -0.00202 0.00000 -0.01226 -0.01225 -0.02557 D74 2.11965 0.00158 0.00000 0.02234 0.02273 2.14238 D75 0.85558 0.00336 0.00000 -0.01757 -0.01760 0.83797 D76 3.13127 -0.00097 0.00000 -0.01131 -0.01141 3.11986 D77 -1.01895 0.00263 0.00000 0.02328 0.02358 -0.99537 D78 0.01869 -0.00015 0.00000 -0.02221 -0.02234 -0.00366 D79 -2.46031 0.01041 0.00000 0.00683 0.00660 -2.45371 D80 1.69398 0.00535 0.00000 -0.02570 -0.02585 1.66813 D81 2.48486 -0.01010 0.00000 -0.02043 -0.02047 2.46439 D82 0.00586 0.00046 0.00000 0.00861 0.00848 0.01433 D83 -2.12303 -0.00460 0.00000 -0.02392 -0.02398 -2.14701 D84 -1.55989 -0.00585 0.00000 0.05981 0.06045 -1.49945 D85 2.24429 0.00471 0.00000 0.08885 0.08939 2.33368 D86 0.11541 -0.00034 0.00000 0.05632 0.05693 0.17234 Item Value Threshold Converged? Maximum Force 0.067210 0.000450 NO RMS Force 0.012905 0.000300 NO Maximum Displacement 0.149835 0.001800 NO RMS Displacement 0.038782 0.001200 NO Predicted change in Energy=-1.064854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388912 -0.854968 0.477872 2 6 0 0.102595 -0.885379 0.639073 3 6 0 -0.744567 1.555841 0.372509 4 6 0 -1.902998 0.579805 0.362399 5 1 0 -1.690716 -1.441318 -0.428080 6 1 0 -1.847084 -1.360105 1.371447 7 1 0 -2.491993 0.706446 -0.581910 8 1 0 -2.588594 0.811099 1.219507 9 1 0 -1.088836 2.610052 0.281357 10 1 0 0.550199 -1.890690 0.550698 11 6 0 0.087688 1.325689 1.576504 12 1 0 -0.389893 1.700621 2.506954 13 6 0 0.573806 -0.011294 1.713704 14 1 0 0.402483 -0.433776 2.726918 15 8 0 -0.834362 0.141538 -3.623676 16 6 0 -0.066624 -0.833927 -2.923806 17 8 0 0.083682 -1.939651 -3.423013 18 6 0 -0.920022 1.318331 -2.848516 19 8 0 -1.561118 2.273604 -3.261960 20 6 0 0.385171 -0.244055 -1.640384 21 1 0 1.430929 -0.312777 -1.378680 22 6 0 -0.134364 1.126431 -1.577711 23 1 0 0.644962 1.878549 -1.446059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500501 0.000000 3 C 2.497655 2.597748 0.000000 4 C 1.528461 2.499143 1.514830 0.000000 5 H 1.120553 2.159594 3.243317 2.180564 0.000000 6 H 1.124082 2.136114 3.273555 2.187363 1.808132 7 H 2.185850 3.279725 2.164691 1.120121 2.297520 8 H 2.182897 3.233796 2.161593 1.121683 2.931571 9 H 3.483537 3.710190 1.112740 2.188911 4.156821 10 H 2.199585 1.103997 3.686020 3.486686 2.486290 11 C 2.853525 2.401629 1.481629 2.448106 3.851935 12 H 3.412660 3.227835 2.168551 2.853916 4.492031 13 C 2.468062 1.463180 2.448024 2.882704 3.429324 14 H 2.905978 2.157076 3.289003 3.454496 3.917989 15 O 4.257140 4.483690 4.240024 4.150042 3.667507 16 C 3.649698 3.567266 4.127504 4.021200 3.038955 17 O 4.308361 4.196712 5.225940 4.962248 3.516597 18 C 4.000993 4.250337 3.234532 3.438261 3.750753 19 O 4.878930 5.288211 3.793587 4.015197 4.674218 20 C 2.829769 2.384758 2.927059 3.150492 2.685597 21 H 3.419395 2.482675 3.360235 3.865634 3.452813 22 C 3.118534 3.002942 2.088084 2.681584 3.215155 23 H 3.912834 3.504459 2.311303 3.383690 4.184876 6 7 8 9 10 6 H 0.000000 7 H 2.915844 0.000000 8 H 2.299359 1.807038 0.000000 9 H 4.186333 2.517498 2.523020 0.000000 10 H 2.588844 4.157265 4.195115 4.797464 0.000000 11 C 3.316455 3.420083 2.748588 2.170531 3.407534 12 H 3.575028 3.866302 2.698714 2.503771 4.196215 13 C 2.792336 3.896680 3.304745 3.418691 2.210265 14 H 2.784949 4.541635 3.573311 4.179676 2.623043 15 O 5.313359 3.509872 5.194426 4.626835 4.844828 16 C 4.679326 3.706702 5.121863 4.814455 3.683666 17 O 5.201017 4.659164 6.021684 5.983056 4.001302 18 C 5.083459 2.825421 4.426085 3.390155 4.900411 19 O 5.895258 3.241169 4.824745 3.590451 6.027882 20 C 3.911477 3.209657 4.258592 3.743223 2.745812 21 H 4.405163 4.130736 4.916324 4.200937 2.643483 22 C 4.220640 2.593535 3.734582 2.562866 3.755233 23 H 4.963619 3.458478 4.324417 2.554432 4.266519 11 12 13 14 15 11 C 0.000000 12 H 1.111033 0.000000 13 C 1.429215 2.118635 0.000000 14 H 2.125621 2.287333 1.111056 0.000000 15 O 5.412417 6.341365 5.522129 6.495446 0.000000 16 C 4.994051 6.001799 4.753248 5.684264 1.425052 17 O 5.971401 6.974264 5.508597 6.339633 2.283510 18 C 4.538319 5.395206 4.981292 5.992025 1.411755 19 O 5.198830 5.914427 5.876724 6.859467 2.281385 20 C 3.591791 4.645740 3.367442 4.371456 2.359955 21 H 3.636204 4.739970 3.223103 4.234180 3.221483 22 C 3.168294 4.132732 3.553777 4.610020 2.376128 23 H 3.122835 4.090097 3.682481 4.776963 3.153985 16 17 18 19 20 16 C 0.000000 17 O 1.222467 0.000000 18 C 2.316500 3.457155 0.000000 19 O 3.464767 4.525796 1.222492 0.000000 20 C 1.482983 2.478650 2.367311 3.571576 0.000000 21 H 2.213973 2.939573 3.216815 4.380463 1.080195 22 C 2.378984 3.585184 1.506330 2.487634 1.466996 23 H 3.169797 4.336131 2.174835 2.884503 2.147254 21 22 23 21 H 0.000000 22 C 2.135668 0.000000 23 H 2.328989 1.091038 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 1.461385 -0.766389 1.290322 2 6 0 1.687221 -1.336090 -0.079329 3 6 0 1.486411 1.251896 -0.180794 4 6 0 1.383762 0.759516 1.248099 5 1 0 0.519026 -1.183238 1.730590 6 1 0 2.311658 -1.093140 1.948980 7 1 0 0.420411 1.111934 1.698020 8 1 0 2.218571 1.202304 1.852422 9 1 0 1.424568 2.361154 -0.243349 10 1 0 1.576522 -2.432805 -0.140753 11 6 0 2.715401 0.709217 -0.805540 12 1 0 3.638701 1.209261 -0.442407 13 6 0 2.817588 -0.715925 -0.771109 14 1 0 3.803494 -1.071780 -0.402596 15 8 0 -2.565862 0.058681 0.184072 16 6 0 -1.874322 -1.143981 -0.141733 17 8 0 -2.412513 -2.217589 0.086616 18 6 0 -1.746372 1.168821 -0.114387 19 8 0 -2.147250 2.300325 0.116873 20 6 0 -0.548394 -0.786717 -0.701655 21 1 0 -0.243648 -1.233827 -1.636558 22 6 0 -0.451155 0.677048 -0.705659 23 1 0 -0.253458 1.094429 -1.694128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3182530 0.6491778 0.5108999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.5734626503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002720 -0.000236 -0.000582 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112908802431 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0024 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 0.002342235 0.008988283 -0.006268866 2 6 0.004678080 -0.017749931 -0.024112176 3 6 -0.010957991 0.009057471 -0.027222728 4 6 0.008335217 -0.005921141 -0.001605255 5 1 0.000451728 -0.000870036 0.000250358 6 1 -0.000259468 0.000157788 0.000264897 7 1 -0.000155275 0.000347969 0.000086234 8 1 -0.000048442 0.000020913 0.000417510 9 1 0.006758277 -0.002947079 -0.008594496 10 1 0.004396404 0.004635622 -0.006206780 11 6 -0.015537435 -0.093750239 -0.014490475 12 1 0.024705457 0.024842943 -0.003461100 13 6 -0.074155711 0.063077198 -0.028204022 14 1 0.034552779 -0.003709164 -0.001516694 15 8 0.003275185 0.000882204 0.003841099 16 6 -0.012675791 0.001063875 0.022204650 17 8 -0.004607239 0.011992718 -0.005414568 18 6 -0.009053690 -0.008152522 0.023200882 19 8 0.003931618 -0.011869375 -0.006102905 20 6 0.001566138 0.018774321 0.041633379 21 1 0.012927070 -0.012628151 0.002899163 22 6 0.013620115 0.000656439 0.038029537 23 1 0.005910738 0.013099894 0.000372357 ------------------------------------------------------------------- Cartesian Forces: Max 0.093750239 RMS 0.020950054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058929008 RMS 0.010864310 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 --- -0.03649 -0.00297 0.00281 0.00415 0.00465 Eigenvalues --- 0.00860 0.01017 0.01149 0.01667 0.02040 Eigenvalues --- 0.02312 0.02542 0.02850 0.03038 0.03063 Eigenvalues --- 0.03226 0.03567 0.03655 0.03774 0.03881 Eigenvalues --- 0.03904 0.04370 0.04511 0.04728 0.05141 Eigenvalues --- 0.05436 0.05540 0.05952 0.06628 0.07184 Eigenvalues --- 0.07360 0.07592 0.09264 0.09410 0.11547 Eigenvalues --- 0.12646 0.14022 0.15094 0.17276 0.20400 Eigenvalues --- 0.25334 0.25917 0.26428 0.28123 0.28906 Eigenvalues --- 0.29090 0.31555 0.32008 0.32157 0.32261 Eigenvalues --- 0.32327 0.32531 0.33659 0.33994 0.35732 Eigenvalues --- 0.37436 0.38048 0.40489 0.40839 0.45962 Eigenvalues --- 0.49502 1.10371 1.11138 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A39 D80 1 0.65917 0.52949 0.15368 -0.13264 -0.12153 A46 D85 A9 D67 D20 1 -0.11297 0.11113 -0.11079 -0.10460 0.09958 RFO step: Lambda0=5.195884512D-02 Lambda=-8.73309785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04307679 RMS(Int)= 0.00297160 Iteration 2 RMS(Cart)= 0.00445950 RMS(Int)= 0.00065155 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00065154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83554 -0.00226 0.00000 -0.01271 -0.01204 2.82350 R2 2.88837 -0.00016 0.00000 0.00088 0.00098 2.88936 R3 2.11754 0.00013 0.00000 0.00086 0.00086 2.11840 R4 2.12421 0.00025 0.00000 0.00269 0.00269 2.12690 R5 2.08625 -0.00194 0.00000 -0.00557 -0.00557 2.08068 R6 2.76501 -0.01837 0.00000 -0.03722 -0.03689 2.72812 R7 4.50654 -0.05854 0.00000 0.23312 0.23268 4.73922 R8 2.86261 -0.00225 0.00000 -0.00491 -0.00551 2.85710 R9 2.10277 -0.00418 0.00000 -0.00278 -0.00278 2.10000 R10 2.79987 -0.01999 0.00000 -0.02682 -0.02670 2.77317 R11 3.94591 -0.05893 0.00000 -0.05104 -0.05091 3.89500 R12 2.11672 0.00005 0.00000 0.00053 0.00053 2.11725 R13 2.11967 0.00035 0.00000 0.00060 0.00060 2.12027 R14 2.09955 -0.00513 0.00000 -0.00493 -0.00493 2.09462 R15 2.70083 -0.05110 0.00000 -0.02137 -0.02086 2.67997 R16 2.09959 -0.00530 0.00000 -0.00538 -0.00538 2.09421 R17 2.69296 -0.01195 0.00000 0.00220 0.00224 2.69520 R18 2.66783 -0.01218 0.00000 -0.00883 -0.00889 2.65894 R19 2.31013 -0.00920 0.00000 -0.00106 -0.00106 2.30907 R20 2.80243 -0.01266 0.00000 -0.01842 -0.01832 2.78411 R21 2.31017 -0.00927 0.00000 -0.00144 -0.00144 2.30873 R22 2.84655 -0.01345 0.00000 -0.00160 -0.00169 2.84486 R23 2.04127 0.01402 0.00000 0.00329 0.00329 2.04456 R24 2.77222 -0.01572 0.00000 -0.03409 -0.03463 2.73759 R25 2.06176 0.01330 0.00000 0.01047 0.01047 2.07223 A1 1.94064 -0.00263 0.00000 0.01228 0.01285 1.95349 A2 1.92194 0.00033 0.00000 0.00363 0.00325 1.92519 A3 1.88667 0.00093 0.00000 -0.01227 -0.01227 1.87440 A4 1.91721 0.00086 0.00000 -0.00127 -0.00136 1.91585 A5 1.92282 0.00110 0.00000 -0.00185 -0.00213 1.92069 A6 1.87315 -0.00049 0.00000 -0.00116 -0.00107 1.87209 A7 1.99639 0.00226 0.00000 0.01906 0.01606 2.01246 A8 1.96808 -0.00315 0.00000 0.02933 0.02650 1.99458 A9 1.58044 0.01132 0.00000 -0.04347 -0.04306 1.53738 A10 2.06259 0.00929 0.00000 0.04327 0.04045 2.10304 A11 1.69142 0.00022 0.00000 -0.02741 -0.02654 1.66488 A12 2.09810 -0.02154 0.00000 -0.05599 -0.05547 2.04263 A13 1.95334 0.00238 0.00000 0.00891 0.00930 1.96265 A14 1.91229 -0.00264 0.00000 0.00967 0.00874 1.92103 A15 1.65564 0.01260 0.00000 0.01310 0.01356 1.66920 A16 1.96874 0.01074 0.00000 0.01109 0.01069 1.97942 A17 1.78108 -0.00243 0.00000 -0.02335 -0.02387 1.75721 A18 2.16865 -0.01999 0.00000 -0.01844 -0.01791 2.15074 A19 1.92529 -0.00194 0.00000 0.00474 0.00401 1.92929 A20 1.92483 0.00001 0.00000 -0.00077 -0.00049 1.92434 A21 1.91922 0.00129 0.00000 -0.00203 -0.00189 1.91733 A22 1.91229 0.00046 0.00000 0.00029 0.00066 1.91295 A23 1.90652 0.00055 0.00000 -0.00279 -0.00272 1.90381 A24 1.87494 -0.00032 0.00000 0.00040 0.00029 1.87523 A25 1.96780 0.00632 0.00000 0.02787 0.02643 1.99423 A26 1.99805 0.01012 0.00000 0.02360 0.02336 2.02142 A27 1.96221 0.00113 0.00000 0.01316 0.01147 1.97368 A28 1.95929 0.01041 0.00000 0.01067 0.01102 1.97031 A29 1.97464 0.00642 0.00000 0.03179 0.03076 2.00540 A30 1.97231 0.00156 0.00000 0.01736 0.01588 1.98819 A31 1.91093 -0.00186 0.00000 -0.00643 -0.00656 1.90437 A32 2.07696 -0.01260 0.00000 -0.01891 -0.01896 2.05801 A33 1.89324 0.00153 0.00000 -0.00248 -0.00242 1.89083 A34 2.31274 0.01108 0.00000 0.02121 0.02116 2.33390 A35 2.09149 -0.01184 0.00000 -0.01128 -0.01118 2.08032 A36 1.90221 0.00007 0.00000 -0.00057 -0.00077 1.90144 A37 2.28947 0.01176 0.00000 0.01185 0.01194 2.30142 A38 2.32424 -0.00944 0.00000 0.01148 0.01189 2.33613 A39 1.43642 0.00223 0.00000 -0.07102 -0.06986 1.36656 A40 1.74004 0.00465 0.00000 -0.02713 -0.02752 1.71252 A41 2.07066 0.00187 0.00000 0.03516 0.03377 2.10443 A42 1.87619 -0.00131 0.00000 0.00979 0.00964 1.88583 A43 1.97354 0.00362 0.00000 0.03233 0.02971 2.00325 A44 2.22601 -0.01061 0.00000 -0.04861 -0.04816 2.17785 A45 1.91295 0.00293 0.00000 0.03305 0.03236 1.94530 A46 1.52506 0.00356 0.00000 -0.00904 -0.00941 1.51565 A47 1.84179 0.00150 0.00000 -0.00076 -0.00048 1.84131 A48 1.96767 0.00247 0.00000 0.01179 0.01119 1.97886 A49 1.97817 0.00098 0.00000 0.01887 0.01885 1.99702 D1 -2.96415 0.00362 0.00000 0.06589 0.06581 -2.89834 D2 0.89646 -0.01010 0.00000 -0.05933 -0.05990 0.83656 D3 -1.25644 0.00922 0.00000 0.01716 0.01717 -1.23926 D4 -0.83496 0.00315 0.00000 0.07505 0.07516 -0.75980 D5 3.02565 -0.01057 0.00000 -0.05017 -0.05056 2.97510 D6 0.87276 0.00875 0.00000 0.02633 0.02652 0.89928 D7 1.20635 0.00328 0.00000 0.06859 0.06861 1.27496 D8 -1.21622 -0.01044 0.00000 -0.05663 -0.05711 -1.27332 D9 2.91407 0.00888 0.00000 0.01987 0.01997 2.93404 D10 0.05110 0.00005 0.00000 0.02117 0.02083 0.07193 D11 2.16583 -0.00064 0.00000 0.02414 0.02397 2.18981 D12 -2.05279 -0.00022 0.00000 0.02291 0.02287 -2.02992 D13 -2.08084 0.00081 0.00000 0.00922 0.00892 -2.07192 D14 0.03389 0.00012 0.00000 0.01219 0.01206 0.04596 D15 2.09845 0.00054 0.00000 0.01096 0.01096 2.10941 D16 2.14243 0.00023 0.00000 0.01252 0.01233 2.15476 D17 -2.02602 -0.00045 0.00000 0.01549 0.01547 -2.01055 D18 0.03854 -0.00004 0.00000 0.01427 0.01437 0.05290 D19 -0.92454 0.00304 0.00000 0.05434 0.05496 -0.86958 D20 1.33313 0.02011 0.00000 0.11607 0.11738 1.45051 D21 2.96556 -0.00785 0.00000 -0.06503 -0.06670 2.89887 D22 -1.05996 0.00922 0.00000 -0.00330 -0.00427 -1.06423 D23 0.90559 0.00280 0.00000 -0.01412 -0.01418 0.89140 D24 -3.11993 0.01987 0.00000 0.04761 0.04824 -3.07169 D25 -0.99952 0.00313 0.00000 0.03167 0.03249 -0.96704 D26 -3.13642 0.00226 0.00000 0.04891 0.05016 -3.08626 D27 1.18818 -0.00136 0.00000 0.02314 0.02339 1.21158 D28 1.00150 0.00698 0.00000 0.04311 0.04280 1.04430 D29 -1.13540 0.00611 0.00000 0.06035 0.06047 -1.07493 D30 -3.09398 0.00249 0.00000 0.03458 0.03370 -3.06028 D31 -3.04086 0.00607 0.00000 0.04236 0.04202 -2.99884 D32 1.10543 0.00520 0.00000 0.05960 0.05969 1.16512 D33 -0.85315 0.00158 0.00000 0.03383 0.03292 -0.82023 D34 3.13361 -0.00471 0.00000 0.00246 0.00268 3.13628 D35 1.01142 -0.00378 0.00000 0.00017 0.00026 1.01168 D36 -1.03810 -0.00399 0.00000 0.00113 0.00111 -1.03698 D37 -0.95227 0.00901 0.00000 0.03069 0.03055 -0.92172 D38 -3.07445 0.00994 0.00000 0.02840 0.02813 -3.04632 D39 1.15922 0.00974 0.00000 0.02936 0.02898 1.18820 D40 1.29975 -0.00805 0.00000 0.02053 0.02100 1.32075 D41 -0.82243 -0.00712 0.00000 0.01824 0.01857 -0.80386 D42 -2.87195 -0.00733 0.00000 0.01921 0.01943 -2.85252 D43 -1.29673 -0.01939 0.00000 -0.09549 -0.09584 -1.39256 D44 0.97565 -0.00230 0.00000 -0.02800 -0.02789 0.94776 D45 0.89175 -0.01041 0.00000 -0.06824 -0.06847 0.82328 D46 -3.11905 0.00668 0.00000 -0.00075 -0.00053 -3.11958 D47 3.05719 -0.02164 0.00000 -0.11000 -0.11029 2.94690 D48 -0.95361 -0.00456 0.00000 -0.04251 -0.04234 -0.99595 D49 1.07762 -0.00295 0.00000 0.02170 0.02181 1.09943 D50 -1.17739 0.00232 0.00000 0.03339 0.03399 -1.14340 D51 3.11834 -0.00035 0.00000 0.01304 0.01368 3.13202 D52 -0.90603 -0.00838 0.00000 0.01324 0.01315 -0.89288 D53 3.12215 -0.00311 0.00000 0.02494 0.02533 -3.13571 D54 1.13469 -0.00578 0.00000 0.00459 0.00502 1.13971 D55 3.13154 -0.00518 0.00000 0.03649 0.03576 -3.11589 D56 0.87654 0.00010 0.00000 0.04818 0.04793 0.92447 D57 -1.11092 -0.00257 0.00000 0.02783 0.02762 -1.08330 D58 -0.03062 -0.00035 0.00000 -0.01385 -0.01342 -0.04405 D59 -2.28950 -0.01991 0.00000 -0.08298 -0.08296 -2.37246 D60 2.24451 0.01922 0.00000 0.06063 0.06099 2.30550 D61 -0.01437 -0.00035 0.00000 -0.00850 -0.00854 -0.02292 D62 3.10333 -0.00189 0.00000 -0.01606 -0.01612 3.08721 D63 -0.01793 -0.00241 0.00000 -0.00849 -0.00871 -0.02664 D64 -3.11772 0.00200 0.00000 0.01310 0.01322 -3.10450 D65 0.02721 0.00267 0.00000 0.01474 0.01478 0.04199 D66 2.14009 -0.00192 0.00000 -0.02293 -0.02326 2.11683 D67 -2.26447 -0.00435 0.00000 -0.08759 -0.08779 -2.35226 D68 0.00138 0.00118 0.00000 -0.00134 -0.00110 0.00028 D69 -0.97738 -0.00212 0.00000 -0.01321 -0.01346 -0.99084 D70 0.90125 -0.00455 0.00000 -0.07788 -0.07800 0.82325 D71 -3.11609 0.00098 0.00000 0.00837 0.00869 -3.10739 D72 -2.30746 0.00234 0.00000 -0.01809 -0.01806 -2.32551 D73 -0.02557 -0.00193 0.00000 -0.01526 -0.01523 -0.04080 D74 2.14238 0.00186 0.00000 0.01511 0.01534 2.15772 D75 0.83797 0.00318 0.00000 -0.01614 -0.01616 0.82181 D76 3.11986 -0.00108 0.00000 -0.01330 -0.01333 3.10653 D77 -0.99537 0.00271 0.00000 0.01707 0.01723 -0.97814 D78 -0.00366 -0.00095 0.00000 -0.03012 -0.03041 -0.03407 D79 -2.45371 0.00971 0.00000 0.00853 0.00822 -2.44549 D80 1.66813 0.00495 0.00000 -0.01750 -0.01773 1.65040 D81 2.46439 -0.01023 0.00000 -0.02882 -0.02897 2.43542 D82 0.01433 0.00043 0.00000 0.00983 0.00966 0.02400 D83 -2.14701 -0.00433 0.00000 -0.01620 -0.01629 -2.16330 D84 -1.49945 -0.00583 0.00000 0.05445 0.05505 -1.44439 D85 2.33368 0.00483 0.00000 0.09310 0.09369 2.42737 D86 0.17234 0.00007 0.00000 0.06707 0.06773 0.24007 Item Value Threshold Converged? Maximum Force 0.058929 0.000450 NO RMS Force 0.010864 0.000300 NO Maximum Displacement 0.158285 0.001800 NO RMS Displacement 0.044687 0.001200 NO Predicted change in Energy=-1.396471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391424 -0.879971 0.495767 2 6 0 0.084818 -0.919736 0.722834 3 6 0 -0.755925 1.532411 0.346060 4 6 0 -1.905647 0.550658 0.332490 5 1 0 -1.662512 -1.485766 -0.407663 6 1 0 -1.881732 -1.367178 1.384022 7 1 0 -2.474511 0.651201 -0.627503 8 1 0 -2.610712 0.799963 1.168918 9 1 0 -1.094230 2.583860 0.223882 10 1 0 0.551845 -1.910408 0.609855 11 6 0 0.072453 1.321259 1.538853 12 1 0 -0.338750 1.771529 2.464476 13 6 0 0.555623 0.001639 1.729592 14 1 0 0.468297 -0.362363 2.772666 15 8 0 -0.842599 0.199917 -3.627348 16 6 0 -0.075441 -0.798007 -2.956698 17 8 0 0.043130 -1.887541 -3.496991 18 6 0 -0.917459 1.346537 -2.815288 19 8 0 -1.569192 2.306378 -3.198130 20 6 0 0.386750 -0.242334 -1.672880 21 1 0 1.411250 -0.376622 -1.352025 22 6 0 -0.110044 1.114296 -1.566095 23 1 0 0.667442 1.870342 -1.403645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494132 0.000000 3 C 2.499172 2.619510 0.000000 4 C 1.528981 2.505270 1.511914 0.000000 5 H 1.121009 2.156751 3.240277 2.180359 0.000000 6 H 1.125508 2.122425 3.279089 2.187324 1.808938 7 H 2.186161 3.292631 2.162844 1.120403 2.296584 8 H 2.182194 3.228349 2.157269 1.121999 2.934152 9 H 3.487172 3.730186 1.111270 2.191826 4.157361 10 H 2.202524 1.101049 3.692270 3.488989 2.473670 11 C 2.841897 2.384974 1.467498 2.441724 3.831243 12 H 3.466179 3.233518 2.172303 2.913942 4.539990 13 C 2.467905 1.443659 2.444910 2.882909 3.420579 14 H 2.985088 2.158595 3.313202 3.524724 3.989596 15 O 4.297376 4.586699 4.191780 4.115022 3.725608 16 C 3.695679 3.685031 4.099038 3.998413 3.080485 17 O 4.360649 4.329585 5.206112 4.940391 3.551702 18 C 4.018092 4.319590 3.170924 3.393883 3.791267 19 O 4.881526 5.340180 3.717755 3.957402 4.709116 20 C 2.876025 2.507885 2.920881 3.147289 2.710420 21 H 3.394508 2.521793 3.350306 3.833959 3.401476 22 C 3.141705 3.068299 2.061145 2.673294 3.242290 23 H 3.925675 3.556108 2.280710 3.372910 4.205251 6 7 8 9 10 6 H 0.000000 7 H 2.910580 0.000000 8 H 2.296558 1.807708 0.000000 9 H 4.192467 2.522935 2.524896 0.000000 10 H 2.610887 4.153520 4.202431 4.801768 0.000000 11 C 3.327236 3.410147 2.758255 2.164361 3.396546 12 H 3.660554 3.921345 2.790022 2.500179 4.217753 13 C 2.816695 3.893525 3.313209 3.414241 2.215795 14 H 2.908714 4.609619 3.661052 4.197383 2.661048 15 O 5.352515 3.444686 5.146887 4.536350 4.934758 16 C 4.735873 3.644295 5.099197 4.753003 3.788300 17 O 5.272586 4.584505 6.003021 5.927217 4.138296 18 C 5.091981 2.773861 4.363455 3.286147 4.949560 19 O 5.881225 3.188626 4.735520 3.465941 6.064720 20 C 3.969375 3.174592 4.259927 3.711923 2.832068 21 H 4.394415 4.084176 4.890367 4.186331 2.634397 22 C 4.242615 2.585752 3.719199 2.516397 3.784401 23 H 4.975029 3.458406 4.302335 2.502286 4.285046 11 12 13 14 15 11 C 0.000000 12 H 1.108426 0.000000 13 C 1.418179 2.114822 0.000000 14 H 2.124517 2.302130 1.108209 0.000000 15 O 5.365106 6.311430 5.539959 6.557041 0.000000 16 C 4.972236 6.005079 4.795726 5.771572 1.426239 17 O 5.971347 7.005264 5.581113 6.466494 2.271341 18 C 4.465322 5.328360 4.963331 6.005488 1.407048 19 O 5.109252 5.819377 5.840300 6.850105 2.269217 20 C 3.585922 4.658295 3.415386 4.447914 2.350921 21 H 3.610036 4.716221 3.220488 4.231128 3.254125 22 C 3.117185 4.090203 3.541564 4.619508 2.370968 23 H 3.051852 3.998068 3.649895 4.739853 3.164712 16 17 18 19 20 16 C 0.000000 17 O 1.221909 0.000000 18 C 2.308259 3.441905 0.000000 19 O 3.453518 4.503094 1.221728 0.000000 20 C 1.473288 2.480355 2.351715 3.556406 0.000000 21 H 2.227731 2.958971 3.245505 4.414706 1.081934 22 C 2.364715 3.572513 1.505435 2.492731 1.448673 23 H 3.175521 4.346671 2.186096 2.900489 2.148180 21 22 23 21 H 0.000000 22 C 2.140794 0.000000 23 H 2.367438 1.096577 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 1.491878 -0.792436 1.288500 2 6 0 1.785856 -1.351489 -0.065556 3 6 0 1.443916 1.243906 -0.159559 4 6 0 1.347738 0.729448 1.258880 5 1 0 0.559160 -1.253604 1.705661 6 1 0 2.341497 -1.086411 1.965622 7 1 0 0.365835 1.034828 1.703751 8 1 0 2.157650 1.201012 1.875768 9 1 0 1.337644 2.348512 -0.218494 10 1 0 1.665113 -2.441732 -0.160958 11 6 0 2.666994 0.741006 -0.795736 12 1 0 3.585592 1.296293 -0.519252 13 6 0 2.840430 -0.666369 -0.774524 14 1 0 3.866996 -0.988551 -0.509028 15 8 0 -2.567261 0.073486 0.174493 16 6 0 -1.891869 -1.138244 -0.156739 17 8 0 -2.458386 -2.193490 0.085285 18 6 0 -1.725660 1.163623 -0.113766 19 8 0 -2.109468 2.295752 0.138412 20 6 0 -0.571980 -0.795640 -0.714497 21 1 0 -0.208125 -1.285392 -1.607993 22 6 0 -0.447871 0.647696 -0.719910 23 1 0 -0.227039 1.080057 -1.703158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3243294 0.6466615 0.5110592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7361237361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003820 -0.000016 -0.001158 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.985172280261E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0021 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 0.001753341 0.008374570 -0.009070287 2 6 0.003516752 -0.016278761 -0.015308838 3 6 -0.010326882 0.008913767 -0.022668475 4 6 0.007851433 -0.007076158 -0.002603126 5 1 0.000209970 -0.000862918 0.000315159 6 1 -0.000139083 0.000193355 0.000072400 7 1 -0.000318697 0.000143472 0.000103630 8 1 0.000118099 0.000048478 0.000324930 9 1 0.005154733 -0.002242888 -0.006806996 10 1 0.004263359 0.003434183 -0.004376769 11 6 -0.018918496 -0.074412987 -0.007603673 12 1 0.024191044 0.024185312 -0.005065513 13 6 -0.064959585 0.047052235 -0.023065452 14 1 0.034036010 -0.004011885 -0.002407862 15 8 0.001785610 0.000096640 0.002303026 16 6 -0.013448124 -0.000734438 0.018064659 17 8 -0.002492859 0.008833138 -0.004480384 18 6 -0.009178327 -0.007021588 0.018951068 19 8 0.002757421 -0.008050737 -0.005261528 20 6 0.007287789 0.017737429 0.032587931 21 1 0.008072828 -0.013759730 0.003554621 22 6 0.015441182 0.005123252 0.031802835 23 1 0.003342481 0.010316259 0.000638645 ------------------------------------------------------------------- Cartesian Forces: Max 0.074412987 RMS 0.017533828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048309633 RMS 0.008881377 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 --- -0.04801 -0.00055 0.00281 0.00417 0.00479 Eigenvalues --- 0.00859 0.01016 0.01147 0.01632 0.02072 Eigenvalues --- 0.02307 0.02533 0.02851 0.03018 0.03073 Eigenvalues --- 0.03203 0.03572 0.03652 0.03768 0.03860 Eigenvalues --- 0.03898 0.04353 0.04512 0.04685 0.05117 Eigenvalues --- 0.05420 0.05588 0.05897 0.06616 0.07181 Eigenvalues --- 0.07358 0.07511 0.09256 0.09378 0.11538 Eigenvalues --- 0.12529 0.13939 0.15090 0.17188 0.20339 Eigenvalues --- 0.25305 0.25896 0.26412 0.28051 0.28887 Eigenvalues --- 0.29074 0.31543 0.32002 0.32148 0.32259 Eigenvalues --- 0.32326 0.32529 0.33635 0.33988 0.35721 Eigenvalues --- 0.37426 0.38030 0.40481 0.40837 0.45919 Eigenvalues --- 0.49471 1.10371 1.11137 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A39 D20 1 0.67080 0.49642 0.15075 -0.12732 0.12142 D85 A9 D67 D80 A46 1 0.11790 -0.11333 -0.11060 -0.10988 -0.10181 RFO step: Lambda0=2.994648841D-02 Lambda=-7.68707848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05191239 RMS(Int)= 0.00208131 Iteration 2 RMS(Cart)= 0.00263381 RMS(Int)= 0.00064778 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00064778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82350 -0.00080 0.00000 -0.00821 -0.00763 2.81587 R2 2.88936 0.00019 0.00000 -0.00084 -0.00072 2.88863 R3 2.11840 0.00016 0.00000 0.00091 0.00091 2.11931 R4 2.12690 0.00003 0.00000 0.00217 0.00217 2.12907 R5 2.08068 -0.00083 0.00000 -0.00277 -0.00277 2.07791 R6 2.72812 -0.01358 0.00000 -0.03782 -0.03727 2.69085 R7 4.73922 -0.04687 0.00000 0.21311 0.21272 4.95194 R8 2.85710 -0.00072 0.00000 -0.00098 -0.00149 2.85561 R9 2.10000 -0.00294 0.00000 -0.00023 -0.00023 2.09976 R10 2.77317 -0.01565 0.00000 -0.02791 -0.02791 2.74526 R11 3.89500 -0.04831 0.00000 -0.11846 -0.11843 3.77657 R12 2.11725 0.00009 0.00000 0.00060 0.00060 2.11785 R13 2.12027 0.00018 0.00000 0.00002 0.00002 2.12029 R14 2.09462 -0.00338 0.00000 -0.00420 -0.00420 2.09042 R15 2.67997 -0.03492 0.00000 -0.00184 -0.00124 2.67873 R16 2.09421 -0.00363 0.00000 -0.00503 -0.00503 2.08918 R17 2.69520 -0.00827 0.00000 0.00341 0.00355 2.69875 R18 2.65894 -0.00825 0.00000 -0.00798 -0.00798 2.65096 R19 2.30907 -0.00614 0.00000 -0.00080 -0.00080 2.30827 R20 2.78411 -0.00823 0.00000 -0.01410 -0.01400 2.77011 R21 2.30873 -0.00615 0.00000 -0.00117 -0.00117 2.30756 R22 2.84486 -0.00937 0.00000 0.00329 0.00314 2.84800 R23 2.04456 0.01041 0.00000 0.00297 0.00297 2.04753 R24 2.73759 -0.01086 0.00000 -0.02905 -0.02980 2.70779 R25 2.07223 0.00958 0.00000 0.01070 0.01070 2.08293 A1 1.95349 -0.00168 0.00000 0.01409 0.01455 1.96804 A2 1.92519 0.00020 0.00000 0.00238 0.00193 1.92712 A3 1.87440 0.00057 0.00000 -0.01357 -0.01345 1.86094 A4 1.91585 0.00067 0.00000 -0.00019 -0.00016 1.91569 A5 1.92069 0.00068 0.00000 -0.00266 -0.00298 1.91771 A6 1.87209 -0.00039 0.00000 -0.00095 -0.00089 1.87119 A7 2.01246 0.00222 0.00000 0.00948 0.00716 2.01961 A8 1.99458 -0.00221 0.00000 0.02895 0.02589 2.02046 A9 1.53738 0.00835 0.00000 -0.04244 -0.04209 1.49528 A10 2.10304 0.00659 0.00000 0.03421 0.03162 2.13466 A11 1.66488 0.00055 0.00000 -0.01074 -0.01024 1.65464 A12 2.04263 -0.01842 0.00000 -0.06743 -0.06665 1.97598 A13 1.96265 0.00262 0.00000 0.00391 0.00439 1.96704 A14 1.92103 -0.00142 0.00000 0.00910 0.00826 1.92929 A15 1.66920 0.00998 0.00000 0.02536 0.02593 1.69512 A16 1.97942 0.00831 0.00000 0.00403 0.00376 1.98318 A17 1.75721 -0.00240 0.00000 -0.01749 -0.01813 1.73908 A18 2.15074 -0.01680 0.00000 -0.02299 -0.02266 2.12808 A19 1.92929 -0.00078 0.00000 0.00472 0.00409 1.93339 A20 1.92434 -0.00037 0.00000 -0.00010 0.00012 1.92446 A21 1.91733 0.00089 0.00000 -0.00211 -0.00196 1.91537 A22 1.91295 0.00035 0.00000 -0.00028 0.00013 1.91308 A23 1.90381 0.00007 0.00000 -0.00323 -0.00328 1.90053 A24 1.87523 -0.00014 0.00000 0.00084 0.00074 1.87597 A25 1.99423 0.00522 0.00000 0.02956 0.02825 2.02248 A26 2.02142 0.00760 0.00000 0.02124 0.02074 2.04216 A27 1.97368 0.00135 0.00000 0.00914 0.00744 1.98112 A28 1.97031 0.00843 0.00000 0.00897 0.00944 1.97975 A29 2.00540 0.00525 0.00000 0.03497 0.03383 2.03922 A30 1.98819 0.00157 0.00000 0.01271 0.01110 1.99929 A31 1.90437 -0.00140 0.00000 -0.00536 -0.00548 1.89889 A32 2.05801 -0.00962 0.00000 -0.01637 -0.01639 2.04162 A33 1.89083 0.00127 0.00000 -0.00248 -0.00247 1.88835 A34 2.33390 0.00835 0.00000 0.01865 0.01864 2.35254 A35 2.08032 -0.00888 0.00000 -0.00821 -0.00804 2.07228 A36 1.90144 -0.00005 0.00000 -0.00050 -0.00084 1.90060 A37 2.30142 0.00892 0.00000 0.00869 0.00886 2.31028 A38 2.33613 -0.00851 0.00000 0.01231 0.01299 2.34912 A39 1.36656 0.00156 0.00000 -0.06048 -0.05955 1.30702 A40 1.71252 0.00403 0.00000 -0.02889 -0.02946 1.68305 A41 2.10443 0.00131 0.00000 0.02682 0.02571 2.13014 A42 1.88583 -0.00134 0.00000 0.00935 0.00916 1.89500 A43 2.00325 0.00419 0.00000 0.02758 0.02530 2.02855 A44 2.17785 -0.01006 0.00000 -0.05579 -0.05527 2.12258 A45 1.94530 0.00255 0.00000 0.03730 0.03624 1.98154 A46 1.51565 0.00334 0.00000 0.01089 0.01061 1.52625 A47 1.84131 0.00141 0.00000 -0.00186 -0.00141 1.83990 A48 1.97886 0.00206 0.00000 0.00219 0.00203 1.98089 A49 1.99702 0.00128 0.00000 0.01203 0.01167 2.00869 D1 -2.89834 0.00320 0.00000 0.05817 0.05780 -2.84055 D2 0.83656 -0.00913 0.00000 -0.06395 -0.06452 0.77203 D3 -1.23926 0.00776 0.00000 0.02635 0.02632 -1.21294 D4 -0.75980 0.00303 0.00000 0.06943 0.06929 -0.69051 D5 2.97510 -0.00930 0.00000 -0.05269 -0.05303 2.92207 D6 0.89928 0.00760 0.00000 0.03762 0.03782 0.93709 D7 1.27496 0.00300 0.00000 0.06183 0.06163 1.33659 D8 -1.27332 -0.00933 0.00000 -0.06029 -0.06069 -1.33402 D9 2.93404 0.00756 0.00000 0.03001 0.03015 2.96420 D10 0.07193 0.00003 0.00000 0.02323 0.02276 0.09469 D11 2.18981 -0.00029 0.00000 0.02592 0.02572 2.21552 D12 -2.02992 -0.00014 0.00000 0.02560 0.02550 -2.00443 D13 -2.07192 0.00045 0.00000 0.01063 0.01023 -2.06169 D14 0.04596 0.00013 0.00000 0.01332 0.01318 0.05914 D15 2.10941 0.00028 0.00000 0.01300 0.01296 2.12238 D16 2.15476 0.00012 0.00000 0.01350 0.01320 2.16795 D17 -2.01055 -0.00021 0.00000 0.01619 0.01615 -1.99440 D18 0.05290 -0.00005 0.00000 0.01587 0.01593 0.06883 D19 -0.86958 0.00409 0.00000 0.06147 0.06191 -0.80767 D20 1.45051 0.02039 0.00000 0.12494 0.12627 1.57678 D21 2.89887 -0.00711 0.00000 -0.05835 -0.06006 2.83881 D22 -1.06423 0.00919 0.00000 0.00512 0.00429 -1.05994 D23 0.89140 0.00294 0.00000 -0.01177 -0.01215 0.87926 D24 -3.07169 0.01924 0.00000 0.05170 0.05221 -3.01949 D25 -0.96704 0.00301 0.00000 0.03896 0.03993 -0.92710 D26 -3.08626 0.00251 0.00000 0.05684 0.05830 -3.02797 D27 1.21158 -0.00121 0.00000 0.02781 0.02810 1.23968 D28 1.04430 0.00599 0.00000 0.04464 0.04424 1.08854 D29 -1.07493 0.00549 0.00000 0.06252 0.06260 -1.01233 D30 -3.06028 0.00176 0.00000 0.03350 0.03241 -3.02787 D31 -2.99884 0.00490 0.00000 0.04391 0.04327 -2.95557 D32 1.16512 0.00440 0.00000 0.06179 0.06163 1.22675 D33 -0.82023 0.00067 0.00000 0.03277 0.03144 -0.78879 D34 3.13628 -0.00427 0.00000 0.01303 0.01327 -3.13363 D35 1.01168 -0.00353 0.00000 0.01028 0.01037 1.02204 D36 -1.03698 -0.00361 0.00000 0.01130 0.01129 -1.02569 D37 -0.92172 0.00769 0.00000 0.02873 0.02853 -0.89318 D38 -3.04632 0.00843 0.00000 0.02598 0.02563 -3.02070 D39 1.18820 0.00836 0.00000 0.02700 0.02655 1.21475 D40 1.32075 -0.00666 0.00000 0.02006 0.02053 1.34128 D41 -0.80386 -0.00593 0.00000 0.01731 0.01762 -0.78623 D42 -2.85252 -0.00600 0.00000 0.01833 0.01855 -2.83397 D43 -1.39256 -0.01950 0.00000 -0.09752 -0.09786 -1.49042 D44 0.94776 -0.00326 0.00000 -0.02716 -0.02701 0.92075 D45 0.82328 -0.01065 0.00000 -0.08168 -0.08206 0.74122 D46 -3.11958 0.00560 0.00000 -0.01133 -0.01121 -3.13079 D47 2.94690 -0.02097 0.00000 -0.12480 -0.12506 2.82185 D48 -0.99595 -0.00473 0.00000 -0.05444 -0.05421 -1.05016 D49 1.09943 -0.00251 0.00000 0.02859 0.02874 1.12817 D50 -1.14340 0.00277 0.00000 0.04566 0.04647 -1.09693 D51 3.13202 -0.00028 0.00000 0.02363 0.02389 -3.12728 D52 -0.89288 -0.00726 0.00000 0.02154 0.02148 -0.87140 D53 -3.13571 -0.00198 0.00000 0.03862 0.03920 -3.09651 D54 1.13971 -0.00503 0.00000 0.01659 0.01662 1.15633 D55 -3.11589 -0.00421 0.00000 0.04977 0.04894 -3.06694 D56 0.92447 0.00107 0.00000 0.06685 0.06667 0.99114 D57 -1.08330 -0.00199 0.00000 0.04482 0.04409 -1.03921 D58 -0.04405 -0.00040 0.00000 -0.01763 -0.01725 -0.06130 D59 -2.37246 -0.01828 0.00000 -0.09125 -0.09112 -2.46358 D60 2.30550 0.01735 0.00000 0.06100 0.06113 2.36663 D61 -0.02292 -0.00053 0.00000 -0.01262 -0.01273 -0.03565 D62 3.08721 -0.00189 0.00000 -0.01933 -0.01940 3.06780 D63 -0.02664 -0.00229 0.00000 -0.01340 -0.01358 -0.04022 D64 -3.10450 0.00206 0.00000 0.01639 0.01642 -3.08808 D65 0.04199 0.00247 0.00000 0.01857 0.01855 0.06054 D66 2.11683 -0.00199 0.00000 -0.02198 -0.02245 2.09438 D67 -2.35226 -0.00518 0.00000 -0.07935 -0.07942 -2.43168 D68 0.00028 0.00119 0.00000 0.00259 0.00283 0.00311 D69 -0.99084 -0.00203 0.00000 -0.01382 -0.01422 -1.00506 D70 0.82325 -0.00523 0.00000 -0.07120 -0.07118 0.75207 D71 -3.10739 0.00115 0.00000 0.01075 0.01107 -3.09633 D72 -2.32551 0.00239 0.00000 -0.01850 -0.01839 -2.34390 D73 -0.04080 -0.00176 0.00000 -0.01667 -0.01660 -0.05740 D74 2.15772 0.00226 0.00000 -0.00130 -0.00142 2.15630 D75 0.82181 0.00295 0.00000 -0.01589 -0.01579 0.80603 D76 3.10653 -0.00120 0.00000 -0.01405 -0.01400 3.09253 D77 -0.97814 0.00282 0.00000 0.00132 0.00119 -0.97695 D78 -0.03407 -0.00155 0.00000 -0.03894 -0.03966 -0.07373 D79 -2.44549 0.00882 0.00000 0.00745 0.00688 -2.43861 D80 1.65040 0.00426 0.00000 -0.00192 -0.00247 1.64793 D81 2.43542 -0.01005 0.00000 -0.03813 -0.03848 2.39693 D82 0.02400 0.00032 0.00000 0.00826 0.00806 0.03205 D83 -2.16330 -0.00424 0.00000 -0.00111 -0.00129 -2.16460 D84 -1.44439 -0.00535 0.00000 0.03872 0.03910 -1.40529 D85 2.42737 0.00502 0.00000 0.08511 0.08564 2.51301 D86 0.24007 0.00046 0.00000 0.07574 0.07629 0.31636 Item Value Threshold Converged? Maximum Force 0.048310 0.000450 NO RMS Force 0.008881 0.000300 NO Maximum Displacement 0.167320 0.001800 NO RMS Displacement 0.052776 0.001200 NO Predicted change in Energy=-1.864992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395817 -0.910389 0.514316 2 6 0 0.064437 -0.956827 0.807374 3 6 0 -0.767603 1.501675 0.299755 4 6 0 -1.909679 0.512174 0.293235 5 1 0 -1.635719 -1.543437 -0.379797 6 1 0 -1.917116 -1.372713 1.399673 7 1 0 -2.459846 0.579132 -0.680851 8 1 0 -2.631589 0.785222 1.107605 9 1 0 -1.106775 2.549059 0.149433 10 1 0 0.544777 -1.938266 0.684340 11 6 0 0.056897 1.320662 1.482066 12 1 0 -0.281715 1.849931 2.392507 13 6 0 0.540602 0.012525 1.735391 14 1 0 0.544087 -0.277347 2.802254 15 8 0 -0.847376 0.272667 -3.618180 16 6 0 -0.087410 -0.754412 -2.980147 17 8 0 -0.003369 -1.824652 -3.562856 18 6 0 -0.912144 1.383764 -2.764254 19 8 0 -1.571378 2.351888 -3.109588 20 6 0 0.387172 -0.239657 -1.692283 21 1 0 1.386310 -0.441998 -1.325180 22 6 0 -0.084846 1.104205 -1.535934 23 1 0 0.699530 1.856861 -1.353734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490095 0.000000 3 C 2.501748 2.644655 0.000000 4 C 1.528599 2.513849 1.511123 0.000000 5 H 1.121490 2.154998 3.238537 2.180266 0.000000 6 H 1.126656 2.109581 3.285317 2.185648 1.809653 7 H 2.186150 3.308472 2.162489 1.120719 2.296762 8 H 2.180417 3.223884 2.154152 1.122010 2.937136 9 H 3.490625 3.754445 1.111147 2.194136 4.160335 10 H 2.202577 1.099585 3.701816 3.490269 2.458220 11 C 2.832756 2.375336 1.452731 2.436061 3.812420 12 H 3.519687 3.241969 2.176461 2.974358 4.586278 13 C 2.468302 1.423936 2.447452 2.886753 3.410486 14 H 3.065719 2.161320 3.338855 3.597150 4.059555 15 O 4.333351 4.682797 4.106950 4.060175 3.795635 16 C 3.734639 3.795964 4.038607 3.954736 3.127562 17 O 4.404329 4.456077 5.154441 4.895325 3.588246 18 C 4.030645 4.380479 3.069681 3.332115 3.844178 19 O 4.879135 5.382014 3.604516 3.883066 4.757043 20 C 2.915135 2.620453 2.886859 3.127788 2.741268 21 H 3.367991 2.561284 3.325299 3.793844 3.352547 22 C 3.159234 3.124297 1.998472 2.650731 3.279004 23 H 3.941797 3.604243 2.238897 3.365808 4.238392 6 7 8 9 10 6 H 0.000000 7 H 2.903934 0.000000 8 H 2.291824 1.808464 0.000000 9 H 4.195241 2.529977 2.520768 0.000000 10 H 2.625351 4.150759 4.205454 4.811428 0.000000 11 C 3.340327 3.400305 2.766744 2.153835 3.390429 12 H 3.747758 3.975514 2.882098 2.490157 4.236905 13 C 2.841121 3.893836 3.324751 3.415131 2.215922 14 H 3.037199 4.678588 3.753106 4.213238 2.691507 15 O 5.387993 3.364801 5.077320 4.409553 5.033686 16 C 4.786747 3.562802 5.055001 4.663293 3.902517 17 O 5.337918 4.485355 5.960888 5.841913 4.283929 18 C 5.093763 2.717238 4.278556 3.144100 5.005128 19 O 5.858807 3.135411 4.622035 3.297871 6.105525 20 C 4.019173 3.130323 4.242955 3.660701 2.925483 21 H 4.382200 4.031225 4.854690 4.163698 2.642946 22 C 4.255599 2.578273 3.684555 2.443850 3.818727 23 H 4.985803 3.473761 4.278195 2.449773 4.310532 11 12 13 14 15 11 C 0.000000 12 H 1.106204 0.000000 13 C 1.417521 2.117562 0.000000 14 H 2.129291 2.318438 1.105547 0.000000 15 O 5.284744 6.239879 5.536685 6.592470 0.000000 16 C 4.923221 5.973757 4.818599 5.836313 1.428119 17 O 5.945407 7.003313 5.634052 6.573316 2.261450 18 C 4.355945 5.216027 4.923167 5.988815 1.402826 19 O 4.979759 5.673468 5.779871 6.807198 2.259647 20 C 3.552487 4.636734 3.440361 4.497433 2.344284 21 H 3.571405 4.675087 3.207633 4.215704 3.279931 22 C 3.029071 4.003438 3.504928 4.596098 2.368260 23 H 2.956729 3.872623 3.601323 4.674531 3.167066 16 17 18 19 20 16 C 0.000000 17 O 1.221485 0.000000 18 C 2.301867 3.428932 0.000000 19 O 3.444999 4.484149 1.221110 0.000000 20 C 1.465877 2.482695 2.339410 3.544119 0.000000 21 H 2.237939 2.974917 3.269133 4.442728 1.083505 22 C 2.353767 3.562760 1.507098 2.498575 1.432903 23 H 3.175413 4.350613 2.193372 2.912919 2.146526 21 22 23 21 H 0.000000 22 C 2.144636 0.000000 23 H 2.399424 1.102240 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 1.524781 -0.823654 1.285601 2 6 0 1.888592 -1.360194 -0.056096 3 6 0 1.372620 1.232549 -0.131304 4 6 0 1.297180 0.687877 1.276224 5 1 0 0.611833 -1.342130 1.679870 6 1 0 2.377394 -1.078369 1.976632 7 1 0 0.298194 0.932739 1.721284 8 1 0 2.078574 1.192713 1.903497 9 1 0 1.219406 2.332239 -0.174382 10 1 0 1.776594 -2.446812 -0.181811 11 6 0 2.591562 0.788452 -0.785051 12 1 0 3.491052 1.405112 -0.599757 13 6 0 2.851366 -0.605057 -0.784400 14 1 0 3.913266 -0.874275 -0.635651 15 8 0 -2.560103 0.085687 0.160987 16 6 0 -1.898873 -1.135128 -0.173545 17 8 0 -2.490572 -2.173240 0.079916 18 6 0 -1.696060 1.156925 -0.110675 19 8 0 -2.060785 2.289474 0.163948 20 6 0 -0.582687 -0.805633 -0.728417 21 1 0 -0.169598 -1.332510 -1.580321 22 6 0 -0.432310 0.619354 -0.731398 23 1 0 -0.202058 1.062979 -1.713800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3288742 0.6497863 0.5149043 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4563554636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005721 -0.000083 -0.002504 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.798485137291E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0017 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 0.001400399 0.007106290 -0.010901065 2 6 0.002031570 -0.014760404 -0.009469065 3 6 -0.009909198 0.008125513 -0.021412205 4 6 0.007219853 -0.008092624 -0.002811974 5 1 0.000028732 -0.000679552 0.000324803 6 1 -0.000168267 0.000050083 -0.000135151 7 1 -0.000354943 -0.000059194 0.000113538 8 1 0.000108889 0.000176248 0.000245609 9 1 0.003196564 -0.001406410 -0.004957845 10 1 0.003812013 0.002258185 -0.001978660 11 6 -0.018829602 -0.062146483 0.000852449 12 1 0.023447704 0.022646760 -0.006968994 13 6 -0.057970745 0.038931573 -0.017714827 14 1 0.033092480 -0.004133905 -0.003684766 15 8 0.000510636 -0.000638441 0.001482375 16 6 -0.013953478 -0.001704805 0.014585610 17 8 -0.000722481 0.006329665 -0.003738912 18 6 -0.008201583 -0.006155183 0.015156605 19 8 0.001749217 -0.004952642 -0.004342568 20 6 0.012872217 0.013085859 0.024196173 21 1 0.004095546 -0.014208540 0.003360221 22 6 0.014512227 0.012258719 0.027643519 23 1 0.002032251 0.007969285 0.000155130 ------------------------------------------------------------------- Cartesian Forces: Max 0.062146483 RMS 0.015289988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039167357 RMS 0.007327485 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 --- -0.04737 -0.00071 0.00280 0.00418 0.00485 Eigenvalues --- 0.00860 0.01013 0.01140 0.01510 0.02074 Eigenvalues --- 0.02299 0.02521 0.02838 0.02982 0.03065 Eigenvalues --- 0.03169 0.03547 0.03648 0.03758 0.03829 Eigenvalues --- 0.03909 0.04328 0.04518 0.04622 0.05083 Eigenvalues --- 0.05358 0.05603 0.05822 0.06600 0.07177 Eigenvalues --- 0.07355 0.07439 0.09240 0.09334 0.11527 Eigenvalues --- 0.12394 0.13836 0.15086 0.17079 0.20245 Eigenvalues --- 0.25266 0.25804 0.26391 0.28016 0.28862 Eigenvalues --- 0.29055 0.31529 0.31996 0.32135 0.32257 Eigenvalues --- 0.32325 0.32526 0.33607 0.33982 0.35692 Eigenvalues --- 0.37415 0.38013 0.40473 0.40836 0.45855 Eigenvalues --- 0.49441 1.10370 1.11136 Eigenvectors required to have negative eigenvalues: R7 R11 D84 D20 A39 1 -0.66940 -0.50268 -0.15381 -0.12778 0.12091 D85 A9 D67 D80 D43 1 -0.11494 0.10989 0.10712 0.10600 0.10369 RFO step: Lambda0=1.991638370D-02 Lambda=-6.65462086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.05593862 RMS(Int)= 0.00226240 Iteration 2 RMS(Cart)= 0.00270700 RMS(Int)= 0.00067052 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00067052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81587 0.00043 0.00000 -0.00572 -0.00526 2.81061 R2 2.88863 0.00016 0.00000 -0.00282 -0.00272 2.88591 R3 2.11931 0.00012 0.00000 0.00087 0.00087 2.12018 R4 2.12907 -0.00005 0.00000 0.00193 0.00193 2.13100 R5 2.07791 -0.00013 0.00000 -0.00092 -0.00092 2.07699 R6 2.69085 -0.00816 0.00000 -0.03008 -0.02937 2.66148 R7 4.95194 -0.03652 0.00000 0.21149 0.21111 5.16305 R8 2.85561 0.00065 0.00000 0.00075 0.00034 2.85595 R9 2.09976 -0.00163 0.00000 0.00191 0.00191 2.10168 R10 2.74526 -0.01000 0.00000 -0.02033 -0.02035 2.72492 R11 3.77657 -0.03917 0.00000 -0.13057 -0.13060 3.64597 R12 2.11785 0.00007 0.00000 0.00068 0.00068 2.11853 R13 2.12029 0.00015 0.00000 0.00026 0.00026 2.12055 R14 2.09042 -0.00208 0.00000 -0.00306 -0.00306 2.08736 R15 2.67873 -0.02607 0.00000 -0.00778 -0.00705 2.67168 R16 2.08918 -0.00237 0.00000 -0.00408 -0.00408 2.08510 R17 2.69875 -0.00521 0.00000 0.00368 0.00382 2.70258 R18 2.65096 -0.00485 0.00000 -0.00592 -0.00588 2.64508 R19 2.30827 -0.00381 0.00000 -0.00015 -0.00015 2.30812 R20 2.77011 -0.00520 0.00000 -0.01208 -0.01203 2.75808 R21 2.30756 -0.00364 0.00000 -0.00033 -0.00033 2.30723 R22 2.84800 -0.00666 0.00000 0.00357 0.00345 2.85145 R23 2.04753 0.00757 0.00000 0.00195 0.00195 2.04947 R24 2.70779 -0.00438 0.00000 -0.01335 -0.01424 2.69355 R25 2.08293 0.00691 0.00000 0.01014 0.01014 2.09307 A1 1.96804 -0.00120 0.00000 0.01448 0.01472 1.98276 A2 1.92712 0.00017 0.00000 0.00186 0.00144 1.92856 A3 1.86094 0.00046 0.00000 -0.01303 -0.01282 1.84812 A4 1.91569 0.00068 0.00000 0.00055 0.00064 1.91633 A5 1.91771 0.00028 0.00000 -0.00347 -0.00372 1.91399 A6 1.87119 -0.00037 0.00000 -0.00154 -0.00152 1.86967 A7 2.01961 0.00189 0.00000 0.00413 0.00240 2.02201 A8 2.02046 -0.00163 0.00000 0.02741 0.02417 2.04463 A9 1.49528 0.00642 0.00000 -0.04098 -0.04061 1.45467 A10 2.13466 0.00444 0.00000 0.02395 0.02157 2.15622 A11 1.65464 0.00079 0.00000 0.00232 0.00243 1.65706 A12 1.97598 -0.01569 0.00000 -0.07553 -0.07449 1.90150 A13 1.96704 0.00245 0.00000 0.00215 0.00258 1.96961 A14 1.92929 -0.00073 0.00000 0.00926 0.00846 1.93775 A15 1.69512 0.00837 0.00000 0.03077 0.03152 1.72664 A16 1.98318 0.00654 0.00000 0.00257 0.00234 1.98552 A17 1.73908 -0.00241 0.00000 -0.01436 -0.01507 1.72401 A18 2.12808 -0.01418 0.00000 -0.02888 -0.02869 2.09939 A19 1.93339 0.00007 0.00000 0.00694 0.00634 1.93973 A20 1.92446 -0.00050 0.00000 -0.00035 -0.00016 1.92429 A21 1.91537 0.00048 0.00000 -0.00219 -0.00202 1.91335 A22 1.91308 0.00023 0.00000 -0.00046 -0.00004 1.91305 A23 1.90053 -0.00027 0.00000 -0.00503 -0.00511 1.89542 A24 1.87597 -0.00002 0.00000 0.00082 0.00072 1.87669 A25 2.02248 0.00411 0.00000 0.02442 0.02275 2.04523 A26 2.04216 0.00563 0.00000 0.02064 0.01991 2.06207 A27 1.98112 0.00140 0.00000 0.01506 0.01317 1.99429 A28 1.97975 0.00717 0.00000 0.01270 0.01302 1.99277 A29 2.03922 0.00396 0.00000 0.03170 0.03007 2.06930 A30 1.99929 0.00125 0.00000 0.01610 0.01397 2.01326 A31 1.89889 -0.00044 0.00000 -0.00340 -0.00350 1.89538 A32 2.04162 -0.00697 0.00000 -0.01415 -0.01414 2.02748 A33 1.88835 0.00089 0.00000 -0.00184 -0.00189 1.88647 A34 2.35254 0.00608 0.00000 0.01580 0.01582 2.36837 A35 2.07228 -0.00633 0.00000 -0.00687 -0.00671 2.06557 A36 1.90060 -0.00017 0.00000 0.00090 0.00058 1.90118 A37 2.31028 0.00650 0.00000 0.00597 0.00613 2.31641 A38 2.34912 -0.00721 0.00000 0.01197 0.01263 2.36175 A39 1.30702 0.00113 0.00000 -0.05468 -0.05369 1.25332 A40 1.68305 0.00317 0.00000 -0.02966 -0.03033 1.65273 A41 2.13014 0.00073 0.00000 0.02216 0.02111 2.15125 A42 1.89500 -0.00145 0.00000 0.00762 0.00753 1.90253 A43 2.02855 0.00452 0.00000 0.02620 0.02390 2.05245 A44 2.12258 -0.00868 0.00000 -0.05262 -0.05196 2.07062 A45 1.98154 0.00162 0.00000 0.03245 0.03103 2.01258 A46 1.52625 0.00341 0.00000 0.02341 0.02336 1.54961 A47 1.83990 0.00104 0.00000 -0.00427 -0.00383 1.83606 A48 1.98089 0.00167 0.00000 -0.00063 -0.00049 1.98040 A49 2.00869 0.00137 0.00000 0.00604 0.00547 2.01415 D1 -2.84055 0.00239 0.00000 0.04532 0.04497 -2.79558 D2 0.77203 -0.00832 0.00000 -0.07302 -0.07350 0.69853 D3 -1.21294 0.00625 0.00000 0.02811 0.02804 -1.18490 D4 -0.69051 0.00255 0.00000 0.05784 0.05766 -0.63285 D5 2.92207 -0.00817 0.00000 -0.06050 -0.06081 2.86126 D6 0.93709 0.00641 0.00000 0.04062 0.04073 0.97783 D7 1.33659 0.00246 0.00000 0.04965 0.04946 1.38605 D8 -1.33402 -0.00826 0.00000 -0.06869 -0.06901 -1.40303 D9 2.96420 0.00632 0.00000 0.03244 0.03253 2.99673 D10 0.09469 0.00000 0.00000 0.02249 0.02198 0.11667 D11 2.21552 0.00001 0.00000 0.02630 0.02606 2.24159 D12 -2.00443 -0.00002 0.00000 0.02575 0.02562 -1.97881 D13 -2.06169 0.00012 0.00000 0.00941 0.00900 -2.05269 D14 0.05914 0.00013 0.00000 0.01321 0.01309 0.07223 D15 2.12238 0.00009 0.00000 0.01267 0.01264 2.13502 D16 2.16795 0.00000 0.00000 0.01303 0.01268 2.18063 D17 -1.99440 0.00001 0.00000 0.01683 0.01677 -1.97763 D18 0.06883 -0.00003 0.00000 0.01629 0.01632 0.08516 D19 -0.80767 0.00469 0.00000 0.07212 0.07256 -0.73510 D20 1.57678 0.01991 0.00000 0.15031 0.15159 1.72837 D21 2.83881 -0.00589 0.00000 -0.04905 -0.05031 2.78849 D22 -1.05994 0.00932 0.00000 0.02914 0.02871 -1.03122 D23 0.87926 0.00328 0.00000 -0.00469 -0.00518 0.87408 D24 -3.01949 0.01849 0.00000 0.07350 0.07385 -2.94563 D25 -0.92710 0.00309 0.00000 0.04614 0.04721 -0.87990 D26 -3.02797 0.00285 0.00000 0.06513 0.06671 -2.96126 D27 1.23968 -0.00105 0.00000 0.03050 0.03090 1.27057 D28 1.08854 0.00532 0.00000 0.04784 0.04748 1.13602 D29 -1.01233 0.00508 0.00000 0.06684 0.06699 -0.94534 D30 -3.02787 0.00118 0.00000 0.03221 0.03117 -2.99670 D31 -2.95557 0.00404 0.00000 0.04377 0.04296 -2.91261 D32 1.22675 0.00380 0.00000 0.06276 0.06247 1.28921 D33 -0.78879 -0.00010 0.00000 0.02813 0.02665 -0.76214 D34 -3.13363 -0.00350 0.00000 0.02092 0.02116 -3.11247 D35 1.02204 -0.00308 0.00000 0.01712 0.01721 1.03925 D36 -1.02569 -0.00303 0.00000 0.01930 0.01930 -1.00640 D37 -0.89318 0.00673 0.00000 0.03382 0.03359 -0.85959 D38 -3.02070 0.00715 0.00000 0.03002 0.02964 -2.99106 D39 1.21475 0.00720 0.00000 0.03220 0.03173 1.24648 D40 1.34128 -0.00524 0.00000 0.02217 0.02260 1.36388 D41 -0.78623 -0.00482 0.00000 0.01836 0.01865 -0.76759 D42 -2.83397 -0.00477 0.00000 0.02054 0.02074 -2.81323 D43 -1.49042 -0.01887 0.00000 -0.11544 -0.11567 -1.60609 D44 0.92075 -0.00380 0.00000 -0.03100 -0.03092 0.88984 D45 0.74122 -0.01081 0.00000 -0.10259 -0.10294 0.63827 D46 -3.13079 0.00425 0.00000 -0.01815 -0.01819 3.13420 D47 2.82185 -0.02009 0.00000 -0.14553 -0.14575 2.67610 D48 -1.05016 -0.00503 0.00000 -0.06109 -0.06100 -1.11116 D49 1.12817 -0.00230 0.00000 0.02956 0.02987 1.15804 D50 -1.09693 0.00314 0.00000 0.05393 0.05473 -1.04221 D51 -3.12728 -0.00022 0.00000 0.03103 0.03108 -3.09620 D52 -0.87140 -0.00637 0.00000 0.02292 0.02298 -0.84842 D53 -3.09651 -0.00092 0.00000 0.04729 0.04784 -3.04867 D54 1.15633 -0.00428 0.00000 0.02439 0.02419 1.18052 D55 -3.06694 -0.00371 0.00000 0.05127 0.05051 -3.01644 D56 0.99114 0.00174 0.00000 0.07564 0.07536 1.06650 D57 -1.03921 -0.00163 0.00000 0.05274 0.05171 -0.98750 D58 -0.06130 -0.00053 0.00000 -0.02184 -0.02152 -0.08282 D59 -2.46358 -0.01651 0.00000 -0.10520 -0.10515 -2.56873 D60 2.36663 0.01524 0.00000 0.06438 0.06462 2.43126 D61 -0.03565 -0.00074 0.00000 -0.01898 -0.01901 -0.05466 D62 3.06780 -0.00177 0.00000 -0.01739 -0.01749 3.05031 D63 -0.04022 -0.00207 0.00000 -0.01315 -0.01329 -0.05351 D64 -3.08808 0.00207 0.00000 0.01607 0.01606 -3.07201 D65 0.06054 0.00212 0.00000 0.01561 0.01561 0.07615 D66 2.09438 -0.00222 0.00000 -0.02350 -0.02409 2.07029 D67 -2.43168 -0.00550 0.00000 -0.07780 -0.07779 -2.50946 D68 0.00311 0.00120 0.00000 0.00530 0.00550 0.00861 D69 -1.00506 -0.00219 0.00000 -0.01721 -0.01770 -1.02276 D70 0.75207 -0.00547 0.00000 -0.07151 -0.07140 0.68068 D71 -3.09633 0.00123 0.00000 0.01159 0.01189 -3.08443 D72 -2.34390 0.00292 0.00000 -0.00821 -0.00806 -2.35197 D73 -0.05740 -0.00140 0.00000 -0.01210 -0.01203 -0.06943 D74 2.15630 0.00226 0.00000 -0.00800 -0.00824 2.14806 D75 0.80603 0.00306 0.00000 -0.00868 -0.00852 0.79750 D76 3.09253 -0.00126 0.00000 -0.01257 -0.01249 3.08004 D77 -0.97695 0.00240 0.00000 -0.00847 -0.00870 -0.98565 D78 -0.07373 -0.00205 0.00000 -0.04408 -0.04487 -0.11860 D79 -2.43861 0.00758 0.00000 0.00496 0.00435 -2.43426 D80 1.64793 0.00368 0.00000 0.00501 0.00426 1.65219 D81 2.39693 -0.00953 0.00000 -0.04517 -0.04552 2.35142 D82 0.03205 0.00010 0.00000 0.00388 0.00370 0.03575 D83 -2.16460 -0.00380 0.00000 0.00392 0.00362 -2.16098 D84 -1.40529 -0.00481 0.00000 0.03121 0.03162 -1.37367 D85 2.51301 0.00483 0.00000 0.08025 0.08084 2.59385 D86 0.31636 0.00092 0.00000 0.08030 0.08075 0.39712 Item Value Threshold Converged? Maximum Force 0.039167 0.000450 NO RMS Force 0.007327 0.000300 NO Maximum Displacement 0.175618 0.001800 NO RMS Displacement 0.056684 0.001200 NO Predicted change in Energy=-2.087792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403766 -0.943603 0.534266 2 6 0 0.038379 -0.992980 0.894650 3 6 0 -0.782909 1.467805 0.250516 4 6 0 -1.915634 0.467317 0.252302 5 1 0 -1.611458 -1.606347 -0.346875 6 1 0 -1.957181 -1.379079 1.415034 7 1 0 -2.446004 0.497680 -0.734918 8 1 0 -2.654850 0.764992 1.042344 9 1 0 -1.128092 2.510693 0.076936 10 1 0 0.528913 -1.969340 0.775870 11 6 0 0.042724 1.316615 1.423005 12 1 0 -0.214291 1.931540 2.303865 13 6 0 0.525595 0.025405 1.736727 14 1 0 0.637020 -0.188610 2.813410 15 8 0 -0.847779 0.350162 -3.604748 16 6 0 -0.099084 -0.707452 -2.999590 17 8 0 -0.048892 -1.756770 -3.622681 18 6 0 -0.901965 1.426501 -2.711572 19 8 0 -1.565360 2.403698 -3.020883 20 6 0 0.388003 -0.235813 -1.707118 21 1 0 1.355933 -0.508310 -1.300827 22 6 0 -0.062011 1.100865 -1.501085 23 1 0 0.734139 1.845099 -1.303480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487312 0.000000 3 C 2.506165 2.672992 0.000000 4 C 1.527157 2.522547 1.511305 0.000000 5 H 1.121952 2.153965 3.239410 2.179821 0.000000 6 H 1.127679 2.098126 3.292380 2.182396 1.809834 7 H 2.185037 3.324112 2.162892 1.121079 2.296514 8 H 2.177763 3.219590 2.150605 1.122149 2.939702 9 H 3.495327 3.782200 1.112159 2.196898 4.166927 10 H 2.201308 1.099096 3.716294 3.491022 2.444077 11 C 2.826796 2.369263 1.441964 2.434546 3.796380 12 H 3.579494 3.256155 2.180510 3.040958 4.636286 13 C 2.471299 1.408396 2.449800 2.891089 3.401618 14 H 3.151082 2.164953 3.365760 3.674991 4.129532 15 O 4.372001 4.778482 4.014522 4.003857 3.876193 16 C 3.774401 3.907113 3.970208 3.905732 3.183110 17 O 4.447149 4.582278 5.092967 4.842188 3.632512 18 C 4.050267 4.443307 2.964767 3.275989 3.910670 19 O 4.885655 5.425938 3.491443 3.819162 4.820052 20 C 2.955538 2.732167 2.847047 3.104909 2.779653 21 H 3.342602 2.605949 3.299445 3.750628 3.304712 22 C 3.181636 3.183364 1.929363 2.629005 3.325956 23 H 3.965452 3.656576 2.204244 3.367497 4.281285 6 7 8 9 10 6 H 0.000000 7 H 2.895422 0.000000 8 H 2.285318 1.809346 0.000000 9 H 4.196216 2.539334 2.512066 0.000000 10 H 2.633933 4.149554 4.205226 4.827513 0.000000 11 C 3.356553 3.394267 2.779585 2.146750 3.384179 12 H 3.845502 4.033695 2.984728 2.475816 4.254878 13 C 2.870582 3.893901 3.338320 3.415588 2.214106 14 H 3.178451 4.750438 3.857777 4.229676 2.708183 15 O 5.423953 3.288162 5.003305 4.277997 5.144433 16 C 4.836581 3.476941 5.003726 4.569500 4.029993 17 O 5.400258 4.378112 5.908702 5.750050 4.441430 18 C 5.100357 2.674682 4.195484 3.000397 5.073599 19 O 5.842969 3.103880 4.514661 3.130357 6.158310 20 C 4.068757 3.084603 4.221387 3.608974 3.031535 21 H 4.371598 3.973285 4.816444 4.145237 2.670439 22 C 4.271480 2.575707 3.647555 2.369450 3.867799 23 H 5.002884 3.500301 4.260842 2.411736 4.349226 11 12 13 14 15 11 C 0.000000 12 H 1.104583 0.000000 13 C 1.413792 2.121892 0.000000 14 H 2.133569 2.340813 1.103389 0.000000 15 O 5.196665 6.149290 5.524760 6.609664 0.000000 16 C 4.865830 5.924879 4.833218 5.882348 1.430143 17 O 5.908725 6.982474 5.677097 6.659795 2.253377 18 C 4.242551 5.087491 4.877331 5.958397 1.399716 19 O 4.849312 5.513734 5.715174 6.753482 2.252294 20 C 3.510972 4.598714 3.456477 4.527628 2.339129 21 H 3.531874 4.627340 3.193908 4.188794 3.301723 22 C 2.933908 3.897545 3.461981 4.557001 2.367781 23 H 2.862005 3.730942 3.549314 4.592841 3.167512 16 17 18 19 20 16 C 0.000000 17 O 1.221404 0.000000 18 C 2.298115 3.419221 0.000000 19 O 3.439430 4.468929 1.220934 0.000000 20 C 1.459514 2.484666 2.331574 3.536753 0.000000 21 H 2.245557 2.987171 3.291170 4.469042 1.084535 22 C 2.348809 3.559131 1.508921 2.503442 1.425366 23 H 3.175936 4.354916 2.198815 2.923902 2.147773 21 22 23 21 H 0.000000 22 C 2.154091 0.000000 23 H 2.434167 1.107604 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 1.563641 -0.856826 1.281041 2 6 0 1.997940 -1.357976 -0.050248 3 6 0 1.293820 1.220217 -0.095169 4 6 0 1.245063 0.636636 1.298064 5 1 0 0.678062 -1.438512 1.650047 6 1 0 2.418124 -1.070597 1.985186 7 1 0 0.231718 0.812237 1.744286 8 1 0 1.993835 1.174490 1.937806 9 1 0 1.094832 2.314295 -0.112344 10 1 0 1.911917 -2.442656 -0.205433 11 6 0 2.508258 0.839829 -0.773183 12 1 0 3.370067 1.525410 -0.687349 13 6 0 2.856153 -0.530232 -0.799841 14 1 0 3.938732 -0.743106 -0.786647 15 8 0 -2.551088 0.091500 0.147873 16 6 0 -1.900280 -1.135823 -0.191888 17 8 0 -2.511982 -2.160175 0.069550 18 6 0 -1.670075 1.149120 -0.106016 19 8 0 -2.020446 2.279934 0.192612 20 6 0 -0.588130 -0.815009 -0.744629 21 1 0 -0.130632 -1.374089 -1.553543 22 6 0 -0.415629 0.599872 -0.739684 23 1 0 -0.183079 1.053609 -1.722960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3318321 0.6532406 0.5191231 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.1722874072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007499 -0.000343 -0.003934 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.592074413415E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0013 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 0.001376679 0.005038117 -0.010765982 2 6 0.001334561 -0.012266196 -0.007559500 3 6 -0.007987842 0.006075953 -0.023863551 4 6 0.006303243 -0.007942273 -0.002096260 5 1 0.000006477 -0.000422803 0.000248022 6 1 -0.000392822 -0.000195252 -0.000351562 7 1 -0.000254822 -0.000205397 0.000113528 8 1 -0.000051742 0.000224331 0.000101794 9 1 0.001290622 -0.000763180 -0.002938023 10 1 0.003075573 0.001265281 0.000820900 11 6 -0.019209446 -0.047046958 0.007105376 12 1 0.022138044 0.019857507 -0.008707237 13 6 -0.050015797 0.028726413 -0.011498023 14 1 0.030927891 -0.004129502 -0.005301888 15 8 -0.000498546 -0.000893664 0.001242958 16 6 -0.014065815 -0.001586812 0.011746999 17 8 0.000635458 0.004422618 -0.003091911 18 6 -0.006982626 -0.005670015 0.011405629 19 8 0.001186152 -0.002785086 -0.003303988 20 6 0.015896667 0.009766467 0.018382425 21 1 0.001035835 -0.013533377 0.002499150 22 6 0.012947317 0.016303996 0.026671085 23 1 0.001304939 0.005759834 -0.000859943 ------------------------------------------------------------------- Cartesian Forces: Max 0.050015797 RMS 0.013113541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033178648 RMS 0.006072486 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 --- -0.04120 -0.00367 0.00282 0.00417 0.00488 Eigenvalues --- 0.00865 0.01011 0.01147 0.01454 0.02103 Eigenvalues --- 0.02290 0.02507 0.02816 0.02940 0.03042 Eigenvalues --- 0.03123 0.03517 0.03643 0.03745 0.03792 Eigenvalues --- 0.03887 0.04291 0.04472 0.04539 0.05022 Eigenvalues --- 0.05270 0.05573 0.05737 0.06578 0.07171 Eigenvalues --- 0.07314 0.07352 0.09217 0.09281 0.11511 Eigenvalues --- 0.12229 0.13712 0.15080 0.16944 0.20151 Eigenvalues --- 0.25216 0.25740 0.26366 0.27956 0.28830 Eigenvalues --- 0.29032 0.31510 0.31989 0.32119 0.32255 Eigenvalues --- 0.32324 0.32523 0.33573 0.33974 0.35673 Eigenvalues --- 0.37401 0.37987 0.40469 0.40836 0.45794 Eigenvalues --- 0.49395 1.10370 1.11135 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A46 A39 1 0.65287 0.54401 0.16250 -0.11542 -0.11263 D20 D80 D85 A9 D67 1 0.10957 -0.10906 0.10475 -0.10271 -0.09725 RFO step: Lambda0=1.864633687D-02 Lambda=-5.50141433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.05180669 RMS(Int)= 0.00373146 Iteration 2 RMS(Cart)= 0.00551819 RMS(Int)= 0.00066609 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00066607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81061 0.00123 0.00000 -0.00455 -0.00406 2.80655 R2 2.88591 0.00063 0.00000 -0.00333 -0.00322 2.88269 R3 2.12018 0.00005 0.00000 0.00088 0.00088 2.12106 R4 2.13100 -0.00001 0.00000 0.00210 0.00210 2.13310 R5 2.07699 0.00016 0.00000 -0.00033 -0.00033 2.07666 R6 2.66148 -0.00438 0.00000 -0.02619 -0.02543 2.63605 R7 5.16305 -0.02856 0.00000 0.24191 0.24144 5.40448 R8 2.85595 0.00173 0.00000 -0.00041 -0.00082 2.85513 R9 2.10168 -0.00066 0.00000 0.00305 0.00305 2.10472 R10 2.72492 -0.00557 0.00000 -0.01586 -0.01578 2.70914 R11 3.64597 -0.03318 0.00000 -0.08354 -0.08357 3.56240 R12 2.11853 0.00002 0.00000 0.00073 0.00073 2.11927 R13 2.12055 0.00017 0.00000 0.00092 0.00092 2.12147 R14 2.08736 -0.00104 0.00000 -0.00214 -0.00214 2.08522 R15 2.67168 -0.01637 0.00000 0.00619 0.00706 2.67874 R16 2.08510 -0.00125 0.00000 -0.00279 -0.00279 2.08231 R17 2.70258 -0.00331 0.00000 0.00362 0.00369 2.70627 R18 2.64508 -0.00307 0.00000 -0.00509 -0.00512 2.63996 R19 2.30812 -0.00220 0.00000 0.00060 0.00060 2.30872 R20 2.75808 -0.00318 0.00000 -0.00991 -0.00985 2.74823 R21 2.30723 -0.00204 0.00000 0.00051 0.00051 2.30774 R22 2.85145 -0.00468 0.00000 0.00253 0.00245 2.85390 R23 2.04947 0.00526 0.00000 -0.00043 -0.00043 2.04904 R24 2.69355 -0.00055 0.00000 -0.01009 -0.01100 2.68255 R25 2.09307 0.00465 0.00000 0.00727 0.00727 2.10034 A1 1.98276 -0.00079 0.00000 0.01630 0.01653 1.99929 A2 1.92856 0.00009 0.00000 0.00077 0.00039 1.92895 A3 1.84812 0.00049 0.00000 -0.01129 -0.01112 1.83700 A4 1.91633 0.00046 0.00000 0.00021 0.00028 1.91661 A5 1.91399 0.00014 0.00000 -0.00520 -0.00544 1.90855 A6 1.86967 -0.00036 0.00000 -0.00229 -0.00227 1.86740 A7 2.02201 0.00165 0.00000 0.00108 -0.00032 2.02169 A8 2.04463 -0.00129 0.00000 0.02371 0.02027 2.06490 A9 1.45467 0.00491 0.00000 -0.04238 -0.04186 1.41282 A10 2.15622 0.00254 0.00000 0.01525 0.01328 2.16951 A11 1.65706 0.00142 0.00000 0.00966 0.00936 1.66642 A12 1.90150 -0.01320 0.00000 -0.07595 -0.07479 1.82671 A13 1.96961 0.00214 0.00000 0.00406 0.00447 1.97409 A14 1.93775 -0.00046 0.00000 0.01064 0.00968 1.94743 A15 1.72664 0.00722 0.00000 0.02500 0.02594 1.75258 A16 1.98552 0.00490 0.00000 0.00482 0.00464 1.99016 A17 1.72401 -0.00214 0.00000 -0.01823 -0.01895 1.70506 A18 2.09939 -0.01173 0.00000 -0.02708 -0.02692 2.07247 A19 1.93973 0.00083 0.00000 0.01052 0.00991 1.94964 A20 1.92429 -0.00073 0.00000 -0.00040 -0.00016 1.92413 A21 1.91335 0.00022 0.00000 -0.00405 -0.00395 1.90940 A22 1.91305 -0.00003 0.00000 -0.00138 -0.00100 1.91205 A23 1.89542 -0.00039 0.00000 -0.00553 -0.00555 1.88987 A24 1.87669 0.00007 0.00000 0.00041 0.00031 1.87700 A25 2.04523 0.00303 0.00000 0.02053 0.01877 2.06399 A26 2.06207 0.00351 0.00000 0.01712 0.01645 2.07852 A27 1.99429 0.00167 0.00000 0.01586 0.01397 2.00826 A28 1.99277 0.00586 0.00000 0.01528 0.01535 2.00812 A29 2.06930 0.00241 0.00000 0.02660 0.02475 2.09405 A30 2.01326 0.00119 0.00000 0.01547 0.01313 2.02638 A31 1.89538 -0.00003 0.00000 -0.00384 -0.00397 1.89141 A32 2.02748 -0.00490 0.00000 -0.01140 -0.01140 2.01607 A33 1.88647 0.00089 0.00000 -0.00066 -0.00066 1.88581 A34 2.36837 0.00401 0.00000 0.01187 0.01187 2.38024 A35 2.06557 -0.00431 0.00000 -0.00446 -0.00435 2.06122 A36 1.90118 -0.00006 0.00000 0.00173 0.00151 1.90269 A37 2.31641 0.00437 0.00000 0.00275 0.00286 2.31926 A38 2.36175 -0.00635 0.00000 0.00398 0.00436 2.36611 A39 1.25332 0.00104 0.00000 -0.05398 -0.05269 1.20064 A40 1.65273 0.00283 0.00000 -0.02572 -0.02630 1.62642 A41 2.15125 0.00019 0.00000 0.02027 0.01875 2.17000 A42 1.90253 -0.00170 0.00000 0.00565 0.00556 1.90809 A43 2.05245 0.00466 0.00000 0.02884 0.02615 2.07860 A44 2.07062 -0.00762 0.00000 -0.04304 -0.04243 2.02818 A45 2.01258 0.00098 0.00000 0.02214 0.02081 2.03339 A46 1.54961 0.00369 0.00000 0.01648 0.01642 1.56603 A47 1.83606 0.00078 0.00000 -0.00358 -0.00321 1.83285 A48 1.98040 0.00128 0.00000 0.00133 0.00136 1.98176 A49 2.01415 0.00120 0.00000 0.00947 0.00915 2.02331 D1 -2.79558 0.00169 0.00000 0.03509 0.03479 -2.76079 D2 0.69853 -0.00697 0.00000 -0.08023 -0.08064 0.61789 D3 -1.18490 0.00547 0.00000 0.02541 0.02520 -1.15970 D4 -0.63285 0.00177 0.00000 0.04811 0.04800 -0.58485 D5 2.86126 -0.00690 0.00000 -0.06721 -0.06742 2.79383 D6 0.97783 0.00555 0.00000 0.03843 0.03841 1.01624 D7 1.38605 0.00166 0.00000 0.03958 0.03945 1.42550 D8 -1.40303 -0.00701 0.00000 -0.07574 -0.07598 -1.47900 D9 2.99673 0.00544 0.00000 0.02990 0.02986 3.02659 D10 0.11667 0.00001 0.00000 0.02132 0.02087 0.13754 D11 2.24159 0.00004 0.00000 0.02638 0.02622 2.26781 D12 -1.97881 -0.00017 0.00000 0.02417 0.02411 -1.95470 D13 -2.05269 0.00013 0.00000 0.00817 0.00778 -2.04491 D14 0.07223 0.00016 0.00000 0.01324 0.01313 0.08536 D15 2.13502 -0.00006 0.00000 0.01103 0.01101 2.14603 D16 2.18063 0.00021 0.00000 0.01390 0.01357 2.19420 D17 -1.97763 0.00024 0.00000 0.01896 0.01891 -1.95872 D18 0.08516 0.00003 0.00000 0.01675 0.01680 0.10196 D19 -0.73510 0.00466 0.00000 0.08028 0.08073 -0.65437 D20 1.72837 0.01850 0.00000 0.16688 0.16793 1.89630 D21 2.78849 -0.00445 0.00000 -0.04180 -0.04248 2.74601 D22 -1.03122 0.00939 0.00000 0.04480 0.04472 -0.98650 D23 0.87408 0.00304 0.00000 -0.00114 -0.00144 0.87264 D24 -2.94563 0.01687 0.00000 0.08546 0.08576 -2.85988 D25 -0.87990 0.00291 0.00000 0.04416 0.04530 -0.83460 D26 -2.96126 0.00282 0.00000 0.06694 0.06847 -2.89279 D27 1.27057 -0.00108 0.00000 0.02382 0.02452 1.29510 D28 1.13602 0.00464 0.00000 0.04269 0.04248 1.17850 D29 -0.94534 0.00456 0.00000 0.06547 0.06565 -0.87970 D30 -2.99670 0.00065 0.00000 0.02235 0.02170 -2.97500 D31 -2.91261 0.00321 0.00000 0.03595 0.03518 -2.87743 D32 1.28921 0.00313 0.00000 0.05873 0.05835 1.34756 D33 -0.76214 -0.00078 0.00000 0.01561 0.01440 -0.74774 D34 -3.11247 -0.00273 0.00000 0.01981 0.02013 -3.09234 D35 1.03925 -0.00235 0.00000 0.01428 0.01440 1.05365 D36 -1.00640 -0.00220 0.00000 0.01773 0.01775 -0.98865 D37 -0.85959 0.00539 0.00000 0.03891 0.03883 -0.82076 D38 -2.99106 0.00577 0.00000 0.03337 0.03309 -2.95796 D39 1.24648 0.00592 0.00000 0.03682 0.03644 1.28293 D40 1.36388 -0.00430 0.00000 0.02732 0.02779 1.39167 D41 -0.76759 -0.00392 0.00000 0.02179 0.02205 -0.74553 D42 -2.81323 -0.00377 0.00000 0.02523 0.02540 -2.78783 D43 -1.60609 -0.01730 0.00000 -0.12895 -0.12907 -1.73516 D44 0.88984 -0.00382 0.00000 -0.03928 -0.03927 0.85057 D45 0.63827 -0.01061 0.00000 -0.11003 -0.11024 0.52803 D46 3.13420 0.00287 0.00000 -0.02037 -0.02044 3.11376 D47 2.67610 -0.01855 0.00000 -0.15267 -0.15299 2.52311 D48 -1.11116 -0.00507 0.00000 -0.06301 -0.06318 -1.17434 D49 1.15804 -0.00188 0.00000 0.02305 0.02340 1.18144 D50 -1.04221 0.00345 0.00000 0.04816 0.04864 -0.99356 D51 -3.09620 -0.00005 0.00000 0.02389 0.02411 -3.07210 D52 -0.84842 -0.00533 0.00000 0.01721 0.01737 -0.83105 D53 -3.04867 -0.00001 0.00000 0.04232 0.04262 -3.00606 D54 1.18052 -0.00351 0.00000 0.01805 0.01808 1.19860 D55 -3.01644 -0.00310 0.00000 0.04156 0.04094 -2.97550 D56 1.06650 0.00222 0.00000 0.06667 0.06618 1.13268 D57 -0.98750 -0.00128 0.00000 0.04241 0.04164 -0.94585 D58 -0.08282 -0.00064 0.00000 -0.02098 -0.02072 -0.10354 D59 -2.56873 -0.01443 0.00000 -0.10916 -0.10905 -2.67779 D60 2.43126 0.01292 0.00000 0.06781 0.06800 2.49925 D61 -0.05466 -0.00087 0.00000 -0.02038 -0.02034 -0.07499 D62 3.05031 -0.00149 0.00000 -0.01310 -0.01319 3.03712 D63 -0.05351 -0.00172 0.00000 -0.00954 -0.00966 -0.06317 D64 -3.07201 0.00184 0.00000 0.01235 0.01239 -3.05962 D65 0.07615 0.00167 0.00000 0.00945 0.00948 0.08563 D66 2.07029 -0.00225 0.00000 -0.02665 -0.02717 2.04312 D67 -2.50946 -0.00540 0.00000 -0.08900 -0.08889 -2.59836 D68 0.00861 0.00111 0.00000 0.00585 0.00602 0.01463 D69 -1.02276 -0.00222 0.00000 -0.02121 -0.02168 -1.04444 D70 0.68068 -0.00537 0.00000 -0.08357 -0.08340 0.59728 D71 -3.08443 0.00114 0.00000 0.01129 0.01152 -3.07292 D72 -2.35197 0.00322 0.00000 0.00211 0.00230 -2.34967 D73 -0.06943 -0.00099 0.00000 -0.00582 -0.00580 -0.07523 D74 2.14806 0.00198 0.00000 0.00449 0.00442 2.15248 D75 0.79750 0.00306 0.00000 -0.00132 -0.00117 0.79634 D76 3.08004 -0.00115 0.00000 -0.00925 -0.00926 3.07078 D77 -0.98565 0.00182 0.00000 0.00106 0.00096 -0.98470 D78 -0.11860 -0.00232 0.00000 -0.03556 -0.03595 -0.15455 D79 -2.43426 0.00663 0.00000 0.00871 0.00832 -2.42594 D80 1.65219 0.00355 0.00000 0.00336 0.00283 1.65502 D81 2.35142 -0.00904 0.00000 -0.04448 -0.04462 2.30680 D82 0.03575 -0.00009 0.00000 -0.00021 -0.00034 0.03541 D83 -2.16098 -0.00316 0.00000 -0.00556 -0.00583 -2.16681 D84 -1.37367 -0.00459 0.00000 0.04141 0.04208 -1.33159 D85 2.59385 0.00437 0.00000 0.08568 0.08636 2.68021 D86 0.39712 0.00129 0.00000 0.08032 0.08087 0.47799 Item Value Threshold Converged? Maximum Force 0.033179 0.000450 NO RMS Force 0.006072 0.000300 NO Maximum Displacement 0.199172 0.001800 NO RMS Displacement 0.053392 0.001200 NO Predicted change in Energy=-1.820814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412721 -0.974379 0.556746 2 6 0 0.007154 -1.028920 0.988816 3 6 0 -0.798627 1.438068 0.213913 4 6 0 -1.918756 0.424149 0.217548 5 1 0 -1.586215 -1.662963 -0.312489 6 1 0 -2.003703 -1.385321 1.426249 7 1 0 -2.425730 0.421370 -0.782781 8 1 0 -2.678296 0.741233 0.981002 9 1 0 -1.149834 2.476690 0.017948 10 1 0 0.503344 -2.003525 0.881268 11 6 0 0.030588 1.311856 1.376551 12 1 0 -0.137778 2.007564 2.216341 13 6 0 0.509472 0.029736 1.745634 14 1 0 0.732730 -0.115091 2.814926 15 8 0 -0.849420 0.418854 -3.597985 16 6 0 -0.105923 -0.661090 -3.021936 17 8 0 -0.082732 -1.692220 -3.676790 18 6 0 -0.892951 1.465641 -2.673876 19 8 0 -1.561469 2.449511 -2.950321 20 6 0 0.394207 -0.224157 -1.728121 21 1 0 1.322566 -0.565906 -1.284185 22 6 0 -0.041830 1.103776 -1.479976 23 1 0 0.757355 1.845190 -1.263337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485161 0.000000 3 C 2.512876 2.708465 0.000000 4 C 1.525453 2.532862 1.510872 0.000000 5 H 1.122416 2.152726 3.242496 2.178889 0.000000 6 H 1.128790 2.088521 3.300529 2.177695 1.809583 7 H 2.183721 3.340781 2.162068 1.121467 2.295736 8 H 2.173706 3.216387 2.146430 1.122633 2.940394 9 H 3.502755 3.817133 1.113771 2.200910 4.175685 10 H 2.199036 1.098920 3.739659 3.492949 2.430493 11 C 2.825260 2.372787 1.433616 2.435416 3.783709 12 H 3.643037 3.278423 2.184209 3.110347 4.686760 13 C 2.473161 1.394937 2.457781 2.896014 3.390133 14 H 3.231209 2.167077 3.394500 3.750671 4.189766 15 O 4.418167 4.885541 3.946130 3.962550 3.958701 16 C 3.822674 4.029170 3.918803 3.867604 3.245938 17 O 4.495219 4.713377 5.044678 4.797486 3.685083 18 C 4.081762 4.521983 2.889461 3.239956 3.980568 19 O 4.903537 5.484237 3.408419 3.776922 4.885817 20 C 3.008063 2.859929 2.820875 3.091234 2.827763 21 H 3.322299 2.666687 3.280193 3.706963 3.257104 22 C 3.216568 3.262778 1.885139 2.620369 3.376831 23 H 3.996487 3.727667 2.183825 3.372528 4.324762 6 7 8 9 10 6 H 0.000000 7 H 2.884797 0.000000 8 H 2.274984 1.810257 0.000000 9 H 4.198516 2.548219 2.505091 0.000000 10 H 2.639028 4.150741 4.203151 4.852901 0.000000 11 C 3.378694 3.389569 2.796448 2.143837 3.385344 12 H 3.951910 4.092123 3.095786 2.465212 4.275780 13 C 2.901800 3.893798 3.354512 3.424292 2.209370 14 H 3.321141 4.817381 3.966317 4.252583 2.712533 15 O 5.461717 3.226474 4.941239 4.171320 5.268927 16 C 4.890034 3.401035 4.960557 4.491805 4.172329 17 O 5.461256 4.281611 5.861201 5.671826 4.606114 18 C 5.115934 2.648802 4.131629 2.886889 5.159826 19 O 5.835741 3.091688 4.429539 2.996799 6.226881 20 C 4.128962 3.043422 4.208515 3.567547 3.160216 21 H 4.368290 3.908432 4.779810 4.131066 2.725262 22 C 4.300081 2.575798 3.624749 2.314378 3.940558 23 H 5.029266 3.519975 4.249644 2.382825 4.413214 11 12 13 14 15 11 C 0.000000 12 H 1.103451 0.000000 13 C 1.417527 2.133612 0.000000 14 H 2.144319 2.371023 1.101910 0.000000 15 O 5.130095 6.069335 5.527410 6.626744 0.000000 16 C 4.822637 5.878969 4.856508 5.922028 1.432096 17 O 5.879929 6.958479 5.720010 6.730133 2.247366 18 C 4.157227 4.977770 4.853935 5.938730 1.397009 19 O 4.748760 5.377417 5.674160 6.714060 2.247232 20 C 3.482892 4.563153 3.484927 4.556947 2.335908 21 H 3.503528 4.583561 3.193073 4.165795 3.322792 22 C 2.865010 3.806415 3.444133 4.531199 2.367971 23 H 2.789560 3.596636 3.522957 4.524991 3.172813 16 17 18 19 20 16 C 0.000000 17 O 1.221721 0.000000 18 C 2.294241 3.410920 0.000000 19 O 3.435052 4.457394 1.221204 0.000000 20 C 1.454303 2.485959 2.325220 3.530856 0.000000 21 H 2.251537 2.994663 3.311637 4.492929 1.084307 22 C 2.344461 3.556017 1.510216 2.506436 1.419545 23 H 3.181093 4.363917 2.203903 2.930539 2.151766 21 22 23 21 H 0.000000 22 C 2.165120 0.000000 23 H 2.476547 1.111451 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 1.609466 -0.882502 1.274876 2 6 0 2.117067 -1.347045 -0.041272 3 6 0 1.228225 1.211343 -0.061169 4 6 0 1.202903 0.587240 1.314545 5 1 0 0.753050 -1.523456 1.614798 6 1 0 2.458441 -1.055410 1.998417 7 1 0 0.177805 0.694517 1.756535 8 1 0 1.915624 1.153702 1.971397 9 1 0 0.983424 2.297846 -0.052811 10 1 0 2.064643 -2.430134 -0.219583 11 6 0 2.436105 0.890508 -0.763553 12 1 0 3.244932 1.640891 -0.781688 13 6 0 2.867628 -0.458879 -0.811771 14 1 0 3.951000 -0.617301 -0.935915 15 8 0 -2.549255 0.088315 0.142287 16 6 0 -1.903200 -1.139987 -0.210963 17 8 0 -2.525146 -2.157243 0.055446 18 6 0 -1.660078 1.138562 -0.098503 19 8 0 -2.000288 2.265889 0.225118 20 6 0 -0.598350 -0.819055 -0.767172 21 1 0 -0.096272 -1.406929 -1.527463 22 6 0 -0.412870 0.588195 -0.748367 23 1 0 -0.176504 1.060309 -1.726407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3331499 0.6519409 0.5201665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3195251144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007664 -0.000732 -0.005139 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.413848409404E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0009 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 0.001258825 0.002643977 -0.010109085 2 6 0.001493987 -0.007122055 -0.005304154 3 6 -0.005710879 0.004309081 -0.018247605 4 6 0.005978385 -0.007334642 -0.002213967 5 1 0.000033770 -0.000143168 0.000096264 6 1 -0.000481504 -0.000444509 -0.000660080 7 1 -0.000244464 -0.000435390 0.000139464 8 1 -0.000093636 0.000439119 -0.000125808 9 1 -0.000128176 -0.000724574 -0.001240997 10 1 0.002078353 0.000287914 0.003927738 11 6 -0.019934400 -0.036477141 0.009352821 12 1 0.020821835 0.016211838 -0.010113334 13 6 -0.043899928 0.021789788 -0.007314473 14 1 0.028054716 -0.003748831 -0.007195528 15 8 -0.000873645 -0.001283362 0.001141991 16 6 -0.014502110 -0.002391050 0.008355525 17 8 0.001665417 0.003660961 -0.002257622 18 6 -0.006697034 -0.004297694 0.008269393 19 8 0.001215774 -0.001727313 -0.002335839 20 6 0.016530396 0.009891546 0.013353563 21 1 -0.000855537 -0.012542629 0.001982678 22 6 0.013984831 0.015589618 0.021490314 23 1 0.000305026 0.003848515 -0.000991256 ------------------------------------------------------------------- Cartesian Forces: Max 0.043899928 RMS 0.011226530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024820480 RMS 0.005005272 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 --- -0.04025 0.00016 0.00288 0.00420 0.00494 Eigenvalues --- 0.00862 0.01004 0.01116 0.01343 0.02118 Eigenvalues --- 0.02282 0.02491 0.02806 0.02879 0.03005 Eigenvalues --- 0.03070 0.03493 0.03635 0.03716 0.03760 Eigenvalues --- 0.03867 0.04255 0.04392 0.04460 0.04928 Eigenvalues --- 0.05172 0.05568 0.05669 0.06555 0.07118 Eigenvalues --- 0.07184 0.07345 0.09168 0.09239 0.11489 Eigenvalues --- 0.12034 0.13571 0.15079 0.16799 0.20040 Eigenvalues --- 0.25153 0.25661 0.26340 0.27924 0.28793 Eigenvalues --- 0.29010 0.31486 0.31981 0.32105 0.32253 Eigenvalues --- 0.32323 0.32520 0.33535 0.33964 0.35654 Eigenvalues --- 0.37385 0.37957 0.40466 0.40844 0.45705 Eigenvalues --- 0.49314 1.10370 1.11138 Eigenvectors required to have negative eigenvalues: R7 R11 D84 A46 D80 1 -0.62904 -0.57432 -0.16174 0.12142 0.11027 D20 A39 D85 A15 A9 1 -0.10881 0.10450 -0.09985 0.09883 0.09508 RFO step: Lambda0=1.136833269D-02 Lambda=-4.70261681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.05067082 RMS(Int)= 0.00575300 Iteration 2 RMS(Cart)= 0.00576959 RMS(Int)= 0.00121650 Iteration 3 RMS(Cart)= 0.00005584 RMS(Int)= 0.00121494 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00121494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80655 0.00154 0.00000 -0.00261 -0.00271 2.80384 R2 2.88269 0.00026 0.00000 -0.00513 -0.00570 2.87699 R3 2.12106 0.00001 0.00000 0.00067 0.00067 2.12173 R4 2.13310 -0.00009 0.00000 0.00149 0.00149 2.13459 R5 2.07666 0.00030 0.00000 0.00272 0.00272 2.07938 R6 2.63605 -0.00369 0.00000 -0.03260 -0.03166 2.60439 R7 5.40448 -0.02106 0.00000 0.18022 0.17992 5.58440 R8 2.85513 0.00173 0.00000 -0.01092 -0.01119 2.84394 R9 2.10472 -0.00042 0.00000 -0.00141 -0.00141 2.10331 R10 2.70914 -0.00545 0.00000 -0.04394 -0.04354 2.66560 R11 3.56240 -0.02482 0.00000 0.10867 0.10846 3.67086 R12 2.11927 -0.00001 0.00000 0.00091 0.00091 2.12017 R13 2.12147 0.00010 0.00000 0.00321 0.00321 2.12468 R14 2.08522 -0.00065 0.00000 -0.00456 -0.00456 2.08066 R15 2.67874 -0.01213 0.00000 -0.01767 -0.01620 2.66254 R16 2.08231 -0.00081 0.00000 -0.00516 -0.00516 2.07714 R17 2.70627 -0.00222 0.00000 -0.00536 -0.00606 2.70021 R18 2.63996 -0.00163 0.00000 -0.00099 -0.00171 2.63825 R19 2.30872 -0.00185 0.00000 0.00018 0.00018 2.30890 R20 2.74823 -0.00091 0.00000 0.00360 0.00385 2.75209 R21 2.30774 -0.00153 0.00000 0.00023 0.00023 2.30797 R22 2.85390 -0.00280 0.00000 -0.00709 -0.00682 2.84708 R23 2.04904 0.00403 0.00000 0.00267 0.00267 2.05172 R24 2.68255 -0.00039 0.00000 -0.02305 -0.02305 2.65951 R25 2.10034 0.00259 0.00000 -0.00136 -0.00136 2.09898 A1 1.99929 -0.00116 0.00000 0.00964 0.00841 2.00770 A2 1.92895 0.00015 0.00000 0.00153 0.00197 1.93092 A3 1.83700 0.00080 0.00000 -0.00624 -0.00601 1.83100 A4 1.91661 0.00072 0.00000 0.00587 0.00612 1.92273 A5 1.90855 -0.00003 0.00000 -0.00831 -0.00790 1.90065 A6 1.86740 -0.00045 0.00000 -0.00419 -0.00435 1.86305 A7 2.02169 0.00115 0.00000 0.00300 0.00183 2.02352 A8 2.06490 -0.00084 0.00000 0.02452 0.02132 2.08621 A9 1.41282 0.00391 0.00000 -0.02222 -0.02084 1.39198 A10 2.16951 0.00119 0.00000 -0.00097 -0.00321 2.16629 A11 1.66642 0.00194 0.00000 0.01038 0.00892 1.67534 A12 1.82671 -0.01107 0.00000 -0.08941 -0.08798 1.73873 A13 1.97409 0.00153 0.00000 0.01965 0.01839 1.99248 A14 1.94743 0.00018 0.00000 0.03811 0.03616 1.98359 A15 1.75258 0.00594 0.00000 0.00128 0.00304 1.75562 A16 1.99016 0.00363 0.00000 0.03181 0.02883 2.01899 A17 1.70506 -0.00178 0.00000 -0.03464 -0.03519 1.66987 A18 2.07247 -0.00977 0.00000 -0.07002 -0.06950 2.00297 A19 1.94964 0.00102 0.00000 0.01795 0.01660 1.96623 A20 1.92413 -0.00067 0.00000 -0.00130 -0.00075 1.92338 A21 1.90940 0.00007 0.00000 -0.00560 -0.00545 1.90394 A22 1.91205 0.00010 0.00000 0.00491 0.00509 1.91713 A23 1.88987 -0.00061 0.00000 -0.01588 -0.01530 1.87457 A24 1.87700 0.00006 0.00000 -0.00108 -0.00128 1.87572 A25 2.06399 0.00205 0.00000 0.02534 0.02028 2.08427 A26 2.07852 0.00238 0.00000 0.01386 0.01235 2.09087 A27 2.00826 0.00151 0.00000 0.03704 0.03223 2.04049 A28 2.00812 0.00497 0.00000 0.03379 0.03204 2.04016 A29 2.09405 0.00127 0.00000 0.02721 0.02186 2.11591 A30 2.02638 0.00068 0.00000 0.02634 0.02021 2.04660 A31 1.89141 0.00008 0.00000 -0.00835 -0.00884 1.88257 A32 2.01607 -0.00312 0.00000 -0.01064 -0.01091 2.00516 A33 1.88581 0.00057 0.00000 0.00406 0.00463 1.89044 A34 2.38024 0.00256 0.00000 0.00660 0.00631 2.38655 A35 2.06122 -0.00273 0.00000 -0.01000 -0.01032 2.05090 A36 1.90269 -0.00016 0.00000 0.00115 0.00171 1.90440 A37 2.31926 0.00289 0.00000 0.00890 0.00858 2.32784 A38 2.36611 -0.00557 0.00000 -0.05179 -0.05208 2.31403 A39 1.20064 0.00098 0.00000 -0.03984 -0.03892 1.16171 A40 1.62642 0.00222 0.00000 0.00641 0.00551 1.63193 A41 2.17000 -0.00027 0.00000 0.01073 0.00631 2.17631 A42 1.90809 -0.00142 0.00000 -0.00393 -0.00440 1.90369 A43 2.07860 0.00418 0.00000 0.05416 0.05164 2.13023 A44 2.02818 -0.00657 0.00000 -0.04816 -0.04894 1.97925 A45 2.03339 0.00023 0.00000 -0.01345 -0.01453 2.01886 A46 1.56603 0.00357 0.00000 -0.01349 -0.01251 1.55352 A47 1.83285 0.00082 0.00000 0.00604 0.00572 1.83858 A48 1.98176 0.00106 0.00000 0.02818 0.02675 2.00851 A49 2.02331 0.00097 0.00000 0.04124 0.04023 2.06353 D1 -2.76079 0.00054 0.00000 0.00894 0.00937 -2.75142 D2 0.61789 -0.00609 0.00000 -0.10488 -0.10476 0.51314 D3 -1.15970 0.00442 0.00000 0.00948 0.00909 -1.15062 D4 -0.58485 0.00073 0.00000 0.02551 0.02586 -0.55899 D5 2.79383 -0.00591 0.00000 -0.08831 -0.08826 2.70557 D6 1.01624 0.00461 0.00000 0.02605 0.02558 1.04182 D7 1.42550 0.00070 0.00000 0.01796 0.01847 1.44397 D8 -1.47900 -0.00593 0.00000 -0.09586 -0.09565 -1.57465 D9 3.02659 0.00459 0.00000 0.01850 0.01819 3.04478 D10 0.13754 -0.00023 0.00000 0.00048 0.00067 0.13821 D11 2.26781 0.00012 0.00000 0.01811 0.01824 2.28605 D12 -1.95470 -0.00016 0.00000 0.01263 0.01296 -1.94175 D13 -2.04491 -0.00012 0.00000 -0.01366 -0.01355 -2.05846 D14 0.08536 0.00023 0.00000 0.00397 0.00402 0.08938 D15 2.14603 -0.00005 0.00000 -0.00151 -0.00126 2.14477 D16 2.19420 0.00003 0.00000 -0.00713 -0.00719 2.18701 D17 -1.95872 0.00037 0.00000 0.01050 0.01038 -1.94834 D18 0.10196 0.00009 0.00000 0.00501 0.00510 0.10705 D19 -0.65437 0.00445 0.00000 0.10444 0.10528 -0.54909 D20 1.89630 0.01661 0.00000 0.26330 0.26434 2.16064 D21 2.74601 -0.00275 0.00000 -0.02083 -0.01988 2.72613 D22 -0.98650 0.00941 0.00000 0.13804 0.13918 -0.84732 D23 0.87264 0.00295 0.00000 0.03731 0.03753 0.91017 D24 -2.85988 0.01511 0.00000 0.19617 0.19659 -2.66328 D25 -0.83460 0.00300 0.00000 0.04681 0.04767 -0.78693 D26 -2.89279 0.00302 0.00000 0.07450 0.07486 -2.81792 D27 1.29510 -0.00043 0.00000 0.01204 0.01343 1.30852 D28 1.17850 0.00403 0.00000 0.04781 0.04763 1.22613 D29 -0.87970 0.00406 0.00000 0.07550 0.07483 -0.80487 D30 -2.97500 0.00060 0.00000 0.01304 0.01339 -2.96161 D31 -2.87743 0.00254 0.00000 0.02211 0.02203 -2.85540 D32 1.34756 0.00256 0.00000 0.04980 0.04922 1.39678 D33 -0.74774 -0.00089 0.00000 -0.01266 -0.01222 -0.75996 D34 -3.09234 -0.00185 0.00000 -0.01520 -0.01486 -3.10720 D35 1.05365 -0.00175 0.00000 -0.02907 -0.02899 1.02465 D36 -0.98865 -0.00153 0.00000 -0.02148 -0.02160 -1.01024 D37 -0.82076 0.00471 0.00000 0.08047 0.08091 -0.73985 D38 -2.95796 0.00481 0.00000 0.06660 0.06678 -2.89118 D39 1.28293 0.00503 0.00000 0.07419 0.07418 1.35711 D40 1.39167 -0.00314 0.00000 0.01748 0.01812 1.40979 D41 -0.74553 -0.00304 0.00000 0.00362 0.00400 -0.74154 D42 -2.78783 -0.00282 0.00000 0.01120 0.01139 -2.77644 D43 -1.73516 -0.01558 0.00000 -0.23939 -0.24010 -1.97526 D44 0.85057 -0.00372 0.00000 -0.08162 -0.08250 0.76807 D45 0.52803 -0.01006 0.00000 -0.14907 -0.14813 0.37989 D46 3.11376 0.00179 0.00000 0.00870 0.00946 3.12323 D47 2.52311 -0.01677 0.00000 -0.22216 -0.22268 2.30043 D48 -1.17434 -0.00491 0.00000 -0.06438 -0.06509 -1.23942 D49 1.18144 -0.00179 0.00000 -0.01717 -0.01678 1.16467 D50 -0.99356 0.00301 0.00000 0.03223 0.03129 -0.96227 D51 -3.07210 -0.00020 0.00000 -0.00388 -0.00387 -3.07596 D52 -0.83105 -0.00431 0.00000 -0.02872 -0.02736 -0.85841 D53 -3.00606 0.00049 0.00000 0.02067 0.02071 -2.98535 D54 1.19860 -0.00272 0.00000 -0.01544 -0.01446 1.18414 D55 -2.97550 -0.00250 0.00000 -0.00682 -0.00691 -2.98241 D56 1.13268 0.00230 0.00000 0.04257 0.04116 1.17384 D57 -0.94585 -0.00090 0.00000 0.00646 0.00600 -0.93986 D58 -0.10354 -0.00067 0.00000 -0.01015 -0.00994 -0.11348 D59 -2.67779 -0.01247 0.00000 -0.16282 -0.16292 -2.84070 D60 2.49925 0.01097 0.00000 0.13946 0.14033 2.63958 D61 -0.07499 -0.00083 0.00000 -0.01321 -0.01265 -0.08764 D62 3.03712 -0.00116 0.00000 -0.01563 -0.01529 3.02183 D63 -0.06317 -0.00145 0.00000 -0.01608 -0.01596 -0.07913 D64 -3.05962 0.00162 0.00000 0.02544 0.02533 -3.03429 D65 0.08563 0.00132 0.00000 0.01252 0.01248 0.09811 D66 2.04312 -0.00207 0.00000 -0.02697 -0.02652 2.01659 D67 -2.59836 -0.00500 0.00000 -0.11909 -0.11828 -2.71664 D68 0.01463 0.00102 0.00000 0.01365 0.01356 0.02820 D69 -1.04444 -0.00223 0.00000 -0.02691 -0.02677 -1.07120 D70 0.59728 -0.00515 0.00000 -0.11903 -0.11853 0.47875 D71 -3.07292 0.00086 0.00000 0.01372 0.01332 -3.05960 D72 -2.34967 0.00333 0.00000 0.04526 0.04498 -2.30469 D73 -0.07523 -0.00070 0.00000 -0.00474 -0.00482 -0.08005 D74 2.15248 0.00187 0.00000 0.07175 0.07244 2.22493 D75 0.79634 0.00299 0.00000 0.02977 0.02935 0.82569 D76 3.07078 -0.00104 0.00000 -0.02023 -0.02045 3.05033 D77 -0.98470 0.00154 0.00000 0.05626 0.05682 -0.92788 D78 -0.15455 -0.00229 0.00000 -0.01679 -0.01665 -0.17120 D79 -2.42594 0.00573 0.00000 0.05367 0.05430 -2.37164 D80 1.65502 0.00303 0.00000 -0.01636 -0.01685 1.63817 D81 2.30680 -0.00822 0.00000 -0.07601 -0.07638 2.23042 D82 0.03541 -0.00020 0.00000 -0.00554 -0.00543 0.02998 D83 -2.16681 -0.00290 0.00000 -0.07558 -0.07659 -2.24340 D84 -1.33159 -0.00400 0.00000 0.03485 0.03615 -1.29544 D85 2.68021 0.00402 0.00000 0.10531 0.10710 2.78731 D86 0.47799 0.00132 0.00000 0.03528 0.03595 0.51393 Item Value Threshold Converged? Maximum Force 0.024820 0.000450 NO RMS Force 0.005005 0.000300 NO Maximum Displacement 0.300334 0.001800 NO RMS Displacement 0.054002 0.001200 NO Predicted change in Energy=-2.614336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439860 -0.999985 0.552812 2 6 0 -0.045158 -1.056509 1.055860 3 6 0 -0.848461 1.428885 0.238619 4 6 0 -1.938692 0.392488 0.192245 5 1 0 -1.575275 -1.696884 -0.317023 6 1 0 -2.070081 -1.407131 1.397206 7 1 0 -2.412223 0.383092 -0.824831 8 1 0 -2.728864 0.702352 0.929628 9 1 0 -1.192940 2.462873 0.012740 10 1 0 0.461544 -2.028684 0.961425 11 6 0 0.008322 1.299504 1.351683 12 1 0 0.009153 2.080995 2.127286 13 6 0 0.478595 0.026069 1.728986 14 1 0 0.891660 -0.078230 2.742243 15 8 0 -0.849173 0.440530 -3.578905 16 6 0 -0.101268 -0.633612 -3.005686 17 8 0 -0.106776 -1.668246 -3.655558 18 6 0 -0.875855 1.485502 -2.653473 19 8 0 -1.569625 2.455328 -2.917592 20 6 0 0.434777 -0.186956 -1.727372 21 1 0 1.315061 -0.603121 -1.247059 22 6 0 0.002068 1.129545 -1.481973 23 1 0 0.764500 1.892263 -1.216112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483728 0.000000 3 C 2.519500 2.736852 0.000000 4 C 1.522440 2.535921 1.504949 0.000000 5 H 1.122772 2.153171 3.256904 2.181032 0.000000 6 H 1.129578 2.083211 3.298130 2.169751 1.807587 7 H 2.180892 3.348499 2.161009 1.121947 2.298837 8 H 2.168288 3.211200 2.131023 1.124331 2.939598 9 H 3.513408 3.845979 1.113023 2.207909 4.190286 10 H 2.200119 1.100359 3.767405 3.494974 2.427581 11 C 2.832504 2.375114 1.410577 2.440868 3.777658 12 H 3.751139 3.315845 2.174353 3.223280 4.770474 13 C 2.473185 1.378184 2.439296 2.887752 3.372403 14 H 3.328547 2.162994 3.401110 3.838614 4.250284 15 O 4.415323 4.936458 3.943391 3.925676 3.966816 16 C 3.819550 4.083889 3.916338 3.828286 3.245328 17 O 4.464758 4.751366 5.030600 4.733723 3.647345 18 C 4.095852 4.572858 2.892776 3.228376 4.009459 19 O 4.898952 5.517728 3.396371 3.750014 4.899372 20 C 3.061784 2.955138 2.850046 3.107095 2.882581 21 H 3.314608 2.712783 3.319204 3.694555 3.227278 22 C 3.279390 3.349874 1.942534 2.666984 3.440031 23 H 4.043933 3.809548 2.220947 3.397063 4.377771 6 7 8 9 10 6 H 0.000000 7 H 2.873918 0.000000 8 H 2.258880 1.811164 0.000000 9 H 4.202743 2.552188 2.509816 0.000000 10 H 2.642983 4.155227 4.199794 4.879693 0.000000 11 C 3.412873 3.381725 2.833180 2.142249 3.381501 12 H 4.125924 4.178628 3.291166 2.462147 4.295736 13 C 2.942769 3.873794 3.374037 3.417243 2.193502 14 H 3.513831 4.883900 4.123478 4.272347 2.675926 15 O 5.446663 3.167230 4.891693 4.136177 5.331941 16 C 4.884671 3.336214 4.916885 4.459917 4.242753 17 O 5.427077 4.187611 5.789561 5.630480 4.665772 18 C 5.118739 2.630525 4.109206 2.857357 5.215901 19 O 5.812617 3.063296 4.383818 2.954453 6.267278 20 C 4.186422 3.040550 4.226008 3.563573 3.259188 21 H 4.370098 3.878600 4.774469 4.156619 2.763715 22 C 4.360985 2.611096 3.668283 2.332375 4.019418 23 H 5.074473 3.538681 4.268920 2.380598 4.495250 11 12 13 14 15 11 C 0.000000 12 H 1.101039 0.000000 13 C 1.408954 2.145167 0.000000 14 H 2.147579 2.412311 1.099177 0.000000 15 O 5.077778 5.999038 5.487117 6.576969 0.000000 16 C 4.768187 5.807640 4.815448 5.859440 1.428889 17 O 5.821791 6.892861 5.675093 6.667599 2.236955 18 C 4.105806 4.898317 4.813567 5.889237 1.396103 19 O 4.696015 5.299383 5.629138 6.671624 2.239597 20 C 3.445578 4.492566 3.463194 4.494221 2.338898 21 H 3.475775 4.505117 3.154742 4.045900 3.348227 22 C 2.838755 3.732567 3.428556 4.482643 2.365688 23 H 2.741667 3.432852 3.498289 4.423526 3.208467 16 17 18 19 20 16 C 0.000000 17 O 1.221815 0.000000 18 C 2.283568 3.397320 0.000000 19 O 3.421313 4.437160 1.221326 0.000000 20 C 1.456342 2.491064 2.317873 3.523623 0.000000 21 H 2.258248 2.992821 3.337732 4.523959 1.085722 22 C 2.332617 3.544567 1.506608 2.507772 1.407350 23 H 3.214369 4.403095 2.218609 2.942824 2.166393 21 22 23 21 H 0.000000 22 C 2.186611 0.000000 23 H 2.555585 1.110731 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 1.617404 -0.899360 1.280619 2 6 0 2.192737 -1.330513 -0.017282 3 6 0 1.225653 1.229766 -0.008269 4 6 0 1.170184 0.554868 1.335721 5 1 0 0.773764 -1.575468 1.583548 6 1 0 2.445982 -1.056062 2.032184 7 1 0 0.131779 0.625263 1.754676 8 1 0 1.851878 1.123282 2.025880 9 1 0 0.936651 2.304469 0.009365 10 1 0 2.167649 -2.411855 -0.219419 11 6 0 2.385504 0.920773 -0.749213 12 1 0 3.124511 1.711428 -0.951747 13 6 0 2.842660 -0.410504 -0.811368 14 1 0 3.879252 -0.572083 -1.139332 15 8 0 -2.539075 0.066515 0.146669 16 6 0 -1.881225 -1.144019 -0.232227 17 8 0 -2.483735 -2.167815 0.053531 18 6 0 -1.663734 1.125410 -0.101570 19 8 0 -2.005786 2.238350 0.267213 20 6 0 -0.598507 -0.800034 -0.829923 21 1 0 -0.055971 -1.426135 -1.531666 22 6 0 -0.434399 0.597257 -0.794144 23 1 0 -0.164404 1.118889 -1.736867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238236 0.6545118 0.5247681 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4332121495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006708 -0.000254 -0.005298 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.141555271767E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0003 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 0.001353890 -0.000577473 -0.007692870 2 6 0.002955605 -0.002974527 -0.004064019 3 6 -0.012085639 0.007298098 0.008749860 4 6 0.006299701 -0.005243429 -0.006610659 5 1 0.000206739 0.000540512 -0.000089162 6 1 -0.000499282 -0.000689160 -0.001079657 7 1 -0.000427074 -0.000465400 0.000256451 8 1 -0.000042754 0.000681102 -0.000588199 9 1 -0.000284630 -0.001939661 -0.001698235 10 1 -0.000311555 0.000053470 0.006866931 11 6 -0.024294725 -0.006825783 0.003526030 12 1 0.018457802 0.011436573 -0.010314360 13 6 -0.027235529 -0.003982021 0.004193362 14 1 0.022794158 -0.003035772 -0.008437081 15 8 -0.000377798 -0.002377163 0.001064290 16 6 -0.015980755 -0.007268700 0.002157432 17 8 0.003219103 0.003526119 -0.000375694 18 6 -0.009157316 0.000454796 0.005798057 19 8 0.002212329 -0.000997506 -0.001142884 20 6 0.014759959 0.017393118 0.009143423 21 1 -0.003113805 -0.009728212 0.002101987 22 6 0.025489239 0.003196196 -0.004586723 23 1 -0.003937663 0.001524824 0.002821722 ------------------------------------------------------------------- Cartesian Forces: Max 0.027235529 RMS 0.008537312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014223761 RMS 0.003628498 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 --- -0.05315 -0.00227 0.00262 0.00407 0.00588 Eigenvalues --- 0.00860 0.01008 0.01035 0.01685 0.02196 Eigenvalues --- 0.02346 0.02467 0.02756 0.02810 0.02940 Eigenvalues --- 0.03049 0.03539 0.03614 0.03665 0.03733 Eigenvalues --- 0.03822 0.04153 0.04232 0.04340 0.04725 Eigenvalues --- 0.05054 0.05505 0.05725 0.06515 0.06725 Eigenvalues --- 0.07168 0.07338 0.09079 0.09214 0.11448 Eigenvalues --- 0.11814 0.13402 0.15076 0.16619 0.19987 Eigenvalues --- 0.25061 0.25586 0.26303 0.27794 0.28749 Eigenvalues --- 0.28987 0.31465 0.31972 0.32089 0.32252 Eigenvalues --- 0.32321 0.32517 0.33510 0.33950 0.35628 Eigenvalues --- 0.37369 0.37922 0.40467 0.40842 0.45644 Eigenvalues --- 0.49298 1.10368 1.11132 Eigenvectors required to have negative eigenvalues: R11 R7 D20 D43 D84 1 -0.62373 -0.53735 -0.14343 0.14253 -0.13842 A46 D74 D80 D85 D83 1 0.11700 -0.11164 0.11050 -0.10698 0.10492 RFO step: Lambda0=7.352043795D-04 Lambda=-3.75346324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.05291762 RMS(Int)= 0.00326570 Iteration 2 RMS(Cart)= 0.00549293 RMS(Int)= 0.00059300 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00059299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80384 0.00222 0.00000 0.00343 0.00337 2.80721 R2 2.87699 0.00233 0.00000 -0.00132 -0.00192 2.87508 R3 2.12173 -0.00029 0.00000 -0.00004 -0.00004 2.12169 R4 2.13459 -0.00028 0.00000 -0.00216 -0.00216 2.13243 R5 2.07938 -0.00078 0.00000 0.00213 0.00213 2.08150 R6 2.60439 -0.00374 0.00000 -0.00039 -0.00075 2.60364 R7 5.58440 -0.00979 0.00000 -0.23619 -0.23595 5.34846 R8 2.84394 0.00099 0.00000 -0.00081 -0.00120 2.84274 R9 2.10331 -0.00137 0.00000 -0.00483 -0.00483 2.09848 R10 2.66560 -0.00618 0.00000 -0.02708 -0.02677 2.63884 R11 3.67086 -0.00235 0.00000 0.02228 0.02229 3.69315 R12 2.12017 -0.00005 0.00000 0.00053 0.00053 2.12070 R13 2.12468 -0.00017 0.00000 0.00038 0.00038 2.12505 R14 2.08066 0.00087 0.00000 -0.00455 -0.00455 2.07611 R15 2.66254 0.00915 0.00000 0.00024 0.00024 2.66277 R16 2.07714 0.00108 0.00000 -0.00345 -0.00345 2.07370 R17 2.70021 -0.00160 0.00000 -0.01254 -0.01336 2.68685 R18 2.63825 0.00045 0.00000 0.00286 0.00240 2.64065 R19 2.30890 -0.00280 0.00000 -0.00195 -0.00195 2.30695 R20 2.75209 0.00392 0.00000 0.02119 0.02110 2.77319 R21 2.30797 -0.00180 0.00000 -0.00181 -0.00181 2.30616 R22 2.84708 0.00030 0.00000 -0.00545 -0.00489 2.84219 R23 2.05172 0.00213 0.00000 0.00515 0.00515 2.05686 R24 2.65951 -0.00491 0.00000 -0.00630 -0.00483 2.65468 R25 2.09898 -0.00098 0.00000 -0.00718 -0.00718 2.09180 A1 2.00770 -0.00030 0.00000 -0.01239 -0.01249 1.99521 A2 1.93092 -0.00055 0.00000 -0.00324 -0.00295 1.92797 A3 1.83100 0.00119 0.00000 0.01277 0.01255 1.84354 A4 1.92273 0.00051 0.00000 0.00538 0.00529 1.92801 A5 1.90065 -0.00054 0.00000 0.00087 0.00101 1.90166 A6 1.86305 -0.00030 0.00000 -0.00244 -0.00245 1.86060 A7 2.02352 0.00063 0.00000 0.00514 0.00426 2.02778 A8 2.08621 0.00076 0.00000 0.00671 0.00717 2.09338 A9 1.39198 0.00122 0.00000 0.04423 0.04494 1.43692 A10 2.16629 -0.00091 0.00000 -0.01450 -0.01435 2.15194 A11 1.67534 0.00186 0.00000 0.01528 0.01496 1.69030 A12 1.73873 -0.00624 0.00000 -0.03231 -0.03296 1.70577 A13 1.99248 0.00102 0.00000 0.00092 0.00016 1.99264 A14 1.98359 0.00302 0.00000 0.03016 0.03020 2.01379 A15 1.75562 0.00067 0.00000 0.01048 0.01068 1.76630 A16 2.01899 0.00150 0.00000 0.01857 0.01708 2.03607 A17 1.66987 -0.00062 0.00000 -0.00070 -0.00057 1.66930 A18 2.00297 -0.00713 0.00000 -0.07411 -0.07392 1.92905 A19 1.96623 0.00151 0.00000 0.00817 0.00777 1.97400 A20 1.92338 -0.00106 0.00000 -0.00582 -0.00544 1.91795 A21 1.90394 0.00037 0.00000 0.00440 0.00425 1.90819 A22 1.91713 0.00050 0.00000 0.00440 0.00425 1.92139 A23 1.87457 -0.00137 0.00000 -0.01002 -0.00963 1.86493 A24 1.87572 -0.00001 0.00000 -0.00163 -0.00169 1.87404 A25 2.08427 0.00194 0.00000 0.01402 0.01277 2.09704 A26 2.09087 -0.00114 0.00000 -0.01506 -0.01503 2.07584 A27 2.04049 0.00229 0.00000 0.02632 0.02538 2.06588 A28 2.04016 0.00209 0.00000 0.01513 0.01426 2.05442 A29 2.11591 0.00066 0.00000 0.00096 -0.00020 2.11571 A30 2.04660 0.00091 0.00000 0.01532 0.01422 2.06082 A31 1.88257 -0.00025 0.00000 -0.00279 -0.00301 1.87956 A32 2.00516 -0.00027 0.00000 0.00228 0.00222 2.00738 A33 1.89044 0.00018 0.00000 0.00811 0.00825 1.89869 A34 2.38655 0.00012 0.00000 -0.01001 -0.01011 2.37644 A35 2.05090 -0.00053 0.00000 -0.00557 -0.00612 2.04478 A36 1.90440 -0.00089 0.00000 -0.00130 -0.00022 1.90418 A37 2.32784 0.00141 0.00000 0.00677 0.00621 2.33405 A38 2.31403 -0.00655 0.00000 -0.08304 -0.08440 2.22963 A39 1.16171 0.00025 0.00000 0.03786 0.03700 1.19872 A40 1.63193 0.00355 0.00000 0.04394 0.04379 1.67572 A41 2.17631 -0.00068 0.00000 -0.01704 -0.01642 2.15989 A42 1.90369 -0.00125 0.00000 -0.01595 -0.01540 1.88830 A43 2.13023 0.00378 0.00000 0.04035 0.03883 2.16907 A44 1.97925 -0.00666 0.00000 -0.05493 -0.05613 1.92312 A45 2.01886 -0.00057 0.00000 -0.02903 -0.02928 1.98958 A46 1.55352 0.00185 0.00000 0.02194 0.02255 1.57607 A47 1.83858 0.00206 0.00000 0.01153 0.00998 1.84856 A48 2.00851 0.00083 0.00000 0.02262 0.02247 2.03098 A49 2.06353 0.00163 0.00000 0.02169 0.02131 2.08484 D1 -2.75142 -0.00020 0.00000 -0.03099 -0.03123 -2.78266 D2 0.51314 -0.00427 0.00000 -0.00719 -0.00711 0.50602 D3 -1.15062 0.00237 0.00000 0.00662 0.00664 -1.14397 D4 -0.55899 -0.00021 0.00000 -0.03628 -0.03637 -0.59536 D5 2.70557 -0.00427 0.00000 -0.01248 -0.01225 2.69332 D6 1.04182 0.00236 0.00000 0.00133 0.00150 1.04332 D7 1.44397 -0.00017 0.00000 -0.03378 -0.03387 1.41010 D8 -1.57465 -0.00424 0.00000 -0.00998 -0.00975 -1.58441 D9 3.04478 0.00240 0.00000 0.00383 0.00400 3.04878 D10 0.13821 -0.00130 0.00000 -0.02373 -0.02322 0.11498 D11 2.28605 -0.00037 0.00000 -0.01652 -0.01621 2.26984 D12 -1.94175 -0.00078 0.00000 -0.01928 -0.01891 -1.96066 D13 -2.05846 -0.00074 0.00000 -0.01407 -0.01382 -2.07229 D14 0.08938 0.00018 0.00000 -0.00686 -0.00681 0.08257 D15 2.14477 -0.00022 0.00000 -0.00962 -0.00951 2.13526 D16 2.18701 -0.00036 0.00000 -0.01469 -0.01447 2.17254 D17 -1.94834 0.00057 0.00000 -0.00748 -0.00745 -1.95579 D18 0.10705 0.00016 0.00000 -0.01023 -0.01015 0.09690 D19 -0.54909 0.00449 0.00000 0.00815 0.00797 -0.54113 D20 2.16064 0.01401 0.00000 0.09178 0.09165 2.25229 D21 2.72613 -0.00006 0.00000 0.03238 0.03234 2.75847 D22 -0.84732 0.00946 0.00000 0.11601 0.11603 -0.73129 D23 0.91017 0.00254 0.00000 0.04212 0.04220 0.95236 D24 -2.66328 0.01206 0.00000 0.12575 0.12588 -2.53740 D25 -0.78693 0.00178 0.00000 0.01664 0.01625 -0.77067 D26 -2.81792 0.00232 0.00000 0.00674 0.00731 -2.81062 D27 1.30852 -0.00012 0.00000 -0.00889 -0.00940 1.29912 D28 1.22613 0.00218 0.00000 0.02092 0.02099 1.24712 D29 -0.80487 0.00272 0.00000 0.01101 0.01204 -0.79283 D30 -2.96161 0.00028 0.00000 -0.00461 -0.00467 -2.96628 D31 -2.85540 0.00018 0.00000 0.00193 0.00189 -2.85351 D32 1.39678 0.00071 0.00000 -0.00797 -0.00706 1.38972 D33 -0.75996 -0.00173 0.00000 -0.02360 -0.02377 -0.78372 D34 -3.10720 -0.00244 0.00000 -0.03157 -0.03121 -3.13841 D35 1.02465 -0.00249 0.00000 -0.03304 -0.03284 0.99181 D36 -1.01024 -0.00198 0.00000 -0.02782 -0.02769 -1.03793 D37 -0.73985 0.00426 0.00000 0.03093 0.03132 -0.70853 D38 -2.89118 0.00421 0.00000 0.02946 0.02968 -2.86150 D39 1.35711 0.00472 0.00000 0.03468 0.03484 1.39195 D40 1.40979 -0.00236 0.00000 -0.03622 -0.03591 1.37388 D41 -0.74154 -0.00241 0.00000 -0.03769 -0.03754 -0.77908 D42 -2.77644 -0.00189 0.00000 -0.03247 -0.03239 -2.80882 D43 -1.97526 -0.01422 0.00000 -0.11270 -0.11306 -2.08832 D44 0.76807 -0.00499 0.00000 -0.03554 -0.03563 0.73244 D45 0.37989 -0.00762 0.00000 -0.05720 -0.05647 0.32342 D46 3.12323 0.00162 0.00000 0.01997 0.02096 -3.13900 D47 2.30043 -0.01227 0.00000 -0.09612 -0.09577 2.20465 D48 -1.23942 -0.00304 0.00000 -0.01895 -0.01834 -1.25777 D49 1.16467 -0.00095 0.00000 -0.04542 -0.04453 1.12013 D50 -0.96227 0.00224 0.00000 0.00808 0.00703 -0.95524 D51 -3.07596 -0.00049 0.00000 -0.02094 -0.02118 -3.09715 D52 -0.85841 -0.00198 0.00000 -0.04830 -0.04673 -0.90514 D53 -2.98535 0.00121 0.00000 0.00520 0.00484 -2.98052 D54 1.18414 -0.00152 0.00000 -0.02383 -0.02338 1.16076 D55 -2.98241 -0.00050 0.00000 -0.03989 -0.03853 -3.02094 D56 1.17384 0.00269 0.00000 0.01361 0.01304 1.18687 D57 -0.93986 -0.00004 0.00000 -0.01541 -0.01518 -0.95504 D58 -0.11348 0.00029 0.00000 0.01378 0.01406 -0.09942 D59 -2.84070 -0.00876 0.00000 -0.06282 -0.06329 -2.90399 D60 2.63958 0.00925 0.00000 0.08662 0.08751 2.72709 D61 -0.08764 0.00019 0.00000 0.01002 0.01016 -0.07748 D62 3.02183 -0.00067 0.00000 0.00285 0.00364 3.02547 D63 -0.07913 -0.00132 0.00000 -0.00434 -0.00390 -0.08303 D64 -3.03429 0.00165 0.00000 0.01215 0.01187 -3.02243 D65 0.09811 0.00123 0.00000 0.00369 0.00355 0.10166 D66 2.01659 -0.00017 0.00000 -0.01160 -0.01012 2.00647 D67 -2.71664 -0.00483 0.00000 -0.02554 -0.02490 -2.74154 D68 0.02820 0.00085 0.00000 0.00321 0.00267 0.03087 D69 -1.07120 -0.00101 0.00000 -0.02176 -0.02061 -1.09181 D70 0.47875 -0.00566 0.00000 -0.03570 -0.03539 0.44336 D71 -3.05960 0.00001 0.00000 -0.00695 -0.00782 -3.06741 D72 -2.30469 0.00289 0.00000 0.06349 0.06266 -2.24203 D73 -0.08005 -0.00079 0.00000 -0.00224 -0.00238 -0.08244 D74 2.22493 0.00389 0.00000 0.05527 0.05578 2.28071 D75 0.82569 0.00236 0.00000 0.05307 0.05232 0.87800 D76 3.05033 -0.00133 0.00000 -0.01267 -0.01272 3.03760 D77 -0.92788 0.00336 0.00000 0.04485 0.04544 -0.88244 D78 -0.17120 -0.00137 0.00000 -0.00498 -0.00371 -0.17491 D79 -2.37164 0.00608 0.00000 0.07764 0.07945 -2.29219 D80 1.63817 0.00167 0.00000 0.01759 0.01865 1.65682 D81 2.23042 -0.00748 0.00000 -0.08311 -0.08325 2.14716 D82 0.02998 -0.00003 0.00000 -0.00050 -0.00010 0.02988 D83 -2.24340 -0.00444 0.00000 -0.06055 -0.06089 -2.30429 D84 -1.29544 -0.00315 0.00000 -0.07036 -0.07058 -1.36602 D85 2.78731 0.00431 0.00000 0.01226 0.01257 2.79988 D86 0.51393 -0.00011 0.00000 -0.04779 -0.04822 0.46571 Item Value Threshold Converged? Maximum Force 0.014224 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.273216 0.001800 NO RMS Displacement 0.056797 0.001200 NO Predicted change in Energy=-1.783863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465145 -1.002739 0.498355 2 6 0 -0.062008 -1.053597 0.983498 3 6 0 -0.884980 1.441685 0.249533 4 6 0 -1.963743 0.396362 0.168732 5 1 0 -1.600921 -1.685563 -0.382490 6 1 0 -2.091713 -1.427496 1.335230 7 1 0 -2.432519 0.404276 -0.850866 8 1 0 -2.759508 0.691387 0.906490 9 1 0 -1.230507 2.470690 0.015222 10 1 0 0.446487 -2.027022 0.898988 11 6 0 0.000159 1.306786 1.321119 12 1 0 0.089636 2.108244 2.067208 13 6 0 0.471709 0.022496 1.658380 14 1 0 0.975899 -0.105284 2.624634 15 8 0 -0.869623 0.394261 -3.488180 16 6 0 -0.104895 -0.650411 -2.900459 17 8 0 -0.119951 -1.707463 -3.510978 18 6 0 -0.871632 1.471483 -2.598101 19 8 0 -1.587188 2.420747 -2.874090 20 6 0 0.479882 -0.160332 -1.646887 21 1 0 1.366478 -0.590236 -1.184453 22 6 0 0.044310 1.160111 -1.446505 23 1 0 0.781202 1.941681 -1.179231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485511 0.000000 3 C 2.524622 2.728080 0.000000 4 C 1.521426 2.526424 1.504312 0.000000 5 H 1.122751 2.152570 3.269818 2.184010 0.000000 6 H 1.128435 2.093614 3.296534 2.168767 1.805003 7 H 2.176213 3.333107 2.163786 1.122227 2.297468 8 H 2.170718 3.213628 2.123297 1.124530 2.941715 9 H 3.514709 3.837126 1.110468 2.205455 4.191637 10 H 2.205447 1.101484 3.771807 3.495036 2.439397 11 C 2.856215 2.385216 1.396412 2.452300 3.797353 12 H 3.815346 3.345843 2.167515 3.278889 4.822031 13 C 2.479550 1.377786 2.416516 2.879279 3.373190 14 H 3.359343 2.160989 3.390735 3.863236 4.263810 15 O 4.265995 4.769113 3.881731 3.817082 3.808645 16 C 3.677818 3.905063 3.861069 3.737778 3.106413 17 O 4.287299 4.542160 4.964257 4.622329 3.461386 18 C 4.007752 4.456385 2.847822 3.162904 3.925269 19 O 4.807134 5.410936 3.347937 3.674057 4.803129 20 C 3.015765 2.830281 2.832970 3.094784 2.873112 21 H 3.319651 2.637287 3.354711 3.727580 3.263179 22 C 3.277019 3.288878 1.954331 2.687858 3.454964 23 H 4.065708 3.789471 2.251117 3.426330 4.412053 6 7 8 9 10 6 H 0.000000 7 H 2.872377 0.000000 8 H 2.262616 1.810429 0.000000 9 H 4.204752 2.542637 2.509605 0.000000 10 H 2.644277 4.154741 4.203357 4.880856 0.000000 11 C 3.442735 3.383779 2.857690 2.138826 3.389938 12 H 4.218476 4.216625 3.387089 2.466737 4.311903 13 C 2.962775 3.857021 3.384304 3.404579 2.185827 14 H 3.580650 4.894493 4.188074 4.279357 2.636514 15 O 5.298829 3.065644 4.793023 4.088474 5.180927 16 C 4.742612 3.275825 4.831175 4.416952 4.078587 17 O 5.239462 4.108967 5.677655 5.578923 4.457664 18 C 5.036245 2.574516 4.056450 2.820756 5.119239 19 O 5.725547 2.978956 4.319468 2.911674 6.176941 20 C 4.136644 3.071565 4.211746 3.551100 3.157075 21 H 4.359918 3.941156 4.799829 4.189608 2.692853 22 C 4.358480 2.657208 3.690214 2.340816 3.977549 23 H 5.091906 3.577630 4.295357 2.398654 4.492397 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 C 1.409079 2.159506 0.000000 14 H 2.155263 2.448651 1.097352 0.000000 15 O 4.971779 5.892390 5.331460 6.404841 0.000000 16 C 4.654393 5.685573 4.644167 5.656141 1.421818 17 O 5.696427 6.761636 5.483163 6.435340 2.231540 18 C 4.018387 4.805686 4.692734 5.759906 1.397373 19 O 4.621727 5.227411 5.525753 6.571622 2.235766 20 C 3.345389 4.369581 3.310329 4.300576 2.349277 21 H 3.426866 4.414230 3.042655 3.859646 3.358056 22 C 2.771859 3.639669 3.334238 4.363857 2.364369 23 H 2.695342 3.323458 3.439635 4.324044 3.232798 16 17 18 19 20 16 C 0.000000 17 O 1.220786 0.000000 18 C 2.276343 3.391764 0.000000 19 O 3.410264 4.427248 1.220366 0.000000 20 C 1.467510 2.495646 2.322546 3.527149 0.000000 21 H 2.261247 2.978319 3.355327 4.543681 1.088446 22 C 2.326851 3.537232 1.504020 2.507786 1.404794 23 H 3.235234 4.423276 2.228483 2.951495 2.174387 21 22 23 21 H 0.000000 22 C 2.209188 0.000000 23 H 2.598688 1.106931 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 1.527459 -0.900062 1.305832 2 6 0 2.093400 -1.329344 0.001160 3 6 0 1.214703 1.253235 0.025516 4 6 0 1.114369 0.563264 1.358493 5 1 0 0.668274 -1.561284 1.597649 6 1 0 2.343565 -1.078117 2.064536 7 1 0 0.070217 0.651008 1.760291 8 1 0 1.793222 1.116548 2.063903 9 1 0 0.920191 2.323771 0.044362 10 1 0 2.076929 -2.411562 -0.203289 11 6 0 2.339508 0.926164 -0.734618 12 1 0 3.056890 1.706781 -1.022704 13 6 0 2.754093 -0.419202 -0.794718 14 1 0 3.751833 -0.634667 -1.197547 15 8 0 -2.471262 0.043218 0.157279 16 6 0 -1.799687 -1.144596 -0.242281 17 8 0 -2.367382 -2.183570 0.055331 18 6 0 -1.626462 1.121739 -0.117959 19 8 0 -1.980449 2.221217 0.275911 20 6 0 -0.535400 -0.777418 -0.890622 21 1 0 -0.006410 -1.420140 -1.591900 22 6 0 -0.413038 0.621516 -0.852437 23 1 0 -0.135632 1.168962 -1.773657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3051159 0.6895429 0.5491865 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.2211064427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001093 0.003431 -0.001640 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.273997356879E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9999 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 0.003544893 0.000201563 -0.006111209 2 6 0.002252243 -0.001255132 -0.004235722 3 6 -0.017130335 0.007908499 0.002273047 4 6 0.005408421 -0.003452893 -0.006430569 5 1 0.000078747 0.000783619 -0.000267463 6 1 -0.000193038 -0.000636576 -0.000601270 7 1 -0.000220001 0.000199673 0.000124819 8 1 -0.000287991 0.000091189 -0.000478826 9 1 -0.001140141 -0.000604231 -0.001622503 10 1 -0.000929106 0.000744195 0.005579208 11 6 -0.016915945 -0.008437195 0.010602431 12 1 0.016552658 0.009063159 -0.009032793 13 6 -0.022237458 -0.006226472 0.005629709 14 1 0.019685398 -0.001939759 -0.008148088 15 8 -0.001090907 -0.001236842 0.001074599 16 6 -0.010715403 -0.007659234 0.007215707 17 8 0.003038654 0.000992777 -0.001259971 18 6 -0.007247021 0.000571936 0.004514410 19 8 0.001535988 0.000742711 -0.001079628 20 6 0.010904286 0.013705111 0.002895268 21 1 -0.004471415 -0.006123270 0.001660268 22 6 0.023301393 0.000679983 -0.005020342 23 1 -0.003723920 0.001887189 0.002718918 ------------------------------------------------------------------- Cartesian Forces: Max 0.023301393 RMS 0.007396076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012439316 RMS 0.003088340 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 --- -0.05219 -0.00101 0.00291 0.00425 0.00587 Eigenvalues --- 0.00861 0.01007 0.01210 0.01675 0.02177 Eigenvalues --- 0.02359 0.02482 0.02752 0.02811 0.02943 Eigenvalues --- 0.03050 0.03527 0.03615 0.03652 0.03730 Eigenvalues --- 0.03814 0.04046 0.04197 0.04318 0.04736 Eigenvalues --- 0.05094 0.05503 0.05672 0.06458 0.06546 Eigenvalues --- 0.07169 0.07341 0.09123 0.09254 0.11439 Eigenvalues --- 0.11807 0.13372 0.15078 0.16594 0.20006 Eigenvalues --- 0.25281 0.25548 0.26305 0.27875 0.28752 Eigenvalues --- 0.29032 0.31480 0.31972 0.32117 0.32255 Eigenvalues --- 0.32321 0.32519 0.33509 0.34024 0.35706 Eigenvalues --- 0.37393 0.37918 0.40477 0.40869 0.45702 Eigenvalues --- 0.49369 1.10368 1.11151 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D74 1 -0.63845 -0.48443 0.16710 -0.15974 -0.12706 D84 D83 A46 D80 D85 1 -0.12418 0.12194 0.11210 0.11046 -0.11031 RFO step: Lambda0=1.941985761D-03 Lambda=-2.94866553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.05222531 RMS(Int)= 0.00473787 Iteration 2 RMS(Cart)= 0.00808408 RMS(Int)= 0.00038662 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00038654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80721 0.00068 0.00000 -0.00087 -0.00071 2.80650 R2 2.87508 0.00271 0.00000 0.00114 0.00087 2.87595 R3 2.12169 -0.00028 0.00000 -0.00009 -0.00009 2.12160 R4 2.13243 -0.00010 0.00000 -0.00104 -0.00104 2.13139 R5 2.08150 -0.00151 0.00000 -0.00036 -0.00036 2.08115 R6 2.60364 -0.00445 0.00000 -0.00865 -0.00911 2.59453 R7 5.34846 -0.00794 0.00000 -0.25973 -0.26012 5.08834 R8 2.84274 -0.00044 0.00000 -0.00435 -0.00470 2.83804 R9 2.09848 0.00014 0.00000 -0.00279 -0.00279 2.09569 R10 2.63884 0.00336 0.00000 0.01995 0.02045 2.65929 R11 3.69315 0.00045 0.00000 -0.00500 -0.00449 3.68866 R12 2.12070 -0.00002 0.00000 0.00062 0.00062 2.12132 R13 2.12505 -0.00009 0.00000 -0.00007 -0.00007 2.12498 R14 2.07611 0.00183 0.00000 -0.00175 -0.00175 2.07437 R15 2.66277 0.00706 0.00000 -0.01252 -0.01249 2.65029 R16 2.07370 0.00210 0.00000 0.00144 0.00144 2.07514 R17 2.68685 0.00070 0.00000 -0.00216 -0.00254 2.68431 R18 2.64065 0.00090 0.00000 0.00132 0.00129 2.64194 R19 2.30695 -0.00027 0.00000 -0.00010 -0.00010 2.30685 R20 2.77319 -0.00003 0.00000 0.00093 0.00071 2.77391 R21 2.30616 -0.00008 0.00000 -0.00045 -0.00045 2.30570 R22 2.84219 0.00045 0.00000 0.00057 0.00093 2.84312 R23 2.05686 -0.00052 0.00000 0.00052 0.00052 2.05738 R24 2.65468 -0.00362 0.00000 -0.00008 0.00064 2.65531 R25 2.09180 -0.00049 0.00000 -0.00402 -0.00402 2.08777 A1 1.99521 0.00110 0.00000 -0.00529 -0.00506 1.99015 A2 1.92797 -0.00061 0.00000 -0.00252 -0.00247 1.92549 A3 1.84354 0.00026 0.00000 0.00904 0.00884 1.85238 A4 1.92801 -0.00030 0.00000 0.00102 0.00081 1.92882 A5 1.90166 -0.00058 0.00000 -0.00128 -0.00122 1.90044 A6 1.86060 0.00008 0.00000 -0.00031 -0.00027 1.86033 A7 2.02778 0.00045 0.00000 -0.00207 -0.00252 2.02526 A8 2.09338 0.00174 0.00000 0.01113 0.01133 2.10472 A9 1.43692 -0.00002 0.00000 0.04135 0.04157 1.47849 A10 2.15194 -0.00173 0.00000 -0.01224 -0.01224 2.13970 A11 1.69030 0.00083 0.00000 0.00001 0.00021 1.69052 A12 1.70577 -0.00334 0.00000 -0.01595 -0.01673 1.68904 A13 1.99264 0.00069 0.00000 0.00389 0.00361 1.99624 A14 2.01379 0.00198 0.00000 0.00781 0.00763 2.02141 A15 1.76630 0.00010 0.00000 0.00931 0.00892 1.77522 A16 2.03607 0.00174 0.00000 0.01589 0.01550 2.05157 A17 1.66930 0.00010 0.00000 0.01572 0.01580 1.68510 A18 1.92905 -0.00628 0.00000 -0.06144 -0.06113 1.86793 A19 1.97400 0.00025 0.00000 0.00186 0.00155 1.97554 A20 1.91795 0.00001 0.00000 -0.00177 -0.00159 1.91635 A21 1.90819 0.00008 0.00000 0.00117 0.00117 1.90936 A22 1.92139 0.00011 0.00000 0.00096 0.00093 1.92231 A23 1.86493 -0.00028 0.00000 -0.00053 -0.00030 1.86463 A24 1.87404 -0.00020 0.00000 -0.00182 -0.00187 1.87216 A25 2.09704 0.00232 0.00000 0.00725 0.00606 2.10310 A26 2.07584 -0.00145 0.00000 -0.00416 -0.00385 2.07199 A27 2.06588 0.00136 0.00000 0.01634 0.01517 2.08105 A28 2.05442 0.00127 0.00000 0.00204 0.00152 2.05593 A29 2.11571 0.00049 0.00000 -0.00392 -0.00470 2.11101 A30 2.06082 0.00073 0.00000 0.02145 0.02094 2.08176 A31 1.87956 0.00011 0.00000 -0.00001 -0.00003 1.87954 A32 2.00738 0.00063 0.00000 0.00239 0.00250 2.00987 A33 1.89869 -0.00032 0.00000 0.00228 0.00205 1.90074 A34 2.37644 -0.00027 0.00000 -0.00436 -0.00427 2.37216 A35 2.04478 0.00067 0.00000 -0.00005 -0.00037 2.04440 A36 1.90418 -0.00171 0.00000 -0.00130 -0.00067 1.90351 A37 2.33405 0.00102 0.00000 0.00126 0.00093 2.33499 A38 2.22963 -0.00648 0.00000 -0.08203 -0.08295 2.14667 A39 1.19872 -0.00037 0.00000 0.02996 0.02972 1.22844 A40 1.67572 0.00320 0.00000 0.04183 0.04200 1.71771 A41 2.15989 -0.00086 0.00000 -0.01069 -0.01037 2.14952 A42 1.88830 0.00002 0.00000 -0.00266 -0.00187 1.88643 A43 2.16907 0.00254 0.00000 0.01809 0.01679 2.18585 A44 1.92312 -0.00619 0.00000 -0.04107 -0.04150 1.88161 A45 1.98958 -0.00074 0.00000 -0.02201 -0.02206 1.96752 A46 1.57607 0.00213 0.00000 0.02734 0.02726 1.60333 A47 1.84856 0.00181 0.00000 0.00234 0.00114 1.84970 A48 2.03098 0.00045 0.00000 0.01117 0.01143 2.04242 A49 2.08484 0.00135 0.00000 0.01547 0.01565 2.10049 D1 -2.78266 0.00020 0.00000 -0.02056 -0.02056 -2.80322 D2 0.50602 -0.00296 0.00000 0.00365 0.00373 0.50975 D3 -1.14397 0.00108 0.00000 -0.00034 -0.00007 -1.14404 D4 -0.59536 0.00016 0.00000 -0.02536 -0.02539 -0.62074 D5 2.69332 -0.00300 0.00000 -0.00115 -0.00109 2.69223 D6 1.04332 0.00104 0.00000 -0.00515 -0.00489 1.03843 D7 1.41010 0.00010 0.00000 -0.02204 -0.02211 1.38799 D8 -1.58441 -0.00306 0.00000 0.00217 0.00219 -1.58222 D9 3.04878 0.00098 0.00000 -0.00183 -0.00161 3.04717 D10 0.11498 -0.00066 0.00000 -0.01314 -0.01290 0.10208 D11 2.26984 -0.00033 0.00000 -0.01189 -0.01179 2.25806 D12 -1.96066 -0.00052 0.00000 -0.01445 -0.01430 -1.97496 D13 -2.07229 -0.00045 0.00000 -0.00647 -0.00633 -2.07862 D14 0.08257 -0.00013 0.00000 -0.00522 -0.00522 0.07735 D15 2.13526 -0.00032 0.00000 -0.00778 -0.00773 2.12752 D16 2.17254 -0.00004 0.00000 -0.00592 -0.00575 2.16679 D17 -1.95579 0.00029 0.00000 -0.00467 -0.00464 -1.96042 D18 0.09690 0.00010 0.00000 -0.00723 -0.00715 0.08975 D19 -0.54113 0.00398 0.00000 0.00505 0.00505 -0.53608 D20 2.25229 0.01217 0.00000 0.07229 0.07210 2.32439 D21 2.75847 0.00037 0.00000 0.02997 0.02994 2.78841 D22 -0.73129 0.00856 0.00000 0.09721 0.09699 -0.63431 D23 0.95236 0.00222 0.00000 0.04489 0.04474 0.99711 D24 -2.53740 0.01041 0.00000 0.11213 0.11179 -2.42561 D25 -0.77067 0.00045 0.00000 -0.00880 -0.00856 -0.77923 D26 -2.81062 0.00149 0.00000 -0.01905 -0.01843 -2.82905 D27 1.29912 -0.00002 0.00000 -0.01763 -0.01801 1.28111 D28 1.24712 0.00083 0.00000 -0.00806 -0.00784 1.23927 D29 -0.79283 0.00187 0.00000 -0.01830 -0.01771 -0.81054 D30 -2.96628 0.00036 0.00000 -0.01689 -0.01730 -2.98357 D31 -2.85351 -0.00157 0.00000 -0.02462 -0.02437 -2.87789 D32 1.38972 -0.00053 0.00000 -0.03486 -0.03424 1.35548 D33 -0.78372 -0.00204 0.00000 -0.03345 -0.03382 -0.81755 D34 -3.13841 -0.00186 0.00000 -0.02070 -0.02061 3.12417 D35 0.99181 -0.00213 0.00000 -0.02044 -0.02034 0.97147 D36 -1.03793 -0.00180 0.00000 -0.01849 -0.01844 -1.05636 D37 -0.70853 0.00434 0.00000 0.02019 0.02020 -0.68833 D38 -2.86150 0.00407 0.00000 0.02045 0.02047 -2.84103 D39 1.39195 0.00440 0.00000 0.02240 0.02238 1.41432 D40 1.37388 -0.00223 0.00000 -0.04431 -0.04420 1.32969 D41 -0.77908 -0.00250 0.00000 -0.04406 -0.04393 -0.82301 D42 -2.80882 -0.00217 0.00000 -0.04210 -0.04202 -2.85084 D43 -2.08832 -0.01244 0.00000 -0.08389 -0.08392 -2.17224 D44 0.73244 -0.00436 0.00000 -0.01281 -0.01272 0.71972 D45 0.32342 -0.00651 0.00000 -0.04705 -0.04685 0.27658 D46 -3.13900 0.00157 0.00000 0.02402 0.02435 -3.11465 D47 2.20465 -0.00949 0.00000 -0.05839 -0.05862 2.14603 D48 -1.25777 -0.00141 0.00000 0.01268 0.01258 -1.24519 D49 1.12013 -0.00052 0.00000 -0.04137 -0.04078 1.07935 D50 -0.95524 0.00206 0.00000 -0.00049 -0.00082 -0.95606 D51 -3.09715 -0.00039 0.00000 -0.02614 -0.02620 -3.12335 D52 -0.90514 -0.00128 0.00000 -0.05156 -0.05091 -0.95605 D53 -2.98052 0.00129 0.00000 -0.01069 -0.01095 -2.99147 D54 1.16076 -0.00116 0.00000 -0.03634 -0.03633 1.12443 D55 -3.02094 -0.00114 0.00000 -0.05615 -0.05509 -3.07603 D56 1.18687 0.00143 0.00000 -0.01528 -0.01513 1.17174 D57 -0.95504 -0.00102 0.00000 -0.04093 -0.04051 -0.99555 D58 -0.09942 0.00033 0.00000 -0.00048 -0.00048 -0.09990 D59 -2.90399 -0.00754 0.00000 -0.06055 -0.06123 -2.96522 D60 2.72709 0.00845 0.00000 0.06773 0.06818 2.79527 D61 -0.07748 0.00058 0.00000 0.00766 0.00743 -0.07005 D62 3.02547 -0.00020 0.00000 0.00862 0.00904 3.03451 D63 -0.08303 -0.00111 0.00000 0.00124 0.00151 -0.08152 D64 -3.02243 0.00140 0.00000 -0.00121 -0.00143 -3.02386 D65 0.10166 0.00068 0.00000 -0.00604 -0.00617 0.09550 D66 2.00647 0.00119 0.00000 0.00528 0.00587 2.01234 D67 -2.74154 -0.00413 0.00000 -0.01286 -0.01245 -2.75399 D68 0.03087 0.00102 0.00000 0.00419 0.00392 0.03479 D69 -1.09181 -0.00003 0.00000 -0.00463 -0.00417 -1.09598 D70 0.44336 -0.00535 0.00000 -0.02276 -0.02249 0.42088 D71 -3.06741 -0.00020 0.00000 -0.00572 -0.00612 -3.07353 D72 -2.24203 0.00327 0.00000 0.05795 0.05729 -2.18475 D73 -0.08244 -0.00013 0.00000 0.00848 0.00850 -0.07394 D74 2.28071 0.00404 0.00000 0.04323 0.04335 2.32405 D75 0.87800 0.00237 0.00000 0.05197 0.05143 0.92943 D76 3.03760 -0.00103 0.00000 0.00250 0.00264 3.04024 D77 -0.88244 0.00314 0.00000 0.03725 0.03749 -0.84495 D78 -0.17491 -0.00177 0.00000 0.00178 0.00278 -0.17212 D79 -2.29219 0.00516 0.00000 0.06481 0.06576 -2.22643 D80 1.65682 0.00131 0.00000 0.03133 0.03207 1.68889 D81 2.14716 -0.00742 0.00000 -0.07044 -0.07024 2.07692 D82 0.02988 -0.00050 0.00000 -0.00741 -0.00726 0.02262 D83 -2.30429 -0.00435 0.00000 -0.04089 -0.04095 -2.34525 D84 -1.36602 -0.00313 0.00000 -0.06086 -0.06069 -1.42671 D85 2.79988 0.00379 0.00000 0.00217 0.00229 2.80217 D86 0.46571 -0.00006 0.00000 -0.03131 -0.03140 0.43431 Item Value Threshold Converged? Maximum Force 0.012439 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.306049 0.001800 NO RMS Displacement 0.058390 0.001200 NO Predicted change in Energy=-1.237423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480455 -0.992006 0.438230 2 6 0 -0.070328 -1.040722 0.901687 3 6 0 -0.919326 1.461922 0.250924 4 6 0 -1.988531 0.412498 0.146058 5 1 0 -1.619770 -1.654951 -0.457066 6 1 0 -2.099001 -1.438565 1.268959 7 1 0 -2.460530 0.441977 -0.872017 8 1 0 -2.785518 0.683943 0.891451 9 1 0 -1.264512 2.491252 0.024683 10 1 0 0.436093 -2.014147 0.807703 11 6 0 -0.003144 1.300061 1.306725 12 1 0 0.153107 2.104563 2.037016 13 6 0 0.474821 0.012954 1.592783 14 1 0 1.054351 -0.152975 2.510644 15 8 0 -0.889264 0.332433 -3.395514 16 6 0 -0.104347 -0.680902 -2.783301 17 8 0 -0.120342 -1.762517 -3.349024 18 6 0 -0.873206 1.448760 -2.554019 19 8 0 -1.599736 2.382059 -2.853708 20 6 0 0.510874 -0.136172 -1.566968 21 1 0 1.405686 -0.557763 -1.112122 22 6 0 0.068714 1.188322 -1.410112 23 1 0 0.785794 1.990042 -1.157862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485134 0.000000 3 C 2.524225 2.721676 0.000000 4 C 1.521886 2.522365 1.501828 0.000000 5 H 1.122702 2.150408 3.272120 2.184968 0.000000 6 H 1.127885 2.099685 3.292546 2.167844 1.804341 7 H 2.175684 3.325280 2.162543 1.122554 2.296992 8 H 2.171958 3.216649 2.120896 1.124492 2.940730 9 H 3.514362 3.830151 1.108990 2.204576 4.189188 10 H 2.203278 1.101295 3.772296 3.493591 2.440334 11 C 2.861870 2.376518 1.407233 2.465091 3.802175 12 H 3.848815 3.351375 2.180190 3.320455 4.847420 13 C 2.483151 1.372966 2.417383 2.884571 3.372106 14 H 3.379958 2.154471 3.407291 3.894889 4.267805 15 O 4.098932 4.584992 3.817481 3.709115 3.621853 16 C 3.516920 3.702670 3.802947 3.650591 2.942218 17 O 4.097180 4.311848 4.898470 4.520665 3.259337 18 C 3.908919 4.334056 2.805353 3.099710 3.819371 19 O 4.715443 5.306366 3.308829 3.609561 4.694864 20 C 2.952738 2.692632 2.811425 3.079370 2.842220 21 H 3.304840 2.543088 3.367893 3.747683 3.284250 22 C 3.251173 3.214403 1.951953 2.693663 3.441435 23 H 4.071364 3.763007 2.273988 3.447569 4.423101 6 7 8 9 10 6 H 0.000000 7 H 2.872442 0.000000 8 H 2.262490 1.809415 0.000000 9 H 4.205718 2.536545 2.516170 0.000000 10 H 2.640217 4.152641 4.203032 4.878913 0.000000 11 C 3.448784 3.394403 2.879871 2.157224 3.380225 12 H 4.267980 4.249443 3.459191 2.491718 4.307558 13 C 2.972596 3.856888 3.401750 3.409718 2.174163 14 H 3.624659 4.914342 4.250508 4.306863 2.597347 15 O 5.133928 2.974713 4.700788 4.061904 4.993000 16 C 4.579685 3.235037 4.749240 4.392417 3.868453 17 O 5.034462 4.058551 5.574043 5.548475 4.201348 18 C 4.945137 2.522369 4.014119 2.808846 5.000716 19 O 5.642945 2.903789 4.279707 2.899903 6.072657 20 C 4.068188 3.105875 4.193163 3.548057 3.028439 21 H 4.327608 4.000595 4.808568 4.209368 2.597478 22 C 4.333237 2.691404 3.701112 2.352394 3.912733 23 H 5.095768 3.607885 4.319705 2.419376 4.474289 11 12 13 14 15 11 C 0.000000 12 H 1.097708 0.000000 13 C 1.402471 2.162329 0.000000 14 H 2.163107 2.476497 1.098115 0.000000 15 O 4.881861 5.808560 5.181303 6.236663 0.000000 16 C 4.545632 5.573200 4.468443 5.444920 1.420474 17 O 5.573968 6.636151 5.284692 6.189204 2.232088 18 C 3.960362 4.749842 4.590717 5.650827 1.398055 19 O 4.585742 5.202754 5.448645 6.499758 2.235910 20 C 3.253474 4.258825 3.163473 4.113705 2.350226 21 H 3.359633 4.309756 2.916974 3.662202 3.357547 22 C 2.720083 3.567816 3.250198 4.259447 2.364760 23 H 2.678187 3.258935 3.401710 4.257063 3.249703 16 17 18 19 20 16 C 0.000000 17 O 1.220733 0.000000 18 C 2.275780 3.392806 0.000000 19 O 3.409234 4.428482 1.220126 0.000000 20 C 1.467888 2.493823 2.324212 3.528721 0.000000 21 H 2.255704 2.963768 3.361331 4.550631 1.088720 22 C 2.325854 3.535898 1.504515 2.508526 1.405132 23 H 3.250899 4.438915 2.234842 2.953019 2.182598 21 22 23 21 H 0.000000 22 C 2.219258 0.000000 23 H 2.622531 1.104802 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 1.425921 -0.880687 1.327712 2 6 0 1.983418 -1.319920 0.023145 3 6 0 1.195169 1.284956 0.051601 4 6 0 1.054289 0.594279 1.377725 5 1 0 0.545789 -1.517957 1.610047 6 1 0 2.228039 -1.081312 2.094837 7 1 0 0.006682 0.709546 1.764200 8 1 0 1.735675 1.126953 2.096372 9 1 0 0.912534 2.357277 0.061709 10 1 0 1.955577 -2.402984 -0.174457 11 6 0 2.314299 0.914120 -0.716733 12 1 0 3.026320 1.672956 -1.066241 13 6 0 2.673945 -0.440269 -0.773361 14 1 0 3.633279 -0.722620 -1.227030 15 8 0 -2.401809 0.011276 0.164043 16 6 0 -1.705575 -1.155863 -0.249227 17 8 0 -2.234986 -2.212042 0.058012 18 6 0 -1.598531 1.114715 -0.138816 19 8 0 -1.976575 2.204304 0.259415 20 6 0 -0.469751 -0.755467 -0.932688 21 1 0 0.057260 -1.398633 -1.635473 22 6 0 -0.386565 0.646761 -0.897579 23 1 0 -0.113905 1.212719 -1.806389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887936 0.7276304 0.5741171 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1689416710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002128 0.005002 -0.002783 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.149316122258E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002245462 0.001046757 -0.004491972 2 6 -0.000427181 -0.008542151 -0.013098773 3 6 -0.005544800 0.004209994 0.003184709 4 6 0.003859002 -0.002724886 -0.004587955 5 1 0.000045377 0.000682421 -0.000442716 6 1 -0.000108458 -0.000702219 -0.000391796 7 1 -0.000176210 0.000341366 0.000104398 8 1 -0.000517598 -0.000239055 -0.000362906 9 1 -0.000820873 -0.000378877 -0.000327562 10 1 -0.000583038 -0.000050329 0.004290351 11 6 -0.019595148 -0.003206148 0.004893635 12 1 0.013677054 0.007499312 -0.008570989 13 6 -0.015988931 -0.000383775 0.010496444 14 1 0.016167501 -0.000120589 -0.008154145 15 8 -0.001540294 -0.000989370 0.001036456 16 6 -0.008516047 -0.006631583 0.006543430 17 8 0.002249270 0.000286512 -0.001515598 18 6 -0.004860928 0.000100762 0.003932260 19 8 0.001224198 0.001052378 -0.001294423 20 6 0.009817432 0.006762447 0.006278886 21 1 -0.003175941 -0.003998936 0.000820927 22 6 0.015408929 0.004184639 0.000086987 23 1 -0.002838781 0.001801330 0.001570354 ------------------------------------------------------------------- Cartesian Forces: Max 0.019595148 RMS 0.006037362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010970507 RMS 0.002714897 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 --- -0.05500 0.00053 0.00317 0.00419 0.00585 Eigenvalues --- 0.00866 0.01038 0.01225 0.01654 0.02148 Eigenvalues --- 0.02323 0.02467 0.02716 0.02811 0.02913 Eigenvalues --- 0.03056 0.03505 0.03607 0.03644 0.03729 Eigenvalues --- 0.03801 0.03873 0.04171 0.04305 0.04729 Eigenvalues --- 0.05093 0.05490 0.05614 0.06273 0.06545 Eigenvalues --- 0.07170 0.07342 0.09121 0.09250 0.11438 Eigenvalues --- 0.11802 0.13340 0.15078 0.16563 0.19999 Eigenvalues --- 0.25490 0.25619 0.26347 0.27867 0.28756 Eigenvalues --- 0.29044 0.31484 0.31974 0.32125 0.32257 Eigenvalues --- 0.32322 0.32522 0.33507 0.34073 0.35714 Eigenvalues --- 0.37402 0.37917 0.40475 0.40869 0.45732 Eigenvalues --- 0.49444 1.10369 1.11152 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D84 1 -0.62137 -0.54372 0.14265 -0.13682 -0.13353 D80 A46 D74 D85 D83 1 0.11908 0.11207 -0.11114 -0.10870 0.10791 RFO step: Lambda0=3.274756645D-06 Lambda=-2.76901407D-02. 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)= 0.06424886 RMS(Int)= 0.00311123 Iteration 2 RMS(Cart)= 0.00481593 RMS(Int)= 0.00062903 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00062902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80650 0.00015 0.00000 -0.00621 -0.00636 2.80014 R2 2.87595 0.00254 0.00000 0.00138 0.00077 2.87672 R3 2.12160 -0.00006 0.00000 0.00116 0.00116 2.12276 R4 2.13139 0.00005 0.00000 -0.00039 -0.00039 2.13100 R5 2.08115 -0.00059 0.00000 -0.00379 -0.00379 2.07736 R6 2.59453 0.00473 0.00000 0.02957 0.02921 2.62373 R7 5.08834 -0.01097 0.00000 -0.22702 -0.22673 4.86161 R8 2.83804 0.00131 0.00000 -0.00060 -0.00088 2.83716 R9 2.09569 -0.00003 0.00000 -0.00048 -0.00048 2.09521 R10 2.65929 -0.00413 0.00000 -0.03559 -0.03518 2.62410 R11 3.68866 -0.00228 0.00000 0.03208 0.03197 3.72062 R12 2.12132 -0.00001 0.00000 0.00073 0.00073 2.12205 R13 2.12498 0.00007 0.00000 0.00079 0.00079 2.12577 R14 2.07437 0.00174 0.00000 0.00226 0.00226 2.07662 R15 2.65029 0.00726 0.00000 0.02096 0.02109 2.67138 R16 2.07514 0.00173 0.00000 0.00010 0.00010 2.07523 R17 2.68431 0.00101 0.00000 -0.00061 -0.00102 2.68329 R18 2.64194 0.00121 0.00000 0.00482 0.00488 2.64682 R19 2.30685 0.00042 0.00000 0.00019 0.00019 2.30704 R20 2.77391 0.00041 0.00000 0.00496 0.00462 2.77853 R21 2.30570 0.00039 0.00000 -0.00013 -0.00013 2.30557 R22 2.84312 0.00015 0.00000 -0.00160 -0.00113 2.84199 R23 2.05738 -0.00072 0.00000 -0.00208 -0.00208 2.05531 R24 2.65531 0.00030 0.00000 -0.00348 -0.00270 2.65262 R25 2.08777 -0.00018 0.00000 -0.00514 -0.00514 2.08263 A1 1.99015 0.00031 0.00000 0.00000 -0.00024 1.98991 A2 1.92549 -0.00059 0.00000 -0.00265 -0.00211 1.92338 A3 1.85238 0.00063 0.00000 0.00812 0.00772 1.86011 A4 1.92882 0.00004 0.00000 -0.00274 -0.00304 1.92578 A5 1.90044 -0.00038 0.00000 -0.00120 -0.00079 1.89965 A6 1.86033 -0.00001 0.00000 -0.00115 -0.00118 1.85915 A7 2.02526 0.00102 0.00000 0.01844 0.01798 2.04324 A8 2.10472 -0.00024 0.00000 -0.00529 -0.00476 2.09996 A9 1.47849 0.00099 0.00000 0.03561 0.03600 1.51449 A10 2.13970 -0.00030 0.00000 -0.01081 -0.01101 2.12869 A11 1.69052 0.00076 0.00000 0.00554 0.00493 1.69544 A12 1.68904 -0.00415 0.00000 -0.04923 -0.04971 1.63934 A13 1.99624 0.00044 0.00000 -0.00688 -0.00773 1.98851 A14 2.02141 0.00234 0.00000 0.03036 0.03015 2.05156 A15 1.77522 -0.00035 0.00000 0.00152 0.00155 1.77677 A16 2.05157 0.00023 0.00000 0.01894 0.01783 2.06940 A17 1.68510 0.00048 0.00000 0.01077 0.01132 1.69642 A18 1.86793 -0.00456 0.00000 -0.07497 -0.07466 1.79327 A19 1.97554 0.00127 0.00000 0.01263 0.01227 1.98782 A20 1.91635 -0.00070 0.00000 -0.00271 -0.00225 1.91410 A21 1.90936 0.00006 0.00000 -0.00265 -0.00291 1.90645 A22 1.92231 -0.00008 0.00000 -0.00306 -0.00342 1.91889 A23 1.86463 -0.00055 0.00000 -0.00199 -0.00143 1.86320 A24 1.87216 -0.00005 0.00000 -0.00300 -0.00307 1.86909 A25 2.10310 0.00081 0.00000 0.01133 0.00919 2.11229 A26 2.07199 -0.00048 0.00000 -0.01239 -0.01246 2.05953 A27 2.08105 0.00117 0.00000 0.02215 0.02034 2.10139 A28 2.05593 0.00036 0.00000 0.01863 0.01736 2.07329 A29 2.11101 0.00123 0.00000 0.01104 0.00910 2.12010 A30 2.08176 0.00019 0.00000 -0.00238 -0.00464 2.07712 A31 1.87954 0.00071 0.00000 0.00131 0.00131 1.88085 A32 2.00987 0.00053 0.00000 0.00366 0.00384 2.01372 A33 1.90074 -0.00072 0.00000 -0.00017 -0.00062 1.90012 A34 2.37216 0.00021 0.00000 -0.00308 -0.00291 2.36925 A35 2.04440 0.00024 0.00000 -0.00060 -0.00101 2.04339 A36 1.90351 -0.00094 0.00000 -0.00350 -0.00275 1.90075 A37 2.33499 0.00068 0.00000 0.00378 0.00336 2.33835 A38 2.14667 -0.00655 0.00000 -0.10771 -0.10862 2.03805 A39 1.22844 0.00032 0.00000 0.01216 0.01120 1.23964 A40 1.71771 0.00306 0.00000 0.05687 0.05725 1.77496 A41 2.14952 -0.00083 0.00000 -0.00775 -0.00892 2.14060 A42 1.88643 0.00021 0.00000 -0.00278 -0.00165 1.88478 A43 2.18585 0.00190 0.00000 0.02621 0.02508 2.21093 A44 1.88161 -0.00456 0.00000 -0.04424 -0.04453 1.83709 A45 1.96752 -0.00051 0.00000 -0.03200 -0.03236 1.93516 A46 1.60333 0.00175 0.00000 0.02422 0.02433 1.62766 A47 1.84970 0.00070 0.00000 0.00592 0.00430 1.85400 A48 2.04242 0.00040 0.00000 0.01018 0.01015 2.05256 A49 2.10049 0.00126 0.00000 0.02272 0.02302 2.12351 D1 -2.80322 -0.00001 0.00000 -0.01522 -0.01503 -2.81825 D2 0.50975 -0.00298 0.00000 -0.02894 -0.02864 0.48112 D3 -1.14404 0.00126 0.00000 0.00721 0.00785 -1.13619 D4 -0.62074 -0.00020 0.00000 -0.02101 -0.02096 -0.64171 D5 2.69223 -0.00316 0.00000 -0.03473 -0.03457 2.65766 D6 1.03843 0.00108 0.00000 0.00142 0.00192 1.04035 D7 1.38799 -0.00016 0.00000 -0.01925 -0.01919 1.36880 D8 -1.58222 -0.00312 0.00000 -0.03297 -0.03279 -1.61501 D9 3.04717 0.00112 0.00000 0.00318 0.00369 3.05086 D10 0.10208 -0.00092 0.00000 -0.01577 -0.01495 0.08713 D11 2.25806 -0.00065 0.00000 -0.01275 -0.01230 2.24576 D12 -1.97496 -0.00108 0.00000 -0.01953 -0.01902 -1.99398 D13 -2.07862 -0.00040 0.00000 -0.01003 -0.00951 -2.08814 D14 0.07735 -0.00013 0.00000 -0.00701 -0.00686 0.07049 D15 2.12752 -0.00056 0.00000 -0.01378 -0.01358 2.11394 D16 2.16679 -0.00020 0.00000 -0.00635 -0.00589 2.16090 D17 -1.96042 0.00008 0.00000 -0.00333 -0.00324 -1.96366 D18 0.08975 -0.00035 0.00000 -0.01010 -0.00996 0.07979 D19 -0.53608 0.00294 0.00000 0.02295 0.02261 -0.51347 D20 2.32439 0.01006 0.00000 0.13129 0.13162 2.45601 D21 2.78841 -0.00036 0.00000 0.00533 0.00538 2.79380 D22 -0.63431 0.00676 0.00000 0.11368 0.11440 -0.51991 D23 0.99711 0.00163 0.00000 0.03504 0.03501 1.03212 D24 -2.42561 0.00875 0.00000 0.14338 0.14402 -2.28159 D25 -0.77923 -0.00022 0.00000 -0.00986 -0.00905 -0.78828 D26 -2.82905 0.00017 0.00000 -0.01419 -0.01422 -2.84327 D27 1.28111 -0.00082 0.00000 -0.02246 -0.02316 1.25794 D28 1.23927 0.00086 0.00000 0.01165 0.01257 1.25184 D29 -0.81054 0.00125 0.00000 0.00732 0.00740 -0.80314 D30 -2.98357 0.00027 0.00000 -0.00095 -0.00154 -2.98512 D31 -2.87789 -0.00021 0.00000 -0.00937 -0.00818 -2.88607 D32 1.35548 0.00017 0.00000 -0.01370 -0.01335 1.34214 D33 -0.81755 -0.00081 0.00000 -0.02197 -0.02229 -0.83984 D34 3.12417 -0.00182 0.00000 -0.02845 -0.02800 3.09616 D35 0.97147 -0.00176 0.00000 -0.03172 -0.03133 0.94014 D36 -1.05636 -0.00135 0.00000 -0.02548 -0.02515 -1.08152 D37 -0.68833 0.00231 0.00000 0.03584 0.03628 -0.65206 D38 -2.84103 0.00237 0.00000 0.03257 0.03294 -2.80808 D39 1.41432 0.00277 0.00000 0.03882 0.03912 1.45344 D40 1.32969 -0.00233 0.00000 -0.03936 -0.03925 1.29044 D41 -0.82301 -0.00227 0.00000 -0.04263 -0.04258 -0.86559 D42 -2.85084 -0.00186 0.00000 -0.03639 -0.03640 -2.88724 D43 -2.17224 -0.01032 0.00000 -0.14937 -0.14951 -2.32175 D44 0.71972 -0.00337 0.00000 -0.05072 -0.05068 0.66904 D45 0.27658 -0.00594 0.00000 -0.09292 -0.09191 0.18467 D46 -3.11465 0.00101 0.00000 0.00573 0.00692 -3.10773 D47 2.14603 -0.00816 0.00000 -0.11859 -0.11776 2.02827 D48 -1.24519 -0.00120 0.00000 -0.01994 -0.01893 -1.26412 D49 1.07935 -0.00077 0.00000 -0.03418 -0.03381 1.04554 D50 -0.95606 0.00154 0.00000 0.00464 0.00394 -0.95212 D51 -3.12335 -0.00065 0.00000 -0.02350 -0.02385 3.13599 D52 -0.95605 -0.00129 0.00000 -0.03045 -0.02939 -0.98544 D53 -2.99147 0.00102 0.00000 0.00838 0.00836 -2.98310 D54 1.12443 -0.00117 0.00000 -0.01977 -0.01942 1.10501 D55 -3.07603 -0.00028 0.00000 -0.03165 -0.03028 -3.10631 D56 1.17174 0.00203 0.00000 0.00717 0.00748 1.17922 D57 -0.99555 -0.00016 0.00000 -0.02097 -0.02031 -1.01586 D58 -0.09990 0.00041 0.00000 0.01941 0.01960 -0.08030 D59 -2.96522 -0.00676 0.00000 -0.08922 -0.08886 -3.05409 D60 2.79527 0.00723 0.00000 0.11530 0.11620 2.91147 D61 -0.07005 0.00005 0.00000 0.00667 0.00774 -0.06231 D62 3.03451 0.00009 0.00000 0.00952 0.01015 3.04465 D63 -0.08152 -0.00074 0.00000 -0.00338 -0.00298 -0.08450 D64 -3.02386 0.00093 0.00000 0.00349 0.00332 -3.02054 D65 0.09550 0.00024 0.00000 -0.00880 -0.00886 0.08663 D66 2.01234 0.00109 0.00000 0.02090 0.02193 2.03427 D67 -2.75399 -0.00304 0.00000 -0.03421 -0.03362 -2.78761 D68 0.03479 0.00094 0.00000 0.01485 0.01434 0.04913 D69 -1.09598 0.00001 0.00000 0.00395 0.00477 -1.09121 D70 0.42088 -0.00412 0.00000 -0.05116 -0.05078 0.37009 D71 -3.07353 -0.00014 0.00000 -0.00210 -0.00282 -3.07635 D72 -2.18475 0.00297 0.00000 0.07547 0.07509 -2.10966 D73 -0.07394 0.00036 0.00000 0.01781 0.01767 -0.05627 D74 2.32405 0.00337 0.00000 0.06788 0.06802 2.39208 D75 0.92943 0.00211 0.00000 0.06021 0.05991 0.98935 D76 3.04024 -0.00050 0.00000 0.00255 0.00249 3.04273 D77 -0.84495 0.00251 0.00000 0.05262 0.05285 -0.79210 D78 -0.17212 -0.00035 0.00000 0.00747 0.00875 -0.16337 D79 -2.22643 0.00501 0.00000 0.07483 0.07603 -2.15040 D80 1.68889 0.00234 0.00000 0.02956 0.03029 1.71918 D81 2.07692 -0.00612 0.00000 -0.08653 -0.08610 1.99082 D82 0.02262 -0.00075 0.00000 -0.01917 -0.01882 0.00379 D83 -2.34525 -0.00343 0.00000 -0.06444 -0.06456 -2.40980 D84 -1.42671 -0.00273 0.00000 -0.04499 -0.04464 -1.47135 D85 2.80217 0.00263 0.00000 0.02236 0.02263 2.82480 D86 0.43431 -0.00005 0.00000 -0.02290 -0.02310 0.41121 Item Value Threshold Converged? Maximum Force 0.010971 0.000450 NO RMS Force 0.002715 0.000300 NO Maximum Displacement 0.354944 0.001800 NO RMS Displacement 0.067497 0.001200 NO Predicted change in Energy=-1.552479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498149 -0.997537 0.370855 2 6 0 -0.089207 -1.057949 0.825686 3 6 0 -0.957531 1.476414 0.269830 4 6 0 -2.008927 0.414837 0.122491 5 1 0 -1.636897 -1.629957 -0.547095 6 1 0 -2.119279 -1.471739 1.183863 7 1 0 -2.473405 0.474783 -0.898127 8 1 0 -2.816969 0.653068 0.867965 9 1 0 -1.317742 2.500546 0.044664 10 1 0 0.428917 -2.021958 0.722368 11 6 0 -0.013760 1.310426 1.274816 12 1 0 0.244477 2.136935 1.951411 13 6 0 0.468152 0.004986 1.523705 14 1 0 1.151187 -0.158625 2.367899 15 8 0 -0.909755 0.281825 -3.286504 16 6 0 -0.116234 -0.707356 -2.647707 17 8 0 -0.146776 -1.814528 -3.161196 18 6 0 -0.860053 1.441426 -2.502514 19 8 0 -1.590439 2.363145 -2.827333 20 6 0 0.543386 -0.106197 -1.479207 21 1 0 1.429644 -0.537457 -1.019336 22 6 0 0.103703 1.222302 -1.368968 23 1 0 0.797087 2.042675 -1.122416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481768 0.000000 3 C 2.534345 2.736047 0.000000 4 C 1.522294 2.519704 1.501362 0.000000 5 H 1.123316 2.146407 3.283053 2.183560 0.000000 6 H 1.127676 2.102547 3.297987 2.167454 1.803869 7 H 2.174664 3.317408 2.159922 1.122940 2.291920 8 H 2.170461 3.220256 2.119711 1.124908 2.933797 9 H 3.517887 3.844760 1.108738 2.198630 4.184864 10 H 2.210562 1.099291 3.790202 3.498701 2.456174 11 C 2.889160 2.411765 1.388615 2.471967 3.820966 12 H 3.919159 3.403804 2.169982 3.374670 4.896077 13 C 2.490071 1.388420 2.402056 2.875291 3.375275 14 H 3.422124 2.173886 3.394398 3.918805 4.293648 15 O 3.919088 4.402090 3.751911 3.584288 3.418773 16 C 3.332508 3.491147 3.740140 3.537739 2.752485 17 O 3.868988 4.058442 4.822816 4.384093 3.014639 18 C 3.822559 4.232966 2.774278 3.043756 3.722975 19 O 4.640162 5.225144 3.283182 3.559845 4.598533 20 C 2.895700 2.572652 2.795807 3.057976 2.818565 21 H 3.273572 2.445798 3.378791 3.746252 3.289413 22 C 3.243547 3.170688 1.968870 2.709180 3.441009 23 H 4.091559 3.767558 2.310343 3.474674 4.443365 6 7 8 9 10 6 H 0.000000 7 H 2.872113 0.000000 8 H 2.258620 1.808011 0.000000 9 H 4.209428 2.515577 2.517674 0.000000 10 H 2.647456 4.157306 4.208651 4.895217 0.000000 11 C 3.490261 3.386714 2.907856 2.151751 3.406750 12 H 4.381666 4.274283 3.570458 2.491671 4.340617 13 C 2.998502 3.839106 3.412042 3.406582 2.179950 14 H 3.717816 4.919938 4.319133 4.308622 2.588717 15 O 4.951982 2.861220 4.586382 4.023165 4.813577 16 C 4.390604 3.164606 4.637313 4.356962 3.658248 17 O 4.784121 3.971854 5.427071 5.501687 3.931478 18 C 4.864315 2.472117 3.976325 2.796307 4.904727 19 O 5.574559 2.840313 4.252525 2.888184 5.992271 20 C 4.005800 3.126694 4.168655 3.546983 2.920647 21 H 4.280400 4.033994 4.797185 4.231985 2.497745 22 C 4.326252 2.724328 3.722663 2.377555 3.873587 23 H 5.116173 3.633828 4.353622 2.458500 4.478842 11 12 13 14 15 11 C 0.000000 12 H 1.098901 0.000000 13 C 1.413633 2.185902 0.000000 14 H 2.170263 2.503034 1.098166 0.000000 15 O 4.760931 5.675336 5.011325 6.034380 0.000000 16 C 4.412270 5.419593 4.271957 5.202284 1.419935 17 O 5.427819 6.473475 5.063305 5.915877 2.234398 18 C 3.873189 4.641246 4.476374 5.506920 1.400637 19 O 4.519044 5.123912 5.360060 6.392673 2.237424 20 C 3.146724 4.109760 3.005911 3.895176 2.351276 21 H 3.280430 4.169212 2.772322 3.419709 3.359176 22 C 2.647858 3.446923 3.159467 4.119266 2.364010 23 H 2.634460 3.124528 3.355939 4.141667 3.270654 16 17 18 19 20 16 C 0.000000 17 O 1.220833 0.000000 18 C 2.278511 3.397626 0.000000 19 O 3.410795 4.432672 1.220056 0.000000 20 C 1.470334 2.494755 2.326357 3.531049 0.000000 21 H 2.251710 2.950181 3.370239 4.561058 1.087622 22 C 2.325323 3.535132 1.503918 2.509676 1.403704 23 H 3.274651 4.463800 2.238813 2.951224 2.193015 21 22 23 21 H 0.000000 22 C 2.230945 0.000000 23 H 2.658541 1.102080 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 1.320878 -0.892095 1.335169 2 6 0 1.887852 -1.318400 0.034230 3 6 0 1.173746 1.321718 0.110306 4 6 0 0.981960 0.590237 1.407319 5 1 0 0.418259 -1.511670 1.586649 6 1 0 2.098683 -1.126343 2.117346 7 1 0 -0.073763 0.719496 1.767506 8 1 0 1.651941 1.087204 2.162015 9 1 0 0.883894 2.391165 0.149933 10 1 0 1.860815 -2.393153 -0.195150 11 6 0 2.255721 0.955797 -0.679430 12 1 0 2.920366 1.714172 -1.116121 13 6 0 2.589012 -0.415946 -0.754226 14 1 0 3.490051 -0.715782 -1.305765 15 8 0 -2.322139 -0.039236 0.168846 16 6 0 -1.587142 -1.172881 -0.268012 17 8 0 -2.061114 -2.254655 0.041096 18 6 0 -1.579068 1.102843 -0.155634 19 8 0 -1.993839 2.172067 0.260614 20 6 0 -0.392505 -0.714763 -0.992480 21 1 0 0.151448 -1.349888 -1.687931 22 6 0 -0.365518 0.687735 -0.940969 23 1 0 -0.094566 1.293920 -1.820573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662442 0.7736235 0.6027866 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3443768367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.006333 0.005843 -0.007482 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.289668772343E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9994 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 0.000353625 0.000748700 -0.002988565 2 6 0.008299221 0.014921530 -0.004314524 3 6 -0.016160062 0.005482996 -0.005265637 4 6 0.002662428 -0.001687196 -0.003279867 5 1 0.000068578 0.000440408 -0.000551422 6 1 -0.000168687 -0.000604288 -0.000351954 7 1 -0.000362137 0.000185117 0.000116879 8 1 -0.000350897 -0.000178384 -0.000333661 9 1 -0.000351528 -0.000122751 -0.000603414 10 1 -0.000968775 -0.000843690 0.004155561 11 6 -0.004194720 -0.016945868 0.016734632 12 1 0.010840072 0.002990704 -0.007460521 13 6 -0.018432348 -0.003996395 0.002371168 14 1 0.010792641 -0.000557452 -0.008094311 15 8 -0.001563582 -0.000875249 0.001490590 16 6 -0.006272326 -0.004145365 0.003998485 17 8 0.001261147 0.000758845 -0.000844470 18 6 -0.003936255 -0.001757688 0.003138852 19 8 0.001877005 0.000669377 -0.001506265 20 6 0.005906028 0.003020761 0.006724570 21 1 -0.000625125 -0.001816373 -0.000284438 22 6 0.013916680 0.002812989 -0.004720025 23 1 -0.002590984 0.001499272 0.001868336 ------------------------------------------------------------------- Cartesian Forces: Max 0.018432348 RMS 0.005941340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012147647 RMS 0.002426586 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 --- -0.05494 -0.00285 0.00279 0.00414 0.00591 Eigenvalues --- 0.00873 0.01045 0.01214 0.01584 0.02153 Eigenvalues --- 0.02278 0.02459 0.02686 0.02768 0.02979 Eigenvalues --- 0.03007 0.03481 0.03513 0.03567 0.03675 Eigenvalues --- 0.03728 0.03844 0.04162 0.04287 0.04909 Eigenvalues --- 0.05072 0.05412 0.05566 0.05940 0.06577 Eigenvalues --- 0.07166 0.07341 0.09139 0.09251 0.11429 Eigenvalues --- 0.11724 0.13234 0.15074 0.16495 0.19953 Eigenvalues --- 0.25410 0.26106 0.27160 0.27830 0.28751 Eigenvalues --- 0.29049 0.31474 0.31971 0.32126 0.32256 Eigenvalues --- 0.32321 0.32543 0.33487 0.34247 0.35807 Eigenvalues --- 0.37416 0.37910 0.40472 0.40869 0.45758 Eigenvalues --- 0.49529 1.10369 1.11151 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D84 1 -0.62400 -0.52634 0.15427 -0.14530 -0.13148 D80 D74 D83 D85 A46 1 0.11983 -0.11676 0.11463 -0.11111 0.10806 RFO step: Lambda0=1.001536441D-04 Lambda=-2.48266512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.05923519 RMS(Int)= 0.00318324 Iteration 2 RMS(Cart)= 0.00552709 RMS(Int)= 0.00050473 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00050471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80014 0.00210 0.00000 0.00797 0.00814 2.80828 R2 2.87672 -0.00047 0.00000 -0.00131 -0.00143 2.87529 R3 2.12276 0.00019 0.00000 0.00080 0.00080 2.12356 R4 2.13100 0.00009 0.00000 -0.00070 -0.00070 2.13030 R5 2.07736 -0.00011 0.00000 0.00432 0.00432 2.08168 R6 2.62373 -0.01215 0.00000 -0.04053 -0.04088 2.58285 R7 4.86161 -0.00788 0.00000 -0.23586 -0.23636 4.62525 R8 2.83716 -0.00132 0.00000 -0.00940 -0.00968 2.82749 R9 2.09521 0.00012 0.00000 -0.00512 -0.00512 2.09009 R10 2.62410 0.01001 0.00000 0.04151 0.04207 2.66617 R11 3.72062 0.00145 0.00000 0.06803 0.06849 3.78911 R12 2.12205 0.00005 0.00000 0.00088 0.00088 2.12293 R13 2.12577 -0.00001 0.00000 0.00019 0.00019 2.12595 R14 2.07662 0.00020 0.00000 -0.00273 -0.00273 2.07389 R15 2.67138 -0.00572 0.00000 -0.03931 -0.03914 2.63224 R16 2.07523 0.00057 0.00000 0.00330 0.00330 2.07853 R17 2.68329 0.00022 0.00000 -0.00596 -0.00644 2.67685 R18 2.64682 0.00034 0.00000 0.00099 0.00082 2.64765 R19 2.30704 -0.00036 0.00000 -0.00025 -0.00025 2.30679 R20 2.77853 0.00087 0.00000 0.00443 0.00429 2.78282 R21 2.30557 -0.00022 0.00000 -0.00004 -0.00004 2.30554 R22 2.84199 -0.00029 0.00000 -0.00102 -0.00064 2.84135 R23 2.05531 0.00009 0.00000 -0.00087 -0.00087 2.05444 R24 2.65262 -0.00204 0.00000 0.00857 0.00905 2.66167 R25 2.08263 -0.00010 0.00000 -0.00542 -0.00542 2.07721 A1 1.98991 0.00069 0.00000 -0.00561 -0.00518 1.98473 A2 1.92338 -0.00011 0.00000 -0.00378 -0.00388 1.91950 A3 1.86011 -0.00015 0.00000 0.00790 0.00773 1.86784 A4 1.92578 -0.00033 0.00000 0.00226 0.00220 1.92798 A5 1.89965 -0.00021 0.00000 -0.00032 -0.00053 1.89912 A6 1.85915 0.00007 0.00000 0.00015 0.00022 1.85937 A7 2.04324 -0.00070 0.00000 -0.01423 -0.01420 2.02904 A8 2.09996 0.00247 0.00000 0.02237 0.02215 2.12211 A9 1.51449 0.00074 0.00000 0.03398 0.03399 1.54848 A10 2.12869 -0.00173 0.00000 -0.01081 -0.01080 2.11790 A11 1.69544 -0.00061 0.00000 -0.01914 -0.01898 1.67646 A12 1.63934 -0.00020 0.00000 0.00406 0.00349 1.64282 A13 1.98851 -0.00007 0.00000 0.00890 0.00875 1.99726 A14 2.05156 -0.00055 0.00000 0.00051 0.00006 2.05162 A15 1.77677 0.00180 0.00000 -0.00281 -0.00324 1.77353 A16 2.06940 0.00260 0.00000 0.01759 0.01713 2.08653 A17 1.69642 0.00005 0.00000 0.01668 0.01660 1.71302 A18 1.79327 -0.00485 0.00000 -0.05550 -0.05522 1.73804 A19 1.98782 -0.00207 0.00000 -0.00628 -0.00628 1.98154 A20 1.91410 0.00105 0.00000 -0.00144 -0.00136 1.91274 A21 1.90645 0.00018 0.00000 0.00432 0.00425 1.91070 A22 1.91889 0.00046 0.00000 0.00482 0.00476 1.92366 A23 1.86320 0.00099 0.00000 0.00316 0.00322 1.86642 A24 1.86909 -0.00055 0.00000 -0.00441 -0.00442 1.86468 A25 2.11229 0.00176 0.00000 0.00632 0.00409 2.11637 A26 2.05953 -0.00032 0.00000 0.00730 0.00745 2.06697 A27 2.10139 -0.00068 0.00000 -0.00038 -0.00269 2.09870 A28 2.07329 0.00167 0.00000 -0.00514 -0.00530 2.06799 A29 2.12010 -0.00139 0.00000 -0.01709 -0.01842 2.10168 A30 2.07712 0.00048 0.00000 0.03364 0.03258 2.10970 A31 1.88085 0.00019 0.00000 0.00028 0.00012 1.88097 A32 2.01372 0.00017 0.00000 0.00173 0.00179 2.01551 A33 1.90012 -0.00052 0.00000 -0.00008 -0.00022 1.89990 A34 2.36925 0.00036 0.00000 -0.00156 -0.00150 2.36775 A35 2.04339 0.00002 0.00000 -0.00600 -0.00633 2.03706 A36 1.90075 -0.00066 0.00000 0.00539 0.00604 1.90680 A37 2.33835 0.00062 0.00000 0.00032 -0.00003 2.33831 A38 2.03805 -0.00339 0.00000 -0.09222 -0.09282 1.94523 A39 1.23964 0.00008 0.00000 0.03367 0.03369 1.27333 A40 1.77496 0.00134 0.00000 0.03429 0.03404 1.80900 A41 2.14060 -0.00033 0.00000 -0.00583 -0.00541 2.13519 A42 1.88478 -0.00003 0.00000 0.00108 0.00171 1.88648 A43 2.21093 0.00103 0.00000 0.01146 0.01013 2.22106 A44 1.83709 -0.00370 0.00000 -0.04465 -0.04546 1.79162 A45 1.93516 -0.00143 0.00000 -0.02552 -0.02562 1.90954 A46 1.62766 0.00235 0.00000 0.02505 0.02516 1.65282 A47 1.85400 0.00099 0.00000 -0.00586 -0.00708 1.84692 A48 2.05256 0.00059 0.00000 0.02140 0.02159 2.07416 A49 2.12351 0.00017 0.00000 0.01574 0.01577 2.13929 D1 -2.81825 -0.00020 0.00000 -0.01625 -0.01648 -2.83473 D2 0.48112 -0.00039 0.00000 0.00336 0.00341 0.48452 D3 -1.13619 -0.00052 0.00000 -0.02049 -0.02092 -1.15711 D4 -0.64171 -0.00020 0.00000 -0.02050 -0.02050 -0.66221 D5 2.65766 -0.00038 0.00000 -0.00088 -0.00062 2.65704 D6 1.04035 -0.00051 0.00000 -0.02474 -0.02495 1.01541 D7 1.36880 -0.00026 0.00000 -0.01790 -0.01798 1.35082 D8 -1.61501 -0.00044 0.00000 0.00171 0.00190 -1.61311 D9 3.05086 -0.00057 0.00000 -0.02214 -0.02242 3.02844 D10 0.08713 0.00014 0.00000 -0.00843 -0.00830 0.07883 D11 2.24576 0.00005 0.00000 -0.00776 -0.00763 2.23812 D12 -1.99398 0.00010 0.00000 -0.01141 -0.01129 -2.00527 D13 -2.08814 0.00002 0.00000 -0.00094 -0.00098 -2.08911 D14 0.07049 -0.00007 0.00000 -0.00027 -0.00031 0.07018 D15 2.11394 -0.00003 0.00000 -0.00393 -0.00397 2.10997 D16 2.16090 0.00025 0.00000 -0.00222 -0.00218 2.15872 D17 -1.96366 0.00016 0.00000 -0.00155 -0.00152 -1.96517 D18 0.07979 0.00020 0.00000 -0.00520 -0.00517 0.07462 D19 -0.51347 0.00145 0.00000 0.00936 0.00937 -0.50410 D20 2.45601 0.00654 0.00000 0.08956 0.08856 2.54457 D21 2.79380 0.00113 0.00000 0.03006 0.03036 2.82415 D22 -0.51991 0.00623 0.00000 0.11027 0.10954 -0.41036 D23 1.03212 0.00232 0.00000 0.05233 0.05268 1.08480 D24 -2.28159 0.00742 0.00000 0.13254 0.13187 -2.14972 D25 -0.78828 0.00137 0.00000 0.01551 0.01564 -0.77264 D26 -2.84327 0.00130 0.00000 -0.00238 -0.00157 -2.84484 D27 1.25794 0.00057 0.00000 -0.00548 -0.00565 1.25230 D28 1.25184 0.00075 0.00000 0.00497 0.00481 1.25665 D29 -0.80314 0.00068 0.00000 -0.01292 -0.01240 -0.81554 D30 -2.98512 -0.00005 0.00000 -0.01602 -0.01648 -3.00159 D31 -2.88607 -0.00115 0.00000 -0.00840 -0.00854 -2.89461 D32 1.34214 -0.00122 0.00000 -0.02628 -0.02575 1.31638 D33 -0.83984 -0.00195 0.00000 -0.02939 -0.02983 -0.86967 D34 3.09616 -0.00061 0.00000 -0.02248 -0.02246 3.07370 D35 0.94014 -0.00083 0.00000 -0.01974 -0.01977 0.92037 D36 -1.08152 -0.00097 0.00000 -0.01873 -0.01877 -1.10028 D37 -0.65206 0.00337 0.00000 0.02558 0.02552 -0.62654 D38 -2.80808 0.00315 0.00000 0.02833 0.02822 -2.77987 D39 1.45344 0.00302 0.00000 0.02934 0.02922 1.48266 D40 1.29044 -0.00156 0.00000 -0.04294 -0.04263 1.24781 D41 -0.86559 -0.00178 0.00000 -0.04020 -0.03993 -0.90552 D42 -2.88724 -0.00191 0.00000 -0.03919 -0.03893 -2.92617 D43 -2.32175 -0.00717 0.00000 -0.10802 -0.10841 -2.43016 D44 0.66904 -0.00155 0.00000 -0.00875 -0.00882 0.66022 D45 0.18467 -0.00401 0.00000 -0.06112 -0.06125 0.12341 D46 -3.10773 0.00162 0.00000 0.03815 0.03833 -3.06940 D47 2.02827 -0.00599 0.00000 -0.06913 -0.07006 1.95821 D48 -1.26412 -0.00037 0.00000 0.03014 0.02952 -1.23460 D49 1.04554 -0.00129 0.00000 -0.04615 -0.04570 0.99984 D50 -0.95212 0.00023 0.00000 -0.00297 -0.00360 -0.95572 D51 3.13599 -0.00067 0.00000 -0.02467 -0.02493 3.11106 D52 -0.98544 -0.00167 0.00000 -0.05975 -0.05906 -1.04450 D53 -2.98310 -0.00015 0.00000 -0.01657 -0.01696 -3.00006 D54 1.10501 -0.00104 0.00000 -0.03828 -0.03829 1.06672 D55 -3.10631 -0.00306 0.00000 -0.06828 -0.06691 3.10997 D56 1.17922 -0.00154 0.00000 -0.02511 -0.02481 1.15441 D57 -1.01586 -0.00243 0.00000 -0.04681 -0.04614 -1.06200 D58 -0.08030 0.00001 0.00000 -0.00648 -0.00648 -0.08679 D59 -3.05409 -0.00477 0.00000 -0.07972 -0.08092 -3.13501 D60 2.91147 0.00582 0.00000 0.09274 0.09266 3.00413 D61 -0.06231 0.00104 0.00000 0.01950 0.01822 -0.04410 D62 3.04465 0.00011 0.00000 0.00655 0.00701 3.05166 D63 -0.08450 -0.00041 0.00000 0.00097 0.00121 -0.08328 D64 -3.02054 0.00045 0.00000 -0.00595 -0.00630 -3.02684 D65 0.08663 0.00000 0.00000 -0.01320 -0.01348 0.07315 D66 2.03427 0.00039 0.00000 0.00365 0.00454 2.03881 D67 -2.78761 -0.00165 0.00000 -0.01062 -0.01023 -2.79784 D68 0.04913 0.00068 0.00000 0.01288 0.01276 0.06189 D69 -1.09121 -0.00028 0.00000 -0.00361 -0.00299 -1.09420 D70 0.37009 -0.00231 0.00000 -0.01788 -0.01776 0.35234 D71 -3.07635 0.00001 0.00000 0.00562 0.00524 -3.07111 D72 -2.10966 0.00332 0.00000 0.07420 0.07332 -2.03634 D73 -0.05627 0.00041 0.00000 0.02139 0.02152 -0.03475 D74 2.39208 0.00248 0.00000 0.06239 0.06268 2.45476 D75 0.98935 0.00274 0.00000 0.06508 0.06426 1.05361 D76 3.04273 -0.00017 0.00000 0.01227 0.01247 3.05520 D77 -0.79210 0.00189 0.00000 0.05328 0.05363 -0.73847 D78 -0.16337 -0.00194 0.00000 -0.00097 -0.00008 -0.16345 D79 -2.15040 0.00256 0.00000 0.06714 0.06795 -2.08245 D80 1.71918 0.00016 0.00000 0.02184 0.02252 1.74170 D81 1.99082 -0.00514 0.00000 -0.08836 -0.08824 1.90258 D82 0.00379 -0.00064 0.00000 -0.02025 -0.02021 -0.01642 D83 -2.40980 -0.00304 0.00000 -0.06556 -0.06564 -2.47545 D84 -1.47135 -0.00301 0.00000 -0.06764 -0.06739 -1.53874 D85 2.82480 0.00148 0.00000 0.00047 0.00064 2.82545 D86 0.41121 -0.00091 0.00000 -0.04483 -0.04479 0.36642 Item Value Threshold Converged? Maximum Force 0.012148 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.352763 0.001800 NO RMS Displacement 0.063331 0.001200 NO Predicted change in Energy=-1.215754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501671 -0.976290 0.300994 2 6 0 -0.086478 -1.019266 0.752439 3 6 0 -1.002130 1.497999 0.286530 4 6 0 -2.036297 0.433492 0.096629 5 1 0 -1.624020 -1.582726 -0.637116 6 1 0 -2.117130 -1.486828 1.095590 7 1 0 -2.496804 0.517374 -0.924615 8 1 0 -2.855253 0.635634 0.840999 9 1 0 -1.357472 2.523922 0.075541 10 1 0 0.435511 -1.981390 0.628659 11 6 0 -0.028256 1.290758 1.286128 12 1 0 0.301797 2.109530 1.938116 13 6 0 0.466498 0.002130 1.472903 14 1 0 1.221948 -0.206104 2.244745 15 8 0 -0.942332 0.212465 -3.181481 16 6 0 -0.134100 -0.745503 -2.521474 17 8 0 -0.185874 -1.877835 -2.974521 18 6 0 -0.853272 1.413370 -2.465309 19 8 0 -1.586770 2.320570 -2.822324 20 6 0 0.574828 -0.086512 -1.411649 21 1 0 1.468957 -0.509183 -0.960205 22 6 0 0.136496 1.250391 -1.345245 23 1 0 0.813254 2.084066 -1.110187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486076 0.000000 3 C 2.524254 2.718844 0.000000 4 C 1.521538 2.518410 1.496242 0.000000 5 H 1.123737 2.147647 3.275781 2.184832 0.000000 6 H 1.127307 2.111851 3.287399 2.166122 1.804058 7 H 2.173348 3.314128 2.159293 1.123406 2.292341 8 H 2.173037 3.226864 2.117823 1.125006 2.936304 9 H 3.510428 3.824631 1.106030 2.197986 4.176540 10 H 2.206867 1.101579 3.780213 3.496362 2.450059 11 C 2.877663 2.371587 1.410878 2.486371 3.808181 12 H 3.931279 3.368376 2.191331 3.415679 4.896259 13 C 2.490856 1.366785 2.408728 2.888630 3.366633 14 H 3.433577 2.144805 3.418346 3.954699 4.277821 15 O 3.722046 4.210151 3.699091 3.462891 3.187664 16 C 3.144811 3.285684 3.697521 3.444248 2.543935 17 O 3.643228 3.825867 4.764135 4.265942 2.760220 18 C 3.712591 4.106044 2.757161 2.987178 3.593457 19 O 4.542208 5.117062 3.268548 3.504771 4.473505 20 C 2.834908 2.447578 2.807362 3.059948 2.770107 21 H 3.260896 2.369117 3.418976 3.780521 3.289892 22 C 3.217422 3.098603 2.005111 2.732646 3.409900 23 H 4.088531 3.729553 2.364299 3.507240 4.428258 6 7 8 9 10 6 H 0.000000 7 H 2.870924 0.000000 8 H 2.261523 1.805509 0.000000 9 H 4.207575 2.514880 2.528815 0.000000 10 H 2.641703 4.153908 4.209873 4.880426 0.000000 11 C 3.480615 3.402828 2.935854 2.180145 3.369613 12 H 4.415297 4.308405 3.652807 2.528652 4.297462 13 C 3.005744 3.846391 3.440154 3.411587 2.155936 14 H 3.756362 4.939370 4.393471 4.337268 2.526234 15 O 4.749850 2.757317 4.474224 4.015390 4.607452 16 C 4.191076 3.118844 4.540753 4.350892 3.431502 17 O 4.521996 3.908905 5.291626 5.481878 3.657834 18 C 4.763243 2.424406 3.942648 2.818414 4.770534 19 O 5.488863 2.771458 4.227055 2.914026 5.874161 20 C 3.936213 3.168092 4.166699 3.572098 2.787980 21 H 4.247600 4.096626 4.822213 4.273312 2.399978 22 C 4.304518 2.765594 3.756082 2.423315 3.798699 23 H 5.118973 3.666802 4.400343 2.512265 4.437815 11 12 13 14 15 11 C 0.000000 12 H 1.097457 0.000000 13 C 1.392920 2.164413 0.000000 14 H 2.173143 2.510549 1.099912 0.000000 15 O 4.685913 5.599731 4.867477 5.856896 0.000000 16 C 4.319189 5.313112 4.107885 4.984643 1.416528 17 O 5.312058 6.345936 4.872314 5.658391 2.232580 18 C 3.843041 4.605320 4.386674 5.395724 1.401074 19 O 4.513188 5.125721 5.295286 6.320457 2.233473 20 C 3.088460 4.014732 2.887947 3.715143 2.350205 21 H 3.244603 4.076787 2.680743 3.228712 3.356956 22 C 2.636835 3.397927 3.099841 4.023383 2.369160 23 H 2.660790 3.091017 3.335723 4.082582 3.297761 16 17 18 19 20 16 C 0.000000 17 O 1.220699 0.000000 18 C 2.276202 3.396579 0.000000 19 O 3.406108 4.428575 1.220038 0.000000 20 C 1.472603 2.496012 2.323642 3.529385 0.000000 21 H 2.250155 2.944341 3.369613 4.562068 1.087161 22 C 2.332451 3.541787 1.503577 2.509322 1.408493 23 H 3.300859 4.491175 2.250221 2.957611 2.204344 21 22 23 21 H 0.000000 22 C 2.240493 0.000000 23 H 2.679064 1.099212 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 1.196316 -0.875650 1.338404 2 6 0 1.783775 -1.286314 0.036610 3 6 0 1.162644 1.357642 0.162337 4 6 0 0.902617 0.614177 1.434495 5 1 0 0.267707 -1.473380 1.546223 6 1 0 1.941202 -1.151644 2.138275 7 1 0 -0.160354 0.768105 1.763796 8 1 0 1.558318 1.075596 2.223664 9 1 0 0.890228 2.429109 0.194733 10 1 0 1.737524 -2.360836 -0.201589 11 6 0 2.257200 0.941475 -0.624637 12 1 0 2.915458 1.669790 -1.115214 13 6 0 2.526219 -0.422008 -0.718276 14 1 0 3.373039 -0.790555 -1.315667 15 8 0 -2.246781 -0.077282 0.171647 16 6 0 -1.485604 -1.185528 -0.274394 17 8 0 -1.910390 -2.281322 0.055606 18 6 0 -1.558471 1.087974 -0.190864 19 8 0 -2.009566 2.142943 0.223921 20 6 0 -0.330752 -0.691348 -1.042940 21 1 0 0.216602 -1.321250 -1.739752 22 6 0 -0.343732 0.716277 -0.995225 23 1 0 -0.067097 1.340174 -1.856906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577848 0.8147955 0.6296576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5540491535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000643 0.008385 -0.004462 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.379338847955E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 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 0.000331877 -0.000054068 0.000450111 2 6 -0.005056582 -0.013898830 -0.023253189 3 6 0.003906530 0.000939472 0.008628793 4 6 0.001518501 -0.001410308 -0.002150448 5 1 -0.000169609 0.000267748 -0.000264180 6 1 0.000162031 -0.000582415 -0.000382288 7 1 -0.000536784 0.000364850 0.000209908 8 1 -0.000351804 -0.000485923 -0.000082050 9 1 0.001076908 -0.000092656 0.000261292 10 1 -0.001553352 -0.001552873 0.003412603 11 6 -0.018093781 0.008577264 -0.001286369 12 1 0.006483162 0.003892326 -0.006181636 13 6 -0.001259787 0.001544168 0.017347396 14 1 0.007736235 0.002504778 -0.005665792 15 8 -0.001778264 -0.000805963 0.001136669 16 6 -0.002620264 -0.001923285 0.002547089 17 8 0.000852568 -0.000297187 -0.000615811 18 6 -0.002553714 0.000823925 0.003681938 19 8 0.001553105 0.001423040 -0.001723070 20 6 0.002666500 0.001979256 0.009996014 21 1 0.002161195 -0.000108953 -0.002510880 22 6 0.008505844 -0.002374474 -0.005434557 23 1 -0.002980516 0.001270107 0.001878457 ------------------------------------------------------------------- Cartesian Forces: Max 0.023253189 RMS 0.005483361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016134688 RMS 0.002387429 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 --- -0.05520 -0.00458 0.00279 0.00419 0.00595 Eigenvalues --- 0.00907 0.01086 0.01257 0.01704 0.02227 Eigenvalues --- 0.02277 0.02436 0.02680 0.02722 0.02959 Eigenvalues --- 0.02981 0.03223 0.03489 0.03563 0.03667 Eigenvalues --- 0.03725 0.03829 0.04139 0.04271 0.04949 Eigenvalues --- 0.05056 0.05270 0.05537 0.05767 0.06613 Eigenvalues --- 0.07167 0.07342 0.09235 0.09350 0.11443 Eigenvalues --- 0.11768 0.13144 0.15069 0.16422 0.19948 Eigenvalues --- 0.25361 0.26167 0.27792 0.28713 0.29049 Eigenvalues --- 0.29752 0.31474 0.31971 0.32142 0.32258 Eigenvalues --- 0.32321 0.32606 0.33477 0.34879 0.36330 Eigenvalues --- 0.37526 0.37916 0.40468 0.40870 0.45965 Eigenvalues --- 0.49685 1.10369 1.11151 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D84 D20 1 -0.61115 -0.55016 0.14531 -0.13787 -0.13634 D80 D85 D74 D83 A46 1 0.12403 -0.11375 -0.10895 0.10812 0.10523 RFO step: Lambda0=1.338764511D-05 Lambda=-2.05319178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.05529089 RMS(Int)= 0.00188551 Iteration 2 RMS(Cart)= 0.00245216 RMS(Int)= 0.00068753 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00068752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80828 -0.00088 0.00000 -0.01095 -0.01082 2.79746 R2 2.87529 0.00258 0.00000 0.00312 0.00317 2.87846 R3 2.12356 0.00009 0.00000 0.00165 0.00165 2.12521 R4 2.13030 -0.00009 0.00000 -0.00067 -0.00067 2.12964 R5 2.08168 0.00024 0.00000 -0.00272 -0.00272 2.07896 R6 2.58285 0.01613 0.00000 0.06336 0.06277 2.64562 R7 4.62525 -0.00639 0.00000 -0.20920 -0.20875 4.41650 R8 2.82749 0.00346 0.00000 0.00135 0.00131 2.82880 R9 2.09009 -0.00048 0.00000 -0.00303 -0.00303 2.08707 R10 2.66617 -0.01059 0.00000 -0.04268 -0.04209 2.62408 R11 3.78911 0.00104 0.00000 0.11394 0.11331 3.90242 R12 2.12293 0.00006 0.00000 0.00027 0.00027 2.12320 R13 2.12595 0.00011 0.00000 0.00081 0.00081 2.12676 R14 2.07389 0.00118 0.00000 0.00168 0.00168 2.07557 R15 2.63224 0.00928 0.00000 0.01439 0.01446 2.64670 R16 2.07853 0.00086 0.00000 -0.00448 -0.00448 2.07405 R17 2.67685 0.00045 0.00000 -0.00067 -0.00082 2.67603 R18 2.64765 0.00064 0.00000 0.00718 0.00724 2.65489 R19 2.30679 0.00047 0.00000 0.00057 0.00057 2.30736 R20 2.78282 0.00030 0.00000 0.00896 0.00878 2.79160 R21 2.30554 0.00063 0.00000 0.00055 0.00055 2.30609 R22 2.84135 -0.00054 0.00000 -0.01096 -0.01076 2.83059 R23 2.05444 0.00078 0.00000 0.00123 0.00123 2.05567 R24 2.66167 -0.00014 0.00000 -0.00937 -0.00936 2.65231 R25 2.07721 -0.00047 0.00000 -0.00538 -0.00538 2.07184 A1 1.98473 -0.00071 0.00000 -0.00349 -0.00326 1.98146 A2 1.91950 -0.00038 0.00000 0.00022 0.00043 1.91993 A3 1.86784 0.00089 0.00000 0.00574 0.00537 1.87321 A4 1.92798 0.00025 0.00000 -0.00264 -0.00292 1.92506 A5 1.89912 0.00024 0.00000 0.00248 0.00262 1.90175 A6 1.85937 -0.00024 0.00000 -0.00191 -0.00188 1.85749 A7 2.02904 0.00096 0.00000 0.01684 0.01653 2.04557 A8 2.12211 -0.00188 0.00000 -0.01354 -0.01336 2.10875 A9 1.54848 0.00234 0.00000 0.05325 0.05377 1.60225 A10 2.11790 0.00098 0.00000 -0.00727 -0.00743 2.11047 A11 1.67646 0.00100 0.00000 -0.00707 -0.00790 1.66856 A12 1.64282 -0.00357 0.00000 -0.02221 -0.02230 1.62053 A13 1.99726 0.00065 0.00000 0.00581 0.00543 2.00269 A14 2.05162 0.00268 0.00000 0.02662 0.02588 2.07750 A15 1.77353 -0.00136 0.00000 -0.01695 -0.01723 1.75630 A16 2.08653 -0.00224 0.00000 0.00347 0.00215 2.08867 A17 1.71302 0.00064 0.00000 0.00508 0.00543 1.71844 A18 1.73804 -0.00127 0.00000 -0.05097 -0.05014 1.68790 A19 1.98154 0.00232 0.00000 0.00861 0.00869 1.99023 A20 1.91274 -0.00168 0.00000 -0.00397 -0.00368 1.90906 A21 1.91070 0.00026 0.00000 -0.00173 -0.00209 1.90861 A22 1.92366 -0.00003 0.00000 -0.00017 -0.00049 1.92317 A23 1.86642 -0.00108 0.00000 -0.00003 0.00024 1.86666 A24 1.86468 0.00012 0.00000 -0.00333 -0.00333 1.86134 A25 2.11637 -0.00147 0.00000 -0.01967 -0.02146 2.09492 A26 2.06697 0.00019 0.00000 -0.01034 -0.00971 2.05726 A27 2.09870 0.00145 0.00000 0.03377 0.03181 2.13051 A28 2.06799 -0.00187 0.00000 0.00654 0.00564 2.07363 A29 2.10168 0.00281 0.00000 0.01892 0.01722 2.11890 A30 2.10970 -0.00057 0.00000 -0.01737 -0.01905 2.09065 A31 1.88097 0.00013 0.00000 0.00056 0.00036 1.88133 A32 2.01551 0.00038 0.00000 0.00208 0.00226 2.01777 A33 1.89990 -0.00026 0.00000 0.00219 0.00182 1.90172 A34 2.36775 -0.00012 0.00000 -0.00422 -0.00405 2.36370 A35 2.03706 0.00021 0.00000 0.00026 0.00016 2.03722 A36 1.90680 -0.00031 0.00000 -0.00675 -0.00656 1.90024 A37 2.33831 0.00011 0.00000 0.00651 0.00642 2.34474 A38 1.94523 -0.00476 0.00000 -0.09128 -0.09174 1.85349 A39 1.27333 0.00213 0.00000 0.05114 0.05126 1.32458 A40 1.80900 0.00221 0.00000 0.04060 0.03986 1.84885 A41 2.13519 -0.00079 0.00000 -0.00422 -0.00278 2.13241 A42 1.88648 -0.00007 0.00000 -0.01041 -0.00978 1.87671 A43 2.22106 0.00091 0.00000 0.01328 0.01109 2.23215 A44 1.79162 -0.00225 0.00000 -0.01720 -0.01631 1.77531 A45 1.90954 0.00057 0.00000 -0.01628 -0.01682 1.89272 A46 1.65282 -0.00035 0.00000 -0.02117 -0.02127 1.63155 A47 1.84692 0.00054 0.00000 0.01584 0.01493 1.86185 A48 2.07416 -0.00041 0.00000 -0.00417 -0.00507 2.06908 A49 2.13929 0.00112 0.00000 0.02501 0.02532 2.16460 D1 -2.83473 -0.00066 0.00000 -0.02842 -0.02847 -2.86320 D2 0.48452 -0.00116 0.00000 -0.00314 -0.00306 0.48146 D3 -1.15711 0.00163 0.00000 -0.00951 -0.00898 -1.16609 D4 -0.66221 -0.00116 0.00000 -0.03433 -0.03440 -0.69661 D5 2.65704 -0.00166 0.00000 -0.00904 -0.00899 2.64805 D6 1.01541 0.00114 0.00000 -0.01542 -0.01491 1.00049 D7 1.35082 -0.00114 0.00000 -0.03334 -0.03345 1.31737 D8 -1.61311 -0.00164 0.00000 -0.00805 -0.00804 -1.62116 D9 3.02844 0.00115 0.00000 -0.01443 -0.01396 3.01447 D10 0.07883 -0.00120 0.00000 -0.01449 -0.01399 0.06484 D11 2.23812 -0.00085 0.00000 -0.01154 -0.01119 2.22693 D12 -2.00527 -0.00152 0.00000 -0.01885 -0.01852 -2.02379 D13 -2.08911 -0.00037 0.00000 -0.01009 -0.00985 -2.09896 D14 0.07018 -0.00001 0.00000 -0.00714 -0.00705 0.06313 D15 2.10997 -0.00068 0.00000 -0.01445 -0.01437 2.09560 D16 2.15872 -0.00036 0.00000 -0.00773 -0.00746 2.15126 D17 -1.96517 -0.00001 0.00000 -0.00479 -0.00466 -1.96983 D18 0.07462 -0.00068 0.00000 -0.01210 -0.01198 0.06264 D19 -0.50410 0.00010 0.00000 -0.01148 -0.01164 -0.51574 D20 2.54457 0.00458 0.00000 0.08577 0.08682 2.63139 D21 2.82415 -0.00040 0.00000 0.01271 0.01234 2.83649 D22 -0.41036 0.00408 0.00000 0.10997 0.11080 -0.29957 D23 1.08480 0.00050 0.00000 0.03637 0.03666 1.12146 D24 -2.14972 0.00497 0.00000 0.13362 0.13512 -2.01459 D25 -0.77264 -0.00089 0.00000 -0.01358 -0.01362 -0.78626 D26 -2.84484 -0.00126 0.00000 -0.03559 -0.03445 -2.87929 D27 1.25230 -0.00194 0.00000 -0.04537 -0.04635 1.20595 D28 1.25665 0.00035 0.00000 0.00887 0.00886 1.26551 D29 -0.81554 -0.00002 0.00000 -0.01313 -0.01197 -0.82752 D30 -3.00159 -0.00070 0.00000 -0.02292 -0.02387 -3.02547 D31 -2.89461 0.00090 0.00000 -0.00338 -0.00326 -2.89787 D32 1.31638 0.00052 0.00000 -0.02539 -0.02409 1.29229 D33 -0.86967 -0.00016 0.00000 -0.03517 -0.03599 -0.90566 D34 3.07370 -0.00190 0.00000 -0.04860 -0.04823 3.02547 D35 0.92037 -0.00137 0.00000 -0.04954 -0.04937 0.87100 D36 -1.10028 -0.00090 0.00000 -0.04549 -0.04531 -1.14559 D37 -0.62654 -0.00081 0.00000 0.01343 0.01390 -0.61264 D38 -2.77987 -0.00027 0.00000 0.01250 0.01276 -2.76711 D39 1.48266 0.00020 0.00000 0.01654 0.01682 1.49948 D40 1.24781 -0.00214 0.00000 -0.04748 -0.04717 1.20064 D41 -0.90552 -0.00160 0.00000 -0.04842 -0.04831 -0.95382 D42 -2.92617 -0.00113 0.00000 -0.04437 -0.04425 -2.97042 D43 -2.43016 -0.00534 0.00000 -0.11932 -0.11833 -2.54849 D44 0.66022 -0.00143 0.00000 -0.03395 -0.03404 0.62618 D45 0.12341 -0.00313 0.00000 -0.05271 -0.05150 0.07191 D46 -3.06940 0.00078 0.00000 0.03266 0.03279 -3.03660 D47 1.95821 -0.00391 0.00000 -0.07776 -0.07570 1.88251 D48 -1.23460 0.00000 0.00000 0.00761 0.00859 -1.22601 D49 0.99984 0.00038 0.00000 -0.02104 -0.02112 0.97872 D50 -0.95572 0.00061 0.00000 -0.02454 -0.02412 -0.97984 D51 3.11106 -0.00067 0.00000 -0.03597 -0.03608 3.07498 D52 -1.04450 -0.00014 0.00000 -0.02421 -0.02388 -1.06838 D53 -3.00006 0.00009 0.00000 -0.02771 -0.02688 -3.02693 D54 1.06672 -0.00119 0.00000 -0.03914 -0.03884 1.02788 D55 3.10997 0.00238 0.00000 -0.01534 -0.01448 3.09549 D56 1.15441 0.00261 0.00000 -0.01885 -0.01748 1.13693 D57 -1.06200 0.00133 0.00000 -0.03027 -0.02944 -1.09144 D58 -0.08679 0.00089 0.00000 0.03130 0.03131 -0.05548 D59 -3.13501 -0.00380 0.00000 -0.06843 -0.06751 3.08067 D60 3.00413 0.00467 0.00000 0.11418 0.11578 3.11990 D61 -0.04410 -0.00002 0.00000 0.01444 0.01696 -0.02714 D62 3.05166 0.00051 0.00000 0.01873 0.01906 3.07073 D63 -0.08328 0.00028 0.00000 0.01249 0.01275 -0.07053 D64 -3.02684 -0.00057 0.00000 -0.03062 -0.03040 -3.05725 D65 0.07315 -0.00043 0.00000 -0.02987 -0.02967 0.04348 D66 2.03881 0.00009 0.00000 0.00506 0.00589 2.04469 D67 -2.79784 -0.00036 0.00000 0.01263 0.01278 -2.78506 D68 0.06189 -0.00002 0.00000 0.01032 0.00976 0.07165 D69 -1.09420 -0.00020 0.00000 -0.00304 -0.00226 -1.09646 D70 0.35234 -0.00065 0.00000 0.00453 0.00463 0.35696 D71 -3.07111 -0.00031 0.00000 0.00222 0.00161 -3.06951 D72 -2.03634 0.00052 0.00000 0.05515 0.05565 -1.98069 D73 -0.03475 0.00042 0.00000 0.03599 0.03577 0.00102 D74 2.45476 0.00247 0.00000 0.09251 0.09245 2.54721 D75 1.05361 0.00069 0.00000 0.05576 0.05625 1.10986 D76 3.05520 0.00059 0.00000 0.03660 0.03637 3.09157 D77 -0.73847 0.00264 0.00000 0.09312 0.09305 -0.64543 D78 -0.16345 0.00206 0.00000 0.04263 0.04421 -0.11924 D79 -2.08245 0.00413 0.00000 0.06172 0.06309 -2.01936 D80 1.74170 0.00271 0.00000 0.01640 0.01704 1.75874 D81 1.90258 -0.00231 0.00000 -0.04622 -0.04566 1.85692 D82 -0.01642 -0.00024 0.00000 -0.02713 -0.02677 -0.04319 D83 -2.47545 -0.00166 0.00000 -0.07245 -0.07283 -2.54827 D84 -1.53874 -0.00232 0.00000 -0.05263 -0.05212 -1.59085 D85 2.82545 -0.00025 0.00000 -0.03354 -0.03323 2.79222 D86 0.36642 -0.00167 0.00000 -0.07886 -0.07928 0.28713 Item Value Threshold Converged? Maximum Force 0.016135 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.275745 0.001800 NO RMS Displacement 0.056366 0.001200 NO Predicted change in Energy=-1.023540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520113 -0.974543 0.242910 2 6 0 -0.101756 -1.028270 0.663407 3 6 0 -1.036466 1.510563 0.335134 4 6 0 -2.060434 0.443000 0.105749 5 1 0 -1.657607 -1.539315 -0.719835 6 1 0 -2.122255 -1.522131 1.022397 7 1 0 -2.529373 0.566832 -0.907720 8 1 0 -2.878462 0.605123 0.861494 9 1 0 -1.384723 2.537670 0.126491 10 1 0 0.428162 -1.982325 0.524573 11 6 0 -0.044833 1.300426 1.284201 12 1 0 0.341650 2.144296 1.871466 13 6 0 0.459287 0.001655 1.427924 14 1 0 1.283183 -0.189070 2.127507 15 8 0 -0.953360 0.157416 -3.097898 16 6 0 -0.133470 -0.777107 -2.419834 17 8 0 -0.193498 -1.926082 -2.828603 18 6 0 -0.829395 1.393186 -2.441188 19 8 0 -1.542514 2.300038 -2.839040 20 6 0 0.607963 -0.077966 -1.350375 21 1 0 1.517500 -0.485380 -0.914379 22 6 0 0.161689 1.252528 -1.326905 23 1 0 0.800256 2.109520 -1.082326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480352 0.000000 3 C 2.533412 2.725274 0.000000 4 C 1.523217 2.512377 1.496936 0.000000 5 H 1.124611 2.143641 3.286417 2.184819 0.000000 6 H 1.126955 2.110732 3.293707 2.169287 1.803211 7 H 2.172186 3.302441 2.159650 1.123547 2.287167 8 H 2.173270 3.227585 2.118921 1.125435 2.930820 9 H 3.516750 3.827559 1.104429 2.201058 4.172834 10 H 2.211501 1.100141 3.792267 3.500104 2.468854 11 C 2.904519 2.410695 1.388604 2.487283 3.831623 12 H 3.980643 3.423623 2.158966 3.432517 4.927561 13 C 2.505044 1.400000 2.389198 2.879570 3.386546 14 H 3.468017 2.183094 3.388528 3.958130 4.310308 15 O 3.572610 4.034662 3.691020 3.401548 3.005003 16 C 3.008649 3.093617 3.693059 3.403002 2.407063 17 O 3.478438 3.606746 4.746616 4.208138 2.596171 18 C 3.645218 4.003925 2.786507 2.984157 3.499793 19 O 4.496866 5.041880 3.309794 3.519746 4.386902 20 C 2.805551 2.337113 2.840513 3.084160 2.768741 21 H 3.287202 2.325109 3.473876 3.834601 3.351109 22 C 3.201972 3.038549 2.065074 2.765079 3.387146 23 H 4.080664 3.702288 2.396141 3.517437 4.414350 6 7 8 9 10 6 H 0.000000 7 H 2.873128 0.000000 8 H 2.263393 1.803732 0.000000 9 H 4.222391 2.502802 2.550730 0.000000 10 H 2.638984 4.158928 4.212145 4.886244 0.000000 11 C 3.514407 3.393467 2.948149 2.160179 3.402531 12 H 4.498270 4.295933 3.709207 2.485969 4.341729 13 C 3.025018 3.834937 3.438834 3.394919 2.180181 14 H 3.820383 4.931488 4.421857 4.307772 2.552689 15 O 4.600438 2.729161 4.425296 4.030927 4.428250 16 C 4.044662 3.135763 4.495849 4.363158 3.230715 17 O 4.325909 3.919276 5.218510 5.484221 3.410780 18 C 4.708183 2.433990 3.965782 2.865521 4.665969 19 O 5.464044 2.776308 4.283859 2.979218 5.791036 20 C 3.894837 3.233355 4.184989 3.604647 2.678496 21 H 4.251327 4.181432 4.864916 4.318002 2.344800 22 C 4.293525 2.808507 3.801413 2.480996 3.736744 23 H 5.114668 3.673800 4.424321 2.533513 4.411778 11 12 13 14 15 11 C 0.000000 12 H 1.098346 0.000000 13 C 1.400571 2.191228 0.000000 14 H 2.166423 2.529158 1.097542 0.000000 15 O 4.618949 5.506298 4.743722 5.694474 0.000000 16 C 4.247809 5.213021 3.970273 4.799062 1.416095 17 O 5.229495 6.240594 4.718084 5.455348 2.234027 18 C 3.808237 4.531501 4.308954 5.276315 1.404906 19 O 4.499265 5.075745 5.243734 6.232721 2.237172 20 C 3.044191 3.922961 2.783413 3.544562 2.355202 21 H 3.234771 4.007337 2.615990 3.065253 3.359478 22 C 2.619698 3.325238 3.040120 3.907545 2.361996 23 H 2.639936 2.989384 3.295560 3.977407 3.308839 16 17 18 19 20 16 C 0.000000 17 O 1.221000 0.000000 18 C 2.279240 3.401763 0.000000 19 O 3.410273 4.436220 1.220330 0.000000 20 C 1.477249 2.498606 2.328124 3.534909 0.000000 21 H 2.253265 2.944044 3.371657 4.563612 1.087812 22 C 2.324012 3.533386 1.497886 2.507616 1.403540 23 H 3.315628 4.508117 2.239510 2.934436 2.212221 21 22 23 21 H 0.000000 22 C 2.242481 0.000000 23 H 2.697434 1.096368 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 1.102348 -0.889810 1.340946 2 6 0 1.660652 -1.304471 0.034119 3 6 0 1.201137 1.375901 0.211800 4 6 0 0.889874 0.613652 1.461965 5 1 0 0.140068 -1.437018 1.539261 6 1 0 1.827861 -1.222331 2.136614 7 1 0 -0.166554 0.815967 1.786596 8 1 0 1.559071 1.021088 2.269910 9 1 0 0.942703 2.449051 0.248218 10 1 0 1.589946 -2.370720 -0.227458 11 6 0 2.246114 0.947524 -0.596122 12 1 0 2.854639 1.680678 -1.142517 13 6 0 2.459639 -0.431640 -0.714070 14 1 0 3.239610 -0.806832 -1.388957 15 8 0 -2.184778 -0.093365 0.190287 16 6 0 -1.414525 -1.184209 -0.280981 17 8 0 -1.808485 -2.291086 0.051372 18 6 0 -1.539248 1.090333 -0.204570 19 8 0 -2.019760 2.137703 0.197090 20 6 0 -0.289049 -0.665282 -1.084898 21 1 0 0.240554 -1.283109 -1.806803 22 6 0 -0.331055 0.735934 -1.015946 23 1 0 -0.039026 1.399613 -1.838304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410160 0.8473044 0.6495351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5130810940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003103 0.003444 0.000146 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.443304943170E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9991 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 -0.002351368 0.001175734 0.001355713 2 6 0.011454839 0.017766444 0.002181937 3 6 -0.012996994 0.001868328 -0.002295749 4 6 0.001259729 -0.000152056 -0.001794943 5 1 -0.001007653 -0.000243547 0.000564196 6 1 -0.000217457 -0.000278739 -0.000260022 7 1 -0.000314874 0.000638940 0.000091563 8 1 0.000027495 -0.000357760 -0.000029166 9 1 0.000209428 0.000192874 -0.001282466 10 1 -0.001539571 -0.001266837 0.003650969 11 6 -0.002086688 -0.005384939 0.007123732 12 1 0.006104389 -0.000250315 -0.002564738 13 6 -0.011841510 -0.013577253 -0.001373675 14 1 0.004503519 -0.000658272 -0.004229443 15 8 -0.000769109 -0.000791558 0.001526201 16 6 -0.001040733 -0.001360525 -0.002079573 17 8 0.000588837 0.000578735 -0.000282407 18 6 -0.004281126 -0.001631814 0.003326010 19 8 0.002241257 -0.000127035 -0.001449438 20 6 0.000027578 -0.000527467 0.006973212 21 1 0.003711417 0.000954397 -0.004052381 22 6 0.010024006 0.002442714 -0.007796472 23 1 -0.001705410 0.000989951 0.002696941 ------------------------------------------------------------------- Cartesian Forces: Max 0.017766444 RMS 0.004609962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017020778 RMS 0.001980545 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 --- -0.05589 0.00030 0.00288 0.00425 0.00595 Eigenvalues --- 0.00919 0.01093 0.01276 0.01720 0.02216 Eigenvalues --- 0.02226 0.02406 0.02628 0.02695 0.02934 Eigenvalues --- 0.02957 0.03103 0.03496 0.03614 0.03682 Eigenvalues --- 0.03716 0.03815 0.04123 0.04262 0.04871 Eigenvalues --- 0.04938 0.05292 0.05516 0.05736 0.06642 Eigenvalues --- 0.07165 0.07342 0.09241 0.09453 0.11453 Eigenvalues --- 0.11744 0.13050 0.15065 0.16395 0.19925 Eigenvalues --- 0.25357 0.26172 0.27843 0.28715 0.29072 Eigenvalues --- 0.31035 0.31502 0.31967 0.32153 0.32260 Eigenvalues --- 0.32321 0.32704 0.33463 0.35276 0.37139 Eigenvalues --- 0.37892 0.38403 0.40469 0.40869 0.46256 Eigenvalues --- 0.49824 1.10370 1.11155 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D74 1 -0.63347 -0.49939 0.17039 -0.15272 -0.12851 D83 D80 D84 D77 A46 1 0.12712 0.12535 -0.12057 -0.11170 0.10691 RFO step: Lambda0=3.998666414D-04 Lambda=-1.16344518D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.05746263 RMS(Int)= 0.00206561 Iteration 2 RMS(Cart)= 0.00248575 RMS(Int)= 0.00085272 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00085272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79746 0.00411 0.00000 0.01823 0.01933 2.81679 R2 2.87846 -0.00063 0.00000 -0.00381 -0.00368 2.87478 R3 2.12521 -0.00024 0.00000 -0.00124 -0.00124 2.12396 R4 2.12964 0.00007 0.00000 -0.00012 -0.00012 2.12952 R5 2.07896 -0.00010 0.00000 0.00337 0.00337 2.08234 R6 2.64562 -0.01702 0.00000 -0.04143 -0.04181 2.60380 R7 4.41650 0.00142 0.00000 -0.20695 -0.20801 4.20849 R8 2.82880 -0.00206 0.00000 -0.01567 -0.01669 2.81211 R9 2.08707 0.00036 0.00000 -0.00280 -0.00280 2.08427 R10 2.62408 0.00702 0.00000 0.02138 0.02208 2.64616 R11 3.90242 0.00321 0.00000 0.03256 0.03334 3.93576 R12 2.12320 0.00012 0.00000 0.00051 0.00051 2.12370 R13 2.12676 -0.00009 0.00000 0.00009 0.00009 2.12686 R14 2.07557 0.00058 0.00000 -0.00101 -0.00101 2.07456 R15 2.64670 -0.00032 0.00000 -0.00376 -0.00348 2.64322 R16 2.07405 0.00080 0.00000 0.00201 0.00201 2.07606 R17 2.67603 -0.00075 0.00000 -0.00574 -0.00602 2.67001 R18 2.65489 0.00020 0.00000 0.00346 0.00322 2.65811 R19 2.30736 -0.00048 0.00000 -0.00024 -0.00024 2.30711 R20 2.79160 0.00177 0.00000 0.01321 0.01326 2.80486 R21 2.30609 -0.00093 0.00000 -0.00047 -0.00047 2.30562 R22 2.83059 -0.00012 0.00000 -0.00763 -0.00751 2.82308 R23 2.05567 0.00112 0.00000 0.00316 0.00316 2.05882 R24 2.65231 -0.00029 0.00000 0.01344 0.01348 2.66579 R25 2.07184 0.00038 0.00000 -0.00206 -0.00206 2.06978 A1 1.98146 0.00069 0.00000 0.00275 0.00402 1.98548 A2 1.91993 0.00030 0.00000 0.00229 0.00208 1.92201 A3 1.87321 -0.00016 0.00000 0.00008 -0.00051 1.87270 A4 1.92506 -0.00068 0.00000 0.00090 0.00045 1.92551 A5 1.90175 0.00009 0.00000 0.00079 0.00046 1.90221 A6 1.85749 -0.00029 0.00000 -0.00756 -0.00736 1.85013 A7 2.04557 -0.00022 0.00000 -0.01460 -0.01545 2.03012 A8 2.10875 0.00123 0.00000 0.00690 0.00596 2.11470 A9 1.60225 0.00168 0.00000 0.07469 0.07513 1.67738 A10 2.11047 -0.00141 0.00000 -0.00372 -0.00381 2.10666 A11 1.66856 -0.00021 0.00000 -0.01059 -0.00990 1.65867 A12 1.62053 0.00050 0.00000 -0.00711 -0.00788 1.61265 A13 2.00269 -0.00022 0.00000 0.01067 0.01083 2.01352 A14 2.07750 -0.00154 0.00000 0.01190 0.01214 2.08965 A15 1.75630 0.00316 0.00000 0.02331 0.02287 1.77917 A16 2.08867 0.00240 0.00000 0.00311 0.00136 2.09004 A17 1.71844 -0.00059 0.00000 -0.00348 -0.00419 1.71426 A18 1.68790 -0.00366 0.00000 -0.06911 -0.06862 1.61927 A19 1.99023 -0.00173 0.00000 -0.01754 -0.01852 1.97171 A20 1.90906 0.00106 0.00000 0.00765 0.00791 1.91697 A21 1.90861 0.00014 0.00000 0.00319 0.00354 1.91215 A22 1.92317 0.00029 0.00000 0.00410 0.00423 1.92739 A23 1.86666 0.00066 0.00000 0.00728 0.00778 1.87444 A24 1.86134 -0.00036 0.00000 -0.00398 -0.00417 1.85718 A25 2.09492 0.00315 0.00000 0.06223 0.06002 2.15494 A26 2.05726 -0.00059 0.00000 -0.00049 0.00009 2.05735 A27 2.13051 -0.00263 0.00000 -0.06414 -0.06538 2.06513 A28 2.07363 0.00177 0.00000 -0.01131 -0.01188 2.06174 A29 2.11890 -0.00259 0.00000 -0.03688 -0.03778 2.08112 A30 2.09065 0.00082 0.00000 0.04779 0.04628 2.13693 A31 1.88133 0.00036 0.00000 0.00363 0.00321 1.88454 A32 2.01777 0.00020 0.00000 0.00317 0.00318 2.02094 A33 1.90172 -0.00033 0.00000 0.00148 0.00147 1.90319 A34 2.36370 0.00013 0.00000 -0.00465 -0.00465 2.35906 A35 2.03722 -0.00035 0.00000 -0.00493 -0.00511 2.03212 A36 1.90024 0.00003 0.00000 0.00163 0.00160 1.90184 A37 2.34474 0.00036 0.00000 0.00452 0.00434 2.34908 A38 1.85349 0.00016 0.00000 -0.05271 -0.05359 1.79990 A39 1.32458 0.00192 0.00000 0.10882 0.11033 1.43491 A40 1.84885 -0.00107 0.00000 -0.00381 -0.00495 1.84391 A41 2.13241 -0.00055 0.00000 -0.00135 -0.00081 2.13161 A42 1.87671 -0.00017 0.00000 -0.00705 -0.00720 1.86951 A43 2.23215 0.00037 0.00000 -0.01119 -0.01394 2.21821 A44 1.77531 -0.00237 0.00000 -0.03689 -0.03618 1.73913 A45 1.89272 0.00008 0.00000 0.01076 0.01062 1.90334 A46 1.63155 0.00062 0.00000 -0.01501 -0.01557 1.61598 A47 1.86185 0.00016 0.00000 0.00278 0.00250 1.86435 A48 2.06908 0.00087 0.00000 0.01016 0.00945 2.07854 A49 2.16460 -0.00008 0.00000 0.01219 0.01239 2.17699 D1 -2.86320 -0.00054 0.00000 -0.03242 -0.03257 -2.89577 D2 0.48146 0.00176 0.00000 0.03033 0.03045 0.51191 D3 -1.16609 0.00008 0.00000 -0.00678 -0.00691 -1.17301 D4 -0.69661 -0.00070 0.00000 -0.02745 -0.02738 -0.72399 D5 2.64805 0.00161 0.00000 0.03530 0.03564 2.68368 D6 1.00049 -0.00007 0.00000 -0.00181 -0.00173 0.99877 D7 1.31737 -0.00097 0.00000 -0.03516 -0.03529 1.28208 D8 -1.62116 0.00134 0.00000 0.02759 0.02772 -1.59343 D9 3.01447 -0.00035 0.00000 -0.00952 -0.00964 3.00484 D10 0.06484 -0.00011 0.00000 -0.01342 -0.01289 0.05195 D11 2.22693 -0.00016 0.00000 -0.01481 -0.01468 2.21225 D12 -2.02379 0.00008 0.00000 -0.01345 -0.01314 -2.03692 D13 -2.09896 -0.00050 0.00000 -0.01917 -0.01897 -2.11793 D14 0.06313 -0.00055 0.00000 -0.02056 -0.02076 0.04237 D15 2.09560 -0.00030 0.00000 -0.01920 -0.01923 2.07637 D16 2.15126 0.00019 0.00000 -0.01101 -0.01061 2.14065 D17 -1.96983 0.00014 0.00000 -0.01240 -0.01240 -1.98224 D18 0.06264 0.00039 0.00000 -0.01104 -0.01087 0.05177 D19 -0.51574 -0.00068 0.00000 -0.02789 -0.02798 -0.54372 D20 2.63139 0.00155 0.00000 0.05514 0.05279 2.68417 D21 2.83649 0.00156 0.00000 0.03840 0.03906 2.87555 D22 -0.29957 0.00379 0.00000 0.12143 0.11983 -0.17974 D23 1.12146 0.00169 0.00000 0.05569 0.05593 1.17739 D24 -2.01459 0.00392 0.00000 0.13872 0.13670 -1.87790 D25 -0.78626 -0.00010 0.00000 -0.01673 -0.01716 -0.80342 D26 -2.87929 0.00014 0.00000 -0.04251 -0.04101 -2.92029 D27 1.20595 -0.00069 0.00000 -0.04975 -0.04971 1.15624 D28 1.26551 -0.00012 0.00000 -0.02288 -0.02348 1.24203 D29 -0.82752 0.00011 0.00000 -0.04867 -0.04733 -0.87485 D30 -3.02547 -0.00072 0.00000 -0.05590 -0.05604 -3.08150 D31 -2.89787 -0.00149 0.00000 -0.02892 -0.02950 -2.92737 D32 1.29229 -0.00126 0.00000 -0.05471 -0.05335 1.23894 D33 -0.90566 -0.00209 0.00000 -0.06195 -0.06205 -0.96771 D34 3.02547 -0.00017 0.00000 -0.04375 -0.04425 2.98122 D35 0.87100 -0.00053 0.00000 -0.04413 -0.04433 0.82667 D36 -1.14559 -0.00061 0.00000 -0.04555 -0.04593 -1.19152 D37 -0.61264 0.00183 0.00000 0.00859 0.00848 -0.60416 D38 -2.76711 0.00148 0.00000 0.00822 0.00839 -2.75871 D39 1.49948 0.00139 0.00000 0.00679 0.00680 1.50628 D40 1.20064 -0.00109 0.00000 -0.05534 -0.05528 1.14536 D41 -0.95382 -0.00144 0.00000 -0.05572 -0.05536 -1.00919 D42 -2.97042 -0.00152 0.00000 -0.05714 -0.05696 -3.02738 D43 -2.54849 -0.00251 0.00000 -0.08518 -0.08783 -2.63632 D44 0.62618 -0.00001 0.00000 -0.00350 -0.00361 0.62257 D45 0.07191 -0.00123 0.00000 -0.02790 -0.02990 0.04202 D46 -3.03660 0.00127 0.00000 0.05378 0.05432 -2.98228 D47 1.88251 -0.00355 0.00000 -0.07373 -0.07589 1.80662 D48 -1.22601 -0.00105 0.00000 0.00795 0.00833 -1.21768 D49 0.97872 -0.00074 0.00000 -0.03080 -0.03055 0.94817 D50 -0.97984 0.00011 0.00000 -0.02135 -0.02094 -1.00078 D51 3.07498 -0.00012 0.00000 -0.03140 -0.03084 3.04414 D52 -1.06838 -0.00117 0.00000 -0.04717 -0.04690 -1.11528 D53 -3.02693 -0.00032 0.00000 -0.03772 -0.03729 -3.06423 D54 1.02788 -0.00055 0.00000 -0.04777 -0.04719 0.98069 D55 3.09549 -0.00262 0.00000 -0.03258 -0.03236 3.06312 D56 1.13693 -0.00177 0.00000 -0.02314 -0.02276 1.11418 D57 -1.09144 -0.00200 0.00000 -0.03318 -0.03265 -1.12409 D58 -0.05548 0.00035 0.00000 0.02080 0.02160 -0.03388 D59 3.08067 -0.00185 0.00000 -0.06113 -0.06220 3.01847 D60 3.11990 0.00279 0.00000 0.10168 0.09893 -3.06435 D61 -0.02714 0.00058 0.00000 0.01975 0.01514 -0.01200 D62 3.07073 0.00011 0.00000 0.03809 0.03822 3.10895 D63 -0.07053 0.00041 0.00000 0.03819 0.03822 -0.03230 D64 -3.05725 -0.00072 0.00000 -0.06489 -0.06481 -3.12205 D65 0.04348 0.00004 0.00000 -0.03957 -0.03969 0.00379 D66 2.04469 -0.00192 0.00000 -0.05418 -0.05430 1.99040 D67 -2.78506 0.00037 0.00000 0.04468 0.04528 -2.73979 D68 0.07165 -0.00070 0.00000 -0.02206 -0.02204 0.04961 D69 -1.09646 -0.00153 0.00000 -0.05405 -0.05430 -1.15076 D70 0.35696 0.00075 0.00000 0.04481 0.04527 0.40223 D71 -3.06951 -0.00031 0.00000 -0.02193 -0.02204 -3.09155 D72 -1.98069 0.00040 0.00000 0.02879 0.02861 -1.95208 D73 0.00102 -0.00044 0.00000 0.02627 0.02627 0.02728 D74 2.54721 0.00080 0.00000 0.06518 0.06558 2.61278 D75 1.10986 0.00133 0.00000 0.06007 0.05984 1.16970 D76 3.09157 0.00048 0.00000 0.05755 0.05750 -3.13412 D77 -0.64543 0.00172 0.00000 0.09646 0.09681 -0.54862 D78 -0.11924 -0.00151 0.00000 0.02660 0.02799 -0.09125 D79 -2.01936 0.00107 0.00000 0.06271 0.06354 -1.95582 D80 1.75874 -0.00067 0.00000 0.02225 0.02297 1.78171 D81 1.85692 -0.00190 0.00000 -0.03839 -0.03787 1.81905 D82 -0.04319 0.00068 0.00000 -0.00228 -0.00233 -0.04552 D83 -2.54827 -0.00106 0.00000 -0.04274 -0.04290 -2.59117 D84 -1.59085 -0.00326 0.00000 -0.10794 -0.10663 -1.69748 D85 2.79222 -0.00067 0.00000 -0.07184 -0.07109 2.72113 D86 0.28713 -0.00241 0.00000 -0.11230 -0.11166 0.17548 Item Value Threshold Converged? Maximum Force 0.017021 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.276330 0.001800 NO RMS Displacement 0.057844 0.001200 NO Predicted change in Energy=-6.544111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553678 -0.943699 0.212947 2 6 0 -0.112316 -0.989333 0.590070 3 6 0 -1.090665 1.518859 0.343576 4 6 0 -2.116578 0.466010 0.112352 5 1 0 -1.719306 -1.499789 -0.749655 6 1 0 -2.124527 -1.511042 1.001705 7 1 0 -2.607851 0.609938 -0.888096 8 1 0 -2.922531 0.605941 0.885382 9 1 0 -1.414817 2.550375 0.125863 10 1 0 0.400632 -1.953562 0.443830 11 6 0 -0.060467 1.294099 1.264975 12 1 0 0.434097 2.096465 1.827826 13 6 0 0.452489 -0.003015 1.368982 14 1 0 1.333016 -0.241128 1.981279 15 8 0 -0.950467 0.095159 -3.012286 16 6 0 -0.087694 -0.804862 -2.347531 17 8 0 -0.112649 -1.958093 -2.747483 18 6 0 -0.822277 1.353723 -2.397360 19 8 0 -1.522028 2.249037 -2.841612 20 6 0 0.653563 -0.073431 -1.289892 21 1 0 1.606850 -0.428132 -0.899503 22 6 0 0.174661 1.253466 -1.289282 23 1 0 0.773974 2.133081 -1.030939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490579 0.000000 3 C 2.509111 2.703508 0.000000 4 C 1.521268 2.522558 1.488103 0.000000 5 H 1.123954 2.153566 3.271479 2.182944 0.000000 6 H 1.126892 2.119108 3.268380 2.167890 1.797663 7 H 2.176549 3.312149 2.155227 1.123815 2.293387 8 H 2.174238 3.244906 2.117240 1.125485 2.924926 9 H 3.497916 3.800201 1.102949 2.199370 4.154885 10 H 2.211890 1.101925 3.780440 3.507214 2.474764 11 C 2.888630 2.381648 1.400287 2.498372 3.823126 12 H 3.975133 3.369386 2.204888 3.479537 4.920732 13 C 2.499201 1.377873 2.397683 2.898138 3.383142 14 H 3.457398 2.141088 3.413775 3.986556 4.284729 15 O 3.441689 3.854295 3.648066 3.355698 2.873060 16 C 2.953715 2.943490 3.694278 3.432566 2.387109 17 O 3.445244 3.475306 4.753983 4.250960 2.604363 18 C 3.553421 3.862473 2.758991 2.960052 3.414985 19 O 4.418699 4.924507 3.296157 3.501225 4.297545 20 C 2.808523 2.227039 2.871574 3.151343 2.820791 21 H 3.390028 2.342927 3.551423 3.960714 3.497745 22 C 3.173544 2.940148 2.082717 2.799007 3.385074 23 H 4.053614 3.628036 2.396547 3.527255 4.415123 6 7 8 9 10 6 H 0.000000 7 H 2.881580 0.000000 8 H 2.265383 1.801184 0.000000 9 H 4.214961 2.493338 2.575052 0.000000 10 H 2.623638 4.170914 4.217752 4.866457 0.000000 11 C 3.492631 3.404843 2.968007 2.170270 3.381448 12 H 4.499238 4.340443 3.791677 2.553663 4.280103 13 C 3.008330 3.851726 3.463445 3.398819 2.159451 14 H 3.811411 4.948541 4.475287 4.334240 2.483046 15 O 4.480002 2.743010 4.397926 4.011444 4.238805 16 C 3.983059 3.237715 4.525306 4.374534 3.057724 17 O 4.278307 4.034617 5.259982 5.502548 3.232330 18 C 4.632103 2.453441 3.968204 2.854774 4.528355 19 O 5.410386 2.771621 4.307163 2.984661 5.670325 20 C 3.877619 3.356375 4.240496 3.628624 2.569953 21 H 4.325559 4.340671 4.976988 4.365014 2.363566 22 C 4.263496 2.883999 3.839408 2.492197 3.652365 23 H 5.080608 3.711752 4.434928 2.510603 4.360616 11 12 13 14 15 11 C 0.000000 12 H 1.097810 0.000000 13 C 1.398729 2.149114 0.000000 14 H 2.193583 2.509172 1.098605 0.000000 15 O 4.530400 5.417466 4.601460 5.501189 0.000000 16 C 4.178107 5.111123 3.840212 4.590731 1.412910 17 O 5.165200 6.137738 4.592058 5.234415 2.233361 18 C 3.741205 4.470162 4.201321 5.134327 1.406610 19 O 4.462301 5.064914 5.167161 6.132901 2.234950 20 C 2.984514 3.804837 2.667396 3.345197 2.359656 21 H 3.229704 3.897085 2.580562 2.899804 3.358207 22 C 2.565379 3.239494 2.953354 3.777852 2.361426 23 H 2.582906 2.879131 3.228913 3.875933 3.324539 16 17 18 19 20 16 C 0.000000 17 O 1.220871 0.000000 18 C 2.280698 3.405038 0.000000 19 O 3.409945 4.437922 1.220081 0.000000 20 C 1.484268 2.502719 2.332671 3.540464 0.000000 21 H 2.260573 2.951692 3.364408 4.552900 1.089483 22 C 2.329257 3.538786 1.493912 2.505922 1.410675 23 H 3.332776 4.524414 2.241098 2.926364 2.224916 21 22 23 21 H 0.000000 22 C 2.242959 0.000000 23 H 2.696436 1.095280 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 1.031775 -0.829409 1.386962 2 6 0 1.526385 -1.309896 0.065478 3 6 0 1.238421 1.374573 0.205692 4 6 0 0.906656 0.683767 1.481298 5 1 0 0.050268 -1.318398 1.633551 6 1 0 1.761603 -1.186377 2.167866 7 1 0 -0.128743 0.960419 1.819490 8 1 0 1.612253 1.071878 2.267568 9 1 0 1.010553 2.453408 0.179452 10 1 0 1.408296 -2.386343 -0.138372 11 6 0 2.238498 0.855207 -0.625516 12 1 0 2.852768 1.473709 -1.292836 13 6 0 2.364616 -0.535462 -0.706632 14 1 0 3.044073 -1.025044 -1.417674 15 8 0 -2.115868 -0.059536 0.227282 16 6 0 -1.395849 -1.173238 -0.260114 17 8 0 -1.814278 -2.267716 0.082755 18 6 0 -1.473039 1.105923 -0.227719 19 8 0 -1.959894 2.167615 0.124958 20 6 0 -0.269193 -0.692464 -1.098301 21 1 0 0.193379 -1.317672 -1.861265 22 6 0 -0.287782 0.717255 -1.049835 23 1 0 0.032947 1.373983 -1.865605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279421 0.8766535 0.6714127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5944017534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.015563 0.000414 0.011661 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477988139273E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9990 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 -0.000249381 -0.002747898 0.003405419 2 6 -0.007663540 -0.010349659 -0.017989281 3 6 0.004735403 0.005646910 0.002253713 4 6 0.000697456 -0.002502834 -0.000573853 5 1 -0.000271043 0.000027798 0.000086923 6 1 0.000201479 0.000021883 0.000026085 7 1 0.000184083 0.000424683 -0.000204330 8 1 -0.000063717 -0.000399527 0.000182979 9 1 -0.000318740 0.000848512 0.000059066 10 1 -0.001974212 -0.002031550 0.002678404 11 6 0.000574413 -0.006383970 0.007073880 12 1 -0.001130614 0.004106410 -0.003514293 13 6 -0.001115179 0.007208229 0.011120091 14 1 0.002446686 0.004235911 -0.000293095 15 8 -0.000459097 -0.000632966 0.000881037 16 6 0.002144661 0.000672087 -0.000331778 17 8 0.000374194 0.000347370 -0.000103448 18 6 -0.000756229 -0.001968795 0.001211320 19 8 0.000399087 0.000436228 -0.000680420 20 6 -0.004027640 -0.001739964 0.004794200 21 1 0.003268881 0.000992161 -0.004906191 22 6 0.003015507 0.003479532 -0.005532987 23 1 -0.000012461 0.000309449 0.000356560 ------------------------------------------------------------------- Cartesian Forces: Max 0.017989281 RMS 0.003915392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016627436 RMS 0.001843602 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 --- -0.05653 -0.00501 0.00291 0.00472 0.00607 Eigenvalues --- 0.00917 0.01097 0.01251 0.01688 0.02195 Eigenvalues --- 0.02234 0.02453 0.02531 0.02771 0.02943 Eigenvalues --- 0.03031 0.03380 0.03562 0.03675 0.03711 Eigenvalues --- 0.03746 0.04009 0.04245 0.04490 0.04642 Eigenvalues --- 0.04948 0.05286 0.05493 0.05749 0.06648 Eigenvalues --- 0.07166 0.07346 0.09254 0.09408 0.11445 Eigenvalues --- 0.11788 0.12970 0.15068 0.16395 0.19954 Eigenvalues --- 0.25446 0.26182 0.27989 0.28714 0.29084 Eigenvalues --- 0.31367 0.31577 0.31967 0.32162 0.32261 Eigenvalues --- 0.32321 0.32795 0.33446 0.35342 0.37277 Eigenvalues --- 0.37921 0.39438 0.40463 0.40869 0.46607 Eigenvalues --- 0.49975 1.10373 1.11155 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D80 1 -0.61900 -0.51413 0.16616 -0.14615 0.13068 D84 D83 D74 D85 D44 1 -0.12854 0.12374 -0.12132 -0.10899 0.10756 RFO step: Lambda0=1.085763661D-07 Lambda=-1.24679907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04574406 RMS(Int)= 0.00179673 Iteration 2 RMS(Cart)= 0.00158139 RMS(Int)= 0.00113774 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00113773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81679 -0.00246 0.00000 -0.01168 -0.01201 2.80478 R2 2.87478 0.00096 0.00000 0.00265 0.00253 2.87731 R3 2.12396 -0.00005 0.00000 -0.00075 -0.00075 2.12322 R4 2.12952 -0.00009 0.00000 0.00040 0.00040 2.12991 R5 2.08234 0.00050 0.00000 0.00009 0.00009 2.08242 R6 2.60380 0.01663 0.00000 0.04332 0.04349 2.64729 R7 4.20849 0.00315 0.00000 -0.09947 -0.09894 4.10956 R8 2.81211 0.00385 0.00000 0.00898 0.00925 2.82136 R9 2.08427 0.00088 0.00000 -0.00225 -0.00225 2.08203 R10 2.64616 -0.00121 0.00000 0.01374 0.01389 2.66005 R11 3.93576 0.00284 0.00000 0.12558 0.12487 4.06063 R12 2.12370 0.00016 0.00000 0.00012 0.00012 2.12382 R13 2.12686 0.00012 0.00000 0.00104 0.00104 2.12789 R14 2.07456 0.00069 0.00000 0.00060 0.00060 2.07516 R15 2.64322 -0.00188 0.00000 -0.03681 -0.03643 2.60679 R16 2.07606 0.00088 0.00000 -0.00048 -0.00048 2.07558 R17 2.67001 -0.00057 0.00000 -0.00958 -0.00983 2.66018 R18 2.65811 0.00020 0.00000 -0.00007 -0.00018 2.65792 R19 2.30711 -0.00030 0.00000 0.00035 0.00035 2.30746 R20 2.80486 -0.00176 0.00000 0.00327 0.00323 2.80809 R21 2.30562 0.00034 0.00000 0.00089 0.00089 2.30651 R22 2.82308 -0.00010 0.00000 -0.00677 -0.00661 2.81648 R23 2.05882 0.00078 0.00000 0.00208 0.00208 2.06091 R24 2.66579 0.00179 0.00000 0.01910 0.01907 2.68486 R25 2.06978 0.00033 0.00000 -0.00505 -0.00505 2.06473 A1 1.98548 -0.00171 0.00000 -0.00975 -0.00998 1.97550 A2 1.92201 0.00025 0.00000 0.01065 0.01073 1.93273 A3 1.87270 0.00087 0.00000 0.00053 0.00060 1.87330 A4 1.92551 0.00043 0.00000 0.00064 0.00053 1.92604 A5 1.90221 0.00057 0.00000 0.00270 0.00298 1.90519 A6 1.85013 -0.00029 0.00000 -0.00456 -0.00461 1.84553 A7 2.03012 -0.00019 0.00000 -0.00310 -0.00417 2.02595 A8 2.11470 -0.00153 0.00000 -0.01857 -0.01914 2.09557 A9 1.67738 0.00127 0.00000 0.03886 0.03911 1.71648 A10 2.10666 0.00127 0.00000 0.00254 0.00145 2.10811 A11 1.65867 0.00111 0.00000 0.00284 0.00283 1.66149 A12 1.61265 -0.00062 0.00000 0.02919 0.02888 1.64152 A13 2.01352 0.00072 0.00000 0.00977 0.00960 2.02312 A14 2.08965 -0.00070 0.00000 -0.02121 -0.02183 2.06782 A15 1.77917 -0.00189 0.00000 -0.03756 -0.03742 1.74175 A16 2.09004 -0.00035 0.00000 0.02125 0.02150 2.11153 A17 1.71426 -0.00012 0.00000 -0.00263 -0.00231 1.71195 A18 1.61927 0.00263 0.00000 0.01810 0.01787 1.63714 A19 1.97171 0.00302 0.00000 0.01432 0.01476 1.98647 A20 1.91697 -0.00117 0.00000 0.00483 0.00509 1.92205 A21 1.91215 -0.00062 0.00000 -0.01343 -0.01393 1.89822 A22 1.92739 -0.00079 0.00000 -0.00836 -0.00856 1.91883 A23 1.87444 -0.00113 0.00000 -0.00096 -0.00104 1.87339 A24 1.85718 0.00056 0.00000 0.00260 0.00267 1.85985 A25 2.15494 -0.00532 0.00000 -0.11748 -0.11732 2.03762 A26 2.05735 0.00031 0.00000 0.00717 0.00713 2.06448 A27 2.06513 0.00488 0.00000 0.10315 0.10084 2.16597 A28 2.06174 -0.00051 0.00000 0.00262 0.00259 2.06433 A29 2.08112 0.00436 0.00000 0.06107 0.05930 2.14042 A30 2.13693 -0.00398 0.00000 -0.06898 -0.06927 2.06766 A31 1.88454 0.00022 0.00000 -0.00104 -0.00157 1.88297 A32 2.02094 0.00014 0.00000 0.00035 0.00049 2.02143 A33 1.90319 -0.00004 0.00000 0.00403 0.00376 1.90695 A34 2.35906 -0.00009 0.00000 -0.00438 -0.00425 2.35481 A35 2.03212 -0.00018 0.00000 -0.00839 -0.00848 2.02363 A36 1.90184 0.00029 0.00000 0.00865 0.00859 1.91043 A37 2.34908 -0.00010 0.00000 0.00012 0.00003 2.34911 A38 1.79990 -0.00171 0.00000 -0.06162 -0.06125 1.73864 A39 1.43491 0.00273 0.00000 0.11260 0.11390 1.54881 A40 1.84391 0.00056 0.00000 0.01649 0.01595 1.85986 A41 2.13161 -0.00102 0.00000 -0.00159 -0.00127 2.13034 A42 1.86951 0.00083 0.00000 -0.00184 -0.00218 1.86732 A43 2.21821 -0.00061 0.00000 -0.02771 -0.03165 2.18656 A44 1.73913 0.00049 0.00000 -0.01252 -0.01226 1.72687 A45 1.90334 -0.00011 0.00000 -0.01479 -0.01615 1.88718 A46 1.61598 -0.00046 0.00000 -0.01756 -0.01695 1.59904 A47 1.86435 -0.00125 0.00000 -0.00773 -0.00796 1.85639 A48 2.07854 0.00072 0.00000 0.02315 0.02272 2.10126 A49 2.17699 0.00067 0.00000 0.01269 0.01247 2.18946 D1 -2.89577 -0.00092 0.00000 -0.03515 -0.03433 -2.93009 D2 0.51191 0.00075 0.00000 0.04291 0.04247 0.55438 D3 -1.17301 0.00096 0.00000 -0.01243 -0.01167 -1.18468 D4 -0.72399 -0.00144 0.00000 -0.03321 -0.03272 -0.75671 D5 2.68368 0.00024 0.00000 0.04485 0.04408 2.72776 D6 0.99877 0.00044 0.00000 -0.01050 -0.01006 0.98870 D7 1.28208 -0.00117 0.00000 -0.03284 -0.03230 1.24978 D8 -1.59343 0.00050 0.00000 0.04522 0.04450 -1.54893 D9 3.00484 0.00071 0.00000 -0.01012 -0.00964 2.99519 D10 0.05195 -0.00085 0.00000 -0.01947 -0.01982 0.03213 D11 2.21225 -0.00059 0.00000 -0.01644 -0.01640 2.19585 D12 -2.03692 -0.00095 0.00000 -0.01830 -0.01835 -2.05527 D13 -2.11793 -0.00023 0.00000 -0.02678 -0.02695 -2.14489 D14 0.04237 0.00003 0.00000 -0.02376 -0.02353 0.01884 D15 2.07637 -0.00034 0.00000 -0.02561 -0.02548 2.05089 D16 2.14065 -0.00046 0.00000 -0.02321 -0.02342 2.11723 D17 -1.98224 -0.00020 0.00000 -0.02018 -0.02000 -2.00224 D18 0.05177 -0.00056 0.00000 -0.02204 -0.02195 0.02982 D19 -0.54372 -0.00165 0.00000 -0.04639 -0.04614 -0.58986 D20 2.68417 0.00016 0.00000 0.02412 0.02731 2.71149 D21 2.87555 0.00034 0.00000 0.03611 0.03536 2.91091 D22 -0.17974 0.00215 0.00000 0.10662 0.10881 -0.07092 D23 1.17739 -0.00073 0.00000 0.01487 0.01428 1.19167 D24 -1.87790 0.00107 0.00000 0.08537 0.08773 -1.79017 D25 -0.80342 -0.00080 0.00000 -0.02242 -0.02241 -0.82583 D26 -2.92029 -0.00029 0.00000 -0.04329 -0.04056 -2.96086 D27 1.15624 -0.00035 0.00000 -0.04293 -0.04345 1.11279 D28 1.24203 -0.00061 0.00000 -0.01912 -0.01964 1.22238 D29 -0.87485 -0.00011 0.00000 -0.03999 -0.03780 -0.91264 D30 -3.08150 -0.00017 0.00000 -0.03963 -0.04068 -3.12218 D31 -2.92737 0.00070 0.00000 -0.01252 -0.01382 -2.94119 D32 1.23894 0.00120 0.00000 -0.03339 -0.03197 1.20697 D33 -0.96771 0.00114 0.00000 -0.03303 -0.03486 -1.00257 D34 2.98122 -0.00059 0.00000 -0.03066 -0.02963 2.95159 D35 0.82667 -0.00066 0.00000 -0.04106 -0.04054 0.78613 D36 -1.19152 -0.00027 0.00000 -0.03923 -0.03865 -1.23017 D37 -0.60416 -0.00142 0.00000 -0.00204 -0.00191 -0.60607 D38 -2.75871 -0.00149 0.00000 -0.01245 -0.01282 -2.77154 D39 1.50628 -0.00110 0.00000 -0.01061 -0.01094 1.49535 D40 1.14536 0.00033 0.00000 -0.01039 -0.00963 1.13574 D41 -1.00919 0.00027 0.00000 -0.02080 -0.02054 -1.02973 D42 -3.02738 0.00065 0.00000 -0.01896 -0.01865 -3.04603 D43 -2.63632 -0.00093 0.00000 -0.06263 -0.05841 -2.69473 D44 0.62257 0.00007 0.00000 0.00258 0.00250 0.62507 D45 0.04202 -0.00153 0.00000 -0.03631 -0.03303 0.00898 D46 -2.98228 -0.00054 0.00000 0.02890 0.02789 -2.95440 D47 1.80662 -0.00016 0.00000 -0.02522 -0.02104 1.78558 D48 -1.21768 0.00083 0.00000 0.03998 0.03988 -1.17780 D49 0.94817 -0.00044 0.00000 -0.06103 -0.06046 0.88770 D50 -1.00078 0.00076 0.00000 -0.04226 -0.04159 -1.04237 D51 3.04414 0.00027 0.00000 -0.04309 -0.04252 3.00162 D52 -1.11528 -0.00063 0.00000 -0.06012 -0.05994 -1.17522 D53 -3.06423 0.00056 0.00000 -0.04135 -0.04107 -3.10530 D54 0.98069 0.00008 0.00000 -0.04218 -0.04200 0.93869 D55 3.06312 -0.00078 0.00000 -0.08499 -0.08518 2.97795 D56 1.11418 0.00041 0.00000 -0.06621 -0.06631 1.04787 D57 -1.12409 -0.00007 0.00000 -0.06704 -0.06724 -1.19133 D58 -0.03388 -0.00003 0.00000 0.01515 0.01476 -0.01912 D59 3.01847 -0.00146 0.00000 -0.05079 -0.04898 2.96949 D60 -3.06435 0.00160 0.00000 0.09177 0.09600 -2.96836 D61 -0.01200 0.00017 0.00000 0.02583 0.03225 0.02025 D62 3.10895 0.00062 0.00000 0.05104 0.05130 -3.12294 D63 -0.03230 0.00077 0.00000 0.05184 0.05185 0.01954 D64 -3.12205 -0.00064 0.00000 -0.05845 -0.05804 3.10309 D65 0.00379 -0.00022 0.00000 -0.03794 -0.03789 -0.03410 D66 1.99040 -0.00084 0.00000 -0.05474 -0.05466 1.93574 D67 -2.73979 0.00115 0.00000 0.04175 0.04303 -2.69676 D68 0.04961 -0.00105 0.00000 -0.04644 -0.04661 0.00301 D69 -1.15076 -0.00065 0.00000 -0.05372 -0.05397 -1.20473 D70 0.40223 0.00133 0.00000 0.04277 0.04372 0.44596 D71 -3.09155 -0.00086 0.00000 -0.04542 -0.04591 -3.13746 D72 -1.95208 -0.00017 0.00000 0.03240 0.03333 -1.91876 D73 0.02728 -0.00048 0.00000 0.00876 0.00858 0.03586 D74 2.61278 -0.00010 0.00000 0.05445 0.05508 2.66787 D75 1.16970 0.00037 0.00000 0.05811 0.05869 1.22839 D76 -3.13412 0.00005 0.00000 0.03447 0.03394 -3.10018 D77 -0.54862 0.00044 0.00000 0.08017 0.08045 -0.46817 D78 -0.09125 0.00220 0.00000 0.06147 0.06161 -0.02964 D79 -1.95582 0.00225 0.00000 0.08544 0.08553 -1.87029 D80 1.78171 0.00188 0.00000 0.03281 0.03236 1.81407 D81 1.81905 0.00085 0.00000 -0.00141 -0.00128 1.81778 D82 -0.04552 0.00090 0.00000 0.02256 0.02264 -0.02287 D83 -2.59117 0.00053 0.00000 -0.03008 -0.03053 -2.62170 D84 -1.69748 -0.00157 0.00000 -0.08800 -0.08630 -1.78378 D85 2.72113 -0.00152 0.00000 -0.06403 -0.06238 2.65876 D86 0.17548 -0.00189 0.00000 -0.11666 -0.11554 0.05993 Item Value Threshold Converged? Maximum Force 0.016627 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.144208 0.001800 NO RMS Displacement 0.045481 0.001200 NO Predicted change in Energy=-6.142399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563925 -0.927643 0.168210 2 6 0 -0.123830 -0.989007 0.522170 3 6 0 -1.083735 1.542397 0.395423 4 6 0 -2.109619 0.493028 0.120764 5 1 0 -1.756907 -1.453135 -0.805957 6 1 0 -2.126858 -1.514252 0.948820 7 1 0 -2.599234 0.686249 -0.872235 8 1 0 -2.914407 0.598093 0.901295 9 1 0 -1.389639 2.580546 0.189152 10 1 0 0.371311 -1.961699 0.370359 11 6 0 -0.064844 1.258149 1.324134 12 1 0 0.395487 2.116707 1.830951 13 6 0 0.430081 -0.028325 1.378181 14 1 0 1.330241 -0.218205 1.978207 15 8 0 -0.991180 0.020496 -2.938839 16 6 0 -0.072871 -0.837586 -2.304769 17 8 0 -0.068370 -1.994277 -2.695951 18 6 0 -0.838806 1.303306 -2.382550 19 8 0 -1.542130 2.179295 -2.859753 20 6 0 0.683042 -0.074148 -1.278176 21 1 0 1.680662 -0.371900 -0.953408 22 6 0 0.193988 1.259443 -1.308887 23 1 0 0.772972 2.152533 -1.061995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484226 0.000000 3 C 2.526520 2.710256 0.000000 4 C 1.522609 2.510162 1.493001 0.000000 5 H 1.123559 2.155522 3.296920 2.184208 0.000000 6 H 1.127102 2.114246 3.276807 2.171440 1.794392 7 H 2.181522 3.298253 2.153296 1.123879 2.300190 8 H 2.165430 3.232637 2.121079 1.126034 2.908960 9 H 3.512577 3.801958 1.101761 2.209248 4.170816 10 H 2.203469 1.101971 3.794269 3.498999 2.484284 11 C 2.891555 2.386700 1.407636 2.492913 3.840758 12 H 3.983976 3.409993 2.139782 3.440440 4.932529 13 C 2.499772 1.400886 2.392618 2.881489 3.403447 14 H 3.486486 2.197385 3.381154 3.973485 4.336716 15 O 3.298598 3.708095 3.666340 3.291711 2.703166 16 C 2.889112 2.831450 3.738609 3.435416 2.336945 17 O 3.402618 3.371935 4.805791 4.276361 2.591537 18 C 3.465444 3.768725 2.798980 2.922002 3.305528 19 O 4.338443 4.846350 3.348423 3.471170 4.178367 20 C 2.805235 2.174685 2.921584 3.174535 2.842172 21 H 3.477675 2.411295 3.622950 4.033383 3.606618 22 C 3.171027 2.917071 2.148793 2.817427 3.378906 23 H 4.057335 3.630855 2.437969 3.530185 4.412106 6 7 8 9 10 6 H 0.000000 7 H 2.895097 0.000000 8 H 2.254883 1.803472 0.000000 9 H 4.229416 2.485562 2.600420 0.000000 10 H 2.603012 4.168910 4.198854 4.875015 0.000000 11 C 3.475481 3.402093 2.955415 2.189064 3.386346 12 H 4.508242 4.280394 3.758437 2.469276 4.332125 13 C 2.988355 3.840799 3.435902 3.395788 2.181076 14 H 3.832872 4.937999 4.454562 4.293189 2.558221 15 O 4.331179 2.701836 4.333480 4.061644 4.090998 16 C 3.906735 3.279746 4.518223 4.431381 2.935513 17 O 4.213330 4.112959 5.268822 5.567637 3.097844 18 C 4.549257 2.400191 3.948301 2.923767 4.438823 19 O 5.337549 2.701274 4.304512 3.078973 5.589518 20 C 3.863800 3.393571 4.259535 3.673752 2.525409 21 H 4.406887 4.409510 5.049304 4.410117 2.448310 22 C 4.263444 2.884667 3.870970 2.548982 3.636903 23 H 5.088979 3.682088 4.457304 2.534847 4.374914 11 12 13 14 15 11 C 0.000000 12 H 1.098130 0.000000 13 C 1.379451 2.192569 0.000000 14 H 2.133938 2.519377 1.098351 0.000000 15 O 4.534625 5.391460 4.545220 5.442730 0.000000 16 C 4.190597 5.104055 3.804206 4.549312 1.407707 17 O 5.171013 6.132552 4.551041 5.192139 2.229323 18 C 3.786894 4.465276 4.186456 5.102545 1.406512 19 O 4.531644 5.075527 5.169457 6.115912 2.229398 20 C 3.017676 3.814342 2.668768 3.323199 2.360037 21 H 3.300159 3.949366 2.668015 2.956483 3.351812 22 C 2.645713 3.260994 2.989050 3.778823 2.365662 23 H 2.682438 2.917690 3.290619 3.895353 3.343704 16 17 18 19 20 16 C 0.000000 17 O 1.221057 0.000000 18 C 2.275109 3.400860 0.000000 19 O 3.401220 4.429165 1.220550 0.000000 20 C 1.485979 2.502319 2.330888 3.539884 0.000000 21 H 2.262282 2.954265 3.346114 4.530908 1.090586 22 C 2.336776 3.546755 1.490416 2.503082 1.420768 23 H 3.346752 4.535825 2.250085 2.931271 2.238957 21 22 23 21 H 0.000000 22 C 2.235586 0.000000 23 H 2.684856 1.092606 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 0.930468 -0.807746 1.404890 2 6 0 1.389631 -1.349551 0.101608 3 6 0 1.337738 1.359307 0.171473 4 6 0 0.924387 0.714096 1.452837 5 1 0 -0.084657 -1.211080 1.667998 6 1 0 1.630007 -1.199996 2.196814 7 1 0 -0.090246 1.087261 1.760037 8 1 0 1.645704 1.054256 2.247787 9 1 0 1.169614 2.446034 0.103381 10 1 0 1.219676 -2.425900 -0.062491 11 6 0 2.323654 0.728223 -0.610283 12 1 0 2.913565 1.372173 -1.276033 13 6 0 2.340252 -0.650454 -0.653418 14 1 0 2.995421 -1.143551 -1.384159 15 8 0 -2.062801 -0.007452 0.273244 16 6 0 -1.411388 -1.138310 -0.254449 17 8 0 -1.867973 -2.219922 0.081149 18 6 0 -1.422481 1.136696 -0.235865 19 8 0 -1.900224 2.209093 0.098004 20 6 0 -0.287012 -0.696921 -1.119947 21 1 0 0.095353 -1.315593 -1.932608 22 6 0 -0.277180 0.723603 -1.095504 23 1 0 0.065133 1.368980 -1.907969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271388 0.8850322 0.6772489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1728194675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.008906 0.003020 0.017740 Ang= 2.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489751399185E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9990 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 -0.003655976 0.000624483 0.003309275 2 6 0.008438680 0.002190669 -0.006258405 3 6 0.003993791 -0.008293532 -0.002958797 4 6 -0.000879524 0.001740107 0.000250463 5 1 -0.000420839 -0.000021126 0.000026361 6 1 -0.000291371 0.000401462 0.000129205 7 1 -0.000482055 -0.000488489 0.000208890 8 1 -0.000244204 0.000444514 -0.000249614 9 1 0.000722363 -0.000242662 0.000410246 10 1 -0.000376127 -0.000808478 0.002561520 11 6 -0.012669685 0.018448119 -0.010336026 12 1 0.004337541 -0.002928143 0.004164866 13 6 0.003381213 -0.007501198 0.002109823 14 1 0.001060756 -0.004763889 -0.000648637 15 8 -0.000229367 -0.000183662 -0.000812303 16 6 0.003806905 -0.001229059 -0.000494583 17 8 0.000551884 -0.000582598 0.000104455 18 6 0.001001658 0.003339771 0.000687281 19 8 -0.000811226 0.001007032 -0.000002497 20 6 -0.005524001 0.004488656 0.008539417 21 1 0.001284183 -0.000754310 -0.002314594 22 6 -0.002813040 -0.004805226 0.001380420 23 1 -0.000181557 -0.000082440 0.000193235 ------------------------------------------------------------------- Cartesian Forces: Max 0.018448119 RMS 0.004155542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010059258 RMS 0.001670077 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 --- -0.05664 -0.00234 0.00289 0.00505 0.00644 Eigenvalues --- 0.01036 0.01101 0.01275 0.01743 0.02181 Eigenvalues --- 0.02285 0.02450 0.02658 0.02761 0.02940 Eigenvalues --- 0.03046 0.03420 0.03575 0.03675 0.03725 Eigenvalues --- 0.03784 0.04058 0.04259 0.04350 0.04969 Eigenvalues --- 0.05294 0.05469 0.05761 0.06595 0.07038 Eigenvalues --- 0.07182 0.07374 0.09301 0.09390 0.11443 Eigenvalues --- 0.11903 0.12957 0.15067 0.16442 0.20205 Eigenvalues --- 0.25828 0.26199 0.28571 0.28825 0.29118 Eigenvalues --- 0.31409 0.31689 0.32014 0.32186 0.32262 Eigenvalues --- 0.32323 0.32911 0.33468 0.35395 0.37332 Eigenvalues --- 0.37996 0.39775 0.40461 0.40871 0.46706 Eigenvalues --- 0.50011 1.10373 1.11161 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D20 D80 1 0.59213 0.53691 -0.15172 0.14122 -0.13749 D84 A39 D70 D83 D85 1 0.13652 -0.12233 -0.11718 -0.11702 0.11637 RFO step: Lambda0=2.254538528D-04 Lambda=-6.79217916D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.07106248 RMS(Int)= 0.00273815 Iteration 2 RMS(Cart)= 0.00289147 RMS(Int)= 0.00101959 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00101958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80478 0.00425 0.00000 0.01508 0.01564 2.82042 R2 2.87731 0.00074 0.00000 0.00182 0.00203 2.87934 R3 2.12322 0.00006 0.00000 -0.00107 -0.00107 2.12214 R4 2.12991 0.00003 0.00000 -0.00003 -0.00003 2.12989 R5 2.08242 0.00019 0.00000 -0.00049 -0.00049 2.08194 R6 2.64729 -0.00490 0.00000 0.01797 0.01771 2.66501 R7 4.10956 -0.00265 0.00000 -0.11588 -0.11691 3.99265 R8 2.82136 -0.00032 0.00000 -0.01828 -0.01867 2.80269 R9 2.08203 -0.00051 0.00000 -0.00190 -0.00190 2.08012 R10 2.66005 -0.00456 0.00000 -0.01711 -0.01716 2.64288 R11 4.06063 -0.00423 0.00000 0.14309 0.14416 4.20479 R12 2.12382 -0.00006 0.00000 -0.00049 -0.00049 2.12333 R13 2.12789 0.00004 0.00000 0.00200 0.00200 2.12989 R14 2.07516 0.00145 0.00000 0.00155 0.00155 2.07672 R15 2.60679 0.01006 0.00000 0.02381 0.02351 2.63030 R16 2.07558 0.00134 0.00000 -0.00132 -0.00132 2.07426 R17 2.66018 0.00138 0.00000 0.01060 0.01028 2.67046 R18 2.65792 0.00122 0.00000 0.02030 0.01998 2.67790 R19 2.30746 0.00052 0.00000 0.00021 0.00021 2.30767 R20 2.80809 -0.00085 0.00000 0.00098 0.00101 2.80910 R21 2.30651 0.00119 0.00000 0.00101 0.00101 2.30751 R22 2.81648 -0.00067 0.00000 -0.01539 -0.01519 2.80128 R23 2.06091 0.00069 0.00000 0.00738 0.00738 2.06829 R24 2.68486 -0.00151 0.00000 -0.03769 -0.03722 2.64765 R25 2.06473 -0.00012 0.00000 -0.00199 -0.00199 2.06273 A1 1.97550 0.00037 0.00000 0.01172 0.01198 1.98748 A2 1.93273 0.00010 0.00000 0.00270 0.00266 1.93539 A3 1.87330 0.00017 0.00000 -0.00582 -0.00590 1.86740 A4 1.92604 -0.00087 0.00000 -0.00662 -0.00676 1.91927 A5 1.90519 0.00020 0.00000 -0.00430 -0.00435 1.90084 A6 1.84553 0.00005 0.00000 0.00154 0.00156 1.84709 A7 2.02595 0.00094 0.00000 0.00335 0.00175 2.02771 A8 2.09557 -0.00046 0.00000 -0.02497 -0.02554 2.07003 A9 1.71648 0.00134 0.00000 0.06180 0.06125 1.77773 A10 2.10811 -0.00097 0.00000 -0.00082 -0.00137 2.10675 A11 1.66149 0.00156 0.00000 0.01505 0.01552 1.67701 A12 1.64152 -0.00144 0.00000 -0.01075 -0.00978 1.63174 A13 2.02312 -0.00026 0.00000 0.00972 0.00935 2.03246 A14 2.06782 0.00158 0.00000 0.02336 0.02337 2.09119 A15 1.74175 0.00212 0.00000 -0.01576 -0.01595 1.72579 A16 2.11153 -0.00144 0.00000 -0.00847 -0.00990 2.10163 A17 1.71195 -0.00024 0.00000 -0.01549 -0.01554 1.69641 A18 1.63714 -0.00152 0.00000 -0.02688 -0.02677 1.61037 A19 1.98647 -0.00065 0.00000 -0.00948 -0.01023 1.97624 A20 1.92205 -0.00056 0.00000 0.00235 0.00222 1.92427 A21 1.89822 0.00094 0.00000 0.00322 0.00382 1.90204 A22 1.91883 0.00088 0.00000 0.00974 0.00998 1.92881 A23 1.87339 -0.00024 0.00000 -0.00073 -0.00050 1.87290 A24 1.85985 -0.00034 0.00000 -0.00506 -0.00518 1.85466 A25 2.03762 0.00709 0.00000 0.08139 0.07947 2.11709 A26 2.06448 -0.00086 0.00000 -0.00291 -0.00255 2.06193 A27 2.16597 -0.00616 0.00000 -0.08762 -0.08744 2.07854 A28 2.06433 -0.00087 0.00000 -0.00516 -0.00560 2.05873 A29 2.14042 -0.00440 0.00000 -0.07468 -0.07480 2.06562 A30 2.06766 0.00524 0.00000 0.06812 0.06544 2.13310 A31 1.88297 -0.00022 0.00000 0.00297 0.00215 1.88512 A32 2.02143 0.00079 0.00000 0.01252 0.01263 2.03405 A33 1.90695 -0.00022 0.00000 -0.01503 -0.01538 1.89157 A34 2.35481 -0.00058 0.00000 0.00253 0.00262 2.35743 A35 2.02363 0.00086 0.00000 0.00461 0.00455 2.02818 A36 1.91043 -0.00094 0.00000 -0.01570 -0.01585 1.89458 A37 2.34911 0.00008 0.00000 0.01097 0.01092 2.36002 A38 1.73864 0.00074 0.00000 0.01478 0.01516 1.75381 A39 1.54881 0.00000 0.00000 0.04705 0.04824 1.59705 A40 1.85986 0.00048 0.00000 0.02622 0.02439 1.88425 A41 2.13034 -0.00176 0.00000 -0.05199 -0.05330 2.07704 A42 1.86732 0.00014 0.00000 0.00943 0.00843 1.87575 A43 2.18656 0.00100 0.00000 -0.00233 -0.00463 2.18193 A44 1.72687 -0.00027 0.00000 0.06161 0.06216 1.78903 A45 1.88718 0.00083 0.00000 -0.01584 -0.01714 1.87004 A46 1.59904 -0.00065 0.00000 -0.07795 -0.07712 1.52192 A47 1.85639 0.00124 0.00000 0.01761 0.01744 1.87382 A48 2.10126 -0.00114 0.00000 -0.01736 -0.01675 2.08451 A49 2.18946 -0.00010 0.00000 0.02252 0.02087 2.21033 D1 -2.93009 -0.00043 0.00000 -0.03081 -0.03122 -2.96131 D2 0.55438 0.00127 0.00000 0.03837 0.03818 0.59257 D3 -1.18468 0.00227 0.00000 0.01942 0.02000 -1.16468 D4 -0.75671 -0.00123 0.00000 -0.02863 -0.02899 -0.78570 D5 2.72776 0.00047 0.00000 0.04055 0.04042 2.76818 D6 0.98870 0.00147 0.00000 0.02160 0.02223 1.01093 D7 1.24978 -0.00102 0.00000 -0.02867 -0.02908 1.22070 D8 -1.54893 0.00068 0.00000 0.04051 0.04032 -1.50860 D9 2.99519 0.00168 0.00000 0.02156 0.02214 3.01734 D10 0.03213 -0.00048 0.00000 -0.03733 -0.03710 -0.00496 D11 2.19585 -0.00024 0.00000 -0.02966 -0.02979 2.16606 D12 -2.05527 -0.00042 0.00000 -0.03257 -0.03258 -2.08785 D13 -2.14489 -0.00021 0.00000 -0.04451 -0.04430 -2.18918 D14 0.01884 0.00003 0.00000 -0.03684 -0.03699 -0.01816 D15 2.05089 -0.00015 0.00000 -0.03975 -0.03978 2.01112 D16 2.11723 0.00011 0.00000 -0.04013 -0.03990 2.07733 D17 -2.00224 0.00035 0.00000 -0.03246 -0.03260 -2.03484 D18 0.02982 0.00017 0.00000 -0.03537 -0.03538 -0.00556 D19 -0.58986 -0.00086 0.00000 -0.03414 -0.03386 -0.62372 D20 2.71149 -0.00109 0.00000 0.04563 0.04265 2.75414 D21 2.91091 0.00054 0.00000 0.03782 0.03847 2.94939 D22 -0.07092 0.00031 0.00000 0.11759 0.11498 0.04406 D23 1.19167 -0.00025 0.00000 0.02686 0.02645 1.21812 D24 -1.79017 -0.00049 0.00000 0.10663 0.10296 -1.68721 D25 -0.82583 -0.00256 0.00000 -0.11296 -0.11332 -0.93915 D26 -2.96086 -0.00082 0.00000 -0.07004 -0.07056 -3.03142 D27 1.11279 -0.00198 0.00000 -0.08930 -0.09029 1.02250 D28 1.22238 -0.00102 0.00000 -0.09531 -0.09494 1.12744 D29 -0.91264 0.00071 0.00000 -0.05239 -0.05218 -0.96483 D30 -3.12218 -0.00045 0.00000 -0.07165 -0.07191 3.08909 D31 -2.94119 -0.00201 0.00000 -0.09567 -0.09572 -3.03691 D32 1.20697 -0.00028 0.00000 -0.05274 -0.05296 1.15401 D33 -1.00257 -0.00143 0.00000 -0.07200 -0.07269 -1.07526 D34 2.95159 -0.00017 0.00000 -0.03722 -0.03838 2.91321 D35 0.78613 0.00036 0.00000 -0.04092 -0.04147 0.74466 D36 -1.23017 0.00044 0.00000 -0.03958 -0.04025 -1.27042 D37 -0.60607 -0.00084 0.00000 0.02056 0.02041 -0.58566 D38 -2.77154 -0.00030 0.00000 0.01686 0.01732 -2.75422 D39 1.49535 -0.00023 0.00000 0.01820 0.01854 1.51389 D40 1.13574 -0.00097 0.00000 -0.01373 -0.01449 1.12125 D41 -1.02973 -0.00043 0.00000 -0.01742 -0.01758 -1.04731 D42 -3.04603 -0.00035 0.00000 -0.01608 -0.01636 -3.06239 D43 -2.69473 0.00064 0.00000 -0.08095 -0.08382 -2.77855 D44 0.62507 0.00084 0.00000 -0.01829 -0.01846 0.60662 D45 0.00898 0.00028 0.00000 -0.01514 -0.01752 -0.00853 D46 -2.95440 0.00048 0.00000 0.04752 0.04785 -2.90655 D47 1.78558 -0.00125 0.00000 -0.05195 -0.05387 1.73171 D48 -1.17780 -0.00104 0.00000 0.01071 0.01149 -1.16631 D49 0.88770 0.00115 0.00000 -0.02690 -0.02638 0.86133 D50 -1.04237 -0.00033 0.00000 -0.06670 -0.06588 -1.10825 D51 3.00162 -0.00018 0.00000 -0.05238 -0.05384 2.94778 D52 -1.17522 0.00095 0.00000 -0.02886 -0.02825 -1.20348 D53 -3.10530 -0.00053 0.00000 -0.06866 -0.06775 3.11013 D54 0.93869 -0.00038 0.00000 -0.05434 -0.05571 0.88298 D55 2.97795 0.00279 0.00000 -0.01198 -0.01083 2.96712 D56 1.04787 0.00131 0.00000 -0.05178 -0.05033 0.99754 D57 -1.19133 0.00146 0.00000 -0.03746 -0.03829 -1.22962 D58 -0.01912 0.00073 0.00000 0.03522 0.03574 0.01662 D59 2.96949 0.00008 0.00000 -0.05418 -0.05724 2.91225 D60 -2.96836 -0.00055 0.00000 0.08343 0.08145 -2.88691 D61 0.02025 -0.00120 0.00000 -0.00598 -0.01153 0.00873 D62 -3.12294 0.00036 0.00000 0.08219 0.08124 -3.04170 D63 0.01954 0.00038 0.00000 0.06611 0.06551 0.08505 D64 3.10309 -0.00034 0.00000 -0.06354 -0.06379 3.03930 D65 -0.03410 0.00002 0.00000 -0.04238 -0.04258 -0.07668 D66 1.93574 0.00023 0.00000 -0.02803 -0.02904 1.90669 D67 -2.69676 0.00032 0.00000 0.02648 0.02459 -2.67217 D68 0.00301 -0.00063 0.00000 -0.06511 -0.06450 -0.06149 D69 -1.20473 0.00025 0.00000 -0.04847 -0.04897 -1.25371 D70 0.44596 0.00034 0.00000 0.00604 0.00467 0.45062 D71 -3.13746 -0.00060 0.00000 -0.08555 -0.08442 3.06130 D72 -1.91876 -0.00153 0.00000 -0.00949 -0.00995 -1.92871 D73 0.03586 -0.00038 0.00000 0.00187 0.00221 0.03807 D74 2.66787 -0.00033 0.00000 0.04907 0.04809 2.71596 D75 1.22839 -0.00108 0.00000 0.01727 0.01711 1.24551 D76 -3.10018 0.00007 0.00000 0.02864 0.02928 -3.07090 D77 -0.46817 0.00013 0.00000 0.07583 0.07516 -0.39301 D78 -0.02964 0.00005 0.00000 0.07653 0.07655 0.04690 D79 -1.87029 -0.00050 0.00000 0.00613 0.00601 -1.86428 D80 1.81407 -0.00019 0.00000 -0.02900 -0.02985 1.78422 D81 1.81778 0.00112 0.00000 0.10733 0.10734 1.92511 D82 -0.02287 0.00057 0.00000 0.03693 0.03680 0.01393 D83 -2.62170 0.00088 0.00000 0.00180 0.00094 -2.62076 D84 -1.78378 -0.00076 0.00000 -0.00391 -0.00395 -1.78773 D85 2.65876 -0.00131 0.00000 -0.07431 -0.07448 2.58427 D86 0.05993 -0.00100 0.00000 -0.10944 -0.11035 -0.05041 Item Value Threshold Converged? Maximum Force 0.010059 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.422194 0.001800 NO RMS Displacement 0.070836 0.001200 NO Predicted change in Energy=-3.888512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612287 -0.894005 0.190601 2 6 0 -0.148806 -0.976432 0.471652 3 6 0 -1.125908 1.554194 0.462000 4 6 0 -2.159386 0.528039 0.181680 5 1 0 -1.864015 -1.407787 -0.775715 6 1 0 -2.136206 -1.481889 0.996967 7 1 0 -2.671495 0.741641 -0.795378 8 1 0 -2.949963 0.621637 0.979527 9 1 0 -1.402615 2.598791 0.252454 10 1 0 0.321602 -1.960239 0.314767 11 6 0 -0.075490 1.262065 1.337921 12 1 0 0.498769 2.061071 1.827319 13 6 0 0.423022 -0.037384 1.354847 14 1 0 1.369027 -0.294864 1.848428 15 8 0 -0.919710 -0.047180 -2.972193 16 6 0 0.031025 -0.861152 -2.316045 17 8 0 0.155045 -2.001453 -2.735064 18 6 0 -0.821233 1.260798 -2.435889 19 8 0 -1.503325 2.117731 -2.975762 20 6 0 0.675029 -0.058146 -1.243588 21 1 0 1.691341 -0.313131 -0.927349 22 6 0 0.161287 1.242730 -1.326040 23 1 0 0.675723 2.165029 -1.049991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492501 0.000000 3 C 2.510757 2.712727 0.000000 4 C 1.523683 2.527835 1.483122 0.000000 5 H 1.122990 2.164240 3.293945 2.179741 0.000000 6 H 1.127087 2.116885 3.244179 2.169111 1.794988 7 H 2.183899 3.304708 2.151763 1.123620 2.296181 8 H 2.170013 3.264697 2.112978 1.127090 2.894602 9 H 3.499630 3.795036 1.100754 2.205839 4.162053 10 H 2.211831 1.101714 3.803709 3.516325 2.504252 11 C 2.885606 2.401388 1.398554 2.493654 3.846347 12 H 3.983450 3.388748 2.181879 3.481969 4.938776 13 C 2.496347 1.410260 2.393633 2.892206 3.412893 14 H 3.463465 2.159598 3.400867 3.988097 4.310137 15 O 3.346647 3.649365 3.794812 3.437236 2.750905 16 C 2.997470 2.795868 3.858746 3.600886 2.502519 17 O 3.592968 3.380240 4.950221 4.501369 2.875429 18 C 3.488179 3.729765 2.928595 3.029729 3.311332 19 O 4.371302 4.826305 3.504030 3.595410 4.171280 20 C 2.826194 2.112818 2.958386 3.226284 2.913276 21 H 3.535701 2.404852 3.654324 4.094583 3.723147 22 C 3.164080 2.872722 2.225077 2.858238 3.380820 23 H 4.016435 3.586645 2.430043 3.497798 4.392097 6 7 8 9 10 6 H 0.000000 7 H 2.905705 0.000000 8 H 2.255511 1.800620 0.000000 9 H 4.212411 2.481333 2.613821 0.000000 10 H 2.595195 4.182249 4.220324 4.874583 0.000000 11 C 3.448490 3.400154 2.966680 2.174013 3.404081 12 H 4.492788 4.320880 3.832033 2.526777 4.300016 13 C 2.960460 3.847906 3.457196 3.390816 2.188476 14 H 3.797456 4.938609 4.499849 4.313046 2.494531 15 O 4.392321 2.903363 4.492810 4.199132 4.000594 16 C 4.007275 3.490700 4.684629 4.541334 2.865938 17 O 4.409970 4.390476 5.506348 5.702088 3.054654 18 C 4.586501 2.526711 4.074934 3.058663 4.387170 19 O 5.398183 2.830604 4.469381 3.265415 5.548673 20 C 3.866545 3.469837 4.306381 3.689724 2.484218 21 H 4.440620 4.490467 5.104084 4.409510 2.476288 22 C 4.254220 2.925294 3.921897 2.603139 3.602355 23 H 5.039543 3.646194 4.432449 2.490783 4.359565 11 12 13 14 15 11 C 0.000000 12 H 1.098952 0.000000 13 C 1.391893 2.152319 0.000000 14 H 2.184324 2.511617 1.097654 0.000000 15 O 4.583003 5.430665 4.530596 5.342101 0.000000 16 C 4.227394 5.091722 3.782553 4.410642 1.413145 17 O 5.224261 6.118626 4.544970 5.039305 2.242880 18 C 3.846788 4.534070 4.195608 5.056945 1.417084 19 O 4.623714 5.203958 5.206679 6.110959 2.242200 20 C 2.995067 3.735321 2.610710 3.177772 2.351890 21 H 3.276337 3.827173 2.625469 2.794487 3.327116 22 C 2.674533 3.275248 2.982340 3.728281 2.354196 23 H 2.661163 2.884620 3.270738 3.864269 3.336785 16 17 18 19 20 16 C 0.000000 17 O 1.221165 0.000000 18 C 2.289843 3.418320 0.000000 19 O 3.415143 4.447000 1.221084 0.000000 20 C 1.486513 2.504261 2.323789 3.532717 0.000000 21 H 2.232812 2.911781 3.326556 4.506769 1.094493 22 C 2.328819 3.536964 1.482375 2.501627 1.401074 23 H 3.343098 4.524395 2.231418 2.908450 2.231589 21 22 23 21 H 0.000000 22 C 2.218270 0.000000 23 H 2.681007 1.091551 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 0.981947 -0.713346 1.460956 2 6 0 1.277820 -1.379930 0.158772 3 6 0 1.496975 1.322934 0.085378 4 6 0 1.101649 0.805012 1.417716 5 1 0 -0.033576 -1.007311 1.839643 6 1 0 1.718880 -1.116595 2.212384 7 1 0 0.141528 1.280657 1.756024 8 1 0 1.891651 1.131487 2.152321 9 1 0 1.384959 2.406541 -0.072439 10 1 0 1.034255 -2.452512 0.095393 11 6 0 2.357735 0.574786 -0.724142 12 1 0 2.931567 1.044987 -1.534896 13 6 0 2.257060 -0.812848 -0.682858 14 1 0 2.738955 -1.457021 -1.429625 15 8 0 -2.072192 0.057376 0.330350 16 6 0 -1.482288 -1.112948 -0.198169 17 8 0 -2.007583 -2.173123 0.104054 18 6 0 -1.410280 1.175463 -0.235231 19 8 0 -1.875878 2.271395 0.035317 20 6 0 -0.326675 -0.714422 -1.044015 21 1 0 -0.019862 -1.368884 -1.865879 22 6 0 -0.291322 0.685858 -1.075265 23 1 0 0.081136 1.310115 -1.889551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188548 0.8606632 0.6628567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0246072748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.023609 -0.013550 0.021706 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483722183453E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 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 -0.000438740 -0.001797018 0.001317851 2 6 0.000008874 0.009133166 0.004646982 3 6 0.007354986 0.000433440 0.000893498 4 6 -0.000871270 -0.002629559 0.000034720 5 1 0.001733892 0.000549634 -0.001116221 6 1 0.000052217 0.000273213 0.000024005 7 1 0.001022790 0.000001611 -0.000645655 8 1 -0.000159459 -0.000120498 -0.000321094 9 1 -0.000163531 0.000465633 0.000100760 10 1 -0.000444867 -0.000496393 0.001524346 11 6 0.000984080 0.001585675 -0.006485776 12 1 -0.002598355 0.001676873 0.002013265 13 6 -0.002391009 -0.012641419 -0.012061030 14 1 -0.000177920 0.002083634 0.004093900 15 8 0.002240572 0.000978899 -0.000901105 16 6 -0.007384530 0.001371651 -0.003518671 17 8 -0.001412608 0.003062206 0.001561049 18 6 -0.003178916 -0.005130873 -0.002219279 19 8 0.000195106 -0.002860318 0.001735050 20 6 0.008857595 -0.009218785 0.004044760 21 1 0.000735491 -0.000195193 0.001004733 22 6 -0.004976972 0.013303681 0.003143678 23 1 0.001012575 0.000170741 0.001130235 ------------------------------------------------------------------- Cartesian Forces: Max 0.013303681 RMS 0.004012332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008618253 RMS 0.001699192 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 --- -0.05629 -0.00073 0.00303 0.00594 0.00750 Eigenvalues --- 0.01098 0.01256 0.01341 0.01744 0.02196 Eigenvalues --- 0.02281 0.02437 0.02691 0.02824 0.02955 Eigenvalues --- 0.03088 0.03550 0.03637 0.03690 0.03744 Eigenvalues --- 0.03801 0.03993 0.04246 0.04276 0.04964 Eigenvalues --- 0.05313 0.05446 0.05798 0.06641 0.07155 Eigenvalues --- 0.07336 0.08301 0.09327 0.09410 0.11431 Eigenvalues --- 0.12168 0.13026 0.15080 0.16483 0.20720 Eigenvalues --- 0.25814 0.26195 0.28558 0.28887 0.29342 Eigenvalues --- 0.31411 0.31683 0.32019 0.32176 0.32258 Eigenvalues --- 0.32324 0.32924 0.33477 0.35376 0.37359 Eigenvalues --- 0.37987 0.39761 0.40488 0.40871 0.46872 Eigenvalues --- 0.50014 1.10372 1.11273 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D80 D20 1 -0.57822 -0.54963 0.14950 0.14035 -0.13441 D84 A39 D85 D83 D67 1 -0.13220 0.13102 -0.12200 0.12145 0.11943 RFO step: Lambda0=1.993071990D-04 Lambda=-4.11268779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09322102 RMS(Int)= 0.00459062 Iteration 2 RMS(Cart)= 0.00697893 RMS(Int)= 0.00121929 Iteration 3 RMS(Cart)= 0.00003783 RMS(Int)= 0.00121909 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82042 -0.00241 0.00000 0.00319 0.00336 2.82378 R2 2.87934 -0.00176 0.00000 -0.00208 -0.00135 2.87800 R3 2.12214 0.00032 0.00000 0.00138 0.00138 2.12353 R4 2.12989 -0.00015 0.00000 -0.00088 -0.00088 2.12900 R5 2.08194 0.00004 0.00000 0.00332 0.00332 2.08525 R6 2.66501 -0.00862 0.00000 -0.04751 -0.04794 2.61706 R7 3.99265 -0.00160 0.00000 -0.01038 -0.00886 3.98378 R8 2.80269 0.00166 0.00000 0.00553 0.00595 2.80865 R9 2.08012 0.00046 0.00000 0.00148 0.00148 2.08160 R10 2.64288 -0.00463 0.00000 -0.05221 -0.05352 2.58937 R11 4.20479 -0.00627 0.00000 0.08020 0.07935 4.28413 R12 2.12333 0.00010 0.00000 0.00247 0.00247 2.12580 R13 2.12989 -0.00013 0.00000 -0.00168 -0.00168 2.12821 R14 2.07672 0.00076 0.00000 0.00799 0.00799 2.08470 R15 2.63030 0.00481 0.00000 0.05817 0.05626 2.68655 R16 2.07426 0.00120 0.00000 0.00563 0.00563 2.07989 R17 2.67046 -0.00252 0.00000 -0.02887 -0.03043 2.64003 R18 2.67790 -0.00271 0.00000 -0.02410 -0.02555 2.65235 R19 2.30767 -0.00354 0.00000 -0.00208 -0.00208 2.30559 R20 2.80910 0.00333 0.00000 0.02116 0.02162 2.83072 R21 2.30751 -0.00288 0.00000 -0.00097 -0.00097 2.30655 R22 2.80128 0.00262 0.00000 0.00141 0.00201 2.80329 R23 2.06829 0.00102 0.00000 -0.00782 -0.00782 2.06047 R24 2.64765 0.00685 0.00000 0.04672 0.04987 2.69751 R25 2.06273 0.00091 0.00000 -0.00872 -0.00872 2.05401 A1 1.98748 0.00026 0.00000 0.00106 0.00007 1.98755 A2 1.93539 -0.00109 0.00000 -0.01125 -0.01089 1.92450 A3 1.86740 0.00013 0.00000 -0.00436 -0.00410 1.86330 A4 1.91927 0.00057 0.00000 0.00514 0.00517 1.92445 A5 1.90084 -0.00045 0.00000 -0.00272 -0.00218 1.89865 A6 1.84709 0.00060 0.00000 0.01292 0.01275 1.85984 A7 2.02771 -0.00134 0.00000 -0.02274 -0.02240 2.00530 A8 2.07003 0.00111 0.00000 0.00562 0.00579 2.07581 A9 1.77773 -0.00066 0.00000 0.03227 0.03160 1.80933 A10 2.10675 0.00020 0.00000 0.00256 0.00145 2.10819 A11 1.67701 0.00092 0.00000 0.00590 0.00644 1.68346 A12 1.63174 -0.00015 0.00000 -0.00216 -0.00210 1.62965 A13 2.03246 0.00003 0.00000 0.00485 0.00338 2.03585 A14 2.09119 -0.00111 0.00000 0.02091 0.02146 2.11265 A15 1.72579 -0.00039 0.00000 -0.04575 -0.04807 1.67772 A16 2.10163 0.00116 0.00000 -0.00547 -0.00633 2.09531 A17 1.69641 -0.00049 0.00000 -0.03746 -0.03616 1.66025 A18 1.61037 0.00066 0.00000 0.02573 0.02661 1.63698 A19 1.97624 0.00033 0.00000 -0.00851 -0.00915 1.96708 A20 1.92427 0.00066 0.00000 0.00367 0.00341 1.92768 A21 1.90204 -0.00099 0.00000 0.00341 0.00396 1.90600 A22 1.92881 -0.00094 0.00000 -0.00985 -0.00967 1.91914 A23 1.87290 0.00065 0.00000 0.01278 0.01300 1.88590 A24 1.85466 0.00028 0.00000 -0.00054 -0.00061 1.85405 A25 2.11709 -0.00171 0.00000 0.05510 0.05558 2.17267 A26 2.06193 -0.00015 0.00000 0.00221 0.00159 2.06352 A27 2.07854 0.00230 0.00000 -0.05234 -0.05256 2.02598 A28 2.05873 0.00052 0.00000 -0.01471 -0.01442 2.04432 A29 2.06562 0.00353 0.00000 0.08589 0.08539 2.15101 A30 2.13310 -0.00364 0.00000 -0.07418 -0.07410 2.05900 A31 1.88512 0.00051 0.00000 -0.01318 -0.01449 1.87063 A32 2.03405 -0.00164 0.00000 -0.01191 -0.01245 2.02161 A33 1.89157 0.00221 0.00000 0.03134 0.03239 1.92396 A34 2.35743 -0.00057 0.00000 -0.01940 -0.01991 2.33752 A35 2.02818 -0.00187 0.00000 -0.01651 -0.01721 2.01097 A36 1.89458 0.00189 0.00000 0.02317 0.02449 1.91907 A37 2.36002 -0.00001 0.00000 -0.00635 -0.00704 2.35299 A38 1.75381 0.00000 0.00000 -0.13112 -0.13257 1.62124 A39 1.59705 0.00023 0.00000 0.07989 0.08157 1.67862 A40 1.88425 -0.00047 0.00000 -0.00106 -0.00621 1.87804 A41 2.07704 0.00244 0.00000 0.05103 0.05307 2.13010 A42 1.87575 -0.00282 0.00000 -0.03659 -0.03834 1.83741 A43 2.18193 0.00068 0.00000 0.00909 0.00809 2.19002 A44 1.78903 -0.00028 0.00000 -0.08017 -0.08154 1.70749 A45 1.87004 -0.00078 0.00000 -0.02571 -0.02790 1.84215 A46 1.52192 0.00048 0.00000 -0.01594 -0.01291 1.50901 A47 1.87382 -0.00168 0.00000 -0.00770 -0.00978 1.86404 A48 2.08451 0.00206 0.00000 0.04633 0.04243 2.12694 A49 2.21033 0.00004 0.00000 0.02278 0.02068 2.23102 D1 -2.96131 -0.00057 0.00000 -0.00512 -0.00456 -2.96587 D2 0.59257 -0.00051 0.00000 0.03050 0.03096 0.62353 D3 -1.16468 -0.00030 0.00000 0.01209 0.01238 -1.15229 D4 -0.78570 -0.00048 0.00000 -0.00645 -0.00629 -0.79199 D5 2.76818 -0.00043 0.00000 0.02917 0.02923 2.79741 D6 1.01093 -0.00021 0.00000 0.01076 0.01065 1.02159 D7 1.22070 -0.00025 0.00000 0.00065 0.00096 1.22166 D8 -1.50860 -0.00020 0.00000 0.03627 0.03648 -1.47213 D9 3.01734 0.00001 0.00000 0.01787 0.01790 3.03523 D10 -0.00496 0.00022 0.00000 -0.03334 -0.03325 -0.03821 D11 2.16606 -0.00026 0.00000 -0.04977 -0.05002 2.11604 D12 -2.08785 -0.00012 0.00000 -0.04637 -0.04650 -2.13435 D13 -2.18918 0.00101 0.00000 -0.02328 -0.02294 -2.21212 D14 -0.01816 0.00053 0.00000 -0.03972 -0.03971 -0.05787 D15 2.01112 0.00067 0.00000 -0.03631 -0.03619 1.97493 D16 2.07733 0.00024 0.00000 -0.04008 -0.03991 2.03741 D17 -2.03484 -0.00024 0.00000 -0.05652 -0.05669 -2.09152 D18 -0.00556 -0.00010 0.00000 -0.05311 -0.05316 -0.05872 D19 -0.62372 0.00057 0.00000 -0.02435 -0.02469 -0.64841 D20 2.75414 -0.00077 0.00000 -0.00033 0.00046 2.75460 D21 2.94939 0.00098 0.00000 0.01900 0.01865 2.96803 D22 0.04406 -0.00035 0.00000 0.04302 0.04379 0.08785 D23 1.21812 -0.00004 0.00000 0.01300 0.01213 1.23026 D24 -1.68721 -0.00138 0.00000 0.03702 0.03728 -1.64993 D25 -0.93915 0.00384 0.00000 -0.01023 -0.01353 -0.95268 D26 -3.03142 0.00128 0.00000 -0.06294 -0.06231 -3.09373 D27 1.02250 0.00057 0.00000 -0.10690 -0.10725 0.91525 D28 1.12744 0.00255 0.00000 -0.02475 -0.02738 1.10006 D29 -0.96483 -0.00001 0.00000 -0.07746 -0.07616 -1.04099 D30 3.08909 -0.00072 0.00000 -0.12143 -0.12110 2.96799 D31 -3.03691 0.00285 0.00000 -0.02170 -0.02537 -3.06228 D32 1.15401 0.00030 0.00000 -0.07440 -0.07415 1.07986 D33 -1.07526 -0.00042 0.00000 -0.11837 -0.11909 -1.19435 D34 2.91321 0.00073 0.00000 -0.02164 -0.02225 2.89096 D35 0.74466 0.00034 0.00000 -0.01253 -0.01269 0.73197 D36 -1.27042 0.00013 0.00000 -0.01392 -0.01413 -1.28455 D37 -0.58566 0.00122 0.00000 0.03728 0.03730 -0.54836 D38 -2.75422 0.00083 0.00000 0.04640 0.04686 -2.70735 D39 1.51389 0.00062 0.00000 0.04501 0.04542 1.55931 D40 1.12125 0.00150 0.00000 0.04504 0.04391 1.16516 D41 -1.04731 0.00111 0.00000 0.05416 0.05348 -0.99383 D42 -3.06239 0.00090 0.00000 0.05277 0.05204 -3.01035 D43 -2.77855 0.00106 0.00000 -0.01866 -0.01850 -2.79705 D44 0.60662 -0.00129 0.00000 -0.03428 -0.03417 0.57244 D45 -0.00853 0.00131 0.00000 0.04504 0.04532 0.03679 D46 -2.90655 -0.00105 0.00000 0.02942 0.02965 -2.87690 D47 1.73171 0.00130 0.00000 0.01601 0.01814 1.74985 D48 -1.16631 -0.00106 0.00000 0.00039 0.00247 -1.16384 D49 0.86133 -0.00198 0.00000 -0.17963 -0.17764 0.68369 D50 -1.10825 0.00030 0.00000 -0.12722 -0.12698 -1.23523 D51 2.94778 0.00023 0.00000 -0.14126 -0.14012 2.80766 D52 -1.20348 -0.00180 0.00000 -0.16506 -0.16442 -1.36790 D53 3.11013 0.00048 0.00000 -0.11265 -0.11377 2.99636 D54 0.88298 0.00041 0.00000 -0.12669 -0.12690 0.75607 D55 2.96712 -0.00303 0.00000 -0.15934 -0.15764 2.80948 D56 0.99754 -0.00075 0.00000 -0.10693 -0.10698 0.89056 D57 -1.22962 -0.00082 0.00000 -0.12097 -0.12011 -1.34973 D58 0.01662 -0.00030 0.00000 0.02895 0.02893 0.04554 D59 2.91225 0.00215 0.00000 0.02727 0.02763 2.93989 D60 -2.88691 -0.00203 0.00000 -0.00150 -0.00028 -2.88719 D61 0.00873 0.00041 0.00000 -0.00318 -0.00157 0.00715 D62 -3.04170 -0.00123 0.00000 0.03990 0.04139 -3.00030 D63 0.08505 -0.00096 0.00000 0.04129 0.04291 0.12797 D64 3.03930 0.00143 0.00000 0.00947 0.00943 3.04873 D65 -0.07668 0.00109 0.00000 -0.00046 0.00003 -0.07665 D66 1.90669 -0.00089 0.00000 -0.13602 -0.13265 1.77404 D67 -2.67217 0.00002 0.00000 -0.10560 -0.10678 -2.77895 D68 -0.06149 0.00056 0.00000 -0.06774 -0.06913 -0.13062 D69 -1.25371 -0.00054 0.00000 -0.13401 -0.13050 -1.38421 D70 0.45062 0.00036 0.00000 -0.10358 -0.10463 0.34599 D71 3.06130 0.00091 0.00000 -0.06572 -0.06698 2.99432 D72 -1.92871 0.00081 0.00000 0.02403 0.02253 -1.90618 D73 0.03807 -0.00081 0.00000 -0.04201 -0.04334 -0.00527 D74 2.71596 -0.00014 0.00000 0.07728 0.07814 2.79410 D75 1.24551 0.00040 0.00000 0.01144 0.01058 1.25608 D76 -3.07090 -0.00121 0.00000 -0.05460 -0.05529 -3.12619 D77 -0.39301 -0.00054 0.00000 0.06468 0.06618 -0.32682 D78 0.04690 0.00016 0.00000 0.12490 0.12370 0.17061 D79 -1.86428 0.00156 0.00000 0.23065 0.23020 -1.63408 D80 1.78422 0.00018 0.00000 0.09308 0.09247 1.87669 D81 1.92511 -0.00129 0.00000 -0.04073 -0.04174 1.88337 D82 0.01393 0.00012 0.00000 0.06502 0.06476 0.07869 D83 -2.62076 -0.00126 0.00000 -0.07255 -0.07298 -2.69373 D84 -1.78773 -0.00013 0.00000 0.01480 0.01413 -1.77360 D85 2.58427 0.00127 0.00000 0.12055 0.12063 2.70491 D86 -0.05041 -0.00010 0.00000 -0.01702 -0.01710 -0.06752 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.436669 0.001800 NO RMS Displacement 0.095957 0.001200 NO Predicted change in Energy=-2.669298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617688 -0.846187 0.107088 2 6 0 -0.159127 -0.965685 0.409061 3 6 0 -1.085596 1.571176 0.493257 4 6 0 -2.135726 0.585855 0.125321 5 1 0 -1.852229 -1.332365 -0.878494 6 1 0 -2.162259 -1.439045 0.895271 7 1 0 -2.582401 0.854919 -0.871445 8 1 0 -2.970421 0.668340 0.876860 9 1 0 -1.310705 2.630816 0.293583 10 1 0 0.271590 -1.965972 0.231435 11 6 0 -0.069875 1.234934 1.349293 12 1 0 0.546805 1.962819 1.903269 13 6 0 0.406240 -0.104553 1.334659 14 1 0 1.339821 -0.326516 1.873688 15 8 0 -1.007545 -0.177814 -2.797518 16 6 0 0.059579 -0.876304 -2.227356 17 8 0 0.230182 -2.012945 -2.636629 18 6 0 -0.924625 1.147968 -2.344297 19 8 0 -1.734400 1.917396 -2.836274 20 6 0 0.768026 -0.014336 -1.227865 21 1 0 1.793086 -0.214515 -0.914731 22 6 0 0.181099 1.279720 -1.364194 23 1 0 0.627600 2.242359 -1.128832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494279 0.000000 3 C 2.505173 2.702054 0.000000 4 C 1.522970 2.528779 1.486273 0.000000 5 H 1.123721 2.158436 3.301511 2.183479 0.000000 6 H 1.126619 2.114948 3.222149 2.166505 1.803813 7 H 2.186769 3.290373 2.148456 1.124926 2.305951 8 H 2.171688 3.285156 2.124813 1.126203 2.886944 9 H 3.495507 3.778133 1.101536 2.211524 4.168190 10 H 2.199717 1.103468 3.797620 3.509736 2.478711 11 C 2.875737 2.394729 1.370235 2.487398 3.838078 12 H 3.975150 3.362608 2.192316 3.500443 4.934755 13 C 2.480573 1.384890 2.396163 2.898405 3.392087 14 H 3.483934 2.191007 3.374829 3.996077 4.333061 15 O 3.042324 3.409209 3.727501 3.224744 2.393560 16 C 2.874676 2.646982 3.834491 3.534453 2.383785 17 O 3.507696 3.244155 4.936940 4.469859 2.809032 18 C 3.235163 3.554504 2.873453 2.807445 3.026727 19 O 4.039107 4.617991 3.409779 3.271866 3.795751 20 C 2.857570 2.108128 2.985301 3.259312 2.953810 21 H 3.616145 2.475442 3.668505 4.142204 3.813033 22 C 3.149569 2.881324 2.267066 2.840384 3.345641 23 H 4.013470 3.643570 2.452897 3.457294 4.357852 6 7 8 9 10 6 H 0.000000 7 H 2.925760 0.000000 8 H 2.257108 1.800540 0.000000 9 H 4.201302 2.475543 2.635561 0.000000 10 H 2.577198 4.161615 4.226915 4.861891 0.000000 11 C 3.425546 3.374741 2.992889 2.145383 3.407640 12 H 4.464052 4.326479 3.885881 2.547087 4.278571 13 C 2.927647 3.836595 3.494107 3.393226 2.167975 14 H 3.802575 4.931062 4.534489 4.274088 2.554590 15 O 4.069491 2.693784 4.250873 4.187507 3.742760 16 C 3.873505 3.437396 4.604670 4.531302 2.697773 17 O 4.304352 4.387612 5.456900 5.703068 2.868748 18 C 4.326566 2.236826 3.845930 3.050624 4.214493 19 O 5.037180 2.389250 4.107950 3.237976 5.339980 20 C 3.888968 3.479656 4.344180 3.692256 2.486944 21 H 4.518886 4.504492 5.165291 4.380576 2.587711 22 C 4.241248 2.839048 3.915123 2.607521 3.617836 23 H 5.043118 3.506473 4.409773 2.435404 4.437018 11 12 13 14 15 11 C 0.000000 12 H 1.103177 0.000000 13 C 1.421663 2.148744 0.000000 14 H 2.168031 2.422974 1.100633 0.000000 15 O 4.480081 5.394045 4.367956 5.229953 0.000000 16 C 4.155298 5.035878 3.661109 4.331264 1.397042 17 O 5.150371 6.042981 4.409544 4.941488 2.219360 18 C 3.792198 4.568469 4.107886 5.009313 1.403561 19 O 4.555806 5.260155 5.105614 6.055553 2.218045 20 C 2.984040 3.709728 2.589509 3.169233 2.375540 21 H 3.270678 3.772946 2.644841 2.827238 3.374873 22 C 2.725437 3.358078 3.041497 3.795591 2.364677 23 H 2.764504 3.046032 3.409660 4.015160 3.363845 16 17 18 19 20 16 C 0.000000 17 O 1.220067 0.000000 18 C 2.253888 3.377929 0.000000 19 O 3.375485 4.398524 1.220572 0.000000 20 C 1.497954 2.503663 2.337186 3.546929 0.000000 21 H 2.272882 2.939719 3.359460 4.547585 1.090354 22 C 2.325565 3.530317 1.483437 2.498556 1.427463 23 H 3.354916 4.531998 2.254873 2.932576 2.263228 21 22 23 21 H 0.000000 22 C 2.243492 0.000000 23 H 2.727715 1.086938 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 0.763574 -0.549134 1.518397 2 6 0 1.087262 -1.392846 0.328336 3 6 0 1.589743 1.237640 -0.031046 4 6 0 1.018569 0.937503 1.307866 5 1 0 -0.299786 -0.720015 1.839045 6 1 0 1.415768 -0.913216 2.361817 7 1 0 0.071237 1.524364 1.461532 8 1 0 1.745014 1.302783 2.087084 9 1 0 1.573952 2.291923 -0.349824 10 1 0 0.749223 -2.441062 0.396275 11 6 0 2.405413 0.340092 -0.668725 12 1 0 3.099675 0.598294 -1.486242 13 6 0 2.169002 -1.046765 -0.464120 14 1 0 2.690447 -1.761449 -1.118883 15 8 0 -1.954761 0.146181 0.342418 16 6 0 -1.482853 -1.049840 -0.203991 17 8 0 -2.081466 -2.059304 0.129488 18 6 0 -1.271044 1.192158 -0.296681 19 8 0 -1.645017 2.315589 -0.000299 20 6 0 -0.323588 -0.781853 -1.114022 21 1 0 -0.017464 -1.489699 -1.884810 22 6 0 -0.247360 0.639824 -1.217325 23 1 0 0.169579 1.227667 -2.030981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276288 0.9077089 0.6954682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2381613872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 0.036930 0.016520 0.029734 Ang= 5.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.443302793222E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9991 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 -0.000690971 -0.000565440 0.000518655 2 6 -0.004856470 -0.010695309 0.009934192 3 6 -0.008798166 0.009121399 -0.002781271 4 6 0.000885035 -0.001591487 0.000667065 5 1 -0.001100399 0.000114243 0.000717082 6 1 0.000073119 -0.000301255 -0.000507260 7 1 -0.003168675 -0.001389400 0.002672868 8 1 0.000637640 0.000348742 0.000046460 9 1 -0.002479313 0.000564338 0.000261367 10 1 0.000763069 -0.000566206 0.000204675 11 6 0.019933547 -0.018328158 0.007998855 12 1 -0.005763019 0.002726597 -0.001801743 13 6 0.000191468 0.019666956 -0.000943970 14 1 -0.002223744 -0.003503752 -0.000273251 15 8 -0.000093495 0.000466361 -0.005411901 16 6 0.010715314 -0.008460548 0.003978268 17 8 0.001202809 -0.004607188 0.000497879 18 6 0.003193967 0.011337966 -0.001500373 19 8 -0.002459366 0.004594312 -0.001518407 20 6 -0.014762633 0.027974673 -0.018416530 21 1 -0.000629633 -0.001819167 0.001269630 22 6 0.008412277 -0.025342871 0.003843325 23 1 0.001017640 0.000255193 0.000544386 ------------------------------------------------------------------- Cartesian Forces: Max 0.027974673 RMS 0.007787512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014757664 RMS 0.003215713 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 --- -0.05834 -0.00590 0.00323 0.00678 0.00737 Eigenvalues --- 0.01090 0.01240 0.01542 0.02133 0.02159 Eigenvalues --- 0.02433 0.02505 0.02684 0.02804 0.03038 Eigenvalues --- 0.03133 0.03519 0.03584 0.03675 0.03764 Eigenvalues --- 0.03776 0.04192 0.04237 0.04784 0.05015 Eigenvalues --- 0.05301 0.05758 0.05937 0.06663 0.07162 Eigenvalues --- 0.07342 0.08379 0.09324 0.09358 0.11438 Eigenvalues --- 0.12684 0.13257 0.15071 0.16395 0.20974 Eigenvalues --- 0.26050 0.26261 0.28541 0.28904 0.29977 Eigenvalues --- 0.31377 0.31705 0.32011 0.32155 0.32254 Eigenvalues --- 0.32326 0.32935 0.33441 0.35419 0.37366 Eigenvalues --- 0.38167 0.39785 0.40494 0.40869 0.46834 Eigenvalues --- 0.49996 1.10370 1.11379 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D70 D67 1 -0.58856 -0.53660 0.14854 0.14625 0.14511 D85 D84 D83 D20 D80 1 -0.14075 -0.13207 0.12970 -0.12861 0.12061 RFO step: Lambda0=8.971920173D-04 Lambda=-1.19555623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.09031449 RMS(Int)= 0.00354610 Iteration 2 RMS(Cart)= 0.00477287 RMS(Int)= 0.00081492 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00081488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82378 0.00150 0.00000 -0.01053 -0.01039 2.81339 R2 2.87800 0.00124 0.00000 0.00137 0.00204 2.88004 R3 2.12353 -0.00045 0.00000 -0.00248 -0.00248 2.12104 R4 2.12900 -0.00023 0.00000 0.00013 0.00013 2.12914 R5 2.08525 0.00078 0.00000 0.00270 0.00270 2.08795 R6 2.61706 0.00347 0.00000 0.00202 0.00144 2.61850 R7 3.98378 0.01217 0.00000 -0.04287 -0.04370 3.94008 R8 2.80865 0.00301 0.00000 0.00617 0.00656 2.81521 R9 2.08160 0.00100 0.00000 -0.00096 -0.00096 2.08064 R10 2.58937 0.00943 0.00000 0.04738 0.04685 2.63622 R11 4.28413 0.00860 0.00000 -0.05381 -0.05278 4.23135 R12 2.12580 -0.00144 0.00000 -0.00287 -0.00287 2.12293 R13 2.12821 -0.00042 0.00000 -0.00186 -0.00186 2.12635 R14 2.08470 -0.00233 0.00000 -0.00240 -0.00240 2.08230 R15 2.68655 -0.01476 0.00000 -0.04795 -0.04910 2.63746 R16 2.07989 -0.00131 0.00000 0.00002 0.00002 2.07991 R17 2.64003 0.00653 0.00000 0.02952 0.02901 2.66903 R18 2.65235 0.00624 0.00000 0.02224 0.02171 2.67406 R19 2.30559 0.00429 0.00000 0.00035 0.00035 2.30594 R20 2.83072 -0.00141 0.00000 -0.00669 -0.00651 2.82421 R21 2.30655 0.00514 0.00000 0.00157 0.00157 2.30812 R22 2.80329 0.00013 0.00000 -0.00013 0.00006 2.80335 R23 2.06047 0.00011 0.00000 0.00426 0.00426 2.06473 R24 2.69751 -0.01415 0.00000 -0.05261 -0.05143 2.64608 R25 2.05401 0.00076 0.00000 0.00886 0.00886 2.06288 A1 1.98755 -0.00157 0.00000 -0.00833 -0.00919 1.97836 A2 1.92450 0.00211 0.00000 0.00869 0.00900 1.93350 A3 1.86330 -0.00056 0.00000 -0.00999 -0.00976 1.85354 A4 1.92445 -0.00053 0.00000 -0.00056 -0.00036 1.92409 A5 1.89865 0.00119 0.00000 0.00610 0.00632 1.90498 A6 1.85984 -0.00060 0.00000 0.00466 0.00455 1.86439 A7 2.00530 0.00045 0.00000 -0.00995 -0.01053 1.99477 A8 2.07581 0.00091 0.00000 0.01937 0.02040 2.09621 A9 1.80933 0.00280 0.00000 0.06647 0.06495 1.87428 A10 2.10819 -0.00139 0.00000 -0.01301 -0.01347 2.09472 A11 1.68346 0.00089 0.00000 0.01713 0.01740 1.70086 A12 1.62965 -0.00359 0.00000 -0.07355 -0.07304 1.55661 A13 2.03585 0.00088 0.00000 0.02846 0.02835 2.06420 A14 2.11265 -0.00109 0.00000 -0.01125 -0.01048 2.10217 A15 1.67772 0.00444 0.00000 0.03034 0.02957 1.70729 A16 2.09531 -0.00018 0.00000 -0.01964 -0.02023 2.07508 A17 1.66025 0.00064 0.00000 0.00742 0.00682 1.66707 A18 1.63698 -0.00367 0.00000 -0.02901 -0.02901 1.60797 A19 1.96708 -0.00097 0.00000 -0.00419 -0.00472 1.96236 A20 1.92768 -0.00038 0.00000 -0.00652 -0.00661 1.92108 A21 1.90600 0.00068 0.00000 0.00637 0.00679 1.91280 A22 1.91914 0.00205 0.00000 0.00711 0.00725 1.92639 A23 1.88590 -0.00032 0.00000 0.00650 0.00666 1.89256 A24 1.85405 -0.00108 0.00000 -0.00926 -0.00935 1.84470 A25 2.17267 -0.00621 0.00000 -0.13104 -0.13177 2.04090 A26 2.06352 0.00022 0.00000 0.01079 0.01055 2.07407 A27 2.02598 0.00603 0.00000 0.12638 0.12694 2.15292 A28 2.04432 0.00204 0.00000 -0.01409 -0.01439 2.02992 A29 2.15101 -0.00403 0.00000 0.02962 0.03015 2.18116 A30 2.05900 0.00220 0.00000 -0.01056 -0.01099 2.04801 A31 1.87063 -0.00096 0.00000 0.00726 0.00699 1.87762 A32 2.02161 0.00405 0.00000 0.01755 0.01718 2.03879 A33 1.92396 -0.00418 0.00000 -0.02592 -0.02552 1.89844 A34 2.33752 0.00011 0.00000 0.00799 0.00760 2.34512 A35 2.01097 0.00357 0.00000 0.01700 0.01666 2.02764 A36 1.91907 -0.00327 0.00000 -0.02260 -0.02224 1.89683 A37 2.35299 -0.00031 0.00000 0.00517 0.00485 2.35784 A38 1.62124 0.00264 0.00000 0.04489 0.04491 1.66615 A39 1.67862 -0.00369 0.00000 -0.03456 -0.03349 1.64513 A40 1.87804 0.00103 0.00000 0.01554 0.01312 1.89116 A41 2.13010 -0.00501 0.00000 -0.03536 -0.03546 2.09464 A42 1.83741 0.00554 0.00000 0.02100 0.02048 1.85789 A43 2.19002 -0.00032 0.00000 0.00363 0.00429 2.19432 A44 1.70749 0.00359 0.00000 0.11194 0.11181 1.81930 A45 1.84215 0.00032 0.00000 -0.01570 -0.01782 1.82433 A46 1.50901 -0.00160 0.00000 -0.04511 -0.04295 1.46606 A47 1.86404 0.00312 0.00000 0.01691 0.01629 1.88033 A48 2.12694 -0.00365 0.00000 -0.04521 -0.04438 2.08256 A49 2.23102 -0.00035 0.00000 0.01238 0.01135 2.24236 D1 -2.96587 -0.00054 0.00000 0.00516 0.00527 -2.96060 D2 0.62353 -0.00009 0.00000 0.01694 0.01729 0.64082 D3 -1.15229 0.00216 0.00000 0.05720 0.05719 -1.09510 D4 -0.79199 -0.00076 0.00000 0.00502 0.00495 -0.78704 D5 2.79741 -0.00031 0.00000 0.01680 0.01697 2.81438 D6 1.02159 0.00194 0.00000 0.05706 0.05687 1.07846 D7 1.22166 -0.00070 0.00000 0.00943 0.00946 1.23111 D8 -1.47213 -0.00025 0.00000 0.02122 0.02147 -1.45065 D9 3.03523 0.00200 0.00000 0.06148 0.06138 3.09661 D10 -0.03821 0.00053 0.00000 0.00091 0.00105 -0.03716 D11 2.11604 0.00222 0.00000 0.00226 0.00218 2.11821 D12 -2.13435 0.00109 0.00000 -0.00895 -0.00897 -2.14331 D13 -2.21212 -0.00067 0.00000 -0.00391 -0.00369 -2.21581 D14 -0.05787 0.00102 0.00000 -0.00256 -0.00257 -0.06044 D15 1.97493 -0.00011 0.00000 -0.01377 -0.01371 1.96122 D16 2.03741 -0.00034 0.00000 -0.01277 -0.01270 2.02471 D17 -2.09152 0.00135 0.00000 -0.01141 -0.01157 -2.10310 D18 -0.05872 0.00023 0.00000 -0.02263 -0.02271 -0.08144 D19 -0.64841 -0.00061 0.00000 -0.01524 -0.01561 -0.66402 D20 2.75460 -0.00191 0.00000 -0.03533 -0.03582 2.71878 D21 2.96803 -0.00067 0.00000 -0.00424 -0.00438 2.96365 D22 0.08785 -0.00197 0.00000 -0.02433 -0.02459 0.06326 D23 1.23026 0.00072 0.00000 0.02289 0.02052 1.25077 D24 -1.64993 -0.00058 0.00000 0.00280 0.00031 -1.64962 D25 -0.95268 -0.00608 0.00000 -0.14816 -0.15030 -1.10298 D26 -3.09373 -0.00095 0.00000 -0.11506 -0.11641 3.07304 D27 0.91525 0.00087 0.00000 -0.10799 -0.10960 0.80565 D28 1.10006 -0.00459 0.00000 -0.13606 -0.13647 0.96360 D29 -1.04099 0.00054 0.00000 -0.10295 -0.10258 -1.14356 D30 2.96799 0.00236 0.00000 -0.09588 -0.09577 2.87223 D31 -3.06228 -0.00649 0.00000 -0.15932 -0.15975 3.06115 D32 1.07986 -0.00136 0.00000 -0.12621 -0.12586 0.95400 D33 -1.19435 0.00046 0.00000 -0.11914 -0.11905 -1.31340 D34 2.89096 0.00122 0.00000 0.01478 0.01443 2.90539 D35 0.73197 0.00088 0.00000 0.02096 0.02101 0.75298 D36 -1.28455 0.00124 0.00000 0.02455 0.02451 -1.26004 D37 -0.54836 -0.00021 0.00000 0.00273 0.00251 -0.54585 D38 -2.70735 -0.00055 0.00000 0.00890 0.00909 -2.69826 D39 1.55931 -0.00019 0.00000 0.01250 0.01259 1.57190 D40 1.16516 -0.00200 0.00000 -0.01487 -0.01565 1.14951 D41 -0.99383 -0.00234 0.00000 -0.00870 -0.00907 -1.00290 D42 -3.01035 -0.00198 0.00000 -0.00510 -0.00557 -3.01592 D43 -2.79705 0.00222 0.00000 0.05190 0.04953 -2.74752 D44 0.57244 0.00118 0.00000 0.00180 0.00229 0.57473 D45 0.03679 0.00091 0.00000 0.04756 0.04573 0.08252 D46 -2.87690 -0.00013 0.00000 -0.00254 -0.00151 -2.87841 D47 1.74985 -0.00055 0.00000 0.03603 0.03423 1.78408 D48 -1.16384 -0.00159 0.00000 -0.01406 -0.01301 -1.17685 D49 0.68369 0.00632 0.00000 -0.01192 -0.01101 0.67268 D50 -1.23523 0.00167 0.00000 -0.06480 -0.06395 -1.29918 D51 2.80766 0.00248 0.00000 -0.06176 -0.06200 2.74566 D52 -1.36790 0.00462 0.00000 -0.04690 -0.04640 -1.41430 D53 2.99636 -0.00003 0.00000 -0.09978 -0.09933 2.89703 D54 0.75607 0.00078 0.00000 -0.09674 -0.09739 0.65868 D55 2.80948 0.00524 0.00000 -0.02382 -0.02274 2.78674 D56 0.89056 0.00059 0.00000 -0.07670 -0.07568 0.81488 D57 -1.34973 0.00140 0.00000 -0.07366 -0.07373 -1.42346 D58 0.04554 -0.00087 0.00000 -0.00089 -0.00131 0.04423 D59 2.93989 -0.00061 0.00000 0.02438 0.02376 2.96365 D60 -2.88719 -0.00029 0.00000 -0.01448 -0.01720 -2.90439 D61 0.00715 -0.00002 0.00000 0.01079 0.00787 0.01503 D62 -3.00030 -0.00017 0.00000 0.03552 0.03514 -2.96516 D63 0.12797 -0.00172 0.00000 0.01130 0.01082 0.13879 D64 3.04873 -0.00035 0.00000 -0.01209 -0.01242 3.03632 D65 -0.07665 0.00026 0.00000 0.00994 0.00953 -0.06712 D66 1.77404 0.00460 0.00000 0.00287 0.00255 1.77659 D67 -2.77895 0.00114 0.00000 -0.01478 -0.01496 -2.79391 D68 -0.13062 0.00189 0.00000 -0.03028 -0.02981 -0.16042 D69 -1.38421 0.00269 0.00000 -0.02739 -0.02779 -1.41200 D70 0.34599 -0.00077 0.00000 -0.04504 -0.04531 0.30069 D71 2.99432 -0.00002 0.00000 -0.06053 -0.06015 2.93417 D72 -1.90618 -0.00143 0.00000 -0.05800 -0.05962 -1.96580 D73 -0.00527 0.00100 0.00000 -0.02965 -0.02913 -0.03440 D74 2.79410 -0.00124 0.00000 -0.06770 -0.06632 2.72778 D75 1.25608 -0.00070 0.00000 -0.02997 -0.03177 1.22431 D76 -3.12619 0.00174 0.00000 -0.00162 -0.00129 -3.12748 D77 -0.32682 -0.00051 0.00000 -0.03967 -0.03848 -0.36530 D78 0.17061 -0.00139 0.00000 0.09857 0.09800 0.26860 D79 -1.63408 -0.00660 0.00000 -0.02518 -0.02528 -1.65936 D80 1.87669 -0.00339 0.00000 0.03074 0.03075 1.90743 D81 1.88337 0.00383 0.00000 0.16036 0.16000 2.04337 D82 0.07869 -0.00138 0.00000 0.03662 0.03672 0.11541 D83 -2.69373 0.00183 0.00000 0.09254 0.09275 -2.60099 D84 -1.77360 0.00297 0.00000 0.13003 0.12977 -1.64383 D85 2.70491 -0.00224 0.00000 0.00629 0.00649 2.71140 D86 -0.06752 0.00097 0.00000 0.06220 0.06252 -0.00500 Item Value Threshold Converged? Maximum Force 0.014758 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.520066 0.001800 NO RMS Displacement 0.090467 0.001200 NO Predicted change in Energy=-7.012277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692797 -0.835291 0.162719 2 6 0 -0.226386 -0.976415 0.377645 3 6 0 -1.072297 1.566434 0.511638 4 6 0 -2.173834 0.610103 0.209324 5 1 0 -2.001866 -1.316484 -0.803060 6 1 0 -2.189186 -1.416838 0.990264 7 1 0 -2.672683 0.881822 -0.759884 8 1 0 -2.966492 0.718691 1.000534 9 1 0 -1.254039 2.639921 0.347753 10 1 0 0.168234 -1.987331 0.169987 11 6 0 -0.001546 1.179436 1.317757 12 1 0 0.563412 1.983082 1.816932 13 6 0 0.427306 -0.148061 1.275722 14 1 0 1.373190 -0.390073 1.783803 15 8 0 -0.866698 -0.208119 -2.915087 16 6 0 0.196751 -0.872569 -2.265139 17 8 0 0.505389 -1.971258 -2.697159 18 6 0 -0.905349 1.118544 -2.424329 19 8 0 -1.699764 1.870894 -2.967193 20 6 0 0.730939 0.014319 -1.187348 21 1 0 1.734068 -0.153850 -0.788296 22 6 0 0.118212 1.261481 -1.360105 23 1 0 0.516867 2.251626 -1.131331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488781 0.000000 3 C 2.505004 2.683207 0.000000 4 C 1.524051 2.517523 1.489746 0.000000 5 H 1.122407 2.159176 3.302081 2.183170 0.000000 6 H 1.126690 2.102821 3.221247 2.172232 1.805871 7 H 2.181707 3.275879 2.155620 1.123408 2.298783 8 H 2.176946 3.281700 2.132056 1.125216 2.885375 9 H 3.507683 3.759634 1.101028 2.232788 4.187690 10 H 2.188764 1.104898 3.779535 3.497641 2.471071 11 C 2.872903 2.362638 1.395028 2.504316 3.837807 12 H 3.971162 3.384368 2.133760 3.458610 4.932762 13 C 2.491164 1.385650 2.402525 2.911691 3.404030 14 H 3.496628 2.209009 3.380344 4.007582 4.352137 15 O 3.247872 3.441273 3.864421 3.484255 2.641541 16 C 3.076731 2.678458 3.907647 3.733759 2.677434 17 O 3.781711 3.313551 5.029983 4.721155 3.209777 18 C 3.336220 3.563833 2.974623 2.967102 3.124136 19 O 4.137612 4.633136 3.548053 3.450304 3.864468 20 C 2.901554 2.085001 2.923572 3.277706 3.063811 21 H 3.621076 2.424749 3.539052 4.104944 3.912689 22 C 3.161518 2.854243 2.239136 2.853222 3.383923 23 H 4.010765 3.640011 2.386268 3.425175 4.379861 6 7 8 9 10 6 H 0.000000 7 H 2.929270 0.000000 8 H 2.272618 1.792208 0.000000 9 H 4.212435 2.516013 2.655135 0.000000 10 H 2.560419 4.143369 4.223609 4.844164 0.000000 11 C 3.410815 3.397078 3.017254 2.154684 3.372628 12 H 4.451924 4.280778 3.837370 2.427561 4.316570 13 C 2.921867 3.848932 3.513524 3.385394 2.161640 14 H 3.791368 4.945417 4.547054 4.259746 2.570517 15 O 4.296713 3.015701 4.538745 4.348274 3.708687 16 C 4.072662 3.684742 4.816932 4.611896 2.678310 17 O 4.600565 4.689694 5.741316 5.799142 2.886945 18 C 4.442505 2.439238 4.017199 3.181291 4.186827 19 O 5.168189 2.607115 4.321462 3.432046 5.311988 20 C 3.913737 3.538351 4.353615 3.631867 2.483063 21 H 4.488912 4.526906 5.104557 4.245533 2.594570 22 C 4.245199 2.879844 3.922071 2.588426 3.591444 23 H 5.028073 3.491069 4.362170 2.339780 4.447891 11 12 13 14 15 11 C 0.000000 12 H 1.101907 0.000000 13 C 1.395682 2.202998 0.000000 14 H 2.137862 2.507728 1.100642 0.000000 15 O 4.537705 5.407271 4.386449 5.208625 0.000000 16 C 4.133665 4.995246 3.621570 4.243906 1.412391 17 O 5.128684 6.001432 4.371948 4.830346 2.244721 18 C 3.850166 4.570884 4.131663 5.017573 1.415052 19 O 4.660779 5.293620 5.157803 6.093191 2.240314 20 C 2.858248 3.595802 2.487022 3.066555 2.363684 21 H 3.037345 3.567089 2.442915 2.608012 3.360084 22 C 2.681794 3.288233 3.004985 3.766532 2.355364 23 H 2.723302 2.960834 3.400063 4.026148 3.338620 16 17 18 19 20 16 C 0.000000 17 O 1.220253 0.000000 18 C 2.281336 3.407564 0.000000 19 O 3.408260 4.438214 1.221404 0.000000 20 C 1.494510 2.504579 2.329565 3.538790 0.000000 21 H 2.249659 2.907985 3.355908 4.542949 1.092608 22 C 2.319358 3.519690 1.483469 2.501830 1.400247 23 H 3.338950 4.503854 2.231237 2.903239 2.248223 21 22 23 21 H 0.000000 22 C 2.222863 0.000000 23 H 2.717641 1.091627 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 0.926083 -0.428484 1.585683 2 6 0 1.068623 -1.350806 0.425738 3 6 0 1.657087 1.197407 -0.174191 4 6 0 1.231464 1.024800 1.242988 5 1 0 -0.097184 -0.513833 2.038936 6 1 0 1.658208 -0.786410 2.363702 7 1 0 0.338098 1.668987 1.464277 8 1 0 2.053741 1.405117 1.910319 9 1 0 1.682930 2.216368 -0.590503 10 1 0 0.680789 -2.369768 0.604903 11 6 0 2.352618 0.182682 -0.831969 12 1 0 2.962904 0.477891 -1.700648 13 6 0 2.073305 -1.145386 -0.506166 14 1 0 2.503635 -1.925652 -1.152240 15 8 0 -2.025217 0.154647 0.361569 16 6 0 -1.530257 -1.063162 -0.154963 17 8 0 -2.151306 -2.074432 0.129020 18 6 0 -1.316065 1.205314 -0.267379 19 8 0 -1.698973 2.338196 -0.018810 20 6 0 -0.334945 -0.774832 -1.004465 21 1 0 -0.001289 -1.505982 -1.744658 22 6 0 -0.275136 0.617013 -1.145472 23 1 0 0.105479 1.198713 -1.987142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173784 0.8764576 0.6752460 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4146961736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.020201 -0.019818 0.007771 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438577927325E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9991 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 -0.001603180 0.003377101 0.000342362 2 6 0.000502724 -0.020708709 0.000463828 3 6 0.001808427 -0.003733379 0.000362025 4 6 0.002771556 0.001654330 -0.001290048 5 1 0.001232089 0.000838670 -0.000953399 6 1 -0.001089323 -0.000060616 -0.000732224 7 1 0.000286232 0.000510407 -0.000708394 8 1 0.001122688 0.000110635 0.001031367 9 1 -0.004385667 -0.000635087 0.000266651 10 1 0.000949334 -0.000899790 0.000153304 11 6 -0.009096674 0.014041267 -0.000877340 12 1 0.003023146 -0.005330742 0.002552481 13 6 0.005572546 0.016466230 0.012911059 14 1 -0.001722914 -0.006442264 -0.001483591 15 8 0.003915647 -0.000004364 0.000023274 16 6 -0.003646354 0.001279915 -0.001920643 17 8 -0.002730766 0.000399746 0.001619146 18 6 0.001642139 -0.001820114 -0.003582379 19 8 0.000112457 -0.002629781 0.001953215 20 6 0.003642756 -0.005949484 -0.014820951 21 1 0.002126698 -0.000204756 -0.001128846 22 6 -0.007058302 0.010853003 0.005704078 23 1 0.002624739 -0.001112216 0.000115026 ------------------------------------------------------------------- Cartesian Forces: Max 0.020708709 RMS 0.005245907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013872897 RMS 0.002483696 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 --- -0.05797 -0.00740 0.00340 0.00689 0.00741 Eigenvalues --- 0.01102 0.01297 0.01534 0.02167 0.02235 Eigenvalues --- 0.02427 0.02636 0.02740 0.02971 0.03018 Eigenvalues --- 0.03344 0.03570 0.03675 0.03730 0.03774 Eigenvalues --- 0.04063 0.04248 0.04435 0.04930 0.05262 Eigenvalues --- 0.05376 0.05778 0.06637 0.07070 0.07342 Eigenvalues --- 0.07462 0.08604 0.09337 0.09374 0.11425 Eigenvalues --- 0.12991 0.13377 0.15066 0.16400 0.21056 Eigenvalues --- 0.26146 0.26586 0.28730 0.28912 0.30411 Eigenvalues --- 0.31388 0.31704 0.32006 0.32170 0.32254 Eigenvalues --- 0.32333 0.32940 0.33397 0.35473 0.37363 Eigenvalues --- 0.38216 0.40197 0.40664 0.40901 0.46957 Eigenvalues --- 0.50175 1.10371 1.11466 Eigenvectors required to have negative eigenvalues: R11 R7 D70 D43 D67 1 -0.58654 -0.52829 0.14870 0.14698 0.14532 D85 D84 D20 D83 D80 1 -0.14136 -0.13390 -0.13157 0.13141 0.12895 RFO step: Lambda0=2.550729504D-04 Lambda=-1.02609770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.06888506 RMS(Int)= 0.00281164 Iteration 2 RMS(Cart)= 0.00325998 RMS(Int)= 0.00090609 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00090608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81339 0.00152 0.00000 0.00791 0.00802 2.82141 R2 2.88004 -0.00040 0.00000 -0.00272 -0.00319 2.87684 R3 2.12104 0.00012 0.00000 0.00069 0.00069 2.12173 R4 2.12914 -0.00003 0.00000 0.00090 0.00090 2.13003 R5 2.08795 0.00113 0.00000 -0.00518 -0.00518 2.08278 R6 2.61850 0.01387 0.00000 0.05820 0.05857 2.67707 R7 3.94008 0.00784 0.00000 0.08902 0.09023 4.03031 R8 2.81521 -0.00414 0.00000 -0.00685 -0.00737 2.80784 R9 2.08064 0.00007 0.00000 0.00252 0.00252 2.08317 R10 2.63622 0.00112 0.00000 0.00704 0.00726 2.64348 R11 4.23135 0.00321 0.00000 -0.05256 -0.05364 4.17772 R12 2.12293 0.00061 0.00000 0.00129 0.00129 2.12422 R13 2.12635 -0.00005 0.00000 0.00037 0.00037 2.12672 R14 2.08230 -0.00118 0.00000 -0.00451 -0.00451 2.07780 R15 2.63746 0.00646 0.00000 -0.02524 -0.02471 2.61274 R16 2.07991 -0.00075 0.00000 -0.00668 -0.00668 2.07323 R17 2.66903 -0.00363 0.00000 -0.00021 -0.00022 2.66882 R18 2.67406 -0.00063 0.00000 -0.00962 -0.00952 2.66454 R19 2.30594 -0.00162 0.00000 -0.00043 -0.00043 2.30552 R20 2.82421 0.00016 0.00000 -0.00912 -0.00923 2.81499 R21 2.30812 -0.00256 0.00000 -0.00112 -0.00112 2.30700 R22 2.80335 0.00072 0.00000 0.00725 0.00732 2.81067 R23 2.06473 0.00157 0.00000 -0.00189 -0.00189 2.06284 R24 2.64608 0.00716 0.00000 0.02086 0.02051 2.66659 R25 2.06288 -0.00003 0.00000 0.00382 0.00382 2.06669 A1 1.97836 0.00171 0.00000 0.02765 0.02772 2.00608 A2 1.93350 -0.00160 0.00000 -0.01242 -0.01243 1.92108 A3 1.85354 0.00075 0.00000 -0.00649 -0.00648 1.84706 A4 1.92409 0.00016 0.00000 -0.00270 -0.00312 1.92097 A5 1.90498 -0.00152 0.00000 -0.01339 -0.01292 1.89206 A6 1.86439 0.00043 0.00000 0.00595 0.00588 1.87027 A7 1.99477 0.00190 0.00000 0.00968 0.00971 2.00448 A8 2.09621 -0.00463 0.00000 -0.05441 -0.05346 2.04275 A9 1.87428 -0.00531 0.00000 -0.05870 -0.05806 1.81622 A10 2.09472 0.00277 0.00000 0.04393 0.04325 2.13797 A11 1.70086 0.00051 0.00000 0.02216 0.02147 1.72233 A12 1.55661 0.00480 0.00000 0.04183 0.03874 1.59535 A13 2.06420 -0.00165 0.00000 -0.01332 -0.01315 2.05105 A14 2.10217 0.00063 0.00000 -0.02286 -0.02218 2.07999 A15 1.70729 -0.00513 0.00000 -0.05769 -0.05740 1.64989 A16 2.07508 0.00065 0.00000 0.01707 0.01385 2.08893 A17 1.66707 0.00113 0.00000 0.03467 0.03434 1.70141 A18 1.60797 0.00528 0.00000 0.08635 0.08518 1.69315 A19 1.96236 0.00313 0.00000 0.00053 -0.00009 1.96227 A20 1.92108 -0.00056 0.00000 0.00129 0.00136 1.92243 A21 1.91280 -0.00097 0.00000 -0.00362 -0.00330 1.90949 A22 1.92639 -0.00123 0.00000 -0.00196 -0.00180 1.92458 A23 1.89256 -0.00155 0.00000 0.00226 0.00249 1.89505 A24 1.84470 0.00102 0.00000 0.00153 0.00143 1.84613 A25 2.04090 0.00703 0.00000 0.03945 0.03981 2.08071 A26 2.07407 -0.00073 0.00000 0.01301 0.01206 2.08613 A27 2.15292 -0.00620 0.00000 -0.04460 -0.04504 2.10787 A28 2.02992 -0.00016 0.00000 0.01502 0.01434 2.04426 A29 2.18116 -0.00641 0.00000 -0.14350 -0.14417 2.03699 A30 2.04801 0.00661 0.00000 0.13512 0.13611 2.18411 A31 1.87762 0.00178 0.00000 0.00404 0.00388 1.88150 A32 2.03879 -0.00108 0.00000 -0.00970 -0.00949 2.02930 A33 1.89844 -0.00003 0.00000 0.00407 0.00366 1.90210 A34 2.34512 0.00112 0.00000 0.00587 0.00606 2.35117 A35 2.02764 -0.00165 0.00000 -0.00186 -0.00182 2.02582 A36 1.89683 0.00145 0.00000 0.00272 0.00267 1.89950 A37 2.35784 0.00024 0.00000 -0.00073 -0.00072 2.35712 A38 1.66615 -0.00030 0.00000 0.00153 0.00152 1.66767 A39 1.64513 0.00131 0.00000 -0.00932 -0.00920 1.63593 A40 1.89116 -0.00235 0.00000 -0.02278 -0.02324 1.86792 A41 2.09464 0.00062 0.00000 0.03073 0.03080 2.12544 A42 1.85789 0.00073 0.00000 -0.00128 -0.00080 1.85709 A43 2.19432 -0.00064 0.00000 -0.00989 -0.01113 2.18318 A44 1.81930 0.00040 0.00000 0.04124 0.04253 1.86183 A45 1.82433 0.00268 0.00000 0.01796 0.01570 1.84003 A46 1.46606 -0.00062 0.00000 0.01133 0.01232 1.47837 A47 1.88033 -0.00361 0.00000 -0.00792 -0.00841 1.87192 A48 2.08256 0.00245 0.00000 -0.00501 -0.00644 2.07612 A49 2.24236 0.00035 0.00000 -0.01598 -0.01670 2.22566 D1 -2.96060 -0.00015 0.00000 0.00292 0.00396 -2.95665 D2 0.64082 -0.00109 0.00000 -0.00819 -0.00736 0.63346 D3 -1.09510 -0.00167 0.00000 0.00055 0.00086 -1.09425 D4 -0.78704 0.00010 0.00000 0.01053 0.01098 -0.77606 D5 2.81438 -0.00084 0.00000 -0.00059 -0.00033 2.81405 D6 1.07846 -0.00141 0.00000 0.00815 0.00789 1.08634 D7 1.23111 0.00023 0.00000 0.00767 0.00817 1.23929 D8 -1.45065 -0.00072 0.00000 -0.00345 -0.00314 -1.45380 D9 3.09661 -0.00129 0.00000 0.00530 0.00507 3.10169 D10 -0.03716 -0.00079 0.00000 0.01325 0.01327 -0.02389 D11 2.11821 -0.00057 0.00000 0.01205 0.01187 2.13008 D12 -2.14331 -0.00021 0.00000 0.01254 0.01246 -2.13085 D13 -2.21581 -0.00008 0.00000 0.01107 0.01128 -2.20453 D14 -0.06044 0.00014 0.00000 0.00986 0.00988 -0.05056 D15 1.96122 0.00049 0.00000 0.01036 0.01047 1.97169 D16 2.02471 0.00020 0.00000 0.01333 0.01351 2.03823 D17 -2.10310 0.00042 0.00000 0.01213 0.01211 -2.09099 D18 -0.08144 0.00078 0.00000 0.01262 0.01270 -0.06874 D19 -0.66402 0.00141 0.00000 -0.00495 -0.00539 -0.66941 D20 2.71878 0.00025 0.00000 -0.05808 -0.05543 2.66334 D21 2.96365 0.00080 0.00000 -0.00571 -0.00610 2.95755 D22 0.06326 -0.00037 0.00000 -0.05883 -0.05615 0.00711 D23 1.25077 -0.00278 0.00000 -0.05868 -0.05995 1.19083 D24 -1.64962 -0.00394 0.00000 -0.11180 -0.10999 -1.75961 D25 -1.10298 0.00043 0.00000 -0.06060 -0.06008 -1.16306 D26 3.07304 -0.00036 0.00000 -0.09056 -0.09010 2.98294 D27 0.80565 0.00059 0.00000 -0.06635 -0.06533 0.74032 D28 0.96360 0.00104 0.00000 -0.05922 -0.05923 0.90436 D29 -1.14356 0.00026 0.00000 -0.08917 -0.08925 -1.23282 D30 2.87223 0.00120 0.00000 -0.06497 -0.06448 2.80775 D31 3.06115 0.00456 0.00000 -0.00753 -0.00675 3.05441 D32 0.95400 0.00377 0.00000 -0.03748 -0.03677 0.91722 D33 -1.31340 0.00471 0.00000 -0.01328 -0.01199 -1.32540 D34 2.90539 0.00006 0.00000 0.03432 0.03424 2.93963 D35 0.75298 -0.00055 0.00000 0.03371 0.03388 0.78686 D36 -1.26004 -0.00021 0.00000 0.03166 0.03174 -1.22831 D37 -0.54585 -0.00115 0.00000 -0.03148 -0.03138 -0.57724 D38 -2.69826 -0.00175 0.00000 -0.03209 -0.03174 -2.73001 D39 1.57190 -0.00142 0.00000 -0.03414 -0.03389 1.53801 D40 1.14951 0.00209 0.00000 0.03033 0.02958 1.17909 D41 -1.00290 0.00148 0.00000 0.02972 0.02922 -0.97368 D42 -3.01592 0.00181 0.00000 0.02767 0.02708 -2.98884 D43 -2.74752 -0.00044 0.00000 0.06237 0.06359 -2.68393 D44 0.57473 -0.00031 0.00000 0.02127 0.02129 0.59602 D45 0.08252 -0.00205 0.00000 -0.00921 -0.00836 0.07415 D46 -2.87841 -0.00193 0.00000 -0.05030 -0.05067 -2.92908 D47 1.78408 0.00228 0.00000 0.08095 0.08387 1.86795 D48 -1.17685 0.00240 0.00000 0.03985 0.04156 -1.13529 D49 0.67268 -0.00255 0.00000 -0.07069 -0.07017 0.60251 D50 -1.29918 0.00024 0.00000 -0.08493 -0.08481 -1.38399 D51 2.74566 -0.00016 0.00000 -0.07244 -0.07199 2.67367 D52 -1.41430 -0.00013 0.00000 -0.05349 -0.05219 -1.46649 D53 2.89703 0.00266 0.00000 -0.06773 -0.06683 2.83020 D54 0.65868 0.00226 0.00000 -0.05524 -0.05401 0.60467 D55 2.78674 -0.00159 0.00000 -0.08544 -0.08702 2.69972 D56 0.81488 0.00120 0.00000 -0.09968 -0.10167 0.71322 D57 -1.42346 0.00080 0.00000 -0.08719 -0.08885 -1.51231 D58 0.04423 0.00071 0.00000 0.00886 0.00873 0.05296 D59 2.96365 0.00000 0.00000 0.01919 0.02184 2.98549 D60 -2.90439 -0.00065 0.00000 -0.04475 -0.04369 -2.94808 D61 0.01503 -0.00136 0.00000 -0.03443 -0.03058 -0.01555 D62 -2.96516 -0.00139 0.00000 -0.02926 -0.02970 -2.99486 D63 0.13879 -0.00111 0.00000 -0.02377 -0.02403 0.11475 D64 3.03632 0.00074 0.00000 0.03608 0.03665 3.07297 D65 -0.06712 -0.00001 0.00000 0.03330 0.03379 -0.03333 D66 1.77659 -0.00052 0.00000 -0.01816 -0.01873 1.75786 D67 -2.79391 0.00094 0.00000 -0.02263 -0.02305 -2.81696 D68 -0.16042 0.00193 0.00000 0.00583 0.00563 -0.15480 D69 -1.41200 -0.00025 0.00000 -0.01180 -0.01209 -1.42409 D70 0.30069 0.00122 0.00000 -0.01627 -0.01641 0.28427 D71 2.93417 0.00220 0.00000 0.01219 0.01227 2.94644 D72 -1.96580 -0.00049 0.00000 -0.06464 -0.06330 -2.02910 D73 -0.03440 0.00127 0.00000 -0.02958 -0.03002 -0.06442 D74 2.72778 -0.00063 0.00000 -0.10001 -0.10013 2.62765 D75 1.22431 -0.00138 0.00000 -0.06817 -0.06694 1.15737 D76 -3.12748 0.00038 0.00000 -0.03311 -0.03366 3.12205 D77 -0.36530 -0.00152 0.00000 -0.10354 -0.10377 -0.46907 D78 0.26860 -0.00089 0.00000 0.07223 0.07294 0.34154 D79 -1.65936 -0.00108 0.00000 0.02123 0.02144 -1.63792 D80 1.90743 0.00058 0.00000 0.09673 0.09621 2.00364 D81 2.04337 -0.00181 0.00000 0.06500 0.06583 2.10919 D82 0.11541 -0.00200 0.00000 0.01400 0.01433 0.12973 D83 -2.60099 -0.00033 0.00000 0.08950 0.08910 -2.51189 D84 -1.64383 -0.00024 0.00000 0.11112 0.11168 -1.53214 D85 2.71140 -0.00043 0.00000 0.06012 0.06018 2.77158 D86 -0.00500 0.00124 0.00000 0.13562 0.13495 0.12995 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.299234 0.001800 NO RMS Displacement 0.068339 0.001200 NO Predicted change in Energy=-6.048942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665214 -0.788930 0.143419 2 6 0 -0.206619 -0.993931 0.387538 3 6 0 -1.019310 1.597753 0.514901 4 6 0 -2.127108 0.660765 0.194617 5 1 0 -1.961058 -1.253119 -0.835163 6 1 0 -2.196398 -1.360654 0.956730 7 1 0 -2.610688 0.947646 -0.778742 8 1 0 -2.927545 0.770737 0.978047 9 1 0 -1.209686 2.675522 0.383086 10 1 0 0.160692 -2.010442 0.171811 11 6 0 0.007312 1.174529 1.365641 12 1 0 0.565635 1.922705 1.946552 13 6 0 0.412240 -0.147198 1.339871 14 1 0 1.291763 -0.548421 1.858624 15 8 0 -0.860296 -0.268641 -2.934502 16 6 0 0.240856 -0.873789 -2.289687 17 8 0 0.590749 -1.959213 -2.723156 18 6 0 -0.987812 1.042134 -2.430763 19 8 0 -1.854853 1.731941 -2.943388 20 6 0 0.738252 0.038157 -1.222007 21 1 0 1.737990 -0.066434 -0.796337 22 6 0 0.051606 1.259517 -1.389346 23 1 0 0.440924 2.269431 -1.232599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493024 0.000000 3 C 2.500289 2.719102 0.000000 4 C 1.522361 2.542344 1.485847 0.000000 5 H 1.122772 2.154120 3.291965 2.179672 0.000000 6 H 1.127165 2.101829 3.214486 2.161424 1.810478 7 H 2.181742 3.302950 2.151426 1.124090 2.295336 8 H 2.173165 3.296391 2.130685 1.125414 2.884064 9 H 3.502481 3.804084 1.102364 2.221808 4.181257 10 H 2.197006 1.102157 3.811717 3.517087 2.467663 11 C 2.854180 2.388446 1.398867 2.488172 3.822499 12 H 3.947270 3.396125 2.160386 3.451468 4.920160 13 C 2.481760 1.416645 2.403074 2.900465 3.403877 14 H 3.426877 2.146561 3.428223 3.989953 4.281815 15 O 3.223692 3.462556 3.925187 3.501428 2.566729 16 C 3.091975 2.717021 3.944902 3.759505 2.666075 17 O 3.830951 3.353205 5.072406 4.771208 3.251893 18 C 3.230802 3.563516 2.997773 2.887223 2.959955 19 O 3.989879 4.608918 3.560324 3.326954 3.656019 20 C 2.885327 2.132750 2.922023 3.256494 3.017170 21 H 3.603740 2.458316 3.477293 4.055834 3.884931 22 C 3.081067 2.881324 2.210752 2.759391 3.266692 23 H 3.960153 3.700499 2.374277 3.349558 4.282036 6 7 8 9 10 6 H 0.000000 7 H 2.917490 0.000000 8 H 2.253411 1.793879 0.000000 9 H 4.194447 2.509623 2.633102 0.000000 10 H 2.567918 4.163458 4.233461 4.886802 0.000000 11 C 3.383889 3.391722 2.987753 2.167828 3.404820 12 H 4.403296 4.297324 3.803595 2.482524 4.333974 13 C 2.902459 3.850364 3.482483 3.393204 2.213441 14 H 3.693292 4.941967 4.507567 4.339155 2.502432 15 O 4.256683 3.031588 4.545533 4.449333 3.704790 16 C 4.088578 3.705656 4.839558 4.673906 2.712449 17 O 4.654893 4.741284 5.790503 5.862685 2.927184 18 C 4.325411 2.317720 3.931438 3.261125 4.172610 19 O 4.989161 2.423242 4.177588 3.517388 5.269945 20 C 3.913533 3.498436 4.337624 3.650546 2.544221 21 H 4.497517 4.465385 5.061276 4.195016 2.684091 22 C 4.174074 2.749165 3.836509 2.595659 3.625154 23 H 4.992609 3.356402 4.298794 2.345179 4.513115 11 12 13 14 15 11 C 0.000000 12 H 1.099522 0.000000 13 C 1.382604 2.162427 0.000000 14 H 2.204858 2.577102 1.097107 0.000000 15 O 4.618086 5.537144 4.461431 5.261530 0.000000 16 C 4.196614 5.086411 3.705536 4.291708 1.412277 17 O 5.184496 6.072568 4.452353 4.845045 2.237908 18 C 3.926892 4.727525 4.194322 5.111278 1.410016 19 O 4.727166 5.459549 5.197806 6.177424 2.234178 20 C 2.919167 3.690676 2.589182 3.184452 2.362651 21 H 3.034696 3.585321 2.515456 2.735004 3.371013 22 C 2.756654 3.439806 3.091526 3.918666 2.356765 23 H 2.852662 3.200433 3.529663 4.268474 3.321364 16 17 18 19 20 16 C 0.000000 17 O 1.220027 0.000000 18 C 2.280414 3.403738 0.000000 19 O 3.407220 4.433293 1.220810 0.000000 20 C 1.489627 2.502936 2.334172 3.543480 0.000000 21 H 2.263477 2.934520 3.366046 4.555491 1.091609 22 C 2.323235 3.525612 1.487344 2.504559 1.411101 23 H 3.322242 4.486160 2.232295 2.913123 2.251022 21 22 23 21 H 0.000000 22 C 2.225690 0.000000 23 H 2.707207 1.093647 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 0.877352 -0.314048 1.570419 2 6 0 1.044294 -1.359694 0.517863 3 6 0 1.693973 1.157688 -0.278518 4 6 0 1.221269 1.101745 1.129021 5 1 0 -0.166309 -0.346019 1.983173 6 1 0 1.574727 -0.605454 2.406632 7 1 0 0.333758 1.777268 1.268923 8 1 0 2.028617 1.515365 1.795102 9 1 0 1.779710 2.151454 -0.747861 10 1 0 0.625870 -2.346432 0.774803 11 6 0 2.422569 0.081708 -0.796441 12 1 0 3.126055 0.258126 -1.622838 13 6 0 2.129870 -1.203394 -0.378786 14 1 0 2.540533 -2.119862 -0.820471 15 8 0 -2.056467 0.169136 0.324856 16 6 0 -1.566995 -1.059652 -0.170142 17 8 0 -2.211992 -2.053900 0.119539 18 6 0 -1.303433 1.203366 -0.267979 19 8 0 -1.651933 2.342252 0.000096 20 6 0 -0.352885 -0.801192 -0.993624 21 1 0 0.021859 -1.533726 -1.710961 22 6 0 -0.262903 0.599167 -1.142298 23 1 0 0.079641 1.155218 -2.019529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2333550 0.8677186 0.6634549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9062148764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.019554 0.006475 0.006854 Ang= 2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.442974180293E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9991 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 -0.001020994 -0.003456886 -0.000350134 2 6 -0.000238163 0.012986673 0.007608567 3 6 0.002402678 -0.003312465 -0.003151760 4 6 0.000369519 -0.000702083 -0.000775624 5 1 0.000213156 0.000628082 -0.000711010 6 1 -0.001180236 -0.000894601 -0.001215766 7 1 -0.001781678 0.000025459 0.001156545 8 1 0.000759361 0.000058635 0.000921807 9 1 -0.001403839 -0.001356283 -0.000044094 10 1 0.002783284 0.001694582 0.001746579 11 6 -0.000946086 0.011579032 0.002697944 12 1 0.001470347 -0.000121881 0.000815550 13 6 -0.002623042 -0.022177235 -0.017294001 14 1 0.001670393 0.005945690 0.004393475 15 8 0.002511783 -0.001212629 -0.000253000 16 6 -0.002166401 0.000127148 -0.000220234 17 8 -0.001533580 -0.000992800 0.001463272 18 6 0.004842956 -0.000271383 -0.003033218 19 8 -0.000737035 -0.000260094 0.000337452 20 6 -0.004406343 -0.001831305 -0.003007345 21 1 0.001430670 -0.001236761 -0.001880650 22 6 -0.002227932 0.006472520 0.010240264 23 1 0.001811183 -0.001691415 0.000555381 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177235 RMS 0.004731367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011273086 RMS 0.001736361 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 --- -0.05858 -0.00274 0.00375 0.00579 0.00753 Eigenvalues --- 0.01107 0.01257 0.01556 0.02179 0.02253 Eigenvalues --- 0.02457 0.02664 0.02804 0.02995 0.03067 Eigenvalues --- 0.03376 0.03617 0.03693 0.03767 0.03786 Eigenvalues --- 0.04243 0.04329 0.04968 0.05240 0.05267 Eigenvalues --- 0.05781 0.06284 0.06649 0.07128 0.07338 Eigenvalues --- 0.07993 0.09340 0.09413 0.09925 0.11450 Eigenvalues --- 0.13146 0.13479 0.15083 0.16551 0.21123 Eigenvalues --- 0.26168 0.26649 0.28918 0.29234 0.30449 Eigenvalues --- 0.31413 0.31752 0.32082 0.32211 0.32258 Eigenvalues --- 0.32336 0.32970 0.33439 0.35511 0.37370 Eigenvalues --- 0.38277 0.40417 0.40871 0.41001 0.47110 Eigenvalues --- 0.50327 1.10374 1.11470 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D70 D80 1 -0.59105 -0.51643 0.15480 0.14487 0.14174 D83 D67 D20 D85 D74 1 0.14129 0.14036 -0.13408 -0.13074 -0.12448 RFO step: Lambda0=1.629984604D-05 Lambda=-6.34306885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11523131 RMS(Int)= 0.00495619 Iteration 2 RMS(Cart)= 0.00671273 RMS(Int)= 0.00177977 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00177975 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82141 0.00122 0.00000 -0.00176 -0.00185 2.81956 R2 2.87684 0.00039 0.00000 -0.00147 -0.00106 2.87579 R3 2.12173 0.00030 0.00000 0.00061 0.00061 2.12235 R4 2.13003 0.00013 0.00000 -0.00054 -0.00054 2.12950 R5 2.08278 -0.00098 0.00000 0.00124 0.00124 2.08401 R6 2.67707 -0.01127 0.00000 -0.02780 -0.02720 2.64987 R7 4.03031 -0.00254 0.00000 0.01446 0.01434 4.04466 R8 2.80784 0.00151 0.00000 0.00218 0.00260 2.81045 R9 2.08317 -0.00108 0.00000 -0.00033 -0.00033 2.08283 R10 2.64348 -0.00212 0.00000 -0.00684 -0.00712 2.63636 R11 4.17772 -0.00249 0.00000 -0.02090 -0.02128 4.15644 R12 2.12422 -0.00023 0.00000 -0.00024 -0.00024 2.12399 R13 2.12672 0.00011 0.00000 0.00072 0.00072 2.12744 R14 2.07780 0.00109 0.00000 0.00134 0.00134 2.07914 R15 2.61274 0.00654 0.00000 0.02041 0.02074 2.63348 R16 2.07323 0.00124 0.00000 0.00354 0.00354 2.07677 R17 2.66882 -0.00301 0.00000 -0.00608 -0.00501 2.66381 R18 2.66454 0.00065 0.00000 -0.00026 0.00048 2.66503 R19 2.30552 -0.00008 0.00000 0.00053 0.00053 2.30605 R20 2.81499 0.00000 0.00000 0.00216 0.00210 2.81709 R21 2.30700 0.00023 0.00000 -0.00014 -0.00014 2.30686 R22 2.81067 0.00012 0.00000 -0.00076 -0.00136 2.80931 R23 2.06284 0.00070 0.00000 0.00157 0.00157 2.06441 R24 2.66659 0.00027 0.00000 0.00292 0.00115 2.66774 R25 2.06669 -0.00084 0.00000 -0.00233 -0.00233 2.06437 A1 2.00608 -0.00178 0.00000 -0.01293 -0.01408 1.99199 A2 1.92108 0.00099 0.00000 0.00461 0.00497 1.92604 A3 1.84706 0.00068 0.00000 0.01177 0.01216 1.85922 A4 1.92097 0.00015 0.00000 0.00319 0.00241 1.92338 A5 1.89206 0.00057 0.00000 0.00314 0.00472 1.89678 A6 1.87027 -0.00054 0.00000 -0.00957 -0.00978 1.86049 A7 2.00448 -0.00004 0.00000 0.00631 0.00564 2.01012 A8 2.04275 0.00252 0.00000 0.02545 0.02639 2.06913 A9 1.81622 0.00173 0.00000 -0.02495 -0.02763 1.78859 A10 2.13797 -0.00224 0.00000 -0.01829 -0.01866 2.11931 A11 1.72233 -0.00097 0.00000 -0.02189 -0.01883 1.70350 A12 1.59535 -0.00130 0.00000 0.01605 0.01477 1.61012 A13 2.05105 -0.00057 0.00000 -0.01245 -0.01276 2.03830 A14 2.07999 0.00057 0.00000 0.00821 0.00949 2.08947 A15 1.64989 0.00175 0.00000 0.05636 0.05452 1.70440 A16 2.08893 -0.00011 0.00000 0.00678 0.00614 2.09507 A17 1.70141 0.00030 0.00000 -0.01366 -0.01033 1.69108 A18 1.69315 -0.00172 0.00000 -0.04821 -0.05044 1.64271 A19 1.96227 0.00023 0.00000 0.00958 0.00915 1.97142 A20 1.92243 0.00007 0.00000 0.00182 0.00064 1.92307 A21 1.90949 -0.00002 0.00000 -0.00488 -0.00340 1.90609 A22 1.92458 0.00020 0.00000 -0.00152 -0.00129 1.92329 A23 1.89505 -0.00029 0.00000 -0.01031 -0.01028 1.88477 A24 1.84613 -0.00022 0.00000 0.00473 0.00466 1.85079 A25 2.08071 0.00275 0.00000 0.01220 0.01263 2.09334 A26 2.08613 -0.00294 0.00000 -0.01293 -0.01438 2.07175 A27 2.10787 0.00019 0.00000 -0.00388 -0.00373 2.10414 A28 2.04426 0.00175 0.00000 0.00759 0.00710 2.05136 A29 2.03699 0.00678 0.00000 0.04942 0.04969 2.08667 A30 2.18411 -0.00832 0.00000 -0.05773 -0.05776 2.12636 A31 1.88150 -0.00012 0.00000 0.00014 0.00021 1.88171 A32 2.02930 -0.00014 0.00000 -0.00055 -0.00002 2.02928 A33 1.90210 -0.00009 0.00000 0.00281 0.00179 1.90389 A34 2.35117 0.00023 0.00000 -0.00190 -0.00145 2.34973 A35 2.02582 -0.00084 0.00000 -0.00186 -0.00097 2.02485 A36 1.89950 0.00127 0.00000 0.00549 0.00378 1.90328 A37 2.35712 -0.00038 0.00000 -0.00329 -0.00249 2.35463 A38 1.66767 -0.00056 0.00000 0.03298 0.03738 1.70505 A39 1.63593 -0.00040 0.00000 -0.03313 -0.03082 1.60511 A40 1.86792 -0.00018 0.00000 0.01874 0.01070 1.87862 A41 2.12544 -0.00109 0.00000 -0.01828 -0.01818 2.10726 A42 1.85709 0.00165 0.00000 0.00581 0.00465 1.86175 A43 2.18318 -0.00004 0.00000 0.00529 0.00682 2.19000 A44 1.86183 0.00154 0.00000 -0.07664 -0.07336 1.78847 A45 1.84003 0.00020 0.00000 0.03122 0.02343 1.86346 A46 1.47837 0.00050 0.00000 0.02874 0.03264 1.51101 A47 1.87192 -0.00237 0.00000 -0.00268 -0.00203 1.86989 A48 2.07612 0.00102 0.00000 0.01601 0.01613 2.09225 A49 2.22566 0.00044 0.00000 -0.00894 -0.00929 2.21637 D1 -2.95665 -0.00008 0.00000 0.00176 0.00351 -2.95314 D2 0.63346 0.00002 0.00000 -0.02190 -0.02143 0.61203 D3 -1.09425 -0.00027 0.00000 -0.03532 -0.03155 -1.12580 D4 -0.77606 -0.00044 0.00000 -0.00012 -0.00002 -0.77608 D5 2.81405 -0.00034 0.00000 -0.02378 -0.02495 2.78910 D6 1.08634 -0.00063 0.00000 -0.03720 -0.03508 1.05126 D7 1.23929 -0.00022 0.00000 -0.00273 -0.00242 1.23687 D8 -1.45380 -0.00012 0.00000 -0.02639 -0.02735 -1.48115 D9 3.10169 -0.00041 0.00000 -0.03981 -0.03748 3.06421 D10 -0.02389 0.00039 0.00000 -0.00012 -0.00026 -0.02415 D11 2.13008 0.00086 0.00000 0.00608 0.00511 2.13519 D12 -2.13085 0.00062 0.00000 0.01002 0.00913 -2.12173 D13 -2.20453 0.00031 0.00000 0.00102 0.00191 -2.20262 D14 -0.05056 0.00078 0.00000 0.00722 0.00728 -0.04329 D15 1.97169 0.00054 0.00000 0.01115 0.01129 1.98298 D16 2.03823 0.00054 0.00000 0.00892 0.00959 2.04782 D17 -2.09099 0.00101 0.00000 0.01512 0.01496 -2.07603 D18 -0.06874 0.00077 0.00000 0.01906 0.01898 -0.04976 D19 -0.66941 0.00014 0.00000 0.03604 0.03551 -0.63389 D20 2.66334 -0.00002 0.00000 0.04663 0.04758 2.71093 D21 2.95755 -0.00049 0.00000 0.00243 0.00124 2.95879 D22 0.00711 -0.00065 0.00000 0.01301 0.01331 0.02042 D23 1.19083 0.00186 0.00000 0.02087 0.01697 1.20780 D24 -1.75961 0.00169 0.00000 0.03145 0.02904 -1.73057 D25 -1.16306 0.00049 0.00000 0.16860 0.16864 -0.99442 D26 2.98294 0.00173 0.00000 0.18774 0.18738 -3.11287 D27 0.74032 0.00201 0.00000 0.19050 0.19009 0.93041 D28 0.90436 0.00062 0.00000 0.15963 0.16020 1.06456 D29 -1.23282 0.00187 0.00000 0.17877 0.17893 -1.05388 D30 2.80775 0.00214 0.00000 0.18152 0.18165 2.98939 D31 3.05441 -0.00204 0.00000 0.14133 0.14156 -3.08722 D32 0.91722 -0.00080 0.00000 0.16047 0.16030 1.07752 D33 -1.32540 -0.00052 0.00000 0.16323 0.16301 -1.16239 D34 2.93963 0.00034 0.00000 0.00389 0.00224 2.94187 D35 0.78686 -0.00006 0.00000 -0.00420 -0.00420 0.78266 D36 -1.22831 0.00026 0.00000 -0.00317 -0.00326 -1.23157 D37 -0.57724 0.00002 0.00000 0.01254 0.01172 -0.56552 D38 -2.73001 -0.00038 0.00000 0.00446 0.00527 -2.72474 D39 1.53801 -0.00006 0.00000 0.00548 0.00622 1.54423 D40 1.17909 -0.00086 0.00000 -0.00902 -0.01292 1.16617 D41 -0.97368 -0.00126 0.00000 -0.01710 -0.01937 -0.99305 D42 -2.98884 -0.00094 0.00000 -0.01608 -0.01843 -3.00727 D43 -2.68393 0.00031 0.00000 -0.03794 -0.03904 -2.72297 D44 0.59602 0.00037 0.00000 -0.00017 0.00024 0.59626 D45 0.07415 -0.00011 0.00000 -0.03326 -0.03331 0.04084 D46 -2.92908 -0.00005 0.00000 0.00452 0.00597 -2.92311 D47 1.86795 -0.00084 0.00000 -0.07716 -0.07469 1.79326 D48 -1.13529 -0.00078 0.00000 -0.03938 -0.03541 -1.17070 D49 0.60251 -0.00036 0.00000 0.15693 0.15637 0.75888 D50 -1.38399 0.00156 0.00000 0.17918 0.18031 -1.20368 D51 2.67367 0.00095 0.00000 0.17757 0.17713 2.85080 D52 -1.46649 -0.00016 0.00000 0.16099 0.16045 -1.30604 D53 2.83020 0.00176 0.00000 0.18325 0.18439 3.01458 D54 0.60467 0.00114 0.00000 0.18164 0.18120 0.78588 D55 2.69972 0.00028 0.00000 0.16806 0.16651 2.86622 D56 0.71322 0.00220 0.00000 0.19031 0.19045 0.90366 D57 -1.51231 0.00158 0.00000 0.18870 0.18726 -1.32504 D58 0.05296 -0.00093 0.00000 -0.03066 -0.03042 0.02253 D59 2.98549 0.00121 0.00000 -0.02837 -0.02950 2.95598 D60 -2.94808 -0.00107 0.00000 0.00643 0.00779 -2.94029 D61 -0.01555 0.00108 0.00000 0.00873 0.00871 -0.00684 D62 -2.99486 -0.00072 0.00000 -0.03796 -0.04028 -3.03514 D63 0.11475 -0.00101 0.00000 -0.02860 -0.03025 0.08450 D64 3.07297 0.00074 0.00000 -0.01121 -0.00908 3.06389 D65 -0.03333 -0.00036 0.00000 -0.01921 -0.01776 -0.05110 D66 1.75786 0.00179 0.00000 0.09944 0.09413 1.85199 D67 -2.81696 0.00076 0.00000 0.07771 0.07745 -2.73951 D68 -0.15480 0.00184 0.00000 0.06687 0.06816 -0.08664 D69 -1.42409 0.00141 0.00000 0.11132 0.10682 -1.31727 D70 0.28427 0.00038 0.00000 0.08959 0.09014 0.37441 D71 2.94644 0.00146 0.00000 0.07875 0.08085 3.02728 D72 -2.02910 0.00180 0.00000 0.06283 0.06794 -1.96117 D73 -0.06442 0.00167 0.00000 0.06192 0.06104 -0.00338 D74 2.62765 -0.00001 0.00000 0.06707 0.06705 2.69470 D75 1.15737 0.00040 0.00000 0.05254 0.05682 1.21419 D76 3.12205 0.00027 0.00000 0.05164 0.04992 -3.11122 D77 -0.46907 -0.00141 0.00000 0.05679 0.05594 -0.41313 D78 0.34154 -0.00129 0.00000 -0.19570 -0.19742 0.14412 D79 -1.63792 -0.00210 0.00000 -0.12193 -0.12394 -1.76185 D80 2.00364 -0.00033 0.00000 -0.13634 -0.13934 1.86430 D81 2.10919 -0.00137 0.00000 -0.15028 -0.15004 1.95916 D82 0.12973 -0.00218 0.00000 -0.07651 -0.07655 0.05318 D83 -2.51189 -0.00040 0.00000 -0.09093 -0.09196 -2.60385 D84 -1.53214 -0.00059 0.00000 -0.16988 -0.16876 -1.70090 D85 2.77158 -0.00140 0.00000 -0.09610 -0.09527 2.67631 D86 0.12995 0.00037 0.00000 -0.11052 -0.11068 0.01928 Item Value Threshold Converged? Maximum Force 0.011273 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.597679 0.001800 NO RMS Displacement 0.115307 0.001200 NO Predicted change in Energy=-5.394950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626371 -0.866005 0.171827 2 6 0 -0.166140 -0.990328 0.451948 3 6 0 -1.077122 1.564100 0.464952 4 6 0 -2.137847 0.567219 0.160110 5 1 0 -1.883732 -1.377553 -0.794316 6 1 0 -2.158633 -1.432454 0.987728 7 1 0 -2.616301 0.800153 -0.829901 8 1 0 -2.950225 0.676949 0.931741 9 1 0 -1.324135 2.623042 0.284827 10 1 0 0.260218 -1.993208 0.282706 11 6 0 -0.041212 1.227103 1.336521 12 1 0 0.503719 2.017797 1.873518 13 6 0 0.423923 -0.086515 1.347074 14 1 0 1.341856 -0.372114 1.879606 15 8 0 -0.924857 -0.113725 -2.940243 16 6 0 0.086473 -0.858771 -2.300577 17 8 0 0.274471 -1.988103 -2.722975 18 6 0 -0.895084 1.194485 -2.414348 19 8 0 -1.660131 1.995418 -2.927579 20 6 0 0.713736 -0.019261 -1.240359 21 1 0 1.724396 -0.232301 -0.884540 22 6 0 0.135636 1.264365 -1.345336 23 1 0 0.608794 2.219772 -1.107235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492046 0.000000 3 C 2.508586 2.712040 0.000000 4 C 1.521800 2.529575 1.487225 0.000000 5 H 1.123098 2.157137 3.299954 2.181202 0.000000 6 H 1.126882 2.110110 3.228359 2.164273 1.803959 7 H 2.181628 3.294275 2.151589 1.123966 2.297896 8 H 2.170430 3.280419 2.124487 1.125795 2.887501 9 H 3.503936 3.798069 1.102189 2.214518 4.181203 10 H 2.200477 1.102811 3.804751 3.510204 2.477000 11 C 2.872341 2.390623 1.395101 2.493044 3.836611 12 H 3.968546 3.393876 2.165400 3.466673 4.934133 13 C 2.488477 1.402249 2.399126 2.898088 3.402587 14 H 3.459886 2.166668 3.406116 3.993413 4.308734 15 O 3.277656 3.584835 3.799163 3.398121 2.668652 16 C 3.007768 2.767222 3.856476 3.610545 2.533706 17 O 3.640355 3.357057 4.960628 4.545452 2.958097 18 C 3.386546 3.677012 2.908629 2.926731 3.196452 19 O 4.218435 4.750568 3.469179 3.435373 3.997216 20 C 2.861354 2.140340 2.936374 3.230604 2.964920 21 H 3.570032 2.436171 3.591195 4.080128 3.786598 22 C 3.153558 2.899127 2.199492 2.814446 3.370638 23 H 4.019201 3.651892 2.396662 3.446902 4.387635 6 7 8 9 10 6 H 0.000000 7 H 2.915094 0.000000 8 H 2.253739 1.797239 0.000000 9 H 4.199704 2.497046 2.617240 0.000000 10 H 2.581151 4.161144 4.225865 4.880568 0.000000 11 C 3.417364 3.392161 2.988122 2.168086 3.401734 12 H 4.447132 4.304145 3.822899 2.496260 4.321821 13 C 2.934327 3.842963 3.484287 3.394963 2.189784 14 H 3.764730 4.937879 4.518954 4.315297 2.519519 15 O 4.323217 2.854769 4.440670 4.248577 3.914621 16 C 4.022756 3.495698 4.693385 4.560390 2.826745 17 O 4.471919 4.440120 5.555009 5.732807 3.005719 18 C 4.480121 2.372458 3.960778 3.083895 4.332460 19 O 5.227661 2.596762 4.277505 3.290343 5.468346 20 C 3.900255 3.453848 4.315941 3.668907 2.534141 21 H 4.474781 4.462129 5.096832 4.337504 2.570423 22 C 4.240247 2.838014 3.879778 2.575726 3.643875 23 H 5.038479 3.534610 4.382276 2.415922 4.450015 11 12 13 14 15 11 C 0.000000 12 H 1.100233 0.000000 13 C 1.393576 2.170632 0.000000 14 H 2.182960 2.532625 1.098981 0.000000 15 O 4.568300 5.454954 4.494556 5.332514 0.000000 16 C 4.194718 5.086435 3.743743 4.391669 1.409629 17 O 5.188133 6.101438 4.494850 4.993445 2.235819 18 C 3.846970 4.584789 4.186769 5.088829 1.410272 19 O 4.625338 5.266240 5.191376 6.142163 2.233669 20 C 2.960352 3.726922 2.604482 3.202066 2.362947 21 H 3.190665 3.762961 2.587003 2.793992 3.355371 22 C 2.687940 3.326284 3.026063 3.812255 2.359557 23 H 2.716586 2.989436 3.372947 4.021999 3.340241 16 17 18 19 20 16 C 0.000000 17 O 1.220309 0.000000 18 C 2.278653 3.404699 0.000000 19 O 3.404432 4.433170 1.220736 0.000000 20 C 1.490738 2.503486 2.332323 3.541312 0.000000 21 H 2.253978 2.926597 3.352269 4.537815 1.092440 22 C 2.328650 3.534928 1.486625 2.502541 1.411707 23 H 3.342800 4.519801 2.240849 2.917534 2.245440 21 22 23 21 H 0.000000 22 C 2.230807 0.000000 23 H 2.703113 1.092415 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 0.924787 -0.581821 1.516645 2 6 0 1.217718 -1.382663 0.292291 3 6 0 1.529254 1.290967 -0.039083 4 6 0 1.080714 0.920370 1.329605 5 1 0 -0.102637 -0.820009 1.902672 6 1 0 1.652611 -0.924706 2.305673 7 1 0 0.117577 1.444066 1.577414 8 1 0 1.842859 1.307737 2.062064 9 1 0 1.477097 2.358889 -0.306743 10 1 0 0.934016 -2.446854 0.348884 11 6 0 2.373599 0.434290 -0.745833 12 1 0 3.016024 0.832733 -1.545236 13 6 0 2.230423 -0.940863 -0.571157 14 1 0 2.742365 -1.664125 -1.221208 15 8 0 -2.054231 0.081761 0.321598 16 6 0 -1.491197 -1.101536 -0.197877 17 8 0 -2.046739 -2.143891 0.108754 18 6 0 -1.369223 1.173220 -0.251417 19 8 0 -1.794736 2.281463 0.033071 20 6 0 -0.321937 -0.750292 -1.053305 21 1 0 0.025663 -1.433443 -1.831704 22 6 0 -0.278521 0.659124 -1.120973 23 1 0 0.086378 1.266284 -1.952584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229922 0.8726104 0.6700401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0565613785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998113 -0.051483 0.000247 -0.033466 Ang= -7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490985974934E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 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 -0.000215466 -0.001773158 0.000463617 2 6 -0.000961080 0.003343419 0.003051800 3 6 0.001614522 -0.000935473 -0.000994153 4 6 0.000371360 -0.000141314 -0.000774485 5 1 0.000631107 0.000658739 -0.000715085 6 1 -0.000458654 -0.000560690 -0.000591569 7 1 -0.000621095 -0.000175681 0.000151432 8 1 0.000343941 0.000211425 0.000434014 9 1 -0.001110350 -0.000642446 0.000228138 10 1 0.001249327 0.000999466 0.000848655 11 6 0.000698485 0.003566732 -0.000075107 12 1 0.000139794 -0.000711868 0.000783616 13 6 -0.000258628 -0.005527296 -0.006743287 14 1 -0.000367545 0.001777259 0.001836383 15 8 0.001530067 -0.000347208 -0.000547233 16 6 -0.000624708 0.000099962 0.000713639 17 8 -0.001097649 -0.000344359 0.001060726 18 6 0.001819518 0.000287291 -0.001394680 19 8 -0.000775074 -0.000335520 0.000767162 20 6 -0.002553393 0.001218926 -0.002763491 21 1 0.000363290 -0.000601297 -0.000460354 22 6 -0.001017578 0.000822800 0.004826422 23 1 0.001299810 -0.000889710 -0.000106157 ------------------------------------------------------------------- Cartesian Forces: Max 0.006743287 RMS 0.001667044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003803194 RMS 0.000653200 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 17 18 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 --- -0.05830 0.00070 0.00401 0.00452 0.00763 Eigenvalues --- 0.01098 0.01251 0.01554 0.02194 0.02229 Eigenvalues --- 0.02441 0.02636 0.02777 0.03016 0.03036 Eigenvalues --- 0.03372 0.03600 0.03679 0.03763 0.03787 Eigenvalues --- 0.04238 0.04272 0.04942 0.05247 0.05290 Eigenvalues --- 0.05808 0.06206 0.06644 0.07127 0.07339 Eigenvalues --- 0.07962 0.09340 0.09405 0.09964 0.11451 Eigenvalues --- 0.13169 0.13675 0.15113 0.16557 0.21139 Eigenvalues --- 0.26190 0.26667 0.28913 0.29270 0.30490 Eigenvalues --- 0.31440 0.31762 0.32096 0.32219 0.32261 Eigenvalues --- 0.32337 0.32977 0.33499 0.35534 0.37370 Eigenvalues --- 0.38297 0.40423 0.40870 0.41004 0.47108 Eigenvalues --- 0.50379 1.10375 1.11481 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D70 D67 1 -0.58755 -0.52420 0.15062 0.14575 0.14120 D85 D20 D83 D80 D84 1 -0.13607 -0.13449 0.13415 0.13210 -0.12869 RFO step: Lambda0=8.900476583D-06 Lambda=-2.58129228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05427379 RMS(Int)= 0.00162423 Iteration 2 RMS(Cart)= 0.00192125 RMS(Int)= 0.00054915 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00054915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81956 -0.00031 0.00000 -0.00834 -0.00829 2.81127 R2 2.87579 0.00008 0.00000 0.00405 0.00390 2.87969 R3 2.12235 0.00017 0.00000 0.00235 0.00235 2.12470 R4 2.12950 0.00007 0.00000 -0.00138 -0.00138 2.12812 R5 2.08401 -0.00056 0.00000 -0.00235 -0.00235 2.08166 R6 2.64987 -0.00380 0.00000 -0.02599 -0.02592 2.62394 R7 4.04466 -0.00107 0.00000 0.07062 0.07016 4.11482 R8 2.81045 0.00048 0.00000 0.00842 0.00825 2.81870 R9 2.08283 -0.00041 0.00000 -0.00044 -0.00044 2.08239 R10 2.63636 -0.00074 0.00000 -0.00624 -0.00618 2.63018 R11 4.15644 -0.00135 0.00000 -0.04393 -0.04346 4.11298 R12 2.12399 0.00009 0.00000 0.00065 0.00065 2.12464 R13 2.12744 0.00007 0.00000 0.00106 0.00106 2.12850 R14 2.07914 -0.00006 0.00000 -0.00260 -0.00260 2.07654 R15 2.63348 0.00093 0.00000 0.01009 0.01022 2.64370 R16 2.07677 0.00012 0.00000 0.00074 0.00074 2.07752 R17 2.66381 -0.00104 0.00000 0.00143 0.00140 2.66522 R18 2.66503 0.00031 0.00000 0.00072 0.00088 2.66591 R19 2.30605 -0.00022 0.00000 0.00052 0.00052 2.30657 R20 2.81709 -0.00077 0.00000 -0.01153 -0.01171 2.80538 R21 2.30686 -0.00006 0.00000 -0.00053 -0.00053 2.30632 R22 2.80931 -0.00007 0.00000 0.00512 0.00525 2.81457 R23 2.06441 0.00030 0.00000 -0.00034 -0.00034 2.06408 R24 2.66774 -0.00144 0.00000 -0.01903 -0.01911 2.64863 R25 2.06437 -0.00024 0.00000 0.00050 0.00050 2.06487 A1 1.99199 -0.00078 0.00000 -0.01304 -0.01320 1.97879 A2 1.92604 0.00014 0.00000 -0.00341 -0.00340 1.92264 A3 1.85922 0.00036 0.00000 0.01520 0.01520 1.87442 A4 1.92338 0.00018 0.00000 -0.00385 -0.00448 1.91891 A5 1.89678 0.00022 0.00000 0.01066 0.01131 1.90808 A6 1.86049 -0.00007 0.00000 -0.00407 -0.00406 1.85643 A7 2.01012 0.00002 0.00000 0.02325 0.02182 2.03194 A8 2.06913 0.00100 0.00000 0.02682 0.02639 2.09552 A9 1.78859 -0.00009 0.00000 -0.04943 -0.04946 1.73913 A10 2.11931 -0.00084 0.00000 -0.02033 -0.02119 2.09812 A11 1.70350 -0.00012 0.00000 -0.01900 -0.01789 1.68560 A12 1.61012 -0.00024 0.00000 -0.00302 -0.00306 1.60706 A13 2.03830 -0.00043 0.00000 -0.01973 -0.02007 2.01823 A14 2.08947 0.00028 0.00000 -0.00151 -0.00151 2.08797 A15 1.70440 -0.00013 0.00000 0.01667 0.01635 1.72075 A16 2.09507 0.00012 0.00000 0.00952 0.00934 2.10441 A17 1.69108 0.00042 0.00000 0.02087 0.02152 1.71260 A18 1.64271 -0.00020 0.00000 -0.00487 -0.00513 1.63758 A19 1.97142 0.00009 0.00000 0.01223 0.01187 1.98329 A20 1.92307 0.00006 0.00000 -0.00544 -0.00579 1.91728 A21 1.90609 -0.00009 0.00000 0.00014 0.00072 1.90681 A22 1.92329 0.00009 0.00000 0.00310 0.00316 1.92645 A23 1.88477 -0.00016 0.00000 -0.01400 -0.01383 1.87095 A24 1.85079 -0.00001 0.00000 0.00321 0.00316 1.85395 A25 2.09334 0.00150 0.00000 0.03924 0.03923 2.13257 A26 2.07175 -0.00117 0.00000 -0.01052 -0.01057 2.06118 A27 2.10414 -0.00028 0.00000 -0.02707 -0.02706 2.07708 A28 2.05136 0.00099 0.00000 0.01321 0.01284 2.06420 A29 2.08667 0.00201 0.00000 0.04889 0.04878 2.13546 A30 2.12636 -0.00284 0.00000 -0.05371 -0.05424 2.07212 A31 1.88171 -0.00009 0.00000 0.00158 0.00060 1.88231 A32 2.02928 0.00004 0.00000 -0.00285 -0.00246 2.02682 A33 1.90389 -0.00024 0.00000 -0.00377 -0.00485 1.89904 A34 2.34973 0.00020 0.00000 0.00721 0.00760 2.35733 A35 2.02485 -0.00006 0.00000 0.00176 0.00174 2.02660 A36 1.90328 0.00004 0.00000 -0.00059 -0.00138 1.90190 A37 2.35463 0.00005 0.00000 0.00001 0.00000 2.35463 A38 1.70505 -0.00097 0.00000 0.01129 0.01194 1.71699 A39 1.60511 -0.00009 0.00000 -0.07619 -0.07532 1.52979 A40 1.87862 0.00012 0.00000 0.00864 0.00685 1.88548 A41 2.10726 -0.00028 0.00000 -0.00194 -0.00282 2.10444 A42 1.86175 0.00099 0.00000 0.01520 0.01468 1.87643 A43 2.19000 -0.00027 0.00000 0.01977 0.01895 2.20895 A44 1.78847 0.00004 0.00000 -0.02880 -0.02805 1.76042 A45 1.86346 0.00008 0.00000 0.00417 0.00276 1.86622 A46 1.51101 0.00053 0.00000 0.05585 0.05655 1.56755 A47 1.86989 -0.00061 0.00000 -0.00494 -0.00513 1.86476 A48 2.09225 0.00053 0.00000 0.00418 0.00424 2.09649 A49 2.21637 -0.00021 0.00000 -0.01733 -0.01796 2.19841 D1 -2.95314 -0.00009 0.00000 0.01332 0.01464 -2.93850 D2 0.61203 -0.00030 0.00000 -0.05163 -0.05174 0.56030 D3 -1.12580 -0.00028 0.00000 -0.02742 -0.02604 -1.15184 D4 -0.77608 -0.00033 0.00000 -0.00449 -0.00379 -0.77986 D5 2.78910 -0.00055 0.00000 -0.06943 -0.07016 2.71893 D6 1.05126 -0.00052 0.00000 -0.04523 -0.04446 1.00680 D7 1.23687 -0.00014 0.00000 -0.00263 -0.00192 1.23494 D8 -1.48115 -0.00036 0.00000 -0.06757 -0.06830 -1.54945 D9 3.06421 -0.00033 0.00000 -0.04336 -0.04260 3.02161 D10 -0.02415 0.00005 0.00000 0.03427 0.03442 0.01027 D11 2.13519 0.00029 0.00000 0.04308 0.04279 2.17798 D12 -2.12173 0.00026 0.00000 0.04395 0.04373 -2.07800 D13 -2.20262 0.00031 0.00000 0.05181 0.05222 -2.15041 D14 -0.04329 0.00054 0.00000 0.06062 0.06059 0.01731 D15 1.98298 0.00052 0.00000 0.06148 0.06153 2.04451 D16 2.04782 0.00017 0.00000 0.05269 0.05309 2.10092 D17 -2.07603 0.00040 0.00000 0.06150 0.06147 -2.01456 D18 -0.04976 0.00037 0.00000 0.06237 0.06241 0.01265 D19 -0.63389 0.00028 0.00000 0.04078 0.04114 -0.59275 D20 2.71093 -0.00021 0.00000 0.00256 0.00185 2.71278 D21 2.95879 -0.00020 0.00000 -0.04030 -0.03916 2.91963 D22 0.02042 -0.00069 0.00000 -0.07852 -0.07844 -0.05802 D23 1.20780 0.00023 0.00000 -0.01287 -0.01335 1.19445 D24 -1.73057 -0.00027 0.00000 -0.05110 -0.05264 -1.78321 D25 -0.99442 0.00045 0.00000 0.07136 0.07169 -0.92274 D26 -3.11287 0.00087 0.00000 0.08560 0.08583 -3.02703 D27 0.93041 0.00117 0.00000 0.09445 0.09427 1.02468 D28 1.06456 0.00041 0.00000 0.07659 0.07726 1.14182 D29 -1.05388 0.00083 0.00000 0.09082 0.09141 -0.96248 D30 2.98939 0.00113 0.00000 0.09967 0.09984 3.08923 D31 -3.08722 -0.00050 0.00000 0.05288 0.05308 -3.03414 D32 1.07752 -0.00008 0.00000 0.06712 0.06723 1.14475 D33 -1.16239 0.00022 0.00000 0.07597 0.07566 -1.08673 D34 2.94187 0.00034 0.00000 0.02385 0.02301 2.96488 D35 0.78266 0.00012 0.00000 0.01976 0.01948 0.80214 D36 -1.23157 0.00017 0.00000 0.02213 0.02180 -1.20977 D37 -0.56552 0.00028 0.00000 -0.00828 -0.00868 -0.57420 D38 -2.72474 0.00006 0.00000 -0.01238 -0.01220 -2.73694 D39 1.54423 0.00012 0.00000 -0.01001 -0.00989 1.53434 D40 1.16617 0.00003 0.00000 -0.00434 -0.00524 1.16093 D41 -0.99305 -0.00019 0.00000 -0.00844 -0.00876 -1.00181 D42 -3.00727 -0.00014 0.00000 -0.00607 -0.00645 -3.01372 D43 -2.72297 0.00012 0.00000 0.00508 0.00491 -2.71806 D44 0.59626 -0.00015 0.00000 -0.00245 -0.00267 0.59358 D45 0.04084 -0.00005 0.00000 -0.03435 -0.03467 0.00617 D46 -2.92311 -0.00032 0.00000 -0.04188 -0.04226 -2.96537 D47 1.79326 0.00034 0.00000 -0.01118 -0.01081 1.78245 D48 -1.17070 0.00007 0.00000 -0.01871 -0.01840 -1.18910 D49 0.75888 -0.00029 0.00000 0.05966 0.05971 0.81859 D50 -1.20368 0.00034 0.00000 0.07563 0.07590 -1.12778 D51 2.85080 0.00037 0.00000 0.07460 0.07418 2.92498 D52 -1.30604 0.00009 0.00000 0.07195 0.07182 -1.23422 D53 3.01458 0.00072 0.00000 0.08792 0.08801 3.10259 D54 0.78588 0.00075 0.00000 0.08689 0.08629 0.87217 D55 2.86622 -0.00006 0.00000 0.05988 0.05981 2.92603 D56 0.90366 0.00056 0.00000 0.07585 0.07600 0.97966 D57 -1.32504 0.00060 0.00000 0.07482 0.07428 -1.25076 D58 0.02253 -0.00040 0.00000 -0.02248 -0.02192 0.00062 D59 2.95598 0.00072 0.00000 0.02960 0.02835 2.98434 D60 -2.94029 -0.00086 0.00000 -0.03702 -0.03618 -2.97647 D61 -0.00684 0.00025 0.00000 0.01505 0.01409 0.00725 D62 -3.03514 -0.00064 0.00000 -0.10449 -0.10442 -3.13955 D63 0.08450 -0.00066 0.00000 -0.08206 -0.08203 0.00247 D64 3.06389 0.00070 0.00000 0.10023 0.10048 -3.11882 D65 -0.05110 0.00006 0.00000 0.06344 0.06369 0.01260 D66 1.85199 0.00097 0.00000 0.08641 0.08527 1.93726 D67 -2.73951 0.00021 0.00000 0.00290 0.00326 -2.73625 D68 -0.08664 0.00095 0.00000 0.06894 0.06924 -0.01740 D69 -1.31727 0.00094 0.00000 0.11444 0.11349 -1.20378 D70 0.37441 0.00018 0.00000 0.03094 0.03148 0.40589 D71 3.02728 0.00092 0.00000 0.09698 0.09745 3.12474 D72 -1.96117 0.00069 0.00000 -0.01054 -0.00984 -1.97100 D73 -0.00338 0.00057 0.00000 -0.01990 -0.02013 -0.02352 D74 2.69470 -0.00010 0.00000 -0.06061 -0.06106 2.63365 D75 1.21419 -0.00013 0.00000 -0.05726 -0.05651 1.15768 D76 -3.11122 -0.00025 0.00000 -0.06663 -0.06680 3.10517 D77 -0.41313 -0.00092 0.00000 -0.10734 -0.10772 -0.52085 D78 0.14412 -0.00044 0.00000 -0.08372 -0.08376 0.06036 D79 -1.76185 -0.00026 0.00000 -0.05086 -0.05117 -1.81302 D80 1.86430 0.00023 0.00000 -0.01388 -0.01483 1.84947 D81 1.95916 -0.00109 0.00000 -0.06162 -0.06152 1.89763 D82 0.05318 -0.00091 0.00000 -0.02876 -0.02892 0.02426 D83 -2.60385 -0.00041 0.00000 0.00822 0.00741 -2.59644 D84 -1.70090 -0.00027 0.00000 0.00055 0.00160 -1.69930 D85 2.67631 -0.00009 0.00000 0.03341 0.03420 2.71051 D86 0.01928 0.00040 0.00000 0.07038 0.07053 0.08981 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.337169 0.001800 NO RMS Displacement 0.054397 0.001200 NO Predicted change in Energy=-1.692982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598866 -0.901566 0.166726 2 6 0 -0.151898 -0.994494 0.499553 3 6 0 -1.077737 1.553767 0.429854 4 6 0 -2.121310 0.529593 0.135115 5 1 0 -1.803412 -1.406345 -0.816890 6 1 0 -2.162056 -1.486742 0.946858 7 1 0 -2.604563 0.737772 -0.858466 8 1 0 -2.930855 0.646620 0.909463 9 1 0 -1.371513 2.600017 0.247206 10 1 0 0.324782 -1.975362 0.344243 11 6 0 -0.048473 1.251970 1.316830 12 1 0 0.498929 2.031123 1.865243 13 6 0 0.427180 -0.063220 1.351268 14 1 0 1.333824 -0.282089 1.933263 15 8 0 -0.924721 -0.036185 -2.973200 16 6 0 0.015403 -0.843533 -2.299771 17 8 0 0.096049 -2.002043 -2.675503 18 6 0 -0.870785 1.254622 -2.406548 19 8 0 -1.648424 2.075709 -2.865458 20 6 0 0.690047 -0.026599 -1.259898 21 1 0 1.677343 -0.307495 -0.886563 22 6 0 0.163766 1.270253 -1.335200 23 1 0 0.698723 2.194292 -1.102977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487658 0.000000 3 C 2.523781 2.712133 0.000000 4 C 1.523864 2.516792 1.491592 0.000000 5 H 1.124341 2.151777 3.292907 2.180648 0.000000 6 H 1.126152 2.117339 3.269210 2.173981 1.801637 7 H 2.179420 3.295531 2.157965 1.124310 2.289281 8 H 2.173185 3.253288 2.118250 1.126354 2.909654 9 H 3.509879 3.804162 1.101955 2.204862 4.167706 10 H 2.210198 1.101566 3.798571 3.507407 2.490225 11 C 2.892088 2.392747 1.391830 2.492977 3.833955 12 H 3.985771 3.382757 2.184969 3.480459 4.930598 13 C 2.492153 1.388531 2.393413 2.885353 3.388279 14 H 3.479235 2.184128 3.383228 3.978708 4.320827 15 O 3.326033 3.684512 3.759274 3.378395 2.701686 16 C 2.948363 2.808380 3.793792 3.518478 2.413251 17 O 3.487414 3.340302 4.864648 4.384682 2.723463 18 C 3.435257 3.744428 2.859632 2.923958 3.236904 19 O 4.249796 4.794689 3.384847 3.408450 4.042939 20 C 2.835480 2.177467 2.911680 3.187341 2.883971 21 H 3.492261 2.395707 3.575992 4.021730 3.650751 22 C 3.174816 2.931730 2.176494 2.816377 3.361936 23 H 4.058990 3.668790 2.432212 3.500954 4.393986 6 7 8 9 10 6 H 0.000000 7 H 2.898873 0.000000 8 H 2.267969 1.800096 0.000000 9 H 4.220909 2.492164 2.585709 0.000000 10 H 2.605045 4.169972 4.218227 4.880669 0.000000 11 C 3.479175 3.395572 2.973302 2.170659 3.391300 12 H 4.505513 4.327010 3.820181 2.537763 4.289020 13 C 2.982299 3.836141 3.460559 3.398100 2.163532 14 H 3.826926 4.934041 4.483097 4.297462 2.531862 15 O 4.359124 2.809445 4.423332 4.185714 4.040679 16 C 3.961773 3.382618 4.604365 4.502074 2.892674 17 O 4.299543 4.254588 5.387907 5.645789 3.028513 18 C 4.519711 2.381109 3.950884 3.017156 4.407837 19 O 5.242960 2.594667 4.235204 3.168637 5.532350 20 C 3.890537 3.405857 4.274375 3.663402 2.550365 21 H 4.415092 4.407731 5.037017 4.362865 2.475093 22 C 4.268285 2.859101 3.873514 2.574756 3.657933 23 H 5.092729 3.618416 4.429338 2.504693 4.429480 11 12 13 14 15 11 C 0.000000 12 H 1.098857 0.000000 13 C 1.398985 2.157682 0.000000 14 H 2.155011 2.460209 1.099375 0.000000 15 O 4.564155 5.450787 4.530937 5.406928 0.000000 16 C 4.180313 5.083777 3.756133 4.469008 1.410372 17 O 5.152496 6.086635 4.481469 5.072578 2.234993 18 C 3.813102 4.552721 4.188389 5.104482 1.410739 19 O 4.553013 5.195445 5.163713 6.122152 2.235051 20 C 2.969795 3.746633 2.624620 3.267416 2.354351 21 H 3.203953 3.798715 2.574969 2.840787 3.346401 22 C 2.660572 3.306674 3.010755 3.802848 2.361065 23 H 2.702173 2.979408 3.345657 3.969203 3.332916 16 17 18 19 20 16 C 0.000000 17 O 1.220584 0.000000 18 C 2.280128 3.407781 0.000000 19 O 3.407388 4.439294 1.220453 0.000000 20 C 1.484541 2.501829 2.322182 3.530718 0.000000 21 H 2.246450 2.927847 3.353135 4.544933 1.092262 22 C 2.328197 3.536796 1.489405 2.504892 1.401595 23 H 3.335810 4.521647 2.246248 2.937601 2.226446 21 22 23 21 H 0.000000 22 C 2.231923 0.000000 23 H 2.695083 1.092682 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 0.921639 -0.689134 1.474392 2 6 0 1.324353 -1.365444 0.212032 3 6 0 1.423547 1.340667 0.061075 4 6 0 0.984706 0.831222 1.392514 5 1 0 -0.111560 -1.014471 1.775719 6 1 0 1.616288 -1.047832 2.284958 7 1 0 -0.012336 1.270235 1.670451 8 1 0 1.720525 1.213986 2.154574 9 1 0 1.315802 2.426452 -0.093095 10 1 0 1.111607 -2.444155 0.144436 11 6 0 2.336529 0.606125 -0.689994 12 1 0 2.979305 1.072493 -1.449484 13 6 0 2.283687 -0.789582 -0.610209 14 1 0 2.893679 -1.382091 -1.306964 15 8 0 -2.090206 0.018285 0.253391 16 6 0 -1.438101 -1.132205 -0.236794 17 8 0 -1.907209 -2.204545 0.109400 18 6 0 -1.412376 1.147729 -0.251673 19 8 0 -1.840959 2.234250 0.102297 20 6 0 -0.296183 -0.709762 -1.086161 21 1 0 0.105339 -1.379016 -1.850304 22 6 0 -0.288356 0.691497 -1.115825 23 1 0 0.051680 1.313793 -1.947137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224222 0.8824026 0.6756693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7772007667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.024193 0.004724 -0.020516 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498677491794E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9989 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 -0.000887973 0.001303608 -0.000427714 2 6 0.000524490 -0.003071222 0.002335758 3 6 -0.002168333 0.000065827 0.003123123 4 6 0.000366889 -0.000466049 0.000401992 5 1 -0.000274867 -0.000043741 0.000230883 6 1 -0.000028257 0.000270755 -0.000095388 7 1 -0.000204320 0.000147157 0.000581689 8 1 0.000229069 -0.000276413 -0.000030679 9 1 0.000519168 0.000078244 -0.000640888 10 1 -0.000904441 -0.001384440 0.000317210 11 6 -0.001280816 0.000550844 -0.001267294 12 1 -0.001312908 0.002105504 -0.000884726 13 6 0.000326456 0.002091628 0.002981143 14 1 0.000559566 -0.002702914 -0.001263642 15 8 -0.000491768 0.000506210 0.000256057 16 6 -0.002061071 -0.000835887 -0.001827558 17 8 0.000220888 0.000331185 -0.000010407 18 6 -0.001106273 -0.000234640 -0.000652564 19 8 0.000844492 0.000041114 -0.000697751 20 6 0.005779320 -0.003493169 -0.000353033 21 1 0.001370279 0.000705951 -0.001505480 22 6 0.001013872 0.003937093 -0.002263466 23 1 -0.001033459 0.000373355 0.001692736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779320 RMS 0.001513986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004717569 RMS 0.000938423 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 16 17 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 --- -0.06092 0.00087 0.00393 0.00481 0.00903 Eigenvalues --- 0.01095 0.01252 0.01544 0.02168 0.02218 Eigenvalues --- 0.02453 0.02649 0.02823 0.03029 0.03246 Eigenvalues --- 0.03365 0.03631 0.03689 0.03765 0.03814 Eigenvalues --- 0.04242 0.04331 0.04932 0.05239 0.05273 Eigenvalues --- 0.05789 0.06643 0.07025 0.07213 0.07343 Eigenvalues --- 0.08162 0.09386 0.09419 0.10066 0.11454 Eigenvalues --- 0.13208 0.13832 0.15142 0.16574 0.21128 Eigenvalues --- 0.26211 0.26669 0.28928 0.29265 0.30567 Eigenvalues --- 0.31441 0.31770 0.32110 0.32225 0.32268 Eigenvalues --- 0.32338 0.32983 0.33508 0.35555 0.37374 Eigenvalues --- 0.38298 0.40433 0.40869 0.41040 0.47121 Eigenvalues --- 0.50485 1.10376 1.11484 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D84 D67 1 0.56241 0.54765 0.16272 0.15266 -0.14392 D70 D43 D20 D83 A39 1 -0.14335 -0.13539 0.12410 -0.12181 -0.12177 RFO step: Lambda0=1.371141370D-04 Lambda=-1.44833634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02674850 RMS(Int)= 0.00051306 Iteration 2 RMS(Cart)= 0.00056345 RMS(Int)= 0.00014461 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81127 0.00132 0.00000 0.00100 0.00101 2.81228 R2 2.87969 -0.00044 0.00000 -0.00965 -0.00965 2.87004 R3 2.12470 -0.00013 0.00000 0.00030 0.00030 2.12499 R4 2.12812 -0.00019 0.00000 -0.00067 -0.00067 2.12744 R5 2.08166 0.00080 0.00000 0.00164 0.00164 2.08330 R6 2.62394 0.00169 0.00000 0.00761 0.00758 2.63153 R7 4.11482 0.00460 0.00000 0.04779 0.04790 4.16271 R8 2.81870 -0.00041 0.00000 -0.00566 -0.00568 2.81303 R9 2.08239 0.00004 0.00000 0.00132 0.00132 2.08371 R10 2.63018 -0.00141 0.00000 0.00261 0.00254 2.63272 R11 4.11298 0.00235 0.00000 -0.05973 -0.05978 4.05320 R12 2.12464 -0.00040 0.00000 -0.00119 -0.00119 2.12345 R13 2.12850 -0.00021 0.00000 -0.00008 -0.00008 2.12842 R14 2.07654 0.00040 0.00000 0.00224 0.00224 2.07878 R15 2.64370 0.00332 0.00000 0.00707 0.00697 2.65067 R16 2.07752 0.00033 0.00000 0.00026 0.00026 2.07778 R17 2.66522 0.00037 0.00000 -0.00090 -0.00092 2.66430 R18 2.66591 -0.00021 0.00000 -0.00731 -0.00730 2.65862 R19 2.30657 -0.00030 0.00000 -0.00009 -0.00009 2.30648 R20 2.80538 0.00230 0.00000 0.00652 0.00650 2.81188 R21 2.30632 -0.00025 0.00000 0.00013 0.00013 2.30645 R22 2.81457 0.00115 0.00000 0.00101 0.00103 2.81559 R23 2.06408 0.00054 0.00000 -0.00240 -0.00240 2.06167 R24 2.64863 0.00472 0.00000 0.03042 0.03052 2.67915 R25 2.06487 0.00017 0.00000 0.00143 0.00143 2.06630 A1 1.97879 0.00070 0.00000 0.00296 0.00265 1.98144 A2 1.92264 -0.00006 0.00000 -0.00269 -0.00269 1.91995 A3 1.87442 -0.00013 0.00000 0.00279 0.00298 1.87740 A4 1.91891 -0.00017 0.00000 -0.00041 -0.00021 1.91870 A5 1.90808 -0.00044 0.00000 -0.00029 -0.00032 1.90777 A6 1.85643 0.00005 0.00000 -0.00263 -0.00268 1.85375 A7 2.03194 -0.00010 0.00000 -0.01905 -0.01898 2.01296 A8 2.09552 -0.00090 0.00000 0.01160 0.01159 2.10711 A9 1.73913 0.00064 0.00000 0.00265 0.00247 1.74161 A10 2.09812 0.00087 0.00000 0.00832 0.00828 2.10640 A11 1.68560 0.00014 0.00000 0.00525 0.00536 1.69096 A12 1.60706 -0.00036 0.00000 -0.00911 -0.00901 1.59805 A13 2.01823 0.00022 0.00000 0.00032 0.00044 2.01867 A14 2.08797 0.00005 0.00000 0.00959 0.00966 2.09763 A15 1.72075 0.00101 0.00000 0.03665 0.03658 1.75734 A16 2.10441 -0.00024 0.00000 -0.01300 -0.01321 2.09120 A17 1.71260 -0.00056 0.00000 -0.01160 -0.01165 1.70095 A18 1.63758 -0.00049 0.00000 -0.01656 -0.01695 1.62063 A19 1.98329 0.00045 0.00000 -0.00778 -0.00812 1.97517 A20 1.91728 -0.00007 0.00000 0.00487 0.00495 1.92223 A21 1.90681 -0.00020 0.00000 -0.00008 0.00003 1.90685 A22 1.92645 -0.00010 0.00000 0.00326 0.00348 1.92993 A23 1.87095 -0.00010 0.00000 0.00022 0.00021 1.87115 A24 1.85395 -0.00001 0.00000 -0.00019 -0.00024 1.85370 A25 2.13257 -0.00299 0.00000 -0.03724 -0.03719 2.09538 A26 2.06118 0.00064 0.00000 -0.00553 -0.00563 2.05555 A27 2.07708 0.00238 0.00000 0.04279 0.04283 2.11991 A28 2.06420 -0.00089 0.00000 -0.00973 -0.00980 2.05440 A29 2.13546 -0.00270 0.00000 -0.04088 -0.04081 2.09465 A30 2.07212 0.00357 0.00000 0.04980 0.04976 2.12188 A31 1.88231 0.00083 0.00000 0.00255 0.00239 1.88469 A32 2.02682 0.00000 0.00000 -0.00492 -0.00486 2.02197 A33 1.89904 0.00021 0.00000 0.00900 0.00885 1.90789 A34 2.35733 -0.00021 0.00000 -0.00408 -0.00401 2.35332 A35 2.02660 -0.00043 0.00000 -0.00064 -0.00061 2.02599 A36 1.90190 0.00058 0.00000 0.00182 0.00174 1.90364 A37 2.35463 -0.00014 0.00000 -0.00123 -0.00120 2.35343 A38 1.71699 0.00104 0.00000 0.01353 0.01306 1.73005 A39 1.52979 0.00086 0.00000 0.03057 0.03028 1.56007 A40 1.88548 -0.00140 0.00000 -0.03705 -0.03702 1.84846 A41 2.10444 0.00046 0.00000 0.02034 0.01996 2.12440 A42 1.87643 -0.00106 0.00000 -0.01558 -0.01572 1.86071 A43 2.20895 0.00042 0.00000 -0.00717 -0.00673 2.20223 A44 1.76042 0.00039 0.00000 -0.00908 -0.00905 1.75137 A45 1.86622 0.00041 0.00000 0.02488 0.02484 1.89105 A46 1.56755 -0.00068 0.00000 0.00660 0.00670 1.57425 A47 1.86476 -0.00054 0.00000 0.00281 0.00265 1.86741 A48 2.09649 -0.00004 0.00000 -0.00563 -0.00569 2.09080 A49 2.19841 0.00058 0.00000 -0.00983 -0.00995 2.18846 D1 -2.93850 -0.00041 0.00000 -0.02505 -0.02517 -2.96367 D2 0.56030 -0.00020 0.00000 -0.02916 -0.02928 0.53102 D3 -1.15184 0.00007 0.00000 -0.02294 -0.02306 -1.17490 D4 -0.77986 -0.00017 0.00000 -0.02549 -0.02558 -0.80544 D5 2.71893 0.00004 0.00000 -0.02960 -0.02968 2.68925 D6 1.00680 0.00031 0.00000 -0.02338 -0.02347 0.98333 D7 1.23494 -0.00021 0.00000 -0.02846 -0.02850 1.20644 D8 -1.54945 0.00001 0.00000 -0.03257 -0.03261 -1.58206 D9 3.02161 0.00027 0.00000 -0.02635 -0.02639 2.99521 D10 0.01027 0.00004 0.00000 0.04014 0.03997 0.05024 D11 2.17798 0.00019 0.00000 0.04250 0.04239 2.22037 D12 -2.07800 0.00002 0.00000 0.04498 0.04493 -2.03307 D13 -2.15041 -0.00026 0.00000 0.04183 0.04173 -2.10867 D14 0.01731 -0.00012 0.00000 0.04419 0.04415 0.06146 D15 2.04451 -0.00028 0.00000 0.04667 0.04669 2.09120 D16 2.10092 0.00003 0.00000 0.04541 0.04527 2.14618 D17 -2.01456 0.00017 0.00000 0.04777 0.04769 -1.96687 D18 0.01265 0.00001 0.00000 0.05025 0.05023 0.06287 D19 -0.59275 0.00030 0.00000 0.00604 0.00601 -0.58675 D20 2.71278 0.00008 0.00000 0.00706 0.00701 2.71979 D21 2.91963 0.00074 0.00000 0.00732 0.00717 2.92681 D22 -0.05802 0.00052 0.00000 0.00834 0.00817 -0.04984 D23 1.19445 0.00068 0.00000 0.00556 0.00530 1.19974 D24 -1.78321 0.00046 0.00000 0.00658 0.00630 -1.77691 D25 -0.92274 0.00016 0.00000 0.03588 0.03601 -0.88672 D26 -3.02703 -0.00048 0.00000 0.01028 0.00997 -3.01707 D27 1.02468 -0.00097 0.00000 0.01378 0.01359 1.03827 D28 1.14182 0.00023 0.00000 0.01803 0.01822 1.16004 D29 -0.96248 -0.00040 0.00000 -0.00757 -0.00783 -0.97030 D30 3.08923 -0.00090 0.00000 -0.00407 -0.00420 3.08503 D31 -3.03414 0.00107 0.00000 0.02562 0.02577 -3.00837 D32 1.14475 0.00044 0.00000 0.00002 -0.00027 1.14447 D33 -1.08673 -0.00006 0.00000 0.00352 0.00335 -1.08337 D34 2.96488 -0.00016 0.00000 -0.02100 -0.02096 2.94392 D35 0.80214 -0.00031 0.00000 -0.02419 -0.02415 0.77799 D36 -1.20977 -0.00020 0.00000 -0.02578 -0.02578 -1.23555 D37 -0.57420 -0.00015 0.00000 -0.03216 -0.03219 -0.60639 D38 -2.73694 -0.00030 0.00000 -0.03536 -0.03538 -2.77232 D39 1.53434 -0.00019 0.00000 -0.03694 -0.03701 1.49733 D40 1.16093 -0.00011 0.00000 -0.02723 -0.02729 1.13364 D41 -1.00181 -0.00026 0.00000 -0.03042 -0.03048 -1.03229 D42 -3.01372 -0.00015 0.00000 -0.03201 -0.03211 -3.04583 D43 -2.71806 0.00031 0.00000 0.00948 0.00938 -2.70868 D44 0.59358 -0.00018 0.00000 0.00504 0.00507 0.59865 D45 0.00617 0.00043 0.00000 0.00116 0.00110 0.00728 D46 -2.96537 -0.00006 0.00000 -0.00328 -0.00320 -2.96857 D47 1.78245 -0.00058 0.00000 -0.02522 -0.02505 1.75739 D48 -1.18910 -0.00107 0.00000 -0.02966 -0.02936 -1.21846 D49 0.81859 0.00032 0.00000 0.02661 0.02669 0.84528 D50 -1.12778 0.00063 0.00000 0.01907 0.01940 -1.10838 D51 2.92498 0.00017 0.00000 0.02130 0.02132 2.94630 D52 -1.23422 -0.00001 0.00000 0.02032 0.02038 -1.21385 D53 3.10259 0.00029 0.00000 0.01278 0.01309 3.11568 D54 0.87217 -0.00016 0.00000 0.01501 0.01500 0.88717 D55 2.92603 0.00043 0.00000 0.03902 0.03892 2.96495 D56 0.97966 0.00074 0.00000 0.03148 0.03163 1.01129 D57 -1.25076 0.00028 0.00000 0.03371 0.03355 -1.21721 D58 0.00062 0.00032 0.00000 0.00949 0.00950 0.01012 D59 2.98434 -0.00006 0.00000 0.00004 -0.00029 2.98404 D60 -2.97647 0.00037 0.00000 0.01302 0.01320 -2.96327 D61 0.00725 0.00000 0.00000 0.00357 0.00341 0.01066 D62 -3.13955 -0.00002 0.00000 -0.03520 -0.03549 3.10814 D63 0.00247 -0.00014 0.00000 -0.03050 -0.03075 -0.02828 D64 -3.11882 -0.00029 0.00000 0.01842 0.01845 -3.10037 D65 0.01260 -0.00011 0.00000 0.01407 0.01402 0.02662 D66 1.93726 -0.00103 0.00000 -0.00284 -0.00311 1.93415 D67 -2.73625 0.00069 0.00000 0.04458 0.04462 -2.69163 D68 -0.01740 0.00038 0.00000 0.03648 0.03637 0.01896 D69 -1.20378 -0.00118 0.00000 0.00313 0.00290 -1.20088 D70 0.40589 0.00053 0.00000 0.05056 0.05063 0.45652 D71 3.12474 0.00023 0.00000 0.04245 0.04238 -3.11607 D72 -1.97100 -0.00007 0.00000 -0.01580 -0.01563 -1.98663 D73 -0.02352 0.00036 0.00000 0.00870 0.00877 -0.01474 D74 2.63365 0.00051 0.00000 -0.01670 -0.01668 2.61697 D75 1.15768 0.00017 0.00000 -0.02131 -0.02122 1.13646 D76 3.10517 0.00059 0.00000 0.00319 0.00318 3.10835 D77 -0.52085 0.00075 0.00000 -0.02221 -0.02227 -0.54312 D78 0.06036 -0.00022 0.00000 -0.01897 -0.01900 0.04135 D79 -1.81302 -0.00060 0.00000 -0.02019 -0.02030 -1.83332 D80 1.84947 -0.00052 0.00000 0.00528 0.00513 1.85460 D81 1.89763 -0.00007 0.00000 -0.02568 -0.02546 1.87217 D82 0.02426 -0.00045 0.00000 -0.02689 -0.02675 -0.00250 D83 -2.59644 -0.00037 0.00000 -0.00142 -0.00133 -2.59776 D84 -1.69930 -0.00042 0.00000 -0.02601 -0.02601 -1.72531 D85 2.71051 -0.00080 0.00000 -0.02722 -0.02730 2.68320 D86 0.08981 -0.00072 0.00000 -0.00175 -0.00188 0.08794 Item Value Threshold Converged? Maximum Force 0.004718 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.124872 0.001800 NO RMS Displacement 0.026713 0.001200 NO Predicted change in Energy=-7.134398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602922 -0.907249 0.174674 2 6 0 -0.158470 -0.994617 0.522012 3 6 0 -1.084946 1.538140 0.405591 4 6 0 -2.134717 0.515080 0.146308 5 1 0 -1.791516 -1.406863 -0.814929 6 1 0 -2.173329 -1.502690 0.941160 7 1 0 -2.649116 0.716276 -0.832246 8 1 0 -2.920230 0.633899 0.944697 9 1 0 -1.376146 2.582559 0.205009 10 1 0 0.301311 -1.986705 0.381552 11 6 0 -0.046763 1.266894 1.294150 12 1 0 0.476071 2.092544 1.799164 13 6 0 0.430383 -0.050517 1.359333 14 1 0 1.337653 -0.306905 1.925064 15 8 0 -0.900821 -0.003632 -2.989567 16 6 0 0.017951 -0.833496 -2.315057 17 8 0 0.067049 -1.992273 -2.695229 18 6 0 -0.853137 1.270505 -2.394917 19 8 0 -1.629845 2.099949 -2.840363 20 6 0 0.714103 -0.044015 -1.263305 21 1 0 1.708992 -0.315006 -0.906905 22 6 0 0.170184 1.264333 -1.311995 23 1 0 0.709692 2.183853 -1.069054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488193 0.000000 3 C 2.510289 2.699401 0.000000 4 C 1.518760 2.515133 1.488589 0.000000 5 H 1.124497 2.150395 3.265264 2.176150 0.000000 6 H 1.125795 2.119783 3.273844 2.169026 1.799670 7 H 2.178129 3.311267 2.157389 1.123679 2.289868 8 H 2.168727 3.233890 2.115787 1.126309 2.921469 9 H 3.497301 3.792020 1.102652 2.203031 4.138634 10 H 2.198664 1.102436 3.787719 3.499786 2.479457 11 C 2.898578 2.392302 1.393175 2.498463 3.826402 12 H 3.994990 3.400636 2.164760 3.469372 4.921512 13 C 2.504343 1.392544 2.393675 2.893280 3.391744 14 H 3.474372 2.163305 3.403231 3.987103 4.302229 15 O 3.364802 3.723483 3.733372 3.409586 2.737051 16 C 2.971772 2.847111 3.773985 3.537083 2.419361 17 O 3.493196 3.375917 4.837974 4.382799 2.707859 18 C 3.450738 3.757900 2.822802 2.944646 3.247340 19 O 4.258452 4.800713 3.338976 3.418612 4.052931 20 C 2.860343 2.202812 2.919762 3.227286 2.887304 21 H 3.534025 2.447670 3.600401 4.070921 3.667993 22 C 3.173304 2.928216 2.144860 2.828533 3.351213 23 H 4.055855 3.658943 2.410861 3.514623 4.383362 6 7 8 9 10 6 H 0.000000 7 H 2.880130 0.000000 8 H 2.263379 1.799393 0.000000 9 H 4.226899 2.485833 2.593956 0.000000 10 H 2.582881 4.181439 4.190826 4.870647 0.000000 11 C 3.509627 3.405434 2.963041 2.164362 3.397042 12 H 4.547659 4.311059 3.793762 2.492420 4.322087 13 C 3.010480 3.856722 3.444845 3.395453 2.172910 14 H 3.837312 4.954189 4.469430 4.321146 2.505626 15 O 4.395119 2.868595 4.467985 4.137588 4.091716 16 C 3.981517 3.422538 4.627327 4.468072 2.946503 17 O 4.299106 4.264328 5.391630 5.605647 3.085691 18 C 4.534636 2.444310 3.978839 2.958824 4.432939 19 O 5.251123 2.643104 4.259234 3.093794 5.550751 20 C 3.914673 3.474924 4.306184 3.663875 2.578758 21 H 4.460757 4.479087 5.075288 4.376107 2.536979 22 C 4.269096 2.911869 3.878243 2.535776 3.668043 23 H 5.093463 3.673072 4.431014 2.476474 4.434477 11 12 13 14 15 11 C 0.000000 12 H 1.100042 0.000000 13 C 1.402672 2.188207 0.000000 14 H 2.188951 2.552554 1.099512 0.000000 15 O 4.549054 5.405713 4.548323 5.408914 0.000000 16 C 4.176386 5.069359 3.779458 4.471861 1.409887 17 O 5.152696 6.087085 4.510200 5.079568 2.231166 18 C 3.776171 4.475808 4.181736 5.094117 1.406879 19 O 4.504922 5.095110 5.148445 6.108051 2.231320 20 C 2.972874 3.741693 2.637948 3.259390 2.364232 21 H 3.229509 3.826121 2.615460 2.856223 3.353440 22 C 2.615161 3.234009 2.988734 3.782900 2.359881 23 H 2.645330 2.879165 3.311720 3.944991 3.326742 16 17 18 19 20 16 C 0.000000 17 O 1.220535 0.000000 18 C 2.278595 3.403329 0.000000 19 O 3.405331 4.432470 1.220522 0.000000 20 C 1.487982 2.502957 2.337681 3.546518 0.000000 21 H 2.260828 2.950814 3.360436 4.551713 1.090990 22 C 2.330278 3.539697 1.489948 2.504849 1.417743 23 H 3.336978 4.527413 2.243781 2.935644 2.236325 21 22 23 21 H 0.000000 22 C 2.241950 0.000000 23 H 2.696143 1.093438 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 0.940860 -0.707959 1.471428 2 6 0 1.349799 -1.366981 0.201319 3 6 0 1.395076 1.329160 0.076659 4 6 0 1.002573 0.808491 1.414845 5 1 0 -0.094141 -1.039002 1.760699 6 1 0 1.627647 -1.078418 2.282908 7 1 0 0.019787 1.247906 1.736872 8 1 0 1.768817 1.176851 2.153597 9 1 0 1.266280 2.414395 -0.070037 10 1 0 1.151554 -2.450072 0.146749 11 6 0 2.308053 0.627633 -0.707731 12 1 0 2.903464 1.156701 -1.466457 13 6 0 2.288877 -0.773181 -0.638153 14 1 0 2.875322 -1.392171 -1.332315 15 8 0 -2.101365 0.030323 0.237858 16 6 0 -1.452771 -1.127046 -0.239221 17 8 0 -1.923204 -2.191094 0.129836 18 6 0 -1.403319 1.150994 -0.248079 19 8 0 -1.817003 2.240082 0.115827 20 6 0 -0.307600 -0.729164 -1.101985 21 1 0 0.073532 -1.383703 -1.887210 22 6 0 -0.275992 0.688222 -1.105354 23 1 0 0.066983 1.312003 -1.935337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186579 0.8802839 0.6765923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4807255021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002867 -0.002598 0.000669 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498185480603E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9989 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 0.000430060 -0.001221361 -0.000730211 2 6 0.001541490 -0.001410293 -0.001194623 3 6 -0.001500096 0.003350892 -0.000659639 4 6 -0.000556535 0.000623252 0.000784338 5 1 -0.000072533 -0.000312340 -0.000028933 6 1 0.000142394 -0.000076630 0.000308366 7 1 0.000421654 0.000352850 -0.000302326 8 1 -0.000160096 0.000020595 0.000056918 9 1 -0.000498935 0.000331060 -0.000428859 10 1 0.000433527 -0.000045952 0.000757793 11 6 0.002334257 -0.005828696 0.002225312 12 1 0.000842650 -0.001911815 0.000520000 13 6 -0.002617526 0.003962282 -0.000833528 14 1 -0.000108812 0.002127649 0.000216997 15 8 -0.000819300 -0.001220522 0.000756033 16 6 0.002306130 -0.000350292 0.001288986 17 8 0.000546349 -0.000499185 -0.000320934 18 6 0.000069925 -0.000179357 0.001609999 19 8 0.000612353 0.000857168 -0.000666741 20 6 -0.008540907 0.007609535 -0.000778151 21 1 -0.000214443 -0.000488475 -0.000941142 22 6 0.005599031 -0.005585874 -0.002353677 23 1 -0.000190638 -0.000104492 0.000714023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008540907 RMS 0.002146688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006497855 RMS 0.001001854 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 16 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 --- -0.06046 -0.00764 0.00439 0.00574 0.00999 Eigenvalues --- 0.01109 0.01248 0.01526 0.02188 0.02224 Eigenvalues --- 0.02445 0.02649 0.02840 0.02993 0.03324 Eigenvalues --- 0.03395 0.03644 0.03739 0.03780 0.04026 Eigenvalues --- 0.04242 0.04609 0.04905 0.05226 0.05341 Eigenvalues --- 0.05899 0.06642 0.07134 0.07342 0.08084 Eigenvalues --- 0.08256 0.09390 0.09482 0.10030 0.11448 Eigenvalues --- 0.13205 0.13878 0.15156 0.16632 0.21151 Eigenvalues --- 0.26227 0.26889 0.28928 0.29303 0.31158 Eigenvalues --- 0.31518 0.31818 0.32189 0.32268 0.32337 Eigenvalues --- 0.32385 0.33117 0.33510 0.35757 0.37368 Eigenvalues --- 0.38403 0.40439 0.40869 0.41215 0.47155 Eigenvalues --- 0.50816 1.10376 1.11488 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D84 D67 1 0.56298 0.54701 0.16146 0.15144 -0.14553 D70 D43 D20 A39 D83 1 -0.14498 -0.13496 0.12441 -0.12285 -0.12092 RFO step: Lambda0=6.640571284D-08 Lambda=-7.69687797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06564723 RMS(Int)= 0.00275995 Iteration 2 RMS(Cart)= 0.00323672 RMS(Int)= 0.00058999 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00058997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 -0.00002 0.00000 0.00983 0.00991 2.82218 R2 2.87004 0.00173 0.00000 0.01787 0.01779 2.88783 R3 2.12499 0.00018 0.00000 0.00321 0.00321 2.12820 R4 2.12744 0.00018 0.00000 -0.00163 -0.00163 2.12582 R5 2.08330 0.00013 0.00000 -0.00086 -0.00086 2.08244 R6 2.63153 0.00024 0.00000 -0.01451 -0.01410 2.61742 R7 4.16271 -0.00034 0.00000 0.01101 0.01096 4.17368 R8 2.81303 0.00033 0.00000 0.00447 0.00455 2.81757 R9 2.08371 0.00052 0.00000 -0.00137 -0.00137 2.08234 R10 2.63272 0.00229 0.00000 0.00569 0.00560 2.63831 R11 4.05320 0.00135 0.00000 0.02657 0.02643 4.07963 R12 2.12345 0.00013 0.00000 -0.00140 -0.00140 2.12205 R13 2.12842 0.00015 0.00000 0.00192 0.00192 2.13033 R14 2.07878 -0.00080 0.00000 -0.00224 -0.00224 2.07654 R15 2.65067 -0.00613 0.00000 -0.03180 -0.03153 2.61914 R16 2.07778 -0.00047 0.00000 -0.00024 -0.00024 2.07754 R17 2.66430 -0.00026 0.00000 0.00396 0.00374 2.66804 R18 2.65862 0.00090 0.00000 0.01075 0.01049 2.66911 R19 2.30648 0.00060 0.00000 0.00022 0.00022 2.30670 R20 2.81188 -0.00181 0.00000 -0.00611 -0.00599 2.80589 R21 2.30645 0.00044 0.00000 -0.00019 -0.00019 2.30626 R22 2.81559 -0.00084 0.00000 -0.00127 -0.00121 2.81438 R23 2.06167 -0.00038 0.00000 0.00238 0.00238 2.06406 R24 2.67915 -0.00650 0.00000 -0.05638 -0.05645 2.62269 R25 2.06630 -0.00002 0.00000 0.00188 0.00188 2.06818 A1 1.98144 -0.00072 0.00000 0.01231 0.00930 1.99074 A2 1.91995 0.00013 0.00000 -0.01598 -0.01447 1.90548 A3 1.87740 0.00011 0.00000 0.00768 0.00786 1.88526 A4 1.91870 0.00040 0.00000 -0.00921 -0.00867 1.91003 A5 1.90777 0.00023 0.00000 0.00601 0.00708 1.91484 A6 1.85375 -0.00011 0.00000 -0.00106 -0.00144 1.85231 A7 2.01296 0.00037 0.00000 -0.00295 -0.00129 2.01167 A8 2.10711 -0.00034 0.00000 -0.02231 -0.02346 2.08365 A9 1.74161 -0.00082 0.00000 -0.05127 -0.05193 1.68968 A10 2.10640 -0.00006 0.00000 0.02099 0.02028 2.12668 A11 1.69096 0.00056 0.00000 0.05574 0.05541 1.74638 A12 1.59805 0.00033 0.00000 0.00827 0.00781 1.60586 A13 2.01867 0.00007 0.00000 0.02446 0.02508 2.04375 A14 2.09763 -0.00101 0.00000 -0.04439 -0.04504 2.05259 A15 1.75734 -0.00077 0.00000 -0.00542 -0.00580 1.75154 A16 2.09120 0.00095 0.00000 0.02190 0.02215 2.11335 A17 1.70095 0.00053 0.00000 -0.00456 -0.00455 1.69640 A18 1.62063 0.00023 0.00000 0.00491 0.00459 1.62522 A19 1.97517 -0.00015 0.00000 0.00419 0.00142 1.97660 A20 1.92223 0.00015 0.00000 0.00597 0.00751 1.92973 A21 1.90685 0.00014 0.00000 -0.00839 -0.00833 1.89851 A22 1.92993 -0.00027 0.00000 -0.00020 0.00008 1.93001 A23 1.87115 0.00007 0.00000 -0.00982 -0.00848 1.86267 A24 1.85370 0.00008 0.00000 0.00789 0.00749 1.86119 A25 2.09538 0.00180 0.00000 0.04567 0.04611 2.14148 A26 2.05555 0.00051 0.00000 0.01709 0.01632 2.07187 A27 2.11991 -0.00238 0.00000 -0.06424 -0.06394 2.05597 A28 2.05440 0.00145 0.00000 0.03043 0.03002 2.08442 A29 2.09465 0.00144 0.00000 0.03415 0.03381 2.12845 A30 2.12188 -0.00293 0.00000 -0.07039 -0.07019 2.05170 A31 1.88469 -0.00103 0.00000 -0.00379 -0.00432 1.88038 A32 2.02197 0.00071 0.00000 0.00915 0.00908 2.03105 A33 1.90789 -0.00081 0.00000 -0.01419 -0.01422 1.89366 A34 2.35332 0.00010 0.00000 0.00493 0.00487 2.35819 A35 2.02599 0.00062 0.00000 0.00472 0.00475 2.03073 A36 1.90364 -0.00043 0.00000 -0.00721 -0.00729 1.89636 A37 2.35343 -0.00018 0.00000 0.00245 0.00249 2.35592 A38 1.73005 -0.00098 0.00000 -0.01224 -0.01248 1.71757 A39 1.56007 -0.00028 0.00000 0.02515 0.02576 1.58583 A40 1.84846 0.00132 0.00000 0.01294 0.01242 1.86088 A41 2.12440 -0.00115 0.00000 -0.02061 -0.02086 2.10353 A42 1.86071 0.00204 0.00000 0.02078 0.02085 1.88156 A43 2.20223 -0.00102 0.00000 -0.01470 -0.01491 2.18732 A44 1.75137 -0.00053 0.00000 0.02032 0.02062 1.77199 A45 1.89105 0.00016 0.00000 0.01645 0.01559 1.90664 A46 1.57425 0.00011 0.00000 -0.02803 -0.02787 1.54639 A47 1.86741 0.00025 0.00000 0.00317 0.00270 1.87011 A48 2.09080 0.00031 0.00000 -0.00325 -0.00326 2.08754 A49 2.18846 -0.00043 0.00000 -0.00285 -0.00230 2.18616 D1 -2.96367 -0.00020 0.00000 -0.12178 -0.12138 -3.08505 D2 0.53102 -0.00009 0.00000 -0.11360 -0.11289 0.41812 D3 -1.17490 0.00011 0.00000 -0.08580 -0.08577 -1.26066 D4 -0.80544 -0.00011 0.00000 -0.13714 -0.13706 -0.94250 D5 2.68925 0.00000 0.00000 -0.12896 -0.12857 2.56068 D6 0.98333 0.00021 0.00000 -0.10116 -0.10145 0.88189 D7 1.20644 -0.00011 0.00000 -0.14250 -0.14204 1.06440 D8 -1.58206 0.00000 0.00000 -0.13432 -0.13355 -1.71561 D9 2.99521 0.00020 0.00000 -0.10652 -0.10642 2.88879 D10 0.05024 0.00008 0.00000 0.13923 0.14011 0.19035 D11 2.22037 -0.00028 0.00000 0.14665 0.14710 2.36747 D12 -2.03307 -0.00001 0.00000 0.15471 0.15555 -1.87752 D13 -2.10867 0.00013 0.00000 0.15827 0.15895 -1.94972 D14 0.06146 -0.00022 0.00000 0.16569 0.16595 0.22741 D15 2.09120 0.00004 0.00000 0.17376 0.17439 2.26560 D16 2.14618 -0.00009 0.00000 0.16133 0.16159 2.30777 D17 -1.96687 -0.00044 0.00000 0.16876 0.16858 -1.79829 D18 0.06287 -0.00018 0.00000 0.17682 0.17703 0.23990 D19 -0.58675 -0.00030 0.00000 0.01282 0.01306 -0.57368 D20 2.71979 0.00024 0.00000 0.05850 0.05935 2.77914 D21 2.92681 -0.00026 0.00000 0.02689 0.02726 2.95407 D22 -0.04984 0.00027 0.00000 0.07257 0.07355 0.02371 D23 1.19974 -0.00111 0.00000 -0.04582 -0.04604 1.15370 D24 -1.77691 -0.00057 0.00000 -0.00014 0.00024 -1.77666 D25 -0.88672 -0.00117 0.00000 -0.05279 -0.05313 -0.93985 D26 -3.01707 0.00013 0.00000 -0.03536 -0.03540 -3.05246 D27 1.03827 0.00103 0.00000 -0.03129 -0.03185 1.00643 D28 1.16004 -0.00084 0.00000 -0.05309 -0.05373 1.10631 D29 -0.97030 0.00047 0.00000 -0.03566 -0.03600 -1.00630 D30 3.08503 0.00137 0.00000 -0.03160 -0.03244 3.05259 D31 -3.00837 -0.00079 0.00000 -0.02468 -0.02431 -3.03268 D32 1.14447 0.00052 0.00000 -0.00725 -0.00658 1.13789 D33 -1.08337 0.00142 0.00000 -0.00319 -0.00303 -1.08641 D34 2.94392 -0.00016 0.00000 -0.09948 -0.09880 2.84512 D35 0.77799 -0.00004 0.00000 -0.11031 -0.10984 0.66815 D36 -1.23555 -0.00003 0.00000 -0.11406 -0.11401 -1.34956 D37 -0.60639 0.00012 0.00000 -0.08849 -0.08752 -0.69391 D38 -2.77232 0.00024 0.00000 -0.09932 -0.09856 -2.87088 D39 1.49733 0.00025 0.00000 -0.10307 -0.10273 1.39460 D40 1.13364 -0.00038 0.00000 -0.09892 -0.09814 1.03551 D41 -1.03229 -0.00025 0.00000 -0.10975 -0.10918 -1.14146 D42 -3.04583 -0.00024 0.00000 -0.11350 -0.11334 3.12401 D43 -2.70868 -0.00029 0.00000 -0.01855 -0.01862 -2.72731 D44 0.59865 0.00043 0.00000 -0.00241 -0.00220 0.59645 D45 0.00728 -0.00023 0.00000 -0.00741 -0.00707 0.00020 D46 -2.96857 0.00049 0.00000 0.00873 0.00935 -2.95922 D47 1.75739 0.00068 0.00000 -0.00642 -0.00607 1.75132 D48 -1.21846 0.00139 0.00000 0.00972 0.01035 -1.20810 D49 0.84528 0.00003 0.00000 -0.00439 -0.00346 0.84182 D50 -1.10838 -0.00007 0.00000 -0.02208 -0.02115 -1.12953 D51 2.94630 0.00031 0.00000 -0.01145 -0.01079 2.93551 D52 -1.21385 0.00000 0.00000 -0.02737 -0.02700 -1.24084 D53 3.11568 -0.00010 0.00000 -0.04506 -0.04469 3.07099 D54 0.88717 0.00027 0.00000 -0.03443 -0.03433 0.85285 D55 2.96495 -0.00108 0.00000 -0.04993 -0.04974 2.91521 D56 1.01129 -0.00118 0.00000 -0.06762 -0.06743 0.94386 D57 -1.21721 -0.00081 0.00000 -0.05698 -0.05707 -1.27428 D58 0.01012 -0.00028 0.00000 0.04246 0.04231 0.05243 D59 2.98404 -0.00038 0.00000 0.00668 0.00795 2.99199 D60 -2.96327 0.00002 0.00000 0.04768 0.04732 -2.91595 D61 0.01066 -0.00008 0.00000 0.01190 0.01295 0.02361 D62 3.10814 0.00081 0.00000 -0.05275 -0.05290 3.05524 D63 -0.02828 0.00075 0.00000 -0.03621 -0.03632 -0.06460 D64 -3.10037 -0.00075 0.00000 0.04618 0.04638 -3.05399 D65 0.02662 -0.00053 0.00000 0.04365 0.04379 0.07041 D66 1.93415 0.00098 0.00000 0.02986 0.02934 1.96348 D67 -2.69163 -0.00022 0.00000 0.04772 0.04773 -2.64390 D68 0.01896 -0.00064 0.00000 0.01470 0.01491 0.03387 D69 -1.20088 0.00090 0.00000 0.05086 0.05040 -1.15049 D70 0.45652 -0.00031 0.00000 0.06872 0.06879 0.52531 D71 -3.11607 -0.00073 0.00000 0.03570 0.03597 -3.08010 D72 -1.98663 0.00006 0.00000 -0.06197 -0.06154 -2.04817 D73 -0.01474 0.00010 0.00000 -0.03459 -0.03476 -0.04950 D74 2.61697 0.00017 0.00000 -0.04025 -0.04011 2.57686 D75 1.13646 0.00036 0.00000 -0.06517 -0.06482 1.07164 D76 3.10835 0.00040 0.00000 -0.03779 -0.03804 3.07031 D77 -0.54312 0.00047 0.00000 -0.04344 -0.04338 -0.58651 D78 0.04135 -0.00028 0.00000 0.04399 0.04435 0.08570 D79 -1.83332 0.00014 0.00000 0.01253 0.01274 -1.82057 D80 1.85460 -0.00023 0.00000 0.01858 0.01870 1.87330 D81 1.87217 -0.00010 0.00000 0.04317 0.04339 1.91556 D82 -0.00250 0.00032 0.00000 0.01171 0.01178 0.00929 D83 -2.59776 -0.00005 0.00000 0.01776 0.01774 -2.58002 D84 -1.72531 -0.00053 0.00000 0.00698 0.00735 -1.71796 D85 2.68320 -0.00011 0.00000 -0.02448 -0.02426 2.65894 D86 0.08794 -0.00048 0.00000 -0.01843 -0.01830 0.06964 Item Value Threshold Converged? Maximum Force 0.006498 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.320550 0.001800 NO RMS Displacement 0.065543 0.001200 NO Predicted change in Energy=-3.173057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594193 -0.875891 0.114029 2 6 0 -0.162827 -1.003017 0.520698 3 6 0 -1.081136 1.574239 0.415554 4 6 0 -2.140948 0.548782 0.195777 5 1 0 -1.716367 -1.264516 -0.935903 6 1 0 -2.204335 -1.554782 0.771532 7 1 0 -2.743063 0.793369 -0.719988 8 1 0 -2.845515 0.617268 1.073133 9 1 0 -1.344810 2.622484 0.201294 10 1 0 0.267879 -2.011949 0.416247 11 6 0 -0.047118 1.257002 1.298370 12 1 0 0.546946 2.022613 1.816452 13 6 0 0.389680 -0.056530 1.367663 14 1 0 1.294840 -0.261034 1.957163 15 8 0 -0.860352 -0.058170 -3.016892 16 6 0 0.054460 -0.862703 -2.303299 17 8 0 0.121710 -2.034628 -2.638057 18 6 0 -0.874131 1.218007 -2.411795 19 8 0 -1.687515 2.016021 -2.848836 20 6 0 0.703426 -0.027345 -1.261337 21 1 0 1.713953 -0.256908 -0.916157 22 6 0 0.147427 1.242520 -1.328353 23 1 0 0.673420 2.175231 -1.102149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493435 0.000000 3 C 2.521365 2.737991 0.000000 4 C 1.528174 2.535077 1.490995 0.000000 5 H 1.126194 2.145590 3.207567 2.179224 0.000000 6 H 1.124935 2.129582 3.343512 2.181856 1.799362 7 H 2.191328 3.379930 2.158985 1.122938 2.309895 8 H 2.171454 3.182346 2.112164 1.127324 2.975284 9 H 3.508338 3.826664 1.101929 2.221285 4.066945 10 H 2.202107 1.101981 3.831525 3.522555 2.514796 11 C 2.888829 2.392874 1.396136 2.470104 3.759843 12 H 3.985479 3.367075 2.194130 3.467498 4.848016 13 C 2.485699 1.385081 2.393579 2.853734 3.346801 14 H 3.481623 2.176869 3.374915 3.944987 4.294668 15 O 3.318110 3.727441 3.807255 3.511347 2.553144 16 C 2.926039 2.835818 3.823667 3.613514 2.273115 17 O 3.443976 3.335104 4.878043 4.452442 2.620864 18 C 3.358971 3.746787 2.857211 2.975251 3.008411 19 O 4.141308 4.774204 3.349494 3.409994 3.797640 20 C 2.809041 2.208615 2.926038 3.247394 2.737132 21 H 3.519695 2.478616 3.597093 4.092163 3.575298 22 C 3.098608 2.925351 2.158847 2.835649 3.148487 23 H 3.991303 3.665269 2.396473 3.500088 4.191727 6 7 8 9 10 6 H 0.000000 7 H 2.833492 0.000000 8 H 2.284705 1.804658 0.000000 9 H 4.302733 2.479826 2.652001 0.000000 10 H 2.539108 4.269264 4.127651 4.911714 0.000000 11 C 3.582914 3.399536 2.879413 2.179936 3.400500 12 H 4.632404 4.332289 3.746506 2.558773 4.279736 13 C 3.054349 3.859365 3.317716 3.397939 2.178001 14 H 3.914554 4.958182 4.323825 4.285499 2.548484 15 O 4.289323 3.089578 4.596237 4.216317 4.108113 16 C 3.877592 3.616018 4.690466 4.514141 2.960109 17 O 4.155242 4.459091 5.441499 5.648123 3.057884 18 C 4.426215 2.556450 4.048699 3.003719 4.442367 19 O 5.111243 2.672275 4.321957 3.128664 5.541559 20 C 3.862732 3.583981 4.296541 3.654607 2.634889 21 H 4.459345 4.583292 5.050764 4.346910 2.635640 22 C 4.214879 2.987772 3.887902 2.543796 3.694550 23 H 5.070025 3.705125 4.420634 2.443819 4.472411 11 12 13 14 15 11 C 0.000000 12 H 1.098855 0.000000 13 C 1.385987 2.132834 0.000000 14 H 2.130562 2.407113 1.099385 0.000000 15 O 4.583940 5.447142 4.559265 5.424686 0.000000 16 C 4.180369 5.053706 3.773360 4.477955 1.411867 17 O 5.134081 6.040256 4.475542 5.063389 2.239274 18 C 3.801419 4.532650 4.184013 5.097037 1.412431 19 O 4.523972 5.172791 5.137029 6.097298 2.239356 20 C 2.960568 3.701297 2.647816 3.280720 2.351238 21 H 3.208960 3.745034 2.647581 2.903728 3.328608 22 C 2.633957 3.264653 3.002452 3.791021 2.357663 23 H 2.669234 2.925324 3.340843 3.959916 3.317646 16 17 18 19 20 16 C 0.000000 17 O 1.220654 0.000000 18 C 2.281098 3.409184 0.000000 19 O 3.408686 4.441338 1.220420 0.000000 20 C 1.484811 2.502586 2.315846 3.523081 0.000000 21 H 2.246123 2.942867 3.333240 4.524538 1.092252 22 C 2.321879 3.529261 1.489305 2.505432 1.387869 23 H 3.324893 4.515120 2.241955 2.941136 2.208525 21 22 23 21 H 0.000000 22 C 2.207304 0.000000 23 H 2.651905 1.094435 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 0.853282 -0.656443 1.463643 2 6 0 1.291602 -1.406108 0.248643 3 6 0 1.462050 1.316721 0.016818 4 6 0 1.084928 0.851885 1.382385 5 1 0 -0.239066 -0.858391 1.648863 6 1 0 1.403606 -1.077655 2.349760 7 1 0 0.184352 1.409900 1.754639 8 1 0 1.939085 1.125143 2.065469 9 1 0 1.365037 2.394490 -0.191151 10 1 0 1.082872 -2.488046 0.262897 11 6 0 2.336348 0.516102 -0.720615 12 1 0 2.962292 0.912127 -1.532305 13 6 0 2.263971 -0.860081 -0.572821 14 1 0 2.856144 -1.477547 -1.263265 15 8 0 -2.130513 0.070798 0.207482 16 6 0 -1.486300 -1.104850 -0.235472 17 8 0 -1.955639 -2.161069 0.157106 18 6 0 -1.378647 1.173627 -0.254501 19 8 0 -1.745684 2.275161 0.121440 20 6 0 -0.330305 -0.717798 -1.083133 21 1 0 0.020128 -1.378914 -1.878832 22 6 0 -0.265024 0.668370 -1.104553 23 1 0 0.088814 1.271234 -1.946657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243946 0.8820346 0.6744176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7264569568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.011691 0.000822 0.014482 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473786443071E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9990 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 -0.000584161 0.001877661 -0.003038755 2 6 -0.008901084 -0.001000259 0.000713064 3 6 0.002239936 -0.002882883 0.006803400 4 6 0.001190613 -0.002809486 0.001007945 5 1 -0.002931926 -0.000906022 0.002002414 6 1 0.000019454 0.001370468 0.000682882 7 1 0.001268328 -0.000899223 -0.000537048 8 1 -0.000370659 -0.000080906 -0.000869878 9 1 -0.000444819 -0.001060263 0.000234583 10 1 0.001748930 0.001520792 -0.000915368 11 6 -0.007239705 0.016049435 -0.003199471 12 1 -0.002558014 0.004265218 -0.000607142 13 6 0.010969311 -0.011579205 0.001877848 14 1 0.001017419 -0.004582802 0.000591053 15 8 -0.002123515 0.000390606 0.001363636 16 6 -0.001337654 -0.001256712 -0.002467191 17 8 0.000965932 0.001561026 -0.001447379 18 6 -0.003714188 -0.001662497 -0.001159555 19 8 0.001831235 -0.000784392 -0.000940725 20 6 0.012801090 -0.016528973 0.001647043 21 1 -0.000319961 -0.002372235 0.001973207 22 6 -0.002415078 0.020408035 -0.004987858 23 1 -0.001111483 0.000962614 0.001273296 ------------------------------------------------------------------- Cartesian Forces: Max 0.020408035 RMS 0.005051894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018467319 RMS 0.002605395 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 --- -0.06050 -0.00190 0.00439 0.00673 0.01002 Eigenvalues --- 0.01105 0.01268 0.01552 0.02177 0.02229 Eigenvalues --- 0.02452 0.02651 0.02879 0.03133 0.03319 Eigenvalues --- 0.03396 0.03660 0.03739 0.03784 0.04048 Eigenvalues --- 0.04255 0.04627 0.04925 0.05252 0.05341 Eigenvalues --- 0.05911 0.06651 0.07134 0.07341 0.08087 Eigenvalues --- 0.08587 0.09385 0.09510 0.10044 0.11451 Eigenvalues --- 0.13208 0.13954 0.15165 0.16582 0.21211 Eigenvalues --- 0.26217 0.26961 0.28880 0.29287 0.31271 Eigenvalues --- 0.31583 0.31839 0.32194 0.32265 0.32337 Eigenvalues --- 0.32605 0.33249 0.33532 0.35970 0.37326 Eigenvalues --- 0.38425 0.40439 0.40870 0.41405 0.47160 Eigenvalues --- 0.51348 1.10375 1.11492 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D84 D67 1 -0.56299 -0.54677 -0.15805 -0.14998 0.14080 D70 D43 D20 A39 D83 1 0.13815 0.13471 -0.13011 0.12261 0.11870 RFO step: Lambda0=1.937776265D-04 Lambda=-5.30488258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08472737 RMS(Int)= 0.00367104 Iteration 2 RMS(Cart)= 0.00455119 RMS(Int)= 0.00084486 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00084482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82218 0.00144 0.00000 -0.01624 -0.01628 2.80591 R2 2.88783 -0.00307 0.00000 -0.02134 -0.02120 2.86663 R3 2.12820 -0.00124 0.00000 -0.00355 -0.00355 2.12465 R4 2.12582 -0.00044 0.00000 -0.00025 -0.00025 2.12557 R5 2.08244 -0.00062 0.00000 -0.00081 -0.00081 2.08163 R6 2.61742 0.00345 0.00000 0.02254 0.02249 2.63991 R7 4.17368 0.00201 0.00000 -0.07797 -0.07750 4.09618 R8 2.81757 0.00087 0.00000 0.00725 0.00708 2.82465 R9 2.08234 -0.00095 0.00000 0.00021 0.00021 2.08255 R10 2.63831 -0.00456 0.00000 -0.00360 -0.00320 2.63511 R11 4.07963 0.00297 0.00000 0.02647 0.02578 4.10541 R12 2.12205 -0.00044 0.00000 -0.00370 -0.00370 2.11835 R13 2.13033 -0.00045 0.00000 0.00136 0.00136 2.13170 R14 2.07654 0.00130 0.00000 -0.00020 -0.00020 2.07634 R15 2.61914 0.01839 0.00000 0.05797 0.05837 2.67751 R16 2.07754 0.00201 0.00000 0.00497 0.00497 2.08250 R17 2.66804 0.00090 0.00000 -0.00631 -0.00615 2.66190 R18 2.66911 -0.00039 0.00000 -0.00835 -0.00754 2.66157 R19 2.30670 -0.00105 0.00000 -0.00054 -0.00054 2.30616 R20 2.80589 0.00284 0.00000 -0.00680 -0.00751 2.79838 R21 2.30626 -0.00140 0.00000 -0.00024 -0.00024 2.30602 R22 2.81438 0.00267 0.00000 0.00876 0.00914 2.82352 R23 2.06406 0.00083 0.00000 0.00166 0.00166 2.06572 R24 2.62269 0.01847 0.00000 0.08903 0.08808 2.71077 R25 2.06818 0.00055 0.00000 -0.00443 -0.00443 2.06375 A1 1.99074 0.00029 0.00000 -0.02749 -0.02967 1.96107 A2 1.90548 0.00130 0.00000 0.02348 0.02341 1.92889 A3 1.88526 0.00015 0.00000 0.02068 0.02202 1.90729 A4 1.91003 -0.00062 0.00000 -0.00038 0.00045 1.91048 A5 1.91484 -0.00072 0.00000 0.00598 0.00692 1.92176 A6 1.85231 -0.00044 0.00000 -0.02184 -0.02241 1.82990 A7 2.01167 0.00055 0.00000 0.01639 0.01743 2.02910 A8 2.08365 0.00082 0.00000 0.04723 0.04676 2.13040 A9 1.68968 0.00242 0.00000 0.03735 0.03680 1.72648 A10 2.12668 -0.00130 0.00000 -0.06143 -0.06187 2.06481 A11 1.74638 -0.00166 0.00000 -0.02658 -0.02734 1.71904 A12 1.60586 -0.00084 0.00000 -0.01390 -0.01572 1.59015 A13 2.04375 -0.00020 0.00000 -0.03213 -0.03108 2.01266 A14 2.05259 0.00119 0.00000 -0.00036 -0.00194 2.05066 A15 1.75154 0.00082 0.00000 0.05036 0.04892 1.80046 A16 2.11335 -0.00111 0.00000 0.01912 0.01901 2.13236 A17 1.69640 -0.00084 0.00000 -0.01810 -0.01694 1.67946 A18 1.62522 0.00032 0.00000 0.00363 0.00434 1.62956 A19 1.97660 0.00312 0.00000 -0.00229 -0.00577 1.97082 A20 1.92973 -0.00190 0.00000 0.00722 0.00744 1.93717 A21 1.89851 -0.00058 0.00000 -0.01154 -0.00997 1.88854 A22 1.93001 -0.00028 0.00000 0.00950 0.01133 1.94134 A23 1.86267 -0.00112 0.00000 -0.01684 -0.01676 1.84591 A24 1.86119 0.00065 0.00000 0.01361 0.01321 1.87440 A25 2.14148 -0.00421 0.00000 -0.03504 -0.03499 2.10650 A26 2.07187 -0.00151 0.00000 -0.03083 -0.03090 2.04097 A27 2.05597 0.00585 0.00000 0.06792 0.06801 2.12398 A28 2.08442 -0.00339 0.00000 -0.02847 -0.02918 2.05524 A29 2.12845 -0.00249 0.00000 -0.04120 -0.04145 2.08701 A30 2.05170 0.00614 0.00000 0.07747 0.07773 2.12942 A31 1.88038 0.00301 0.00000 0.00879 0.00740 1.88778 A32 2.03105 -0.00134 0.00000 -0.00833 -0.00715 2.02390 A33 1.89366 0.00117 0.00000 0.00482 0.00243 1.89609 A34 2.35819 0.00016 0.00000 0.00357 0.00477 2.36295 A35 2.03073 -0.00140 0.00000 -0.01464 -0.01446 2.01627 A36 1.89636 0.00141 0.00000 0.02376 0.02287 1.91922 A37 2.35592 0.00000 0.00000 -0.00849 -0.00833 2.34759 A38 1.71757 0.00240 0.00000 0.02031 0.02192 1.73949 A39 1.58583 -0.00033 0.00000 0.02517 0.02529 1.61112 A40 1.86088 -0.00160 0.00000 -0.00557 -0.00667 1.85421 A41 2.10353 0.00028 0.00000 -0.02159 -0.02150 2.08204 A42 1.88156 -0.00296 0.00000 0.00566 0.00379 1.88535 A43 2.18732 0.00259 0.00000 -0.00507 -0.00432 2.18300 A44 1.77199 0.00245 0.00000 0.02741 0.02713 1.79911 A45 1.90664 -0.00186 0.00000 -0.03496 -0.03609 1.87055 A46 1.54639 -0.00074 0.00000 0.01332 0.01369 1.56008 A47 1.87011 -0.00263 0.00000 -0.03877 -0.03930 1.83081 A48 2.08754 0.00039 0.00000 0.03166 0.03136 2.11890 A49 2.18616 0.00257 0.00000 0.00773 0.00850 2.19466 D1 -3.08505 0.00029 0.00000 -0.08427 -0.08353 3.11460 D2 0.41812 0.00038 0.00000 -0.07694 -0.07675 0.34137 D3 -1.26066 -0.00020 0.00000 -0.09099 -0.09049 -1.35115 D4 -0.94250 0.00067 0.00000 -0.08631 -0.08648 -1.02898 D5 2.56068 0.00076 0.00000 -0.07898 -0.07970 2.48097 D6 0.88189 0.00018 0.00000 -0.09303 -0.09344 0.78845 D7 1.06440 0.00091 0.00000 -0.08878 -0.08835 0.97605 D8 -1.71561 0.00100 0.00000 -0.08146 -0.08157 -1.79718 D9 2.88879 0.00042 0.00000 -0.09550 -0.09530 2.79348 D10 0.19035 -0.00023 0.00000 0.13255 0.13124 0.32159 D11 2.36747 0.00026 0.00000 0.14906 0.14775 2.51523 D12 -1.87752 -0.00038 0.00000 0.16283 0.16205 -1.71547 D13 -1.94972 -0.00166 0.00000 0.12163 0.12135 -1.82837 D14 0.22741 -0.00117 0.00000 0.13814 0.13786 0.36527 D15 2.26560 -0.00180 0.00000 0.15191 0.15216 2.41776 D16 2.30777 -0.00037 0.00000 0.14476 0.14417 2.45194 D17 -1.79829 0.00013 0.00000 0.16127 0.16068 -1.63761 D18 0.23990 -0.00051 0.00000 0.17504 0.17498 0.41489 D19 -0.57368 0.00119 0.00000 0.00650 0.00677 -0.56692 D20 2.77914 -0.00103 0.00000 -0.04651 -0.04530 2.73384 D21 2.95407 0.00085 0.00000 -0.00428 -0.00385 2.95023 D22 0.02371 -0.00137 0.00000 -0.05729 -0.05591 -0.03220 D23 1.15370 0.00360 0.00000 0.04750 0.04656 1.20026 D24 -1.77666 0.00138 0.00000 -0.00551 -0.00550 -1.78217 D25 -0.93985 0.00067 0.00000 -0.05393 -0.05350 -0.99335 D26 -3.05246 0.00019 0.00000 -0.03873 -0.03942 -3.09188 D27 1.00643 -0.00207 0.00000 -0.04167 -0.04297 0.96345 D28 1.10631 0.00149 0.00000 -0.03313 -0.03248 1.07383 D29 -1.00630 0.00102 0.00000 -0.01792 -0.01840 -1.02471 D30 3.05259 -0.00124 0.00000 -0.02086 -0.02196 3.03063 D31 -3.03268 -0.00029 0.00000 -0.10366 -0.10248 -3.13516 D32 1.13789 -0.00077 0.00000 -0.08845 -0.08840 1.04949 D33 -1.08641 -0.00303 0.00000 -0.09139 -0.09196 -1.17836 D34 2.84512 -0.00014 0.00000 -0.10125 -0.10269 2.74243 D35 0.66815 0.00024 0.00000 -0.11654 -0.11711 0.55104 D36 -1.34956 0.00025 0.00000 -0.12810 -0.12905 -1.47861 D37 -0.69391 -0.00072 0.00000 -0.13112 -0.13207 -0.82598 D38 -2.87088 -0.00034 0.00000 -0.14640 -0.14649 -3.01737 D39 1.39460 -0.00034 0.00000 -0.15796 -0.15843 1.23617 D40 1.03551 0.00043 0.00000 -0.09886 -0.09986 0.93564 D41 -1.14146 0.00081 0.00000 -0.11414 -0.11428 -1.25575 D42 3.12401 0.00082 0.00000 -0.12571 -0.12623 2.99779 D43 -2.72731 0.00062 0.00000 0.06444 0.06402 -2.66329 D44 0.59645 -0.00084 0.00000 0.04405 0.04317 0.63962 D45 0.00020 0.00026 0.00000 0.02088 0.02015 0.02035 D46 -2.95922 -0.00120 0.00000 0.00050 -0.00070 -2.95992 D47 1.75132 -0.00071 0.00000 0.00496 0.00596 1.75728 D48 -1.20810 -0.00217 0.00000 -0.01543 -0.01489 -1.22299 D49 0.84182 -0.00056 0.00000 -0.06687 -0.06711 0.77471 D50 -1.12953 0.00193 0.00000 -0.02323 -0.02208 -1.15161 D51 2.93551 -0.00010 0.00000 -0.02903 -0.02847 2.90704 D52 -1.24084 -0.00031 0.00000 -0.04064 -0.04144 -1.28229 D53 3.07099 0.00218 0.00000 0.00300 0.00359 3.07458 D54 0.85285 0.00014 0.00000 -0.00281 -0.00280 0.85004 D55 2.91521 0.00088 0.00000 -0.05818 -0.05914 2.85608 D56 0.94386 0.00337 0.00000 -0.01454 -0.01410 0.92976 D57 -1.27428 0.00133 0.00000 -0.02035 -0.02049 -1.29478 D58 0.05243 -0.00073 0.00000 0.00256 0.00266 0.05509 D59 2.99199 0.00041 0.00000 0.03965 0.04142 3.03341 D60 -2.91595 -0.00110 0.00000 -0.00660 -0.00750 -2.92345 D61 0.02361 0.00004 0.00000 0.03049 0.03125 0.05487 D62 3.05524 -0.00009 0.00000 0.09527 0.09498 -3.13297 D63 -0.06460 0.00019 0.00000 0.09289 0.09298 0.02838 D64 -3.05399 0.00000 0.00000 -0.06735 -0.06609 -3.12008 D65 0.07041 0.00037 0.00000 -0.03694 -0.03577 0.03465 D66 1.96348 -0.00241 0.00000 -0.11294 -0.11392 1.84956 D67 -2.64390 -0.00128 0.00000 -0.07544 -0.07600 -2.71990 D68 0.03387 -0.00080 0.00000 -0.11656 -0.11663 -0.08276 D69 -1.15049 -0.00203 0.00000 -0.11575 -0.11626 -1.26674 D70 0.52531 -0.00089 0.00000 -0.07824 -0.07833 0.44698 D71 -3.08010 -0.00041 0.00000 -0.11936 -0.11897 3.08412 D72 -2.04817 0.00130 0.00000 0.00620 0.00801 -2.04016 D73 -0.04950 -0.00066 0.00000 -0.03484 -0.03491 -0.08441 D74 2.57686 0.00063 0.00000 -0.03367 -0.03396 2.54290 D75 1.07164 0.00175 0.00000 0.04475 0.04641 1.11805 D76 3.07031 -0.00021 0.00000 0.00371 0.00349 3.07380 D77 -0.58651 0.00108 0.00000 0.00488 0.00444 -0.58207 D78 0.08570 0.00072 0.00000 0.06442 0.06408 0.14978 D79 -1.82057 -0.00002 0.00000 0.06707 0.06605 -1.75453 D80 1.87330 -0.00044 0.00000 0.05807 0.05745 1.93075 D81 1.91556 0.00158 0.00000 0.08714 0.08741 2.00297 D82 0.00929 0.00085 0.00000 0.08979 0.08938 0.09866 D83 -2.58002 0.00042 0.00000 0.08079 0.08078 -2.49924 D84 -1.71796 0.00120 0.00000 0.03819 0.03825 -1.67972 D85 2.65894 0.00046 0.00000 0.04084 0.04022 2.69916 D86 0.06964 0.00004 0.00000 0.03185 0.03162 0.10125 Item Value Threshold Converged? Maximum Force 0.018467 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.410510 0.001800 NO RMS Displacement 0.084651 0.001200 NO Predicted change in Energy=-3.610393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643081 -0.830855 0.074556 2 6 0 -0.223273 -0.976065 0.484135 3 6 0 -1.070333 1.587157 0.430445 4 6 0 -2.163666 0.578117 0.286537 5 1 0 -1.773621 -1.120131 -1.004037 6 1 0 -2.272146 -1.565939 0.648240 7 1 0 -2.879440 0.868238 -0.525925 8 1 0 -2.731975 0.601015 1.260697 9 1 0 -1.353567 2.625769 0.194749 10 1 0 0.212961 -1.982381 0.381930 11 6 0 -0.022893 1.281977 1.298893 12 1 0 0.545699 2.080978 1.794426 13 6 0 0.395041 -0.070890 1.350105 14 1 0 1.277259 -0.388153 1.929299 15 8 0 -0.820244 -0.149046 -3.000646 16 6 0 0.160577 -0.888600 -2.311265 17 8 0 0.338943 -2.031668 -2.699701 18 6 0 -0.881748 1.137255 -2.430250 19 8 0 -1.712164 1.888395 -2.915345 20 6 0 0.718388 -0.043212 -1.230964 21 1 0 1.721321 -0.254071 -0.850699 22 6 0 0.138150 1.263650 -1.345682 23 1 0 0.651245 2.208525 -1.154352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484822 0.000000 3 C 2.510275 2.700093 0.000000 4 C 1.516954 2.493923 1.494740 0.000000 5 H 1.124314 2.153831 3.143527 2.168355 0.000000 6 H 1.124804 2.138402 3.381391 2.177056 1.782496 7 H 2.185425 3.387757 2.168953 1.120981 2.324874 8 H 2.154733 3.063301 2.103057 1.128045 3.001634 9 H 3.470809 3.786095 1.102038 2.203988 3.955413 10 H 2.205761 1.101553 3.793521 3.494797 2.571165 11 C 2.930541 2.408886 1.394442 2.470464 3.760140 12 H 4.028335 3.413750 2.171604 3.445719 4.843319 13 C 2.521609 1.396981 2.396292 2.845939 3.368380 14 H 3.487756 2.164656 3.414616 3.933486 4.295127 15 O 3.255578 3.630982 3.853483 3.624793 2.416274 16 C 2.991430 2.822986 3.893775 3.781790 2.345969 17 O 3.614813 3.401059 4.987963 4.689526 2.858165 18 C 3.275231 3.659693 2.901992 3.055631 2.815194 19 O 4.042103 4.688111 3.420088 3.488944 3.564842 20 C 2.810925 2.167603 2.935627 3.315885 2.724217 21 H 3.536662 2.466679 3.581172 4.132671 3.603914 22 C 3.094642 2.914649 2.172491 2.903868 3.074736 23 H 4.001497 3.686602 2.421056 3.557824 4.120985 6 7 8 9 10 6 H 0.000000 7 H 2.769962 0.000000 8 H 2.298312 1.812504 0.000000 9 H 4.315073 2.436508 2.671307 0.000000 10 H 2.533792 4.302694 4.014825 4.870739 0.000000 11 C 3.686884 3.414821 2.793617 2.189887 3.398894 12 H 4.749105 4.311188 3.635699 2.542238 4.314713 13 C 3.137144 3.888917 3.199638 3.415325 2.150422 14 H 3.953045 4.988466 4.183234 4.360463 2.463461 15 O 4.174922 3.376300 4.730365 4.265510 3.983773 16 C 3.890449 3.938987 4.831637 4.574223 2.907301 17 O 4.271229 4.846932 5.660946 5.738828 3.084600 18 C 4.326380 2.773013 4.163410 3.054325 4.340378 19 O 4.994511 2.848259 4.487392 3.216363 5.437006 20 C 3.846218 3.777855 4.304463 3.667303 2.572404 21 H 4.462689 4.746795 5.002101 4.340666 2.604147 22 C 4.218035 3.151857 3.933181 2.540377 3.677901 23 H 5.103149 3.828449 4.456761 2.452230 4.485081 11 12 13 14 15 11 C 0.000000 12 H 1.098750 0.000000 13 C 1.416877 2.202420 0.000000 14 H 2.208425 2.578756 1.102012 0.000000 15 O 4.601047 5.461824 4.517970 5.362932 0.000000 16 C 4.216432 5.081673 3.758889 4.413593 1.408614 17 O 5.205758 6.095390 4.499858 5.000922 2.231265 18 C 3.829502 4.558081 4.169039 5.098416 1.408441 19 O 4.580521 5.226564 5.145208 6.131059 2.225750 20 C 2.950559 3.700674 2.601390 3.227782 2.347416 21 H 3.165829 3.719036 2.576065 2.818431 3.330594 22 C 2.649537 3.270229 3.018982 3.840771 2.377632 23 H 2.707649 2.953421 3.396126 4.079649 3.336499 16 17 18 19 20 16 C 0.000000 17 O 1.220370 0.000000 18 C 2.281378 3.406576 0.000000 19 O 3.403493 4.429495 1.220294 0.000000 20 C 1.480839 2.501025 2.322117 3.532113 0.000000 21 H 2.229754 2.913697 3.347647 4.543318 1.093133 22 C 2.359032 3.568306 1.494140 2.505555 1.434477 23 H 3.342362 4.523812 2.263979 2.964672 2.254040 21 22 23 21 H 0.000000 22 C 2.248314 0.000000 23 H 2.702157 1.092091 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 0.810065 -0.536420 1.519529 2 6 0 1.156110 -1.412414 0.371669 3 6 0 1.595457 1.208698 -0.105034 4 6 0 1.289977 0.889112 1.322830 5 1 0 -0.300488 -0.536983 1.694897 6 1 0 1.250692 -0.966376 2.460895 7 1 0 0.560308 1.621807 1.755655 8 1 0 2.263126 1.013358 1.879634 9 1 0 1.562036 2.278872 -0.365991 10 1 0 0.860345 -2.469909 0.459116 11 6 0 2.370456 0.294441 -0.817760 12 1 0 2.993420 0.624180 -1.660637 13 6 0 2.161648 -1.078953 -0.538964 14 1 0 2.653652 -1.874590 -1.121481 15 8 0 -2.102179 0.185787 0.256184 16 6 0 -1.582139 -1.039510 -0.204685 17 8 0 -2.179087 -2.041792 0.153625 18 6 0 -1.302369 1.223980 -0.259728 19 8 0 -1.622676 2.351969 0.078148 20 6 0 -0.375832 -0.765430 -1.018679 21 1 0 -0.062086 -1.493078 -1.771692 22 6 0 -0.234565 0.657101 -1.137738 23 1 0 0.117677 1.191384 -2.022683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255694 0.8634376 0.6673017 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4252637042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998999 0.026309 -0.006702 0.035546 Ang= 5.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.455829043445E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9990 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 -0.002300881 0.000037660 -0.002293992 2 6 0.008039042 -0.000283308 -0.000285863 3 6 -0.002865192 -0.001094230 -0.005271289 4 6 0.000507976 0.002401182 0.002452267 5 1 -0.000008147 -0.001142475 -0.000542844 6 1 0.000763665 0.001146139 0.002532559 7 1 0.001611997 -0.000398762 -0.001177677 8 1 -0.002279154 0.000805255 -0.001322197 9 1 0.001689647 0.000227368 0.001659254 10 1 -0.000710634 -0.001973447 -0.001784938 11 6 0.008861493 -0.020473791 0.000378255 12 1 0.000942190 -0.002328725 0.000481781 13 6 -0.008630704 0.020092207 0.000299431 14 1 -0.001664362 0.003890653 -0.000890831 15 8 -0.000594500 0.000436818 -0.000644999 16 6 -0.005294797 0.001278515 0.001656462 17 8 0.001272494 -0.000195921 -0.000097995 18 6 0.002910958 0.005297111 0.001107844 19 8 -0.001213648 0.001372021 0.000135921 20 6 0.001151085 0.017720787 0.002610240 21 1 -0.000243591 0.000840812 0.000813312 22 6 -0.000438921 -0.026866291 -0.000081138 23 1 -0.001506018 -0.000789578 0.000266438 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866291 RMS 0.005755350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022688943 RMS 0.002709024 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 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 --- -0.06138 -0.00298 0.00447 0.00617 0.01010 Eigenvalues --- 0.01107 0.01269 0.01557 0.02191 0.02294 Eigenvalues --- 0.02451 0.02660 0.02948 0.03307 0.03375 Eigenvalues --- 0.03500 0.03712 0.03750 0.03803 0.04069 Eigenvalues --- 0.04292 0.04628 0.04919 0.05258 0.05423 Eigenvalues --- 0.05991 0.06659 0.07138 0.07352 0.08125 Eigenvalues --- 0.08734 0.09419 0.09610 0.10120 0.11447 Eigenvalues --- 0.13158 0.14014 0.15156 0.16516 0.21211 Eigenvalues --- 0.26252 0.27097 0.28772 0.29307 0.31299 Eigenvalues --- 0.31599 0.31854 0.32202 0.32269 0.32336 Eigenvalues --- 0.32740 0.33299 0.33577 0.36289 0.37287 Eigenvalues --- 0.38633 0.40422 0.40878 0.41510 0.47163 Eigenvalues --- 0.51959 1.10376 1.11495 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D84 D43 1 -0.56142 -0.54877 -0.15121 -0.14064 0.13864 D67 D20 D70 A39 D83 1 0.13246 -0.13199 0.12795 0.12724 0.12337 RFO step: Lambda0=2.075783353D-04 Lambda=-5.52961047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08011890 RMS(Int)= 0.00355924 Iteration 2 RMS(Cart)= 0.00433077 RMS(Int)= 0.00071838 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00071833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80591 0.00197 0.00000 0.00767 0.00780 2.81370 R2 2.86663 -0.00049 0.00000 0.00636 0.00664 2.87326 R3 2.12465 0.00082 0.00000 0.00019 0.00019 2.12484 R4 2.12557 0.00012 0.00000 0.00118 0.00118 2.12676 R5 2.08163 0.00169 0.00000 0.00109 0.00109 2.08273 R6 2.63991 0.00029 0.00000 -0.00500 -0.00498 2.63494 R7 4.09618 -0.00243 0.00000 0.02202 0.02209 4.11827 R8 2.82465 -0.00256 0.00000 -0.00651 -0.00648 2.81816 R9 2.08255 -0.00057 0.00000 -0.00005 -0.00005 2.08250 R10 2.63511 0.00236 0.00000 0.00013 0.00019 2.63530 R11 4.10541 -0.00378 0.00000 -0.01556 -0.01583 4.08958 R12 2.11835 -0.00028 0.00000 0.00302 0.00302 2.12136 R13 2.13170 0.00002 0.00000 -0.00189 -0.00189 2.12980 R14 2.07634 -0.00099 0.00000 0.00110 0.00110 2.07743 R15 2.67751 -0.02269 0.00000 -0.02780 -0.02771 2.64980 R16 2.08250 -0.00292 0.00000 -0.00315 -0.00315 2.07935 R17 2.66190 0.00080 0.00000 0.00214 0.00220 2.66410 R18 2.66157 -0.00090 0.00000 0.00158 0.00168 2.66325 R19 2.30616 0.00040 0.00000 0.00021 0.00021 2.30637 R20 2.79838 0.00101 0.00000 0.00873 0.00867 2.80704 R21 2.30602 0.00162 0.00000 0.00028 0.00028 2.30630 R22 2.82352 -0.00304 0.00000 -0.00688 -0.00687 2.81665 R23 2.06572 -0.00010 0.00000 -0.00118 -0.00118 2.06454 R24 2.71077 -0.01774 0.00000 -0.03407 -0.03449 2.67628 R25 2.06375 -0.00134 0.00000 0.00132 0.00132 2.06507 A1 1.96107 -0.00102 0.00000 0.02052 0.01701 1.97807 A2 1.92889 -0.00048 0.00000 -0.00733 -0.00664 1.92225 A3 1.90729 0.00035 0.00000 -0.02059 -0.01921 1.88808 A4 1.91048 0.00098 0.00000 0.00278 0.00378 1.91426 A5 1.92176 -0.00018 0.00000 -0.01132 -0.01008 1.91168 A6 1.82990 0.00044 0.00000 0.01521 0.01463 1.84452 A7 2.02910 -0.00092 0.00000 -0.00894 -0.00803 2.02107 A8 2.13040 -0.00115 0.00000 -0.02262 -0.02351 2.10690 A9 1.72648 -0.00080 0.00000 0.00210 0.00128 1.72776 A10 2.06481 0.00219 0.00000 0.02967 0.02974 2.09456 A11 1.71904 0.00097 0.00000 -0.00727 -0.00706 1.71198 A12 1.59015 -0.00037 0.00000 0.01074 0.01103 1.60117 A13 2.01266 0.00021 0.00000 0.00821 0.00923 2.02189 A14 2.05066 0.00045 0.00000 0.02059 0.01933 2.06999 A15 1.80046 0.00064 0.00000 -0.02979 -0.03082 1.76964 A16 2.13236 -0.00058 0.00000 -0.01895 -0.01895 2.11341 A17 1.67946 0.00022 0.00000 0.01147 0.01191 1.69137 A18 1.62956 -0.00104 0.00000 -0.00641 -0.00554 1.62403 A19 1.97082 -0.00290 0.00000 0.01132 0.00728 1.97810 A20 1.93717 0.00071 0.00000 -0.01136 -0.01048 1.92669 A21 1.88854 0.00103 0.00000 0.00823 0.00944 1.89798 A22 1.94134 0.00103 0.00000 -0.01101 -0.00939 1.93195 A23 1.84591 0.00092 0.00000 0.01352 0.01415 1.86006 A24 1.87440 -0.00068 0.00000 -0.00988 -0.01039 1.86401 A25 2.10650 0.00137 0.00000 0.00429 0.00461 2.11111 A26 2.04097 0.00234 0.00000 0.01481 0.01409 2.05507 A27 2.12398 -0.00376 0.00000 -0.02053 -0.02013 2.10384 A28 2.05524 0.00212 0.00000 0.00856 0.00781 2.06305 A29 2.08701 0.00210 0.00000 0.01510 0.01541 2.10241 A30 2.12942 -0.00437 0.00000 -0.02582 -0.02545 2.10397 A31 1.88778 -0.00326 0.00000 -0.00260 -0.00296 1.88481 A32 2.02390 0.00079 0.00000 0.00156 0.00174 2.02564 A33 1.89609 0.00036 0.00000 0.00471 0.00429 1.90039 A34 2.36295 -0.00114 0.00000 -0.00605 -0.00586 2.35709 A35 2.01627 0.00176 0.00000 0.00714 0.00724 2.02351 A36 1.91922 -0.00184 0.00000 -0.01089 -0.01117 1.90805 A37 2.34759 0.00009 0.00000 0.00394 0.00404 2.35162 A38 1.73949 -0.00086 0.00000 -0.00579 -0.00473 1.73477 A39 1.61112 -0.00033 0.00000 -0.02944 -0.02893 1.58220 A40 1.85421 0.00075 0.00000 0.00820 0.00679 1.86100 A41 2.08204 0.00184 0.00000 0.01681 0.01650 2.09853 A42 1.88535 -0.00098 0.00000 -0.00983 -0.01053 1.87482 A43 2.18300 -0.00055 0.00000 0.00928 0.00988 2.19288 A44 1.79911 -0.00260 0.00000 -0.02927 -0.02888 1.77023 A45 1.87055 0.00141 0.00000 0.01389 0.01280 1.88335 A46 1.56008 -0.00013 0.00000 -0.00201 -0.00159 1.55849 A47 1.83081 0.00584 0.00000 0.02512 0.02488 1.85569 A48 2.11890 -0.00258 0.00000 -0.01606 -0.01647 2.10243 A49 2.19466 -0.00290 0.00000 -0.00182 -0.00127 2.19339 D1 3.11460 0.00028 0.00000 0.10751 0.10793 -3.06065 D2 0.34137 -0.00054 0.00000 0.10672 0.10670 0.44807 D3 -1.35115 0.00069 0.00000 0.09774 0.09825 -1.25290 D4 -1.02898 0.00048 0.00000 0.12029 0.12007 -0.90891 D5 2.48097 -0.00035 0.00000 0.11949 0.11883 2.59981 D6 0.78845 0.00089 0.00000 0.11052 0.11039 0.89884 D7 0.97605 0.00094 0.00000 0.12269 0.12309 1.09914 D8 -1.79718 0.00012 0.00000 0.12190 0.12185 -1.67532 D9 2.79348 0.00136 0.00000 0.11292 0.11341 2.90690 D10 0.32159 -0.00073 0.00000 -0.15330 -0.15383 0.16776 D11 2.51523 -0.00104 0.00000 -0.16826 -0.16902 2.34621 D12 -1.71547 -0.00084 0.00000 -0.18178 -0.18195 -1.89741 D13 -1.82837 -0.00012 0.00000 -0.16010 -0.16000 -1.98836 D14 0.36527 -0.00043 0.00000 -0.17505 -0.17519 0.19008 D15 2.41776 -0.00023 0.00000 -0.18857 -0.18811 2.22964 D16 2.45194 -0.00111 0.00000 -0.17365 -0.17406 2.27789 D17 -1.63761 -0.00141 0.00000 -0.18861 -0.18925 -1.82686 D18 0.41489 -0.00121 0.00000 -0.20213 -0.20218 0.21271 D19 -0.56692 -0.00059 0.00000 -0.01348 -0.01284 -0.57976 D20 2.73384 0.00081 0.00000 0.00377 0.00440 2.73824 D21 2.95023 -0.00079 0.00000 -0.00625 -0.00595 2.94428 D22 -0.03220 0.00061 0.00000 0.01100 0.01129 -0.02091 D23 1.20026 -0.00195 0.00000 -0.00734 -0.00790 1.19237 D24 -1.78217 -0.00055 0.00000 0.00991 0.00935 -1.77282 D25 -0.99335 0.00157 0.00000 0.06001 0.05937 -0.93398 D26 -3.09188 -0.00012 0.00000 0.05012 0.04919 -3.04269 D27 0.96345 0.00041 0.00000 0.04961 0.04816 1.01161 D28 1.07383 0.00066 0.00000 0.04933 0.04951 1.12334 D29 -1.02471 -0.00103 0.00000 0.03944 0.03933 -0.98537 D30 3.03063 -0.00051 0.00000 0.03893 0.03830 3.06893 D31 -3.13516 0.00292 0.00000 0.08068 0.08097 -3.05420 D32 1.04949 0.00123 0.00000 0.07079 0.07079 1.12028 D33 -1.17836 0.00175 0.00000 0.07028 0.06976 -1.10860 D34 2.74243 0.00076 0.00000 0.10853 0.10782 2.85025 D35 0.55104 0.00125 0.00000 0.12368 0.12361 0.67465 D36 -1.47861 0.00101 0.00000 0.13324 0.13268 -1.34593 D37 -0.82598 0.00079 0.00000 0.12618 0.12595 -0.70003 D38 -3.01737 0.00127 0.00000 0.14132 0.14174 -2.87563 D39 1.23617 0.00104 0.00000 0.15088 0.15081 1.38698 D40 0.93564 0.00008 0.00000 0.10847 0.10767 1.04332 D41 -1.25575 0.00057 0.00000 0.12362 0.12346 -1.13229 D42 2.99779 0.00033 0.00000 0.13318 0.13253 3.13032 D43 -2.66329 0.00038 0.00000 -0.03339 -0.03403 -2.69731 D44 0.63962 0.00109 0.00000 -0.02170 -0.02256 0.61706 D45 0.02035 0.00064 0.00000 -0.00647 -0.00692 0.01343 D46 -2.95992 0.00135 0.00000 0.00521 0.00455 -2.95537 D47 1.75728 0.00013 0.00000 -0.00008 0.00060 1.75788 D48 -1.22299 0.00085 0.00000 0.01161 0.01207 -1.21093 D49 0.77471 0.00258 0.00000 0.04952 0.05008 0.82479 D50 -1.15161 -0.00332 0.00000 0.02883 0.03019 -1.12141 D51 2.90704 -0.00047 0.00000 0.02845 0.02926 2.93629 D52 -1.28229 0.00213 0.00000 0.04451 0.04429 -1.23800 D53 3.07458 -0.00377 0.00000 0.02382 0.02440 3.09898 D54 0.85004 -0.00092 0.00000 0.02344 0.02346 0.87351 D55 2.85608 0.00286 0.00000 0.06322 0.06284 2.91892 D56 0.92976 -0.00304 0.00000 0.04253 0.04295 0.97271 D57 -1.29478 -0.00019 0.00000 0.04214 0.04201 -1.25276 D58 0.05509 0.00067 0.00000 -0.02386 -0.02388 0.03121 D59 3.03341 -0.00012 0.00000 -0.03749 -0.03718 2.99623 D60 -2.92345 0.00087 0.00000 -0.01455 -0.01490 -2.93835 D61 0.05487 0.00008 0.00000 -0.02819 -0.02820 0.02667 D62 -3.13297 0.00063 0.00000 -0.01821 -0.01886 3.13136 D63 0.02838 -0.00019 0.00000 -0.02750 -0.02791 0.00047 D64 -3.12008 -0.00053 0.00000 0.00139 0.00243 -3.11765 D65 0.03465 -0.00084 0.00000 -0.01029 -0.00947 0.02517 D66 1.84956 0.00097 0.00000 0.05940 0.05812 1.90768 D67 -2.71990 0.00054 0.00000 0.02565 0.02523 -2.69467 D68 -0.08276 0.00081 0.00000 0.05580 0.05578 -0.02698 D69 -1.26674 -0.00012 0.00000 0.04732 0.04644 -1.22030 D70 0.44698 -0.00055 0.00000 0.01358 0.01356 0.46053 D71 3.08412 -0.00029 0.00000 0.04372 0.04411 3.12822 D72 -2.04016 -0.00176 0.00000 0.02952 0.03116 -2.00901 D73 -0.08441 0.00088 0.00000 0.04259 0.04258 -0.04184 D74 2.54290 0.00088 0.00000 0.05590 0.05599 2.59889 D75 1.11805 -0.00216 0.00000 0.01475 0.01609 1.13414 D76 3.07380 0.00048 0.00000 0.02782 0.02751 3.10131 D77 -0.58207 0.00049 0.00000 0.04113 0.04092 -0.54114 D78 0.14978 0.00014 0.00000 -0.06772 -0.06797 0.08181 D79 -1.75453 0.00005 0.00000 -0.05097 -0.05132 -1.80584 D80 1.93075 -0.00026 0.00000 -0.06008 -0.06039 1.87036 D81 2.00297 -0.00090 0.00000 -0.07466 -0.07464 1.92833 D82 0.09866 -0.00099 0.00000 -0.05792 -0.05798 0.04068 D83 -2.49924 -0.00130 0.00000 -0.06703 -0.06706 -2.56630 D84 -1.67972 0.00024 0.00000 -0.04010 -0.04009 -1.71981 D85 2.69916 0.00015 0.00000 -0.02335 -0.02343 2.67572 D86 0.10125 -0.00016 0.00000 -0.03246 -0.03251 0.06875 Item Value Threshold Converged? Maximum Force 0.022689 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.347188 0.001800 NO RMS Displacement 0.079940 0.001200 NO Predicted change in Energy=-4.057058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614066 -0.877134 0.128541 2 6 0 -0.177712 -0.988856 0.504528 3 6 0 -1.081875 1.565188 0.418549 4 6 0 -2.148029 0.544393 0.205725 5 1 0 -1.776444 -1.286966 -0.905859 6 1 0 -2.209477 -1.540533 0.815550 7 1 0 -2.751329 0.785845 -0.709649 8 1 0 -2.847202 0.621371 1.086326 9 1 0 -1.364148 2.607606 0.199187 10 1 0 0.272644 -1.987854 0.386730 11 6 0 -0.042393 1.270964 1.300396 12 1 0 0.512633 2.072757 1.807941 13 6 0 0.410067 -0.055039 1.356999 14 1 0 1.312500 -0.314033 1.930841 15 8 0 -0.873951 -0.066734 -2.994225 16 6 0 0.069756 -0.861752 -2.312436 17 8 0 0.173702 -2.016385 -2.694001 18 6 0 -0.863325 1.216821 -2.412344 19 8 0 -1.652804 2.021497 -2.879991 20 6 0 0.707802 -0.044611 -1.248640 21 1 0 1.710062 -0.292307 -0.891294 22 6 0 0.158534 1.258346 -1.328053 23 1 0 0.686487 2.187481 -1.099671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488947 0.000000 3 C 2.516401 2.710728 0.000000 4 C 1.520465 2.514416 1.491308 0.000000 5 H 1.124416 2.152674 3.220445 2.174298 0.000000 6 H 1.125431 2.128181 3.327853 2.173150 1.793060 7 H 2.182070 3.353699 2.160390 1.122577 2.299009 8 H 2.164139 3.171356 2.110237 1.127044 2.959236 9 H 3.494405 3.799395 1.102013 2.207116 4.069251 10 H 2.204549 1.102132 3.802611 3.507805 2.522061 11 C 2.908217 2.399688 1.394541 2.481917 3.797038 12 H 4.005632 3.398372 2.174969 3.461518 4.887977 13 C 2.506405 1.394348 2.394100 2.868554 3.379201 14 H 3.482838 2.170365 3.398754 3.960831 4.305234 15 O 3.310013 3.684607 3.788592 3.498061 2.581614 16 C 2.965444 2.830667 3.830740 3.638261 2.359601 17 O 3.529978 3.377853 4.908371 4.511810 2.744553 18 C 3.377034 3.720647 2.860608 2.992809 3.061410 19 O 4.177897 4.763726 3.378542 3.456693 3.854660 20 C 2.825030 2.179295 2.928125 3.258507 2.798647 21 H 3.525892 2.448915 3.600123 4.097363 3.625642 22 C 3.134335 2.919132 2.164113 2.860496 3.225058 23 H 4.024042 3.661886 2.412331 3.526794 4.263258 6 7 8 9 10 6 H 0.000000 7 H 2.834055 0.000000 8 H 2.270207 1.806037 0.000000 9 H 4.278030 2.463548 2.632793 0.000000 10 H 2.558302 4.247336 4.126855 4.881856 0.000000 11 C 3.582714 3.407925 2.886997 2.178603 3.399107 12 H 4.631478 4.318315 3.730381 2.529122 4.308828 13 C 3.059717 3.869437 3.337753 3.402652 2.167045 14 H 3.892621 4.969570 4.346413 4.324239 2.503449 15 O 4.297685 3.077454 4.584551 4.194075 4.054164 16 C 3.929369 3.638959 4.718038 4.516722 2.931683 17 O 4.268832 4.510649 5.511306 5.667170 3.082451 18 C 4.453586 2.578657 4.065836 3.000867 4.403997 19 O 5.162844 2.728365 4.372483 3.147727 5.518488 20 C 3.874168 3.598021 4.305073 3.663800 2.576818 21 H 4.453557 4.593410 5.051183 4.364563 2.564058 22 C 4.246909 3.012140 3.907610 2.543919 3.673053 23 H 5.094386 3.732999 4.440523 2.463461 4.451301 11 12 13 14 15 11 C 0.000000 12 H 1.099331 0.000000 13 C 1.402214 2.177471 0.000000 14 H 2.178396 2.520250 1.100345 0.000000 15 O 4.574351 5.436987 4.536738 5.394256 0.000000 16 C 4.196856 5.077892 3.772446 4.455312 1.409778 17 O 5.177698 6.091259 4.507033 5.058065 2.233574 18 C 3.802801 4.520696 4.176973 5.093229 1.409330 19 O 4.542285 5.164150 5.149710 6.114886 2.231674 20 C 2.964980 3.723442 2.622614 3.247667 2.355738 21 H 3.212229 3.783283 2.607893 2.850083 3.339211 22 C 2.636148 3.259311 2.999626 3.797948 2.366007 23 H 2.670504 2.915063 3.337743 3.979129 3.332535 16 17 18 19 20 16 C 0.000000 17 O 1.220481 0.000000 18 C 2.280590 3.407107 0.000000 19 O 3.406238 4.435674 1.220440 0.000000 20 C 1.485424 2.502444 2.326770 3.535897 0.000000 21 H 2.243772 2.929607 3.348639 4.540647 1.092508 22 C 2.339168 3.548226 1.490506 2.504367 1.416227 23 H 3.339008 4.525188 2.251047 2.944380 2.237159 21 22 23 21 H 0.000000 22 C 2.236632 0.000000 23 H 2.690813 1.092788 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 0.875470 -0.653009 1.486538 2 6 0 1.264196 -1.400576 0.258939 3 6 0 1.485690 1.289379 0.007675 4 6 0 1.122094 0.843788 1.383629 5 1 0 -0.205928 -0.842784 1.729181 6 1 0 1.459618 -1.071927 2.352490 7 1 0 0.232531 1.413773 1.763068 8 1 0 1.990455 1.114405 2.049169 9 1 0 1.395187 2.370296 -0.186897 10 1 0 1.029431 -2.477413 0.258580 11 6 0 2.344429 0.491192 -0.747447 12 1 0 2.961618 0.924138 -1.547549 13 6 0 2.240943 -0.899483 -0.600757 14 1 0 2.795878 -1.575159 -1.268790 15 8 0 -2.102220 0.097261 0.250964 16 6 0 -1.507737 -1.089832 -0.223248 17 8 0 -2.031174 -2.132218 0.135943 18 6 0 -1.361301 1.185880 -0.251189 19 8 0 -1.738970 2.293630 0.094832 20 6 0 -0.335263 -0.737564 -1.064495 21 1 0 0.008527 -1.422122 -1.843445 22 6 0 -0.259367 0.675707 -1.115521 23 1 0 0.096674 1.264523 -1.964471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208315 0.8740502 0.6720045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0349253910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999299 -0.023960 0.003880 -0.028504 Ang= -4.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494604661224E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9990 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 -0.000204568 -0.000284309 -0.000995033 2 6 0.001397526 0.000496243 -0.000131926 3 6 -0.000815751 -0.000577310 -0.001183806 4 6 0.000287421 0.000834443 0.001043284 5 1 -0.000220726 -0.000748516 -0.000022799 6 1 0.000413164 0.000625964 0.001014988 7 1 0.001082348 -0.000013021 -0.000742216 8 1 -0.000894128 0.000365893 -0.000729611 9 1 0.000348963 0.000063750 0.000629810 10 1 0.000021276 -0.000315974 -0.000509043 11 6 0.002779743 -0.005393873 -0.000104712 12 1 -0.000154386 -0.000481748 0.000235942 13 6 -0.002020043 0.005042195 -0.000159715 14 1 -0.000636403 0.000669305 -0.000134841 15 8 -0.000584148 0.000056435 0.000543361 16 6 -0.001831639 0.000630307 0.000780240 17 8 0.000650436 0.000110199 -0.000297340 18 6 0.000391623 0.001136033 0.000508184 19 8 -0.000066693 0.000417610 -0.000140984 20 6 0.000740672 0.004776748 0.000858827 21 1 -0.000115558 -0.000046627 0.000226485 22 6 0.000081323 -0.007296009 -0.001111188 23 1 -0.000650452 -0.000067738 0.000422094 ------------------------------------------------------------------- Cartesian Forces: Max 0.007296009 RMS 0.001560788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005672730 RMS 0.000736826 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 24 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 --- -0.06262 -0.00223 0.00239 0.00450 0.01008 Eigenvalues --- 0.01085 0.01253 0.01532 0.02190 0.02286 Eigenvalues --- 0.02449 0.02653 0.02944 0.03315 0.03361 Eigenvalues --- 0.03520 0.03697 0.03758 0.03800 0.04052 Eigenvalues --- 0.04276 0.04626 0.04921 0.05246 0.05421 Eigenvalues --- 0.06031 0.06646 0.07136 0.07353 0.08095 Eigenvalues --- 0.08716 0.09427 0.09610 0.10164 0.11454 Eigenvalues --- 0.13208 0.14170 0.15163 0.16665 0.21250 Eigenvalues --- 0.26256 0.27205 0.28892 0.29326 0.31318 Eigenvalues --- 0.31617 0.31868 0.32207 0.32269 0.32337 Eigenvalues --- 0.32828 0.33378 0.33731 0.36537 0.37407 Eigenvalues --- 0.38870 0.40440 0.40886 0.41730 0.47161 Eigenvalues --- 0.52624 1.10377 1.11496 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D43 D84 1 0.55694 0.55209 0.14613 -0.14261 0.14199 D20 A39 D83 D67 D44 1 0.13590 -0.12240 -0.12156 -0.11937 -0.11864 RFO step: Lambda0=1.952520961D-05 Lambda=-2.66784558D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04840064 RMS(Int)= 0.01441648 Iteration 2 RMS(Cart)= 0.01160653 RMS(Int)= 0.00123308 Iteration 3 RMS(Cart)= 0.00038726 RMS(Int)= 0.00117105 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00117105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81370 0.00005 0.00000 0.00085 0.00045 2.81415 R2 2.87326 -0.00010 0.00000 0.01195 0.01106 2.88432 R3 2.12484 0.00033 0.00000 -0.00040 -0.00040 2.12444 R4 2.12676 0.00003 0.00000 0.00100 0.00100 2.12776 R5 2.08273 0.00035 0.00000 0.00475 0.00475 2.08747 R6 2.63494 -0.00012 0.00000 -0.00037 0.00023 2.63516 R7 4.11827 -0.00082 0.00000 0.05710 0.05711 4.17538 R8 2.81816 -0.00122 0.00000 -0.00629 -0.00662 2.81155 R9 2.08250 -0.00015 0.00000 -0.00097 -0.00097 2.08153 R10 2.63530 0.00061 0.00000 0.00759 0.00797 2.64327 R11 4.08958 -0.00129 0.00000 0.00669 0.00658 4.09616 R12 2.12136 0.00002 0.00000 -0.00090 -0.00090 2.12046 R13 2.12980 0.00001 0.00000 -0.00064 -0.00064 2.12917 R14 2.07743 -0.00032 0.00000 0.00210 0.00210 2.07954 R15 2.64980 -0.00567 0.00000 -0.03504 -0.03399 2.61581 R16 2.07935 -0.00075 0.00000 -0.00195 -0.00195 2.07740 R17 2.66410 0.00011 0.00000 0.00210 0.00201 2.66610 R18 2.66325 -0.00050 0.00000 -0.00198 -0.00209 2.66115 R19 2.30637 0.00004 0.00000 0.00005 0.00005 2.30643 R20 2.80704 0.00005 0.00000 0.02026 0.02054 2.82759 R21 2.30630 0.00037 0.00000 0.00133 0.00133 2.30763 R22 2.81665 -0.00080 0.00000 -0.01153 -0.01169 2.80496 R23 2.06454 -0.00002 0.00000 -0.00419 -0.00419 2.06035 R24 2.67628 -0.00493 0.00000 -0.05292 -0.05295 2.62333 R25 2.06507 -0.00028 0.00000 0.00076 0.00076 2.06583 A1 1.97807 -0.00036 0.00000 -0.00559 -0.00545 1.97262 A2 1.92225 -0.00017 0.00000 0.00289 0.00280 1.92505 A3 1.88808 0.00010 0.00000 -0.00891 -0.00911 1.87897 A4 1.91426 0.00045 0.00000 0.01459 0.01433 1.92859 A5 1.91168 -0.00010 0.00000 -0.01250 -0.01246 1.89922 A6 1.84452 0.00011 0.00000 0.01010 0.01020 1.85473 A7 2.02107 -0.00029 0.00000 0.01086 0.01046 2.03153 A8 2.10690 -0.00008 0.00000 0.00183 0.00180 2.10870 A9 1.72776 -0.00055 0.00000 0.01243 0.01268 1.74045 A10 2.09456 0.00042 0.00000 -0.00998 -0.00959 2.08496 A11 1.71198 0.00030 0.00000 -0.02913 -0.02886 1.68312 A12 1.60117 0.00015 0.00000 0.00820 0.00764 1.60881 A13 2.02189 0.00000 0.00000 0.01497 0.01417 2.03607 A14 2.06999 0.00022 0.00000 0.01245 0.01275 2.08274 A15 1.76964 -0.00031 0.00000 -0.01883 -0.01834 1.75130 A16 2.11341 -0.00016 0.00000 -0.02170 -0.02125 2.09216 A17 1.69137 0.00012 0.00000 -0.01502 -0.01445 1.67692 A18 1.62403 0.00004 0.00000 0.01803 0.01707 1.64110 A19 1.97810 -0.00064 0.00000 -0.01176 -0.01167 1.96643 A20 1.92669 0.00023 0.00000 0.00167 0.00132 1.92801 A21 1.89798 0.00028 0.00000 0.00188 0.00223 1.90022 A22 1.93195 0.00000 0.00000 0.00535 0.00536 1.93731 A23 1.86006 0.00025 0.00000 0.00656 0.00649 1.86655 A24 1.86401 -0.00009 0.00000 -0.00315 -0.00317 1.86085 A25 2.11111 0.00011 0.00000 0.01605 0.01593 2.12704 A26 2.05507 0.00054 0.00000 -0.00427 -0.00474 2.05033 A27 2.10384 -0.00065 0.00000 -0.00586 -0.00595 2.09789 A28 2.06305 0.00043 0.00000 0.00058 0.00028 2.06334 A29 2.10241 0.00036 0.00000 0.02821 0.02806 2.13048 A30 2.10397 -0.00080 0.00000 -0.02230 -0.02264 2.08134 A31 1.88481 -0.00082 0.00000 -0.00989 -0.01746 1.86735 A32 2.02564 0.00020 0.00000 0.00589 0.00688 2.03252 A33 1.90039 0.00012 0.00000 0.01628 0.00987 1.91025 A34 2.35709 -0.00032 0.00000 -0.02109 -0.01986 2.33723 A35 2.02351 0.00051 0.00000 0.01561 0.01812 2.04163 A36 1.90805 -0.00061 0.00000 -0.01651 -0.02158 1.88647 A37 2.35162 0.00010 0.00000 0.00087 0.00333 2.35495 A38 1.73477 -0.00042 0.00000 -0.01075 -0.01085 1.72392 A39 1.58220 0.00005 0.00000 -0.02122 -0.02028 1.56191 A40 1.86100 0.00018 0.00000 -0.03255 -0.03326 1.82774 A41 2.09853 0.00059 0.00000 0.01974 0.02003 2.11856 A42 1.87482 -0.00036 0.00000 -0.03462 -0.03712 1.83770 A43 2.19288 -0.00012 0.00000 0.04925 0.04904 2.24192 A44 1.77023 -0.00106 0.00000 -0.03856 -0.03820 1.73203 A45 1.88335 0.00042 0.00000 0.02861 0.02894 1.91229 A46 1.55849 -0.00002 0.00000 -0.04338 -0.04430 1.51418 A47 1.85569 0.00167 0.00000 0.04705 0.04554 1.90123 A48 2.10243 -0.00063 0.00000 -0.02983 -0.03079 2.07163 A49 2.19339 -0.00081 0.00000 0.00912 0.00964 2.20303 D1 -3.06065 0.00014 0.00000 0.03313 0.03345 -3.02721 D2 0.44807 -0.00008 0.00000 0.02732 0.02755 0.47561 D3 -1.25290 0.00011 0.00000 0.00945 0.01009 -1.24281 D4 -0.90891 0.00034 0.00000 0.05034 0.05036 -0.85855 D5 2.59981 0.00012 0.00000 0.04454 0.04447 2.64427 D6 0.89884 0.00031 0.00000 0.02667 0.02701 0.92585 D7 1.09914 0.00044 0.00000 0.05895 0.05890 1.15804 D8 -1.67532 0.00022 0.00000 0.05314 0.05301 -1.62232 D9 2.90690 0.00040 0.00000 0.03527 0.03555 2.94245 D10 0.16776 -0.00024 0.00000 -0.02472 -0.02478 0.14298 D11 2.34621 -0.00053 0.00000 -0.02518 -0.02542 2.32079 D12 -1.89741 -0.00034 0.00000 -0.02693 -0.02718 -1.92460 D13 -1.98836 -0.00010 0.00000 -0.03550 -0.03538 -2.02374 D14 0.19008 -0.00039 0.00000 -0.03596 -0.03602 0.15406 D15 2.22964 -0.00020 0.00000 -0.03772 -0.03778 2.19187 D16 2.27789 -0.00043 0.00000 -0.04881 -0.04858 2.22930 D17 -1.82686 -0.00072 0.00000 -0.04927 -0.04923 -1.87608 D18 0.21271 -0.00053 0.00000 -0.05102 -0.05099 0.16172 D19 -0.57976 -0.00003 0.00000 -0.01731 -0.01720 -0.59696 D20 2.73824 0.00015 0.00000 -0.05619 -0.05664 2.68160 D21 2.94428 -0.00010 0.00000 -0.02782 -0.02753 2.91674 D22 -0.02091 0.00008 0.00000 -0.06669 -0.06697 -0.08788 D23 1.19237 -0.00059 0.00000 0.00256 0.00270 1.19507 D24 -1.77282 -0.00041 0.00000 -0.03631 -0.03674 -1.80956 D25 -0.93398 0.00078 0.00000 0.02433 0.02584 -0.90814 D26 -3.04269 0.00022 0.00000 0.00963 0.01034 -3.03235 D27 1.01161 0.00028 0.00000 -0.02699 -0.02694 0.98467 D28 1.12334 0.00042 0.00000 0.03127 0.03231 1.15565 D29 -0.98537 -0.00014 0.00000 0.01658 0.01681 -0.96857 D30 3.06893 -0.00008 0.00000 -0.02005 -0.02047 3.04846 D31 -3.05420 0.00090 0.00000 0.01914 0.02056 -3.03364 D32 1.12028 0.00034 0.00000 0.00444 0.00506 1.12534 D33 -1.10860 0.00041 0.00000 -0.03218 -0.03222 -1.14083 D34 2.85025 0.00027 0.00000 -0.00083 -0.00141 2.84884 D35 0.67465 0.00045 0.00000 0.00166 0.00148 0.67613 D36 -1.34593 0.00041 0.00000 -0.00104 -0.00123 -1.34716 D37 -0.70003 0.00037 0.00000 0.00811 0.00805 -0.69198 D38 -2.87563 0.00054 0.00000 0.01060 0.01094 -2.86469 D39 1.38698 0.00051 0.00000 0.00790 0.00823 1.39521 D40 1.04332 0.00030 0.00000 0.02200 0.02101 1.06433 D41 -1.13229 0.00047 0.00000 0.02448 0.02390 -1.10838 D42 3.13032 0.00043 0.00000 0.02178 0.02119 -3.13167 D43 -2.69731 0.00009 0.00000 0.04606 0.04616 -2.65116 D44 0.61706 0.00018 0.00000 0.00822 0.00820 0.62526 D45 0.01343 0.00024 0.00000 0.06490 0.06482 0.07825 D46 -2.95537 0.00032 0.00000 0.02706 0.02686 -2.92851 D47 1.75788 0.00038 0.00000 0.05494 0.05479 1.81268 D48 -1.21093 0.00047 0.00000 0.01710 0.01684 -1.19409 D49 0.82479 0.00051 0.00000 -0.01031 -0.01246 0.81233 D50 -1.12141 -0.00104 0.00000 -0.05573 -0.05586 -1.17727 D51 2.93629 -0.00026 0.00000 -0.05494 -0.05475 2.88154 D52 -1.23800 0.00054 0.00000 -0.01699 -0.01895 -1.25695 D53 3.09898 -0.00100 0.00000 -0.06241 -0.06235 3.03663 D54 0.87351 -0.00022 0.00000 -0.06162 -0.06124 0.81226 D55 2.91892 0.00069 0.00000 0.00398 0.00178 2.92069 D56 0.97271 -0.00086 0.00000 -0.04144 -0.04162 0.93109 D57 -1.25276 -0.00008 0.00000 -0.04065 -0.04052 -1.29328 D58 0.03121 0.00006 0.00000 0.00094 0.00082 0.03203 D59 2.99623 0.00000 0.00000 0.04516 0.04438 3.04061 D60 -2.93835 0.00007 0.00000 -0.03901 -0.03874 -2.97710 D61 0.02667 0.00001 0.00000 0.00521 0.00482 0.03148 D62 3.13136 0.00034 0.00000 0.28489 0.28708 -2.86475 D63 0.00047 0.00016 0.00000 0.20177 0.20269 0.20316 D64 -3.11765 -0.00023 0.00000 -0.20872 -0.20628 2.95926 D65 0.02517 -0.00033 0.00000 -0.19590 -0.19288 -0.16770 D66 1.90768 -0.00005 0.00000 -0.18152 -0.18196 1.72572 D67 -2.69467 -0.00012 0.00000 -0.20851 -0.20829 -2.90296 D68 -0.02698 0.00003 0.00000 -0.13152 -0.13200 -0.15898 D69 -1.22030 -0.00029 0.00000 -0.28755 -0.28720 -1.50750 D70 0.46053 -0.00035 0.00000 -0.31454 -0.31352 0.14701 D71 3.12822 -0.00021 0.00000 -0.23754 -0.23723 2.89099 D72 -2.00901 -0.00032 0.00000 0.07945 0.08056 -1.92845 D73 -0.04184 0.00029 0.00000 0.11139 0.11156 0.06973 D74 2.59889 0.00052 0.00000 0.16259 0.16136 2.76026 D75 1.13414 -0.00045 0.00000 0.09567 0.09742 1.23156 D76 3.10131 0.00016 0.00000 0.12761 0.12842 -3.05345 D77 -0.54114 0.00039 0.00000 0.17881 0.17822 -0.36292 D78 0.08181 0.00007 0.00000 0.04011 0.03966 0.12148 D79 -1.80584 0.00036 0.00000 0.05130 0.04970 -1.75614 D80 1.87036 -0.00002 0.00000 0.01018 0.00892 1.87928 D81 1.92833 -0.00048 0.00000 0.00087 0.00150 1.92983 D82 0.04068 -0.00019 0.00000 0.01206 0.01154 0.05222 D83 -2.56630 -0.00056 0.00000 -0.02906 -0.02925 -2.59554 D84 -1.71981 -0.00008 0.00000 0.07095 0.07227 -1.64754 D85 2.67572 0.00021 0.00000 0.08215 0.08231 2.75803 D86 0.06875 -0.00017 0.00000 0.04102 0.04152 0.11027 Item Value Threshold Converged? Maximum Force 0.005673 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.310107 0.001800 NO RMS Displacement 0.054863 0.001200 NO Predicted change in Energy=-2.120046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619711 -0.870843 0.131523 2 6 0 -0.183095 -0.979929 0.508230 3 6 0 -1.062982 1.559422 0.409775 4 6 0 -2.143445 0.561848 0.183916 5 1 0 -1.790725 -1.315553 -0.886722 6 1 0 -2.210977 -1.500319 0.853984 7 1 0 -2.724146 0.801573 -0.745830 8 1 0 -2.862576 0.655733 1.046183 9 1 0 -1.303663 2.609329 0.179403 10 1 0 0.283660 -1.973142 0.382108 11 6 0 -0.032174 1.261730 1.307180 12 1 0 0.507844 2.049464 1.853835 13 6 0 0.402663 -0.051033 1.367637 14 1 0 1.273452 -0.300327 1.990589 15 8 0 -1.022342 -0.131961 -2.855611 16 6 0 0.067405 -0.857161 -2.329297 17 8 0 0.313229 -1.929345 -2.858102 18 6 0 -0.907428 1.187849 -2.378134 19 8 0 -1.645196 2.023512 -2.876695 20 6 0 0.740366 -0.044953 -1.268004 21 1 0 1.725256 -0.314424 -0.885756 22 6 0 0.159450 1.213417 -1.346475 23 1 0 0.646567 2.165178 -1.118588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489185 0.000000 3 C 2.508697 2.689275 0.000000 4 C 1.526318 2.515001 1.487806 0.000000 5 H 1.124205 2.154765 3.236665 2.189821 0.000000 6 H 1.125960 2.121946 3.298065 2.169352 1.800224 7 H 2.187807 3.347141 2.160838 1.122100 2.318049 8 H 2.170657 3.185028 2.111920 1.126707 2.961580 9 H 3.494822 3.774464 1.101500 2.213014 4.096164 10 H 2.213747 1.104644 3.780637 3.515152 2.519013 11 C 2.906941 2.384562 1.398756 2.491790 3.814197 12 H 4.002629 3.386041 2.189279 3.468568 4.910949 13 C 2.508000 1.394469 2.378903 2.873932 3.390000 14 H 3.485973 2.186499 3.378841 3.960126 4.324210 15 O 3.134607 3.569147 3.677659 3.313151 2.422359 16 C 2.983653 2.851208 3.823632 3.635614 2.396621 17 O 3.714100 3.532693 4.974382 4.636288 2.947830 18 C 3.323242 3.681715 2.816860 2.912682 3.044922 19 O 4.174604 4.755641 3.369753 3.428126 3.889798 20 C 2.865437 2.209517 2.939562 3.285216 2.857660 21 H 3.540235 2.455178 3.600552 4.108394 3.655733 22 C 3.113524 2.892756 2.167596 2.840768 3.226491 23 H 3.989513 3.636836 2.371791 3.471505 4.255543 6 7 8 9 10 6 H 0.000000 7 H 2.849816 0.000000 8 H 2.260549 1.803258 0.000000 9 H 4.262333 2.478267 2.645383 0.000000 10 H 2.582526 4.244783 4.153406 4.853836 0.000000 11 C 3.547039 3.416621 2.906290 2.169006 3.379335 12 H 4.581774 4.331425 3.735574 2.529571 4.289243 13 C 3.032390 3.869188 3.356283 3.376533 2.163316 14 H 3.856566 4.968195 4.348871 4.288125 2.522937 15 O 4.128722 2.866845 4.385307 4.099406 3.946949 16 C 3.967109 3.612689 4.718845 4.493324 2.940050 17 O 4.509463 4.598397 5.657898 5.695643 3.240641 18 C 4.401372 2.472669 3.978907 2.952729 4.362281 19 O 5.162892 2.682882 4.329180 3.130425 5.505772 20 C 3.915526 3.604457 4.339079 3.649419 2.578635 21 H 4.463964 4.589358 5.071666 4.342494 2.537129 22 C 4.222002 2.974141 3.894671 2.533294 3.627338 23 H 5.049007 3.655143 4.390756 2.384418 4.416954 11 12 13 14 15 11 C 0.000000 12 H 1.100444 0.000000 13 C 1.384227 2.158597 0.000000 14 H 2.147494 2.475152 1.099314 0.000000 15 O 4.500181 5.411005 4.457916 5.365135 0.000000 16 C 4.209938 5.112832 3.798627 4.519517 1.410840 17 O 5.258502 6.170183 4.625249 5.204377 2.239273 18 C 3.788544 4.544771 4.157159 5.104572 1.408222 19 O 4.548291 5.197515 5.148963 6.132633 2.243760 20 C 2.989282 3.766501 2.657195 3.311771 2.373859 21 H 3.222079 3.817778 2.626102 2.911647 3.385693 22 C 2.661003 3.326010 3.004063 3.829938 2.341829 23 H 2.676053 2.977908 3.339520 4.017298 3.328567 16 17 18 19 20 16 C 0.000000 17 O 1.220509 0.000000 18 C 2.265999 3.381904 0.000000 19 O 3.395721 4.411446 1.221146 0.000000 20 C 1.496296 2.502357 2.338251 3.543634 0.000000 21 H 2.264253 2.914093 3.378616 4.559576 1.090292 22 C 2.293840 3.490790 1.484319 2.500914 1.388206 23 H 3.306929 4.461182 2.226326 2.891917 2.217162 21 22 23 21 H 0.000000 22 C 2.235690 0.000000 23 H 2.714076 1.093191 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 0.865719 -0.595891 1.519005 2 6 0 1.235910 -1.408594 0.327307 3 6 0 1.512191 1.237238 -0.066956 4 6 0 1.128030 0.895694 1.329229 5 1 0 -0.209517 -0.774652 1.794232 6 1 0 1.479283 -0.964863 2.388018 7 1 0 0.239273 1.495569 1.659939 8 1 0 1.987442 1.201661 1.990488 9 1 0 1.440145 2.298276 -0.353857 10 1 0 0.966316 -2.479335 0.360043 11 6 0 2.364705 0.381256 -0.771962 12 1 0 3.029047 0.749325 -1.568299 13 6 0 2.231129 -0.978458 -0.549657 14 1 0 2.818036 -1.682254 -1.156865 15 8 0 -1.970060 0.157513 0.416052 16 6 0 -1.548169 -1.052493 -0.174171 17 8 0 -2.229912 -2.037723 0.058619 18 6 0 -1.298205 1.198273 -0.253662 19 8 0 -1.672546 2.337601 -0.023447 20 6 0 -0.370080 -0.791110 -1.058866 21 1 0 -0.023031 -1.534705 -1.776752 22 6 0 -0.263947 0.591288 -1.128351 23 1 0 0.109448 1.168638 -1.978238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315827 0.8695853 0.6736668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5595371481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.018619 -0.000578 0.016178 Ang= 2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.461498018796E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9990 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 0.000732975 0.002148792 0.001001052 2 6 0.004853480 -0.004514245 0.004901925 3 6 0.002188742 0.004862430 0.008014091 4 6 0.002232430 -0.003409817 0.000242733 5 1 -0.000599671 0.000474063 0.000673521 6 1 0.000429203 -0.000133054 0.000040384 7 1 0.000765225 -0.000174458 -0.000753242 8 1 -0.000436698 0.000164112 -0.000515600 9 1 -0.001666583 0.000227197 0.000332776 10 1 -0.001989677 0.000781923 -0.000002776 11 6 -0.012013395 0.015687683 -0.004019127 12 1 -0.000668962 0.000948770 -0.002368597 13 6 0.001940606 -0.017112563 0.000314200 14 1 0.001561902 -0.002716524 -0.002185530 15 8 0.003037154 0.000346660 -0.006675279 16 6 0.005937930 -0.006169964 0.001082323 17 8 -0.003612275 -0.000798190 0.002714340 18 6 -0.004215415 -0.000687870 -0.000493262 19 8 0.000422995 -0.002920648 0.001367727 20 6 -0.004522142 -0.014673140 -0.007043370 21 1 0.000443472 0.000446843 -0.000899329 22 6 0.003349995 0.026206436 0.003152096 23 1 0.001828708 0.001015564 0.001118941 ------------------------------------------------------------------- Cartesian Forces: Max 0.026206436 RMS 0.005513296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019762515 RMS 0.002678457 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 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 --- -0.06307 0.00082 0.00416 0.00619 0.01006 Eigenvalues --- 0.01083 0.01256 0.01546 0.02193 0.02414 Eigenvalues --- 0.02453 0.02654 0.02985 0.03297 0.03362 Eigenvalues --- 0.03577 0.03671 0.03764 0.03802 0.04008 Eigenvalues --- 0.04261 0.04620 0.04922 0.05271 0.05447 Eigenvalues --- 0.06051 0.06654 0.07138 0.07357 0.08149 Eigenvalues --- 0.08751 0.09432 0.09738 0.10205 0.11445 Eigenvalues --- 0.13157 0.14215 0.15117 0.16675 0.21276 Eigenvalues --- 0.26179 0.27220 0.28877 0.29277 0.31304 Eigenvalues --- 0.31583 0.31870 0.32065 0.32253 0.32335 Eigenvalues --- 0.32864 0.33370 0.33831 0.36596 0.37427 Eigenvalues --- 0.39123 0.40421 0.40893 0.41848 0.47190 Eigenvalues --- 0.53163 1.10369 1.11502 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D84 D70 1 0.55499 0.55453 0.15843 0.15100 -0.14286 D67 D43 D20 D83 A39 1 -0.14072 -0.13686 0.12796 -0.12589 -0.12064 RFO step: Lambda0=4.542908675D-04 Lambda=-6.64567631D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03709228 RMS(Int)= 0.00123506 Iteration 2 RMS(Cart)= 0.00147281 RMS(Int)= 0.00040808 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00040808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81415 -0.00079 0.00000 0.00475 0.00437 2.81852 R2 2.88432 0.00089 0.00000 -0.00678 -0.00738 2.87695 R3 2.12444 -0.00071 0.00000 0.00039 0.00039 2.12483 R4 2.12776 -0.00013 0.00000 -0.00002 -0.00002 2.12774 R5 2.08747 -0.00154 0.00000 -0.00491 -0.00491 2.08257 R6 2.63516 -0.00427 0.00000 -0.00870 -0.00837 2.62679 R7 4.17538 0.00263 0.00000 -0.06586 -0.06595 4.10943 R8 2.81155 0.00138 0.00000 0.00376 0.00364 2.81519 R9 2.08153 0.00051 0.00000 0.00151 0.00151 2.08305 R10 2.64327 -0.00713 0.00000 -0.01194 -0.01182 2.63145 R11 4.09616 0.00394 0.00000 -0.02623 -0.02608 4.07008 R12 2.12046 0.00019 0.00000 0.00246 0.00246 2.12293 R13 2.12917 -0.00010 0.00000 -0.00048 -0.00048 2.12868 R14 2.07954 -0.00083 0.00000 -0.00291 -0.00291 2.07662 R15 2.61581 0.01976 0.00000 0.03340 0.03387 2.64968 R16 2.07740 0.00061 0.00000 -0.00043 -0.00043 2.07697 R17 2.66610 0.00167 0.00000 0.00058 0.00045 2.66655 R18 2.66115 0.00399 0.00000 0.00481 0.00479 2.66594 R19 2.30643 -0.00120 0.00000 -0.00087 -0.00087 2.30556 R20 2.82759 -0.00040 0.00000 -0.02045 -0.02047 2.80711 R21 2.30763 -0.00281 0.00000 -0.00187 -0.00187 2.30576 R22 2.80496 0.00374 0.00000 0.01441 0.01450 2.81946 R23 2.06035 -0.00003 0.00000 0.00377 0.00377 2.06412 R24 2.62333 0.01729 0.00000 0.04145 0.04169 2.66502 R25 2.06583 0.00193 0.00000 -0.00026 -0.00026 2.06557 A1 1.97262 0.00187 0.00000 0.01422 0.01379 1.98641 A2 1.92505 -0.00028 0.00000 -0.00641 -0.00648 1.91858 A3 1.87897 -0.00067 0.00000 -0.00393 -0.00364 1.87533 A4 1.92859 -0.00095 0.00000 -0.00808 -0.00795 1.92063 A5 1.89922 -0.00029 0.00000 0.00320 0.00334 1.90256 A6 1.85473 0.00023 0.00000 0.00047 0.00039 1.85512 A7 2.03153 0.00077 0.00000 -0.01573 -0.01583 2.01570 A8 2.10870 -0.00173 0.00000 -0.01880 -0.01864 2.09006 A9 1.74045 0.00009 0.00000 -0.01166 -0.01196 1.72849 A10 2.08496 0.00093 0.00000 0.03018 0.03008 2.11504 A11 1.68312 -0.00030 0.00000 0.02238 0.02255 1.70567 A12 1.60881 0.00027 0.00000 0.00330 0.00276 1.61156 A13 2.03607 0.00095 0.00000 -0.00389 -0.00416 2.03191 A14 2.08274 -0.00210 0.00000 -0.01157 -0.01168 2.07106 A15 1.75130 -0.00040 0.00000 -0.00403 -0.00358 1.74772 A16 2.09216 0.00125 0.00000 0.01189 0.01219 2.10435 A17 1.67692 0.00002 0.00000 0.01520 0.01537 1.69229 A18 1.64110 0.00019 0.00000 -0.00156 -0.00220 1.63890 A19 1.96643 0.00293 0.00000 0.01201 0.01174 1.97817 A20 1.92801 -0.00096 0.00000 -0.00326 -0.00348 1.92454 A21 1.90022 -0.00085 0.00000 0.00100 0.00136 1.90157 A22 1.93731 -0.00096 0.00000 -0.00980 -0.00946 1.92785 A23 1.86655 -0.00082 0.00000 0.00182 0.00160 1.86816 A24 1.86085 0.00054 0.00000 -0.00216 -0.00220 1.85864 A25 2.12704 -0.00226 0.00000 -0.02648 -0.02636 2.10068 A26 2.05033 0.00005 0.00000 0.01406 0.01363 2.06396 A27 2.09789 0.00218 0.00000 0.00986 0.00997 2.10786 A28 2.06334 -0.00046 0.00000 -0.00064 -0.00085 2.06248 A29 2.13048 -0.00317 0.00000 -0.02794 -0.02787 2.10261 A30 2.08134 0.00362 0.00000 0.02626 0.02622 2.10755 A31 1.86735 0.00356 0.00000 0.01479 0.01330 1.88065 A32 2.03252 -0.00077 0.00000 -0.00295 -0.00258 2.02995 A33 1.91025 -0.00129 0.00000 -0.01253 -0.01377 1.89649 A34 2.33723 0.00206 0.00000 0.01785 0.01828 2.35550 A35 2.04163 -0.00195 0.00000 -0.01686 -0.01648 2.02515 A36 1.88647 0.00138 0.00000 0.02091 0.02015 1.90662 A37 2.35495 0.00056 0.00000 -0.00416 -0.00381 2.35114 A38 1.72392 -0.00027 0.00000 -0.00395 -0.00504 1.71888 A39 1.56191 -0.00060 0.00000 -0.00899 -0.00838 1.55354 A40 1.82774 -0.00006 0.00000 0.04427 0.04371 1.87145 A41 2.11856 -0.00197 0.00000 -0.02029 -0.02026 2.09831 A42 1.83770 0.00287 0.00000 0.04051 0.04001 1.87771 A43 2.24192 -0.00059 0.00000 -0.03466 -0.03464 2.20728 A44 1.73203 0.00245 0.00000 0.01234 0.01121 1.74324 A45 1.91229 -0.00127 0.00000 -0.02998 -0.03029 1.88199 A46 1.51418 0.00022 0.00000 0.04203 0.04194 1.55613 A47 1.90123 -0.00597 0.00000 -0.04568 -0.04560 1.85563 A48 2.07163 0.00298 0.00000 0.03234 0.03176 2.10340 A49 2.20303 0.00277 0.00000 0.00436 0.00447 2.20750 D1 -3.02721 0.00014 0.00000 0.02898 0.02928 -2.99793 D2 0.47561 -0.00002 0.00000 0.03565 0.03556 0.51118 D3 -1.24281 0.00006 0.00000 0.04396 0.04432 -1.19849 D4 -0.85855 0.00005 0.00000 0.02394 0.02397 -0.83458 D5 2.64427 -0.00010 0.00000 0.03061 0.03025 2.67453 D6 0.92585 -0.00003 0.00000 0.03892 0.03901 0.96486 D7 1.15804 -0.00020 0.00000 0.01890 0.01902 1.17706 D8 -1.62232 -0.00036 0.00000 0.02557 0.02530 -1.59702 D9 2.94245 -0.00028 0.00000 0.03388 0.03405 2.97650 D10 0.14298 -0.00023 0.00000 -0.05140 -0.05187 0.09111 D11 2.32079 -0.00005 0.00000 -0.05784 -0.05827 2.26252 D12 -1.92460 -0.00045 0.00000 -0.06173 -0.06212 -1.98672 D13 -2.02374 -0.00052 0.00000 -0.04730 -0.04738 -2.07112 D14 0.15406 -0.00034 0.00000 -0.05374 -0.05378 0.10028 D15 2.19187 -0.00074 0.00000 -0.05763 -0.05763 2.13423 D16 2.22930 -0.00009 0.00000 -0.04518 -0.04531 2.18399 D17 -1.87608 0.00009 0.00000 -0.05162 -0.05171 -1.92779 D18 0.16172 -0.00030 0.00000 -0.05551 -0.05556 0.10616 D19 -0.59696 0.00109 0.00000 0.00460 0.00470 -0.59226 D20 2.68160 0.00087 0.00000 0.02212 0.02204 2.70364 D21 2.91674 0.00098 0.00000 0.02119 0.02140 2.93814 D22 -0.08788 0.00076 0.00000 0.03870 0.03873 -0.04915 D23 1.19507 0.00106 0.00000 -0.01033 -0.01074 1.18433 D24 -1.80956 0.00084 0.00000 0.00719 0.00660 -1.80295 D25 -0.90814 -0.00322 0.00000 -0.02429 -0.02385 -0.93200 D26 -3.03235 -0.00110 0.00000 -0.00177 -0.00151 -3.03386 D27 0.98467 -0.00027 0.00000 0.02860 0.02890 1.01357 D28 1.15565 -0.00247 0.00000 -0.03747 -0.03733 1.11832 D29 -0.96857 -0.00035 0.00000 -0.01496 -0.01498 -0.98354 D30 3.04846 0.00048 0.00000 0.01541 0.01543 3.06388 D31 -3.03364 -0.00152 0.00000 -0.00399 -0.00362 -3.03725 D32 1.12534 0.00060 0.00000 0.01853 0.01873 1.14407 D33 -1.14083 0.00143 0.00000 0.04890 0.04914 -1.09169 D34 2.84884 0.00023 0.00000 0.05123 0.05088 2.89973 D35 0.67613 0.00004 0.00000 0.05404 0.05399 0.73012 D36 -1.34716 0.00037 0.00000 0.06072 0.06064 -1.28652 D37 -0.69198 0.00079 0.00000 0.04468 0.04438 -0.64760 D38 -2.86469 0.00059 0.00000 0.04749 0.04749 -2.81720 D39 1.39521 0.00092 0.00000 0.05417 0.05413 1.44934 D40 1.06433 0.00016 0.00000 0.03702 0.03632 1.10065 D41 -1.10838 -0.00004 0.00000 0.03983 0.03943 -1.06895 D42 -3.13167 0.00029 0.00000 0.04651 0.04607 -3.08560 D43 -2.65116 -0.00145 0.00000 -0.02703 -0.02687 -2.67803 D44 0.62526 -0.00142 0.00000 -0.00637 -0.00638 0.61888 D45 0.07825 -0.00098 0.00000 -0.03766 -0.03772 0.04053 D46 -2.92851 -0.00095 0.00000 -0.01700 -0.01723 -2.94574 D47 1.81268 -0.00064 0.00000 -0.01891 -0.01897 1.79371 D48 -1.19409 -0.00062 0.00000 0.00175 0.00152 -1.19256 D49 0.81233 -0.00150 0.00000 -0.00292 -0.00349 0.80884 D50 -1.17727 0.00444 0.00000 0.05232 0.05171 -1.12556 D51 2.88154 0.00162 0.00000 0.03664 0.03668 2.91822 D52 -1.25695 -0.00240 0.00000 -0.00202 -0.00246 -1.25941 D53 3.03663 0.00354 0.00000 0.05322 0.05274 3.08938 D54 0.81226 0.00071 0.00000 0.03753 0.03771 0.84997 D55 2.92069 -0.00370 0.00000 -0.01605 -0.01678 2.90392 D56 0.93109 0.00224 0.00000 0.03919 0.03843 0.96952 D57 -1.29328 -0.00059 0.00000 0.02350 0.02339 -1.26989 D58 0.03203 -0.00041 0.00000 -0.01773 -0.01774 0.01429 D59 3.04061 -0.00073 0.00000 -0.03904 -0.03949 3.00112 D60 -2.97710 -0.00003 0.00000 0.00553 0.00578 -2.97132 D61 0.03148 -0.00035 0.00000 -0.01579 -0.01597 0.01551 D62 -2.86475 -0.00251 0.00000 -0.11248 -0.11175 -2.97650 D63 0.20316 -0.00240 0.00000 -0.08423 -0.08365 0.11950 D64 2.95926 0.00177 0.00000 0.06942 0.07029 3.02955 D65 -0.16770 0.00202 0.00000 0.07600 0.07705 -0.09066 D66 1.72572 0.00238 0.00000 0.11064 0.11021 1.83593 D67 -2.90296 0.00110 0.00000 0.09330 0.09325 -2.80970 D68 -0.15898 0.00181 0.00000 0.05458 0.05437 -0.10462 D69 -1.50750 0.00230 0.00000 0.14408 0.14407 -1.36343 D70 0.14701 0.00102 0.00000 0.12674 0.12711 0.27413 D71 2.89099 0.00173 0.00000 0.08803 0.08822 2.97922 D72 -1.92845 0.00093 0.00000 -0.00167 -0.00137 -1.92982 D73 0.06973 -0.00137 0.00000 -0.04465 -0.04451 0.02521 D74 2.76026 -0.00120 0.00000 -0.06263 -0.06317 2.69708 D75 1.23156 0.00128 0.00000 0.00669 0.00725 1.23881 D76 -3.05345 -0.00102 0.00000 -0.03629 -0.03589 -3.08933 D77 -0.36292 -0.00085 0.00000 -0.05427 -0.05455 -0.41747 D78 0.12148 -0.00149 0.00000 -0.05130 -0.05184 0.06964 D79 -1.75614 -0.00087 0.00000 -0.02948 -0.03088 -1.78703 D80 1.87928 -0.00085 0.00000 -0.01730 -0.01839 1.86089 D81 1.92983 -0.00084 0.00000 -0.02670 -0.02606 1.90378 D82 0.05222 -0.00021 0.00000 -0.00488 -0.00510 0.04711 D83 -2.59554 -0.00019 0.00000 0.00730 0.00739 -2.58815 D84 -1.64754 -0.00039 0.00000 -0.06257 -0.06181 -1.70935 D85 2.75803 0.00024 0.00000 -0.04075 -0.04086 2.71717 D86 0.11027 0.00026 0.00000 -0.02857 -0.02836 0.08191 Item Value Threshold Converged? Maximum Force 0.019763 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.189329 0.001800 NO RMS Displacement 0.037143 0.001200 NO Predicted change in Energy=-3.827777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600558 -0.881270 0.144858 2 6 0 -0.156304 -0.993551 0.499951 3 6 0 -1.070038 1.564421 0.411984 4 6 0 -2.128849 0.546428 0.163162 5 1 0 -1.785132 -1.347619 -0.861497 6 1 0 -2.179994 -1.496284 0.889021 7 1 0 -2.673560 0.772101 -0.793079 8 1 0 -2.884277 0.646380 0.992758 9 1 0 -1.339403 2.613006 0.204670 10 1 0 0.290562 -1.991050 0.359189 11 6 0 -0.047313 1.259492 1.306476 12 1 0 0.477322 2.061226 1.844590 13 6 0 0.417545 -0.062364 1.357733 14 1 0 1.306740 -0.322897 1.948873 15 8 0 -0.986570 -0.091542 -2.893417 16 6 0 0.037050 -0.859568 -2.298879 17 8 0 0.213040 -1.975352 -2.759937 18 6 0 -0.891003 1.220541 -2.383969 19 8 0 -1.632474 2.046856 -2.890139 20 6 0 0.702100 -0.038304 -1.254931 21 1 0 1.696325 -0.309285 -0.892747 22 6 0 0.162488 1.262578 -1.328304 23 1 0 0.683733 2.196122 -1.101219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491498 0.000000 3 C 2.516786 2.717696 0.000000 4 C 1.522415 2.525053 1.489732 0.000000 5 H 1.124411 2.152204 3.257774 2.180707 0.000000 6 H 1.125952 2.121187 3.290514 2.168446 1.800647 7 H 2.182818 3.335571 2.156671 1.123404 2.299392 8 H 2.168082 3.220880 2.114606 1.126451 2.936395 9 H 3.504531 3.807120 1.102301 2.212621 4.125765 10 H 2.203154 1.102047 3.807282 3.511520 2.492505 11 C 2.888734 2.395531 1.392503 2.479600 3.810138 12 H 3.983083 3.397234 2.166449 3.451657 4.905286 13 C 2.492872 1.390037 2.398703 2.877803 3.380629 14 H 3.466790 2.165561 3.401922 3.968345 4.302082 15 O 3.198714 3.608034 3.697953 3.324829 2.518757 16 C 2.941782 2.808698 3.801334 3.567855 2.371626 17 O 3.594995 3.424502 4.923146 4.515343 2.826803 18 C 3.363933 3.709310 2.822704 2.911111 3.116543 19 O 4.217363 4.787052 3.384242 3.438070 3.957418 20 C 2.823515 2.174619 2.913384 3.219809 2.838208 21 H 3.503317 2.416622 3.586902 4.059451 3.633133 22 C 3.142391 2.921346 2.153795 2.826228 3.290025 23 H 4.030016 3.666527 2.400946 3.497251 4.325605 6 7 8 9 10 6 H 0.000000 7 H 2.866817 0.000000 8 H 2.257827 1.802615 0.000000 9 H 4.249846 2.482823 2.622086 0.000000 10 H 2.574716 4.212926 4.175769 4.886511 0.000000 11 C 3.509544 3.397477 2.919364 2.171513 3.402578 12 H 4.542061 4.306646 3.745364 2.508842 4.319981 13 C 3.003835 3.857105 3.396697 3.402062 2.175556 14 H 3.828504 4.955816 4.406617 4.320167 2.518422 15 O 4.207660 2.829000 4.387275 4.127616 3.977266 16 C 3.934895 3.503882 4.651549 4.496793 2.899974 17 O 4.389876 4.444041 5.527167 5.679085 3.120128 18 C 4.444672 2.430955 3.962965 2.973395 4.385810 19 O 5.209191 2.665806 4.313379 3.159788 5.528190 20 C 3.876688 3.502164 4.287540 3.650701 2.566703 21 H 4.428263 4.502802 5.044833 4.354280 2.524251 22 C 4.244417 2.927491 3.879408 2.535615 3.667442 23 H 5.078962 3.659809 4.417820 2.443813 4.451941 11 12 13 14 15 11 C 0.000000 12 H 1.098902 0.000000 13 C 1.402151 2.179504 0.000000 14 H 2.179471 2.526431 1.099087 0.000000 15 O 4.510721 5.406117 4.477128 5.362889 0.000000 16 C 4.182836 5.088538 3.761798 4.465818 1.411077 17 O 5.202664 6.129068 4.544948 5.108785 2.237325 18 C 3.785857 4.523249 4.166352 5.097627 1.410756 19 O 4.554586 5.183542 5.166799 6.137650 2.233819 20 C 2.967609 3.750411 2.628225 3.272758 2.353525 21 H 3.215263 3.820773 2.600175 2.868234 3.353807 22 C 2.643122 3.286977 3.005882 3.816142 2.367182 23 H 2.684902 2.956112 3.349338 4.004580 3.351908 16 17 18 19 20 16 C 0.000000 17 O 1.220050 0.000000 18 C 2.279337 3.402058 0.000000 19 O 3.403557 4.427306 1.220157 0.000000 20 C 1.485461 2.501276 2.323230 3.531577 0.000000 21 H 2.243482 2.909005 3.355351 4.541132 1.092287 22 C 2.336932 3.540667 1.491991 2.505256 1.410269 23 H 3.345120 4.513767 2.253220 2.930415 2.239781 21 22 23 21 H 0.000000 22 C 2.239000 0.000000 23 H 2.710326 1.093054 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 0.882585 -0.652141 1.485722 2 6 0 1.270967 -1.401571 0.256055 3 6 0 1.462243 1.297604 0.003595 4 6 0 1.055578 0.855741 1.366930 5 1 0 -0.178623 -0.897501 1.764890 6 1 0 1.526335 -1.029851 2.328746 7 1 0 0.115551 1.381631 1.686030 8 1 0 1.864667 1.188205 2.076672 9 1 0 1.374386 2.375602 -0.209165 10 1 0 1.025825 -2.476005 0.258168 11 6 0 2.347866 0.502852 -0.719665 12 1 0 2.996919 0.949881 -1.485485 13 6 0 2.254524 -0.889409 -0.582103 14 1 0 2.839995 -1.558516 -1.228254 15 8 0 -2.014634 0.086421 0.348876 16 6 0 -1.482667 -1.096917 -0.205976 17 8 0 -2.069214 -2.132047 0.064191 18 6 0 -1.346942 1.178039 -0.245085 19 8 0 -1.774466 2.285356 0.037504 20 6 0 -0.324609 -0.740204 -1.065192 21 1 0 0.036080 -1.441619 -1.820845 22 6 0 -0.258322 0.667097 -1.128195 23 1 0 0.098037 1.263788 -1.971839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243453 0.8816149 0.6757173 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8921500983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.017848 0.003410 -0.019332 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492854591491E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9990 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 -0.000103706 -0.000853730 0.000022387 2 6 -0.004356724 -0.000897123 -0.002546705 3 6 -0.001568171 -0.000696294 -0.000491197 4 6 -0.000347166 -0.000368928 -0.000286424 5 1 -0.000928295 -0.000092153 0.000492174 6 1 0.000108728 -0.000012784 0.000059875 7 1 0.000173664 -0.000395982 -0.000171436 8 1 -0.000359775 0.000147652 -0.000309437 9 1 -0.000708047 -0.000303698 0.000437010 10 1 0.000586103 0.000145400 0.000715603 11 6 0.003861336 -0.004285864 0.002309858 12 1 0.001258696 -0.000544067 0.000215483 13 6 -0.000683616 0.006443011 0.002807517 14 1 0.000685211 0.001141173 -0.000115607 15 8 0.001904936 0.001428884 -0.002063581 16 6 -0.000116838 0.002898448 -0.001508531 17 8 -0.001848065 -0.001144538 0.001696237 18 6 0.001433871 0.000113924 -0.000411268 19 8 -0.001195046 0.000180584 0.000621024 20 6 0.003033991 -0.000142488 0.001764798 21 1 0.001035913 0.001129415 -0.001122534 22 6 -0.002099010 -0.003229581 -0.001878153 23 1 0.000232014 -0.000661263 -0.000237093 ------------------------------------------------------------------- Cartesian Forces: Max 0.006443011 RMS 0.001673068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006288457 RMS 0.000877254 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 22 23 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 --- -0.06129 0.00076 0.00358 0.00466 0.01011 Eigenvalues --- 0.01088 0.01267 0.01534 0.02192 0.02451 Eigenvalues --- 0.02528 0.02662 0.03066 0.03322 0.03399 Eigenvalues --- 0.03626 0.03707 0.03766 0.03832 0.04159 Eigenvalues --- 0.04306 0.04671 0.04938 0.05294 0.05502 Eigenvalues --- 0.06269 0.06698 0.07135 0.07353 0.08129 Eigenvalues --- 0.08804 0.09437 0.09903 0.10291 0.11463 Eigenvalues --- 0.13339 0.14221 0.15167 0.16763 0.21390 Eigenvalues --- 0.26265 0.27299 0.28936 0.29561 0.31332 Eigenvalues --- 0.31611 0.31908 0.32158 0.32258 0.32336 Eigenvalues --- 0.32873 0.33404 0.34006 0.36670 0.37445 Eigenvalues --- 0.39674 0.40439 0.40913 0.42036 0.47282 Eigenvalues --- 0.53449 1.10377 1.11503 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D70 D67 1 0.54849 0.54622 0.16027 -0.15994 -0.15193 D84 D43 D20 A39 D83 1 0.14835 -0.13883 0.13246 -0.13121 -0.12250 RFO step: Lambda0=3.435874477D-06 Lambda=-4.05762865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06316776 RMS(Int)= 0.01054545 Iteration 2 RMS(Cart)= 0.00832960 RMS(Int)= 0.00086771 Iteration 3 RMS(Cart)= 0.00020629 RMS(Int)= 0.00084105 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00084105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81852 0.00017 0.00000 -0.01386 -0.01379 2.80473 R2 2.87695 -0.00078 0.00000 -0.00104 -0.00161 2.87534 R3 2.12483 -0.00025 0.00000 -0.00082 -0.00082 2.12401 R4 2.12774 -0.00001 0.00000 0.00076 0.00076 2.12850 R5 2.08257 0.00001 0.00000 0.00052 0.00052 2.08309 R6 2.62679 0.00393 0.00000 0.02525 0.02564 2.65243 R7 4.10943 0.00201 0.00000 0.03020 0.03021 4.13964 R8 2.81519 0.00084 0.00000 0.00051 0.00001 2.81519 R9 2.08305 -0.00020 0.00000 0.00013 0.00013 2.08318 R10 2.63145 0.00330 0.00000 0.01555 0.01596 2.64741 R11 4.07008 0.00183 0.00000 0.05954 0.05937 4.12945 R12 2.12293 -0.00002 0.00000 0.00110 0.00110 2.12402 R13 2.12868 0.00003 0.00000 -0.00011 -0.00011 2.12858 R14 2.07662 0.00031 0.00000 0.00294 0.00294 2.07957 R15 2.64968 -0.00629 0.00000 -0.03345 -0.03258 2.61710 R16 2.07697 0.00022 0.00000 0.00267 0.00267 2.07965 R17 2.66655 -0.00017 0.00000 -0.00259 -0.00260 2.66395 R18 2.66594 -0.00123 0.00000 -0.00922 -0.00852 2.65742 R19 2.30556 0.00014 0.00000 0.00168 0.00168 2.30724 R20 2.80711 0.00038 0.00000 0.00650 0.00580 2.81291 R21 2.30576 0.00059 0.00000 0.00199 0.00199 2.30775 R22 2.81946 -0.00055 0.00000 -0.01223 -0.01178 2.80767 R23 2.06412 0.00029 0.00000 -0.00084 -0.00084 2.06329 R24 2.66502 -0.00136 0.00000 0.00160 0.00086 2.66588 R25 2.06557 -0.00050 0.00000 -0.00193 -0.00193 2.06364 A1 1.98641 -0.00086 0.00000 -0.01448 -0.01464 1.97177 A2 1.91858 0.00072 0.00000 0.01333 0.01361 1.93218 A3 1.87533 0.00022 0.00000 0.00378 0.00363 1.87895 A4 1.92063 -0.00001 0.00000 -0.00175 -0.00189 1.91875 A5 1.90256 0.00029 0.00000 0.00965 0.00997 1.91253 A6 1.85512 -0.00033 0.00000 -0.01024 -0.01028 1.84484 A7 2.01570 -0.00020 0.00000 0.01041 0.01021 2.02592 A8 2.09006 0.00064 0.00000 0.01806 0.01775 2.10780 A9 1.72849 0.00140 0.00000 0.02962 0.02974 1.75823 A10 2.11504 -0.00055 0.00000 -0.03337 -0.03299 2.08205 A11 1.70567 -0.00032 0.00000 -0.01205 -0.01226 1.69341 A12 1.61156 -0.00075 0.00000 -0.00477 -0.00543 1.60614 A13 2.03191 -0.00043 0.00000 -0.02086 -0.02103 2.01089 A14 2.07106 0.00059 0.00000 0.02861 0.02855 2.09961 A15 1.74772 0.00080 0.00000 0.00534 0.00575 1.75347 A16 2.10435 -0.00026 0.00000 -0.00446 -0.00414 2.10020 A17 1.69229 -0.00023 0.00000 0.01128 0.01146 1.70374 A18 1.63890 -0.00031 0.00000 -0.02379 -0.02432 1.61458 A19 1.97817 -0.00026 0.00000 0.00023 -0.00059 1.97758 A20 1.92454 -0.00019 0.00000 -0.00592 -0.00559 1.91894 A21 1.90157 0.00016 0.00000 0.00740 0.00755 1.90912 A22 1.92785 0.00049 0.00000 -0.00103 -0.00101 1.92684 A23 1.86816 -0.00010 0.00000 0.00022 0.00067 1.86883 A24 1.85864 -0.00009 0.00000 -0.00055 -0.00066 1.85798 A25 2.10068 0.00137 0.00000 0.03549 0.03524 2.13592 A26 2.06396 -0.00032 0.00000 -0.01224 -0.01253 2.05143 A27 2.10786 -0.00106 0.00000 -0.02812 -0.02815 2.07971 A28 2.06248 0.00013 0.00000 -0.00340 -0.00381 2.05868 A29 2.10261 0.00099 0.00000 0.01574 0.01547 2.11808 A30 2.10755 -0.00115 0.00000 -0.01839 -0.01855 2.08900 A31 1.88065 -0.00036 0.00000 0.00628 0.00134 1.88199 A32 2.02995 -0.00054 0.00000 -0.01298 -0.01189 2.01805 A33 1.89649 0.00064 0.00000 0.01809 0.01229 1.90877 A34 2.35550 -0.00008 0.00000 -0.00086 0.00026 2.35576 A35 2.02515 0.00007 0.00000 0.00204 0.00338 2.02853 A36 1.90662 -0.00005 0.00000 -0.00329 -0.00617 1.90045 A37 2.35114 -0.00001 0.00000 0.00171 0.00305 2.35420 A38 1.71888 0.00056 0.00000 0.01307 0.01364 1.73253 A39 1.55354 0.00037 0.00000 0.03675 0.03643 1.58997 A40 1.87145 -0.00049 0.00000 -0.01438 -0.01414 1.85731 A41 2.09831 0.00079 0.00000 0.02574 0.02593 2.12424 A42 1.87771 -0.00115 0.00000 -0.02028 -0.02222 1.85549 A43 2.20728 0.00022 0.00000 -0.02133 -0.02073 2.18656 A44 1.74324 0.00060 0.00000 0.01561 0.01684 1.76008 A45 1.88199 -0.00034 0.00000 -0.00370 -0.00435 1.87765 A46 1.55613 -0.00012 0.00000 0.00498 0.00462 1.56075 A47 1.85563 0.00104 0.00000 0.02223 0.02055 1.87618 A48 2.10340 -0.00075 0.00000 -0.00955 -0.00870 2.09469 A49 2.20750 -0.00039 0.00000 -0.02166 -0.02106 2.18644 D1 -2.99793 -0.00019 0.00000 0.01825 0.01841 -2.97951 D2 0.51118 0.00023 0.00000 0.03943 0.03983 0.55101 D3 -1.19849 0.00012 0.00000 0.02295 0.02331 -1.17518 D4 -0.83458 -0.00028 0.00000 0.01566 0.01563 -0.81895 D5 2.67453 0.00015 0.00000 0.03684 0.03704 2.71157 D6 0.96486 0.00004 0.00000 0.02036 0.02052 0.98538 D7 1.17706 -0.00017 0.00000 0.01254 0.01256 1.18962 D8 -1.59702 0.00026 0.00000 0.03372 0.03398 -1.56304 D9 2.97650 0.00015 0.00000 0.01724 0.01745 2.99395 D10 0.09111 -0.00026 0.00000 -0.06262 -0.06216 0.02895 D11 2.26252 0.00004 0.00000 -0.06840 -0.06824 2.19427 D12 -1.98672 -0.00009 0.00000 -0.06810 -0.06783 -2.05455 D13 -2.07112 -0.00058 0.00000 -0.06817 -0.06787 -2.13899 D14 0.10028 -0.00027 0.00000 -0.07395 -0.07394 0.02634 D15 2.13423 -0.00040 0.00000 -0.07365 -0.07353 2.06070 D16 2.18399 -0.00034 0.00000 -0.06041 -0.06014 2.12386 D17 -1.92779 -0.00004 0.00000 -0.06620 -0.06621 -1.99400 D18 0.10616 -0.00016 0.00000 -0.06590 -0.06580 0.04036 D19 -0.59226 -0.00045 0.00000 -0.00441 -0.00454 -0.59680 D20 2.70364 -0.00017 0.00000 0.04125 0.04133 2.74497 D21 2.93814 -0.00009 0.00000 0.00781 0.00786 2.94600 D22 -0.04915 0.00019 0.00000 0.05348 0.05374 0.00459 D23 1.18433 0.00084 0.00000 0.03011 0.03002 1.21435 D24 -1.80295 0.00112 0.00000 0.07577 0.07589 -1.72706 D25 -0.93200 0.00109 0.00000 0.06421 0.06581 -0.86618 D26 -3.03386 0.00019 0.00000 0.03125 0.03143 -3.00243 D27 1.01357 -0.00008 0.00000 0.04327 0.04300 1.05657 D28 1.11832 0.00113 0.00000 0.07899 0.08031 1.19863 D29 -0.98354 0.00023 0.00000 0.04604 0.04593 -0.93762 D30 3.06388 -0.00003 0.00000 0.05806 0.05750 3.12138 D31 -3.03725 0.00039 0.00000 0.04255 0.04436 -2.99289 D32 1.14407 -0.00051 0.00000 0.00959 0.00998 1.15405 D33 -1.09169 -0.00078 0.00000 0.02162 0.02155 -1.07014 D34 2.89973 0.00027 0.00000 0.04446 0.04443 2.94416 D35 0.73012 0.00033 0.00000 0.05290 0.05302 0.78314 D36 -1.28652 0.00024 0.00000 0.05396 0.05395 -1.23257 D37 -0.64760 -0.00005 0.00000 0.05149 0.05175 -0.59585 D38 -2.81720 0.00001 0.00000 0.05993 0.06033 -2.75687 D39 1.44934 -0.00008 0.00000 0.06099 0.06126 1.51060 D40 1.10065 0.00022 0.00000 0.03470 0.03448 1.13513 D41 -1.06895 0.00028 0.00000 0.04315 0.04306 -1.02589 D42 -3.08560 0.00019 0.00000 0.04421 0.04399 -3.04160 D43 -2.67803 -0.00002 0.00000 -0.05607 -0.05662 -2.73465 D44 0.61888 0.00010 0.00000 -0.01826 -0.01818 0.60071 D45 0.04053 -0.00038 0.00000 -0.05219 -0.05239 -0.01186 D46 -2.94574 -0.00026 0.00000 -0.01437 -0.01394 -2.95969 D47 1.79371 -0.00088 0.00000 -0.05431 -0.05443 1.73928 D48 -1.19256 -0.00076 0.00000 -0.01650 -0.01598 -1.20855 D49 0.80884 0.00065 0.00000 0.06059 0.05963 0.86847 D50 -1.12556 -0.00064 0.00000 0.03097 0.03146 -1.09410 D51 2.91822 -0.00009 0.00000 0.05318 0.05328 2.97150 D52 -1.25941 0.00097 0.00000 0.07804 0.07707 -1.18234 D53 3.08938 -0.00032 0.00000 0.04842 0.04890 3.13828 D54 0.84997 0.00023 0.00000 0.07063 0.07072 0.92069 D55 2.90392 0.00132 0.00000 0.08523 0.08411 2.98803 D56 0.96952 0.00004 0.00000 0.05562 0.05594 1.02546 D57 -1.26989 0.00059 0.00000 0.07783 0.07776 -1.19213 D58 0.01429 0.00001 0.00000 -0.00883 -0.00887 0.00542 D59 3.00112 -0.00007 0.00000 -0.05147 -0.05084 2.95028 D60 -2.97132 -0.00009 0.00000 0.02325 0.02245 -2.94887 D61 0.01551 -0.00018 0.00000 -0.01940 -0.01952 -0.00401 D62 -2.97650 -0.00127 0.00000 -0.25605 -0.25681 3.04988 D63 0.11950 -0.00093 0.00000 -0.17845 -0.17966 -0.06015 D64 3.02955 0.00084 0.00000 0.15682 0.15657 -3.09707 D65 -0.09066 0.00072 0.00000 0.13893 0.13824 0.04759 D66 1.83593 0.00024 0.00000 0.13856 0.13787 1.97379 D67 -2.80970 0.00115 0.00000 0.19426 0.19506 -2.61464 D68 -0.10462 0.00087 0.00000 0.15472 0.15420 0.04958 D69 -1.36343 0.00065 0.00000 0.23660 0.23586 -1.12756 D70 0.27413 0.00156 0.00000 0.29230 0.29306 0.56718 D71 2.97922 0.00128 0.00000 0.25277 0.25219 -3.05178 D72 -1.92982 -0.00035 0.00000 -0.05109 -0.05042 -1.98025 D73 0.02521 -0.00017 0.00000 -0.04227 -0.04177 -0.01656 D74 2.69708 -0.00041 0.00000 -0.06430 -0.06397 2.63311 D75 1.23881 -0.00049 0.00000 -0.07370 -0.07359 1.16522 D76 -3.08933 -0.00031 0.00000 -0.06487 -0.06494 3.12891 D77 -0.41747 -0.00055 0.00000 -0.08690 -0.08714 -0.50461 D78 0.06964 0.00059 0.00000 -0.04207 -0.04146 0.02818 D79 -1.78703 -0.00039 0.00000 -0.06751 -0.06746 -1.85448 D80 1.86089 -0.00004 0.00000 -0.04921 -0.04909 1.81180 D81 1.90378 0.00055 0.00000 -0.04154 -0.04061 1.86317 D82 0.04711 -0.00043 0.00000 -0.06698 -0.06661 -0.01950 D83 -2.58815 -0.00008 0.00000 -0.04868 -0.04824 -2.63640 D84 -1.70935 0.00040 0.00000 -0.06907 -0.06836 -1.77771 D85 2.71717 -0.00058 0.00000 -0.09451 -0.09436 2.62281 D86 0.08191 -0.00023 0.00000 -0.07620 -0.07599 0.00591 Item Value Threshold Converged? Maximum Force 0.006288 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.426308 0.001800 NO RMS Displacement 0.066953 0.001200 NO Predicted change in Energy=-3.376495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605603 -0.922450 0.182923 2 6 0 -0.160102 -0.985803 0.513628 3 6 0 -1.105360 1.531514 0.419535 4 6 0 -2.145838 0.499629 0.151332 5 1 0 -1.811784 -1.432605 -0.797158 6 1 0 -2.160372 -1.519807 0.960140 7 1 0 -2.648494 0.697059 -0.834414 8 1 0 -2.938814 0.615983 0.942795 9 1 0 -1.410785 2.570733 0.214691 10 1 0 0.321176 -1.970511 0.395991 11 6 0 -0.058440 1.264485 1.311339 12 1 0 0.497197 2.064001 1.824227 13 6 0 0.424996 -0.032342 1.361378 14 1 0 1.356247 -0.246245 1.907380 15 8 0 -0.875931 0.020506 -3.022389 16 6 0 -0.000567 -0.830406 -2.317450 17 8 0 -0.012552 -2.002008 -2.660813 18 6 0 -0.820064 1.290119 -2.420314 19 8 0 -1.562841 2.140878 -2.884908 20 6 0 0.707347 -0.049231 -1.266572 21 1 0 1.715449 -0.310501 -0.938557 22 6 0 0.182772 1.259055 -1.324493 23 1 0 0.723794 2.168012 -1.053145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484201 0.000000 3 C 2.515585 2.690585 0.000000 4 C 1.521565 2.506174 1.489736 0.000000 5 H 1.123978 2.155422 3.281063 2.178245 0.000000 6 H 1.126352 2.117926 3.273509 2.175432 1.793659 7 H 2.178395 3.292618 2.156379 1.123984 2.288436 8 H 2.172931 3.235914 2.115077 1.126393 2.914505 9 H 3.498755 3.781866 1.102371 2.198588 4.148657 10 H 2.203703 1.102324 3.781499 3.499658 2.502491 11 C 2.906840 2.389659 1.400949 2.507558 3.846331 12 H 4.004315 3.383934 2.196563 3.497351 4.942601 13 C 2.510853 1.403605 2.382163 2.890742 3.409281 14 H 3.493360 2.188334 3.381363 3.988061 4.331097 15 O 3.419885 3.745462 3.765982 3.451771 2.817624 16 C 2.972622 2.839825 3.780254 3.530732 2.440173 17 O 3.433671 3.336394 4.813372 4.326344 2.652295 18 C 3.505621 3.771390 2.864334 2.999319 3.321351 19 O 4.335596 4.826371 3.391159 3.500334 4.146137 20 C 2.865883 2.190604 2.937280 3.233011 2.912060 21 H 3.558312 2.466286 3.632409 4.093129 3.704117 22 C 3.198367 2.921581 2.185212 2.859582 3.391367 23 H 4.062624 3.630785 2.433048 3.531155 4.411251 6 7 8 9 10 6 H 0.000000 7 H 2.893645 0.000000 8 H 2.273295 1.802590 0.000000 9 H 4.224937 2.478549 2.585741 0.000000 10 H 2.584468 4.177172 4.197199 4.863687 0.000000 11 C 3.506242 3.410954 2.975387 2.176638 3.383366 12 H 4.544556 4.339617 3.831429 2.547111 4.283471 13 C 3.009597 3.847060 3.451196 3.385406 2.167776 14 H 3.858216 4.944210 4.485690 4.296164 2.515704 15 O 4.459023 2.896021 4.509186 4.155528 4.133102 16 C 3.985302 3.397656 4.621097 4.468579 2.960763 17 O 4.237564 4.191525 5.329435 5.579743 3.075129 18 C 4.595604 2.491978 4.031632 2.988674 4.457096 19 O 5.342476 2.732724 4.343952 3.132955 5.587247 20 C 3.917225 3.464878 4.314892 3.680330 2.569933 21 H 4.482126 4.479958 5.104901 4.405091 2.545711 22 C 4.293244 2.927813 3.911321 2.574686 3.661873 23 H 5.096248 3.685631 4.450536 2.515158 4.403348 11 12 13 14 15 11 C 0.000000 12 H 1.100460 0.000000 13 C 1.384909 2.148044 0.000000 14 H 2.153813 2.466195 1.100501 0.000000 15 O 4.582245 5.436087 4.573031 5.418155 0.000000 16 C 4.190469 5.077288 3.788376 4.475643 1.409699 17 O 5.142963 6.075184 4.499895 5.081802 2.228615 18 C 3.808669 4.511120 4.195268 5.081897 1.406248 19 O 4.543101 5.140585 5.167719 6.097988 2.233097 20 C 2.992975 3.750060 2.643128 3.245590 2.365275 21 H 3.269449 3.841273 2.651856 2.869236 3.341731 22 C 2.646851 3.265155 2.990030 3.753395 2.353234 23 H 2.649347 2.888155 3.280360 3.872124 3.323977 16 17 18 19 20 16 C 0.000000 17 O 1.220939 0.000000 18 C 2.275694 3.398237 0.000000 19 O 3.404591 4.429122 1.221211 0.000000 20 C 1.488530 2.505095 2.336229 3.545327 0.000000 21 H 2.261936 2.968728 3.344610 4.532629 1.091845 22 C 2.320652 3.529651 1.485756 2.501933 1.410725 23 H 3.333719 4.529445 2.241282 2.929981 2.227552 21 22 23 21 H 0.000000 22 C 2.227454 0.000000 23 H 2.671991 1.092034 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 0.978712 -0.758277 1.446553 2 6 0 1.376120 -1.338542 0.139567 3 6 0 1.382296 1.352036 0.138170 4 6 0 1.003394 0.763074 1.453035 5 1 0 -0.038407 -1.126377 1.752001 6 1 0 1.691470 -1.150677 2.225441 7 1 0 0.007213 1.161317 1.788243 8 1 0 1.760178 1.121500 2.206408 9 1 0 1.223517 2.439117 0.047256 10 1 0 1.225216 -2.424521 0.025577 11 6 0 2.307622 0.700656 -0.687746 12 1 0 2.893023 1.233803 -1.451993 13 6 0 2.305828 -0.684246 -0.683627 14 1 0 2.883746 -1.232358 -1.443024 15 8 0 -2.126283 -0.013808 0.221651 16 6 0 -1.429763 -1.143957 -0.252559 17 8 0 -1.840972 -2.222744 0.144703 18 6 0 -1.449240 1.131575 -0.233591 19 8 0 -1.899581 2.205974 0.132764 20 6 0 -0.301494 -0.701581 -1.116871 21 1 0 0.060108 -1.312926 -1.946103 22 6 0 -0.308922 0.708810 -1.087062 23 1 0 0.041298 1.358451 -1.891955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191276 0.8709601 0.6731567 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8113858515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999161 -0.027922 -0.003153 -0.029782 Ang= -4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490731822762E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9990 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 -0.001600630 0.001366162 -0.000001637 2 6 0.011136616 0.001978080 0.006319699 3 6 0.003707788 0.003510696 0.003695680 4 6 0.001278470 0.000293780 0.000581576 5 1 0.001023734 -0.000150236 -0.000582136 6 1 0.000118787 0.000633859 0.000574573 7 1 0.000674685 0.000556823 -0.000099239 8 1 -0.000105126 -0.000308654 -0.000249312 9 1 0.000964689 0.000239635 -0.000280263 10 1 -0.000386314 -0.000462309 -0.000801268 11 6 -0.008660599 0.010593439 -0.006128706 12 1 -0.003234294 0.001941299 -0.000952737 13 6 0.000430627 -0.017089470 -0.006906795 14 1 -0.001181977 -0.002471507 -0.000040380 15 8 -0.001872652 -0.001881084 0.000847649 16 6 0.000178736 -0.004093442 0.000897017 17 8 0.001989208 0.000233945 -0.000800106 18 6 -0.001150157 0.002309175 -0.000044716 19 8 0.000779415 -0.000608391 0.000288333 20 6 -0.005299408 0.002530583 -0.000698955 21 1 -0.001066497 -0.002065547 0.000534712 22 6 0.002688388 0.001993475 0.002851596 23 1 -0.000413488 0.000949690 0.000995413 ------------------------------------------------------------------- Cartesian Forces: Max 0.017089470 RMS 0.003624444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015389507 RMS 0.001913526 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 16 17 22 23 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 --- -0.06159 -0.00022 0.00404 0.00491 0.00947 Eigenvalues --- 0.01090 0.01273 0.01504 0.02163 0.02446 Eigenvalues --- 0.02518 0.02654 0.03063 0.03320 0.03403 Eigenvalues --- 0.03660 0.03722 0.03780 0.03844 0.04239 Eigenvalues --- 0.04358 0.04709 0.04898 0.05257 0.05526 Eigenvalues --- 0.06411 0.06731 0.07136 0.07361 0.08315 Eigenvalues --- 0.08814 0.09559 0.09858 0.10490 0.11480 Eigenvalues --- 0.13397 0.14216 0.15209 0.16791 0.21589 Eigenvalues --- 0.26288 0.27309 0.28961 0.29871 0.31369 Eigenvalues --- 0.31621 0.31939 0.32213 0.32275 0.32337 Eigenvalues --- 0.32872 0.33438 0.34137 0.36709 0.37462 Eigenvalues --- 0.40073 0.40463 0.40925 0.42232 0.47404 Eigenvalues --- 0.53555 1.10380 1.11503 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D70 D43 1 -0.55459 -0.54261 -0.15097 0.14628 0.14282 D67 D84 D20 D83 R15 1 0.14271 -0.14221 -0.13895 0.12589 -0.12328 RFO step: Lambda0=1.450938909D-05 Lambda=-2.54137056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07634651 RMS(Int)= 0.00282775 Iteration 2 RMS(Cart)= 0.00347370 RMS(Int)= 0.00059731 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00059729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80473 0.00127 0.00000 0.02089 0.02119 2.82592 R2 2.87534 0.00160 0.00000 -0.00171 -0.00180 2.87354 R3 2.12401 0.00039 0.00000 0.00296 0.00296 2.12697 R4 2.12850 0.00000 0.00000 -0.00347 -0.00347 2.12503 R5 2.08309 0.00033 0.00000 0.00221 0.00221 2.08530 R6 2.65243 -0.01044 0.00000 -0.04348 -0.04343 2.60900 R7 4.13964 -0.00269 0.00000 -0.08871 -0.08894 4.05071 R8 2.81519 -0.00118 0.00000 0.00237 0.00216 2.81735 R9 2.08318 0.00001 0.00000 -0.00274 -0.00274 2.08044 R10 2.64741 -0.00881 0.00000 -0.03046 -0.03027 2.61714 R11 4.12945 -0.00275 0.00000 -0.00116 -0.00103 4.12842 R12 2.12402 -0.00012 0.00000 -0.00067 -0.00067 2.12335 R13 2.12858 -0.00013 0.00000 -0.00002 -0.00002 2.12856 R14 2.07957 -0.00067 0.00000 -0.00297 -0.00297 2.07660 R15 2.61710 0.01539 0.00000 0.05354 0.05376 2.67085 R16 2.07965 -0.00054 0.00000 -0.00121 -0.00121 2.07843 R17 2.66395 0.00082 0.00000 0.00225 0.00215 2.66610 R18 2.65742 0.00278 0.00000 0.01577 0.01569 2.67311 R19 2.30724 -0.00002 0.00000 -0.00078 -0.00078 2.30646 R20 2.81291 0.00016 0.00000 0.00587 0.00590 2.81882 R21 2.30775 -0.00101 0.00000 -0.00212 -0.00212 2.30564 R22 2.80767 0.00070 0.00000 -0.00599 -0.00596 2.80171 R23 2.06329 -0.00033 0.00000 0.00314 0.00314 2.06643 R24 2.66588 0.00173 0.00000 -0.01919 -0.01937 2.64651 R25 2.06364 0.00083 0.00000 0.00271 0.00271 2.06636 A1 1.97177 0.00143 0.00000 0.01830 0.01619 1.98796 A2 1.93218 -0.00126 0.00000 -0.02498 -0.02357 1.90862 A3 1.87895 -0.00022 0.00000 0.01146 0.01122 1.89017 A4 1.91875 -0.00009 0.00000 -0.01010 -0.00997 1.90878 A5 1.91253 -0.00058 0.00000 0.00028 0.00113 1.91366 A6 1.84484 0.00065 0.00000 0.00488 0.00467 1.84951 A7 2.02592 0.00073 0.00000 -0.01152 -0.01072 2.01520 A8 2.10780 -0.00140 0.00000 -0.01674 -0.01790 2.08990 A9 1.75823 -0.00254 0.00000 -0.02894 -0.02953 1.72870 A10 2.08205 0.00087 0.00000 0.01516 0.01462 2.09667 A11 1.69341 0.00102 0.00000 0.06771 0.06794 1.76135 A12 1.60614 0.00101 0.00000 -0.00263 -0.00278 1.60335 A13 2.01089 0.00098 0.00000 0.01172 0.01221 2.02310 A14 2.09961 -0.00110 0.00000 -0.03611 -0.03633 2.06328 A15 1.75347 -0.00157 0.00000 -0.01862 -0.01951 1.73396 A16 2.10020 0.00038 0.00000 0.03114 0.03104 2.13124 A17 1.70374 0.00067 0.00000 0.00411 0.00449 1.70824 A18 1.61458 0.00022 0.00000 -0.00180 -0.00274 1.61184 A19 1.97758 0.00091 0.00000 0.01031 0.00779 1.98537 A20 1.91894 0.00012 0.00000 0.00107 0.00244 1.92138 A21 1.90912 -0.00049 0.00000 -0.00857 -0.00841 1.90071 A22 1.92684 -0.00099 0.00000 -0.00923 -0.00914 1.91770 A23 1.86883 0.00017 0.00000 -0.00476 -0.00329 1.86554 A24 1.85798 0.00023 0.00000 0.01110 0.01071 1.86869 A25 2.13592 -0.00398 0.00000 -0.05753 -0.05745 2.07847 A26 2.05143 0.00059 0.00000 0.01306 0.01284 2.06427 A27 2.07971 0.00339 0.00000 0.04399 0.04406 2.12377 A28 2.05868 -0.00005 0.00000 0.01536 0.01482 2.07350 A29 2.11808 -0.00234 0.00000 -0.03712 -0.03698 2.08110 A30 2.08900 0.00244 0.00000 0.01570 0.01560 2.10460 A31 1.88199 0.00062 0.00000 0.00230 0.00169 1.88368 A32 2.01805 0.00137 0.00000 0.01300 0.01300 2.03106 A33 1.90877 -0.00108 0.00000 -0.01151 -0.01181 1.89697 A34 2.35576 -0.00028 0.00000 -0.00219 -0.00213 2.35363 A35 2.02853 0.00016 0.00000 -0.00138 -0.00134 2.02719 A36 1.90045 -0.00019 0.00000 -0.00712 -0.00740 1.89305 A37 2.35420 0.00003 0.00000 0.00857 0.00861 2.36280 A38 1.73253 -0.00093 0.00000 -0.01787 -0.01790 1.71463 A39 1.58997 -0.00076 0.00000 0.05011 0.05085 1.64082 A40 1.85731 0.00098 0.00000 0.01182 0.01054 1.86785 A41 2.12424 -0.00140 0.00000 -0.04313 -0.04326 2.08098 A42 1.85549 0.00171 0.00000 0.00967 0.00981 1.86530 A43 2.18656 -0.00002 0.00000 0.00617 0.00479 2.19134 A44 1.76008 -0.00125 0.00000 0.01799 0.01908 1.77916 A45 1.87765 0.00095 0.00000 0.01964 0.01829 1.89594 A46 1.56075 -0.00012 0.00000 -0.06482 -0.06471 1.49603 A47 1.87618 -0.00100 0.00000 0.00468 0.00379 1.87997 A48 2.09469 0.00072 0.00000 0.00084 0.00060 2.09529 A49 2.18644 0.00053 0.00000 0.01188 0.01243 2.19887 D1 -2.97951 0.00045 0.00000 -0.13504 -0.13450 -3.11401 D2 0.55101 -0.00032 0.00000 -0.10245 -0.10174 0.44927 D3 -1.17518 0.00047 0.00000 -0.07622 -0.07564 -1.25082 D4 -0.81895 0.00043 0.00000 -0.15386 -0.15371 -0.97266 D5 2.71157 -0.00034 0.00000 -0.12127 -0.12095 2.59062 D6 0.98538 0.00045 0.00000 -0.09504 -0.09485 0.89053 D7 1.18962 0.00042 0.00000 -0.15475 -0.15440 1.03522 D8 -1.56304 -0.00035 0.00000 -0.12216 -0.12164 -1.68468 D9 2.99395 0.00044 0.00000 -0.09593 -0.09555 2.89841 D10 0.02895 -0.00002 0.00000 0.12210 0.12332 0.15227 D11 2.19427 -0.00056 0.00000 0.11834 0.11889 2.31316 D12 -2.05455 -0.00049 0.00000 0.12740 0.12832 -1.92622 D13 -2.13899 0.00064 0.00000 0.14912 0.15000 -1.98899 D14 0.02634 0.00011 0.00000 0.14537 0.14557 0.17190 D15 2.06070 0.00017 0.00000 0.15442 0.15500 2.21570 D16 2.12386 0.00023 0.00000 0.14883 0.14939 2.27325 D17 -1.99400 -0.00030 0.00000 0.14507 0.14496 -1.84904 D18 0.04036 -0.00024 0.00000 0.15413 0.15440 0.19476 D19 -0.59680 0.00098 0.00000 0.02276 0.02295 -0.57386 D20 2.74497 0.00047 0.00000 0.05519 0.05486 2.79983 D21 2.94600 0.00023 0.00000 0.06251 0.06321 3.00921 D22 0.00459 -0.00027 0.00000 0.09493 0.09512 0.09971 D23 1.21435 -0.00164 0.00000 -0.01601 -0.01625 1.19810 D24 -1.72706 -0.00214 0.00000 0.01641 0.01566 -1.71140 D25 -0.86618 -0.00203 0.00000 -0.08056 -0.08070 -0.94688 D26 -3.00243 -0.00032 0.00000 -0.04456 -0.04440 -3.04683 D27 1.05657 -0.00025 0.00000 -0.07346 -0.07395 0.98262 D28 1.19863 -0.00159 0.00000 -0.08054 -0.08080 1.11783 D29 -0.93762 0.00012 0.00000 -0.04454 -0.04450 -0.98212 D30 3.12138 0.00019 0.00000 -0.07344 -0.07405 3.04733 D31 -2.99289 -0.00043 0.00000 -0.05805 -0.05742 -3.05031 D32 1.15405 0.00127 0.00000 -0.02205 -0.02113 1.13292 D33 -1.07014 0.00134 0.00000 -0.05095 -0.05067 -1.12081 D34 2.94416 -0.00016 0.00000 -0.10361 -0.10324 2.84092 D35 0.78314 -0.00024 0.00000 -0.10552 -0.10512 0.67802 D36 -1.23257 -0.00009 0.00000 -0.11125 -0.11126 -1.34383 D37 -0.59585 0.00063 0.00000 -0.07814 -0.07734 -0.67319 D38 -2.75687 0.00055 0.00000 -0.08006 -0.07921 -2.83608 D39 1.51060 0.00069 0.00000 -0.08579 -0.08535 1.42525 D40 1.13513 -0.00040 0.00000 -0.10203 -0.10157 1.03355 D41 -1.02589 -0.00047 0.00000 -0.10394 -0.10345 -1.12934 D42 -3.04160 -0.00033 0.00000 -0.10968 -0.10959 3.13199 D43 -2.73465 -0.00011 0.00000 0.00044 -0.00003 -2.73468 D44 0.60071 -0.00051 0.00000 -0.00197 -0.00198 0.59873 D45 -0.01186 0.00083 0.00000 0.02171 0.02195 0.01010 D46 -2.95969 0.00043 0.00000 0.01931 0.02001 -2.93968 D47 1.73928 0.00180 0.00000 0.03014 0.03039 1.76968 D48 -1.20855 0.00140 0.00000 0.02773 0.02845 -1.18010 D49 0.86847 -0.00008 0.00000 -0.02805 -0.02737 0.84110 D50 -1.09410 0.00124 0.00000 -0.04744 -0.04653 -1.14063 D51 2.97150 0.00050 0.00000 -0.03940 -0.03895 2.93255 D52 -1.18234 -0.00090 0.00000 -0.03685 -0.03654 -1.21888 D53 3.13828 0.00041 0.00000 -0.05624 -0.05570 3.08257 D54 0.92069 -0.00032 0.00000 -0.04820 -0.04812 0.87257 D55 2.98803 -0.00142 0.00000 -0.06875 -0.06824 2.91979 D56 1.02546 -0.00010 0.00000 -0.08814 -0.08740 0.93806 D57 -1.19213 -0.00084 0.00000 -0.08009 -0.07982 -1.27194 D58 0.00542 -0.00002 0.00000 0.03119 0.03093 0.03635 D59 2.95028 -0.00008 0.00000 -0.00695 -0.00764 2.94263 D60 -2.94887 0.00043 0.00000 0.04044 0.04068 -2.90819 D61 -0.00401 0.00036 0.00000 0.00229 0.00210 -0.00191 D62 3.04988 0.00105 0.00000 -0.05145 -0.05220 2.99768 D63 -0.06015 0.00088 0.00000 -0.03280 -0.03322 -0.09337 D64 -3.09707 -0.00040 0.00000 0.07422 0.07455 -3.02251 D65 0.04759 -0.00062 0.00000 0.05564 0.05596 0.10355 D66 1.97379 0.00044 0.00000 0.00558 0.00447 1.97826 D67 -2.61464 -0.00140 0.00000 0.04382 0.04330 -2.57135 D68 0.04958 -0.00075 0.00000 -0.00326 -0.00289 0.04669 D69 -1.12756 0.00019 0.00000 0.02901 0.02813 -1.09944 D70 0.56718 -0.00166 0.00000 0.06725 0.06695 0.63413 D71 -3.05178 -0.00100 0.00000 0.02017 0.02077 -3.03101 D72 -1.98025 -0.00001 0.00000 -0.08880 -0.08796 -2.06821 D73 -0.01656 0.00017 0.00000 -0.05802 -0.05808 -0.07463 D74 2.63311 0.00070 0.00000 -0.02320 -0.02306 2.61005 D75 1.16522 -0.00029 0.00000 -0.11230 -0.11168 1.05354 D76 3.12891 -0.00011 0.00000 -0.08152 -0.08180 3.04711 D77 -0.50461 0.00042 0.00000 -0.04670 -0.04678 -0.55139 D78 0.02818 -0.00111 0.00000 0.07869 0.07998 0.10816 D79 -1.85448 0.00034 0.00000 0.04772 0.04829 -1.80620 D80 1.81180 -0.00026 0.00000 0.01470 0.01508 1.82688 D81 1.86317 -0.00111 0.00000 0.06709 0.06795 1.93112 D82 -0.01950 0.00034 0.00000 0.03613 0.03626 0.01676 D83 -2.63640 -0.00026 0.00000 0.00310 0.00305 -2.63335 D84 -1.77771 -0.00089 0.00000 0.00055 0.00122 -1.77649 D85 2.62281 0.00056 0.00000 -0.03042 -0.03047 2.59234 D86 0.00591 -0.00004 0.00000 -0.06344 -0.06368 -0.05777 Item Value Threshold Converged? Maximum Force 0.015390 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.334462 0.001800 NO RMS Displacement 0.076309 0.001200 NO Predicted change in Energy=-1.466799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602843 -0.865373 0.111057 2 6 0 -0.159869 -0.989138 0.483571 3 6 0 -1.091199 1.582011 0.442462 4 6 0 -2.142916 0.553241 0.201125 5 1 0 -1.753286 -1.256372 -0.933616 6 1 0 -2.200169 -1.540675 0.783150 7 1 0 -2.718817 0.806752 -0.729797 8 1 0 -2.864851 0.614787 1.063543 9 1 0 -1.377113 2.622634 0.224782 10 1 0 0.266048 -2.003777 0.401105 11 6 0 -0.054399 1.268574 1.305501 12 1 0 0.496020 2.082710 1.797206 13 6 0 0.408188 -0.066510 1.339249 14 1 0 1.340877 -0.322541 1.862918 15 8 0 -0.818508 -0.058988 -3.023764 16 6 0 0.066590 -0.873293 -2.286218 17 8 0 0.098006 -2.054678 -2.591216 18 6 0 -0.855743 1.213497 -2.407043 19 8 0 -1.676391 2.001129 -2.848396 20 6 0 0.713006 -0.041927 -1.229803 21 1 0 1.739392 -0.266748 -0.926916 22 6 0 0.152568 1.238318 -1.320399 23 1 0 0.646837 2.176432 -1.053353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495413 0.000000 3 C 2.522162 2.734936 0.000000 4 C 1.520611 2.528079 1.490879 0.000000 5 H 1.125546 2.149142 3.223099 2.171209 0.000000 6 H 1.124517 2.134658 3.331224 2.174055 1.796613 7 H 2.179090 3.353460 2.150432 1.123630 2.286979 8 H 2.165818 3.197792 2.113553 1.126385 2.953888 9 H 3.497154 3.820151 1.100921 2.206672 4.065720 10 H 2.207453 1.103494 3.834281 3.518727 2.533339 11 C 2.894496 2.404985 1.384931 2.468451 3.778255 12 H 3.992434 3.404714 2.145995 3.442489 4.864796 13 C 2.488149 1.380621 2.402084 2.861389 3.354647 14 H 3.468310 2.144571 3.400001 3.957949 4.273931 15 O 3.330546 3.687869 3.844731 3.539603 2.583845 16 C 2.921300 2.781444 3.848985 3.619915 2.299615 17 O 3.407288 3.264382 4.882921 4.429463 2.610022 18 C 3.349729 3.700201 2.882866 2.982497 3.012777 19 O 4.120753 4.726895 3.368658 3.407873 3.779366 20 C 2.799844 2.143542 2.947677 3.249318 2.764996 21 H 3.550532 2.473563 3.647650 4.125188 3.630180 22 C 3.091287 2.883312 2.184665 2.837889 3.163125 23 H 3.958471 3.610228 2.368875 3.462829 4.190355 6 7 8 9 10 6 H 0.000000 7 H 2.840496 0.000000 8 H 2.272980 1.809487 0.000000 9 H 4.280460 2.451290 2.635969 0.000000 10 H 2.538237 4.252932 4.135001 4.912713 0.000000 11 C 3.573381 3.384500 2.895621 2.179680 3.410117 12 H 4.628894 4.283572 3.740122 2.504528 4.324508 13 C 3.047283 3.849896 3.354544 3.414796 2.157156 14 H 3.897275 4.947584 4.382434 4.329551 2.473602 15 O 4.312421 3.102090 4.620343 4.249257 4.085118 16 C 3.873579 3.606035 4.693466 4.539923 2.922239 17 O 4.114870 4.425738 5.409420 5.655358 2.997468 18 C 4.423830 2.539614 4.054619 3.030511 4.415310 19 O 5.099691 2.646063 4.317134 3.149644 5.511043 20 C 3.845103 3.570388 4.300206 3.685689 2.590075 21 H 4.479660 4.589868 5.092945 4.403129 2.636598 22 C 4.205127 2.963092 3.895740 2.577565 3.672552 23 H 5.029421 3.648060 4.387703 2.434974 4.442364 11 12 13 14 15 11 C 0.000000 12 H 1.098888 0.000000 13 C 1.413355 2.199224 0.000000 14 H 2.188413 2.550164 1.099859 0.000000 15 O 4.592256 5.436599 4.532187 5.349024 0.000000 16 C 4.183619 5.059320 3.729825 4.375210 1.410838 17 O 5.123634 6.044390 4.415607 4.938050 2.238275 18 C 3.798442 4.500945 4.155796 5.041539 1.414549 19 O 4.519110 5.129098 5.114388 6.058038 2.238481 20 C 2.955349 3.704585 2.587189 3.168263 2.358839 21 H 3.249397 3.806149 2.635850 2.818705 3.314029 22 C 2.634218 3.248141 2.973491 3.739234 2.351051 23 H 2.623000 2.856085 3.288205 3.902716 3.320671 16 17 18 19 20 16 C 0.000000 17 O 1.220525 0.000000 18 C 2.284729 3.409475 0.000000 19 O 3.408273 4.434433 1.220090 0.000000 20 C 1.491655 2.506559 2.328724 3.535977 0.000000 21 H 2.239167 2.942913 3.334161 4.528016 1.093506 22 C 2.323596 3.530124 1.482600 2.502348 1.400473 23 H 3.340279 4.535254 2.239970 2.941139 2.226349 21 22 23 21 H 0.000000 22 C 2.222176 0.000000 23 H 2.679327 1.093468 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 0.835926 -0.653521 1.469064 2 6 0 1.226231 -1.409762 0.239421 3 6 0 1.509207 1.302078 0.025586 4 6 0 1.103034 0.841026 1.383958 5 1 0 -0.255690 -0.826007 1.682318 6 1 0 1.394328 -1.088191 2.343013 7 1 0 0.200148 1.414618 1.727954 8 1 0 1.946463 1.101402 2.083654 9 1 0 1.427023 2.384163 -0.159791 10 1 0 1.018360 -2.493247 0.262841 11 6 0 2.348918 0.489507 -0.717817 12 1 0 2.960745 0.938407 -1.512619 13 6 0 2.213710 -0.911243 -0.586702 14 1 0 2.722325 -1.590492 -1.286431 15 8 0 -2.138938 0.097440 0.173385 16 6 0 -1.495375 -1.089249 -0.236565 17 8 0 -1.956659 -2.133288 0.195733 18 6 0 -1.356728 1.191079 -0.265989 19 8 0 -1.708843 2.293570 0.120207 20 6 0 -0.319374 -0.728266 -1.080215 21 1 0 -0.022723 -1.393759 -1.895613 22 6 0 -0.250483 0.670301 -1.104508 23 1 0 0.154146 1.279635 -1.917318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223874 0.8889553 0.6784652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1464656348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 0.026567 0.002926 0.033477 Ang= 4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471182425964E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 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 0.001672909 -0.001647658 -0.002699515 2 6 -0.012694509 -0.006669880 -0.000674189 3 6 -0.007618567 -0.006598237 0.000164488 4 6 -0.000997066 0.000708265 -0.000984466 5 1 -0.001964358 -0.001191733 0.001192762 6 1 0.000531860 0.000690414 0.001057765 7 1 -0.000173937 -0.000565458 -0.000037050 8 1 -0.000777883 0.000403046 -0.000690479 9 1 0.000817510 0.000463456 0.000737811 10 1 0.000670127 0.000885660 -0.003119970 11 6 0.009177690 -0.009007246 0.002055853 12 1 0.002362105 -0.002677820 0.002578971 13 6 0.005101226 0.021060232 0.005533160 14 1 -0.000732595 0.002147777 0.003315603 15 8 -0.002573049 -0.000566656 0.001887611 16 6 -0.003163793 0.000582030 -0.000086180 17 8 0.002331293 0.001592902 -0.002411576 18 6 -0.001194633 -0.004413332 -0.002229000 19 8 0.001222978 0.000095945 -0.001180832 20 6 0.005994693 -0.006227011 -0.007447845 21 1 -0.001059618 -0.001073443 0.003413909 22 6 0.002296772 0.011821289 0.000471240 23 1 0.000770846 0.000187458 -0.000848072 ------------------------------------------------------------------- Cartesian Forces: Max 0.021060232 RMS 0.004512398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014947742 RMS 0.002195832 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 24 26 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 --- -0.06147 -0.00286 0.00211 0.00447 0.00910 Eigenvalues --- 0.01093 0.01260 0.01590 0.02158 0.02442 Eigenvalues --- 0.02523 0.02697 0.03145 0.03291 0.03442 Eigenvalues --- 0.03691 0.03742 0.03813 0.03830 0.04226 Eigenvalues --- 0.04398 0.04726 0.04976 0.05292 0.05562 Eigenvalues --- 0.06492 0.06765 0.07134 0.07359 0.08426 Eigenvalues --- 0.08807 0.09642 0.09850 0.10530 0.11474 Eigenvalues --- 0.13424 0.14247 0.15218 0.16773 0.22092 Eigenvalues --- 0.26279 0.27313 0.28943 0.30413 0.31368 Eigenvalues --- 0.31623 0.31967 0.32198 0.32268 0.32339 Eigenvalues --- 0.32875 0.33469 0.34303 0.36786 0.37447 Eigenvalues --- 0.40443 0.40855 0.40983 0.42857 0.47542 Eigenvalues --- 0.53578 1.10378 1.11504 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D85 D20 1 -0.55012 -0.53848 0.14884 -0.14536 -0.14536 D84 D70 D67 D83 R15 1 -0.13686 0.13503 0.13450 0.13157 -0.13118 RFO step: Lambda0=4.685993758D-07 Lambda=-5.00114062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06589366 RMS(Int)= 0.00312709 Iteration 2 RMS(Cart)= 0.00328510 RMS(Int)= 0.00082045 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00082032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82592 -0.00067 0.00000 -0.01158 -0.01126 2.81467 R2 2.87354 -0.00073 0.00000 0.00169 0.00183 2.87536 R3 2.12697 -0.00043 0.00000 -0.00177 -0.00177 2.12520 R4 2.12503 -0.00006 0.00000 0.00244 0.00244 2.12747 R5 2.08530 -0.00032 0.00000 -0.00215 -0.00215 2.08315 R6 2.60900 0.01495 0.00000 0.00012 0.00028 2.60928 R7 4.05071 0.00403 0.00000 0.15091 0.15029 4.20100 R8 2.81735 0.00107 0.00000 0.00772 0.00755 2.82490 R9 2.08044 0.00008 0.00000 0.00373 0.00373 2.08417 R10 2.61714 0.00825 0.00000 0.01387 0.01415 2.63129 R11 4.12842 0.00410 0.00000 -0.13957 -0.13932 3.98910 R12 2.12335 -0.00001 0.00000 -0.00069 -0.00069 2.12266 R13 2.12856 -0.00001 0.00000 0.00041 0.00041 2.12896 R14 2.07660 0.00035 0.00000 -0.00099 -0.00099 2.07560 R15 2.67085 -0.01441 0.00000 -0.00750 -0.00702 2.66383 R16 2.07843 0.00046 0.00000 -0.00065 -0.00065 2.07778 R17 2.66610 -0.00074 0.00000 0.00519 0.00502 2.67112 R18 2.67311 -0.00119 0.00000 -0.01042 -0.01101 2.66210 R19 2.30646 -0.00088 0.00000 0.00025 0.00025 2.30671 R20 2.81882 0.00142 0.00000 -0.01411 -0.01363 2.80519 R21 2.30564 -0.00033 0.00000 0.00061 0.00061 2.30625 R22 2.80171 0.00298 0.00000 0.01398 0.01378 2.81549 R23 2.06643 0.00017 0.00000 -0.00427 -0.00427 2.06216 R24 2.64651 0.00524 0.00000 0.00284 0.00269 2.64920 R25 2.06636 0.00030 0.00000 0.00319 0.00319 2.06955 A1 1.98796 -0.00092 0.00000 -0.00777 -0.00745 1.98051 A2 1.90862 0.00111 0.00000 0.00857 0.00869 1.91731 A3 1.89017 -0.00005 0.00000 -0.00591 -0.00638 1.88379 A4 1.90878 0.00036 0.00000 0.01320 0.01284 1.92163 A5 1.91366 -0.00004 0.00000 -0.00822 -0.00818 1.90548 A6 1.84951 -0.00043 0.00000 0.00051 0.00063 1.85013 A7 2.01520 -0.00108 0.00000 0.01422 0.01157 2.02677 A8 2.08990 0.00063 0.00000 0.01254 0.01178 2.10168 A9 1.72870 0.00210 0.00000 -0.02930 -0.02935 1.69935 A10 2.09667 0.00065 0.00000 0.01189 0.01059 2.10726 A11 1.76135 -0.00178 0.00000 -0.06366 -0.06301 1.69834 A12 1.60335 -0.00065 0.00000 0.00154 0.00151 1.60486 A13 2.02310 -0.00038 0.00000 -0.00873 -0.00905 2.01405 A14 2.06328 0.00136 0.00000 0.00415 0.00338 2.06665 A15 1.73396 0.00172 0.00000 0.02309 0.02276 1.75672 A16 2.13124 -0.00117 0.00000 -0.01581 -0.01625 2.11499 A17 1.70824 -0.00127 0.00000 0.00611 0.00645 1.71468 A18 1.61184 0.00013 0.00000 0.02407 0.02394 1.63578 A19 1.98537 -0.00050 0.00000 0.00209 0.00191 1.98728 A20 1.92138 -0.00014 0.00000 -0.00034 -0.00021 1.92118 A21 1.90071 0.00029 0.00000 0.00041 0.00034 1.90105 A22 1.91770 0.00112 0.00000 0.00908 0.00889 1.92659 A23 1.86554 -0.00039 0.00000 -0.00414 -0.00385 1.86169 A24 1.86869 -0.00039 0.00000 -0.00799 -0.00800 1.86069 A25 2.07847 0.00432 0.00000 0.02400 0.02366 2.10213 A26 2.06427 0.00030 0.00000 -0.00499 -0.00438 2.05989 A27 2.12377 -0.00439 0.00000 -0.01752 -0.01786 2.10591 A28 2.07350 -0.00074 0.00000 -0.00425 -0.00445 2.06905 A29 2.08110 0.00381 0.00000 0.02449 0.02366 2.10475 A30 2.10460 -0.00274 0.00000 -0.00613 -0.00720 2.09740 A31 1.88368 0.00041 0.00000 0.00294 0.00007 1.88375 A32 2.03106 -0.00120 0.00000 -0.00636 -0.00647 2.02459 A33 1.89697 0.00111 0.00000 0.00640 0.00491 1.90187 A34 2.35363 0.00012 0.00000 0.00320 0.00309 2.35672 A35 2.02719 -0.00110 0.00000 0.00698 0.00787 2.03506 A36 1.89305 0.00133 0.00000 0.00537 0.00334 1.89639 A37 2.36280 -0.00023 0.00000 -0.01198 -0.01108 2.35172 A38 1.71463 0.00220 0.00000 0.01651 0.01752 1.73215 A39 1.64082 -0.00072 0.00000 -0.10834 -0.10677 1.53405 A40 1.86785 -0.00136 0.00000 -0.01557 -0.01703 1.85082 A41 2.08098 0.00060 0.00000 0.03849 0.03632 2.11729 A42 1.86530 -0.00073 0.00000 0.00429 0.00324 1.86854 A43 2.19134 0.00025 0.00000 0.02543 0.02056 2.21191 A44 1.77916 0.00221 0.00000 -0.03923 -0.03782 1.74134 A45 1.89594 -0.00171 0.00000 0.01570 0.01425 1.91018 A46 1.49603 0.00055 0.00000 0.09426 0.09456 1.59060 A47 1.87997 -0.00206 0.00000 -0.00501 -0.00598 1.87398 A48 2.09529 0.00097 0.00000 -0.02280 -0.02287 2.07242 A49 2.19887 0.00078 0.00000 -0.01250 -0.01527 2.18360 D1 -3.11401 0.00040 0.00000 0.13434 0.13475 -2.97926 D2 0.44927 -0.00020 0.00000 0.03682 0.03677 0.48604 D3 -1.25082 -0.00083 0.00000 0.04955 0.05010 -1.20072 D4 -0.97266 0.00107 0.00000 0.15249 0.15277 -0.81988 D5 2.59062 0.00046 0.00000 0.05496 0.05480 2.64542 D6 0.89053 -0.00017 0.00000 0.06770 0.06813 0.95866 D7 1.03522 0.00112 0.00000 0.15442 0.15462 1.18984 D8 -1.68468 0.00051 0.00000 0.05690 0.05664 -1.62804 D9 2.89841 -0.00012 0.00000 0.06963 0.06997 2.96838 D10 0.15227 -0.00047 0.00000 -0.04265 -0.04225 0.11002 D11 2.31316 0.00053 0.00000 -0.02942 -0.02926 2.28391 D12 -1.92622 0.00014 0.00000 -0.03903 -0.03884 -1.96506 D13 -1.98899 -0.00154 0.00000 -0.05826 -0.05801 -2.04701 D14 0.17190 -0.00055 0.00000 -0.04504 -0.04501 0.12689 D15 2.21570 -0.00093 0.00000 -0.05464 -0.05460 2.16110 D16 2.27325 -0.00120 0.00000 -0.06173 -0.06137 2.21187 D17 -1.84904 -0.00021 0.00000 -0.04850 -0.04838 -1.89742 D18 0.19476 -0.00059 0.00000 -0.05811 -0.05796 0.13680 D19 -0.57386 -0.00015 0.00000 -0.00452 -0.00440 -0.57826 D20 2.79983 -0.00138 0.00000 -0.07080 -0.07107 2.72876 D21 3.00921 -0.00036 0.00000 -0.10720 -0.10717 2.90204 D22 0.09971 -0.00160 0.00000 -0.17347 -0.17384 -0.07413 D23 1.19810 0.00200 0.00000 -0.03577 -0.03600 1.16210 D24 -1.71140 0.00076 0.00000 -0.10204 -0.10267 -1.81407 D25 -0.94688 0.00143 0.00000 0.06634 0.06616 -0.88072 D26 -3.04683 0.00060 0.00000 0.04681 0.04739 -2.99944 D27 0.98262 0.00112 0.00000 0.07307 0.07153 1.05415 D28 1.11783 0.00042 0.00000 0.05432 0.05500 1.17282 D29 -0.98212 -0.00041 0.00000 0.03479 0.03623 -0.94589 D30 3.04733 0.00011 0.00000 0.06105 0.06037 3.10769 D31 -3.05031 0.00065 0.00000 0.05708 0.05754 -2.99277 D32 1.13292 -0.00018 0.00000 0.03755 0.03878 1.17170 D33 -1.12081 0.00034 0.00000 0.06381 0.06291 -1.05790 D34 2.84092 0.00053 0.00000 0.08430 0.08435 2.92527 D35 0.67802 0.00022 0.00000 0.07619 0.07625 0.75428 D36 -1.34383 0.00032 0.00000 0.08324 0.08330 -1.26053 D37 -0.67319 -0.00028 0.00000 0.02539 0.02553 -0.64766 D38 -2.83608 -0.00058 0.00000 0.01728 0.01744 -2.81864 D39 1.42525 -0.00049 0.00000 0.02433 0.02448 1.44973 D40 1.03355 0.00117 0.00000 0.06733 0.06740 1.10095 D41 -1.12934 0.00086 0.00000 0.05922 0.05930 -1.07004 D42 3.13199 0.00096 0.00000 0.06627 0.06634 -3.08485 D43 -2.73468 0.00092 0.00000 0.01313 0.01295 -2.72173 D44 0.59873 0.00012 0.00000 0.00670 0.00666 0.60539 D45 0.01010 0.00029 0.00000 -0.04767 -0.04744 -0.03735 D46 -2.93968 -0.00051 0.00000 -0.05409 -0.05373 -2.99341 D47 1.76968 -0.00134 0.00000 -0.02737 -0.02737 1.74230 D48 -1.18010 -0.00213 0.00000 -0.03380 -0.03366 -1.21376 D49 0.84110 -0.00181 0.00000 0.03305 0.03310 0.87420 D50 -1.14063 0.00013 0.00000 0.05077 0.05198 -1.08865 D51 2.93255 -0.00063 0.00000 0.02729 0.02619 2.95873 D52 -1.21888 -0.00150 0.00000 0.03492 0.03502 -1.18386 D53 3.08257 0.00044 0.00000 0.05264 0.05390 3.13647 D54 0.87257 -0.00032 0.00000 0.02916 0.02810 0.90067 D55 2.91979 -0.00016 0.00000 0.04558 0.04579 2.96559 D56 0.93806 0.00179 0.00000 0.06330 0.06468 1.00274 D57 -1.27194 0.00102 0.00000 0.03983 0.03888 -1.23306 D58 0.03635 -0.00015 0.00000 -0.02157 -0.02151 0.01484 D59 2.94263 0.00201 0.00000 0.04981 0.04909 2.99172 D60 -2.90819 -0.00199 0.00000 -0.03300 -0.03261 -2.94081 D61 -0.00191 0.00017 0.00000 0.03839 0.03799 0.03608 D62 2.99768 0.00116 0.00000 0.16503 0.16442 -3.12109 D63 -0.09337 0.00065 0.00000 0.11143 0.11121 0.01784 D64 -3.02251 -0.00061 0.00000 -0.14458 -0.14424 3.11643 D65 0.10355 -0.00038 0.00000 -0.12486 -0.12440 -0.02085 D66 1.97826 -0.00152 0.00000 -0.06427 -0.06522 1.91305 D67 -2.57135 -0.00092 0.00000 -0.17214 -0.17252 -2.74387 D68 0.04669 -0.00069 0.00000 -0.05488 -0.05440 -0.00770 D69 -1.09944 -0.00213 0.00000 -0.13167 -0.13249 -1.23193 D70 0.63413 -0.00153 0.00000 -0.23954 -0.23980 0.39434 D71 -3.03101 -0.00130 0.00000 -0.12228 -0.12168 3.13050 D72 -2.06821 0.00173 0.00000 0.09261 0.09346 -1.97475 D73 -0.07463 0.00004 0.00000 0.09077 0.09076 0.01613 D74 2.61005 -0.00043 0.00000 0.00982 0.00996 2.62001 D75 1.05354 0.00201 0.00000 0.11813 0.11874 1.17228 D76 3.04711 0.00032 0.00000 0.11628 0.11604 -3.12003 D77 -0.55139 -0.00016 0.00000 0.03534 0.03524 -0.51615 D78 0.10816 -0.00050 0.00000 -0.07607 -0.07571 0.03245 D79 -1.80620 -0.00128 0.00000 -0.03577 -0.03583 -1.84203 D80 1.82688 -0.00077 0.00000 0.05457 0.05381 1.88068 D81 1.93112 0.00114 0.00000 -0.06204 -0.06163 1.86949 D82 0.01676 0.00036 0.00000 -0.02175 -0.02175 -0.00499 D83 -2.63335 0.00087 0.00000 0.06860 0.06789 -2.56546 D84 -1.77649 0.00150 0.00000 0.06915 0.07044 -1.70605 D85 2.59234 0.00071 0.00000 0.10945 0.11032 2.70266 D86 -0.05777 0.00123 0.00000 0.19979 0.19996 0.14218 Item Value Threshold Converged? Maximum Force 0.014948 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.250568 0.001800 NO RMS Displacement 0.066039 0.001200 NO Predicted change in Energy=-4.157318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586580 -0.911524 0.155801 2 6 0 -0.152156 -1.005975 0.545657 3 6 0 -1.071071 1.552901 0.381767 4 6 0 -2.119401 0.513677 0.145825 5 1 0 -1.741072 -1.388967 -0.850642 6 1 0 -2.185273 -1.525044 0.885597 7 1 0 -2.661195 0.716021 -0.817106 8 1 0 -2.877454 0.626100 0.971624 9 1 0 -1.378200 2.590986 0.170980 10 1 0 0.322377 -1.992380 0.415226 11 6 0 -0.052611 1.272522 1.288941 12 1 0 0.489034 2.087929 1.787069 13 6 0 0.411072 -0.055932 1.374341 14 1 0 1.303829 -0.292358 1.971017 15 8 0 -0.949998 -0.010450 -2.952529 16 6 0 0.002373 -0.833591 -2.309573 17 8 0 0.073915 -1.983859 -2.711776 18 6 0 -0.870265 1.274048 -2.379633 19 8 0 -1.613046 2.125318 -2.841180 20 6 0 0.699861 -0.040456 -1.266495 21 1 0 1.688946 -0.325425 -0.904110 22 6 0 0.161847 1.253511 -1.305343 23 1 0 0.716501 2.173015 -1.090311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489457 0.000000 3 C 2.527885 2.723804 0.000000 4 C 1.521577 2.517789 1.494875 0.000000 5 H 1.124610 2.149648 3.259190 2.180857 0.000000 6 H 1.125808 2.125690 3.311954 2.169790 1.797320 7 H 2.179506 3.334317 2.160130 1.123263 2.297547 8 H 2.167074 3.205053 2.114216 1.126600 2.944913 9 H 3.508736 3.818599 1.102896 2.205725 4.124975 10 H 2.208997 1.102355 3.809439 3.509299 2.494865 11 C 2.899504 2.398735 1.392421 2.480763 3.809494 12 H 3.995738 3.394771 2.166807 3.460619 4.900989 13 C 2.491484 1.380770 2.402143 2.870017 3.370349 14 H 3.468839 2.158887 3.401594 3.962263 4.293685 15 O 3.298316 3.723563 3.684597 3.352911 2.635154 16 C 2.934095 2.864600 3.753790 3.513693 2.340197 17 O 3.482836 3.408553 4.836288 4.383402 2.666813 18 C 3.423194 3.777765 2.782699 2.918294 3.191828 19 O 4.266732 4.838373 3.317949 3.431614 4.040894 20 C 2.830106 2.223073 2.896853 3.201555 2.819498 21 H 3.492277 2.440211 3.577608 4.038560 3.591519 22 C 3.143137 2.937698 2.110938 2.803094 3.287939 23 H 4.046153 3.679257 2.397283 3.510523 4.334145 6 7 8 9 10 6 H 0.000000 7 H 2.854483 0.000000 8 H 2.261401 1.803998 0.000000 9 H 4.254850 2.477476 2.597994 0.000000 10 H 2.593831 4.213760 4.171922 4.894779 0.000000 11 C 3.540806 3.398506 2.915183 2.178387 3.400526 12 H 4.584555 4.311358 3.759672 2.520192 4.307974 13 C 3.022940 3.851905 3.382566 3.414051 2.162775 14 H 3.856357 4.950947 4.396076 4.329790 2.504757 15 O 4.307101 2.831251 4.418060 4.087436 4.109594 16 C 3.933576 3.423938 4.603299 4.448242 2.978209 17 O 4.272650 4.284852 5.393506 5.598940 3.136870 18 C 4.497320 2.441375 3.959743 2.915125 4.461298 19 O 5.247995 2.679852 4.287639 3.056977 5.595129 20 C 3.893521 3.474322 4.272079 3.648172 2.603975 21 H 4.433025 4.473914 5.027503 4.366767 2.527231 22 C 4.246123 2.914934 3.849100 2.517958 3.677218 23 H 5.099034 3.688672 4.422785 2.480590 4.446626 11 12 13 14 15 11 C 0.000000 12 H 1.098362 0.000000 13 C 1.409640 2.184619 0.000000 14 H 2.180369 2.522597 1.099516 0.000000 15 O 4.521215 5.379386 4.536120 5.422224 0.000000 16 C 4.169897 5.055155 3.787217 4.506681 1.413494 17 O 5.160016 6.082055 4.530666 5.128588 2.236226 18 C 3.758590 4.457746 4.183658 5.109645 1.408723 19 O 4.496679 5.083387 5.159992 6.124586 2.239092 20 C 2.969912 3.728099 2.656624 3.302985 2.359163 21 H 3.224272 3.808741 2.626200 2.900993 3.355482 22 C 2.603202 3.219676 2.992901 3.798469 2.355211 23 H 2.657680 2.887611 3.337064 3.974260 3.318522 16 17 18 19 20 16 C 0.000000 17 O 1.220657 0.000000 18 C 2.282224 3.408190 0.000000 19 O 3.412818 4.443863 1.220413 0.000000 20 C 1.484441 2.501492 2.330729 3.538326 0.000000 21 H 2.253462 2.937072 3.359323 4.545496 1.091246 22 C 2.321616 3.530772 1.489892 2.503815 1.401899 23 H 3.322086 4.507956 2.233454 2.914551 2.220534 21 22 23 21 H 0.000000 22 C 2.232948 0.000000 23 H 2.687475 1.095156 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 0.919470 -0.724879 1.451974 2 6 0 1.382278 -1.373034 0.193331 3 6 0 1.358272 1.348018 0.073297 4 6 0 0.985845 0.794701 1.411127 5 1 0 -0.127050 -1.059738 1.691583 6 1 0 1.565988 -1.100781 2.293494 7 1 0 0.011451 1.232663 1.758209 8 1 0 1.773193 1.145629 2.136496 9 1 0 1.208614 2.433987 -0.047756 10 1 0 1.205641 -2.458158 0.112752 11 6 0 2.298481 0.660411 -0.689619 12 1 0 2.886301 1.185750 -1.454397 13 6 0 2.310496 -0.747196 -0.614917 14 1 0 2.937710 -1.331789 -1.303240 15 8 0 -2.071351 0.016439 0.275400 16 6 0 -1.438579 -1.135366 -0.245089 17 8 0 -1.921016 -2.206668 0.085926 18 6 0 -1.400309 1.146498 -0.231721 19 8 0 -1.838426 2.236408 0.099276 20 6 0 -0.301010 -0.715613 -1.101424 21 1 0 0.094809 -1.370279 -1.879600 22 6 0 -0.273498 0.685975 -1.090786 23 1 0 0.041014 1.316196 -1.929398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207858 0.8865461 0.6768773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0147050902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 -0.017503 0.001163 -0.025971 Ang= -3.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493314181103E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9990 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 0.000415025 -0.000218260 -0.000565935 2 6 -0.005151741 -0.004991271 -0.005141169 3 6 -0.005066714 -0.004052360 0.002264251 4 6 -0.000416814 0.001382214 0.000819569 5 1 -0.001206448 -0.000277103 0.000488787 6 1 0.000518032 0.000178086 0.000481862 7 1 0.000263220 -0.000080765 -0.000116062 8 1 -0.000481118 -0.000036641 -0.000527360 9 1 0.000960669 -0.000108927 0.000091420 10 1 -0.000679665 -0.000271186 0.000447739 11 6 0.004476909 -0.008567403 0.001114290 12 1 0.000577952 -0.000699701 0.001397360 13 6 0.001243842 0.015491435 0.005017938 14 1 0.000593367 0.001082095 -0.000064494 15 8 0.000121312 -0.000162940 -0.000577539 16 6 -0.000313100 -0.000618973 -0.001188052 17 8 -0.000193853 0.000567171 -0.000162394 18 6 -0.001155765 -0.002685171 -0.001366333 19 8 0.000300885 -0.000947817 -0.000140833 20 6 0.000754141 -0.005421383 0.000512442 21 1 0.000203728 -0.000090688 -0.000831024 22 6 0.004436739 0.010276016 -0.003844820 23 1 -0.000200605 0.000253573 0.001890356 ------------------------------------------------------------------- Cartesian Forces: Max 0.015491435 RMS 0.003156458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010092821 RMS 0.001441312 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 16 22 23 26 28 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 --- -0.06132 0.00128 0.00324 0.00757 0.00841 Eigenvalues --- 0.01100 0.01267 0.01575 0.02196 0.02449 Eigenvalues --- 0.02570 0.02714 0.03203 0.03293 0.03449 Eigenvalues --- 0.03701 0.03745 0.03797 0.03881 0.04268 Eigenvalues --- 0.04368 0.04672 0.04960 0.05310 0.05667 Eigenvalues --- 0.06519 0.06743 0.07133 0.07360 0.08523 Eigenvalues --- 0.08862 0.09679 0.09914 0.10578 0.11485 Eigenvalues --- 0.13528 0.14396 0.15239 0.16791 0.22803 Eigenvalues --- 0.26314 0.27450 0.28953 0.30844 0.31402 Eigenvalues --- 0.31683 0.32026 0.32216 0.32275 0.32345 Eigenvalues --- 0.32875 0.33578 0.34413 0.36866 0.37465 Eigenvalues --- 0.40454 0.40924 0.41523 0.43482 0.47611 Eigenvalues --- 0.53618 1.10382 1.11510 Eigenvectors required to have negative eigenvalues: R11 R7 D43 D85 D20 1 0.55486 0.53369 -0.14803 0.14729 0.14695 D84 D70 D67 D83 R15 1 0.14141 -0.13845 -0.13519 -0.13272 0.12905 RFO step: Lambda0=2.656996743D-06 Lambda=-1.83730036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02261166 RMS(Int)= 0.00040743 Iteration 2 RMS(Cart)= 0.00043981 RMS(Int)= 0.00016287 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81467 -0.00026 0.00000 0.00076 0.00070 2.81536 R2 2.87536 -0.00055 0.00000 0.00155 0.00130 2.87667 R3 2.12520 -0.00015 0.00000 -0.00079 -0.00079 2.12441 R4 2.12747 -0.00006 0.00000 0.00051 0.00051 2.12797 R5 2.08315 -0.00010 0.00000 -0.00032 -0.00032 2.08283 R6 2.60928 0.00958 0.00000 0.02534 0.02540 2.63468 R7 4.20100 0.00183 0.00000 -0.06781 -0.06779 4.13321 R8 2.82490 -0.00057 0.00000 -0.00991 -0.01005 2.81486 R9 2.08417 -0.00039 0.00000 -0.00112 -0.00112 2.08306 R10 2.63129 0.00319 0.00000 0.00415 0.00427 2.63557 R11 3.98910 0.00420 0.00000 0.08229 0.08231 4.07141 R12 2.12266 -0.00004 0.00000 0.00090 0.00090 2.12356 R13 2.12896 -0.00007 0.00000 -0.00059 -0.00059 2.12838 R14 2.07560 0.00040 0.00000 0.00254 0.00254 2.07814 R15 2.66383 -0.01009 0.00000 -0.02440 -0.02422 2.63962 R16 2.07778 0.00021 0.00000 0.00042 0.00042 2.07821 R17 2.67112 -0.00061 0.00000 -0.00606 -0.00613 2.66499 R18 2.66210 0.00002 0.00000 0.00135 0.00132 2.66342 R19 2.30671 -0.00049 0.00000 -0.00009 -0.00009 2.30662 R20 2.80519 0.00119 0.00000 0.00461 0.00461 2.80980 R21 2.30625 -0.00079 0.00000 0.00010 0.00010 2.30635 R22 2.81549 0.00234 0.00000 -0.00018 -0.00013 2.81535 R23 2.06216 -0.00007 0.00000 0.00149 0.00149 2.06365 R24 2.64920 0.00467 0.00000 0.01549 0.01561 2.66482 R25 2.06955 0.00048 0.00000 -0.00405 -0.00405 2.06549 A1 1.98051 -0.00063 0.00000 0.00139 0.00105 1.98156 A2 1.91731 0.00061 0.00000 0.00565 0.00582 1.92312 A3 1.88379 0.00005 0.00000 -0.00726 -0.00721 1.87659 A4 1.92163 0.00027 0.00000 -0.00201 -0.00206 1.91957 A5 1.90548 -0.00005 0.00000 0.00045 0.00068 1.90616 A6 1.85013 -0.00022 0.00000 0.00166 0.00162 1.85176 A7 2.02677 -0.00027 0.00000 -0.00309 -0.00352 2.02325 A8 2.10168 -0.00050 0.00000 -0.00656 -0.00700 2.09467 A9 1.69935 0.00220 0.00000 0.03218 0.03234 1.73168 A10 2.10726 0.00059 0.00000 -0.00364 -0.00373 2.10353 A11 1.69834 -0.00079 0.00000 0.00323 0.00329 1.70164 A12 1.60486 -0.00082 0.00000 0.00542 0.00535 1.61021 A13 2.01405 -0.00040 0.00000 0.00948 0.00939 2.02344 A14 2.06665 0.00073 0.00000 0.01772 0.01760 2.08425 A15 1.75672 0.00179 0.00000 -0.00230 -0.00226 1.75446 A16 2.11499 -0.00046 0.00000 -0.01469 -0.01496 2.10003 A17 1.71468 -0.00094 0.00000 -0.01465 -0.01469 1.69999 A18 1.63578 -0.00048 0.00000 -0.01180 -0.01183 1.62396 A19 1.98728 -0.00015 0.00000 -0.00693 -0.00738 1.97991 A20 1.92118 -0.00013 0.00000 -0.00001 0.00005 1.92122 A21 1.90105 0.00013 0.00000 0.00304 0.00324 1.90430 A22 1.92659 0.00045 0.00000 -0.00105 -0.00097 1.92561 A23 1.86169 -0.00018 0.00000 0.00817 0.00836 1.87004 A24 1.86069 -0.00013 0.00000 -0.00266 -0.00273 1.85796 A25 2.10213 0.00107 0.00000 0.00724 0.00725 2.10937 A26 2.05989 0.00079 0.00000 -0.00041 -0.00045 2.05945 A27 2.10591 -0.00175 0.00000 -0.00498 -0.00499 2.10092 A28 2.06905 -0.00032 0.00000 -0.00580 -0.00589 2.06316 A29 2.10475 0.00120 0.00000 0.00143 0.00145 2.10621 A30 2.09740 -0.00080 0.00000 0.00324 0.00329 2.10069 A31 1.88375 0.00050 0.00000 -0.00038 -0.00042 1.88333 A32 2.02459 -0.00059 0.00000 0.00170 0.00169 2.02628 A33 1.90187 0.00037 0.00000 0.00021 0.00022 1.90209 A34 2.35672 0.00023 0.00000 -0.00190 -0.00191 2.35482 A35 2.03506 -0.00129 0.00000 -0.00884 -0.00888 2.02618 A36 1.89639 0.00116 0.00000 0.00822 0.00830 1.90470 A37 2.35172 0.00013 0.00000 0.00063 0.00059 2.35230 A38 1.73215 0.00126 0.00000 0.00209 0.00207 1.73422 A39 1.53405 0.00010 0.00000 0.02306 0.02327 1.55733 A40 1.85082 -0.00089 0.00000 0.01586 0.01582 1.86665 A41 2.11729 -0.00041 0.00000 -0.01195 -0.01231 2.10499 A42 1.86854 0.00020 0.00000 0.00247 0.00246 1.87101 A43 2.21191 0.00002 0.00000 -0.00979 -0.01053 2.20138 A44 1.74134 0.00199 0.00000 0.00249 0.00231 1.74366 A45 1.91018 -0.00153 0.00000 -0.02692 -0.02701 1.88317 A46 1.59060 -0.00033 0.00000 -0.02003 -0.01983 1.57077 A47 1.87398 -0.00222 0.00000 -0.01032 -0.01044 1.86354 A48 2.07242 0.00133 0.00000 0.02586 0.02560 2.09802 A49 2.18360 0.00105 0.00000 0.01286 0.01197 2.19557 D1 -2.97926 -0.00068 0.00000 0.00340 0.00360 -2.97566 D2 0.48604 -0.00021 0.00000 0.04794 0.04802 0.53407 D3 -1.20072 -0.00047 0.00000 0.02336 0.02367 -1.17705 D4 -0.81988 -0.00033 0.00000 0.00609 0.00613 -0.81375 D5 2.64542 0.00015 0.00000 0.05062 0.05055 2.69598 D6 0.95866 -0.00012 0.00000 0.02604 0.02620 0.98486 D7 1.18984 -0.00025 0.00000 0.00704 0.00713 1.19696 D8 -1.62804 0.00023 0.00000 0.05158 0.05155 -1.57649 D9 2.96838 -0.00004 0.00000 0.02700 0.02719 2.99557 D10 0.11002 -0.00039 0.00000 -0.05915 -0.05906 0.05096 D11 2.28391 0.00000 0.00000 -0.06573 -0.06578 2.21813 D12 -1.96506 -0.00015 0.00000 -0.06719 -0.06716 -2.03223 D13 -2.04701 -0.00093 0.00000 -0.06602 -0.06587 -2.11288 D14 0.12689 -0.00054 0.00000 -0.07261 -0.07260 0.05429 D15 2.16110 -0.00069 0.00000 -0.07406 -0.07398 2.08712 D16 2.21187 -0.00078 0.00000 -0.06715 -0.06706 2.14481 D17 -1.89742 -0.00039 0.00000 -0.07373 -0.07378 -1.97120 D18 0.13680 -0.00054 0.00000 -0.07519 -0.07517 0.06163 D19 -0.57826 -0.00001 0.00000 -0.01233 -0.01217 -0.59043 D20 2.72876 -0.00043 0.00000 -0.00492 -0.00483 2.72392 D21 2.90204 0.00065 0.00000 0.03420 0.03431 2.93635 D22 -0.07413 0.00023 0.00000 0.04160 0.04165 -0.03248 D23 1.16210 0.00200 0.00000 0.02761 0.02773 1.18983 D24 -1.81407 0.00158 0.00000 0.03502 0.03506 -1.77900 D25 -0.88072 -0.00031 0.00000 -0.00482 -0.00476 -0.88548 D26 -2.99944 0.00002 0.00000 0.00331 0.00349 -2.99594 D27 1.05415 0.00012 0.00000 0.00311 0.00328 1.05743 D28 1.17282 -0.00029 0.00000 -0.00048 -0.00041 1.17241 D29 -0.94589 0.00004 0.00000 0.00765 0.00785 -0.93804 D30 3.10769 0.00014 0.00000 0.00746 0.00763 3.11532 D31 -2.99277 0.00008 0.00000 -0.00287 -0.00286 -2.99563 D32 1.17170 0.00041 0.00000 0.00526 0.00539 1.17710 D33 -1.05790 0.00051 0.00000 0.00506 0.00518 -1.05272 D34 2.92527 0.00015 0.00000 0.00961 0.00936 2.93463 D35 0.75428 0.00007 0.00000 0.01567 0.01556 0.76984 D36 -1.26053 0.00009 0.00000 0.01483 0.01465 -1.24588 D37 -0.64766 -0.00029 0.00000 0.03480 0.03482 -0.61284 D38 -2.81864 -0.00037 0.00000 0.04086 0.04102 -2.77762 D39 1.44973 -0.00035 0.00000 0.04001 0.04011 1.48984 D40 1.10095 0.00039 0.00000 0.02472 0.02458 1.12553 D41 -1.07004 0.00031 0.00000 0.03078 0.03079 -1.03925 D42 -3.08485 0.00034 0.00000 0.02994 0.02987 -3.05498 D43 -2.72173 0.00088 0.00000 0.01326 0.01330 -2.70844 D44 0.60539 0.00042 0.00000 0.00268 0.00260 0.60799 D45 -0.03735 0.00046 0.00000 0.04677 0.04659 0.00924 D46 -2.99341 -0.00001 0.00000 0.03619 0.03589 -2.95752 D47 1.74230 -0.00105 0.00000 0.01908 0.01932 1.76162 D48 -1.21376 -0.00152 0.00000 0.00850 0.00862 -1.20514 D49 0.87420 -0.00187 0.00000 -0.01578 -0.01575 0.85845 D50 -1.08865 0.00020 0.00000 0.00350 0.00350 -1.08515 D51 2.95873 -0.00034 0.00000 0.00675 0.00656 2.96529 D52 -1.18386 -0.00165 0.00000 -0.02090 -0.02083 -1.20470 D53 3.13647 0.00043 0.00000 -0.00161 -0.00159 3.13489 D54 0.90067 -0.00012 0.00000 0.00164 0.00148 0.90215 D55 2.96559 -0.00091 0.00000 -0.00088 -0.00094 2.96464 D56 1.00274 0.00116 0.00000 0.01841 0.01830 1.02104 D57 -1.23306 0.00062 0.00000 0.02166 0.02137 -1.21170 D58 0.01484 -0.00013 0.00000 -0.00880 -0.00875 0.00609 D59 2.99172 0.00049 0.00000 -0.01634 -0.01624 2.97548 D60 -2.94081 -0.00091 0.00000 -0.02076 -0.02075 -2.96156 D61 0.03608 -0.00030 0.00000 -0.02831 -0.02824 0.00784 D62 -3.12109 -0.00022 0.00000 -0.00419 -0.00419 -3.12529 D63 0.01784 -0.00026 0.00000 -0.00297 -0.00297 0.01487 D64 3.11643 0.00047 0.00000 0.01101 0.01110 3.12754 D65 -0.02085 0.00046 0.00000 0.00924 0.00931 -0.01154 D66 1.91305 -0.00049 0.00000 0.01376 0.01375 1.92680 D67 -2.74387 0.00032 0.00000 0.04007 0.04005 -2.70382 D68 -0.00770 -0.00007 0.00000 -0.00495 -0.00496 -0.01266 D69 -1.23193 -0.00054 0.00000 0.01532 0.01532 -1.21661 D70 0.39434 0.00027 0.00000 0.04163 0.04162 0.43596 D71 3.13050 -0.00012 0.00000 -0.00339 -0.00339 3.12711 D72 -1.97475 0.00104 0.00000 0.01938 0.01942 -1.95532 D73 0.01613 -0.00054 0.00000 -0.01253 -0.01252 0.00360 D74 2.62001 -0.00003 0.00000 0.03513 0.03526 2.65527 D75 1.17228 0.00104 0.00000 0.01717 0.01718 1.18946 D76 -3.12003 -0.00054 0.00000 -0.01473 -0.01476 -3.13480 D77 -0.51615 -0.00003 0.00000 0.03292 0.03302 -0.48313 D78 0.03245 -0.00019 0.00000 -0.01295 -0.01280 0.01965 D79 -1.84203 -0.00076 0.00000 0.00083 0.00071 -1.84132 D80 1.88068 -0.00132 0.00000 -0.05504 -0.05523 1.82546 D81 1.86949 0.00093 0.00000 -0.00339 -0.00316 1.86633 D82 -0.00499 0.00036 0.00000 0.01039 0.01035 0.00536 D83 -2.56546 -0.00019 0.00000 -0.04548 -0.04558 -2.61104 D84 -1.70605 0.00039 0.00000 -0.05198 -0.05163 -1.75768 D85 2.70266 -0.00018 0.00000 -0.03820 -0.03812 2.66453 D86 0.14218 -0.00073 0.00000 -0.09407 -0.09406 0.04813 Item Value Threshold Converged? Maximum Force 0.010093 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.099951 0.001800 NO RMS Displacement 0.022597 0.001200 NO Predicted change in Energy=-1.025032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593753 -0.912153 0.170720 2 6 0 -0.147362 -0.995160 0.518062 3 6 0 -1.089737 1.543791 0.403912 4 6 0 -2.131897 0.511580 0.144628 5 1 0 -1.784832 -1.413261 -0.817301 6 1 0 -2.161559 -1.508955 0.938489 7 1 0 -2.644921 0.712193 -0.834838 8 1 0 -2.916679 0.623819 0.944656 9 1 0 -1.381761 2.586341 0.196813 10 1 0 0.322783 -1.983884 0.390762 11 6 0 -0.059118 1.266316 1.301672 12 1 0 0.470208 2.078248 1.821226 13 6 0 0.422943 -0.043293 1.362172 14 1 0 1.332005 -0.275036 1.936045 15 8 0 -0.935682 -0.007871 -2.966490 16 6 0 -0.002041 -0.837456 -2.311579 17 8 0 0.060135 -1.991127 -2.705364 18 6 0 -0.848469 1.277745 -2.395482 19 8 0 -1.588972 2.125749 -2.866737 20 6 0 0.695764 -0.046779 -1.263385 21 1 0 1.694049 -0.331551 -0.924456 22 6 0 0.177812 1.263775 -1.315612 23 1 0 0.722515 2.177034 -1.062765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489827 0.000000 3 C 2.517950 2.710604 0.000000 4 C 1.522266 2.519543 1.489559 0.000000 5 H 1.124191 2.153906 3.273939 2.179627 0.000000 6 H 1.126075 2.120786 3.279304 2.171096 1.798299 7 H 2.180504 3.314090 2.155147 1.123740 2.292948 8 H 2.169866 3.236077 2.115768 1.126289 2.921517 9 H 3.505007 3.801853 1.102305 2.206821 4.145806 10 H 2.206838 1.102187 3.799983 3.509041 2.495409 11 C 2.894803 2.395017 1.394683 2.490942 3.827306 12 H 3.990815 3.394917 2.174362 3.469349 4.923176 13 C 2.498307 1.394210 2.392759 2.884008 3.391340 14 H 3.475968 2.172046 3.394171 3.978261 4.311745 15 O 3.330596 3.706520 3.713624 3.373398 2.704661 16 C 2.949734 2.837755 3.771911 3.519820 2.396406 17 O 3.488752 3.380160 4.846179 4.380753 2.702335 18 C 3.454923 3.761168 2.822339 2.947262 3.257137 19 O 4.295930 4.824435 3.359324 3.459570 4.094281 20 C 2.836798 2.187200 2.915100 3.207793 2.866988 21 H 3.513710 2.431467 3.609839 4.060994 3.644749 22 C 3.175262 2.927607 2.154495 2.834229 3.356606 23 H 4.053352 3.649454 2.415863 3.518409 4.386030 6 7 8 9 10 6 H 0.000000 7 H 2.883023 0.000000 8 H 2.262514 1.802293 0.000000 9 H 4.234338 2.484413 2.601295 0.000000 10 H 2.587956 4.192635 4.195357 4.881601 0.000000 11 C 3.500613 3.399721 2.950580 2.170843 3.396970 12 H 4.535796 4.315647 3.788766 2.515286 4.309161 13 C 3.001220 3.848299 3.431098 3.395583 2.172456 14 H 3.837012 4.946550 4.454449 4.310096 2.515271 15 O 4.359460 2.825586 4.429497 4.115265 4.093837 16 C 3.959465 3.401028 4.607983 4.462963 2.953379 17 O 4.294889 4.257245 5.387208 5.608468 3.107254 18 C 4.539302 2.445956 3.982667 2.952426 4.446707 19 O 5.293267 2.691057 4.306428 3.104902 5.581683 20 C 3.892365 3.452517 4.286595 3.658088 2.574430 21 H 4.441009 4.463642 5.066077 4.385424 2.518010 22 C 4.271025 2.916026 3.885129 2.543398 3.671514 23 H 5.090129 3.679312 4.436885 2.486372 4.425581 11 12 13 14 15 11 C 0.000000 12 H 1.099707 0.000000 13 C 1.396824 2.171151 0.000000 14 H 2.171041 2.508749 1.099741 0.000000 15 O 4.539727 5.408386 4.537007 5.408200 0.000000 16 C 4.181470 5.079805 3.782559 4.487572 1.410250 17 O 5.165413 6.100655 4.524438 5.109335 2.234535 18 C 3.780496 4.490027 4.181099 5.091927 1.409419 19 O 4.522688 5.120495 5.161028 6.112494 2.233623 20 C 2.978856 3.752524 2.639696 3.270055 2.358749 21 H 3.253063 3.852750 2.632010 2.883875 3.345169 22 C 2.627987 3.254015 2.989823 3.778012 2.362700 23 H 2.651588 2.896692 3.301502 3.921351 3.338801 16 17 18 19 20 16 C 0.000000 17 O 1.220611 0.000000 18 C 2.279814 3.406921 0.000000 19 O 3.406924 4.437822 1.220466 0.000000 20 C 1.486880 2.502762 2.328231 3.537037 0.000000 21 H 2.248727 2.931809 3.349350 4.537511 1.092035 22 C 2.332267 3.541137 1.489821 2.504099 1.410161 23 H 3.342405 4.528847 2.247853 2.932561 2.233005 21 22 23 21 H 0.000000 22 C 2.235407 0.000000 23 H 2.693698 1.093012 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 0.941500 -0.734367 1.453615 2 6 0 1.355165 -1.368842 0.170686 3 6 0 1.386920 1.340617 0.098582 4 6 0 0.996567 0.786634 1.425049 5 1 0 -0.090365 -1.076130 1.740422 6 1 0 1.631385 -1.115149 2.258046 7 1 0 0.010262 1.214580 1.751937 8 1 0 1.761553 1.141956 2.171420 9 1 0 1.245276 2.426059 -0.031141 10 1 0 1.177061 -2.453558 0.090152 11 6 0 2.312527 0.652604 -0.685656 12 1 0 2.918959 1.180370 -1.436029 13 6 0 2.297556 -0.743537 -0.644615 14 1 0 2.897907 -1.327068 -1.357707 15 8 0 -2.079709 0.020265 0.272220 16 6 0 -1.443017 -1.130448 -0.236986 17 8 0 -1.919973 -2.201968 0.101020 18 6 0 -1.408559 1.149105 -0.239385 19 8 0 -1.851068 2.235318 0.098053 20 6 0 -0.303172 -0.712596 -1.095451 21 1 0 0.063757 -1.366370 -1.889482 22 6 0 -0.281729 0.697382 -1.102963 23 1 0 0.067643 1.327088 -1.925207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197636 0.8803499 0.6752589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5127046486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001521 -0.001637 0.001070 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503333386421E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9989 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 0.000212583 -0.000160048 0.000101203 2 6 0.000048088 0.000977202 -0.000267189 3 6 -0.000318682 0.000978387 0.000544554 4 6 0.000057992 -0.000410587 -0.000024455 5 1 -0.000078381 -0.000117631 0.000037712 6 1 0.000162658 0.000193938 0.000227055 7 1 0.000223768 -0.000024413 -0.000122677 8 1 -0.000199574 -0.000001458 -0.000212026 9 1 -0.000242145 0.000047220 -0.000118031 10 1 -0.000121135 0.000046597 0.000137541 11 6 0.000636341 -0.000348852 0.000133794 12 1 -0.000293932 -0.000134189 0.000086042 13 6 0.000038193 -0.000852687 -0.000432701 14 1 -0.000138752 0.000011444 0.000010563 15 8 0.000103076 0.000131396 0.000312125 16 6 -0.000104040 0.000323249 0.000103739 17 8 -0.000009157 0.000197493 0.000018625 18 6 -0.000076871 0.000002045 -0.000082887 19 8 -0.000024837 0.000088973 -0.000017563 20 6 -0.000106825 -0.000298823 0.001105597 21 1 0.000182850 0.000041143 -0.000279484 22 6 0.000223816 -0.000718741 -0.001563936 23 1 -0.000175033 0.000028342 0.000302400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563936 RMS 0.000371277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743985 RMS 0.000143209 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 16 17 22 23 28 29 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 --- -0.06105 0.00062 0.00413 0.00704 0.00811 Eigenvalues --- 0.01105 0.01259 0.01597 0.02120 0.02453 Eigenvalues --- 0.02590 0.02727 0.03214 0.03268 0.03507 Eigenvalues --- 0.03707 0.03752 0.03816 0.03910 0.04260 Eigenvalues --- 0.04369 0.04677 0.04929 0.05216 0.05650 Eigenvalues --- 0.06479 0.06719 0.07133 0.07358 0.08568 Eigenvalues --- 0.08862 0.09670 0.09900 0.10689 0.11487 Eigenvalues --- 0.13595 0.14300 0.15256 0.16809 0.22900 Eigenvalues --- 0.26316 0.27484 0.28993 0.30887 0.31403 Eigenvalues --- 0.31700 0.32035 0.32221 0.32277 0.32347 Eigenvalues --- 0.32877 0.33583 0.34432 0.36884 0.37485 Eigenvalues --- 0.40470 0.40923 0.41624 0.43569 0.47650 Eigenvalues --- 0.53782 1.10384 1.11509 Eigenvectors required to have negative eigenvalues: R11 R7 D20 D43 D83 1 0.55194 0.53727 0.14881 -0.14526 -0.14170 D85 D70 D67 D80 R15 1 0.13854 -0.13820 -0.13537 -0.13130 0.12830 RFO step: Lambda0=2.367868243D-07 Lambda=-3.51495316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05329818 RMS(Int)= 0.00125913 Iteration 2 RMS(Cart)= 0.00157503 RMS(Int)= 0.00027818 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00027818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 -0.00039 0.00000 -0.00141 -0.00152 2.81384 R2 2.87667 -0.00014 0.00000 -0.00046 -0.00068 2.87599 R3 2.12441 0.00003 0.00000 -0.00031 -0.00031 2.12411 R4 2.12797 -0.00003 0.00000 0.00081 0.00081 2.12878 R5 2.08283 -0.00011 0.00000 0.00086 0.00086 2.08369 R6 2.63468 -0.00074 0.00000 -0.00516 -0.00493 2.62975 R7 4.13321 -0.00024 0.00000 -0.05466 -0.05472 4.07849 R8 2.81486 0.00021 0.00000 0.00116 0.00110 2.81596 R9 2.08306 0.00013 0.00000 -0.00016 -0.00016 2.08290 R10 2.63557 0.00047 0.00000 -0.00048 -0.00029 2.63528 R11 4.07141 0.00034 0.00000 0.05051 0.05043 4.12184 R12 2.12356 0.00000 0.00000 0.00157 0.00157 2.12513 R13 2.12838 -0.00001 0.00000 -0.00055 -0.00055 2.12782 R14 2.07814 -0.00020 0.00000 -0.00158 -0.00158 2.07656 R15 2.63962 0.00011 0.00000 0.01131 0.01175 2.65137 R16 2.07821 -0.00011 0.00000 -0.00100 -0.00100 2.07721 R17 2.66499 -0.00009 0.00000 -0.00114 -0.00115 2.66384 R18 2.66342 -0.00034 0.00000 0.00089 0.00090 2.66431 R19 2.30662 -0.00019 0.00000 0.00018 0.00018 2.30680 R20 2.80980 -0.00028 0.00000 0.00403 0.00402 2.81381 R21 2.30635 0.00008 0.00000 0.00059 0.00059 2.30693 R22 2.81535 -0.00012 0.00000 -0.00863 -0.00861 2.80674 R23 2.06365 0.00007 0.00000 0.00142 0.00142 2.06507 R24 2.66482 -0.00014 0.00000 -0.00114 -0.00137 2.66345 R25 2.06549 0.00001 0.00000 -0.00169 -0.00169 2.06380 A1 1.98156 0.00013 0.00000 -0.00086 -0.00217 1.97939 A2 1.92312 -0.00007 0.00000 0.00280 0.00319 1.92631 A3 1.87659 -0.00007 0.00000 -0.00637 -0.00598 1.87061 A4 1.91957 -0.00001 0.00000 0.00246 0.00280 1.92237 A5 1.90616 -0.00005 0.00000 -0.00147 -0.00106 1.90510 A6 1.85176 0.00007 0.00000 0.00350 0.00331 1.85507 A7 2.02325 -0.00010 0.00000 -0.00176 -0.00175 2.02150 A8 2.09467 0.00016 0.00000 -0.00720 -0.00785 2.08683 A9 1.73168 -0.00007 0.00000 0.01154 0.01141 1.74309 A10 2.10353 -0.00011 0.00000 -0.00373 -0.00373 2.09979 A11 1.70164 0.00006 0.00000 -0.00105 -0.00082 1.70081 A12 1.61021 0.00014 0.00000 0.02312 0.02307 1.63328 A13 2.02344 0.00001 0.00000 -0.00162 -0.00160 2.02184 A14 2.08425 -0.00024 0.00000 0.00776 0.00716 2.09142 A15 1.75446 -0.00021 0.00000 -0.02379 -0.02388 1.73058 A16 2.10003 0.00026 0.00000 0.00487 0.00504 2.10506 A17 1.69999 0.00008 0.00000 0.00429 0.00445 1.70445 A18 1.62396 0.00005 0.00000 -0.00718 -0.00723 1.61673 A19 1.97991 -0.00004 0.00000 0.00455 0.00331 1.98322 A20 1.92122 0.00003 0.00000 -0.00241 -0.00212 1.91910 A21 1.90430 -0.00003 0.00000 0.00221 0.00262 1.90691 A22 1.92561 -0.00001 0.00000 -0.00581 -0.00539 1.92022 A23 1.87004 0.00006 0.00000 0.00521 0.00552 1.87556 A24 1.85796 -0.00002 0.00000 -0.00396 -0.00414 1.85382 A25 2.10937 -0.00003 0.00000 0.00159 0.00177 2.11114 A26 2.05945 -0.00005 0.00000 0.00072 0.00036 2.05980 A27 2.10092 0.00009 0.00000 -0.00178 -0.00161 2.09931 A28 2.06316 0.00006 0.00000 -0.00331 -0.00363 2.05953 A29 2.10621 0.00000 0.00000 0.01162 0.01177 2.11798 A30 2.10069 -0.00004 0.00000 -0.00864 -0.00848 2.09221 A31 1.88333 0.00007 0.00000 0.00012 0.00002 1.88336 A32 2.02628 -0.00010 0.00000 -0.00177 -0.00173 2.02455 A33 1.90209 0.00014 0.00000 0.00368 0.00359 1.90567 A34 2.35482 -0.00003 0.00000 -0.00190 -0.00186 2.35296 A35 2.02618 0.00015 0.00000 0.00186 0.00189 2.02807 A36 1.90470 -0.00021 0.00000 -0.00461 -0.00468 1.90002 A37 2.35230 0.00006 0.00000 0.00276 0.00279 2.35509 A38 1.73422 -0.00002 0.00000 0.00975 0.01023 1.74445 A39 1.55733 0.00002 0.00000 0.01327 0.01359 1.57092 A40 1.86665 0.00017 0.00000 0.01251 0.01175 1.87840 A41 2.10499 0.00012 0.00000 -0.00497 -0.00531 2.09968 A42 1.87101 -0.00027 0.00000 -0.01020 -0.01025 1.86076 A43 2.20138 0.00008 0.00000 -0.00220 -0.00253 2.19885 A44 1.74366 -0.00010 0.00000 -0.01745 -0.01700 1.72665 A45 1.88317 -0.00014 0.00000 -0.01033 -0.01104 1.87213 A46 1.57077 0.00001 0.00000 -0.01566 -0.01526 1.55551 A47 1.86354 0.00028 0.00000 0.01118 0.01107 1.87461 A48 2.09802 -0.00010 0.00000 0.00708 0.00657 2.10459 A49 2.19557 -0.00006 0.00000 0.00462 0.00418 2.19975 D1 -2.97566 -0.00002 0.00000 0.03960 0.03974 -2.93593 D2 0.53407 0.00015 0.00000 0.07663 0.07655 0.61062 D3 -1.17705 -0.00002 0.00000 0.04410 0.04442 -1.13263 D4 -0.81375 0.00001 0.00000 0.04436 0.04428 -0.76947 D5 2.69598 0.00018 0.00000 0.08138 0.08110 2.77708 D6 0.98486 0.00001 0.00000 0.04885 0.04897 1.03383 D7 1.19696 0.00002 0.00000 0.04643 0.04655 1.24351 D8 -1.57649 0.00019 0.00000 0.08346 0.08336 -1.49313 D9 2.99557 0.00002 0.00000 0.05093 0.05124 3.04681 D10 0.05096 -0.00007 0.00000 -0.09771 -0.09775 -0.04679 D11 2.21813 -0.00009 0.00000 -0.10386 -0.10404 2.11409 D12 -2.03223 -0.00011 0.00000 -0.10874 -0.10873 -2.14095 D13 -2.11288 -0.00006 0.00000 -0.10264 -0.10251 -2.21539 D14 0.05429 -0.00008 0.00000 -0.10880 -0.10880 -0.05451 D15 2.08712 -0.00010 0.00000 -0.11367 -0.11349 1.97363 D16 2.14481 -0.00012 0.00000 -0.10741 -0.10748 2.03734 D17 -1.97120 -0.00013 0.00000 -0.11357 -0.11377 -2.08497 D18 0.06163 -0.00015 0.00000 -0.11844 -0.11846 -0.05683 D19 -0.59043 -0.00002 0.00000 -0.01168 -0.01147 -0.60190 D20 2.72392 -0.00012 0.00000 -0.00860 -0.00835 2.71558 D21 2.93635 0.00015 0.00000 0.02669 0.02666 2.96301 D22 -0.03248 0.00005 0.00000 0.02977 0.02977 -0.00271 D23 1.18983 0.00002 0.00000 0.01446 0.01423 1.20405 D24 -1.77900 -0.00009 0.00000 0.01754 0.01735 -1.76166 D25 -0.88548 0.00024 0.00000 0.05148 0.05141 -0.83408 D26 -2.99594 0.00011 0.00000 0.05328 0.05321 -2.94273 D27 1.05743 -0.00002 0.00000 0.04792 0.04789 1.10532 D28 1.17241 0.00013 0.00000 0.05209 0.05208 1.22450 D29 -0.93804 0.00001 0.00000 0.05389 0.05389 -0.88415 D30 3.11532 -0.00012 0.00000 0.04853 0.04857 -3.11929 D31 -2.99563 0.00005 0.00000 0.05228 0.05242 -2.94322 D32 1.17710 -0.00007 0.00000 0.05407 0.05422 1.23132 D33 -1.05272 -0.00020 0.00000 0.04871 0.04890 -1.00382 D34 2.93463 0.00005 0.00000 0.04130 0.04118 2.97581 D35 0.76984 0.00005 0.00000 0.04560 0.04570 0.81554 D36 -1.24588 0.00003 0.00000 0.05041 0.05034 -1.19554 D37 -0.61284 0.00020 0.00000 0.07047 0.07047 -0.54237 D38 -2.77762 0.00020 0.00000 0.07477 0.07499 -2.70264 D39 1.48984 0.00018 0.00000 0.07958 0.07963 1.56946 D40 1.12553 0.00007 0.00000 0.04983 0.04943 1.17496 D41 -1.03925 0.00007 0.00000 0.05413 0.05395 -0.98530 D42 -3.05498 0.00005 0.00000 0.05894 0.05859 -2.99639 D43 -2.70844 -0.00002 0.00000 -0.00310 -0.00328 -2.71172 D44 0.60799 -0.00008 0.00000 -0.00630 -0.00648 0.60151 D45 0.00924 0.00007 0.00000 0.02589 0.02590 0.03514 D46 -2.95752 0.00001 0.00000 0.02269 0.02271 -2.93482 D47 1.76162 0.00024 0.00000 0.02735 0.02753 1.78915 D48 -1.20514 0.00017 0.00000 0.02416 0.02433 -1.18081 D49 0.85845 0.00019 0.00000 0.04566 0.04573 0.90418 D50 -1.08515 -0.00003 0.00000 0.04389 0.04388 -1.04128 D51 2.96529 0.00008 0.00000 0.04790 0.04802 3.01331 D52 -1.20470 0.00021 0.00000 0.05203 0.05199 -1.15271 D53 3.13489 -0.00001 0.00000 0.05026 0.05014 -3.09816 D54 0.90215 0.00009 0.00000 0.05427 0.05428 0.95642 D55 2.96464 -0.00008 0.00000 0.04780 0.04758 3.01223 D56 1.02104 -0.00029 0.00000 0.04602 0.04573 1.06677 D57 -1.21170 -0.00019 0.00000 0.05004 0.04987 -1.16183 D58 0.00609 -0.00008 0.00000 -0.02317 -0.02314 -0.01705 D59 2.97548 0.00002 0.00000 -0.02416 -0.02414 2.95135 D60 -2.96156 -0.00014 0.00000 -0.02669 -0.02666 -2.98822 D61 0.00784 -0.00003 0.00000 -0.02768 -0.02766 -0.01982 D62 -3.12529 0.00006 0.00000 -0.01288 -0.01328 -3.13857 D63 0.01487 0.00005 0.00000 -0.00856 -0.00884 0.00604 D64 3.12754 0.00003 0.00000 -0.00582 -0.00542 3.12212 D65 -0.01154 0.00000 0.00000 -0.00835 -0.00807 -0.01960 D66 1.92680 0.00002 0.00000 0.03749 0.03680 1.96361 D67 -2.70382 0.00006 0.00000 0.05803 0.05788 -2.64594 D68 -0.01266 -0.00008 0.00000 0.02305 0.02309 0.01043 D69 -1.21661 0.00002 0.00000 0.04297 0.04244 -1.17417 D70 0.43596 0.00006 0.00000 0.06351 0.06351 0.49947 D71 3.12711 -0.00009 0.00000 0.02853 0.02873 -3.12735 D72 -1.95532 0.00006 0.00000 0.03748 0.03816 -1.91716 D73 0.00360 -0.00005 0.00000 0.02279 0.02273 0.02633 D74 2.65527 0.00014 0.00000 0.06484 0.06499 2.72026 D75 1.18946 0.00003 0.00000 0.03429 0.03481 1.22427 D76 -3.13480 -0.00008 0.00000 0.01959 0.01937 -3.11542 D77 -0.48313 0.00010 0.00000 0.06164 0.06164 -0.42149 D78 0.01965 0.00008 0.00000 -0.05821 -0.05825 -0.03860 D79 -1.84132 0.00014 0.00000 -0.03905 -0.03918 -1.88051 D80 1.82546 -0.00006 0.00000 -0.08519 -0.08545 1.74000 D81 1.86633 0.00002 0.00000 -0.04629 -0.04620 1.82013 D82 0.00536 0.00008 0.00000 -0.02713 -0.02713 -0.02177 D83 -2.61104 -0.00012 0.00000 -0.07327 -0.07340 -2.68444 D84 -1.75768 -0.00013 0.00000 -0.08486 -0.08466 -1.84234 D85 2.66453 -0.00007 0.00000 -0.06570 -0.06559 2.59894 D86 0.04813 -0.00027 0.00000 -0.11185 -0.11186 -0.06373 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.261869 0.001800 NO RMS Displacement 0.053249 0.001200 NO Predicted change in Energy=-2.283665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571158 -0.935052 0.200110 2 6 0 -0.116473 -0.985772 0.513958 3 6 0 -1.110347 1.534777 0.405946 4 6 0 -2.120164 0.481176 0.104750 5 1 0 -1.786650 -1.498424 -0.748370 6 1 0 -2.108499 -1.485122 1.023333 7 1 0 -2.563721 0.653074 -0.914252 8 1 0 -2.964511 0.602446 0.839760 9 1 0 -1.418545 2.571050 0.191368 10 1 0 0.366577 -1.969785 0.394782 11 6 0 -0.083484 1.272555 1.312312 12 1 0 0.415000 2.088764 1.853453 13 6 0 0.437269 -0.029407 1.359708 14 1 0 1.358163 -0.230522 1.925191 15 8 0 -0.966571 0.046751 -2.961075 16 6 0 -0.072011 -0.824462 -2.306978 17 8 0 -0.078440 -1.983781 -2.689155 18 6 0 -0.815765 1.328768 -2.394074 19 8 0 -1.511305 2.212975 -2.868097 20 6 0 0.679025 -0.065775 -1.268962 21 1 0 1.686159 -0.376097 -0.979892 22 6 0 0.201922 1.259673 -1.314470 23 1 0 0.754960 2.152256 -1.014198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489020 0.000000 3 C 2.520867 2.711571 0.000000 4 C 1.521907 2.516776 1.490142 0.000000 5 H 1.124028 2.155406 3.315138 2.181252 0.000000 6 H 1.126503 2.115888 3.239948 2.170313 1.800749 7 H 2.179249 3.273320 2.152352 1.124570 2.293534 8 H 2.171286 3.277179 2.120226 1.125996 2.884990 9 H 3.509432 3.801373 1.102221 2.206206 4.192758 10 H 2.205309 1.102643 3.803075 3.503599 2.483015 11 C 2.885081 2.395516 1.394528 2.496508 3.850390 12 H 3.977666 3.395509 2.174594 3.474097 4.948197 13 C 2.489707 1.391602 2.398218 2.894145 3.398208 14 H 3.471770 2.176357 3.393807 3.989896 4.318026 15 O 3.364900 3.723523 3.683983 3.304359 2.820666 16 C 2.923211 2.825894 3.742206 3.422872 2.413186 17 O 3.417001 3.355205 4.798410 4.248594 2.630626 18 C 3.524953 3.781899 2.823001 2.943466 3.412327 19 O 4.396311 4.859612 3.367504 3.493946 4.282935 20 C 2.824383 2.158244 2.927275 3.165706 2.898801 21 H 3.509267 2.419251 3.659568 4.049625 3.656996 22 C 3.202278 2.913168 2.181184 2.830605 3.447025 23 H 4.051770 3.597482 2.424348 3.508688 4.456222 6 7 8 9 10 6 H 0.000000 7 H 2.921189 0.000000 8 H 2.263713 1.799932 0.000000 9 H 4.197706 2.492479 2.585696 0.000000 10 H 2.599226 4.144828 4.232082 4.883361 0.000000 11 C 3.433508 3.390121 2.995441 2.173705 3.399586 12 H 4.453067 4.312095 3.828551 2.521311 4.312990 13 C 2.951812 3.826567 3.498813 3.401682 2.168213 14 H 3.795407 4.921823 4.534038 4.308718 2.520006 15 O 4.418839 2.666083 4.329770 4.063774 4.135876 16 C 3.959132 3.214252 4.506060 4.425425 2.967091 17 O 4.260559 4.034837 5.241299 5.553357 3.115910 18 C 4.611704 2.387841 3.949979 2.931061 4.478404 19 O 5.401462 2.712633 4.295790 3.081744 5.627459 20 C 3.878073 3.340353 4.262462 3.672221 2.547729 21 H 4.431961 4.373212 5.088950 4.438098 2.484123 22 C 4.282204 2.859530 3.885737 2.571608 3.657602 23 H 5.057811 3.642963 4.435486 2.520497 4.373476 11 12 13 14 15 11 C 0.000000 12 H 1.098871 0.000000 13 C 1.403045 2.175070 0.000000 14 H 2.170991 2.504754 1.099210 0.000000 15 O 4.532580 5.409088 4.543758 5.418197 0.000000 16 C 4.182926 5.102279 3.786300 4.506597 1.409642 17 O 5.159020 6.120816 4.525353 5.141005 2.232886 18 C 3.778452 4.487077 4.183971 5.080689 1.409894 19 O 4.516513 5.100893 5.167161 6.097551 2.235600 20 C 3.005914 3.802791 2.640014 3.269707 2.363027 21 H 3.332250 3.964748 2.674630 2.927162 3.337794 22 C 2.642273 3.281544 2.977977 3.748730 2.355390 23 H 2.624788 2.888430 3.239755 3.831644 3.344720 16 17 18 19 20 16 C 0.000000 17 O 1.220706 0.000000 18 C 2.279727 3.406421 0.000000 19 O 3.407703 4.438230 1.220776 0.000000 20 C 1.489006 2.503887 2.333458 3.542242 0.000000 21 H 2.247967 2.935990 3.341572 4.526852 1.092786 22 C 2.324592 3.533887 1.485263 2.501537 1.409436 23 H 3.349032 4.539476 2.247080 2.928581 2.233905 21 22 23 21 H 0.000000 22 C 2.233976 0.000000 23 H 2.694602 1.092117 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 0.995348 -0.813100 1.403431 2 6 0 1.410685 -1.329325 0.069943 3 6 0 1.324828 1.377729 0.200734 4 6 0 0.913226 0.705332 1.465245 5 1 0 0.013685 -1.266650 1.710137 6 1 0 1.757004 -1.172822 2.151421 7 1 0 -0.127930 1.022185 1.748538 8 1 0 1.589729 1.080848 2.283292 9 1 0 1.127119 2.460692 0.146040 10 1 0 1.290206 -2.414530 -0.083805 11 6 0 2.292236 0.790453 -0.614090 12 1 0 2.897536 1.398206 -1.300941 13 6 0 2.328745 -0.610099 -0.689291 14 1 0 2.951035 -1.101502 -1.450567 15 8 0 -2.075867 -0.037344 0.268355 16 6 0 -1.391898 -1.156406 -0.248345 17 8 0 -1.816120 -2.248291 0.095086 18 6 0 -1.452530 1.122480 -0.235690 19 8 0 -1.942250 2.188139 0.103189 20 6 0 -0.275345 -0.689813 -1.115950 21 1 0 0.073588 -1.308874 -1.946125 22 6 0 -0.305972 0.719039 -1.089298 23 1 0 0.065982 1.384674 -1.871155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212796 0.8833986 0.6763837 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7850302127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 -0.019680 0.001850 -0.018584 Ang= -3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502108221494E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 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 -0.000929469 0.000152129 0.000357209 2 6 0.000183029 -0.002788026 0.000096448 3 6 0.000761290 -0.001287768 0.002051834 4 6 -0.000208878 0.000510500 -0.000522868 5 1 -0.000057648 0.000203209 0.000095117 6 1 -0.000103971 0.000025221 -0.000149934 7 1 -0.000424584 -0.000187623 0.000336796 8 1 0.000188830 -0.000082174 0.000147322 9 1 0.000104597 -0.000058720 0.000145512 10 1 -0.000074091 -0.000069415 -0.000248149 11 6 0.000785908 -0.004831162 -0.001711958 12 1 0.000158299 0.000181756 -0.000193533 13 6 -0.001390967 0.008052899 0.000824830 14 1 -0.000236856 -0.000727239 0.000103899 15 8 -0.000032956 -0.000118025 -0.000304314 16 6 -0.000090774 -0.001265428 -0.000960347 17 8 0.000374318 0.000185367 -0.000213382 18 6 -0.000891033 -0.000305768 -0.000380817 19 8 0.000345120 -0.000529951 0.000065294 20 6 -0.000564745 0.001176790 -0.001426642 21 1 -0.000260594 -0.000130815 0.000675885 22 6 0.001880327 0.001679139 0.001716553 23 1 0.000484849 0.000215104 -0.000504754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052899 RMS 0.001372099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005073644 RMS 0.000586527 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 16 17 22 29 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 --- -0.06199 0.00152 0.00431 0.00732 0.00874 Eigenvalues --- 0.01111 0.01240 0.01601 0.02041 0.02450 Eigenvalues --- 0.02578 0.02725 0.03169 0.03265 0.03516 Eigenvalues --- 0.03706 0.03736 0.03816 0.03915 0.04246 Eigenvalues --- 0.04369 0.04687 0.04914 0.05202 0.05648 Eigenvalues --- 0.06464 0.06708 0.07133 0.07359 0.08662 Eigenvalues --- 0.08848 0.09692 0.09889 0.10688 0.11491 Eigenvalues --- 0.13576 0.14308 0.15260 0.16816 0.22942 Eigenvalues --- 0.26314 0.27563 0.28990 0.30901 0.31395 Eigenvalues --- 0.31703 0.32036 0.32222 0.32277 0.32347 Eigenvalues --- 0.32875 0.33593 0.34418 0.36930 0.37487 Eigenvalues --- 0.40467 0.40924 0.41647 0.43768 0.47622 Eigenvalues --- 0.53806 1.10384 1.11509 Eigenvectors required to have negative eigenvalues: R11 R7 D20 D43 D85 1 0.55090 0.53995 0.14363 -0.14258 0.14213 D70 D83 D67 D84 D80 1 -0.14117 -0.14039 -0.13847 0.12803 -0.12756 RFO step: Lambda0=6.485373072D-10 Lambda=-4.22820102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02419433 RMS(Int)= 0.00023249 Iteration 2 RMS(Cart)= 0.00030327 RMS(Int)= 0.00004753 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81384 0.00073 0.00000 0.00199 0.00198 2.81582 R2 2.87599 -0.00043 0.00000 -0.00029 -0.00029 2.87569 R3 2.12411 -0.00017 0.00000 -0.00014 -0.00014 2.12396 R4 2.12878 -0.00007 0.00000 -0.00070 -0.00070 2.12808 R5 2.08369 0.00006 0.00000 -0.00078 -0.00078 2.08291 R6 2.62975 0.00207 0.00000 0.00603 0.00607 2.63582 R7 4.07849 0.00094 0.00000 0.01801 0.01799 4.09648 R8 2.81596 0.00008 0.00000 -0.00110 -0.00109 2.81488 R9 2.08290 -0.00011 0.00000 0.00032 0.00032 2.08322 R10 2.63528 -0.00155 0.00000 -0.00289 -0.00287 2.63241 R11 4.12184 0.00079 0.00000 -0.01526 -0.01527 4.10657 R12 2.12513 -0.00017 0.00000 -0.00091 -0.00091 2.12422 R13 2.12782 -0.00005 0.00000 0.00013 0.00013 2.12796 R14 2.07656 0.00011 0.00000 0.00197 0.00197 2.07853 R15 2.65137 -0.00507 0.00000 -0.01664 -0.01657 2.63480 R16 2.07721 -0.00001 0.00000 0.00117 0.00117 2.07838 R17 2.66384 -0.00007 0.00000 -0.00113 -0.00110 2.66274 R18 2.66431 0.00040 0.00000 -0.00025 -0.00022 2.66410 R19 2.30680 -0.00011 0.00000 -0.00035 -0.00035 2.30645 R20 2.81381 0.00101 0.00000 -0.00002 -0.00003 2.81378 R21 2.30693 -0.00061 0.00000 -0.00057 -0.00057 2.30636 R22 2.80674 0.00098 0.00000 0.00582 0.00581 2.81255 R23 2.06507 -0.00002 0.00000 -0.00007 -0.00007 2.06500 R24 2.66345 -0.00018 0.00000 0.00059 0.00049 2.66394 R25 2.06380 0.00028 0.00000 0.00045 0.00045 2.06425 A1 1.97939 -0.00051 0.00000 0.00108 0.00096 1.98036 A2 1.92631 0.00028 0.00000 -0.00168 -0.00166 1.92466 A3 1.87061 0.00021 0.00000 0.00163 0.00167 1.87228 A4 1.92237 0.00013 0.00000 -0.00201 -0.00199 1.92038 A5 1.90510 0.00000 0.00000 0.00008 0.00013 1.90523 A6 1.85507 -0.00009 0.00000 0.00104 0.00102 1.85609 A7 2.02150 0.00003 0.00000 0.00124 0.00124 2.02274 A8 2.08683 -0.00061 0.00000 -0.00026 -0.00032 2.08651 A9 1.74309 0.00110 0.00000 0.00140 0.00136 1.74445 A10 2.09979 0.00059 0.00000 0.00379 0.00379 2.10358 A11 1.70081 -0.00019 0.00000 0.00142 0.00148 1.70229 A12 1.63328 -0.00088 0.00000 -0.01410 -0.01414 1.61914 A13 2.02184 -0.00031 0.00000 -0.00258 -0.00258 2.01926 A14 2.09142 0.00033 0.00000 0.00145 0.00139 2.09280 A15 1.73058 0.00115 0.00000 0.01052 0.01049 1.74107 A16 2.10506 -0.00007 0.00000 -0.00186 -0.00183 2.10323 A17 1.70445 -0.00027 0.00000 -0.00088 -0.00084 1.70361 A18 1.61673 -0.00071 0.00000 -0.00156 -0.00159 1.61514 A19 1.98322 -0.00031 0.00000 -0.00219 -0.00228 1.98094 A20 1.91910 0.00004 0.00000 0.00103 0.00104 1.92013 A21 1.90691 -0.00001 0.00000 -0.00115 -0.00110 1.90581 A22 1.92022 0.00040 0.00000 0.00330 0.00334 1.92357 A23 1.87556 -0.00002 0.00000 -0.00113 -0.00112 1.87444 A24 1.85382 -0.00011 0.00000 0.00019 0.00018 1.85400 A25 2.11114 -0.00054 0.00000 -0.00409 -0.00406 2.10708 A26 2.05980 0.00090 0.00000 0.00180 0.00173 2.06154 A27 2.09931 -0.00033 0.00000 0.00243 0.00246 2.10178 A28 2.05953 0.00023 0.00000 0.00292 0.00287 2.06240 A29 2.11798 -0.00079 0.00000 -0.01535 -0.01533 2.10265 A30 2.09221 0.00058 0.00000 0.01297 0.01300 2.10521 A31 1.88336 -0.00002 0.00000 0.00014 0.00011 1.88346 A32 2.02455 0.00024 0.00000 0.00263 0.00266 2.02721 A33 1.90567 -0.00031 0.00000 -0.00253 -0.00260 1.90307 A34 2.35296 0.00006 0.00000 -0.00008 -0.00006 2.35290 A35 2.02807 -0.00039 0.00000 -0.00229 -0.00226 2.02582 A36 1.90002 0.00040 0.00000 0.00382 0.00375 1.90377 A37 2.35509 0.00000 0.00000 -0.00153 -0.00150 2.35360 A38 1.74445 0.00048 0.00000 -0.00395 -0.00383 1.74062 A39 1.57092 -0.00011 0.00000 -0.00880 -0.00877 1.56215 A40 1.87840 -0.00037 0.00000 0.00041 0.00027 1.87866 A41 2.09968 -0.00035 0.00000 -0.00006 -0.00010 2.09958 A42 1.86076 0.00063 0.00000 0.00689 0.00685 1.86760 A43 2.19885 -0.00027 0.00000 -0.00031 -0.00032 2.19853 A44 1.72665 0.00063 0.00000 0.00731 0.00740 1.73405 A45 1.87213 -0.00029 0.00000 -0.00108 -0.00121 1.87092 A46 1.55551 0.00002 0.00000 0.00972 0.00979 1.56530 A47 1.87461 -0.00069 0.00000 -0.00783 -0.00786 1.86675 A48 2.10459 0.00033 0.00000 0.00031 0.00023 2.10482 A49 2.19975 0.00024 0.00000 -0.00009 -0.00013 2.19962 D1 -2.93593 -0.00023 0.00000 -0.01069 -0.01067 -2.94659 D2 0.61062 -0.00038 0.00000 -0.02383 -0.02384 0.58678 D3 -1.13263 0.00016 0.00000 -0.00793 -0.00787 -1.14050 D4 -0.76947 -0.00021 0.00000 -0.01384 -0.01386 -0.78332 D5 2.77708 -0.00037 0.00000 -0.02699 -0.02703 2.75005 D6 1.03383 0.00018 0.00000 -0.01109 -0.01106 1.02277 D7 1.24351 -0.00006 0.00000 -0.01257 -0.01257 1.23094 D8 -1.49313 -0.00022 0.00000 -0.02572 -0.02574 -1.51887 D9 3.04681 0.00033 0.00000 -0.00982 -0.00977 3.03704 D10 -0.04679 -0.00009 0.00000 0.02811 0.02808 -0.01870 D11 2.11409 0.00025 0.00000 0.03164 0.03161 2.14570 D12 -2.14095 0.00014 0.00000 0.03180 0.03178 -2.10918 D13 -2.21539 -0.00018 0.00000 0.03108 0.03109 -2.18430 D14 -0.05451 0.00015 0.00000 0.03462 0.03461 -0.01989 D15 1.97363 0.00004 0.00000 0.03477 0.03478 2.00841 D16 2.03734 -0.00015 0.00000 0.03092 0.03091 2.06825 D17 -2.08497 0.00019 0.00000 0.03446 0.03444 -2.05053 D18 -0.05683 0.00008 0.00000 0.03461 0.03460 -0.02223 D19 -0.60190 -0.00014 0.00000 -0.00068 -0.00066 -0.60256 D20 2.71558 -0.00033 0.00000 -0.00559 -0.00553 2.71004 D21 2.96301 -0.00016 0.00000 -0.01376 -0.01380 2.94920 D22 -0.00271 -0.00035 0.00000 -0.01867 -0.01867 -0.02137 D23 1.20405 0.00050 0.00000 -0.00753 -0.00757 1.19649 D24 -1.76166 0.00031 0.00000 -0.01244 -0.01244 -1.77409 D25 -0.83408 -0.00065 0.00000 -0.03052 -0.03050 -0.86458 D26 -2.94273 -0.00032 0.00000 -0.02825 -0.02828 -2.97100 D27 1.10532 0.00011 0.00000 -0.02447 -0.02449 1.08082 D28 1.22450 -0.00040 0.00000 -0.02851 -0.02848 1.19601 D29 -0.88415 -0.00007 0.00000 -0.02624 -0.02626 -0.91041 D30 -3.11929 0.00036 0.00000 -0.02246 -0.02248 3.14142 D31 -2.94322 0.00000 0.00000 -0.02712 -0.02706 -2.97027 D32 1.23132 0.00033 0.00000 -0.02485 -0.02484 1.20648 D33 -1.00382 0.00076 0.00000 -0.02106 -0.02105 -1.02487 D34 2.97581 0.00020 0.00000 -0.00776 -0.00779 2.96802 D35 0.81554 0.00006 0.00000 -0.01006 -0.01006 0.80548 D36 -1.19554 -0.00001 0.00000 -0.01137 -0.01139 -1.20693 D37 -0.54237 0.00004 0.00000 -0.01651 -0.01654 -0.55891 D38 -2.70264 -0.00010 0.00000 -0.01882 -0.01880 -2.72144 D39 1.56946 -0.00017 0.00000 -0.02013 -0.02013 1.54933 D40 1.17496 -0.00002 0.00000 -0.01165 -0.01171 1.16325 D41 -0.98530 -0.00016 0.00000 -0.01395 -0.01398 -0.99928 D42 -2.99639 -0.00023 0.00000 -0.01527 -0.01531 -3.01169 D43 -2.71172 0.00030 0.00000 -0.00501 -0.00502 -2.71673 D44 0.60151 0.00009 0.00000 -0.00617 -0.00618 0.59533 D45 0.03514 0.00009 0.00000 -0.01429 -0.01430 0.02084 D46 -2.93482 -0.00012 0.00000 -0.01546 -0.01547 -2.95028 D47 1.78915 -0.00067 0.00000 -0.01658 -0.01654 1.77261 D48 -1.18081 -0.00089 0.00000 -0.01774 -0.01770 -1.19851 D49 0.90418 -0.00059 0.00000 -0.02772 -0.02775 0.87643 D50 -1.04128 -0.00001 0.00000 -0.02179 -0.02178 -1.06305 D51 3.01331 -0.00021 0.00000 -0.02515 -0.02512 2.98819 D52 -1.15271 -0.00047 0.00000 -0.02730 -0.02736 -1.18006 D53 -3.09816 0.00011 0.00000 -0.02138 -0.02138 -3.11955 D54 0.95642 -0.00009 0.00000 -0.02474 -0.02473 0.93169 D55 3.01223 -0.00024 0.00000 -0.02500 -0.02509 2.98714 D56 1.06677 0.00034 0.00000 -0.01907 -0.01911 1.04766 D57 -1.16183 0.00014 0.00000 -0.02243 -0.02246 -1.18429 D58 -0.01705 0.00024 0.00000 0.01600 0.01600 -0.00105 D59 2.95135 0.00029 0.00000 0.01789 0.01792 2.96927 D60 -2.98822 0.00005 0.00000 0.01551 0.01551 -2.97271 D61 -0.01982 0.00010 0.00000 0.01740 0.01743 -0.00239 D62 -3.13857 0.00007 0.00000 0.01289 0.01278 -3.12579 D63 0.00604 0.00000 0.00000 0.00765 0.00758 0.01361 D64 3.12212 -0.00007 0.00000 0.00377 0.00387 3.12599 D65 -0.01960 0.00014 0.00000 0.00515 0.00522 -0.01438 D66 1.96361 -0.00017 0.00000 -0.01697 -0.01713 1.94647 D67 -2.64594 -0.00010 0.00000 -0.02978 -0.02982 -2.67576 D68 0.01043 -0.00015 0.00000 -0.01800 -0.01802 -0.00759 D69 -1.17417 -0.00026 0.00000 -0.02361 -0.02372 -1.19789 D70 0.49947 -0.00018 0.00000 -0.03642 -0.03641 0.46306 D71 -3.12735 -0.00024 0.00000 -0.02464 -0.02461 3.13123 D72 -1.91716 0.00001 0.00000 -0.01616 -0.01600 -1.93316 D73 0.02633 -0.00025 0.00000 -0.01671 -0.01670 0.00963 D74 2.72026 -0.00046 0.00000 -0.03210 -0.03209 2.68818 D75 1.22427 0.00028 0.00000 -0.01441 -0.01428 1.20999 D76 -3.11542 0.00002 0.00000 -0.01496 -0.01499 -3.13041 D77 -0.42149 -0.00019 0.00000 -0.03035 -0.03037 -0.45186 D78 -0.03860 -0.00010 0.00000 0.02654 0.02649 -0.01211 D79 -1.88051 -0.00041 0.00000 0.02196 0.02188 -1.85862 D80 1.74000 -0.00019 0.00000 0.03848 0.03841 1.77841 D81 1.82013 0.00055 0.00000 0.02515 0.02517 1.84530 D82 -0.02177 0.00024 0.00000 0.02057 0.02056 -0.00121 D83 -2.68444 0.00046 0.00000 0.03709 0.03709 -2.64736 D84 -1.84234 0.00049 0.00000 0.03808 0.03810 -1.80424 D85 2.59894 0.00018 0.00000 0.03350 0.03349 2.63243 D86 -0.06373 0.00039 0.00000 0.05002 0.05001 -0.01372 Item Value Threshold Converged? Maximum Force 0.005074 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.142846 0.001800 NO RMS Displacement 0.024202 0.001200 NO Predicted change in Energy=-2.215339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585296 -0.925391 0.193086 2 6 0 -0.131342 -0.990707 0.512544 3 6 0 -1.101584 1.536654 0.408958 4 6 0 -2.126675 0.494977 0.121020 5 1 0 -1.797559 -1.467516 -0.768327 6 1 0 -2.130908 -1.488350 1.001515 7 1 0 -2.594409 0.677885 -0.884635 8 1 0 -2.951329 0.615734 0.878245 9 1 0 -1.405051 2.576025 0.201878 10 1 0 0.345052 -1.976827 0.387935 11 6 0 -0.069196 1.266452 1.304305 12 1 0 0.445028 2.082995 1.832165 13 6 0 0.430925 -0.033952 1.357520 14 1 0 1.345621 -0.259570 1.925020 15 8 0 -0.950011 0.021909 -2.964682 16 6 0 -0.036647 -0.828899 -2.310965 17 8 0 -0.002850 -1.984393 -2.702584 18 6 0 -0.830654 1.305927 -2.395008 19 8 0 -1.550006 2.171309 -2.867453 20 6 0 0.684913 -0.054197 -1.263935 21 1 0 1.687697 -0.353612 -0.949494 22 6 0 0.192980 1.265879 -1.315327 23 1 0 0.742732 2.167733 -1.036634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490068 0.000000 3 C 2.518381 2.709179 0.000000 4 C 1.521752 2.518313 1.489568 0.000000 5 H 1.123953 2.155054 3.300821 2.179595 0.000000 6 H 1.126132 2.117783 3.249812 2.169993 1.801082 7 H 2.179515 3.286793 2.153925 1.124088 2.291559 8 H 2.170381 3.265994 2.118934 1.126066 2.895223 9 H 3.506063 3.800056 1.102391 2.204097 4.176791 10 H 2.206746 1.102231 3.799704 3.505780 2.487393 11 C 2.887480 2.392804 1.393011 2.495708 3.841566 12 H 3.982360 3.394296 2.171640 3.473252 4.939423 13 C 2.493134 1.394815 2.390639 2.889639 3.397128 14 H 3.468888 2.170499 3.393180 3.985046 4.311941 15 O 3.357448 3.713046 3.701199 3.336149 2.785803 16 C 2.945827 2.829727 3.758712 3.469210 2.426598 17 O 3.465621 3.367637 4.825628 4.316324 2.688772 18 C 3.499500 3.770601 2.826458 2.944098 3.357527 19 O 4.354044 4.841005 3.367304 3.474710 4.208166 20 C 2.834738 2.167765 2.919067 3.181937 2.899271 21 H 3.513532 2.419163 3.632986 4.051610 3.663416 22 C 3.199881 2.922067 2.173102 2.835169 3.425332 23 H 4.061939 3.624873 2.426830 3.517354 4.442984 6 7 8 9 10 6 H 0.000000 7 H 2.909462 0.000000 8 H 2.261737 1.799723 0.000000 9 H 4.205405 2.489582 2.586733 0.000000 10 H 2.597204 4.160212 4.222311 4.881182 0.000000 11 C 3.454167 3.393313 2.985239 2.171367 3.395614 12 H 4.481064 4.312021 3.820741 2.514699 4.310215 13 C 2.967322 3.832312 3.477274 3.393862 2.173070 14 H 3.801185 4.929180 4.508400 4.309990 2.512517 15 O 4.405237 2.731473 4.373327 4.093613 4.112441 16 C 3.974082 3.293473 4.555590 4.447518 2.957616 17 O 4.300586 4.136284 5.317568 5.585650 3.110048 18 C 4.586395 2.405514 3.960785 2.947354 4.461338 19 O 5.357188 2.693077 4.291128 3.099289 5.603198 20 C 3.888175 3.381385 4.273172 3.665327 2.557477 21 H 4.435742 4.405068 5.079451 4.412881 2.495243 22 C 4.284155 2.881106 3.888589 2.563610 3.665974 23 H 5.077283 3.657768 4.440896 2.512685 4.400560 11 12 13 14 15 11 C 0.000000 12 H 1.099912 0.000000 13 C 1.394275 2.169551 0.000000 14 H 2.171575 2.511434 1.099831 0.000000 15 O 4.533097 5.404068 4.537790 5.409097 0.000000 16 C 4.178724 5.086912 3.782638 4.492034 1.409061 17 O 5.160190 6.108044 4.525133 5.119386 2.234068 18 C 3.777075 4.483325 4.179513 5.084250 1.409779 19 O 4.518310 5.106307 5.161169 6.104230 2.233690 20 C 2.984737 3.769745 2.633809 3.263150 2.360362 21 H 3.284949 3.901142 2.646502 2.896323 3.340584 22 C 2.632719 3.261582 2.981659 3.762369 2.360987 23 H 2.636576 2.885450 3.267510 3.876425 3.344743 16 17 18 19 20 16 C 0.000000 17 O 1.220522 0.000000 18 C 2.279253 3.406769 0.000000 19 O 3.406051 4.437425 1.220474 0.000000 20 C 1.488988 2.503675 2.329422 3.538221 0.000000 21 H 2.247858 2.930993 3.344499 4.531723 1.092748 22 C 2.330690 3.539364 1.488335 2.503377 1.409694 23 H 3.348307 4.535575 2.250207 2.934034 2.234274 21 22 23 21 H 0.000000 22 C 2.234002 0.000000 23 H 2.694018 1.092355 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 0.978851 -0.774040 1.432906 2 6 0 1.382035 -1.349201 0.118777 3 6 0 1.358693 1.359694 0.150275 4 6 0 0.952165 0.747422 1.445910 5 1 0 -0.022023 -1.179297 1.744819 6 1 0 1.720457 -1.137278 2.198575 7 1 0 -0.068491 1.111791 1.744353 8 1 0 1.663347 1.123463 2.233844 9 1 0 1.190974 2.445613 0.061295 10 1 0 1.232618 -2.435036 0.002373 11 6 0 2.298942 0.721059 -0.655055 12 1 0 2.901157 1.292101 -1.376897 13 6 0 2.310924 -0.673060 -0.672113 14 1 0 2.919724 -1.219077 -1.407542 15 8 0 -2.077622 -0.009856 0.272536 16 6 0 -1.417331 -1.144133 -0.240188 17 8 0 -1.869072 -2.227119 0.095586 18 6 0 -1.432052 1.135071 -0.237228 19 8 0 -1.899085 2.210199 0.102680 20 6 0 -0.287387 -0.700064 -1.102230 21 1 0 0.070506 -1.338082 -1.913984 22 6 0 -0.295973 0.709601 -1.099459 23 1 0 0.064760 1.355907 -1.902826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201518 0.8814353 0.6759844 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6274343396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.009819 -0.001491 0.008882 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503948801727E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 0.000255358 -0.000202061 -0.000076538 2 6 -0.000476340 0.000045479 0.000003110 3 6 -0.001354412 0.000996852 -0.001034989 4 6 -0.000092711 -0.000027887 0.000022661 5 1 0.000077070 0.000010904 -0.000019953 6 1 -0.000031701 -0.000074335 -0.000039905 7 1 -0.000120601 0.000002105 0.000024006 8 1 0.000053151 -0.000005540 0.000104888 9 1 0.000149624 0.000073982 -0.000028117 10 1 -0.000035104 0.000033313 0.000052053 11 6 0.000165435 0.002166331 0.000989017 12 1 -0.000111181 -0.000109876 0.000013061 13 6 0.001570044 -0.003129829 0.000094265 14 1 -0.000123489 0.000369773 0.000158341 15 8 -0.000150221 0.000107921 -0.000015538 16 6 0.000344864 0.000123122 0.000428688 17 8 -0.000015485 0.000010538 -0.000043241 18 6 0.000234245 0.000249166 0.000101718 19 8 -0.000037568 0.000136401 -0.000074718 20 6 0.000418585 -0.000655719 -0.000335545 21 1 -0.000000435 0.000049885 0.000018307 22 6 -0.000684763 -0.000256985 -0.000147400 23 1 -0.000034365 0.000086459 -0.000194172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129829 RMS 0.000593789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406653 RMS 0.000264378 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 16 17 22 23 29 32 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 --- -0.06331 -0.00094 0.00421 0.00752 0.00908 Eigenvalues --- 0.01108 0.01288 0.01604 0.01965 0.02449 Eigenvalues --- 0.02621 0.02757 0.03118 0.03285 0.03527 Eigenvalues --- 0.03721 0.03729 0.03810 0.03962 0.04281 Eigenvalues --- 0.04368 0.04679 0.04875 0.05187 0.05670 Eigenvalues --- 0.06477 0.06765 0.07136 0.07359 0.08756 Eigenvalues --- 0.08870 0.09706 0.09891 0.10798 0.11488 Eigenvalues --- 0.13606 0.14312 0.15262 0.16809 0.22972 Eigenvalues --- 0.26315 0.27790 0.28996 0.30901 0.31391 Eigenvalues --- 0.31706 0.32036 0.32221 0.32277 0.32348 Eigenvalues --- 0.32877 0.33605 0.34478 0.36945 0.37514 Eigenvalues --- 0.40463 0.40923 0.41671 0.43879 0.47645 Eigenvalues --- 0.53906 1.10384 1.11509 Eigenvectors required to have negative eigenvalues: R7 R11 D85 D70 D67 1 0.54653 0.54421 0.14800 -0.14540 -0.14119 D43 D20 D83 D84 R15 1 -0.13830 0.13711 -0.13710 0.13047 0.12690 RFO step: Lambda0=1.345913109D-06 Lambda=-1.10430296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07820818 RMS(Int)= 0.00243151 Iteration 2 RMS(Cart)= 0.00314260 RMS(Int)= 0.00069276 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00069275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81582 0.00004 0.00000 -0.00430 -0.00438 2.81144 R2 2.87569 0.00058 0.00000 0.00337 0.00267 2.87836 R3 2.12396 0.00000 0.00000 0.00102 0.00102 2.12498 R4 2.12808 0.00002 0.00000 0.00037 0.00037 2.12845 R5 2.08291 -0.00005 0.00000 0.00004 0.00004 2.08296 R6 2.63582 0.00008 0.00000 -0.00493 -0.00451 2.63131 R7 4.09648 0.00023 0.00000 0.04928 0.04915 4.14563 R8 2.81488 0.00025 0.00000 0.00305 0.00260 2.81747 R9 2.08322 0.00003 0.00000 -0.00153 -0.00153 2.08169 R10 2.63241 0.00131 0.00000 0.02225 0.02267 2.65508 R11 4.10657 0.00017 0.00000 -0.05349 -0.05346 4.05310 R12 2.12422 0.00003 0.00000 -0.00064 -0.00064 2.12358 R13 2.12796 0.00003 0.00000 0.00087 0.00087 2.12882 R14 2.07853 -0.00013 0.00000 -0.00573 -0.00573 2.07280 R15 2.63480 0.00241 0.00000 0.03443 0.03532 2.67012 R16 2.07838 -0.00010 0.00000 -0.00408 -0.00408 2.07430 R17 2.66274 0.00025 0.00000 0.00866 0.00848 2.67122 R18 2.66410 -0.00004 0.00000 -0.00324 -0.00326 2.66084 R19 2.30645 0.00000 0.00000 -0.00009 -0.00009 2.30636 R20 2.81378 -0.00038 0.00000 -0.01197 -0.01206 2.80172 R21 2.30636 0.00015 0.00000 0.00080 0.00080 2.30716 R22 2.81255 -0.00025 0.00000 0.00029 0.00045 2.81300 R23 2.06500 -0.00001 0.00000 -0.00266 -0.00266 2.06233 R24 2.66394 0.00074 0.00000 0.00775 0.00763 2.67157 R25 2.06425 0.00000 0.00000 0.00347 0.00347 2.06772 A1 1.98036 0.00034 0.00000 0.00982 0.00786 1.98821 A2 1.92466 -0.00009 0.00000 -0.00633 -0.00543 1.91922 A3 1.87228 -0.00015 0.00000 0.00338 0.00367 1.87595 A4 1.92038 -0.00016 0.00000 -0.00283 -0.00269 1.91769 A5 1.90523 0.00000 0.00000 -0.00068 0.00032 1.90554 A6 1.85609 0.00004 0.00000 -0.00403 -0.00432 1.85177 A7 2.02274 0.00004 0.00000 -0.00666 -0.00678 2.01595 A8 2.08651 0.00019 0.00000 0.01513 0.01453 2.10104 A9 1.74445 -0.00032 0.00000 -0.01123 -0.01155 1.73290 A10 2.10358 -0.00024 0.00000 0.00106 0.00147 2.10506 A11 1.70229 0.00009 0.00000 0.00314 0.00400 1.70629 A12 1.61914 0.00024 0.00000 -0.01537 -0.01581 1.60333 A13 2.01926 0.00024 0.00000 0.01847 0.01830 2.03756 A14 2.09280 -0.00019 0.00000 -0.02719 -0.02762 2.06518 A15 1.74107 -0.00025 0.00000 0.00256 0.00234 1.74341 A16 2.10323 -0.00004 0.00000 -0.00522 -0.00517 2.09806 A17 1.70361 0.00011 0.00000 0.00258 0.00340 1.70700 A18 1.61514 0.00009 0.00000 0.02902 0.02841 1.64355 A19 1.98094 0.00013 0.00000 0.00222 -0.00030 1.98064 A20 1.92013 -0.00008 0.00000 -0.00202 -0.00133 1.91881 A21 1.90581 0.00000 0.00000 -0.00134 -0.00055 1.90526 A22 1.92357 -0.00005 0.00000 0.00423 0.00479 1.92836 A23 1.87444 -0.00002 0.00000 -0.00732 -0.00634 1.86810 A24 1.85400 0.00002 0.00000 0.00422 0.00384 1.85784 A25 2.10708 0.00013 0.00000 0.00802 0.00842 2.11550 A26 2.06154 -0.00022 0.00000 0.00230 0.00148 2.06301 A27 2.10178 0.00009 0.00000 -0.00947 -0.00913 2.09264 A28 2.06240 -0.00028 0.00000 -0.00731 -0.00815 2.05425 A29 2.10265 0.00056 0.00000 0.03900 0.03943 2.14208 A30 2.10521 -0.00027 0.00000 -0.02968 -0.02939 2.07582 A31 1.88346 0.00009 0.00000 0.00074 0.00065 1.88412 A32 2.02721 -0.00010 0.00000 -0.00728 -0.00721 2.02000 A33 1.90307 0.00009 0.00000 0.00130 0.00114 1.90421 A34 2.35290 0.00000 0.00000 0.00596 0.00602 2.35892 A35 2.02582 0.00008 0.00000 0.00295 0.00283 2.02865 A36 1.90377 -0.00009 0.00000 -0.00256 -0.00232 1.90145 A37 2.35360 0.00001 0.00000 -0.00039 -0.00052 2.35308 A38 1.74062 0.00000 0.00000 -0.02340 -0.02279 1.71784 A39 1.56215 -0.00007 0.00000 0.00831 0.00963 1.57179 A40 1.87866 0.00011 0.00000 -0.02360 -0.02614 1.85253 A41 2.09958 0.00005 0.00000 0.01842 0.01802 2.11760 A42 1.86760 -0.00021 0.00000 -0.00119 -0.00087 1.86674 A43 2.19853 0.00015 0.00000 0.00207 0.00152 2.20004 A44 1.73405 -0.00010 0.00000 0.04075 0.04163 1.77568 A45 1.87092 0.00015 0.00000 0.03084 0.02794 1.89887 A46 1.56530 0.00000 0.00000 -0.01126 -0.00986 1.55544 A47 1.86675 0.00012 0.00000 0.00166 0.00113 1.86788 A48 2.10482 -0.00019 0.00000 -0.02272 -0.02338 2.08144 A49 2.19962 0.00002 0.00000 -0.00785 -0.00832 2.19130 D1 -2.94659 0.00009 0.00000 -0.05887 -0.05838 -3.00497 D2 0.58678 0.00016 0.00000 -0.08418 -0.08393 0.50285 D3 -1.14050 0.00002 0.00000 -0.06332 -0.06193 -1.20243 D4 -0.78332 0.00006 0.00000 -0.06024 -0.06035 -0.84367 D5 2.75005 0.00013 0.00000 -0.08554 -0.08591 2.66414 D6 1.02277 0.00000 0.00000 -0.06468 -0.06391 0.95887 D7 1.23094 -0.00002 0.00000 -0.06642 -0.06626 1.16468 D8 -1.51887 0.00005 0.00000 -0.09173 -0.09181 -1.61069 D9 3.03704 -0.00008 0.00000 -0.07087 -0.06982 2.96722 D10 -0.01870 0.00009 0.00000 0.12437 0.12481 0.10611 D11 2.14570 0.00006 0.00000 0.13000 0.12986 2.27556 D12 -2.10918 0.00003 0.00000 0.13316 0.13342 -1.97576 D13 -2.18430 0.00009 0.00000 0.12766 0.12828 -2.05602 D14 -0.01989 0.00005 0.00000 0.13329 0.13333 0.11343 D15 2.00841 0.00003 0.00000 0.13645 0.13689 2.14530 D16 2.06825 0.00012 0.00000 0.13452 0.13482 2.20307 D17 -2.05053 0.00009 0.00000 0.14015 0.13987 -1.91066 D18 -0.02223 0.00006 0.00000 0.14331 0.14343 0.12121 D19 -0.60256 0.00006 0.00000 0.01630 0.01638 -0.58618 D20 2.71004 0.00005 0.00000 0.00614 0.00633 2.71637 D21 2.94920 0.00006 0.00000 -0.00866 -0.00883 2.94038 D22 -0.02137 0.00005 0.00000 -0.01882 -0.01888 -0.04026 D23 1.19649 -0.00014 0.00000 -0.00315 -0.00412 1.19237 D24 -1.77409 -0.00016 0.00000 -0.01331 -0.01417 -1.78827 D25 -0.86458 0.00003 0.00000 -0.07898 -0.07919 -0.94377 D26 -2.97100 -0.00002 0.00000 -0.09721 -0.09719 -3.06819 D27 1.08082 -0.00017 0.00000 -0.09716 -0.09645 0.98438 D28 1.19601 0.00001 0.00000 -0.08783 -0.08800 1.10801 D29 -0.91041 -0.00003 0.00000 -0.10606 -0.10600 -1.01641 D30 3.14142 -0.00018 0.00000 -0.10601 -0.10526 3.03616 D31 -2.97027 -0.00018 0.00000 -0.08915 -0.08886 -3.05914 D32 1.20648 -0.00022 0.00000 -0.10739 -0.10686 1.09962 D33 -1.02487 -0.00037 0.00000 -0.10733 -0.10612 -1.13099 D34 2.96802 -0.00009 0.00000 -0.05932 -0.05944 2.90858 D35 0.80548 -0.00004 0.00000 -0.06155 -0.06118 0.74431 D36 -1.20693 -0.00003 0.00000 -0.06469 -0.06468 -1.27161 D37 -0.55891 -0.00006 0.00000 -0.09781 -0.09749 -0.65640 D38 -2.72144 -0.00001 0.00000 -0.10005 -0.09923 -2.82067 D39 1.54933 0.00001 0.00000 -0.10318 -0.10273 1.44660 D40 1.16325 -0.00015 0.00000 -0.06904 -0.07011 1.09315 D41 -0.99928 -0.00010 0.00000 -0.07127 -0.07184 -1.07112 D42 -3.01169 -0.00008 0.00000 -0.07441 -0.07535 -3.08704 D43 -2.71673 -0.00007 0.00000 0.03035 0.02959 -2.68714 D44 0.59533 -0.00004 0.00000 0.02565 0.02538 0.62071 D45 0.02084 0.00003 0.00000 -0.00511 -0.00486 0.01598 D46 -2.95028 0.00006 0.00000 -0.00981 -0.00907 -2.95936 D47 1.77261 0.00020 0.00000 0.01474 0.01550 1.78811 D48 -1.19851 0.00023 0.00000 0.01003 0.01129 -1.18722 D49 0.87643 0.00033 0.00000 -0.05977 -0.05917 0.81726 D50 -1.06305 0.00019 0.00000 -0.08682 -0.08738 -1.15043 D51 2.98819 0.00013 0.00000 -0.08125 -0.08109 2.90710 D52 -1.18006 0.00011 0.00000 -0.08033 -0.07978 -1.25985 D53 -3.11955 -0.00003 0.00000 -0.10739 -0.10800 3.05564 D54 0.93169 -0.00009 0.00000 -0.10182 -0.10170 0.82999 D55 2.98714 0.00011 0.00000 -0.08068 -0.08052 2.90662 D56 1.04766 -0.00003 0.00000 -0.10774 -0.10874 0.93892 D57 -1.18429 -0.00009 0.00000 -0.10216 -0.10244 -1.28673 D58 -0.00105 -0.00006 0.00000 0.01117 0.01107 0.01002 D59 2.96927 0.00003 0.00000 0.02836 0.02769 2.99695 D60 -2.97271 -0.00004 0.00000 0.00471 0.00515 -2.96756 D61 -0.00239 0.00006 0.00000 0.02190 0.02177 0.01937 D62 -3.12579 0.00006 0.00000 0.01884 0.01800 -3.10778 D63 0.01361 0.00003 0.00000 0.01079 0.01026 0.02388 D64 3.12599 -0.00007 0.00000 -0.00084 0.00002 3.12601 D65 -0.01438 -0.00007 0.00000 0.00158 0.00218 -0.01220 D66 1.94647 0.00008 0.00000 -0.05490 -0.05657 1.88990 D67 -2.67576 0.00001 0.00000 -0.05505 -0.05528 -2.73103 D68 -0.00759 0.00002 0.00000 -0.01947 -0.01914 -0.02673 D69 -1.19789 0.00005 0.00000 -0.06512 -0.06648 -1.26438 D70 0.46306 -0.00002 0.00000 -0.06526 -0.06519 0.39787 D71 3.13123 -0.00001 0.00000 -0.02968 -0.02905 3.10217 D72 -1.93316 -0.00008 0.00000 -0.06376 -0.06222 -1.99538 D73 0.00963 0.00008 0.00000 -0.01380 -0.01417 -0.00454 D74 2.68818 0.00002 0.00000 -0.07027 -0.06975 2.61842 D75 1.20999 -0.00008 0.00000 -0.06070 -0.05950 1.15049 D76 -3.13041 0.00009 0.00000 -0.01074 -0.01145 3.14133 D77 -0.45186 0.00002 0.00000 -0.06721 -0.06703 -0.51889 D78 -0.01211 -0.00002 0.00000 0.11520 0.11557 0.10345 D79 -1.85862 -0.00002 0.00000 0.05631 0.05607 -1.80255 D80 1.77841 0.00012 0.00000 0.12162 0.12105 1.89946 D81 1.84530 -0.00006 0.00000 0.07857 0.07926 1.92456 D82 -0.00121 -0.00006 0.00000 0.01969 0.01976 0.01856 D83 -2.64736 0.00007 0.00000 0.08499 0.08474 -2.56262 D84 -1.80424 -0.00009 0.00000 0.12239 0.12331 -1.68093 D85 2.63243 -0.00009 0.00000 0.06351 0.06382 2.69625 D86 -0.01372 0.00004 0.00000 0.12881 0.12879 0.11507 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.361611 0.001800 NO RMS Displacement 0.078044 0.001200 NO Predicted change in Energy=-5.894593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608515 -0.879476 0.144494 2 6 0 -0.169236 -1.000466 0.501208 3 6 0 -1.071888 1.568405 0.414028 4 6 0 -2.133894 0.549913 0.173760 5 1 0 -1.792758 -1.333859 -0.867472 6 1 0 -2.192566 -1.503473 0.878064 7 1 0 -2.686215 0.774780 -0.778705 8 1 0 -2.883393 0.651394 1.008633 9 1 0 -1.340744 2.619463 0.223038 10 1 0 0.272555 -2.000259 0.359095 11 6 0 -0.039013 1.255117 1.313508 12 1 0 0.505475 2.041756 1.850049 13 6 0 0.422970 -0.079337 1.361250 14 1 0 1.316720 -0.311014 1.954898 15 8 0 -0.911338 -0.073085 -2.968519 16 6 0 0.063508 -0.854584 -2.307417 17 8 0 0.188507 -1.999330 -2.711754 18 6 0 -0.886517 1.217906 -2.406964 19 8 0 -1.665428 2.028582 -2.883083 20 6 0 0.714196 -0.033259 -1.258537 21 1 0 1.713160 -0.271711 -0.889440 22 6 0 0.138911 1.256229 -1.328591 23 1 0 0.656935 2.196376 -1.116396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487752 0.000000 3 C 2.520464 2.724239 0.000000 4 C 1.523165 2.524040 1.490943 0.000000 5 H 1.124492 2.149479 3.253464 2.179251 0.000000 6 H 1.126327 2.118702 3.302677 2.171607 1.798753 7 H 2.179517 3.335395 2.158356 1.123749 2.291834 8 H 2.171546 3.217572 2.115659 1.126525 2.941170 9 H 3.510049 3.814931 1.101583 2.216879 4.125807 10 H 2.200144 1.102252 3.813909 3.511228 2.492804 11 C 2.895932 2.400926 1.405007 2.486939 3.812491 12 H 3.988918 3.395545 2.185016 3.464363 4.905260 13 C 2.499530 1.392429 2.418033 2.888536 3.383855 14 H 3.486791 2.190120 3.407630 3.977485 4.322133 15 O 3.290467 3.667391 3.763229 3.428803 2.604007 16 C 2.967852 2.822025 3.816577 3.599642 2.397680 17 O 3.555491 3.383613 4.907937 4.496485 2.787407 18 C 3.380862 3.727349 2.848720 2.943179 3.114934 19 O 4.198364 4.781961 3.381567 3.427858 3.922360 20 C 2.842458 2.193774 2.924534 3.240861 2.851195 21 H 3.531561 2.451204 3.583511 4.074958 3.663346 22 C 3.128053 2.921608 2.144810 2.814531 3.263822 23 H 4.022806 3.676820 2.392776 3.487703 4.304128 6 7 8 9 10 6 H 0.000000 7 H 2.859897 0.000000 8 H 2.266659 1.802409 0.000000 9 H 4.260664 2.493318 2.621110 0.000000 10 H 2.567673 4.213045 4.172909 4.895209 0.000000 11 C 3.526644 3.408189 2.923684 2.178318 3.406677 12 H 4.559915 4.324634 3.758392 2.527734 4.314519 13 C 3.017061 3.869877 3.404459 3.419025 2.171838 14 H 3.859613 4.967395 4.411643 4.318466 2.547629 15 O 4.299274 2.943526 4.497956 4.197647 4.023508 16 C 3.957046 3.542988 4.684910 4.521518 2.909735 17 O 4.336148 4.438061 5.504924 5.681977 3.072000 18 C 4.461286 2.467083 3.996842 3.014563 4.398990 19 O 5.186474 2.653758 4.304130 3.178451 5.522595 20 C 3.895620 3.527883 4.307140 3.668075 2.584738 21 H 4.460493 4.523483 5.057974 4.350037 2.573336 22 C 4.233328 2.918134 3.868173 2.540736 3.670267 23 H 5.078032 3.648509 4.408700 2.442091 4.465038 11 12 13 14 15 11 C 0.000000 12 H 1.096879 0.000000 13 C 1.412967 2.178248 0.000000 14 H 2.168446 2.490911 1.097671 0.000000 15 O 4.567365 5.449634 4.530709 5.409334 0.000000 16 C 4.191950 5.086122 3.766874 4.475861 1.413549 17 O 5.181305 6.102532 4.508959 5.089295 2.232937 18 C 3.815960 4.553957 4.194882 5.120321 1.408056 19 O 4.566711 5.207258 5.178715 6.145972 2.234492 20 C 2.973659 3.743335 2.636327 3.281211 2.359659 21 H 3.202232 3.783574 2.601385 2.872102 3.354104 22 C 2.648083 3.294720 3.016567 3.824237 2.357851 23 H 2.697173 2.974331 3.372290 4.019349 3.322694 16 17 18 19 20 16 C 0.000000 17 O 1.220474 0.000000 18 C 2.282033 3.405758 0.000000 19 O 3.410756 4.437398 1.220896 0.000000 20 C 1.482605 2.500725 2.333791 3.543014 0.000000 21 H 2.252055 2.937697 3.358595 4.547616 1.091339 22 C 2.327942 3.537550 1.488576 2.503720 1.413732 23 H 3.328519 4.513152 2.237233 2.922791 2.234895 21 22 23 21 H 0.000000 22 C 2.237345 0.000000 23 H 2.694174 1.094190 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 0.893536 -0.632826 1.492094 2 6 0 1.283067 -1.390290 0.272290 3 6 0 1.458682 1.314045 -0.005585 4 6 0 1.067686 0.874965 1.364540 5 1 0 -0.169349 -0.872759 1.769924 6 1 0 1.530771 -1.008372 2.341512 7 1 0 0.128782 1.398274 1.692288 8 1 0 1.882599 1.213644 2.064735 9 1 0 1.379751 2.391204 -0.222341 10 1 0 1.043018 -2.466013 0.284737 11 6 0 2.351305 0.509889 -0.734009 12 1 0 2.992348 0.936176 -1.515346 13 6 0 2.262279 -0.892186 -0.583220 14 1 0 2.855802 -1.536241 -1.244887 15 8 0 -2.081548 0.068862 0.274030 16 6 0 -1.480992 -1.110264 -0.223078 17 8 0 -2.008753 -2.157268 0.115756 18 6 0 -1.375890 1.169196 -0.249357 19 8 0 -1.782759 2.274167 0.073259 20 6 0 -0.323672 -0.743684 -1.074164 21 1 0 0.049718 -1.419062 -1.845829 22 6 0 -0.265798 0.668517 -1.105437 23 1 0 0.069811 1.272882 -1.953589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205262 0.8764714 0.6714300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1137395793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999131 0.032157 -0.000562 0.026529 Ang= 4.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493864119999E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9990 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 -0.001558234 0.000704562 -0.000077271 2 6 0.003111670 0.000741255 0.000440648 3 6 0.009079874 -0.006610990 0.007640451 4 6 0.000304791 0.000272635 -0.000256687 5 1 -0.000349058 -0.000092822 0.000022794 6 1 0.000064523 0.000379343 0.000167033 7 1 0.000509741 0.000154881 -0.000091529 8 1 -0.000120466 -0.000172118 -0.000304841 9 1 -0.000569053 -0.000513123 -0.000148708 10 1 0.000581767 0.000013662 0.000061736 11 6 -0.002067381 -0.013517668 -0.006669931 12 1 0.000111509 0.000953495 -0.000000530 13 6 -0.009135699 0.019461251 -0.001303667 14 1 0.000510455 -0.002400920 -0.001112948 15 8 0.000765568 -0.000910455 0.000386074 16 6 -0.001581481 -0.000388327 -0.002759013 17 8 -0.000100563 -0.000390803 0.000547939 18 6 -0.000954412 -0.001110136 -0.000327881 19 8 0.000491972 -0.000480496 0.000179452 20 6 -0.003602077 0.003577410 0.002357620 21 1 0.000258932 -0.000278010 -0.000718031 22 6 0.003944949 0.001018518 0.001012548 23 1 0.000302674 -0.000411143 0.000954742 ------------------------------------------------------------------- Cartesian Forces: Max 0.019461251 RMS 0.003747878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014995639 RMS 0.001698077 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 22 23 26 28 31 32 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 --- -0.06455 -0.00007 0.00232 0.00794 0.00867 Eigenvalues --- 0.01108 0.01268 0.01577 0.01962 0.02452 Eigenvalues --- 0.02650 0.02798 0.03121 0.03291 0.03547 Eigenvalues --- 0.03716 0.03726 0.03793 0.04050 0.04342 Eigenvalues --- 0.04403 0.04685 0.04867 0.05290 0.05817 Eigenvalues --- 0.06486 0.06856 0.07139 0.07359 0.08842 Eigenvalues --- 0.09073 0.09691 0.09924 0.10840 0.11493 Eigenvalues --- 0.13677 0.14467 0.15256 0.16846 0.23044 Eigenvalues --- 0.26324 0.28496 0.28982 0.30947 0.31418 Eigenvalues --- 0.31719 0.32039 0.32235 0.32287 0.32354 Eigenvalues --- 0.32891 0.33621 0.34685 0.37062 0.37629 Eigenvalues --- 0.40472 0.40923 0.41795 0.44053 0.47879 Eigenvalues --- 0.54598 1.10385 1.11510 Eigenvectors required to have negative eigenvalues: R11 R7 D70 D67 D85 1 -0.54742 -0.53514 0.15611 0.14683 -0.14586 D83 D80 D43 D20 R15 1 0.14305 0.13886 0.13864 -0.13602 -0.13026 RFO step: Lambda0=6.231687313D-05 Lambda=-1.83400175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067079 RMS(Int)= 0.00033488 Iteration 2 RMS(Cart)= 0.00036373 RMS(Int)= 0.00009976 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81144 -0.00019 0.00000 0.00388 0.00391 2.81536 R2 2.87836 -0.00342 0.00000 -0.00224 -0.00231 2.87606 R3 2.12498 0.00007 0.00000 -0.00027 -0.00027 2.12472 R4 2.12845 -0.00013 0.00000 -0.00073 -0.00073 2.12772 R5 2.08296 0.00021 0.00000 -0.00008 -0.00008 2.08287 R6 2.63131 -0.00137 0.00000 -0.00244 -0.00236 2.62895 R7 4.14563 -0.00191 0.00000 -0.01410 -0.01406 4.13157 R8 2.81747 -0.00133 0.00000 -0.00109 -0.00118 2.81629 R9 2.08169 -0.00032 0.00000 0.00182 0.00182 2.08351 R10 2.65508 -0.00948 0.00000 -0.03102 -0.03107 2.62401 R11 4.05310 -0.00072 0.00000 0.04249 0.04247 4.09557 R12 2.12358 -0.00014 0.00000 0.00004 0.00004 2.12362 R13 2.12882 -0.00016 0.00000 -0.00087 -0.00087 2.12796 R14 2.07280 0.00074 0.00000 0.00707 0.00707 2.07987 R15 2.67012 -0.01500 0.00000 -0.03707 -0.03703 2.63309 R16 2.07430 0.00032 0.00000 0.00488 0.00488 2.07918 R17 2.67122 -0.00143 0.00000 -0.00680 -0.00683 2.66440 R18 2.66084 0.00055 0.00000 0.00266 0.00266 2.66350 R19 2.30636 0.00017 0.00000 0.00019 0.00019 2.30655 R20 2.80172 0.00194 0.00000 0.00889 0.00888 2.81060 R21 2.30716 -0.00070 0.00000 -0.00069 -0.00069 2.30647 R22 2.81300 0.00104 0.00000 0.00282 0.00284 2.81584 R23 2.06233 0.00005 0.00000 0.00079 0.00079 2.06312 R24 2.67157 -0.00501 0.00000 -0.01211 -0.01206 2.65951 R25 2.06772 -0.00002 0.00000 -0.00180 -0.00180 2.06592 A1 1.98821 -0.00250 0.00000 -0.00528 -0.00565 1.98256 A2 1.91922 0.00056 0.00000 0.00118 0.00140 1.92063 A3 1.87595 0.00118 0.00000 -0.00107 -0.00108 1.87487 A4 1.91769 0.00128 0.00000 0.00236 0.00243 1.92012 A5 1.90554 -0.00006 0.00000 -0.00036 -0.00024 1.90530 A6 1.85177 -0.00035 0.00000 0.00372 0.00367 1.85544 A7 2.01595 -0.00022 0.00000 0.00532 0.00538 2.02134 A8 2.10104 -0.00099 0.00000 -0.00712 -0.00726 2.09378 A9 1.73290 0.00191 0.00000 0.01374 0.01376 1.74666 A10 2.10506 0.00125 0.00000 0.00029 0.00032 2.10537 A11 1.70629 -0.00059 0.00000 -0.00359 -0.00364 1.70264 A12 1.60333 -0.00136 0.00000 -0.00608 -0.00595 1.59738 A13 2.03756 -0.00145 0.00000 -0.01323 -0.01330 2.02426 A14 2.06518 0.00118 0.00000 0.02095 0.02089 2.08607 A15 1.74341 0.00137 0.00000 -0.01077 -0.01088 1.73253 A16 2.09806 0.00017 0.00000 0.00038 0.00035 2.09840 A17 1.70700 -0.00067 0.00000 -0.00406 -0.00412 1.70288 A18 1.64355 -0.00039 0.00000 -0.00370 -0.00363 1.63992 A19 1.98064 -0.00075 0.00000 -0.00366 -0.00416 1.97648 A20 1.91881 0.00050 0.00000 0.00227 0.00248 1.92129 A21 1.90526 -0.00007 0.00000 0.00155 0.00163 1.90689 A22 1.92836 0.00032 0.00000 -0.00283 -0.00278 1.92558 A23 1.86810 0.00008 0.00000 0.00495 0.00520 1.87330 A24 1.85784 -0.00005 0.00000 -0.00208 -0.00216 1.85568 A25 2.11550 -0.00136 0.00000 -0.00870 -0.00865 2.10685 A26 2.06301 0.00147 0.00000 0.00003 -0.00014 2.06287 A27 2.09264 -0.00007 0.00000 0.00904 0.00914 2.10178 A28 2.05425 0.00182 0.00000 0.00917 0.00911 2.06336 A29 2.14208 -0.00363 0.00000 -0.04274 -0.04269 2.09939 A30 2.07582 0.00178 0.00000 0.03161 0.03154 2.10736 A31 1.88412 -0.00055 0.00000 -0.00116 -0.00119 1.88292 A32 2.02000 0.00077 0.00000 0.00690 0.00687 2.02687 A33 1.90421 -0.00071 0.00000 -0.00199 -0.00206 1.90215 A34 2.35892 -0.00005 0.00000 -0.00473 -0.00477 2.35415 A35 2.02865 -0.00022 0.00000 -0.00148 -0.00149 2.02716 A36 1.90145 0.00031 0.00000 0.00219 0.00220 1.90365 A37 2.35308 -0.00009 0.00000 -0.00071 -0.00071 2.35237 A38 1.71784 -0.00007 0.00000 -0.01350 -0.01352 1.70431 A39 1.57179 0.00048 0.00000 0.00053 0.00050 1.57229 A40 1.85253 -0.00061 0.00000 0.01366 0.01366 1.86619 A41 2.11760 -0.00032 0.00000 -0.00446 -0.00450 2.11310 A42 1.86674 0.00142 0.00000 0.00408 0.00412 1.87086 A43 2.20004 -0.00105 0.00000 -0.00065 -0.00066 2.19938 A44 1.77568 0.00068 0.00000 0.00232 0.00226 1.77794 A45 1.89887 -0.00110 0.00000 -0.02082 -0.02085 1.87802 A46 1.55544 0.00029 0.00000 -0.00220 -0.00214 1.55330 A47 1.86788 -0.00046 0.00000 -0.00271 -0.00281 1.86507 A48 2.08144 0.00090 0.00000 0.00788 0.00782 2.08926 A49 2.19130 -0.00027 0.00000 0.00717 0.00706 2.19836 D1 -3.00497 -0.00073 0.00000 0.02397 0.02392 -2.98105 D2 0.50285 -0.00114 0.00000 0.02812 0.02819 0.53103 D3 -1.20243 -0.00046 0.00000 0.02863 0.02866 -1.17377 D4 -0.84367 -0.00044 0.00000 0.02412 0.02407 -0.81961 D5 2.66414 -0.00085 0.00000 0.02827 0.02833 2.69247 D6 0.95887 -0.00017 0.00000 0.02878 0.02880 0.98767 D7 1.16468 0.00009 0.00000 0.02855 0.02855 1.19323 D8 -1.61069 -0.00032 0.00000 0.03270 0.03281 -1.57788 D9 2.96722 0.00036 0.00000 0.03321 0.03328 3.00050 D10 0.10611 -0.00060 0.00000 -0.05408 -0.05387 0.05223 D11 2.27556 -0.00035 0.00000 -0.05874 -0.05866 2.21690 D12 -1.97576 -0.00017 0.00000 -0.05907 -0.05891 -2.03466 D13 -2.05602 -0.00051 0.00000 -0.05360 -0.05346 -2.10948 D14 0.11343 -0.00025 0.00000 -0.05826 -0.05825 0.05518 D15 2.14530 -0.00008 0.00000 -0.05858 -0.05850 2.08681 D16 2.20307 -0.00078 0.00000 -0.05920 -0.05912 2.14395 D17 -1.91066 -0.00052 0.00000 -0.06386 -0.06391 -1.97457 D18 0.12121 -0.00035 0.00000 -0.06418 -0.06415 0.05705 D19 -0.58618 -0.00032 0.00000 -0.00488 -0.00485 -0.59103 D20 2.71637 -0.00031 0.00000 0.00624 0.00599 2.72236 D21 2.94038 -0.00041 0.00000 -0.00145 -0.00133 2.93905 D22 -0.04026 -0.00040 0.00000 0.00966 0.00951 -0.03075 D23 1.19237 0.00093 0.00000 0.00640 0.00650 1.19887 D24 -1.78827 0.00095 0.00000 0.01751 0.01734 -1.77093 D25 -0.94377 0.00008 0.00000 0.00068 0.00062 -0.94315 D26 -3.06819 0.00033 0.00000 0.00637 0.00629 -3.06190 D27 0.98438 0.00141 0.00000 0.00378 0.00363 0.98800 D28 1.10801 0.00016 0.00000 0.00859 0.00860 1.11661 D29 -1.01641 0.00041 0.00000 0.01428 0.01427 -1.00214 D30 3.03616 0.00149 0.00000 0.01168 0.01161 3.04777 D31 -3.05914 0.00111 0.00000 0.00736 0.00746 -3.05168 D32 1.09962 0.00136 0.00000 0.01305 0.01313 1.11275 D33 -1.13099 0.00245 0.00000 0.01046 0.01047 -1.12053 D34 2.90858 0.00039 0.00000 0.02572 0.02580 2.93437 D35 0.74431 0.00004 0.00000 0.02764 0.02774 0.77205 D36 -1.27161 -0.00011 0.00000 0.02880 0.02884 -1.24278 D37 -0.65640 0.00018 0.00000 0.04533 0.04550 -0.61089 D38 -2.82067 -0.00017 0.00000 0.04726 0.04745 -2.77322 D39 1.44660 -0.00032 0.00000 0.04842 0.04855 1.49514 D40 1.09315 0.00084 0.00000 0.04052 0.04045 1.13360 D41 -1.07112 0.00048 0.00000 0.04245 0.04240 -1.02873 D42 -3.08704 0.00034 0.00000 0.04361 0.04349 -3.04355 D43 -2.68714 0.00059 0.00000 -0.01289 -0.01315 -2.70029 D44 0.62071 0.00033 0.00000 -0.01630 -0.01646 0.60425 D45 0.01598 -0.00001 0.00000 0.00429 0.00432 0.02030 D46 -2.95936 -0.00028 0.00000 0.00088 0.00101 -2.95834 D47 1.78811 -0.00101 0.00000 -0.00265 -0.00265 1.78546 D48 -1.18722 -0.00127 0.00000 -0.00606 -0.00597 -1.19319 D49 0.81726 -0.00194 0.00000 -0.02000 -0.01994 0.79732 D50 -1.15043 -0.00133 0.00000 -0.01037 -0.01027 -1.16070 D51 2.90710 -0.00088 0.00000 -0.01218 -0.01218 2.89492 D52 -1.25985 -0.00059 0.00000 -0.00231 -0.00230 -1.26214 D53 3.05564 0.00003 0.00000 0.00731 0.00738 3.06302 D54 0.82999 0.00047 0.00000 0.00550 0.00546 0.83545 D55 2.90662 -0.00056 0.00000 -0.00126 -0.00124 2.90538 D56 0.93892 0.00005 0.00000 0.00837 0.00843 0.94735 D57 -1.28673 0.00049 0.00000 0.00656 0.00652 -1.28021 D58 0.01002 0.00028 0.00000 0.00043 0.00037 0.01040 D59 2.99695 -0.00026 0.00000 -0.01725 -0.01758 2.97938 D60 -2.96756 0.00015 0.00000 -0.00121 -0.00118 -2.96874 D61 0.01937 -0.00038 0.00000 -0.01888 -0.01913 0.00024 D62 -3.10778 -0.00035 0.00000 -0.03209 -0.03215 -3.13993 D63 0.02388 -0.00012 0.00000 -0.01716 -0.01711 0.00677 D64 3.12601 0.00024 0.00000 0.01486 0.01489 3.14090 D65 -0.01220 0.00017 0.00000 0.01438 0.01441 0.00220 D66 1.88990 -0.00036 0.00000 0.02389 0.02386 1.91376 D67 -2.73103 0.00010 0.00000 0.01517 0.01520 -2.71584 D68 -0.02673 -0.00005 0.00000 0.01315 0.01317 -0.01357 D69 -1.26438 -0.00005 0.00000 0.04306 0.04302 -1.22136 D70 0.39787 0.00041 0.00000 0.03435 0.03436 0.43223 D71 3.10217 0.00026 0.00000 0.03233 0.03232 3.13450 D72 -1.99538 0.00089 0.00000 0.01687 0.01692 -1.97846 D73 -0.00454 -0.00020 0.00000 -0.00618 -0.00618 -0.01072 D74 2.61842 -0.00008 0.00000 0.01602 0.01603 2.63445 D75 1.15049 0.00080 0.00000 0.01627 0.01631 1.16680 D76 3.14133 -0.00029 0.00000 -0.00678 -0.00679 3.13454 D77 -0.51889 -0.00017 0.00000 0.01541 0.01541 -0.50348 D78 0.10345 -0.00001 0.00000 -0.00387 -0.00381 0.09964 D79 -1.80255 -0.00008 0.00000 0.00396 0.00395 -1.79860 D80 1.89946 -0.00066 0.00000 -0.02000 -0.02003 1.87942 D81 1.92456 0.00021 0.00000 -0.01202 -0.01195 1.91261 D82 0.01856 0.00014 0.00000 -0.00420 -0.00419 0.01437 D83 -2.56262 -0.00044 0.00000 -0.02816 -0.02818 -2.59080 D84 -1.68093 0.00034 0.00000 -0.01531 -0.01526 -1.69619 D85 2.69625 0.00026 0.00000 -0.00749 -0.00749 2.68876 D86 0.11507 -0.00031 0.00000 -0.03145 -0.03148 0.08359 Item Value Threshold Converged? Maximum Force 0.014996 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.084228 0.001800 NO RMS Displacement 0.020692 0.001200 NO Predicted change in Energy=-9.561858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611332 -0.886300 0.154892 2 6 0 -0.164533 -0.995351 0.493199 3 6 0 -1.071948 1.554684 0.434710 4 6 0 -2.132116 0.543759 0.160627 5 1 0 -1.810874 -1.364518 -0.842935 6 1 0 -2.181694 -1.490458 0.914775 7 1 0 -2.646121 0.771130 -0.812492 8 1 0 -2.913778 0.651118 0.964061 9 1 0 -1.348127 2.606161 0.251048 10 1 0 0.288865 -1.989356 0.347428 11 6 0 -0.042614 1.245569 1.313931 12 1 0 0.495873 2.041146 1.851009 13 6 0 0.420667 -0.068053 1.349382 14 1 0 1.328717 -0.329170 1.913140 15 8 0 -0.906793 -0.065629 -2.971613 16 6 0 0.050932 -0.851055 -2.297974 17 8 0 0.153240 -2.009407 -2.668862 18 6 0 -0.877513 1.227433 -2.411505 19 8 0 -1.655163 2.038080 -2.888799 20 6 0 0.711956 -0.020264 -1.256381 21 1 0 1.712270 -0.263324 -0.892755 22 6 0 0.149366 1.267499 -1.332502 23 1 0 0.662150 2.206371 -1.107235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489823 0.000000 3 C 2.515480 2.707306 0.000000 4 C 1.521945 2.520089 1.490318 0.000000 5 H 1.124352 2.152203 3.271105 2.179875 0.000000 6 H 1.125940 2.119386 3.276414 2.170077 1.800809 7 H 2.180297 3.314147 2.155804 1.123771 2.293373 8 H 2.171352 3.238969 2.118722 1.126068 2.923084 9 H 3.503685 3.798739 1.102547 2.208238 4.144542 10 H 2.205573 1.102209 3.797321 3.508947 2.493248 11 C 2.889484 2.389600 1.388565 2.487703 3.819865 12 H 3.985858 3.391179 2.168089 3.464951 4.917007 13 C 2.495066 1.391182 2.387007 2.881692 3.386273 14 H 3.470695 2.165600 3.390849 3.976264 4.304059 15 O 3.308309 3.663367 3.775675 3.418142 2.652498 16 C 2.963261 2.803193 3.809987 3.571543 2.418078 17 O 3.514068 3.335854 4.882212 4.443818 2.758195 18 C 3.404813 3.726448 2.871557 2.942329 3.170139 19 O 4.221134 4.781380 3.408742 3.429210 3.973347 20 C 2.852960 2.186334 2.919343 3.227193 2.888361 21 H 3.540056 2.445224 3.580390 4.066977 3.691566 22 C 3.154560 2.924416 2.167284 2.821063 3.318092 23 H 4.040581 3.673665 2.410266 3.489938 4.351660 6 7 8 9 10 6 H 0.000000 7 H 2.883388 0.000000 8 H 2.263785 1.800607 0.000000 9 H 4.232925 2.486613 2.604198 0.000000 10 H 2.583494 4.192832 4.196338 4.879324 0.000000 11 C 3.495831 3.394852 2.952857 2.164555 3.392454 12 H 4.529694 4.310372 3.787423 2.505884 4.306803 13 C 2.997399 3.844882 3.432812 3.389158 2.170872 14 H 3.829923 4.943589 4.456510 4.306300 2.507780 15 O 4.331226 2.896071 4.475628 4.209368 4.018253 16 C 3.964241 3.480264 4.656919 4.517435 2.889721 17 O 4.308559 4.360496 5.448222 5.664225 3.019404 18 C 4.489093 2.427556 3.984089 3.035055 4.395438 19 O 5.214882 2.626445 4.283960 3.205561 5.520204 20 C 3.904945 3.478509 4.304308 3.662566 2.574594 21 H 4.464973 4.480192 5.067967 4.348363 2.557992 22 C 4.253284 2.886442 3.877755 2.557759 3.667251 23 H 5.083553 3.618210 4.415466 2.458857 4.456401 11 12 13 14 15 11 C 0.000000 12 H 1.100619 0.000000 13 C 1.393373 2.169333 0.000000 14 H 2.172419 2.513143 1.100255 0.000000 15 O 4.564202 5.446435 4.520305 5.378454 0.000000 16 C 4.177373 5.077091 3.748733 4.431543 1.409937 17 O 5.147414 6.078948 4.470644 5.019928 2.234637 18 C 3.817887 4.551631 4.184235 5.098335 1.409463 19 O 4.570704 5.205069 5.167886 6.129113 2.234391 20 C 2.962806 3.735234 2.622429 3.243714 2.358904 21 H 3.197787 3.783972 2.594908 2.832754 3.349661 22 C 2.653478 3.294440 3.008289 3.804525 2.362073 23 H 2.698495 2.967516 3.356528 3.999493 3.331587 16 17 18 19 20 16 C 0.000000 17 O 1.220575 0.000000 18 C 2.279257 3.406731 0.000000 19 O 3.406896 4.438563 1.220532 0.000000 20 C 1.487307 2.502790 2.327545 3.536215 0.000000 21 H 2.253911 2.938356 3.352004 4.540953 1.091756 22 C 2.330257 3.538924 1.490078 2.504432 1.407350 23 H 3.337559 4.524428 2.242767 2.927837 2.232180 21 22 23 21 H 0.000000 22 C 2.231472 0.000000 23 H 2.692238 1.093239 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 0.908332 -0.648458 1.489096 2 6 0 1.292492 -1.374093 0.245935 3 6 0 1.456414 1.318818 0.020399 4 6 0 1.038078 0.863759 1.376484 5 1 0 -0.140211 -0.923577 1.787484 6 1 0 1.579033 -1.016515 2.315193 7 1 0 0.072955 1.357012 1.673298 8 1 0 1.815735 1.225152 2.106328 9 1 0 1.369412 2.400552 -0.174259 10 1 0 1.065101 -2.452472 0.229925 11 6 0 2.340903 0.544425 -0.718592 12 1 0 2.977516 1.001188 -1.491543 13 6 0 2.261579 -0.841469 -0.598205 14 1 0 2.832431 -1.498108 -1.271639 15 8 0 -2.087309 0.039002 0.264987 16 6 0 -1.458471 -1.121833 -0.229936 17 8 0 -1.940631 -2.186268 0.122631 18 6 0 -1.398020 1.156555 -0.247400 19 8 0 -1.821791 2.250578 0.089097 20 6 0 -0.311803 -0.722210 -1.088735 21 1 0 0.065715 -1.385692 -1.869249 22 6 0 -0.279579 0.684587 -1.111502 23 1 0 0.060607 1.305489 -1.944524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211929 0.8798378 0.6748208 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5359267331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.005513 0.000083 -0.007412 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500891419852E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9989 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 0.000143895 -0.000352564 -0.000530440 2 6 -0.001299971 -0.001762698 0.000277930 3 6 -0.006169447 0.002339044 -0.001819193 4 6 0.000419782 0.000045210 -0.000591119 5 1 -0.000213564 -0.000010472 0.000081122 6 1 0.000094156 -0.000019769 0.000058851 7 1 0.000016277 -0.000008563 0.000006962 8 1 0.000046929 -0.000016256 0.000014800 9 1 -0.000343691 -0.000193163 -0.000470594 10 1 0.000075165 -0.000055410 -0.000064638 11 6 0.002585913 0.004786163 0.003615634 12 1 0.000103956 -0.000405760 -0.000286950 13 6 0.003369709 -0.005226102 0.001259475 14 1 -0.000046146 0.000744738 0.000180598 15 8 -0.000164442 0.000034655 0.000310132 16 6 -0.000319776 -0.000440782 0.000443303 17 8 0.000211108 0.000297708 -0.000178275 18 6 -0.000286466 0.000250155 0.000266200 19 8 0.000302975 -0.000213535 -0.000170847 20 6 -0.000367174 -0.000320270 -0.001023026 21 1 0.000188714 -0.000567784 -0.000415870 22 6 0.001971605 0.001209481 -0.002130399 23 1 -0.000319505 -0.000114026 0.001166346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169447 RMS 0.001480502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005183323 RMS 0.000704669 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 16 17 21 22 23 26 28 29 31 32 34 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 --- -0.06719 -0.00268 0.00317 0.00733 0.00894 Eigenvalues --- 0.01104 0.01259 0.01562 0.01961 0.02451 Eigenvalues --- 0.02630 0.02802 0.03108 0.03298 0.03552 Eigenvalues --- 0.03702 0.03724 0.03794 0.04060 0.04321 Eigenvalues --- 0.04392 0.04651 0.04869 0.05281 0.05842 Eigenvalues --- 0.06460 0.06838 0.07143 0.07361 0.08841 Eigenvalues --- 0.09146 0.09726 0.09919 0.10928 0.11511 Eigenvalues --- 0.13677 0.14482 0.15261 0.16848 0.23078 Eigenvalues --- 0.26331 0.28967 0.29017 0.31044 0.31428 Eigenvalues --- 0.31732 0.32042 0.32236 0.32288 0.32355 Eigenvalues --- 0.32904 0.33612 0.34903 0.37161 0.37794 Eigenvalues --- 0.40489 0.40922 0.41850 0.44169 0.48107 Eigenvalues --- 0.55172 1.10386 1.11513 Eigenvectors required to have negative eigenvalues: R11 R7 D83 D43 D85 1 -0.54824 -0.53405 0.14707 0.14145 -0.14104 D20 D67 R15 D70 D44 1 -0.13660 0.13354 -0.13223 0.13051 0.12947 RFO step: Lambda0=5.155234683D-05 Lambda=-2.81958548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06308284 RMS(Int)= 0.00243197 Iteration 2 RMS(Cart)= 0.00289889 RMS(Int)= 0.00059729 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00059728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 0.00066 0.00000 0.00294 0.00256 2.81792 R2 2.87606 0.00120 0.00000 0.00183 0.00143 2.87749 R3 2.12472 -0.00003 0.00000 -0.00093 -0.00093 2.12378 R4 2.12772 0.00000 0.00000 0.00121 0.00121 2.12893 R5 2.08287 0.00009 0.00000 0.00046 0.00046 2.08333 R6 2.62895 0.00201 0.00000 0.02262 0.02284 2.65180 R7 4.13157 0.00125 0.00000 -0.10206 -0.10216 4.02942 R8 2.81629 0.00010 0.00000 -0.00720 -0.00714 2.80915 R9 2.08351 -0.00002 0.00000 -0.00157 -0.00157 2.08194 R10 2.62401 0.00518 0.00000 0.04424 0.04444 2.66845 R11 4.09557 0.00127 0.00000 0.00623 0.00628 4.10185 R12 2.12362 -0.00002 0.00000 0.00208 0.00208 2.12570 R13 2.12796 -0.00002 0.00000 -0.00082 -0.00082 2.12714 R14 2.07987 -0.00038 0.00000 -0.00723 -0.00723 2.07264 R15 2.63309 0.00504 0.00000 0.02402 0.02448 2.65757 R16 2.07918 -0.00012 0.00000 -0.00462 -0.00462 2.07456 R17 2.66440 -0.00015 0.00000 -0.00420 -0.00428 2.66012 R18 2.66350 -0.00017 0.00000 0.00066 0.00058 2.66408 R19 2.30655 -0.00021 0.00000 -0.00021 -0.00021 2.30634 R20 2.81060 -0.00013 0.00000 0.00223 0.00226 2.81286 R21 2.30647 -0.00027 0.00000 -0.00006 -0.00006 2.30641 R22 2.81584 -0.00006 0.00000 -0.00500 -0.00498 2.81086 R23 2.06312 0.00016 0.00000 0.00377 0.00377 2.06689 R24 2.65951 0.00167 0.00000 0.01267 0.01272 2.67223 R25 2.06592 -0.00001 0.00000 -0.00154 -0.00154 2.06439 A1 1.98256 0.00083 0.00000 0.00913 0.00536 1.98792 A2 1.92063 -0.00008 0.00000 0.00404 0.00510 1.92573 A3 1.87487 -0.00038 0.00000 -0.01521 -0.01396 1.86091 A4 1.92012 -0.00052 0.00000 -0.00324 -0.00225 1.91787 A5 1.90530 0.00001 0.00000 -0.00259 -0.00138 1.90392 A6 1.85544 0.00010 0.00000 0.00750 0.00695 1.86239 A7 2.02134 0.00010 0.00000 -0.00894 -0.00886 2.01248 A8 2.09378 0.00039 0.00000 -0.01719 -0.01850 2.07528 A9 1.74666 -0.00089 0.00000 0.03318 0.03259 1.77925 A10 2.10537 -0.00043 0.00000 0.00646 0.00618 2.11155 A11 1.70264 0.00021 0.00000 0.00712 0.00741 1.71005 A12 1.59738 0.00047 0.00000 0.01270 0.01317 1.61055 A13 2.02426 0.00024 0.00000 0.00108 0.00166 2.02591 A14 2.08607 -0.00010 0.00000 0.01462 0.01337 2.09945 A15 1.73253 -0.00054 0.00000 -0.02159 -0.02173 1.71079 A16 2.09840 0.00002 0.00000 -0.00723 -0.00685 2.09155 A17 1.70288 0.00026 0.00000 0.01803 0.01819 1.72107 A18 1.63992 -0.00011 0.00000 -0.01713 -0.01681 1.62311 A19 1.97648 0.00055 0.00000 0.00458 0.00142 1.97790 A20 1.92129 -0.00025 0.00000 -0.00379 -0.00319 1.91810 A21 1.90689 -0.00009 0.00000 0.00115 0.00233 1.90922 A22 1.92558 -0.00015 0.00000 -0.00625 -0.00510 1.92048 A23 1.87330 -0.00019 0.00000 0.01139 0.01214 1.88544 A24 1.85568 0.00010 0.00000 -0.00738 -0.00783 1.84785 A25 2.10685 0.00066 0.00000 0.00247 0.00286 2.10971 A26 2.06287 -0.00087 0.00000 0.00023 -0.00050 2.06237 A27 2.10178 0.00020 0.00000 -0.00285 -0.00245 2.09933 A28 2.06336 -0.00059 0.00000 -0.01335 -0.01408 2.04928 A29 2.09939 0.00106 0.00000 0.02342 0.02372 2.12311 A30 2.10736 -0.00047 0.00000 -0.01032 -0.00987 2.09749 A31 1.88292 0.00025 0.00000 0.00233 0.00223 1.88515 A32 2.02687 -0.00007 0.00000 0.00208 0.00201 2.02888 A33 1.90215 0.00010 0.00000 -0.00111 -0.00110 1.90105 A34 2.35415 -0.00003 0.00000 -0.00105 -0.00110 2.35305 A35 2.02716 -0.00028 0.00000 -0.00626 -0.00628 2.02088 A36 1.90365 0.00020 0.00000 0.00308 0.00311 1.90677 A37 2.35237 0.00008 0.00000 0.00316 0.00313 2.35550 A38 1.70431 -0.00007 0.00000 -0.00793 -0.00736 1.69695 A39 1.57229 -0.00024 0.00000 0.03072 0.03113 1.60342 A40 1.86619 0.00029 0.00000 0.02969 0.02885 1.89504 A41 2.11310 -0.00025 0.00000 -0.01247 -0.01303 2.10007 A42 1.87086 -0.00018 0.00000 -0.00003 -0.00025 1.87060 A43 2.19938 0.00042 0.00000 -0.01419 -0.01516 2.18422 A44 1.77794 -0.00050 0.00000 -0.01781 -0.01785 1.76010 A45 1.87802 0.00042 0.00000 -0.01513 -0.01596 1.86206 A46 1.55330 -0.00020 0.00000 -0.00160 -0.00097 1.55233 A47 1.86507 -0.00037 0.00000 -0.00388 -0.00395 1.86112 A48 2.08926 0.00014 0.00000 0.01297 0.01266 2.10192 A49 2.19836 0.00039 0.00000 0.00949 0.00927 2.20763 D1 -2.98105 0.00039 0.00000 0.07756 0.07821 -2.90284 D2 0.53103 0.00031 0.00000 0.13171 0.13152 0.66255 D3 -1.17377 0.00019 0.00000 0.10101 0.10160 -1.07217 D4 -0.81961 0.00025 0.00000 0.08311 0.08317 -0.73644 D5 2.69247 0.00017 0.00000 0.13726 0.13648 2.82895 D6 0.98767 0.00005 0.00000 0.10656 0.10656 1.09423 D7 1.19323 0.00012 0.00000 0.08569 0.08629 1.27952 D8 -1.57788 0.00003 0.00000 0.13985 0.13960 -1.43827 D9 3.00050 -0.00008 0.00000 0.10914 0.10969 3.11019 D10 0.05223 0.00002 0.00000 -0.15380 -0.15406 -0.10183 D11 2.21690 0.00003 0.00000 -0.16155 -0.16212 2.05477 D12 -2.03466 -0.00004 0.00000 -0.17197 -0.17204 -2.20670 D13 -2.10948 -0.00008 0.00000 -0.16330 -0.16297 -2.27246 D14 0.05518 -0.00007 0.00000 -0.17105 -0.17104 -0.11586 D15 2.08681 -0.00015 0.00000 -0.18146 -0.18096 1.90585 D16 2.14395 0.00009 0.00000 -0.16901 -0.16928 1.97467 D17 -1.97457 0.00010 0.00000 -0.17676 -0.17734 -2.15191 D18 0.05705 0.00003 0.00000 -0.18717 -0.18726 -0.13020 D19 -0.59103 0.00040 0.00000 -0.03413 -0.03320 -0.62423 D20 2.72236 0.00041 0.00000 -0.03139 -0.03065 2.69171 D21 2.93905 0.00019 0.00000 0.02627 0.02683 2.96588 D22 -0.03075 0.00019 0.00000 0.02901 0.02938 -0.00137 D23 1.19887 -0.00029 0.00000 0.00942 0.00922 1.20808 D24 -1.77093 -0.00028 0.00000 0.01216 0.01176 -1.75917 D25 -0.94315 -0.00007 0.00000 0.01694 0.01639 -0.92676 D26 -3.06190 0.00022 0.00000 0.02537 0.02525 -3.03665 D27 0.98800 -0.00021 0.00000 0.02159 0.02076 1.00877 D28 1.11661 -0.00013 0.00000 0.01765 0.01767 1.13429 D29 -1.00214 0.00017 0.00000 0.02608 0.02653 -0.97561 D30 3.04777 -0.00027 0.00000 0.02230 0.02204 3.06981 D31 -3.05168 -0.00046 0.00000 0.02718 0.02723 -3.02445 D32 1.11275 -0.00016 0.00000 0.03561 0.03609 1.14884 D33 -1.12053 -0.00059 0.00000 0.03183 0.03160 -1.08893 D34 2.93437 -0.00023 0.00000 0.09091 0.09038 3.02475 D35 0.77205 -0.00019 0.00000 0.09732 0.09740 0.86945 D36 -1.24278 -0.00012 0.00000 0.10297 0.10263 -1.14015 D37 -0.61089 0.00019 0.00000 0.11090 0.11050 -0.50039 D38 -2.77322 0.00023 0.00000 0.11730 0.11753 -2.65569 D39 1.49514 0.00030 0.00000 0.12296 0.12276 1.61790 D40 1.13360 -0.00030 0.00000 0.08154 0.08078 1.21438 D41 -1.02873 -0.00026 0.00000 0.08795 0.08781 -0.94092 D42 -3.04355 -0.00019 0.00000 0.09360 0.09303 -2.95052 D43 -2.70029 -0.00052 0.00000 -0.02063 -0.02085 -2.72114 D44 0.60425 -0.00040 0.00000 -0.01938 -0.02001 0.58424 D45 0.02030 -0.00003 0.00000 0.00244 0.00225 0.02255 D46 -2.95834 0.00008 0.00000 0.00369 0.00309 -2.95525 D47 1.78546 0.00021 0.00000 0.01183 0.01217 1.79763 D48 -1.19319 0.00032 0.00000 0.01308 0.01301 -1.18018 D49 0.79732 0.00043 0.00000 0.02429 0.02471 0.82203 D50 -1.16070 0.00091 0.00000 0.04161 0.04182 -1.11888 D51 2.89492 0.00048 0.00000 0.03541 0.03573 2.93065 D52 -1.26214 0.00024 0.00000 0.02368 0.02374 -1.23840 D53 3.06302 0.00072 0.00000 0.04100 0.04085 3.10387 D54 0.83545 0.00029 0.00000 0.03481 0.03476 0.87021 D55 2.90538 0.00020 0.00000 0.03153 0.03130 2.93668 D56 0.94735 0.00068 0.00000 0.04885 0.04840 0.99576 D57 -1.28021 0.00025 0.00000 0.04266 0.04232 -1.23789 D58 0.01040 -0.00007 0.00000 -0.01655 -0.01626 -0.00586 D59 2.97938 0.00008 0.00000 -0.01585 -0.01531 2.96407 D60 -2.96874 0.00000 0.00000 -0.01581 -0.01594 -2.98468 D61 0.00024 0.00015 0.00000 -0.01511 -0.01499 -0.01475 D62 -3.13993 0.00017 0.00000 -0.03103 -0.03133 3.11193 D63 0.00677 0.00008 0.00000 -0.01784 -0.01806 -0.01129 D64 3.14090 -0.00007 0.00000 -0.00113 -0.00084 3.14006 D65 0.00220 -0.00005 0.00000 0.00396 0.00410 0.00631 D66 1.91376 0.00018 0.00000 0.05457 0.05398 1.96774 D67 -2.71584 -0.00018 0.00000 0.08370 0.08371 -2.63213 D68 -0.01357 -0.00006 0.00000 0.02558 0.02574 0.01218 D69 -1.22136 0.00006 0.00000 0.07128 0.07074 -1.15061 D70 0.43223 -0.00031 0.00000 0.10040 0.10047 0.53270 D71 3.13450 -0.00018 0.00000 0.04228 0.04251 -3.10618 D72 -1.97846 -0.00010 0.00000 0.03760 0.03815 -1.94030 D73 -0.01072 0.00002 0.00000 0.01211 0.01206 0.00134 D74 2.63445 0.00039 0.00000 0.04661 0.04677 2.68122 D75 1.16680 -0.00008 0.00000 0.04407 0.04447 1.21127 D76 3.13454 0.00004 0.00000 0.01857 0.01838 -3.13027 D77 -0.50348 0.00042 0.00000 0.05307 0.05308 -0.45039 D78 0.09964 -0.00049 0.00000 -0.05348 -0.05389 0.04575 D79 -1.79860 0.00005 0.00000 -0.02512 -0.02548 -1.82408 D80 1.87942 -0.00024 0.00000 -0.06330 -0.06380 1.81562 D81 1.91261 -0.00052 0.00000 -0.05065 -0.05077 1.86184 D82 0.01437 0.00003 0.00000 -0.02230 -0.02236 -0.00799 D83 -2.59080 -0.00027 0.00000 -0.06047 -0.06068 -2.65148 D84 -1.69619 -0.00062 0.00000 -0.11162 -0.11131 -1.80750 D85 2.68876 -0.00008 0.00000 -0.08327 -0.08290 2.60586 D86 0.08359 -0.00037 0.00000 -0.12144 -0.12122 -0.03763 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.295658 0.001800 NO RMS Displacement 0.062993 0.001200 NO Predicted change in Energy=-1.408552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596109 -0.909378 0.194101 2 6 0 -0.132206 -0.997227 0.464063 3 6 0 -1.098799 1.543895 0.428824 4 6 0 -2.121259 0.516689 0.098333 5 1 0 -1.855462 -1.475879 -0.741243 6 1 0 -2.112980 -1.435899 1.045456 7 1 0 -2.536724 0.703438 -0.930188 8 1 0 -2.985860 0.644962 0.807606 9 1 0 -1.394702 2.592267 0.264089 10 1 0 0.317219 -1.991509 0.306523 11 6 0 -0.050168 1.242408 1.325182 12 1 0 0.463294 2.037908 1.878796 13 6 0 0.452570 -0.070893 1.341052 14 1 0 1.370140 -0.303859 1.896908 15 8 0 -0.927520 -0.013408 -2.959960 16 6 0 -0.011480 -0.836671 -2.278305 17 8 0 0.023656 -2.006635 -2.623958 18 6 0 -0.852141 1.278619 -2.401000 19 8 0 -1.593643 2.114015 -2.892837 20 6 0 0.690995 -0.025950 -1.246365 21 1 0 1.710994 -0.280260 -0.944344 22 6 0 0.165687 1.285072 -1.316347 23 1 0 0.685930 2.208361 -1.051238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491177 0.000000 3 C 2.514152 2.718979 0.000000 4 C 1.522702 2.526268 1.486541 0.000000 5 H 1.123858 2.156730 3.325753 2.178500 0.000000 6 H 1.126581 2.110431 3.207487 2.170187 1.805605 7 H 2.179440 3.258513 2.149630 1.124874 2.291122 8 H 2.173423 3.310309 2.124277 1.125636 2.859143 9 H 3.508131 3.810296 1.101717 2.205308 4.215780 10 H 2.201016 1.102452 3.810401 3.504366 2.466624 11 C 2.880878 2.400879 1.412083 2.514209 3.862419 12 H 3.970621 3.401196 2.187830 3.487703 4.958622 13 C 2.493118 1.403270 2.417943 2.917910 3.411297 14 H 3.473447 2.188800 3.415424 4.012236 4.328739 15 O 3.346323 3.650255 3.733415 3.325533 2.814711 16 C 2.937537 2.749715 3.765356 3.454151 2.484233 17 O 3.430607 3.252548 4.815148 4.287038 2.712453 18 C 3.474963 3.729124 2.852914 2.904800 3.368784 19 O 4.320891 4.804623 3.406368 3.431753 4.193476 20 C 2.843630 2.132276 2.911020 3.164087 2.973531 21 H 3.553698 2.427969 3.620507 4.050736 3.767009 22 C 3.193899 2.909896 2.170608 2.796758 3.469674 23 H 4.059417 3.638857 2.411920 3.473267 4.486468 6 7 8 9 10 6 H 0.000000 7 H 2.942702 0.000000 8 H 2.269025 1.795848 0.000000 9 H 4.165643 2.509619 2.572778 0.000000 10 H 2.600114 4.115481 4.255866 4.893208 0.000000 11 C 3.392163 3.400021 3.040248 2.180782 3.410405 12 H 4.404428 4.321031 3.870970 2.523240 4.327769 13 C 2.921072 3.833275 3.552437 3.415360 2.185712 14 H 3.760134 4.926530 4.589289 4.324118 2.546789 15 O 4.412727 2.687635 4.343359 4.171606 4.016488 16 C 3.977784 3.250571 4.534866 4.487169 2.850093 17 O 4.284338 4.094984 5.278615 5.612705 2.945187 18 C 4.564689 2.309100 3.905052 3.020389 4.403615 19 O 5.327453 2.594440 4.217779 3.199139 5.544604 20 C 3.886216 3.324176 4.264760 3.672420 2.532704 21 H 4.462911 4.360157 5.097626 4.399667 2.536858 22 C 4.263113 2.791136 3.853980 2.577083 3.659598 23 H 5.050808 3.558784 4.402449 2.491286 4.429263 11 12 13 14 15 11 C 0.000000 12 H 1.096792 0.000000 13 C 1.406328 2.176311 0.000000 14 H 2.176025 2.511289 1.097809 0.000000 15 O 4.550743 5.436527 4.517373 5.380778 0.000000 16 C 4.160430 5.076426 3.728471 4.430030 1.407674 17 O 5.114434 6.068476 4.433098 5.015047 2.233962 18 C 3.811680 4.541316 4.186455 5.090657 1.409770 19 O 4.575336 5.196659 5.185232 6.129582 2.230281 20 C 2.961572 3.752065 2.598767 3.227791 2.357151 21 H 3.251301 3.860153 2.617345 2.861721 3.331017 22 C 2.650678 3.296100 2.997118 3.781590 2.362756 23 H 2.668760 2.943420 3.312478 3.933314 3.344054 16 17 18 19 20 16 C 0.000000 17 O 1.220462 0.000000 18 C 2.279521 3.407290 0.000000 19 O 3.404032 4.434829 1.220498 0.000000 20 C 1.488503 2.503241 2.327306 3.536933 0.000000 21 H 2.248546 2.940847 3.334908 4.522146 1.093749 22 C 2.336353 3.544764 1.487443 2.503539 1.414082 23 H 3.356231 4.547333 2.247652 2.932037 2.242821 21 22 23 21 H 0.000000 22 C 2.230835 0.000000 23 H 2.693588 1.092427 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 0.967856 -0.709261 1.459749 2 6 0 1.336552 -1.333288 0.156576 3 6 0 1.365628 1.385379 0.127374 4 6 0 0.909713 0.811832 1.420815 5 1 0 -0.011989 -1.120017 1.826137 6 1 0 1.751432 -1.029058 2.203338 7 1 0 -0.134620 1.161067 1.650480 8 1 0 1.561266 1.231733 2.237036 9 1 0 1.235353 2.472728 0.007036 10 1 0 1.159598 -2.419236 0.087273 11 6 0 2.317459 0.700502 -0.659354 12 1 0 2.947187 1.239874 -1.377319 13 6 0 2.300326 -0.705670 -0.647416 14 1 0 2.907233 -1.271074 -1.366559 15 8 0 -2.079223 -0.049097 0.244279 16 6 0 -1.378039 -1.165910 -0.248282 17 8 0 -1.781115 -2.259273 0.114504 18 6 0 -1.449402 1.112494 -0.247131 19 8 0 -1.948430 2.172357 0.095324 20 6 0 -0.257585 -0.692466 -1.106229 21 1 0 0.102669 -1.309480 -1.934357 22 6 0 -0.296082 0.721082 -1.101026 23 1 0 0.053451 1.383390 -1.896370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196108 0.8894805 0.6801767 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1180770381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.018505 0.003718 -0.025558 Ang= -3.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493597076932E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 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 -0.000545278 0.000176168 0.000733074 2 6 0.003225116 0.005879540 -0.000387727 3 6 0.016434180 -0.004251549 0.005396238 4 6 -0.000180560 -0.001698694 0.001330788 5 1 0.000490607 0.000239693 -0.000093204 6 1 -0.000650245 -0.000207080 -0.000564676 7 1 -0.001389777 -0.000238339 0.000885681 8 1 0.000362359 -0.000295014 0.000680496 9 1 0.000262458 -0.000075470 -0.000139551 10 1 0.000975945 0.000358407 0.000593632 11 6 -0.006503380 -0.013216848 -0.008715971 12 1 -0.000240459 0.000882207 0.000169797 13 6 -0.009482753 0.014887712 -0.003415284 14 1 -0.000209875 -0.000985058 0.000025285 15 8 -0.001260739 -0.000700187 -0.000152699 16 6 0.000221293 0.001204925 0.000028393 17 8 0.000624942 -0.000454600 -0.000854882 18 6 0.002293315 0.001519843 -0.001714281 19 8 -0.000546222 0.001005580 -0.000184321 20 6 0.000272859 -0.004936520 0.003177604 21 1 -0.000148311 -0.000188427 -0.000253955 22 6 -0.005158711 0.001696461 0.004662210 23 1 0.001153238 -0.000602749 -0.001206646 ------------------------------------------------------------------- Cartesian Forces: Max 0.016434180 RMS 0.003988946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014474391 RMS 0.001932253 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 33 34 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 --- -0.07005 -0.00040 0.00179 0.00765 0.00902 Eigenvalues --- 0.01106 0.01255 0.01564 0.01966 0.02451 Eigenvalues --- 0.02675 0.02806 0.03135 0.03320 0.03554 Eigenvalues --- 0.03721 0.03726 0.03806 0.04061 0.04331 Eigenvalues --- 0.04426 0.04670 0.04903 0.05279 0.05843 Eigenvalues --- 0.06461 0.06835 0.07142 0.07360 0.08844 Eigenvalues --- 0.09155 0.09728 0.09917 0.10934 0.11522 Eigenvalues --- 0.13671 0.14477 0.15261 0.16856 0.23158 Eigenvalues --- 0.26332 0.28977 0.29260 0.31073 0.31441 Eigenvalues --- 0.31753 0.32043 0.32237 0.32290 0.32355 Eigenvalues --- 0.32920 0.33649 0.35024 0.37219 0.37895 Eigenvalues --- 0.40503 0.40922 0.41872 0.44211 0.48303 Eigenvalues --- 0.55436 1.10386 1.11518 Eigenvectors required to have negative eigenvalues: R7 R11 D83 D70 D67 1 -0.54497 -0.53648 0.14565 0.14467 0.14347 D85 D20 R15 D43 D80 1 -0.14297 -0.14007 -0.13677 0.13519 0.13385 RFO step: Lambda0=4.654959346D-04 Lambda=-2.26048021D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09348381 RMS(Int)= 0.00366164 Iteration 2 RMS(Cart)= 0.00445097 RMS(Int)= 0.00152260 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00152258 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81792 -0.00123 0.00000 -0.00538 -0.00495 2.81296 R2 2.87749 -0.00348 0.00000 0.00063 0.00195 2.87944 R3 2.12378 -0.00016 0.00000 0.00130 0.00130 2.12508 R4 2.12893 -0.00003 0.00000 -0.00140 -0.00140 2.12753 R5 2.08333 -0.00001 0.00000 -0.00157 -0.00157 2.08176 R6 2.65180 -0.00438 0.00000 -0.00049 -0.00109 2.65070 R7 4.02942 -0.00343 0.00000 0.05940 0.05919 4.08861 R8 2.80915 0.00095 0.00000 0.00217 0.00281 2.81197 R9 2.08194 -0.00012 0.00000 0.00075 0.00075 2.08269 R10 2.66845 -0.01390 0.00000 0.00333 0.00267 2.67112 R11 4.10185 -0.00275 0.00000 -0.06492 -0.06468 4.03717 R12 2.12570 -0.00034 0.00000 -0.00068 -0.00068 2.12503 R13 2.12714 0.00012 0.00000 0.00069 0.00069 2.12784 R14 2.07264 0.00061 0.00000 0.00091 0.00091 2.07355 R15 2.65757 -0.01447 0.00000 -0.00429 -0.00565 2.65192 R16 2.07456 0.00005 0.00000 0.00129 0.00129 2.07585 R17 2.66012 0.00141 0.00000 0.00271 0.00258 2.66270 R18 2.66408 0.00129 0.00000 -0.00431 -0.00442 2.65966 R19 2.30634 0.00070 0.00000 -0.00016 -0.00016 2.30618 R20 2.81286 0.00014 0.00000 -0.00127 -0.00124 2.81162 R21 2.30641 0.00109 0.00000 -0.00050 -0.00050 2.30590 R22 2.81086 0.00009 0.00000 0.00406 0.00412 2.81498 R23 2.06689 -0.00016 0.00000 -0.00118 -0.00118 2.06570 R24 2.67223 -0.00009 0.00000 -0.01223 -0.01206 2.66017 R25 2.06439 -0.00025 0.00000 0.00120 0.00120 2.06558 A1 1.98792 -0.00212 0.00000 -0.00469 -0.00899 1.97893 A2 1.92573 0.00059 0.00000 -0.00263 -0.00125 1.92447 A3 1.86091 0.00087 0.00000 0.01907 0.02028 1.88119 A4 1.91787 0.00121 0.00000 -0.00235 -0.00211 1.91576 A5 1.90392 -0.00008 0.00000 0.00378 0.00605 1.90998 A6 1.86239 -0.00039 0.00000 -0.01315 -0.01378 1.84861 A7 2.01248 -0.00022 0.00000 0.01054 0.01145 2.02393 A8 2.07528 -0.00150 0.00000 0.02633 0.02628 2.10156 A9 1.77925 0.00334 0.00000 -0.06889 -0.07199 1.70726 A10 2.11155 0.00140 0.00000 -0.02190 -0.02314 2.08841 A11 1.71005 -0.00114 0.00000 0.00949 0.01208 1.72213 A12 1.61055 -0.00133 0.00000 0.02187 0.02261 1.63316 A13 2.02591 -0.00033 0.00000 -0.00819 -0.00716 2.01875 A14 2.09945 -0.00035 0.00000 -0.01858 -0.01855 2.08090 A15 1.71079 0.00252 0.00000 0.07737 0.07407 1.78486 A16 2.09155 0.00023 0.00000 0.01605 0.01481 2.10636 A17 1.72107 -0.00112 0.00000 -0.01704 -0.01474 1.70633 A18 1.62311 -0.00022 0.00000 -0.03138 -0.03040 1.59271 A19 1.97790 -0.00134 0.00000 0.01199 0.00764 1.98554 A20 1.91810 0.00049 0.00000 0.00153 0.00193 1.92003 A21 1.90922 0.00003 0.00000 -0.00923 -0.00705 1.90217 A22 1.92048 0.00087 0.00000 -0.00260 -0.00123 1.91925 A23 1.88544 0.00040 0.00000 -0.01937 -0.01811 1.86732 A24 1.84785 -0.00040 0.00000 0.01768 0.01704 1.86489 A25 2.10971 -0.00212 0.00000 0.00187 0.00236 2.11207 A26 2.06237 0.00290 0.00000 -0.01123 -0.01212 2.05025 A27 2.09933 -0.00075 0.00000 0.00942 0.00972 2.10905 A28 2.04928 0.00157 0.00000 0.01181 0.01097 2.06025 A29 2.12311 -0.00169 0.00000 -0.01880 -0.01848 2.10463 A30 2.09749 0.00014 0.00000 0.00967 0.00995 2.10744 A31 1.88515 0.00003 0.00000 -0.00233 -0.00241 1.88274 A32 2.02888 0.00002 0.00000 -0.00299 -0.00307 2.02581 A33 1.90105 -0.00019 0.00000 0.00174 0.00176 1.90281 A34 2.35305 0.00018 0.00000 0.00158 0.00150 2.35455 A35 2.02088 0.00077 0.00000 0.00544 0.00539 2.02627 A36 1.90677 -0.00066 0.00000 -0.00164 -0.00154 1.90523 A37 2.35550 -0.00010 0.00000 -0.00376 -0.00382 2.35167 A38 1.69695 0.00182 0.00000 0.06763 0.06992 1.76687 A39 1.60342 0.00020 0.00000 -0.04337 -0.04089 1.56253 A40 1.89504 -0.00123 0.00000 -0.01947 -0.02505 1.86999 A41 2.10007 0.00031 0.00000 -0.01200 -0.01212 2.08795 A42 1.87060 0.00000 0.00000 -0.00108 -0.00112 1.86948 A43 2.18422 -0.00062 0.00000 0.01462 0.01528 2.19950 A44 1.76010 0.00218 0.00000 -0.10074 -0.09809 1.66200 A45 1.86206 -0.00152 0.00000 0.02813 0.02204 1.88410 A46 1.55233 0.00038 0.00000 0.04603 0.04845 1.60078 A47 1.86112 0.00084 0.00000 0.00351 0.00336 1.86448 A48 2.10192 -0.00047 0.00000 0.01358 0.01383 2.11575 A49 2.20763 -0.00086 0.00000 -0.00946 -0.00924 2.19840 D1 -2.90284 -0.00116 0.00000 -0.09120 -0.08944 -2.99229 D2 0.66255 -0.00077 0.00000 -0.12120 -0.12072 0.54183 D3 -1.07217 -0.00073 0.00000 -0.11414 -0.11095 -1.18312 D4 -0.73644 -0.00068 0.00000 -0.09988 -0.09984 -0.83627 D5 2.82895 -0.00029 0.00000 -0.12988 -0.13111 2.69784 D6 1.09423 -0.00026 0.00000 -0.12283 -0.12134 0.97289 D7 1.27952 -0.00037 0.00000 -0.10621 -0.10555 1.17397 D8 -1.43827 0.00002 0.00000 -0.13621 -0.13682 -1.57510 D9 3.11019 0.00006 0.00000 -0.12916 -0.12705 2.98314 D10 -0.10183 0.00022 0.00000 0.14931 0.14927 0.04744 D11 2.05477 0.00076 0.00000 0.15572 0.15469 2.20947 D12 -2.20670 0.00057 0.00000 0.17261 0.17227 -2.03444 D13 -2.27246 0.00007 0.00000 0.15811 0.15912 -2.11334 D14 -0.11586 0.00061 0.00000 0.16452 0.16455 0.04869 D15 1.90585 0.00042 0.00000 0.18140 0.18212 2.08797 D16 1.97467 -0.00010 0.00000 0.17312 0.17345 2.14812 D17 -2.15191 0.00045 0.00000 0.17953 0.17888 -1.97304 D18 -0.13020 0.00026 0.00000 0.19642 0.19645 0.06624 D19 -0.62423 -0.00129 0.00000 0.03889 0.03936 -0.58487 D20 2.69171 -0.00150 0.00000 0.02035 0.02176 2.71346 D21 2.96588 -0.00041 0.00000 -0.00184 -0.00226 2.96362 D22 -0.00137 -0.00063 0.00000 -0.02038 -0.01987 -0.02124 D23 1.20808 0.00153 0.00000 -0.02316 -0.02620 1.18188 D24 -1.75917 0.00132 0.00000 -0.04170 -0.04380 -1.80297 D25 -0.92676 0.00079 0.00000 0.14926 0.14761 -0.77914 D26 -3.03665 0.00023 0.00000 0.16099 0.16029 -2.87636 D27 1.00877 0.00120 0.00000 0.17055 0.16753 1.17629 D28 1.13429 0.00110 0.00000 0.14467 0.14433 1.27862 D29 -0.97561 0.00055 0.00000 0.15640 0.15701 -0.81860 D30 3.06981 0.00152 0.00000 0.16596 0.16424 -3.04913 D31 -3.02445 0.00213 0.00000 0.12777 0.12706 -2.89739 D32 1.14884 0.00158 0.00000 0.13950 0.13974 1.28857 D33 -1.08893 0.00254 0.00000 0.14906 0.14697 -0.94196 D34 3.02475 0.00052 0.00000 -0.09186 -0.09328 2.93147 D35 0.86945 0.00019 0.00000 -0.10056 -0.10043 0.76902 D36 -1.14015 -0.00002 0.00000 -0.10945 -0.10997 -1.25012 D37 -0.50039 -0.00067 0.00000 -0.11781 -0.11843 -0.61882 D38 -2.65569 -0.00100 0.00000 -0.12651 -0.12559 -2.78127 D39 1.61790 -0.00121 0.00000 -0.13540 -0.13513 1.48277 D40 1.21438 0.00053 0.00000 -0.11183 -0.11454 1.09984 D41 -0.94092 0.00020 0.00000 -0.12052 -0.12169 -1.06261 D42 -2.95052 -0.00001 0.00000 -0.12941 -0.13123 -3.08175 D43 -2.72114 0.00153 0.00000 0.04005 0.03894 -2.68220 D44 0.58424 0.00137 0.00000 0.03877 0.03832 0.62255 D45 0.02255 0.00017 0.00000 0.00746 0.00722 0.02978 D46 -2.95525 0.00001 0.00000 0.00618 0.00659 -2.94866 D47 1.79763 -0.00123 0.00000 -0.02836 -0.02606 1.77157 D48 -1.18018 -0.00138 0.00000 -0.02964 -0.02669 -1.20686 D49 0.82203 0.00032 0.00000 0.13534 0.13693 0.95897 D50 -1.11888 -0.00097 0.00000 0.16233 0.16524 -0.95364 D51 2.93065 0.00012 0.00000 0.14964 0.15009 3.08074 D52 -1.23840 0.00031 0.00000 0.12887 0.12935 -1.10906 D53 3.10387 -0.00098 0.00000 0.15586 0.15766 -3.02166 D54 0.87021 0.00011 0.00000 0.14317 0.14250 1.01271 D55 2.93668 0.00029 0.00000 0.12154 0.12195 3.05863 D56 0.99576 -0.00100 0.00000 0.14853 0.15026 1.14602 D57 -1.23789 0.00009 0.00000 0.13584 0.13511 -1.10278 D58 -0.00586 0.00001 0.00000 -0.00562 -0.00545 -0.01131 D59 2.96407 0.00003 0.00000 0.00964 0.00921 2.97328 D60 -2.98468 -0.00001 0.00000 -0.00617 -0.00536 -2.99004 D61 -0.01475 0.00001 0.00000 0.00909 0.00930 -0.00545 D62 3.11193 0.00056 0.00000 0.03256 0.03083 -3.14043 D63 -0.01129 0.00031 0.00000 0.01763 0.01647 0.00518 D64 3.14006 -0.00024 0.00000 -0.01203 -0.01031 3.12974 D65 0.00631 -0.00041 0.00000 -0.01527 -0.01409 -0.00778 D66 1.96774 -0.00071 0.00000 -0.00863 -0.01239 1.95535 D67 -2.63213 0.00068 0.00000 -0.02111 -0.02145 -2.65357 D68 0.01218 -0.00009 0.00000 -0.01337 -0.01265 -0.00047 D69 -1.15061 -0.00102 0.00000 -0.02744 -0.03054 -1.18115 D70 0.53270 0.00037 0.00000 -0.03993 -0.03959 0.49311 D71 -3.10618 -0.00040 0.00000 -0.03219 -0.03080 -3.13698 D72 -1.94030 0.00088 0.00000 0.01479 0.01836 -1.92194 D73 0.00134 0.00036 0.00000 0.00684 0.00615 0.00749 D74 2.68122 -0.00078 0.00000 0.01805 0.01846 2.69968 D75 1.21127 0.00065 0.00000 0.01060 0.01353 1.22480 D76 -3.13027 0.00013 0.00000 0.00265 0.00132 -3.12895 D77 -0.45039 -0.00101 0.00000 0.01387 0.01363 -0.43676 D78 0.04575 0.00045 0.00000 -0.16420 -0.16397 -0.11822 D79 -1.82408 -0.00172 0.00000 -0.06421 -0.06426 -1.88834 D80 1.81562 -0.00068 0.00000 -0.08461 -0.08554 1.73008 D81 1.86184 0.00201 0.00000 -0.09612 -0.09586 1.76598 D82 -0.00799 -0.00016 0.00000 0.00387 0.00385 -0.00414 D83 -2.65148 0.00089 0.00000 -0.01653 -0.01743 -2.66891 D84 -1.80750 0.00154 0.00000 -0.09790 -0.09676 -1.90426 D85 2.60586 -0.00063 0.00000 0.00209 0.00295 2.60880 D86 -0.03763 0.00042 0.00000 -0.01831 -0.01833 -0.05596 Item Value Threshold Converged? Maximum Force 0.014474 0.000450 NO RMS Force 0.001932 0.000300 NO Maximum Displacement 0.316682 0.001800 NO RMS Displacement 0.093482 0.001200 NO Predicted change in Energy=-1.793071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553011 -0.950656 0.178785 2 6 0 -0.109535 -0.984982 0.540715 3 6 0 -1.116832 1.528441 0.343491 4 6 0 -2.124370 0.459920 0.103997 5 1 0 -1.722427 -1.481839 -0.797813 6 1 0 -2.116002 -1.542239 0.953757 7 1 0 -2.625002 0.620087 -0.890112 8 1 0 -2.919956 0.575187 0.892436 9 1 0 -1.439575 2.552886 0.096509 10 1 0 0.383510 -1.967167 0.464668 11 6 0 -0.082349 1.304157 1.280245 12 1 0 0.400665 2.140985 1.800272 13 6 0 0.437969 0.004019 1.371171 14 1 0 1.342123 -0.199066 1.961042 15 8 0 -0.990864 0.086853 -2.935462 16 6 0 -0.107609 -0.814605 -2.308864 17 8 0 -0.142692 -1.966465 -2.710499 18 6 0 -0.806862 1.351769 -2.346399 19 8 0 -1.495482 2.255972 -2.790453 20 6 0 0.668826 -0.088375 -1.267988 21 1 0 1.669545 -0.436460 -0.999077 22 6 0 0.235440 1.250819 -1.286969 23 1 0 0.825922 2.120825 -0.988304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488555 0.000000 3 C 2.522559 2.714930 0.000000 4 C 1.523735 2.517544 1.488028 0.000000 5 H 1.124545 2.154053 3.275837 2.178359 0.000000 6 H 1.125838 2.122982 3.286312 2.175041 1.796259 7 H 2.181499 3.309242 2.149758 1.124516 2.289379 8 H 2.169339 3.233621 2.112177 1.126002 2.919311 9 H 3.506343 3.805632 1.102112 2.202159 4.142321 10 H 2.205707 1.101619 3.805915 3.508604 2.502873 11 C 2.908649 2.405785 1.413494 2.503227 3.843170 12 H 4.000539 3.408586 2.190939 3.475504 4.937855 13 C 2.509420 1.402691 2.407778 2.894677 3.402878 14 H 3.481829 2.177684 3.412802 3.987412 4.318363 15 O 3.330310 3.742910 3.584073 3.265321 2.750549 16 C 2.880294 2.854668 3.680134 3.393175 2.310003 17 O 3.371770 3.396292 4.742381 4.211387 2.527606 18 C 3.497779 3.779167 2.713449 2.921586 3.356444 19 O 4.370600 4.849877 3.239488 3.463978 4.241857 20 C 2.788053 2.163598 2.898195 3.159891 2.807294 21 H 3.469384 2.415981 3.664318 4.051427 3.555109 22 C 3.192724 2.908306 2.136379 2.851142 3.397048 23 H 4.056527 3.585947 2.428763 3.557520 4.416963 6 7 8 9 10 6 H 0.000000 7 H 2.886969 0.000000 8 H 2.265744 1.807344 0.000000 9 H 4.238216 2.472725 2.595442 0.000000 10 H 2.582119 4.192906 4.190399 4.887746 0.000000 11 C 3.513447 3.412254 2.955301 2.191488 3.403491 12 H 4.540522 4.325038 3.781853 2.541447 4.319843 13 C 3.014617 3.856777 3.439634 3.412720 2.170320 14 H 3.844135 4.953602 4.461694 4.334463 2.506842 15 O 4.364161 2.671741 4.314240 3.933892 4.203425 16 C 3.899717 3.226215 4.482091 4.347407 3.043366 17 O 4.183383 4.020687 5.210983 5.475923 3.218474 18 C 4.580411 2.441673 3.944402 2.794782 4.509371 19 O 5.369410 2.750133 4.291601 2.902729 5.653435 20 C 3.847745 3.390282 4.241121 3.644649 2.571646 21 H 4.400759 4.423946 5.066042 4.450071 2.477801 22 C 4.283843 2.955917 3.893945 2.532798 3.666823 23 H 5.083755 3.764403 4.467413 2.548719 4.361025 11 12 13 14 15 11 C 0.000000 12 H 1.097275 0.000000 13 C 1.403337 2.179940 0.000000 14 H 2.179974 2.527455 1.098493 0.000000 15 O 4.481005 5.346306 4.538228 5.431421 0.000000 16 C 4.167912 5.087126 3.809260 4.551122 1.409039 17 O 5.160102 6.124822 4.569465 5.210727 2.232962 18 C 3.698612 4.390429 4.145644 5.057399 1.407432 19 O 4.412876 4.968234 5.111618 6.054414 2.231758 20 C 2.999483 3.802128 2.650848 3.300336 2.359183 21 H 3.360683 4.011189 2.707191 2.987619 3.331849 22 C 2.587358 3.217258 2.942998 3.725117 2.361391 23 H 2.576474 2.820887 3.193509 3.787744 3.350997 16 17 18 19 20 16 C 0.000000 17 O 1.220379 0.000000 18 C 2.276740 3.403582 0.000000 19 O 3.403904 4.434569 1.220231 0.000000 20 C 1.487845 2.503323 2.326938 3.535264 0.000000 21 H 2.239824 2.924737 3.338508 4.524999 1.093122 22 C 2.329792 3.538410 1.489623 2.503375 1.407702 23 H 3.351434 4.539837 2.258728 2.941924 2.232368 21 22 23 21 H 0.000000 22 C 2.233036 0.000000 23 H 2.692866 1.093060 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 0.956438 -0.874321 1.376737 2 6 0 1.433537 -1.339951 0.045812 3 6 0 1.251705 1.361440 0.246475 4 6 0 0.889647 0.643087 1.498317 5 1 0 -0.050491 -1.318950 1.606954 6 1 0 1.659418 -1.281954 2.155946 7 1 0 -0.135134 0.957113 1.838534 8 1 0 1.614283 0.979257 2.291900 9 1 0 1.018856 2.438544 0.229797 10 1 0 1.360227 -2.423154 -0.140896 11 6 0 2.260525 0.828517 -0.587936 12 1 0 2.850166 1.477718 -1.247385 13 6 0 2.343475 -0.568494 -0.692028 14 1 0 2.996998 -1.038127 -1.439718 15 8 0 -2.059120 -0.011108 0.257703 16 6 0 -1.397656 -1.141870 -0.261174 17 8 0 -1.844928 -2.226287 0.075443 18 6 0 -1.408658 1.134716 -0.237124 19 8 0 -1.872312 2.208046 0.112089 20 6 0 -0.269581 -0.691910 -1.120631 21 1 0 0.066596 -1.324602 -1.946222 22 6 0 -0.272269 0.715695 -1.104314 23 1 0 0.106978 1.367485 -1.895593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193548 0.8970199 0.6849703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7544882551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.026948 0.001822 -0.000159 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492042030733E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9990 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 -0.001079827 0.001308319 0.001527970 2 6 0.004023861 0.006487013 -0.001563299 3 6 0.015674181 -0.002575373 0.008349963 4 6 0.000150317 -0.001664602 0.000674345 5 1 -0.000928751 -0.000865454 0.001057444 6 1 0.000023436 0.000621487 0.000481611 7 1 -0.000207042 -0.000464147 0.000400063 8 1 -0.000671678 -0.000019017 -0.000482973 9 1 0.000556220 0.000435040 0.001042272 10 1 0.000012680 -0.000411764 -0.000609833 11 6 -0.006253875 -0.012034970 -0.007462840 12 1 0.000002421 0.000322406 -0.000250094 13 6 -0.009359516 0.008947006 -0.003332102 14 1 -0.000226277 0.000358222 0.000144591 15 8 -0.001046041 -0.000722690 -0.000604931 16 6 0.001680773 0.000419293 -0.000607599 17 8 0.000423275 -0.000914804 -0.000957301 18 6 0.003000815 0.002007234 -0.001894641 19 8 -0.001131964 0.001318136 -0.000252226 20 6 0.003837067 -0.009758804 0.004595174 21 1 0.000326417 0.000625698 0.000168520 22 6 -0.009111670 0.006560943 0.001493860 23 1 0.000305179 0.000020828 -0.001917971 ------------------------------------------------------------------- Cartesian Forces: Max 0.015674181 RMS 0.004005824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013127924 RMS 0.001906844 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 16 32 33 34 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 --- -0.07036 0.00091 0.00428 0.00697 0.00874 Eigenvalues --- 0.01104 0.01244 0.01555 0.01997 0.02445 Eigenvalues --- 0.02724 0.02828 0.03150 0.03365 0.03552 Eigenvalues --- 0.03711 0.03734 0.03805 0.04064 0.04319 Eigenvalues --- 0.04469 0.04708 0.04871 0.05275 0.05836 Eigenvalues --- 0.06467 0.06858 0.07142 0.07361 0.08859 Eigenvalues --- 0.09167 0.09737 0.09934 0.10830 0.11512 Eigenvalues --- 0.13653 0.14472 0.15260 0.16842 0.23344 Eigenvalues --- 0.26326 0.28987 0.29483 0.31073 0.31454 Eigenvalues --- 0.31793 0.32053 0.32237 0.32282 0.32354 Eigenvalues --- 0.32935 0.33795 0.35155 0.37270 0.37995 Eigenvalues --- 0.40511 0.40922 0.41899 0.44309 0.48587 Eigenvalues --- 0.55554 1.10387 1.11529 Eigenvectors required to have negative eigenvalues: R7 R11 D85 D70 D67 1 0.54411 0.54160 0.15263 -0.14792 -0.14639 D20 D83 D43 R15 D84 1 0.14012 -0.13743 -0.13614 0.13528 0.13240 RFO step: Lambda0=2.900429058D-04 Lambda=-2.73051437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03489335 RMS(Int)= 0.00055011 Iteration 2 RMS(Cart)= 0.00061568 RMS(Int)= 0.00021344 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81296 -0.00059 0.00000 0.00414 0.00405 2.81701 R2 2.87944 -0.00314 0.00000 -0.00496 -0.00497 2.87447 R3 2.12508 -0.00037 0.00000 -0.00156 -0.00156 2.12352 R4 2.12753 -0.00001 0.00000 0.00045 0.00045 2.12798 R5 2.08176 0.00041 0.00000 0.00233 0.00233 2.08409 R6 2.65070 -0.00481 0.00000 -0.02023 -0.02010 2.63061 R7 4.08861 -0.00196 0.00000 -0.00395 -0.00395 4.08465 R8 2.81197 0.00122 0.00000 0.00479 0.00486 2.81683 R9 2.08269 0.00001 0.00000 0.00039 0.00039 2.08308 R10 2.67112 -0.01313 0.00000 -0.04647 -0.04668 2.62443 R11 4.03717 -0.00107 0.00000 0.09065 0.09073 4.12790 R12 2.12503 -0.00033 0.00000 -0.00095 -0.00095 2.12408 R13 2.12784 0.00013 0.00000 0.00081 0.00081 2.12865 R14 2.07355 0.00013 0.00000 0.00417 0.00417 2.07772 R15 2.65192 -0.01186 0.00000 -0.01426 -0.01435 2.63757 R16 2.07585 -0.00017 0.00000 0.00192 0.00192 2.07777 R17 2.66270 0.00229 0.00000 0.00152 0.00150 2.66420 R18 2.65966 0.00241 0.00000 0.00720 0.00713 2.66679 R19 2.30618 0.00117 0.00000 0.00062 0.00062 2.30680 R20 2.81162 0.00032 0.00000 0.00402 0.00408 2.81570 R21 2.30590 0.00171 0.00000 0.00090 0.00090 2.30680 R22 2.81498 0.00015 0.00000 -0.00908 -0.00910 2.80588 R23 2.06570 0.00014 0.00000 0.00003 0.00003 2.06573 R24 2.66017 0.00579 0.00000 0.01490 0.01505 2.67522 R25 2.06558 -0.00034 0.00000 -0.00237 -0.00237 2.06321 A1 1.97893 -0.00178 0.00000 -0.00031 -0.00098 1.97795 A2 1.92447 0.00068 0.00000 0.00137 0.00157 1.92604 A3 1.88119 0.00072 0.00000 -0.00561 -0.00542 1.87577 A4 1.91576 0.00108 0.00000 0.00384 0.00397 1.91972 A5 1.90998 -0.00012 0.00000 -0.00234 -0.00209 1.90788 A6 1.84861 -0.00050 0.00000 0.00307 0.00297 1.85158 A7 2.02393 -0.00012 0.00000 -0.00229 -0.00218 2.02176 A8 2.10156 -0.00219 0.00000 -0.01808 -0.01818 2.08338 A9 1.70726 0.00401 0.00000 0.02811 0.02793 1.73520 A10 2.08841 0.00179 0.00000 0.01205 0.01180 2.10021 A11 1.72213 -0.00150 0.00000 -0.01011 -0.00995 1.71218 A12 1.63316 -0.00119 0.00000 0.00300 0.00327 1.63643 A13 2.01875 0.00001 0.00000 0.00082 0.00044 2.01919 A14 2.08090 -0.00108 0.00000 0.00661 0.00641 2.08730 A15 1.78486 0.00268 0.00000 -0.03312 -0.03331 1.75155 A16 2.10636 0.00051 0.00000 0.00604 0.00601 2.11237 A17 1.70633 -0.00136 0.00000 -0.00892 -0.00889 1.69744 A18 1.59271 0.00007 0.00000 0.00934 0.00948 1.60219 A19 1.98554 -0.00071 0.00000 0.00036 -0.00012 1.98543 A20 1.92003 0.00013 0.00000 -0.00110 -0.00101 1.91902 A21 1.90217 0.00000 0.00000 0.00253 0.00272 1.90488 A22 1.91925 0.00099 0.00000 0.00467 0.00484 1.92409 A23 1.86732 -0.00002 0.00000 0.00126 0.00138 1.86871 A24 1.86489 -0.00040 0.00000 -0.00828 -0.00835 1.85653 A25 2.11207 -0.00168 0.00000 0.00160 0.00170 2.11377 A26 2.05025 0.00273 0.00000 0.01048 0.01025 2.06051 A27 2.10905 -0.00101 0.00000 -0.01364 -0.01357 2.09549 A28 2.06025 0.00188 0.00000 0.00686 0.00692 2.06717 A29 2.10463 -0.00054 0.00000 0.00849 0.00832 2.11295 A30 2.10744 -0.00132 0.00000 -0.01840 -0.01851 2.08893 A31 1.88274 0.00137 0.00000 0.00331 0.00330 1.88604 A32 2.02581 0.00009 0.00000 -0.00023 -0.00032 2.02549 A33 1.90281 -0.00041 0.00000 0.00226 0.00234 1.90516 A34 2.35455 0.00032 0.00000 -0.00197 -0.00205 2.35250 A35 2.02627 0.00071 0.00000 -0.00019 -0.00020 2.02607 A36 1.90523 -0.00096 0.00000 -0.00516 -0.00519 1.90004 A37 2.35167 0.00025 0.00000 0.00539 0.00538 2.35706 A38 1.76687 0.00246 0.00000 0.01481 0.01503 1.78190 A39 1.56253 0.00047 0.00000 0.00328 0.00327 1.56580 A40 1.86999 -0.00170 0.00000 0.00490 0.00461 1.87461 A41 2.08795 0.00022 0.00000 -0.00004 -0.00020 2.08776 A42 1.86948 -0.00048 0.00000 -0.00968 -0.00981 1.85967 A43 2.19950 -0.00027 0.00000 -0.00166 -0.00156 2.19794 A44 1.66200 0.00366 0.00000 0.06110 0.06111 1.72312 A45 1.88410 -0.00183 0.00000 -0.01205 -0.01304 1.87107 A46 1.60078 -0.00035 0.00000 -0.04382 -0.04369 1.55709 A47 1.86448 0.00048 0.00000 0.00922 0.00930 1.87377 A48 2.11575 -0.00065 0.00000 -0.00424 -0.00362 2.11213 A49 2.19840 -0.00041 0.00000 -0.00296 -0.00370 2.19469 D1 -2.99229 -0.00089 0.00000 0.01902 0.01919 -2.97310 D2 0.54183 0.00007 0.00000 0.03858 0.03851 0.58034 D3 -1.18312 -0.00049 0.00000 0.02190 0.02219 -1.16093 D4 -0.83627 -0.00026 0.00000 0.02487 0.02488 -0.81140 D5 2.69784 0.00070 0.00000 0.04443 0.04420 2.74204 D6 0.97289 0.00014 0.00000 0.02775 0.02789 1.00078 D7 1.17397 -0.00010 0.00000 0.02610 0.02621 1.20018 D8 -1.57510 0.00087 0.00000 0.04566 0.04553 -1.52956 D9 2.98314 0.00030 0.00000 0.02898 0.02922 3.01235 D10 0.04744 -0.00059 0.00000 -0.05573 -0.05576 -0.00832 D11 2.20947 0.00029 0.00000 -0.05016 -0.05026 2.15921 D12 -2.03444 -0.00011 0.00000 -0.05932 -0.05934 -2.09378 D13 -2.11334 -0.00101 0.00000 -0.06021 -0.06013 -2.17347 D14 0.04869 -0.00012 0.00000 -0.05464 -0.05463 -0.00594 D15 2.08797 -0.00053 0.00000 -0.06380 -0.06371 2.02426 D16 2.14812 -0.00095 0.00000 -0.06474 -0.06476 2.08336 D17 -1.97304 -0.00006 0.00000 -0.05918 -0.05926 -2.03230 D18 0.06624 -0.00046 0.00000 -0.06833 -0.06834 -0.00210 D19 -0.58487 -0.00162 0.00000 -0.02022 -0.02019 -0.60506 D20 2.71346 -0.00171 0.00000 0.00328 0.00352 2.71699 D21 2.96362 -0.00015 0.00000 0.00357 0.00353 2.96714 D22 -0.02124 -0.00025 0.00000 0.02708 0.02724 0.00601 D23 1.18188 0.00197 0.00000 0.01134 0.01099 1.19287 D24 -1.80297 0.00188 0.00000 0.03484 0.03470 -1.76826 D25 -0.77914 -0.00010 0.00000 -0.04104 -0.04114 -0.82028 D26 -2.87636 -0.00069 0.00000 -0.04331 -0.04340 -2.91976 D27 1.17629 -0.00019 0.00000 -0.04391 -0.04407 1.13222 D28 1.27862 0.00041 0.00000 -0.03892 -0.03898 1.23963 D29 -0.81860 -0.00018 0.00000 -0.04118 -0.04124 -0.85984 D30 -3.04913 0.00032 0.00000 -0.04179 -0.04192 -3.09105 D31 -2.89739 0.00174 0.00000 -0.02758 -0.02784 -2.92523 D32 1.28857 0.00115 0.00000 -0.02985 -0.03010 1.25848 D33 -0.94196 0.00165 0.00000 -0.03045 -0.03077 -0.97273 D34 2.93147 0.00094 0.00000 0.01480 0.01474 2.94621 D35 0.76902 0.00052 0.00000 0.01236 0.01240 0.78142 D36 -1.25012 0.00050 0.00000 0.01905 0.01903 -1.23109 D37 -0.61882 -0.00033 0.00000 0.05001 0.04999 -0.56883 D38 -2.78127 -0.00075 0.00000 0.04757 0.04765 -2.73362 D39 1.48277 -0.00077 0.00000 0.05427 0.05428 1.53705 D40 1.09984 0.00103 0.00000 0.04329 0.04308 1.14292 D41 -1.06261 0.00061 0.00000 0.04085 0.04074 -1.02186 D42 -3.08175 0.00059 0.00000 0.04754 0.04737 -3.03438 D43 -2.68220 0.00141 0.00000 -0.03723 -0.03728 -2.71948 D44 0.62255 0.00120 0.00000 -0.02522 -0.02521 0.59734 D45 0.02978 -0.00007 0.00000 -0.00144 -0.00143 0.02835 D46 -2.94866 -0.00027 0.00000 0.01057 0.01064 -2.93802 D47 1.77157 -0.00155 0.00000 -0.00546 -0.00528 1.76629 D48 -1.20686 -0.00176 0.00000 0.00656 0.00679 -1.20008 D49 0.95897 0.00018 0.00000 -0.02605 -0.02562 0.93335 D50 -0.95364 -0.00133 0.00000 -0.05637 -0.05586 -1.00950 D51 3.08074 -0.00019 0.00000 -0.03025 -0.03061 3.05013 D52 -1.10906 -0.00013 0.00000 -0.01500 -0.01488 -1.12394 D53 -3.02166 -0.00164 0.00000 -0.04533 -0.04512 -3.06679 D54 1.01271 -0.00049 0.00000 -0.01920 -0.01987 0.99285 D55 3.05863 -0.00051 0.00000 -0.02178 -0.02161 3.03702 D56 1.14602 -0.00202 0.00000 -0.05211 -0.05185 1.09417 D57 -1.10278 -0.00087 0.00000 -0.02598 -0.02660 -1.12938 D58 -0.01131 0.00006 0.00000 0.01315 0.01320 0.00189 D59 2.97328 0.00023 0.00000 -0.00787 -0.00770 2.96558 D60 -2.99004 -0.00008 0.00000 0.02365 0.02366 -2.96638 D61 -0.00545 0.00009 0.00000 0.00263 0.00276 -0.00269 D62 -3.14043 0.00040 0.00000 0.01773 0.01766 -3.12277 D63 0.00518 0.00018 0.00000 0.00594 0.00592 0.01110 D64 3.12974 -0.00008 0.00000 0.00270 0.00256 3.13231 D65 -0.00778 -0.00025 0.00000 -0.00580 -0.00582 -0.01360 D66 1.95535 -0.00106 0.00000 0.00440 0.00414 1.95949 D67 -2.65357 0.00101 0.00000 0.01703 0.01689 -2.63668 D68 -0.00047 -0.00004 0.00000 -0.00382 -0.00372 -0.00419 D69 -1.18115 -0.00133 0.00000 -0.01055 -0.01073 -1.19188 D70 0.49311 0.00073 0.00000 0.00208 0.00202 0.49513 D71 -3.13698 -0.00031 0.00000 -0.01877 -0.01859 3.12762 D72 -1.92194 0.00076 0.00000 -0.00751 -0.00775 -1.92969 D73 0.00749 0.00022 0.00000 0.00342 0.00351 0.01100 D74 2.69968 -0.00099 0.00000 0.00705 0.00683 2.70651 D75 1.22480 0.00055 0.00000 -0.01823 -0.01838 1.20642 D76 -3.12895 0.00001 0.00000 -0.00730 -0.00712 -3.13608 D77 -0.43676 -0.00120 0.00000 -0.00366 -0.00380 -0.44056 D78 -0.11822 0.00163 0.00000 0.05280 0.05241 -0.06581 D79 -1.88834 -0.00197 0.00000 -0.01447 -0.01462 -1.90295 D80 1.73008 -0.00062 0.00000 -0.01815 -0.01843 1.71166 D81 1.76598 0.00348 0.00000 0.06749 0.06713 1.83310 D82 -0.00414 -0.00011 0.00000 0.00022 0.00010 -0.00404 D83 -2.66891 0.00123 0.00000 -0.00346 -0.00371 -2.67262 D84 -1.90426 0.00252 0.00000 0.04527 0.04508 -1.85918 D85 2.60880 -0.00107 0.00000 -0.02201 -0.02195 2.58685 D86 -0.05596 0.00027 0.00000 -0.02568 -0.02576 -0.08172 Item Value Threshold Converged? Maximum Force 0.013128 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.147408 0.001800 NO RMS Displacement 0.034864 0.001200 NO Predicted change in Energy=-1.375785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572634 -0.941222 0.207758 2 6 0 -0.117752 -0.984648 0.529646 3 6 0 -1.118473 1.532537 0.399401 4 6 0 -2.130229 0.471806 0.129042 5 1 0 -1.777139 -1.488954 -0.751881 6 1 0 -2.114444 -1.511045 1.013858 7 1 0 -2.610869 0.639191 -0.873141 8 1 0 -2.946397 0.590096 0.896326 9 1 0 -1.432246 2.563014 0.165366 10 1 0 0.366223 -1.971110 0.435043 11 6 0 -0.087397 1.284321 1.296066 12 1 0 0.424441 2.107347 1.815208 13 6 0 0.426341 -0.011687 1.363392 14 1 0 1.345462 -0.204081 1.935340 15 8 0 -0.949018 0.068314 -2.986187 16 6 0 -0.068372 -0.820207 -2.336089 17 8 0 -0.064688 -1.969082 -2.748643 18 6 0 -0.799020 1.342026 -2.397407 19 8 0 -1.493001 2.232805 -2.861119 20 6 0 0.669946 -0.084989 -1.270979 21 1 0 1.674425 -0.409777 -0.987277 22 6 0 0.210123 1.253293 -1.311863 23 1 0 0.776149 2.132119 -0.996713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490698 0.000000 3 C 2.522394 2.711941 0.000000 4 C 1.521103 2.516308 1.490602 0.000000 5 H 1.123717 2.156433 3.299803 2.178366 0.000000 6 H 1.126079 2.120928 3.260814 2.171370 1.797803 7 H 2.178068 3.289423 2.155151 1.124012 2.288845 8 H 2.169397 3.258145 2.115759 1.126431 2.899345 9 H 3.507303 3.800855 1.102320 2.204915 4.168782 10 H 2.207146 1.102854 3.805408 3.506243 2.497051 11 C 2.888492 2.395108 1.388790 2.489034 3.839320 12 H 3.983212 3.392208 2.171520 3.470517 4.936627 13 C 2.489062 1.392057 2.387541 2.879833 3.392938 14 H 3.470332 2.173995 3.383183 3.974917 4.315402 15 O 3.407249 3.763086 3.692542 3.355997 2.846576 16 C 2.957805 2.870874 3.757795 3.463730 2.424216 17 O 3.474293 3.423318 4.825140 4.301798 2.673962 18 C 3.549449 3.800682 2.821432 2.985355 3.417444 19 O 4.415744 4.872433 3.355836 3.528206 4.287320 20 C 2.819391 2.161506 2.933428 3.179790 2.868590 21 H 3.500562 2.417318 3.673654 4.061865 3.623994 22 C 3.209886 2.916683 2.184392 2.857303 3.432596 23 H 4.051291 3.583722 2.428626 3.531430 4.437499 6 7 8 9 10 6 H 0.000000 7 H 2.903570 0.000000 8 H 2.262908 1.801667 0.000000 9 H 4.217024 2.483696 2.592173 0.000000 10 H 2.588512 4.169903 4.212600 4.885232 0.000000 11 C 3.464482 3.389627 2.969112 2.173052 3.397788 12 H 4.492311 4.312286 3.809060 2.525251 4.306048 13 C 2.970832 3.827580 3.457695 3.393920 2.169051 14 H 3.811593 4.924554 4.486683 4.301776 2.516385 15 O 4.455666 2.748202 4.397236 4.048373 4.194511 16 C 3.985702 3.276332 4.551977 4.423078 3.031934 17 O 4.309027 4.099224 5.304662 5.558917 3.212716 18 C 4.637573 2.469851 4.003162 2.908538 4.511921 19 O 5.423841 2.782318 4.350775 3.045052 5.656350 20 C 3.873880 3.383262 4.269764 3.673448 2.561291 21 H 4.424123 4.413288 5.089175 4.451682 2.484380 22 C 4.295830 2.920205 3.908906 2.568063 3.670534 23 H 5.066613 3.703511 4.451828 2.532411 4.365140 11 12 13 14 15 11 C 0.000000 12 H 1.099480 0.000000 13 C 1.395742 2.166666 0.000000 14 H 2.162659 2.491066 1.099511 0.000000 15 O 4.534176 5.394203 4.562548 5.436935 0.000000 16 C 4.197851 5.103597 3.818980 4.541327 1.409835 17 O 5.190840 6.138832 4.580539 5.200332 2.233708 18 C 3.761846 4.452942 4.180629 5.075623 1.411206 19 O 4.489714 5.055725 5.154426 6.082870 2.235304 20 C 3.006377 3.793568 2.646625 3.278870 2.363574 21 H 3.344793 3.968916 2.691065 2.948257 3.332666 22 C 2.625029 3.248678 2.967139 3.735942 2.356086 23 H 2.592548 2.833939 3.207547 3.791950 3.345668 16 17 18 19 20 16 C 0.000000 17 O 1.220708 0.000000 18 C 2.283169 3.409699 0.000000 19 O 3.409708 4.439436 1.220707 0.000000 20 C 1.490006 2.504593 2.337322 3.546696 0.000000 21 H 2.241671 2.925467 3.342935 4.530686 1.093139 22 C 2.329378 3.538865 1.484806 2.502053 1.415666 23 H 3.350130 4.538294 2.251077 2.938569 2.236530 21 22 23 21 H 0.000000 22 C 2.239496 0.000000 23 H 2.695965 1.091805 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 1.015641 -0.836504 1.397996 2 6 0 1.417657 -1.347496 0.056560 3 6 0 1.340957 1.359537 0.200482 4 6 0 0.967234 0.681904 1.474468 5 1 0 0.022853 -1.268197 1.699252 6 1 0 1.763852 -1.223391 2.145360 7 1 0 -0.052406 1.016800 1.808508 8 1 0 1.691230 1.035357 2.261708 9 1 0 1.134772 2.441503 0.156365 10 1 0 1.307675 -2.434109 -0.096617 11 6 0 2.283163 0.775604 -0.636182 12 1 0 2.866147 1.380927 -1.345104 13 6 0 2.322833 -0.617681 -0.708847 14 1 0 2.937229 -1.105511 -1.479213 15 8 0 -2.090337 -0.002787 0.272313 16 6 0 -1.430663 -1.140075 -0.236646 17 8 0 -1.892240 -2.220570 0.094422 18 6 0 -1.438772 1.143074 -0.231641 19 8 0 -1.901811 2.218818 0.112588 20 6 0 -0.294066 -0.702756 -1.095143 21 1 0 0.031893 -1.336439 -1.924087 22 6 0 -0.302442 0.712849 -1.085053 23 1 0 0.082607 1.358632 -1.876722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196869 0.8742665 0.6710502 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0026014795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.008072 -0.008054 0.004532 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500674633353E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 0.000461732 -0.000389952 -0.000457352 2 6 -0.002056514 -0.002574964 -0.000801149 3 6 -0.004409656 0.000501859 -0.003498788 4 6 -0.000614008 0.000925898 -0.000440654 5 1 0.000298572 -0.000096430 -0.000250317 6 1 0.000127248 0.000250833 0.000230352 7 1 0.000445281 0.000229484 -0.000241892 8 1 -0.000109749 -0.000040574 -0.000193454 9 1 0.000223404 0.000124121 0.000347615 10 1 -0.000032174 0.000483786 -0.000641863 11 6 0.002938494 0.000844037 0.002607121 12 1 -0.000251760 0.000514349 0.000098347 13 6 0.003528614 0.000142702 0.001575863 14 1 0.000085404 -0.001038413 0.000235731 15 8 0.000044055 0.000299836 0.000371231 16 6 -0.000631682 0.000312622 0.000182411 17 8 -0.000098815 0.000545295 0.000305919 18 6 -0.000921911 -0.002229132 0.000220113 19 8 0.000535174 -0.000437737 0.000141383 20 6 -0.001570764 0.005957506 -0.002088902 21 1 -0.000447344 0.000316840 0.001223328 22 6 0.002229832 -0.005035547 0.001926957 23 1 0.000226568 0.000393580 -0.000851998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957506 RMS 0.001551659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004942462 RMS 0.000783057 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 17 29 32 33 34 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 --- -0.07121 -0.00058 0.00309 0.00750 0.00864 Eigenvalues --- 0.01098 0.01235 0.01568 0.02020 0.02453 Eigenvalues --- 0.02748 0.02847 0.03148 0.03394 0.03567 Eigenvalues --- 0.03705 0.03737 0.03817 0.04081 0.04329 Eigenvalues --- 0.04476 0.04700 0.04996 0.05288 0.05883 Eigenvalues --- 0.06469 0.06880 0.07141 0.07361 0.08864 Eigenvalues --- 0.09333 0.09761 0.09936 0.10966 0.11535 Eigenvalues --- 0.13745 0.14509 0.15261 0.16883 0.23546 Eigenvalues --- 0.26336 0.28997 0.29676 0.31078 0.31489 Eigenvalues --- 0.31834 0.32080 0.32247 0.32289 0.32356 Eigenvalues --- 0.32935 0.34089 0.35686 0.37295 0.38227 Eigenvalues --- 0.40545 0.40925 0.41936 0.44338 0.49521 Eigenvalues --- 0.55594 1.10387 1.11562 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D70 D67 1 0.54566 0.53658 0.15080 -0.14827 -0.14605 D83 D43 D20 R15 D84 1 -0.14055 -0.13998 0.13845 0.13716 0.12743 RFO step: Lambda0=1.365279547D-06 Lambda=-1.24947969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07091686 RMS(Int)= 0.00984839 Iteration 2 RMS(Cart)= 0.00875664 RMS(Int)= 0.00123797 Iteration 3 RMS(Cart)= 0.00011528 RMS(Int)= 0.00123256 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81701 -0.00018 0.00000 0.00053 0.00086 2.81787 R2 2.87447 0.00078 0.00000 0.00181 0.00190 2.87637 R3 2.12352 0.00021 0.00000 0.00049 0.00049 2.12401 R4 2.12798 -0.00002 0.00000 -0.00012 -0.00012 2.12786 R5 2.08409 -0.00039 0.00000 -0.00238 -0.00238 2.08171 R6 2.63061 0.00252 0.00000 0.03068 0.03046 2.66107 R7 4.08465 -0.00045 0.00000 -0.12103 -0.12060 3.96405 R8 2.81683 -0.00041 0.00000 -0.01124 -0.01148 2.80535 R9 2.08308 -0.00002 0.00000 -0.00225 -0.00225 2.08083 R10 2.62443 0.00470 0.00000 0.02993 0.02970 2.65413 R11 4.12790 -0.00039 0.00000 0.06752 0.06733 4.19523 R12 2.12408 0.00006 0.00000 0.00258 0.00258 2.12666 R13 2.12865 -0.00006 0.00000 -0.00249 -0.00249 2.12616 R14 2.07772 0.00031 0.00000 0.00185 0.00185 2.07957 R15 2.63757 0.00195 0.00000 0.00076 0.00027 2.63784 R16 2.07777 0.00038 0.00000 0.00090 0.00090 2.07868 R17 2.66420 -0.00137 0.00000 -0.00891 -0.00912 2.65508 R18 2.66679 -0.00159 0.00000 -0.00306 -0.00312 2.66368 R19 2.30680 -0.00062 0.00000 -0.00162 -0.00162 2.30518 R20 2.81570 -0.00013 0.00000 0.00665 0.00657 2.82228 R21 2.30680 -0.00068 0.00000 -0.00087 -0.00087 2.30593 R22 2.80588 0.00018 0.00000 0.00311 0.00328 2.80916 R23 2.06573 -0.00019 0.00000 0.00397 0.00397 2.06970 R24 2.67522 -0.00494 0.00000 -0.03451 -0.03394 2.64128 R25 2.06321 0.00019 0.00000 -0.00055 -0.00055 2.06267 A1 1.97795 0.00048 0.00000 0.00734 0.00029 1.97824 A2 1.92604 -0.00037 0.00000 -0.00578 -0.00327 1.92277 A3 1.87577 -0.00015 0.00000 -0.01786 -0.01610 1.85968 A4 1.91972 -0.00019 0.00000 -0.00115 0.00056 1.92028 A5 1.90788 0.00000 0.00000 -0.00666 -0.00428 1.90360 A6 1.85158 0.00023 0.00000 0.02497 0.02392 1.87550 A7 2.02176 -0.00005 0.00000 -0.00802 -0.00728 2.01447 A8 2.08338 0.00108 0.00000 -0.01628 -0.01838 2.06500 A9 1.73520 -0.00153 0.00000 0.06112 0.05942 1.79462 A10 2.10021 -0.00078 0.00000 0.00122 0.00075 2.10096 A11 1.71218 0.00045 0.00000 0.00363 0.00397 1.71615 A12 1.63643 0.00044 0.00000 -0.00819 -0.00647 1.62996 A13 2.01919 -0.00011 0.00000 0.00525 0.00662 2.02581 A14 2.08730 0.00068 0.00000 0.03897 0.03661 2.12391 A15 1.75155 -0.00124 0.00000 -0.06813 -0.06965 1.68191 A16 2.11237 -0.00042 0.00000 -0.02358 -0.02422 2.08815 A17 1.69744 0.00067 0.00000 0.01829 0.01898 1.71642 A18 1.60219 0.00014 0.00000 -0.00616 -0.00407 1.59812 A19 1.98543 -0.00016 0.00000 -0.00897 -0.01595 1.96947 A20 1.91902 0.00014 0.00000 -0.00115 0.00022 1.91924 A21 1.90488 0.00008 0.00000 0.00818 0.01077 1.91565 A22 1.92409 -0.00033 0.00000 -0.00908 -0.00720 1.91689 A23 1.86871 0.00026 0.00000 0.02903 0.03134 1.90004 A24 1.85653 0.00004 0.00000 -0.01774 -0.01870 1.83784 A25 2.11377 -0.00010 0.00000 -0.02159 -0.02112 2.09266 A26 2.06051 -0.00073 0.00000 0.00910 0.00797 2.06847 A27 2.09549 0.00080 0.00000 0.01328 0.01398 2.10946 A28 2.06717 -0.00099 0.00000 -0.02371 -0.02484 2.04233 A29 2.11295 -0.00040 0.00000 -0.02480 -0.02419 2.08876 A30 2.08893 0.00139 0.00000 0.04888 0.04950 2.13843 A31 1.88604 -0.00136 0.00000 -0.00776 -0.00786 1.87818 A32 2.02549 -0.00023 0.00000 0.00610 0.00614 2.03163 A33 1.90516 0.00048 0.00000 -0.00259 -0.00267 1.90249 A34 2.35250 -0.00025 0.00000 -0.00347 -0.00344 2.34906 A35 2.02607 -0.00034 0.00000 -0.00497 -0.00516 2.02092 A36 1.90004 0.00073 0.00000 0.00702 0.00729 1.90733 A37 2.35706 -0.00039 0.00000 -0.00212 -0.00230 2.35476 A38 1.78190 -0.00127 0.00000 -0.06182 -0.06150 1.72039 A39 1.56580 -0.00030 0.00000 0.02347 0.02388 1.58968 A40 1.87461 0.00089 0.00000 0.04626 0.04539 1.91999 A41 2.08776 0.00019 0.00000 -0.00356 -0.00368 2.08407 A42 1.85967 0.00032 0.00000 0.00950 0.00975 1.86942 A43 2.19794 -0.00019 0.00000 -0.01463 -0.01477 2.18318 A44 1.72312 -0.00121 0.00000 0.01880 0.01938 1.74250 A45 1.87107 0.00077 0.00000 -0.03224 -0.03359 1.83748 A46 1.55709 0.00034 0.00000 -0.01724 -0.01661 1.54048 A47 1.87377 -0.00018 0.00000 -0.00589 -0.00652 1.86726 A48 2.11213 0.00016 0.00000 0.00647 0.00611 2.11824 A49 2.19469 0.00002 0.00000 0.01569 0.01617 2.21086 D1 -2.97310 0.00057 0.00000 0.10679 0.10769 -2.86541 D2 0.58034 0.00014 0.00000 0.16430 0.16473 0.74507 D3 -1.16093 0.00025 0.00000 0.14161 0.14247 -1.01846 D4 -0.81140 0.00038 0.00000 0.10624 0.10612 -0.70527 D5 2.74204 -0.00005 0.00000 0.16375 0.16317 2.90521 D6 1.00078 0.00007 0.00000 0.14107 0.14091 1.14168 D7 1.20018 0.00038 0.00000 0.12290 0.12381 1.32399 D8 -1.52956 -0.00005 0.00000 0.18041 0.18085 -1.34871 D9 3.01235 0.00006 0.00000 0.15773 0.15859 -3.11224 D10 -0.00832 0.00009 0.00000 -0.21309 -0.21240 -0.22071 D11 2.15921 -0.00036 0.00000 -0.23257 -0.23315 1.92605 D12 -2.09378 -0.00019 0.00000 -0.24989 -0.24940 -2.34317 D13 -2.17347 0.00038 0.00000 -0.20999 -0.20874 -2.38221 D14 -0.00594 -0.00007 0.00000 -0.22947 -0.22950 -0.23544 D15 2.02426 0.00010 0.00000 -0.24680 -0.24574 1.77851 D16 2.08336 0.00021 0.00000 -0.23562 -0.23550 1.84786 D17 -2.03230 -0.00024 0.00000 -0.25510 -0.25625 -2.28855 D18 -0.00210 -0.00007 0.00000 -0.27243 -0.27250 -0.27460 D19 -0.60506 0.00045 0.00000 -0.03905 -0.03761 -0.64267 D20 2.71699 0.00037 0.00000 -0.04649 -0.04573 2.67125 D21 2.96714 -0.00021 0.00000 0.02354 0.02457 2.99171 D22 0.00601 -0.00028 0.00000 0.01609 0.01644 0.02245 D23 1.19287 -0.00086 0.00000 0.02405 0.02372 1.21659 D24 -1.76826 -0.00093 0.00000 0.01660 0.01560 -1.75267 D25 -0.82028 -0.00002 0.00000 -0.06710 -0.06841 -0.88869 D26 -2.91976 0.00001 0.00000 -0.06180 -0.06277 -2.98253 D27 1.13222 0.00012 0.00000 -0.06628 -0.06947 1.06275 D28 1.23963 -0.00034 0.00000 -0.05926 -0.05886 1.18077 D29 -0.85984 -0.00030 0.00000 -0.05397 -0.05322 -0.91306 D30 -3.09105 -0.00020 0.00000 -0.05845 -0.05992 3.13221 D31 -2.92523 -0.00097 0.00000 -0.05912 -0.05879 -2.98402 D32 1.25848 -0.00094 0.00000 -0.05382 -0.05315 1.20533 D33 -0.97273 -0.00083 0.00000 -0.05830 -0.05985 -1.03258 D34 2.94621 -0.00020 0.00000 0.12166 0.12015 3.06636 D35 0.78142 0.00000 0.00000 0.13692 0.13687 0.91829 D36 -1.23109 -0.00002 0.00000 0.14652 0.14553 -1.08556 D37 -0.56883 0.00012 0.00000 0.17347 0.17336 -0.39547 D38 -2.73362 0.00032 0.00000 0.18872 0.19008 -2.54354 D39 1.53705 0.00030 0.00000 0.19833 0.19874 1.73579 D40 1.14292 -0.00027 0.00000 0.13568 0.13377 1.27669 D41 -1.02186 -0.00007 0.00000 0.15093 0.15048 -0.87138 D42 -3.03438 -0.00010 0.00000 0.16054 0.15914 -2.87524 D43 -2.71948 -0.00042 0.00000 -0.04664 -0.04800 -2.76749 D44 0.59734 -0.00027 0.00000 -0.05321 -0.05488 0.54246 D45 0.02835 0.00001 0.00000 0.01523 0.01438 0.04273 D46 -2.93802 0.00015 0.00000 0.00866 0.00751 -2.93051 D47 1.76629 0.00083 0.00000 0.02977 0.03085 1.79713 D48 -1.20008 0.00097 0.00000 0.02321 0.02397 -1.17611 D49 0.93335 -0.00061 0.00000 -0.07883 -0.07760 0.85575 D50 -1.00950 -0.00017 0.00000 -0.07060 -0.06817 -1.07768 D51 3.05013 -0.00048 0.00000 -0.07377 -0.07291 2.97722 D52 -1.12394 -0.00038 0.00000 -0.07293 -0.07282 -1.19676 D53 -3.06679 0.00006 0.00000 -0.06470 -0.06340 -3.13018 D54 0.99285 -0.00025 0.00000 -0.06787 -0.06813 0.92472 D55 3.03702 -0.00006 0.00000 -0.05007 -0.04970 2.98733 D56 1.09417 0.00038 0.00000 -0.04184 -0.04027 1.05390 D57 -1.12938 0.00007 0.00000 -0.04501 -0.04501 -1.17439 D58 0.00189 -0.00009 0.00000 -0.00704 -0.00746 -0.00557 D59 2.96558 -0.00021 0.00000 -0.00740 -0.00718 2.95839 D60 -2.96638 0.00014 0.00000 -0.00991 -0.01075 -2.97712 D61 -0.00269 0.00003 0.00000 -0.01027 -0.01047 -0.01316 D62 -3.12277 0.00002 0.00000 -0.02769 -0.02799 3.13243 D63 0.01110 0.00008 0.00000 -0.02284 -0.02299 -0.01189 D64 3.13231 -0.00016 0.00000 0.03181 0.03233 -3.11855 D65 -0.01360 -0.00010 0.00000 0.01912 0.01952 0.00592 D66 1.95949 0.00055 0.00000 0.04666 0.04573 2.00522 D67 -2.63668 -0.00050 0.00000 0.03652 0.03660 -2.60009 D68 -0.00419 -0.00002 0.00000 0.01769 0.01788 0.01369 D69 -1.19188 0.00063 0.00000 0.05287 0.05207 -1.13981 D70 0.49513 -0.00043 0.00000 0.04273 0.04294 0.53807 D71 3.12762 0.00005 0.00000 0.02390 0.02423 -3.13133 D72 -1.92969 -0.00021 0.00000 0.02131 0.02249 -1.90720 D73 0.01100 0.00010 0.00000 -0.00797 -0.00831 0.00269 D74 2.70651 0.00010 0.00000 0.02887 0.02894 2.73545 D75 1.20642 -0.00014 0.00000 0.00518 0.00619 1.21261 D76 -3.13608 0.00017 0.00000 -0.02410 -0.02460 3.12251 D77 -0.44056 0.00017 0.00000 0.01274 0.01264 -0.42793 D78 -0.06581 -0.00024 0.00000 0.04609 0.04639 -0.01941 D79 -1.90295 0.00087 0.00000 0.04053 0.04075 -1.86220 D80 1.71166 0.00084 0.00000 0.00490 0.00473 1.71638 D81 1.83310 -0.00115 0.00000 -0.00016 0.00003 1.83314 D82 -0.00404 -0.00004 0.00000 -0.00572 -0.00561 -0.00965 D83 -2.67262 -0.00008 0.00000 -0.04135 -0.04163 -2.71425 D84 -1.85918 -0.00048 0.00000 -0.01561 -0.01517 -1.87436 D85 2.58685 0.00063 0.00000 -0.02117 -0.02082 2.56604 D86 -0.08172 0.00060 0.00000 -0.05680 -0.05684 -0.13856 Item Value Threshold Converged? Maximum Force 0.004942 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.407720 0.001800 NO RMS Displacement 0.075237 0.001200 NO Predicted change in Energy=-1.310668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580997 -0.929137 0.233507 2 6 0 -0.108230 -0.981822 0.460929 3 6 0 -1.127491 1.524996 0.449297 4 6 0 -2.114566 0.486025 0.061935 5 1 0 -1.858137 -1.555617 -0.657583 6 1 0 -2.062153 -1.396566 1.137889 7 1 0 -2.440521 0.647287 -1.003066 8 1 0 -3.044830 0.619382 0.680570 9 1 0 -1.431203 2.569273 0.276867 10 1 0 0.356966 -1.970359 0.319877 11 6 0 -0.069121 1.245650 1.329330 12 1 0 0.424095 2.066107 1.872105 13 6 0 0.465838 -0.043614 1.340229 14 1 0 1.395671 -0.293603 1.872101 15 8 0 -0.953602 0.039344 -2.967402 16 6 0 -0.076183 -0.819609 -2.284481 17 8 0 -0.070447 -1.985719 -2.642510 18 6 0 -0.819313 1.323580 -2.402108 19 8 0 -1.539914 2.188704 -2.872525 20 6 0 0.660714 -0.037660 -1.247160 21 1 0 1.680372 -0.331317 -0.975850 22 6 0 0.195222 1.278428 -1.316526 23 1 0 0.729260 2.176313 -1.000277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491153 0.000000 3 C 2.504995 2.706135 0.000000 4 C 1.522109 2.517768 1.484530 0.000000 5 H 1.123978 2.154642 3.353984 2.179855 0.000000 6 H 1.126015 2.109053 3.143769 2.169003 1.814013 7 H 2.180138 3.199509 2.145642 1.125379 2.304629 8 H 2.177288 3.351972 2.133029 1.125116 2.815940 9 H 3.501884 3.793997 1.101130 2.202976 4.250905 10 H 2.201659 1.101594 3.799720 3.494113 2.456444 11 C 2.866408 2.391084 1.404507 2.523324 3.872402 12 H 3.959404 3.400685 2.173614 3.495450 4.972402 13 C 2.489682 1.408175 2.406864 2.927975 3.417348 14 H 3.456797 2.174114 3.420237 4.025703 4.310365 15 O 3.402557 3.675716 3.729777 3.274789 2.949126 16 C 2.935426 2.750385 3.751795 3.371254 2.522670 17 O 3.416080 3.261988 4.796012 4.195469 2.705690 18 C 3.549840 3.743995 2.875075 2.907007 3.523109 19 O 4.401142 4.818077 3.412492 3.440988 4.362015 20 C 2.830613 2.097685 2.918482 3.112901 2.999400 21 H 3.529371 2.384657 3.655275 4.018283 3.757825 22 C 3.229690 2.891394 2.220022 2.804136 3.561222 23 H 4.062429 3.579152 2.443973 3.474581 4.554049 6 7 8 9 10 6 H 0.000000 7 H 2.983988 0.000000 8 H 2.288852 1.789021 0.000000 9 H 4.106987 2.520116 2.562975 0.000000 10 H 2.617350 4.053169 4.290580 4.879309 0.000000 11 C 3.315137 3.379593 3.109332 2.171387 3.397537 12 H 4.325576 4.299497 3.942868 2.498017 4.325156 13 C 2.874398 3.796748 3.633113 3.399512 2.182961 14 H 3.702991 4.885512 4.687360 4.328054 2.509944 15 O 4.488222 2.537545 4.244688 4.141730 4.069729 16 C 3.998697 3.063316 4.435661 4.458823 2.880022 17 O 4.313399 3.903555 5.164917 5.578743 2.993101 18 C 4.634159 2.245664 3.866746 3.017130 4.432027 19 O 5.404657 2.584945 4.165576 3.174165 5.575607 20 C 3.866405 3.185340 4.228345 3.673537 2.506629 21 H 4.428221 4.235583 5.096577 4.434481 2.473210 22 C 4.274984 2.728321 3.862729 2.617335 3.641235 23 H 5.012904 3.519295 4.415092 2.540298 4.367642 11 12 13 14 15 11 C 0.000000 12 H 1.100461 0.000000 13 C 1.395887 2.176133 0.000000 14 H 2.193061 2.551900 1.099988 0.000000 15 O 4.549658 5.424633 4.536229 5.389873 0.000000 16 C 4.162328 5.084765 3.746262 4.440744 1.405007 17 O 5.120279 6.086346 4.463360 5.039293 2.233024 18 C 3.806900 4.512904 4.186397 5.078415 1.409558 19 O 4.550623 5.136524 5.172386 6.106635 2.229913 20 C 2.969485 3.769832 2.594723 3.214881 2.360335 21 H 3.295665 3.928959 2.630986 2.862394 3.322874 22 C 2.659230 3.292444 2.979828 3.752293 2.362312 23 H 2.632606 2.890649 3.236577 3.846447 3.356820 16 17 18 19 20 16 C 0.000000 17 O 1.219849 0.000000 18 C 2.271417 3.401478 0.000000 19 O 3.396800 4.431483 1.220245 0.000000 20 C 1.493484 2.505300 2.318914 3.527219 0.000000 21 H 2.244199 2.929192 3.319838 4.507563 1.095238 22 C 2.326447 3.533195 1.486542 2.502086 1.397706 23 H 3.357598 4.545214 2.256183 2.941873 2.228750 21 22 23 21 H 0.000000 22 C 2.216531 0.000000 23 H 2.682055 1.091516 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 1.027491 -0.773665 1.426450 2 6 0 1.373576 -1.305907 0.077198 3 6 0 1.342299 1.396507 0.215561 4 6 0 0.848872 0.737727 1.451023 5 1 0 0.100975 -1.277088 1.815627 6 1 0 1.877123 -1.054834 2.109808 7 1 0 -0.234823 0.993976 1.613572 8 1 0 1.392287 1.170613 2.336007 9 1 0 1.172225 2.482136 0.145043 10 1 0 1.246000 -2.392739 -0.049408 11 6 0 2.298796 0.787929 -0.613526 12 1 0 2.900964 1.402729 -1.299406 13 6 0 2.320662 -0.605442 -0.694382 14 1 0 2.920488 -1.145109 -1.442006 15 8 0 -2.085392 -0.073641 0.244366 16 6 0 -1.354912 -1.170951 -0.241797 17 8 0 -1.740892 -2.275426 0.103434 18 6 0 -1.478410 1.097076 -0.253476 19 8 0 -1.984147 2.149376 0.101338 20 6 0 -0.241013 -0.671065 -1.101937 21 1 0 0.105470 -1.282185 -1.942192 22 6 0 -0.314747 0.724694 -1.100251 23 1 0 0.067057 1.398605 -1.869326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254046 0.8878973 0.6806179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4352359859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.004445 0.006420 -0.014787 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480589568211E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9990 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 -0.000498485 0.000599698 -0.000771026 2 6 0.002858381 0.005198993 0.005222591 3 6 0.012762661 -0.000485292 0.002369512 4 6 -0.000615645 -0.002230408 0.001393328 5 1 -0.000134399 0.000474368 0.000534189 6 1 -0.001088208 -0.000810403 -0.000942698 7 1 -0.002509179 -0.000741343 0.001340811 8 1 0.000960169 -0.000369956 0.001696646 9 1 -0.000315906 0.000472992 -0.000156801 10 1 0.000990996 -0.000405719 -0.000112124 11 6 -0.006284697 -0.000676773 -0.004553059 12 1 -0.000365967 -0.001149474 0.000160225 13 6 -0.005471062 -0.002045789 -0.006235697 14 1 -0.001263125 0.002730600 0.000606589 15 8 -0.000957224 -0.000528945 -0.000584252 16 6 0.002529763 -0.000881224 -0.000697266 17 8 0.000024614 -0.001577146 -0.000498043 18 6 0.000519460 0.004524526 0.000240041 19 8 -0.000151402 0.001939548 -0.001449881 20 6 0.007551894 -0.018184409 0.000802067 21 1 0.000368118 -0.000362438 -0.000023917 22 6 -0.009176820 0.014234885 0.003383807 23 1 0.000266064 0.000273708 -0.001725043 ------------------------------------------------------------------- Cartesian Forces: Max 0.018184409 RMS 0.004047358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015273956 RMS 0.002014916 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 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 --- -0.07122 0.00137 0.00405 0.00759 0.00871 Eigenvalues --- 0.01107 0.01248 0.01570 0.02027 0.02452 Eigenvalues --- 0.02752 0.02852 0.03143 0.03389 0.03566 Eigenvalues --- 0.03701 0.03732 0.03815 0.04081 0.04313 Eigenvalues --- 0.04458 0.04693 0.05022 0.05276 0.05860 Eigenvalues --- 0.06468 0.06877 0.07144 0.07364 0.08851 Eigenvalues --- 0.09364 0.09766 0.09923 0.10958 0.11526 Eigenvalues --- 0.13670 0.14488 0.15261 0.16764 0.23584 Eigenvalues --- 0.26326 0.28909 0.29687 0.31063 0.31484 Eigenvalues --- 0.31832 0.32080 0.32249 0.32292 0.32356 Eigenvalues --- 0.32927 0.34142 0.35791 0.37264 0.38246 Eigenvalues --- 0.40547 0.40925 0.41897 0.44304 0.49784 Eigenvalues --- 0.55608 1.10387 1.11574 Eigenvectors required to have negative eigenvalues: R7 R11 D70 D67 D85 1 -0.54317 -0.53917 0.15200 0.14999 -0.14965 D83 D43 D20 R15 A39 1 0.14026 0.14014 -0.13812 -0.13697 0.12926 RFO step: Lambda0=1.530256330D-04 Lambda=-3.50165547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03344225 RMS(Int)= 0.00079770 Iteration 2 RMS(Cart)= 0.00088492 RMS(Int)= 0.00024557 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00024557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81787 0.00109 0.00000 0.00076 0.00078 2.81866 R2 2.87637 -0.00111 0.00000 -0.00047 -0.00060 2.87577 R3 2.12401 -0.00065 0.00000 -0.00150 -0.00150 2.12251 R4 2.12786 0.00004 0.00000 0.00105 0.00105 2.12891 R5 2.08171 0.00080 0.00000 0.00141 0.00141 2.08312 R6 2.66107 -0.00601 0.00000 -0.02558 -0.02560 2.63546 R7 3.96405 -0.00012 0.00000 0.09744 0.09755 4.06160 R8 2.80535 0.00282 0.00000 0.00920 0.00907 2.81442 R9 2.08083 0.00056 0.00000 0.00232 0.00232 2.08315 R10 2.65413 -0.00973 0.00000 -0.02557 -0.02554 2.62859 R11 4.19523 -0.00084 0.00000 -0.03774 -0.03778 4.15745 R12 2.12666 -0.00065 0.00000 -0.00259 -0.00259 2.12407 R13 2.12616 0.00010 0.00000 0.00129 0.00129 2.12745 R14 2.07957 -0.00094 0.00000 -0.00134 -0.00134 2.07823 R15 2.63784 -0.00274 0.00000 0.00481 0.00482 2.64266 R16 2.07868 -0.00140 0.00000 -0.00204 -0.00204 2.07664 R17 2.65508 0.00423 0.00000 0.00750 0.00745 2.66252 R18 2.66368 0.00410 0.00000 0.00282 0.00281 2.66649 R19 2.30518 0.00165 0.00000 0.00144 0.00144 2.30662 R20 2.82228 0.00024 0.00000 -0.00637 -0.00640 2.81588 R21 2.30593 0.00202 0.00000 0.00080 0.00080 2.30673 R22 2.80916 -0.00023 0.00000 -0.00113 -0.00108 2.80808 R23 2.06970 0.00043 0.00000 -0.00374 -0.00374 2.06596 R24 2.64128 0.01527 0.00000 0.02956 0.02972 2.67100 R25 2.06267 -0.00014 0.00000 0.00023 0.00023 2.06290 A1 1.97824 -0.00053 0.00000 0.00362 0.00243 1.98068 A2 1.92277 0.00098 0.00000 0.00496 0.00539 1.92816 A3 1.85968 0.00007 0.00000 0.00236 0.00263 1.86231 A4 1.92028 0.00027 0.00000 0.00197 0.00216 1.92245 A5 1.90360 -0.00029 0.00000 -0.00221 -0.00176 1.90184 A6 1.87550 -0.00053 0.00000 -0.01173 -0.01190 1.86360 A7 2.01447 0.00034 0.00000 0.00888 0.00845 2.02292 A8 2.06500 -0.00236 0.00000 0.00698 0.00631 2.07132 A9 1.79462 0.00380 0.00000 -0.02705 -0.02720 1.76741 A10 2.10096 0.00169 0.00000 0.00733 0.00705 2.10801 A11 1.71615 -0.00166 0.00000 -0.01841 -0.01826 1.69789 A12 1.62996 -0.00131 0.00000 -0.00361 -0.00335 1.62661 A13 2.02581 0.00056 0.00000 -0.00162 -0.00151 2.02430 A14 2.12391 -0.00207 0.00000 -0.01738 -0.01792 2.10599 A15 1.68191 0.00355 0.00000 0.03380 0.03364 1.71554 A16 2.08815 0.00096 0.00000 0.00852 0.00834 2.09650 A17 1.71642 -0.00132 0.00000 -0.00950 -0.00939 1.70703 A18 1.59812 -0.00057 0.00000 0.00775 0.00813 1.60625 A19 1.96947 0.00015 0.00000 0.01004 0.00877 1.97824 A20 1.91924 -0.00031 0.00000 -0.00207 -0.00188 1.91736 A21 1.91565 -0.00039 0.00000 -0.00702 -0.00654 1.90911 A22 1.91689 0.00098 0.00000 0.00701 0.00731 1.92420 A23 1.90004 -0.00029 0.00000 -0.01558 -0.01511 1.88493 A24 1.83784 -0.00015 0.00000 0.00721 0.00705 1.84489 A25 2.09266 -0.00023 0.00000 0.01627 0.01631 2.10896 A26 2.06847 0.00171 0.00000 -0.00182 -0.00195 2.06653 A27 2.10946 -0.00135 0.00000 -0.01457 -0.01448 2.09498 A28 2.04233 0.00227 0.00000 0.01514 0.01496 2.05730 A29 2.08876 0.00168 0.00000 0.02681 0.02692 2.11569 A30 2.13843 -0.00383 0.00000 -0.04165 -0.04156 2.09687 A31 1.87818 0.00384 0.00000 0.00648 0.00644 1.88462 A32 2.03163 0.00059 0.00000 -0.00387 -0.00385 2.02778 A33 1.90249 -0.00117 0.00000 0.00150 0.00145 1.90394 A34 2.34906 0.00058 0.00000 0.00238 0.00240 2.35146 A35 2.02092 0.00122 0.00000 0.00493 0.00481 2.02572 A36 1.90733 -0.00174 0.00000 -0.00459 -0.00461 1.90272 A37 2.35476 0.00053 0.00000 0.00009 -0.00003 2.35473 A38 1.72039 0.00300 0.00000 0.02429 0.02425 1.74465 A39 1.58968 0.00030 0.00000 -0.02740 -0.02734 1.56234 A40 1.91999 -0.00241 0.00000 -0.02625 -0.02629 1.89370 A41 2.08407 0.00027 0.00000 0.01482 0.01481 2.09889 A42 1.86942 -0.00113 0.00000 -0.00577 -0.00569 1.86373 A43 2.18318 0.00052 0.00000 0.01092 0.01017 2.19334 A44 1.74250 0.00296 0.00000 0.00380 0.00394 1.74644 A45 1.83748 -0.00163 0.00000 0.01678 0.01650 1.85398 A46 1.54048 0.00007 0.00000 0.01527 0.01538 1.55586 A47 1.86726 0.00019 0.00000 0.00242 0.00216 1.86942 A48 2.11824 -0.00103 0.00000 -0.01600 -0.01622 2.10202 A49 2.21086 0.00028 0.00000 -0.00327 -0.00358 2.20728 D1 -2.86541 -0.00104 0.00000 -0.02312 -0.02287 -2.88828 D2 0.74507 -0.00083 0.00000 -0.07440 -0.07428 0.67079 D3 -1.01846 -0.00074 0.00000 -0.05642 -0.05623 -1.07468 D4 -0.70527 -0.00033 0.00000 -0.01411 -0.01405 -0.71933 D5 2.90521 -0.00012 0.00000 -0.06539 -0.06546 2.83974 D6 1.14168 -0.00003 0.00000 -0.04741 -0.04741 1.09427 D7 1.32399 -0.00041 0.00000 -0.02412 -0.02390 1.30008 D8 -1.34871 -0.00020 0.00000 -0.07540 -0.07532 -1.42403 D9 -3.11224 -0.00011 0.00000 -0.05742 -0.05727 3.11368 D10 -0.22071 0.00069 0.00000 0.09063 0.09080 -0.12991 D11 1.92605 0.00182 0.00000 0.10528 0.10518 2.03123 D12 -2.34317 0.00124 0.00000 0.10878 0.10888 -2.23429 D13 -2.38221 -0.00041 0.00000 0.07999 0.08026 -2.30195 D14 -0.23544 0.00072 0.00000 0.09464 0.09463 -0.14081 D15 1.77851 0.00014 0.00000 0.09814 0.09834 1.87685 D16 1.84786 0.00024 0.00000 0.09438 0.09445 1.94232 D17 -2.28855 0.00138 0.00000 0.10902 0.10883 -2.17972 D18 -0.27460 0.00079 0.00000 0.11253 0.11253 -0.16206 D19 -0.64267 -0.00076 0.00000 0.02065 0.02091 -0.62176 D20 2.67125 -0.00114 0.00000 0.02308 0.02312 2.69437 D21 2.99171 -0.00009 0.00000 -0.03368 -0.03346 2.95826 D22 0.02245 -0.00048 0.00000 -0.03124 -0.03124 -0.00879 D23 1.21659 0.00235 0.00000 -0.01121 -0.01118 1.20541 D24 -1.75267 0.00197 0.00000 -0.00877 -0.00897 -1.76164 D25 -0.88869 0.00016 0.00000 0.02972 0.02945 -0.85925 D26 -2.98253 -0.00050 0.00000 0.01708 0.01715 -2.96538 D27 1.06275 -0.00048 0.00000 0.02624 0.02558 1.08833 D28 1.18077 0.00105 0.00000 0.02509 0.02522 1.20599 D29 -0.91306 0.00040 0.00000 0.01245 0.01292 -0.90014 D30 3.13221 0.00042 0.00000 0.02161 0.02135 -3.12962 D31 -2.98402 0.00225 0.00000 0.02892 0.02899 -2.95503 D32 1.20533 0.00159 0.00000 0.01627 0.01669 1.22202 D33 -1.03258 0.00161 0.00000 0.02543 0.02512 -1.00746 D34 3.06636 0.00062 0.00000 -0.03972 -0.04000 3.02637 D35 0.91829 0.00020 0.00000 -0.04929 -0.04932 0.86897 D36 -1.08556 0.00001 0.00000 -0.05305 -0.05324 -1.13880 D37 -0.39547 -0.00108 0.00000 -0.07389 -0.07382 -0.46929 D38 -2.54354 -0.00150 0.00000 -0.08345 -0.08314 -2.62669 D39 1.73579 -0.00168 0.00000 -0.08721 -0.08706 1.64873 D40 1.27669 0.00013 0.00000 -0.04635 -0.04675 1.22994 D41 -0.87138 -0.00029 0.00000 -0.05592 -0.05608 -0.92746 D42 -2.87524 -0.00048 0.00000 -0.05968 -0.05999 -2.93523 D43 -2.76749 0.00192 0.00000 0.02446 0.02415 -2.74334 D44 0.54246 0.00117 0.00000 0.02675 0.02640 0.56886 D45 0.04273 0.00006 0.00000 -0.01292 -0.01308 0.02965 D46 -2.93051 -0.00068 0.00000 -0.01063 -0.01083 -2.94134 D47 1.79713 -0.00167 0.00000 -0.01826 -0.01805 1.77908 D48 -1.17611 -0.00242 0.00000 -0.01597 -0.01580 -1.19191 D49 0.85575 0.00167 0.00000 0.03289 0.03297 0.88873 D50 -1.07768 0.00087 0.00000 0.02408 0.02429 -1.05339 D51 2.97722 0.00084 0.00000 0.01970 0.01971 2.99693 D52 -1.19676 0.00056 0.00000 0.02892 0.02894 -1.16782 D53 -3.13018 -0.00023 0.00000 0.02011 0.02025 -3.10993 D54 0.92472 -0.00026 0.00000 0.01573 0.01567 0.94039 D55 2.98733 -0.00015 0.00000 0.01993 0.02009 3.00742 D56 1.05390 -0.00094 0.00000 0.01112 0.01140 1.06530 D57 -1.17439 -0.00097 0.00000 0.00674 0.00683 -1.16756 D58 -0.00557 -0.00002 0.00000 -0.00164 -0.00174 -0.00731 D59 2.95839 0.00099 0.00000 0.00336 0.00331 2.96170 D60 -2.97712 -0.00089 0.00000 -0.00243 -0.00258 -2.97971 D61 -0.01316 0.00012 0.00000 0.00257 0.00246 -0.01070 D62 3.13243 -0.00022 0.00000 0.00798 0.00797 3.14039 D63 -0.01189 -0.00012 0.00000 0.01341 0.01337 0.00148 D64 -3.11855 -0.00048 0.00000 -0.04253 -0.04248 3.12216 D65 0.00592 -0.00011 0.00000 -0.02187 -0.02182 -0.01590 D66 2.00522 -0.00149 0.00000 -0.02015 -0.02029 1.98493 D67 -2.60009 0.00066 0.00000 -0.03483 -0.03473 -2.63482 D68 0.01369 0.00026 0.00000 0.00036 0.00037 0.01406 D69 -1.13981 -0.00137 0.00000 -0.01334 -0.01348 -1.15328 D70 0.53807 0.00078 0.00000 -0.02802 -0.02792 0.51016 D71 -3.13133 0.00038 0.00000 0.00717 0.00718 -3.12415 D72 -1.90720 0.00087 0.00000 0.00185 0.00198 -1.90523 D73 0.00269 0.00029 0.00000 0.02223 0.02211 0.02481 D74 2.73545 -0.00083 0.00000 -0.01525 -0.01507 2.72037 D75 1.21261 0.00134 0.00000 0.02816 0.02824 1.24085 D76 3.12251 0.00076 0.00000 0.04854 0.04837 -3.11230 D77 -0.42793 -0.00036 0.00000 0.01106 0.01119 -0.41674 D78 -0.01941 0.00047 0.00000 -0.01562 -0.01553 -0.03494 D79 -1.86220 -0.00223 0.00000 -0.02732 -0.02733 -1.88954 D80 1.71638 -0.00063 0.00000 0.01651 0.01648 1.73286 D81 1.83314 0.00236 0.00000 -0.00165 -0.00155 1.83159 D82 -0.00965 -0.00035 0.00000 -0.01336 -0.01335 -0.02301 D83 -2.71425 0.00125 0.00000 0.03047 0.03046 -2.68379 D84 -1.87436 0.00178 0.00000 0.03713 0.03737 -1.83699 D85 2.56604 -0.00093 0.00000 0.02542 0.02556 2.59160 D86 -0.13856 0.00068 0.00000 0.06925 0.06937 -0.06919 Item Value Threshold Converged? Maximum Force 0.015274 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.188551 0.001800 NO RMS Displacement 0.033395 0.001200 NO Predicted change in Energy=-2.032141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580083 -0.940488 0.231450 2 6 0 -0.113879 -0.992712 0.500325 3 6 0 -1.119476 1.525115 0.428471 4 6 0 -2.121407 0.475129 0.094167 5 1 0 -1.833579 -1.541963 -0.682613 6 1 0 -2.087142 -1.443534 1.102654 7 1 0 -2.518183 0.632995 -0.945568 8 1 0 -3.004312 0.605733 0.780347 9 1 0 -1.427949 2.565788 0.236025 10 1 0 0.366414 -1.975224 0.361991 11 6 0 -0.079480 1.257479 1.312572 12 1 0 0.427705 2.072297 1.849494 13 6 0 0.445193 -0.038271 1.349717 14 1 0 1.370101 -0.243330 1.906580 15 8 0 -0.951661 0.057599 -2.979922 16 6 0 -0.069474 -0.815334 -2.312937 17 8 0 -0.072837 -1.976206 -2.690099 18 6 0 -0.808231 1.340665 -2.410524 19 8 0 -1.496318 2.223533 -2.897465 20 6 0 0.670787 -0.054639 -1.267114 21 1 0 1.677663 -0.361492 -0.971722 22 6 0 0.196031 1.275734 -1.317202 23 1 0 0.741547 2.171190 -1.013479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491568 0.000000 3 C 2.515983 2.712166 0.000000 4 C 1.521792 2.519860 1.489327 0.000000 5 H 1.123185 2.158330 3.339374 2.180572 0.000000 6 H 1.126570 2.111826 3.194334 2.167830 1.805868 7 H 2.177442 3.242563 2.154122 1.124011 2.295272 8 H 2.172674 3.314822 2.126425 1.125797 2.850170 9 H 3.509578 3.802573 1.102358 2.207230 4.228718 10 H 2.208296 1.102337 3.803244 3.502174 2.473637 11 C 2.872575 2.392549 1.390991 2.503208 3.859339 12 H 3.965621 3.392323 2.170825 3.482828 4.958613 13 C 2.483195 1.394627 2.396050 2.903002 3.403565 14 H 3.463477 2.177458 3.392668 3.998957 4.319020 15 O 3.421111 3.730570 3.714688 3.315518 2.934962 16 C 2.961674 2.819199 3.754401 3.416120 2.509584 17 O 3.446731 3.338825 4.804184 4.237667 2.705324 18 C 3.574835 3.794709 2.861956 2.957543 3.513767 19 O 4.450635 4.878561 3.419306 3.521010 4.381584 20 C 2.845494 2.149307 2.928425 3.151204 2.970795 21 H 3.520762 2.403120 3.652918 4.033483 3.715631 22 C 3.234894 2.923234 2.200028 2.829037 3.530076 23 H 4.077052 3.610213 2.441320 3.507137 4.530812 6 7 8 9 10 6 H 0.000000 7 H 2.948386 0.000000 8 H 2.268166 1.793278 0.000000 9 H 4.154545 2.514053 2.573523 0.000000 10 H 2.617483 4.102855 4.265930 4.884302 0.000000 11 C 3.371979 3.381782 3.043464 2.165409 3.398940 12 H 4.386718 4.308389 3.882348 2.508041 4.312638 13 C 2.906634 3.807956 3.554997 3.395599 2.175683 14 H 3.746908 4.901169 4.596172 4.302440 2.528359 15 O 4.495568 2.631286 4.318963 4.106115 4.127720 16 C 4.016452 3.156507 4.494565 4.446870 2.947980 17 O 4.327371 3.978824 5.225318 5.570300 3.083536 18 C 4.661523 2.360261 3.942658 2.981476 4.479035 19 O 5.458700 2.717337 4.291575 3.152868 5.632352 20 C 3.892428 3.278073 4.258466 3.678418 2.536783 21 H 4.432562 4.312170 5.091773 4.435363 2.470282 22 C 4.296859 2.813927 3.884688 2.591151 3.662984 23 H 5.054278 3.605066 4.438460 2.534499 4.384677 11 12 13 14 15 11 C 0.000000 12 H 1.099750 0.000000 13 C 1.398438 2.169005 0.000000 14 H 2.169461 2.500700 1.098910 0.000000 15 O 4.541576 5.411554 4.550402 5.418398 0.000000 16 C 4.176239 5.090327 3.779384 4.494874 1.408948 17 O 5.145691 6.103181 4.510439 5.119999 2.234433 18 C 3.794660 4.495617 4.196659 5.088375 1.411044 19 O 4.545889 5.124291 5.188813 6.113970 2.234888 20 C 2.989872 3.781030 2.626587 3.255300 2.361916 21 H 3.305543 3.930011 2.648119 2.897099 3.334943 22 C 2.644230 3.273552 2.983479 3.752169 2.359171 23 H 2.630488 2.881820 3.248729 3.840799 3.346807 16 17 18 19 20 16 C 0.000000 17 O 1.220609 0.000000 18 C 2.281143 3.408900 0.000000 19 O 3.407678 4.439269 1.220669 0.000000 20 C 1.490097 2.504053 2.332757 3.541816 0.000000 21 H 2.248848 2.936728 3.338735 4.523825 1.093258 22 C 2.331211 3.540092 1.485971 2.501919 1.413434 23 H 3.356437 4.546996 2.245733 2.925779 2.241351 21 22 23 21 H 0.000000 22 C 2.234972 0.000000 23 H 2.700469 1.091640 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 1.055293 -0.803848 1.407469 2 6 0 1.425585 -1.311947 0.054880 3 6 0 1.326017 1.393787 0.212781 4 6 0 0.904371 0.709291 1.466485 5 1 0 0.115600 -1.300812 1.770165 6 1 0 1.880055 -1.117175 2.108007 7 1 0 -0.157840 0.977513 1.717816 8 1 0 1.528946 1.114439 2.310986 9 1 0 1.130069 2.477531 0.164851 10 1 0 1.304675 -2.396352 -0.101938 11 6 0 2.276325 0.818568 -0.624411 12 1 0 2.861307 1.436242 -1.321352 13 6 0 2.328236 -0.576131 -0.712441 14 1 0 2.945140 -1.057765 -1.483843 15 8 0 -2.086586 -0.072489 0.268299 16 6 0 -1.374189 -1.174186 -0.245401 17 8 0 -1.770308 -2.277582 0.094442 18 6 0 -1.486819 1.104114 -0.228621 19 8 0 -2.005839 2.155403 0.111144 20 6 0 -0.266180 -0.678018 -1.109417 21 1 0 0.093966 -1.283578 -1.945363 22 6 0 -0.326905 0.733813 -1.080436 23 1 0 0.029550 1.414635 -1.855741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202484 0.8768289 0.6730534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2436174208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005578 -0.005087 -0.001093 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499293614359E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 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 0.000595644 -0.000064602 0.000026372 2 6 -0.001448994 -0.000590844 0.001643971 3 6 -0.000664480 0.000851492 -0.001457326 4 6 0.000176879 -0.000043194 0.000218877 5 1 0.000476304 0.000382570 -0.000330687 6 1 -0.000426683 -0.000530538 -0.000577809 7 1 -0.000444790 0.000296765 -0.000126208 8 1 0.000673859 -0.000064382 0.000834353 9 1 -0.000298657 -0.000195532 -0.000420856 10 1 -0.000007754 0.000130509 0.000197158 11 6 0.000619669 -0.000978541 0.001066666 12 1 -0.000284890 0.000212444 -0.000034284 13 6 0.000231418 0.001274176 -0.000683141 14 1 0.000186168 -0.000540719 -0.000010392 15 8 -0.000007761 0.000066456 0.000175646 16 6 -0.000313203 0.000281988 0.000394275 17 8 0.000134907 0.000404748 -0.000162749 18 6 -0.000216270 -0.000543985 0.000202857 19 8 0.000190984 -0.000425808 0.000119749 20 6 -0.000931904 0.004502399 -0.001916555 21 1 -0.000171948 -0.000049247 0.000172058 22 6 0.001546652 -0.004118679 0.000623945 23 1 0.000384852 -0.000257476 0.000044079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502399 RMS 0.000956183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003866728 RMS 0.000415654 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 33 34 37 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 --- -0.07277 0.00091 0.00311 0.00754 0.00871 Eigenvalues --- 0.01155 0.01249 0.01570 0.02028 0.02450 Eigenvalues --- 0.02760 0.02847 0.03148 0.03387 0.03568 Eigenvalues --- 0.03707 0.03736 0.03819 0.04081 0.04336 Eigenvalues --- 0.04477 0.04724 0.05002 0.05293 0.05884 Eigenvalues --- 0.06470 0.06876 0.07144 0.07364 0.08859 Eigenvalues --- 0.09421 0.09844 0.09942 0.10990 0.11540 Eigenvalues --- 0.13725 0.14497 0.15261 0.16853 0.23701 Eigenvalues --- 0.26333 0.28968 0.29712 0.31078 0.31492 Eigenvalues --- 0.31848 0.32108 0.32251 0.32294 0.32357 Eigenvalues --- 0.32931 0.34279 0.36047 0.37294 0.38320 Eigenvalues --- 0.40563 0.40926 0.41953 0.44355 0.50075 Eigenvalues --- 0.55740 1.10387 1.11593 Eigenvectors required to have negative eigenvalues: R7 R11 D70 D85 D67 1 0.54818 0.53466 -0.15392 0.15182 -0.15064 D20 D43 R15 D83 A39 1 0.13899 -0.13868 0.13840 -0.13720 -0.12899 RFO step: Lambda0=1.070161770D-05 Lambda=-1.37477181D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05317399 RMS(Int)= 0.00204824 Iteration 2 RMS(Cart)= 0.00232550 RMS(Int)= 0.00057609 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00057609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81866 -0.00054 0.00000 -0.01037 -0.01045 2.80820 R2 2.87577 -0.00008 0.00000 0.00032 0.00009 2.87586 R3 2.12251 -0.00004 0.00000 0.00215 0.00215 2.12467 R4 2.12891 -0.00002 0.00000 -0.00110 -0.00110 2.12780 R5 2.08312 -0.00014 0.00000 -0.00083 -0.00083 2.08229 R6 2.63546 -0.00004 0.00000 0.00614 0.00627 2.64173 R7 4.06160 0.00098 0.00000 0.05153 0.05155 4.11316 R8 2.81442 -0.00059 0.00000 0.00254 0.00243 2.81685 R9 2.08315 -0.00003 0.00000 -0.00050 -0.00050 2.08265 R10 2.62859 0.00077 0.00000 0.01707 0.01700 2.64559 R11 4.15745 -0.00004 0.00000 -0.09935 -0.09927 4.05818 R12 2.12407 0.00032 0.00000 0.00203 0.00203 2.12610 R13 2.12745 -0.00003 0.00000 0.00052 0.00052 2.12796 R14 2.07823 0.00001 0.00000 -0.00061 -0.00061 2.07762 R15 2.64266 -0.00061 0.00000 -0.01261 -0.01254 2.63012 R16 2.07664 0.00025 0.00000 0.00341 0.00341 2.08005 R17 2.66252 -0.00083 0.00000 0.00055 0.00063 2.66316 R18 2.66649 -0.00086 0.00000 -0.00654 -0.00651 2.65997 R19 2.30662 -0.00034 0.00000 -0.00065 -0.00065 2.30597 R20 2.81588 -0.00022 0.00000 -0.00465 -0.00463 2.81124 R21 2.30673 -0.00046 0.00000 -0.00078 -0.00078 2.30595 R22 2.80808 -0.00002 0.00000 0.00758 0.00753 2.81560 R23 2.06596 -0.00010 0.00000 -0.00085 -0.00085 2.06511 R24 2.67100 -0.00387 0.00000 -0.02205 -0.02195 2.64905 R25 2.06290 -0.00001 0.00000 0.00321 0.00321 2.06611 A1 1.98068 -0.00024 0.00000 -0.00125 -0.00459 1.97608 A2 1.92816 0.00004 0.00000 -0.00523 -0.00417 1.92399 A3 1.86231 0.00014 0.00000 0.01700 0.01792 1.88023 A4 1.92245 0.00002 0.00000 -0.00290 -0.00220 1.92025 A5 1.90184 0.00015 0.00000 0.00546 0.00662 1.90846 A6 1.86360 -0.00010 0.00000 -0.01308 -0.01354 1.85007 A7 2.02292 -0.00010 0.00000 0.00042 0.00091 2.02383 A8 2.07132 0.00046 0.00000 0.02784 0.02680 2.09812 A9 1.76741 -0.00040 0.00000 -0.03667 -0.03701 1.73041 A10 2.10801 -0.00025 0.00000 -0.01387 -0.01398 2.09404 A11 1.69789 0.00021 0.00000 0.00913 0.00919 1.70708 A12 1.62661 -0.00007 0.00000 -0.00739 -0.00659 1.62003 A13 2.02430 -0.00012 0.00000 -0.01086 -0.01070 2.01360 A14 2.10599 0.00000 0.00000 -0.02444 -0.02590 2.08008 A15 1.71554 -0.00028 0.00000 0.03995 0.03960 1.75515 A16 2.09650 0.00012 0.00000 0.01674 0.01641 2.11291 A17 1.70703 0.00030 0.00000 0.00283 0.00295 1.70998 A18 1.60625 -0.00001 0.00000 0.00977 0.01071 1.61697 A19 1.97824 0.00013 0.00000 0.00982 0.00646 1.98470 A20 1.91736 0.00009 0.00000 0.00452 0.00530 1.92266 A21 1.90911 -0.00005 0.00000 -0.00732 -0.00609 1.90303 A22 1.92420 -0.00029 0.00000 -0.00759 -0.00656 1.91765 A23 1.88493 -0.00008 0.00000 -0.01758 -0.01660 1.86834 A24 1.84489 0.00020 0.00000 0.01835 0.01781 1.86270 A25 2.10896 -0.00026 0.00000 -0.01048 -0.01012 2.09884 A26 2.06653 -0.00019 0.00000 -0.00582 -0.00656 2.05997 A27 2.09498 0.00043 0.00000 0.01563 0.01606 2.11104 A28 2.05730 -0.00006 0.00000 0.00389 0.00328 2.06057 A29 2.11569 -0.00047 0.00000 -0.02352 -0.02331 2.09237 A30 2.09687 0.00053 0.00000 0.02218 0.02252 2.11939 A31 1.88462 -0.00091 0.00000 -0.00461 -0.00465 1.87997 A32 2.02778 -0.00022 0.00000 -0.00407 -0.00410 2.02368 A33 1.90394 0.00020 0.00000 -0.00008 -0.00017 1.90377 A34 2.35146 0.00003 0.00000 0.00420 0.00417 2.35563 A35 2.02572 -0.00029 0.00000 -0.00032 -0.00026 2.02546 A36 1.90272 0.00028 0.00000 0.00149 0.00132 1.90404 A37 2.35473 0.00001 0.00000 -0.00113 -0.00107 2.35367 A38 1.74465 -0.00045 0.00000 0.00852 0.00882 1.75347 A39 1.56234 0.00010 0.00000 -0.00084 -0.00073 1.56161 A40 1.89370 0.00011 0.00000 -0.02852 -0.02878 1.86492 A41 2.09889 -0.00011 0.00000 -0.00491 -0.00497 2.09392 A42 1.86373 0.00035 0.00000 0.00598 0.00567 1.86940 A43 2.19334 -0.00015 0.00000 0.00990 0.01004 2.20338 A44 1.74644 -0.00060 0.00000 -0.03601 -0.03575 1.71069 A45 1.85398 0.00058 0.00000 0.03594 0.03570 1.88968 A46 1.55586 -0.00002 0.00000 0.02118 0.02162 1.57747 A47 1.86942 0.00008 0.00000 -0.00222 -0.00214 1.86728 A48 2.10202 0.00015 0.00000 0.00773 0.00776 2.10978 A49 2.20728 -0.00023 0.00000 -0.01761 -0.01807 2.18921 D1 -2.88828 0.00000 0.00000 -0.07995 -0.07933 -2.96761 D2 0.67079 -0.00019 0.00000 -0.11143 -0.11126 0.55953 D3 -1.07468 -0.00001 0.00000 -0.08939 -0.08859 -1.16327 D4 -0.71933 -0.00012 0.00000 -0.08880 -0.08883 -0.80815 D5 2.83974 -0.00032 0.00000 -0.12029 -0.12077 2.71898 D6 1.09427 -0.00013 0.00000 -0.09825 -0.09809 0.99618 D7 1.30008 -0.00014 0.00000 -0.09747 -0.09705 1.20304 D8 -1.42403 -0.00033 0.00000 -0.12895 -0.12898 -1.55301 D9 3.11368 -0.00015 0.00000 -0.10691 -0.10631 3.00737 D10 -0.12991 0.00031 0.00000 0.14944 0.14944 0.01953 D11 2.03123 0.00009 0.00000 0.15007 0.14963 2.18086 D12 -2.23429 0.00036 0.00000 0.17053 0.17061 -2.06368 D13 -2.30195 0.00042 0.00000 0.15953 0.15999 -2.14197 D14 -0.14081 0.00020 0.00000 0.16016 0.16017 0.01936 D15 1.87685 0.00047 0.00000 0.18062 0.18115 2.05800 D16 1.94232 0.00044 0.00000 0.17380 0.17374 2.11605 D17 -2.17972 0.00023 0.00000 0.17443 0.17392 -2.00581 D18 -0.16206 0.00049 0.00000 0.19489 0.19490 0.03283 D19 -0.62176 0.00015 0.00000 0.03447 0.03524 -0.58652 D20 2.69437 0.00010 0.00000 0.01558 0.01614 2.71052 D21 2.95826 -0.00010 0.00000 -0.00277 -0.00218 2.95608 D22 -0.00879 -0.00015 0.00000 -0.02167 -0.02127 -0.03006 D23 1.20541 -0.00026 0.00000 -0.00665 -0.00667 1.19874 D24 -1.76164 -0.00031 0.00000 -0.02555 -0.02576 -1.78740 D25 -0.85925 0.00003 0.00000 0.01879 0.01842 -0.84083 D26 -2.96538 0.00016 0.00000 0.02317 0.02279 -2.94259 D27 1.08833 0.00026 0.00000 0.01988 0.01908 1.10741 D28 1.20599 -0.00012 0.00000 0.01267 0.01277 1.21876 D29 -0.90014 0.00002 0.00000 0.01705 0.01714 -0.88300 D30 -3.12962 0.00011 0.00000 0.01376 0.01343 -3.11619 D31 -2.95503 -0.00036 0.00000 -0.00150 -0.00140 -2.95643 D32 1.22202 -0.00023 0.00000 0.00288 0.00297 1.22500 D33 -1.00746 -0.00013 0.00000 -0.00041 -0.00074 -1.00819 D34 3.02637 -0.00020 0.00000 -0.07373 -0.07456 2.95180 D35 0.86897 -0.00019 0.00000 -0.08103 -0.08121 0.78776 D36 -1.13880 -0.00023 0.00000 -0.08902 -0.08973 -1.22853 D37 -0.46929 -0.00016 0.00000 -0.12617 -0.12619 -0.59548 D38 -2.62669 -0.00016 0.00000 -0.13347 -0.13283 -2.75952 D39 1.64873 -0.00020 0.00000 -0.14146 -0.14135 1.50738 D40 1.22994 -0.00035 0.00000 -0.09543 -0.09605 1.13389 D41 -0.92746 -0.00035 0.00000 -0.10273 -0.10269 -1.03015 D42 -2.93523 -0.00039 0.00000 -0.11073 -0.11121 -3.04645 D43 -2.74334 -0.00005 0.00000 0.04914 0.04877 -2.69457 D44 0.56886 0.00009 0.00000 0.05204 0.05121 0.62007 D45 0.02965 -0.00007 0.00000 -0.01146 -0.01197 0.01768 D46 -2.94134 0.00007 0.00000 -0.00855 -0.00952 -2.95087 D47 1.77908 0.00029 0.00000 0.00001 0.00051 1.77959 D48 -1.19191 0.00042 0.00000 0.00292 0.00295 -1.18895 D49 0.88873 0.00009 0.00000 0.01266 0.01300 0.90173 D50 -1.05339 0.00006 0.00000 0.01788 0.01906 -1.03433 D51 2.99693 0.00019 0.00000 0.02154 0.02160 3.01853 D52 -1.16782 0.00021 0.00000 0.01399 0.01372 -1.15410 D53 -3.10993 0.00018 0.00000 0.01921 0.01977 -3.09016 D54 0.94039 0.00031 0.00000 0.02287 0.02231 0.96270 D55 3.00742 0.00005 0.00000 -0.00514 -0.00539 3.00203 D56 1.06530 0.00002 0.00000 0.00008 0.00067 1.06597 D57 -1.16756 0.00015 0.00000 0.00374 0.00321 -1.16435 D58 -0.00731 -0.00019 0.00000 -0.01217 -0.01228 -0.01959 D59 2.96170 -0.00025 0.00000 0.00178 0.00232 2.96402 D60 -2.97971 0.00001 0.00000 -0.00668 -0.00716 -2.98687 D61 -0.01070 -0.00004 0.00000 0.00727 0.00744 -0.00325 D62 3.14039 0.00011 0.00000 0.03892 0.03865 -3.10414 D63 0.00148 0.00009 0.00000 0.02291 0.02279 0.02426 D64 3.12216 -0.00012 0.00000 0.00256 0.00256 3.12472 D65 -0.01590 -0.00005 0.00000 -0.00587 -0.00589 -0.02178 D66 1.98493 -0.00001 0.00000 -0.05741 -0.05772 1.92721 D67 -2.63482 -0.00020 0.00000 -0.05441 -0.05447 -2.68928 D68 0.01406 -0.00007 0.00000 -0.03159 -0.03163 -0.01756 D69 -1.15328 -0.00005 0.00000 -0.07762 -0.07786 -1.23115 D70 0.51016 -0.00023 0.00000 -0.07461 -0.07461 0.43555 D71 -3.12415 -0.00010 0.00000 -0.05180 -0.05177 3.10727 D72 -1.90523 -0.00040 0.00000 -0.03827 -0.03811 -1.94334 D73 0.02481 0.00002 0.00000 -0.01402 -0.01396 0.01085 D74 2.72037 -0.00004 0.00000 -0.04329 -0.04352 2.67685 D75 1.24085 -0.00030 0.00000 -0.04897 -0.04881 1.19204 D76 -3.11230 0.00011 0.00000 -0.02472 -0.02466 -3.13696 D77 -0.41674 0.00005 0.00000 -0.05399 -0.05422 -0.47096 D78 -0.03494 -0.00005 0.00000 0.00009 0.00000 -0.03494 D79 -1.88954 0.00035 0.00000 0.02664 0.02657 -1.86296 D80 1.73286 0.00028 0.00000 0.04941 0.04901 1.78187 D81 1.83159 -0.00037 0.00000 0.00049 0.00041 1.83200 D82 -0.02301 0.00004 0.00000 0.02704 0.02698 0.00398 D83 -2.68379 -0.00003 0.00000 0.04981 0.04942 -2.63437 D84 -1.83699 -0.00020 0.00000 0.01942 0.01952 -1.81747 D85 2.59160 0.00020 0.00000 0.04596 0.04609 2.63769 D86 -0.06919 0.00014 0.00000 0.06874 0.06853 -0.00066 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.244216 0.001800 NO RMS Displacement 0.053153 0.001200 NO Predicted change in Energy=-1.055003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577929 -0.928912 0.186766 2 6 0 -0.132458 -0.986140 0.526829 3 6 0 -1.097175 1.539465 0.383258 4 6 0 -2.123086 0.490400 0.120779 5 1 0 -1.770179 -1.460692 -0.785014 6 1 0 -2.138417 -1.507594 0.973420 7 1 0 -2.609992 0.672760 -0.876959 8 1 0 -2.926450 0.611878 0.900449 9 1 0 -1.410492 2.572446 0.161018 10 1 0 0.349334 -1.971431 0.420706 11 6 0 -0.071354 1.277002 1.299101 12 1 0 0.427191 2.104136 1.824499 13 6 0 0.432253 -0.018898 1.363366 14 1 0 1.342094 -0.253372 1.936766 15 8 0 -0.969325 0.031688 -2.951797 16 6 0 -0.047129 -0.825108 -2.318133 17 8 0 -0.008395 -1.970864 -2.736221 18 6 0 -0.835021 1.308129 -2.373879 19 8 0 -1.557510 2.180554 -2.827653 20 6 0 0.682078 -0.063756 -1.268520 21 1 0 1.683426 -0.377169 -0.963065 22 6 0 0.200198 1.252162 -1.303761 23 1 0 0.769768 2.143382 -1.026811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486037 0.000000 3 C 2.522422 2.707392 0.000000 4 C 1.521839 2.511503 1.490613 0.000000 5 H 1.124324 2.151339 3.289184 2.179854 0.000000 6 H 1.125986 2.120195 3.273689 2.172374 1.797189 7 H 2.182204 3.295564 2.151264 1.125084 2.294636 8 H 2.168383 3.240315 2.115218 1.126070 2.910892 9 H 3.505453 3.798779 1.102093 2.200983 4.158190 10 H 2.203615 1.101900 3.797391 3.501918 2.491375 11 C 2.893633 2.392060 1.399987 2.493350 3.837252 12 H 3.987738 3.398082 2.172491 3.465648 4.934165 13 C 2.500669 1.397945 2.393377 2.886722 3.397795 14 H 3.470647 2.167759 3.402599 3.982271 4.307198 15 O 3.338222 3.719833 3.662285 3.313956 2.750184 16 C 2.937455 2.850793 3.740497 3.462435 2.392346 17 O 3.477493 3.410655 4.820685 4.323447 2.677941 18 C 3.480397 3.764488 2.779217 2.924229 3.326467 19 O 4.330809 4.828175 3.306487 3.445250 4.180463 20 C 2.823824 2.176588 2.909369 3.179023 2.863349 21 H 3.501852 2.426533 3.635631 4.051781 3.623963 22 C 3.184413 2.910621 2.147499 2.829707 3.392795 23 H 4.052584 3.608562 2.416296 3.523907 4.415783 6 7 8 9 10 6 H 0.000000 7 H 2.898315 0.000000 8 H 2.262406 1.806386 0.000000 9 H 4.223339 2.474874 2.586255 0.000000 10 H 2.590278 4.175319 4.199333 4.879676 0.000000 11 C 3.483215 3.397797 2.958528 2.183277 3.391293 12 H 4.511238 4.309430 3.785182 2.522609 4.311258 13 C 2.996100 3.840924 3.448630 3.399472 2.169762 14 H 3.822966 4.939003 4.476950 4.326113 2.497146 15 O 4.375328 2.721712 4.359674 4.042239 4.138251 16 C 3.958989 3.299827 4.551339 4.421349 2.995410 17 O 4.302680 4.148965 5.330194 5.567902 3.177131 18 C 4.564159 2.407277 3.947159 2.890565 4.468547 19 O 5.328043 2.680740 4.270068 3.017838 5.605967 20 C 3.881514 3.396101 4.264080 3.656773 2.569713 21 H 4.431063 4.420769 5.069699 4.419968 2.497257 22 C 4.274450 2.900867 3.878715 2.546183 3.658904 23 H 5.078197 3.688897 4.440930 2.519636 4.382209 11 12 13 14 15 11 C 0.000000 12 H 1.099427 0.000000 13 C 1.391800 2.172543 0.000000 14 H 2.178645 2.531303 1.100717 0.000000 15 O 4.519656 5.390575 4.537358 5.414976 0.000000 16 C 4.183759 5.095769 3.799108 4.512316 1.409281 17 O 5.180388 6.131519 4.561903 5.158528 2.231608 18 C 3.751658 4.455691 4.163410 5.075409 1.407597 19 O 4.478299 5.058398 5.134334 6.085342 2.231366 20 C 2.992986 3.785695 2.644097 3.278022 2.360014 21 H 3.306498 3.937704 2.665722 2.922473 3.340555 22 C 2.617106 3.250138 2.963614 3.751209 2.360797 23 H 2.620681 2.872084 3.240728 3.854189 3.345036 16 17 18 19 20 16 C 0.000000 17 O 1.220268 0.000000 18 C 2.274771 3.400941 0.000000 19 O 3.402185 4.431973 1.220256 0.000000 20 C 1.487646 2.503590 2.324968 3.533211 0.000000 21 H 2.243141 2.923390 3.342634 4.530154 1.092807 22 C 2.324903 3.533179 1.489954 2.504734 1.401817 23 H 3.338678 4.522681 2.255568 2.942896 2.222065 21 22 23 21 H 0.000000 22 C 2.229520 0.000000 23 H 2.681792 1.093336 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 0.956677 -0.791232 1.430782 2 6 0 1.380680 -1.362135 0.125946 3 6 0 1.344758 1.344939 0.146734 4 6 0 0.950939 0.730515 1.446471 5 1 0 -0.058051 -1.182964 1.715352 6 1 0 1.667414 -1.169715 2.217832 7 1 0 -0.060716 1.111264 1.758558 8 1 0 1.685915 1.092615 2.218953 9 1 0 1.172223 2.430447 0.066039 10 1 0 1.239723 -2.448394 0.006136 11 6 0 2.302790 0.704747 -0.648434 12 1 0 2.911314 1.284422 -1.357248 13 6 0 2.312390 -0.686883 -0.667908 14 1 0 2.924073 -1.246612 -1.391872 15 8 0 -2.068220 0.023258 0.277381 16 6 0 -1.436791 -1.126008 -0.238913 17 8 0 -1.926332 -2.195578 0.085779 18 6 0 -1.400218 1.148468 -0.241276 19 8 0 -1.839151 2.235523 0.097360 20 6 0 -0.296311 -0.709492 -1.098511 21 1 0 0.048958 -1.364189 -1.902495 22 6 0 -0.274345 0.692143 -1.103912 23 1 0 0.095348 1.317136 -1.921282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232272 0.8849901 0.6784955 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0864909830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.012396 0.002829 0.024297 Ang= 3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500936321465E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 -0.001666977 0.000625969 -0.000456592 2 6 0.004107183 0.000940332 -0.000774301 3 6 0.002050613 -0.002451914 0.001367821 4 6 -0.000816731 0.000516129 -0.000257325 5 1 -0.000213212 -0.000113649 0.000017258 6 1 0.000104156 0.000293612 0.000401753 7 1 -0.000350289 -0.000690836 0.000881953 8 1 -0.000484306 -0.000002671 -0.000464755 9 1 0.000915931 0.000417366 0.000589830 10 1 0.000058220 -0.000366947 -0.000312367 11 6 -0.001719752 0.004102283 -0.001750290 12 1 0.000448254 -0.000360811 0.000296212 13 6 -0.000798028 -0.004945253 -0.000115875 14 1 -0.000734987 0.001611475 0.000032970 15 8 -0.000051102 -0.000290386 -0.000399179 16 6 0.000900374 -0.001300955 -0.000972456 17 8 -0.000094669 -0.001048473 0.000317173 18 6 0.000082857 0.001860152 -0.000168097 19 8 -0.000336913 0.001192239 -0.000331229 20 6 0.003534528 -0.011339164 0.002737399 21 1 0.000169929 0.000169204 0.000184605 22 6 -0.004686326 0.010534385 0.000133819 23 1 -0.000418752 0.000647913 -0.000958327 ------------------------------------------------------------------- Cartesian Forces: Max 0.011339164 RMS 0.002356732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010296154 RMS 0.001076239 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 15 16 17 22 23 29 31 32 33 34 36 38 39 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 --- -0.07352 0.00128 0.00414 0.00753 0.00828 Eigenvalues --- 0.01170 0.01238 0.01585 0.01944 0.02446 Eigenvalues --- 0.02727 0.02881 0.03142 0.03356 0.03551 Eigenvalues --- 0.03669 0.03728 0.03812 0.04095 0.04317 Eigenvalues --- 0.04452 0.04586 0.04968 0.05312 0.06026 Eigenvalues --- 0.06487 0.06886 0.07140 0.07366 0.08874 Eigenvalues --- 0.09422 0.09887 0.10153 0.10998 0.11561 Eigenvalues --- 0.13781 0.14517 0.15256 0.16858 0.23758 Eigenvalues --- 0.26325 0.28997 0.29800 0.31103 0.31494 Eigenvalues --- 0.31860 0.32131 0.32256 0.32294 0.32362 Eigenvalues --- 0.32957 0.34462 0.36266 0.37329 0.38409 Eigenvalues --- 0.40571 0.40925 0.42015 0.44497 0.50456 Eigenvalues --- 0.56147 1.10387 1.11615 Eigenvectors required to have negative eigenvalues: R11 R7 D70 D85 D67 1 0.54968 0.53624 -0.15025 0.14997 -0.14500 D20 D43 R15 D83 D44 1 0.14053 -0.14050 0.13748 -0.13725 -0.12631 RFO step: Lambda0=4.075811860D-05 Lambda=-7.85173603D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02718320 RMS(Int)= 0.00032058 Iteration 2 RMS(Cart)= 0.00040442 RMS(Int)= 0.00012183 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80820 0.00202 0.00000 0.01008 0.01012 2.81832 R2 2.87586 0.00042 0.00000 0.00056 0.00071 2.87657 R3 2.12467 0.00008 0.00000 -0.00002 -0.00002 2.12464 R4 2.12780 0.00008 0.00000 -0.00023 -0.00023 2.12757 R5 2.08229 0.00038 0.00000 0.00062 0.00062 2.08291 R6 2.64173 -0.00107 0.00000 -0.00761 -0.00768 2.63405 R7 4.11316 -0.00163 0.00000 -0.00459 -0.00458 4.10858 R8 2.81685 0.00130 0.00000 -0.00343 -0.00335 2.81350 R9 2.08265 0.00001 0.00000 0.00002 0.00002 2.08268 R10 2.64559 -0.00183 0.00000 -0.00589 -0.00597 2.63962 R11 4.05818 -0.00010 0.00000 0.02456 0.02456 4.08274 R12 2.12610 -0.00074 0.00000 -0.00188 -0.00188 2.12422 R13 2.12796 0.00002 0.00000 0.00012 0.00012 2.12809 R14 2.07762 0.00007 0.00000 -0.00001 -0.00001 2.07760 R15 2.63012 0.00282 0.00000 0.01162 0.01145 2.64157 R16 2.08005 -0.00093 0.00000 -0.00331 -0.00331 2.07674 R17 2.66316 0.00240 0.00000 0.00152 0.00155 2.66470 R18 2.65997 0.00263 0.00000 0.00491 0.00493 2.66490 R19 2.30597 0.00087 0.00000 0.00061 0.00061 2.30659 R20 2.81124 0.00060 0.00000 -0.00042 -0.00041 2.81083 R21 2.30595 0.00118 0.00000 0.00076 0.00076 2.30671 R22 2.81560 -0.00004 0.00000 -0.00314 -0.00316 2.81244 R23 2.06511 0.00016 0.00000 -0.00096 -0.00096 2.06414 R24 2.64905 0.01030 0.00000 0.02150 0.02148 2.67053 R25 2.06611 0.00007 0.00000 -0.00114 -0.00114 2.06496 A1 1.97608 0.00060 0.00000 0.00572 0.00560 1.98168 A2 1.92399 -0.00003 0.00000 -0.00307 -0.00301 1.92099 A3 1.88023 -0.00030 0.00000 -0.00573 -0.00571 1.87452 A4 1.92025 -0.00009 0.00000 -0.00209 -0.00212 1.91812 A5 1.90846 -0.00039 0.00000 -0.00162 -0.00149 1.90697 A6 1.85007 0.00018 0.00000 0.00682 0.00679 1.85686 A7 2.02383 0.00043 0.00000 -0.00136 -0.00131 2.02253 A8 2.09812 -0.00130 0.00000 -0.01006 -0.01000 2.08812 A9 1.73041 0.00082 0.00000 0.00842 0.00823 1.73864 A10 2.09404 0.00073 0.00000 0.01016 0.01006 2.10410 A11 1.70708 -0.00059 0.00000 -0.00045 -0.00025 1.70683 A12 1.62003 0.00012 0.00000 -0.00437 -0.00442 1.61560 A13 2.01360 0.00033 0.00000 0.00959 0.00962 2.02322 A14 2.08008 -0.00019 0.00000 0.00711 0.00715 2.08724 A15 1.75515 0.00102 0.00000 -0.00711 -0.00742 1.74773 A16 2.11291 -0.00029 0.00000 -0.01456 -0.01464 2.09827 A17 1.70998 -0.00073 0.00000 -0.00729 -0.00704 1.70294 A18 1.61697 0.00006 0.00000 0.00814 0.00820 1.62517 A19 1.98470 -0.00008 0.00000 -0.00372 -0.00380 1.98090 A20 1.92266 -0.00029 0.00000 -0.00400 -0.00400 1.91866 A21 1.90303 -0.00001 0.00000 0.00360 0.00367 1.90669 A22 1.91765 0.00065 0.00000 0.00768 0.00768 1.92533 A23 1.86834 0.00007 0.00000 0.00412 0.00416 1.87250 A24 1.86270 -0.00035 0.00000 -0.00780 -0.00783 1.85487 A25 2.09884 0.00066 0.00000 0.00992 0.00996 2.10880 A26 2.05997 0.00010 0.00000 -0.00207 -0.00215 2.05782 A27 2.11104 -0.00068 0.00000 -0.00632 -0.00635 2.10470 A28 2.06057 0.00061 0.00000 0.00359 0.00351 2.06409 A29 2.09237 0.00120 0.00000 0.01436 0.01434 2.10671 A30 2.11939 -0.00180 0.00000 -0.01964 -0.01962 2.09977 A31 1.87997 0.00254 0.00000 0.00501 0.00502 1.88499 A32 2.02368 0.00080 0.00000 0.00359 0.00360 2.02728 A33 1.90377 -0.00076 0.00000 -0.00127 -0.00128 1.90249 A34 2.35563 -0.00004 0.00000 -0.00226 -0.00226 2.35337 A35 2.02546 0.00095 0.00000 0.00153 0.00155 2.02702 A36 1.90404 -0.00088 0.00000 -0.00082 -0.00086 1.90318 A37 2.35367 -0.00007 0.00000 -0.00071 -0.00069 2.35298 A38 1.75347 0.00097 0.00000 -0.02159 -0.02131 1.73216 A39 1.56161 -0.00023 0.00000 0.00087 0.00105 1.56266 A40 1.86492 -0.00037 0.00000 0.01199 0.01153 1.87645 A41 2.09392 0.00029 0.00000 0.00765 0.00757 2.10149 A42 1.86940 -0.00073 0.00000 -0.00126 -0.00128 1.86812 A43 2.20338 0.00033 0.00000 -0.00256 -0.00246 2.20093 A44 1.71069 0.00131 0.00000 0.02892 0.02914 1.73983 A45 1.88968 -0.00135 0.00000 -0.01576 -0.01619 1.87350 A46 1.57747 0.00033 0.00000 -0.00408 -0.00384 1.57363 A47 1.86728 -0.00017 0.00000 -0.00150 -0.00146 1.86582 A48 2.10978 -0.00046 0.00000 -0.00715 -0.00723 2.10255 A49 2.18921 0.00048 0.00000 0.00493 0.00498 2.19419 D1 -2.96761 -0.00026 0.00000 0.00241 0.00251 -2.96509 D2 0.55953 -0.00006 0.00000 0.00350 0.00352 0.56305 D3 -1.16327 -0.00038 0.00000 0.00604 0.00629 -1.15698 D4 -0.80815 0.00003 0.00000 0.00151 0.00152 -0.80664 D5 2.71898 0.00024 0.00000 0.00260 0.00252 2.72150 D6 0.99618 -0.00008 0.00000 0.00515 0.00530 1.00147 D7 1.20304 0.00006 0.00000 0.00480 0.00483 1.20787 D8 -1.55301 0.00027 0.00000 0.00590 0.00584 -1.54718 D9 3.00737 -0.00005 0.00000 0.00844 0.00861 3.01598 D10 0.01953 -0.00002 0.00000 -0.00109 -0.00106 0.01848 D11 2.18086 0.00054 0.00000 0.00319 0.00316 2.18402 D12 -2.06368 -0.00006 0.00000 -0.00643 -0.00644 -2.07012 D13 -2.14197 -0.00035 0.00000 0.00036 0.00043 -2.14154 D14 0.01936 0.00022 0.00000 0.00464 0.00465 0.02401 D15 2.05800 -0.00038 0.00000 -0.00498 -0.00495 2.05305 D16 2.11605 -0.00029 0.00000 -0.00575 -0.00570 2.11036 D17 -2.00581 0.00028 0.00000 -0.00147 -0.00148 -2.00728 D18 0.03283 -0.00032 0.00000 -0.01108 -0.01108 0.02176 D19 -0.58652 -0.00025 0.00000 -0.01491 -0.01497 -0.60150 D20 2.71052 -0.00014 0.00000 -0.00104 -0.00087 2.70964 D21 2.95608 0.00006 0.00000 -0.01101 -0.01114 2.94494 D22 -0.03006 0.00016 0.00000 0.00286 0.00296 -0.02711 D23 1.19874 0.00056 0.00000 -0.00949 -0.00977 1.18897 D24 -1.78740 0.00066 0.00000 0.00438 0.00433 -1.78307 D25 -0.84083 -0.00028 0.00000 -0.04192 -0.04194 -0.88277 D26 -2.94259 -0.00062 0.00000 -0.04781 -0.04789 -2.99048 D27 1.10741 -0.00081 0.00000 -0.04809 -0.04832 1.05909 D28 1.21876 0.00022 0.00000 -0.04142 -0.04137 1.17739 D29 -0.88300 -0.00012 0.00000 -0.04731 -0.04732 -0.93032 D30 -3.11619 -0.00031 0.00000 -0.04759 -0.04775 3.11925 D31 -2.95643 0.00090 0.00000 -0.03196 -0.03199 -2.98842 D32 1.22500 0.00056 0.00000 -0.03785 -0.03794 1.18706 D33 -1.00819 0.00037 0.00000 -0.03813 -0.03836 -1.04656 D34 2.95180 0.00021 0.00000 0.00243 0.00234 2.95414 D35 0.78776 0.00015 0.00000 0.00447 0.00446 0.79222 D36 -1.22853 0.00020 0.00000 0.00749 0.00746 -1.22107 D37 -0.59548 -0.00023 0.00000 0.00429 0.00428 -0.59119 D38 -2.75952 -0.00028 0.00000 0.00633 0.00641 -2.75311 D39 1.50738 -0.00024 0.00000 0.00936 0.00941 1.51678 D40 1.13389 0.00040 0.00000 0.01163 0.01149 1.14537 D41 -1.03015 0.00034 0.00000 0.01367 0.01361 -1.01654 D42 -3.04645 0.00038 0.00000 0.01669 0.01661 -3.02983 D43 -2.69457 0.00049 0.00000 -0.00668 -0.00665 -2.70122 D44 0.62007 0.00004 0.00000 -0.01582 -0.01574 0.60432 D45 0.01768 0.00018 0.00000 0.00141 0.00143 0.01911 D46 -2.95087 -0.00028 0.00000 -0.00774 -0.00766 -2.95853 D47 1.77959 -0.00069 0.00000 -0.00450 -0.00421 1.77538 D48 -1.18895 -0.00115 0.00000 -0.01365 -0.01331 -1.20226 D49 0.90173 -0.00006 0.00000 -0.04303 -0.04303 0.85870 D50 -1.03433 -0.00004 0.00000 -0.04881 -0.04852 -1.08285 D51 3.01853 -0.00035 0.00000 -0.04827 -0.04820 2.97034 D52 -1.15410 -0.00046 0.00000 -0.04919 -0.04928 -1.20338 D53 -3.09016 -0.00044 0.00000 -0.05497 -0.05477 3.13826 D54 0.96270 -0.00075 0.00000 -0.05443 -0.05444 0.90826 D55 3.00203 -0.00008 0.00000 -0.03488 -0.03492 2.96711 D56 1.06597 -0.00006 0.00000 -0.04066 -0.04040 1.02556 D57 -1.16435 -0.00036 0.00000 -0.04012 -0.04008 -1.20443 D58 -0.01959 0.00050 0.00000 0.02503 0.02506 0.00547 D59 2.96402 0.00068 0.00000 0.01415 0.01419 2.97821 D60 -2.98687 -0.00010 0.00000 0.01412 0.01429 -2.97257 D61 -0.00325 0.00008 0.00000 0.00325 0.00342 0.00017 D62 -3.10414 -0.00022 0.00000 -0.00979 -0.00995 -3.11409 D63 0.02426 -0.00017 0.00000 -0.00580 -0.00590 0.01836 D64 3.12472 0.00018 0.00000 0.00691 0.00708 3.13179 D65 -0.02178 0.00011 0.00000 0.00761 0.00773 -0.01406 D66 1.92721 -0.00004 0.00000 0.00574 0.00547 1.93268 D67 -2.68928 0.00035 0.00000 -0.00428 -0.00435 -2.69364 D68 -0.01756 0.00021 0.00000 0.00173 0.00179 -0.01578 D69 -1.23115 0.00003 0.00000 0.01088 0.01066 -1.22048 D70 0.43555 0.00042 0.00000 0.00085 0.00084 0.43639 D71 3.10727 0.00028 0.00000 0.00687 0.00698 3.11425 D72 -1.94334 0.00097 0.00000 -0.00037 -0.00009 -1.94342 D73 0.01085 -0.00002 0.00000 -0.00665 -0.00669 0.00415 D74 2.67685 -0.00013 0.00000 -0.01189 -0.01180 2.66505 D75 1.19204 0.00089 0.00000 0.00053 0.00074 1.19278 D76 -3.13696 -0.00011 0.00000 -0.00576 -0.00586 3.14036 D77 -0.47096 -0.00021 0.00000 -0.01099 -0.01097 -0.48193 D78 -0.03494 0.00012 0.00000 0.04835 0.04829 0.01335 D79 -1.86296 -0.00074 0.00000 0.02272 0.02266 -1.84031 D80 1.78187 -0.00029 0.00000 0.03260 0.03252 1.81439 D81 1.83200 0.00076 0.00000 0.02853 0.02854 1.86054 D82 0.00398 -0.00010 0.00000 0.00290 0.00291 0.00688 D83 -2.63437 0.00035 0.00000 0.01279 0.01277 -2.62161 D84 -1.81747 0.00057 0.00000 0.03862 0.03865 -1.77882 D85 2.63769 -0.00030 0.00000 0.01300 0.01302 2.65071 D86 -0.00066 0.00016 0.00000 0.02288 0.02288 0.02222 Item Value Threshold Converged? Maximum Force 0.010296 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.100545 0.001800 NO RMS Displacement 0.027182 0.001200 NO Predicted change in Energy=-3.926479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590045 -0.915722 0.178690 2 6 0 -0.138159 -0.994562 0.510439 3 6 0 -1.090924 1.542005 0.405463 4 6 0 -2.127035 0.507922 0.133806 5 1 0 -1.790639 -1.431439 -0.800021 6 1 0 -2.147165 -1.498198 0.964759 7 1 0 -2.619912 0.700464 -0.857946 8 1 0 -2.930567 0.626322 0.913870 9 1 0 -1.386392 2.584545 0.204357 10 1 0 0.331046 -1.984001 0.384867 11 6 0 -0.058956 1.264747 1.305075 12 1 0 0.458660 2.076363 1.836186 13 6 0 0.427607 -0.044583 1.359173 14 1 0 1.334690 -0.275797 1.934904 15 8 0 -0.947134 -0.001484 -2.959274 16 6 0 -0.015818 -0.835541 -2.307060 17 8 0 0.044811 -1.988091 -2.704299 18 6 0 -0.848491 1.286993 -2.394675 19 8 0 -1.589294 2.137114 -2.862122 20 6 0 0.691385 -0.047736 -1.262233 21 1 0 1.693349 -0.335701 -0.936260 22 6 0 0.180622 1.268663 -1.319700 23 1 0 0.729792 2.177784 -1.062851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491391 0.000000 3 C 2.518128 2.711632 0.000000 4 C 1.522214 2.520900 1.488842 0.000000 5 H 1.124312 2.153801 3.283924 2.178604 0.000000 6 H 1.125862 2.120416 3.266694 2.171498 1.801670 7 H 2.178830 3.302225 2.154576 1.124088 2.288244 8 H 2.171495 3.253853 2.116893 1.126135 2.910539 9 H 3.506281 3.802864 1.102105 2.205877 4.159365 10 H 2.207786 1.102230 3.801991 3.509255 2.492153 11 C 2.892650 2.396288 1.396829 2.494314 3.834002 12 H 3.987112 3.397702 2.175711 3.470436 4.930883 13 C 2.494663 1.393879 2.394318 2.886690 3.392064 14 H 3.471003 2.171406 3.395172 3.980164 4.310800 15 O 3.331064 3.698588 3.704658 3.349449 2.723719 16 C 2.943395 2.824634 3.763823 3.495706 2.403383 17 O 3.483441 3.369736 4.839638 4.359110 2.702779 18 C 3.467573 3.761616 2.822159 2.938511 3.289443 19 O 4.308869 4.825698 3.358518 3.452394 4.126424 20 C 2.834534 2.174164 2.912922 3.193928 2.879013 21 H 3.515710 2.425172 3.616377 4.056116 3.654774 22 C 3.186216 2.928005 2.160494 2.831375 3.383265 23 H 4.061139 3.645869 2.423875 3.518791 4.410005 6 7 8 9 10 6 H 0.000000 7 H 2.894798 0.000000 8 H 2.264927 1.800371 0.000000 9 H 4.222058 2.489944 2.592782 0.000000 10 H 2.591102 4.178408 4.210908 4.884034 0.000000 11 C 3.479985 3.399349 2.967621 2.171528 3.399007 12 H 4.508570 4.316139 3.800019 2.515022 4.313835 13 C 2.982953 3.841626 3.453366 3.396543 2.172542 14 H 3.815594 4.938823 4.477582 4.310526 2.515527 15 O 4.367867 2.776058 4.396520 4.109629 4.092358 16 C 3.960625 3.352693 4.583361 4.458999 2.947159 17 O 4.301946 4.211662 5.364623 5.605143 3.102401 18 C 4.552981 2.417330 3.964592 2.954309 4.451579 19 O 5.307705 2.672613 4.282478 3.105585 5.586970 20 C 3.888535 3.418764 4.278822 3.660184 2.567470 21 H 4.440138 4.436665 5.072383 4.394730 2.513591 22 C 4.277015 2.894660 3.883417 2.551436 3.675322 23 H 5.089295 3.666740 4.439897 2.499901 4.424402 11 12 13 14 15 11 C 0.000000 12 H 1.099421 0.000000 13 C 1.397861 2.174148 0.000000 14 H 2.170763 2.511938 1.098966 0.000000 15 O 4.536173 5.412037 4.532190 5.406934 0.000000 16 C 4.178587 5.086336 3.776706 4.486808 1.410100 17 O 5.163991 6.107951 4.520571 5.110572 2.235078 18 C 3.783121 4.497993 4.182451 5.094491 1.410204 19 O 4.524212 5.125613 5.162076 6.114187 2.235042 20 C 2.979378 3.763796 2.634646 3.269180 2.359413 21 H 3.264290 3.876722 2.637398 2.894099 3.343117 22 C 2.635689 3.269450 2.993656 3.782813 2.360785 23 H 2.657599 2.913455 3.300974 3.920777 3.340315 16 17 18 19 20 16 C 0.000000 17 O 1.220593 0.000000 18 C 2.281704 3.408817 0.000000 19 O 3.408900 4.439880 1.220657 0.000000 20 C 1.487426 2.502517 2.331340 3.540440 0.000000 21 H 2.247262 2.928145 3.349785 4.538668 1.092297 22 C 2.332626 3.541469 1.488281 2.503173 1.413184 23 H 3.344266 4.529687 2.249053 2.935505 2.234763 21 22 23 21 H 0.000000 22 C 2.238159 0.000000 23 H 2.694823 1.092731 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 0.950594 -0.740603 1.450429 2 6 0 1.358727 -1.362653 0.157863 3 6 0 1.375679 1.348509 0.110324 4 6 0 0.973956 0.781251 1.426943 5 1 0 -0.071443 -1.103124 1.747239 6 1 0 1.661104 -1.110791 2.241441 7 1 0 -0.028648 1.184693 1.736124 8 1 0 1.713024 1.152978 2.190997 9 1 0 1.230836 2.434313 -0.010865 10 1 0 1.191861 -2.448850 0.072749 11 6 0 2.311529 0.671985 -0.675571 12 1 0 2.926495 1.212150 -1.409577 13 6 0 2.302391 -0.725538 -0.646178 14 1 0 2.911715 -1.299224 -1.358452 15 8 0 -2.074313 0.008608 0.273737 16 6 0 -1.429281 -1.137239 -0.235528 17 8 0 -1.901449 -2.212717 0.096513 18 6 0 -1.416900 1.144421 -0.242416 19 8 0 -1.865883 2.227020 0.098753 20 6 0 -0.293474 -0.711347 -1.096339 21 1 0 0.068604 -1.361782 -1.895680 22 6 0 -0.288586 0.701794 -1.106111 23 1 0 0.061808 1.332856 -1.926504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192143 0.8823539 0.6759778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6138054227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007525 -0.001057 -0.000505 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503752442519E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 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 0.001066498 -0.000178109 -0.000190498 2 6 -0.001599791 0.000649765 -0.001594500 3 6 0.002072560 0.000732289 0.000502643 4 6 -0.000291553 -0.000726216 -0.000088556 5 1 -0.000249966 -0.000200547 0.000297876 6 1 0.000026184 0.000084661 -0.000008002 7 1 0.000001718 0.000099272 0.000018687 8 1 -0.000023297 -0.000138985 0.000044990 9 1 -0.000175005 0.000145381 -0.000240998 10 1 -0.000037907 0.000117482 -0.000031633 11 6 -0.000656041 -0.002494671 -0.000734629 12 1 -0.000009256 -0.000260261 -0.000145032 13 6 0.000149401 0.003006181 0.000636339 14 1 0.000383285 -0.000067305 0.000229891 15 8 -0.000121111 0.000287372 0.000035236 16 6 0.000511103 0.001108538 -0.000542836 17 8 -0.000431046 0.000074710 0.000168365 18 6 -0.000078316 -0.000718615 0.000084161 19 8 0.000383990 -0.000308117 -0.000212192 20 6 -0.001280570 0.000635262 0.000840411 21 1 0.000205754 0.000360800 -0.000245320 22 6 0.000333830 -0.002232253 0.001111429 23 1 -0.000180462 0.000023369 0.000064170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006181 RMS 0.000780299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002441529 RMS 0.000362976 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 16 17 22 23 28 29 31 32 33 34 35 36 38 39 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 --- -0.07262 0.00104 0.00313 0.00773 0.00853 Eigenvalues --- 0.01223 0.01281 0.01580 0.01952 0.02460 Eigenvalues --- 0.02716 0.02906 0.03125 0.03349 0.03573 Eigenvalues --- 0.03704 0.03723 0.03808 0.04112 0.04310 Eigenvalues --- 0.04453 0.04552 0.04968 0.05320 0.06034 Eigenvalues --- 0.06460 0.06915 0.07141 0.07369 0.08857 Eigenvalues --- 0.09452 0.09943 0.10181 0.10975 0.11572 Eigenvalues --- 0.13845 0.14528 0.15270 0.16872 0.23809 Eigenvalues --- 0.26334 0.29014 0.29871 0.31127 0.31496 Eigenvalues --- 0.31873 0.32140 0.32258 0.32298 0.32366 Eigenvalues --- 0.32995 0.34489 0.36415 0.37376 0.38469 Eigenvalues --- 0.40577 0.40925 0.42135 0.44796 0.50807 Eigenvalues --- 0.56744 1.10389 1.11638 Eigenvectors required to have negative eigenvalues: R11 R7 D83 D20 D85 1 -0.54798 -0.54022 0.14545 -0.14411 -0.14387 D43 D67 D70 R15 D80 1 0.14020 0.13723 0.13463 -0.13214 0.12833 RFO step: Lambda0=2.184146854D-05 Lambda=-1.06780748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300858 RMS(Int)= 0.00006954 Iteration 2 RMS(Cart)= 0.00009021 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81832 -0.00102 0.00000 -0.00317 -0.00317 2.81515 R2 2.87657 -0.00047 0.00000 -0.00016 -0.00016 2.87640 R3 2.12464 -0.00012 0.00000 -0.00053 -0.00053 2.12411 R4 2.12757 -0.00006 0.00000 0.00055 0.00055 2.12812 R5 2.08291 -0.00012 0.00000 0.00001 0.00001 2.08293 R6 2.63405 0.00104 0.00000 0.00113 0.00113 2.63518 R7 4.10858 -0.00079 0.00000 -0.00318 -0.00318 4.10540 R8 2.81350 0.00054 0.00000 0.00195 0.00195 2.81545 R9 2.08268 0.00023 0.00000 0.00023 0.00023 2.08291 R10 2.63962 -0.00111 0.00000 -0.00464 -0.00463 2.63499 R11 4.08274 -0.00078 0.00000 0.01597 0.01596 4.09871 R12 2.12422 0.00000 0.00000 -0.00017 -0.00017 2.12405 R13 2.12809 0.00003 0.00000 0.00005 0.00005 2.12814 R14 2.07760 -0.00027 0.00000 0.00027 0.00027 2.07787 R15 2.64157 -0.00244 0.00000 -0.00118 -0.00117 2.64041 R16 2.07674 0.00045 0.00000 0.00121 0.00121 2.07796 R17 2.66470 -0.00055 0.00000 -0.00075 -0.00075 2.66395 R18 2.66490 -0.00092 0.00000 -0.00131 -0.00130 2.66360 R19 2.30659 -0.00015 0.00000 -0.00008 -0.00008 2.30651 R20 2.81083 -0.00010 0.00000 0.00133 0.00133 2.81215 R21 2.30671 -0.00037 0.00000 -0.00021 -0.00021 2.30650 R22 2.81244 0.00007 0.00000 0.00006 0.00006 2.81251 R23 2.06414 0.00002 0.00000 0.00039 0.00039 2.06453 R24 2.67053 -0.00203 0.00000 -0.00539 -0.00540 2.66513 R25 2.06496 -0.00006 0.00000 -0.00037 -0.00037 2.06459 A1 1.98168 -0.00025 0.00000 -0.00055 -0.00058 1.98110 A2 1.92099 0.00014 0.00000 0.00291 0.00292 1.92391 A3 1.87452 0.00010 0.00000 -0.00095 -0.00095 1.87357 A4 1.91812 0.00013 0.00000 0.00209 0.00209 1.92022 A5 1.90697 0.00002 0.00000 -0.00168 -0.00167 1.90531 A6 1.85686 -0.00014 0.00000 -0.00207 -0.00207 1.85479 A7 2.02253 -0.00026 0.00000 0.00029 0.00029 2.02282 A8 2.08812 0.00029 0.00000 0.00128 0.00127 2.08939 A9 1.73864 0.00039 0.00000 0.00162 0.00161 1.74024 A10 2.10410 -0.00005 0.00000 -0.00183 -0.00182 2.10228 A11 1.70683 -0.00006 0.00000 -0.00482 -0.00479 1.70204 A12 1.61560 -0.00025 0.00000 0.00372 0.00371 1.61931 A13 2.02322 -0.00007 0.00000 -0.00064 -0.00065 2.02257 A14 2.08724 -0.00004 0.00000 0.00124 0.00121 2.08844 A15 1.74773 0.00002 0.00000 -0.00403 -0.00405 1.74367 A16 2.09827 0.00012 0.00000 0.00404 0.00402 2.10229 A17 1.70294 0.00011 0.00000 -0.00143 -0.00140 1.70153 A18 1.62517 -0.00016 0.00000 -0.00572 -0.00572 1.61944 A19 1.98090 -0.00025 0.00000 0.00040 0.00036 1.98126 A20 1.91866 0.00008 0.00000 0.00139 0.00141 1.92006 A21 1.90669 0.00005 0.00000 -0.00134 -0.00132 1.90537 A22 1.92533 0.00009 0.00000 -0.00105 -0.00104 1.92428 A23 1.87250 0.00008 0.00000 0.00028 0.00030 1.87280 A24 1.85487 -0.00003 0.00000 0.00026 0.00025 1.85512 A25 2.10880 -0.00021 0.00000 -0.00054 -0.00054 2.10826 A26 2.05782 0.00063 0.00000 0.00349 0.00349 2.06131 A27 2.10470 -0.00043 0.00000 -0.00400 -0.00401 2.10068 A28 2.06409 -0.00041 0.00000 -0.00289 -0.00290 2.06119 A29 2.10671 0.00024 0.00000 0.00175 0.00175 2.10846 A30 2.09977 0.00017 0.00000 0.00086 0.00086 2.10063 A31 1.88499 -0.00063 0.00000 -0.00162 -0.00162 1.88337 A32 2.02728 -0.00040 0.00000 -0.00120 -0.00120 2.02607 A33 1.90249 0.00032 0.00000 0.00100 0.00098 1.90347 A34 2.35337 0.00009 0.00000 0.00027 0.00027 2.35364 A35 2.02702 -0.00041 0.00000 -0.00075 -0.00075 2.02626 A36 1.90318 0.00037 0.00000 0.00037 0.00036 1.90354 A37 2.35298 0.00005 0.00000 0.00041 0.00040 2.35338 A38 1.73216 0.00019 0.00000 0.00815 0.00818 1.74033 A39 1.56266 0.00013 0.00000 -0.00183 -0.00180 1.56086 A40 1.87645 -0.00010 0.00000 -0.00151 -0.00158 1.87487 A41 2.10149 0.00010 0.00000 0.00011 0.00010 2.10159 A42 1.86812 -0.00001 0.00000 -0.00089 -0.00088 1.86724 A43 2.20093 -0.00019 0.00000 -0.00118 -0.00118 2.19975 A44 1.73983 0.00019 0.00000 -0.00229 -0.00226 1.73757 A45 1.87350 0.00024 0.00000 0.00175 0.00169 1.87519 A46 1.57363 -0.00027 0.00000 -0.00858 -0.00856 1.56507 A47 1.86582 -0.00005 0.00000 0.00120 0.00119 1.86702 A48 2.10255 -0.00006 0.00000 -0.00124 -0.00128 2.10127 A49 2.19419 0.00004 0.00000 0.00491 0.00492 2.19910 D1 -2.96509 -0.00006 0.00000 0.00907 0.00907 -2.95602 D2 0.56305 0.00001 0.00000 0.01019 0.01019 0.57323 D3 -1.15698 0.00000 0.00000 0.00449 0.00452 -1.15246 D4 -0.80664 0.00004 0.00000 0.01365 0.01365 -0.79299 D5 2.72150 0.00011 0.00000 0.01477 0.01476 2.73626 D6 1.00147 0.00010 0.00000 0.00907 0.00909 1.01056 D7 1.20787 0.00001 0.00000 0.01219 0.01219 1.22006 D8 -1.54718 0.00008 0.00000 0.01331 0.01330 -1.53387 D9 3.01598 0.00007 0.00000 0.00761 0.00763 3.02361 D10 0.01848 -0.00003 0.00000 -0.01682 -0.01681 0.00166 D11 2.18402 -0.00004 0.00000 -0.01684 -0.01684 2.16718 D12 -2.07012 -0.00001 0.00000 -0.01651 -0.01650 -2.08663 D13 -2.14154 -0.00014 0.00000 -0.02184 -0.02183 -2.16337 D14 0.02401 -0.00015 0.00000 -0.02186 -0.02186 0.00215 D15 2.05305 -0.00011 0.00000 -0.02153 -0.02152 2.03153 D16 2.11036 -0.00006 0.00000 -0.01957 -0.01956 2.09079 D17 -2.00728 -0.00007 0.00000 -0.01958 -0.01959 -2.02687 D18 0.02176 -0.00004 0.00000 -0.01925 -0.01925 0.00250 D19 -0.60150 -0.00016 0.00000 0.00220 0.00219 -0.59931 D20 2.70964 -0.00017 0.00000 0.00398 0.00398 2.71363 D21 2.94494 -0.00004 0.00000 0.00285 0.00284 2.94778 D22 -0.02711 -0.00006 0.00000 0.00464 0.00464 -0.02247 D23 1.18897 0.00019 0.00000 0.00652 0.00649 1.19546 D24 -1.78307 0.00018 0.00000 0.00830 0.00828 -1.77479 D25 -0.88277 0.00029 0.00000 0.01416 0.01416 -0.86861 D26 -2.99048 0.00015 0.00000 0.01368 0.01368 -2.97681 D27 1.05909 0.00032 0.00000 0.01602 0.01602 1.07510 D28 1.17739 0.00009 0.00000 0.01359 0.01359 1.19098 D29 -0.93032 -0.00005 0.00000 0.01310 0.01311 -0.91722 D30 3.11925 0.00013 0.00000 0.01545 0.01545 3.13469 D31 -2.98842 -0.00001 0.00000 0.01177 0.01178 -2.97664 D32 1.18706 -0.00015 0.00000 0.01129 0.01129 1.19835 D33 -1.04656 0.00003 0.00000 0.01363 0.01363 -1.03293 D34 2.95414 -0.00007 0.00000 0.00197 0.00197 2.95611 D35 0.79222 -0.00005 0.00000 0.00065 0.00066 0.79288 D36 -1.22107 -0.00011 0.00000 0.00074 0.00074 -1.22033 D37 -0.59119 0.00000 0.00000 0.01487 0.01487 -0.57632 D38 -2.75311 0.00002 0.00000 0.01355 0.01356 -2.73955 D39 1.51678 -0.00004 0.00000 0.01364 0.01364 1.53043 D40 1.14537 -0.00019 0.00000 0.00600 0.00598 1.15136 D41 -1.01654 -0.00017 0.00000 0.00469 0.00467 -1.01187 D42 -3.02983 -0.00022 0.00000 0.00477 0.00475 -3.02508 D43 -2.70122 -0.00007 0.00000 -0.00999 -0.01001 -2.71123 D44 0.60432 0.00008 0.00000 -0.00246 -0.00246 0.60186 D45 0.01911 -0.00004 0.00000 0.00234 0.00236 0.02147 D46 -2.95853 0.00011 0.00000 0.00988 0.00991 -2.94862 D47 1.77538 0.00001 0.00000 -0.00211 -0.00210 1.77328 D48 -1.20226 0.00016 0.00000 0.00542 0.00545 -1.19681 D49 0.85870 0.00010 0.00000 0.01549 0.01548 0.87417 D50 -1.08285 0.00000 0.00000 0.01456 0.01457 -1.06828 D51 2.97034 0.00000 0.00000 0.01226 0.01226 2.98260 D52 -1.20338 0.00013 0.00000 0.01754 0.01753 -1.18585 D53 3.13826 0.00003 0.00000 0.01661 0.01662 -3.12830 D54 0.90826 0.00004 0.00000 0.01431 0.01432 0.92258 D55 2.96711 0.00002 0.00000 0.01470 0.01470 2.98181 D56 1.02556 -0.00008 0.00000 0.01378 0.01379 1.03935 D57 -1.20443 -0.00007 0.00000 0.01147 0.01148 -1.19295 D58 0.00547 -0.00015 0.00000 -0.00672 -0.00672 -0.00125 D59 2.97821 -0.00012 0.00000 -0.00840 -0.00841 2.96980 D60 -2.97257 -0.00002 0.00000 0.00046 0.00046 -2.97211 D61 0.00017 0.00001 0.00000 -0.00123 -0.00123 -0.00106 D62 -3.11409 -0.00006 0.00000 -0.00974 -0.00975 -3.12384 D63 0.01836 0.00008 0.00000 -0.00274 -0.00275 0.01562 D64 3.13179 -0.00024 0.00000 -0.00840 -0.00838 3.12342 D65 -0.01406 -0.00009 0.00000 -0.00196 -0.00195 -0.01601 D66 1.93268 -0.00009 0.00000 0.00787 0.00783 1.94050 D67 -2.69364 0.00020 0.00000 0.01066 0.01066 -2.68298 D68 -0.01578 -0.00005 0.00000 0.00657 0.00657 -0.00920 D69 -1.22048 0.00009 0.00000 0.01673 0.01669 -1.20379 D70 0.43639 0.00037 0.00000 0.01951 0.01952 0.45591 D71 3.11425 0.00013 0.00000 0.01542 0.01544 3.12969 D72 -1.94342 -0.00026 0.00000 0.00474 0.00479 -1.93863 D73 0.00415 0.00006 0.00000 0.00610 0.00610 0.01025 D74 2.66505 -0.00004 0.00000 0.01658 0.01657 2.68162 D75 1.19278 -0.00006 0.00000 0.01288 0.01293 1.20571 D76 3.14036 0.00026 0.00000 0.01425 0.01424 -3.12859 D77 -0.48193 0.00016 0.00000 0.02473 0.02471 -0.45722 D78 0.01335 0.00012 0.00000 -0.01706 -0.01705 -0.00369 D79 -1.84031 -0.00018 0.00000 -0.01570 -0.01569 -1.85600 D80 1.81439 -0.00003 0.00000 -0.02462 -0.02464 1.78975 D81 1.86054 0.00028 0.00000 -0.00888 -0.00886 1.85168 D82 0.00688 -0.00001 0.00000 -0.00751 -0.00750 -0.00062 D83 -2.62161 0.00013 0.00000 -0.01643 -0.01645 -2.63805 D84 -1.77882 0.00013 0.00000 -0.01282 -0.01280 -1.79161 D85 2.65071 -0.00017 0.00000 -0.01145 -0.01144 2.63927 D86 0.02222 -0.00002 0.00000 -0.02037 -0.02038 0.00184 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.063681 0.001800 NO RMS Displacement 0.013016 0.001200 NO Predicted change in Energy=-4.324754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585654 -0.922224 0.187116 2 6 0 -0.133803 -0.991706 0.513533 3 6 0 -1.098459 1.539524 0.408146 4 6 0 -2.127608 0.498974 0.129179 5 1 0 -1.791948 -1.452553 -0.782237 6 1 0 -2.136853 -1.495903 0.984170 7 1 0 -2.609866 0.686353 -0.868663 8 1 0 -2.940291 0.616544 0.899869 9 1 0 -1.397334 2.579867 0.200139 10 1 0 0.341112 -1.978476 0.388359 11 6 0 -0.066966 1.266604 1.305824 12 1 0 0.449703 2.080863 1.834101 13 6 0 0.430828 -0.037848 1.359649 14 1 0 1.344093 -0.261063 1.929962 15 8 0 -0.949316 0.014730 -2.965554 16 6 0 -0.029462 -0.830906 -2.312847 17 8 0 0.011113 -1.985451 -2.706708 18 6 0 -0.836640 1.299241 -2.396286 19 8 0 -1.559659 2.161401 -2.869212 20 6 0 0.687027 -0.053388 -1.265645 21 1 0 1.689046 -0.348868 -0.945934 22 6 0 0.187340 1.264455 -1.316779 23 1 0 0.735028 2.169896 -1.045036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489714 0.000000 3 C 2.519210 2.710866 0.000000 4 C 1.522128 2.518951 1.489871 0.000000 5 H 1.124033 2.154262 3.294004 2.179863 0.000000 6 H 1.126154 2.118472 3.259431 2.170398 1.800286 7 H 2.179724 3.295032 2.154645 1.123999 2.291588 8 H 2.170453 3.257622 2.118025 1.126161 2.903332 9 H 3.507174 3.801429 1.102228 2.206457 4.169076 10 H 2.206490 1.102238 3.801195 3.507066 2.489344 11 C 2.889444 2.394192 1.394378 2.493992 3.837887 12 H 3.984190 3.394858 2.173292 3.471551 4.935104 13 C 2.494625 1.394477 2.394197 2.889261 3.395555 14 H 3.472472 2.173542 3.394716 3.984116 4.313979 15 O 3.349946 3.712415 3.705280 3.346676 2.762213 16 C 2.946165 2.832873 3.763708 3.483431 2.415692 17 O 3.471935 3.373200 4.833106 4.334599 2.690464 18 C 3.488538 3.769545 2.826858 2.947033 3.330186 19 O 4.341723 4.839227 3.367568 3.475138 4.179723 20 C 2.833808 2.172482 2.920087 3.189484 2.887328 21 H 3.512293 2.421996 3.629014 4.054819 3.655439 22 C 3.191673 2.922916 2.168942 2.834739 3.403740 23 H 4.057705 3.630391 2.422970 3.516454 4.424569 6 7 8 9 10 6 H 0.000000 7 H 2.901547 0.000000 8 H 2.261649 1.800489 0.000000 9 H 4.215862 2.489572 2.593256 0.000000 10 H 2.593874 4.170095 4.214663 4.882224 0.000000 11 C 3.466892 3.395796 2.973782 2.171884 3.396883 12 H 4.495099 4.313996 3.809079 2.516025 4.310475 13 C 2.976558 3.838706 3.464689 3.396921 2.171979 14 H 3.812655 4.935959 4.493021 4.310289 2.516350 15 O 4.392332 2.757799 4.389494 4.099056 4.109357 16 C 3.969085 3.323586 4.570513 4.451915 2.958167 17 O 4.298371 4.169709 5.337468 5.592460 3.112617 18 C 4.575027 2.419420 3.969391 2.948865 4.459236 19 O 5.343929 2.698313 4.301011 3.101996 5.600293 20 C 3.888035 3.402105 4.277347 3.664303 2.561513 21 H 4.436045 4.422477 5.076394 4.406440 2.500577 22 C 4.279699 2.891258 3.887852 2.557839 3.667117 23 H 5.079712 3.663376 4.438866 2.503100 4.406675 11 12 13 14 15 11 C 0.000000 12 H 1.099564 0.000000 13 C 1.397244 2.171266 0.000000 14 H 2.171267 2.508733 1.099607 0.000000 15 O 4.537665 5.409515 4.540369 5.413120 0.000000 16 C 4.182791 5.089713 3.785239 4.495865 1.409702 17 O 5.165498 6.111154 4.528197 5.123383 2.233864 18 C 3.781413 4.490188 4.183459 5.089849 1.409515 19 O 4.523243 5.115191 5.165462 6.110006 2.233830 20 C 2.987195 3.770911 2.637811 3.269062 2.360499 21 H 3.280815 3.894632 2.644912 2.897840 3.342458 22 C 2.634905 3.265486 2.986394 3.769166 2.360564 23 H 2.643043 2.894610 3.278595 3.889876 3.342177 16 17 18 19 20 16 C 0.000000 17 O 1.220551 0.000000 18 C 2.279480 3.406501 0.000000 19 O 3.406604 4.437354 1.220547 0.000000 20 C 1.488128 2.503276 2.330133 3.538971 0.000000 21 H 2.248129 2.931584 3.346472 4.533711 1.092504 22 C 2.330171 3.539046 1.488315 2.503311 1.410324 23 H 3.346133 4.533444 2.248123 2.931430 2.234718 21 22 23 21 H 0.000000 22 C 2.235053 0.000000 23 H 2.695208 1.092534 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 0.969202 -0.764800 1.436864 2 6 0 1.376069 -1.354362 0.130677 3 6 0 1.366138 1.356478 0.137234 4 6 0 0.964836 0.757316 1.440951 5 1 0 -0.040755 -1.153333 1.740969 6 1 0 1.696385 -1.134526 2.213222 7 1 0 -0.046694 1.138233 1.749304 8 1 0 1.691830 1.127115 2.217462 9 1 0 1.203716 2.441983 0.036215 10 1 0 1.220115 -2.440197 0.023115 11 6 0 2.305174 0.705056 -0.661609 12 1 0 2.911021 1.264949 -1.388596 13 6 0 2.309847 -0.692174 -0.665647 14 1 0 2.918682 -1.243759 -1.396542 15 8 0 -2.078362 -0.002154 0.273738 16 6 0 -1.424432 -1.140832 -0.239144 17 8 0 -1.883861 -2.220504 0.096979 18 6 0 -1.427286 1.138645 -0.237542 19 8 0 -1.889451 2.216846 0.099536 20 6 0 -0.291905 -0.704272 -1.100145 21 1 0 0.068122 -1.345901 -1.907770 22 6 0 -0.293205 0.706050 -1.098822 23 1 0 0.064333 1.349303 -1.906301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201607 0.8802539 0.6750540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5141739183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005400 -0.000524 -0.003866 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504177068892E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9989 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 0.000040887 0.000017022 -0.000021254 2 6 0.000103256 0.000169262 0.000277260 3 6 -0.000108033 0.000012465 0.000265971 4 6 0.000046602 0.000035145 -0.000069247 5 1 -0.000009639 -0.000009728 0.000000720 6 1 0.000028251 0.000022588 0.000021735 7 1 0.000030633 0.000023133 -0.000021147 8 1 0.000007138 -0.000019374 -0.000003634 9 1 -0.000073973 0.000008897 -0.000019504 10 1 -0.000062199 -0.000008340 -0.000018434 11 6 0.000332750 -0.000386425 -0.000112086 12 1 -0.000084925 -0.000029445 -0.000003748 13 6 -0.000199678 0.000257664 -0.000345343 14 1 -0.000144923 -0.000054629 -0.000008146 15 8 0.000059714 -0.000017494 0.000064178 16 6 -0.000022246 -0.000053022 0.000043278 17 8 0.000023258 0.000021422 0.000007128 18 6 -0.000085759 0.000054819 0.000015197 19 8 0.000019287 0.000006279 0.000021635 20 6 -0.000108154 0.000323780 0.000041442 21 1 0.000042133 0.000064161 -0.000043073 22 6 0.000122307 -0.000448126 -0.000114758 23 1 0.000043312 0.000009946 0.000021830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448126 RMS 0.000128383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385312 RMS 0.000061023 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 16 17 22 23 29 31 32 33 34 36 37 38 39 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 --- -0.07372 0.00159 0.00269 0.00766 0.00847 Eigenvalues --- 0.01235 0.01299 0.01566 0.01924 0.02457 Eigenvalues --- 0.02694 0.02896 0.03120 0.03352 0.03576 Eigenvalues --- 0.03700 0.03727 0.03810 0.04112 0.04328 Eigenvalues --- 0.04458 0.04550 0.05002 0.05321 0.06060 Eigenvalues --- 0.06484 0.06918 0.07144 0.07370 0.08877 Eigenvalues --- 0.09457 0.10008 0.10230 0.11002 0.11570 Eigenvalues --- 0.13856 0.14515 0.15280 0.16877 0.23841 Eigenvalues --- 0.26332 0.29017 0.29918 0.31149 0.31496 Eigenvalues --- 0.31878 0.32145 0.32259 0.32302 0.32371 Eigenvalues --- 0.33001 0.34548 0.36524 0.37384 0.38527 Eigenvalues --- 0.40585 0.40925 0.42138 0.44898 0.51062 Eigenvalues --- 0.57175 1.10390 1.11651 Eigenvectors required to have negative eigenvalues: R11 R7 D83 D85 D20 1 0.54789 0.53800 -0.14654 0.14611 0.14029 D67 D43 D70 R15 D80 1 -0.13934 -0.13910 -0.13881 0.13086 -0.12864 RFO step: Lambda0=2.225328559D-08 Lambda=-5.83698833D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311137 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81515 -0.00007 0.00000 -0.00010 -0.00010 2.81506 R2 2.87640 -0.00006 0.00000 -0.00018 -0.00018 2.87623 R3 2.12411 0.00001 0.00000 -0.00003 -0.00003 2.12409 R4 2.12812 -0.00001 0.00000 0.00003 0.00003 2.12815 R5 2.08293 -0.00002 0.00000 -0.00003 -0.00003 2.08290 R6 2.63518 -0.00034 0.00000 -0.00060 -0.00060 2.63458 R7 4.10540 -0.00003 0.00000 -0.00376 -0.00376 4.10164 R8 2.81545 -0.00010 0.00000 -0.00030 -0.00030 2.81515 R9 2.08291 0.00003 0.00000 0.00009 0.00009 2.08300 R10 2.63499 -0.00005 0.00000 -0.00069 -0.00069 2.63430 R11 4.09871 0.00003 0.00000 0.00426 0.00426 4.10297 R12 2.12405 0.00001 0.00000 0.00010 0.00010 2.12415 R13 2.12814 -0.00001 0.00000 -0.00003 -0.00003 2.12810 R14 2.07787 -0.00006 0.00000 -0.00002 -0.00002 2.07785 R15 2.64041 -0.00039 0.00000 -0.00122 -0.00122 2.63919 R16 2.07796 -0.00011 0.00000 -0.00007 -0.00007 2.07788 R17 2.66395 -0.00003 0.00000 -0.00011 -0.00011 2.66384 R18 2.66360 0.00000 0.00000 0.00013 0.00013 2.66373 R19 2.30651 -0.00002 0.00000 -0.00004 -0.00004 2.30647 R20 2.81215 -0.00006 0.00000 0.00008 0.00008 2.81223 R21 2.30650 -0.00002 0.00000 -0.00003 -0.00003 2.30647 R22 2.81251 -0.00002 0.00000 -0.00025 -0.00025 2.81226 R23 2.06453 0.00001 0.00000 0.00009 0.00009 2.06463 R24 2.66513 -0.00035 0.00000 -0.00107 -0.00107 2.66405 R25 2.06459 0.00004 0.00000 0.00002 0.00002 2.06461 A1 1.98110 -0.00003 0.00000 0.00021 0.00021 1.98131 A2 1.92391 0.00001 0.00000 0.00021 0.00021 1.92412 A3 1.87357 0.00000 0.00000 -0.00089 -0.00089 1.87268 A4 1.92022 0.00003 0.00000 0.00010 0.00010 1.92032 A5 1.90531 -0.00001 0.00000 -0.00026 -0.00026 1.90505 A6 1.85479 0.00000 0.00000 0.00064 0.00064 1.85543 A7 2.02282 -0.00003 0.00000 -0.00087 -0.00087 2.02195 A8 2.08939 0.00001 0.00000 -0.00086 -0.00086 2.08853 A9 1.74024 0.00000 0.00000 0.00287 0.00287 1.74311 A10 2.10228 0.00002 0.00000 0.00092 0.00092 2.10320 A11 1.70204 0.00001 0.00000 0.00055 0.00056 1.70260 A12 1.61931 -0.00003 0.00000 -0.00124 -0.00123 1.61807 A13 2.02257 -0.00005 0.00000 -0.00064 -0.00064 2.02194 A14 2.08844 0.00001 0.00000 0.00107 0.00106 2.08951 A15 1.74367 -0.00002 0.00000 -0.00275 -0.00276 1.74092 A16 2.10229 0.00005 0.00000 0.00043 0.00043 2.10272 A17 1.70153 0.00004 0.00000 0.00114 0.00114 1.70267 A18 1.61944 -0.00006 0.00000 -0.00054 -0.00054 1.61890 A19 1.98126 -0.00004 0.00000 -0.00019 -0.00019 1.98107 A20 1.92006 0.00005 0.00000 0.00019 0.00019 1.92026 A21 1.90537 -0.00002 0.00000 -0.00002 -0.00001 1.90536 A22 1.92428 0.00000 0.00000 -0.00024 -0.00024 1.92405 A23 1.87280 0.00002 0.00000 0.00071 0.00071 1.87351 A24 1.85512 0.00000 0.00000 -0.00048 -0.00048 1.85465 A25 2.10826 -0.00003 0.00000 -0.00021 -0.00021 2.10805 A26 2.06131 -0.00001 0.00000 0.00038 0.00038 2.06169 A27 2.10068 0.00004 0.00000 0.00025 0.00025 2.10093 A28 2.06119 0.00012 0.00000 0.00029 0.00029 2.06147 A29 2.10846 -0.00011 0.00000 -0.00067 -0.00067 2.10779 A30 2.10063 0.00000 0.00000 0.00062 0.00062 2.10125 A31 1.88337 -0.00001 0.00000 -0.00004 -0.00004 1.88333 A32 2.02607 0.00004 0.00000 0.00014 0.00014 2.02621 A33 1.90347 -0.00004 0.00000 -0.00009 -0.00009 1.90338 A34 2.35364 0.00000 0.00000 -0.00005 -0.00005 2.35359 A35 2.02626 0.00007 0.00000 0.00013 0.00013 2.02640 A36 1.90354 -0.00007 0.00000 -0.00027 -0.00027 1.90327 A37 2.35338 0.00001 0.00000 0.00014 0.00014 2.35351 A38 1.74033 -0.00007 0.00000 -0.00386 -0.00385 1.73648 A39 1.56086 0.00007 0.00000 0.00322 0.00322 1.56408 A40 1.87487 -0.00001 0.00000 0.00086 0.00085 1.87573 A41 2.10159 -0.00001 0.00000 0.00031 0.00031 2.10190 A42 1.86724 0.00006 0.00000 -0.00001 -0.00001 1.86722 A43 2.19975 -0.00005 0.00000 -0.00068 -0.00069 2.19906 A44 1.73757 -0.00007 0.00000 0.00102 0.00102 1.73859 A45 1.87519 0.00002 0.00000 -0.00068 -0.00069 1.87450 A46 1.56507 0.00002 0.00000 -0.00208 -0.00207 1.56299 A47 1.86702 0.00007 0.00000 0.00041 0.00041 1.86743 A48 2.10127 0.00000 0.00000 0.00031 0.00031 2.10158 A49 2.19910 -0.00006 0.00000 0.00029 0.00029 2.19939 D1 -2.95602 -0.00003 0.00000 0.00130 0.00130 -2.95472 D2 0.57323 -0.00005 0.00000 0.00328 0.00328 0.57651 D3 -1.15246 -0.00002 0.00000 0.00323 0.00323 -1.14923 D4 -0.79299 0.00000 0.00000 0.00175 0.00175 -0.79124 D5 2.73626 -0.00002 0.00000 0.00373 0.00373 2.73998 D6 1.01056 0.00000 0.00000 0.00368 0.00368 1.01424 D7 1.22006 0.00000 0.00000 0.00212 0.00212 1.22218 D8 -1.53387 -0.00001 0.00000 0.00409 0.00409 -1.52978 D9 3.02361 0.00001 0.00000 0.00405 0.00405 3.02766 D10 0.00166 -0.00001 0.00000 -0.00501 -0.00501 -0.00335 D11 2.16718 -0.00001 0.00000 -0.00531 -0.00531 2.16187 D12 -2.08663 0.00001 0.00000 -0.00578 -0.00578 -2.09241 D13 -2.16337 -0.00002 0.00000 -0.00552 -0.00552 -2.16889 D14 0.00215 -0.00002 0.00000 -0.00582 -0.00582 -0.00367 D15 2.03153 0.00000 0.00000 -0.00629 -0.00629 2.02524 D16 2.09079 -0.00003 0.00000 -0.00620 -0.00620 2.08460 D17 -2.02687 -0.00003 0.00000 -0.00649 -0.00649 -2.03337 D18 0.00250 -0.00001 0.00000 -0.00697 -0.00697 -0.00446 D19 -0.59931 0.00002 0.00000 -0.00120 -0.00120 -0.60051 D20 2.71363 -0.00003 0.00000 -0.00285 -0.00285 2.71078 D21 2.94778 0.00002 0.00000 0.00129 0.00129 2.94907 D22 -0.02247 -0.00003 0.00000 -0.00036 -0.00036 -0.02283 D23 1.19546 0.00001 0.00000 0.00125 0.00125 1.19671 D24 -1.77479 -0.00004 0.00000 -0.00040 -0.00040 -1.77519 D25 -0.86861 -0.00001 0.00000 -0.00408 -0.00408 -0.87269 D26 -2.97681 -0.00001 0.00000 -0.00467 -0.00467 -2.98147 D27 1.07510 0.00002 0.00000 -0.00539 -0.00539 1.06971 D28 1.19098 -0.00004 0.00000 -0.00415 -0.00415 1.18682 D29 -0.91722 -0.00004 0.00000 -0.00474 -0.00474 -0.92195 D30 3.13469 -0.00001 0.00000 -0.00546 -0.00546 3.12923 D31 -2.97664 -0.00002 0.00000 -0.00337 -0.00337 -2.98001 D32 1.19835 -0.00002 0.00000 -0.00396 -0.00395 1.19440 D33 -1.03293 0.00001 0.00000 -0.00467 -0.00468 -1.03760 D34 2.95611 0.00003 0.00000 0.00261 0.00261 2.95872 D35 0.79288 0.00000 0.00000 0.00268 0.00268 0.79556 D36 -1.22033 -0.00001 0.00000 0.00297 0.00297 -1.21736 D37 -0.57632 0.00008 0.00000 0.00500 0.00500 -0.57133 D38 -2.73955 0.00005 0.00000 0.00506 0.00506 -2.73449 D39 1.53043 0.00004 0.00000 0.00535 0.00535 1.53578 D40 1.15136 0.00000 0.00000 0.00298 0.00298 1.15433 D41 -1.01187 -0.00002 0.00000 0.00304 0.00304 -1.00883 D42 -3.02508 -0.00004 0.00000 0.00334 0.00333 -3.02175 D43 -2.71123 0.00000 0.00000 0.00000 0.00000 -2.71123 D44 0.60186 -0.00005 0.00000 -0.00278 -0.00278 0.59908 D45 0.02147 0.00003 0.00000 0.00226 0.00226 0.02374 D46 -2.94862 -0.00002 0.00000 -0.00052 -0.00052 -2.94914 D47 1.77328 0.00005 0.00000 0.00334 0.00334 1.77662 D48 -1.19681 0.00000 0.00000 0.00055 0.00056 -1.19625 D49 0.87417 -0.00001 0.00000 -0.00461 -0.00461 0.86957 D50 -1.06828 -0.00006 0.00000 -0.00526 -0.00526 -1.07354 D51 2.98260 -0.00001 0.00000 -0.00460 -0.00460 2.97800 D52 -1.18585 0.00003 0.00000 -0.00358 -0.00358 -1.18943 D53 -3.12830 -0.00002 0.00000 -0.00424 -0.00423 -3.13254 D54 0.92258 0.00003 0.00000 -0.00357 -0.00357 0.91901 D55 2.98181 -0.00002 0.00000 -0.00408 -0.00408 2.97773 D56 1.03935 -0.00007 0.00000 -0.00473 -0.00473 1.03462 D57 -1.19295 -0.00002 0.00000 -0.00407 -0.00407 -1.19702 D58 -0.00125 0.00002 0.00000 0.00112 0.00112 -0.00012 D59 2.96980 0.00006 0.00000 0.00264 0.00264 2.97244 D60 -2.97211 -0.00003 0.00000 -0.00160 -0.00160 -2.97371 D61 -0.00106 0.00001 0.00000 -0.00009 -0.00009 -0.00115 D62 -3.12384 0.00000 0.00000 0.00014 0.00014 -3.12370 D63 0.01562 0.00000 0.00000 0.00021 0.00021 0.01583 D64 3.12342 0.00000 0.00000 -0.00014 -0.00014 3.12328 D65 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D66 1.94050 -0.00002 0.00000 -0.00094 -0.00095 1.93956 D67 -2.68298 0.00001 0.00000 0.00059 0.00059 -2.68239 D68 -0.00920 0.00000 0.00000 -0.00035 -0.00035 -0.00955 D69 -1.20379 -0.00003 0.00000 -0.00086 -0.00086 -1.20465 D70 0.45591 0.00001 0.00000 0.00068 0.00068 0.45659 D71 3.12969 0.00000 0.00000 -0.00026 -0.00026 3.12942 D72 -1.93863 -0.00001 0.00000 0.00000 0.00000 -1.93863 D73 0.01025 0.00000 0.00000 -0.00022 -0.00022 0.01004 D74 2.68162 0.00000 0.00000 0.00177 0.00177 2.68339 D75 1.20571 -0.00001 0.00000 0.00018 0.00018 1.20589 D76 -3.12859 0.00000 0.00000 -0.00004 -0.00004 -3.12863 D77 -0.45722 0.00001 0.00000 0.00194 0.00194 -0.45528 D78 -0.00369 0.00002 0.00000 0.00536 0.00536 0.00167 D79 -1.85600 0.00006 0.00000 0.00432 0.00433 -1.85167 D80 1.78975 0.00003 0.00000 0.00219 0.00219 1.79194 D81 1.85168 -0.00005 0.00000 0.00137 0.00137 1.85305 D82 -0.00062 0.00000 0.00000 0.00033 0.00033 -0.00029 D83 -2.63805 -0.00003 0.00000 -0.00180 -0.00181 -2.63986 D84 -1.79161 -0.00004 0.00000 0.00072 0.00072 -1.79089 D85 2.63927 0.00001 0.00000 -0.00031 -0.00031 2.63896 D86 0.00184 -0.00002 0.00000 -0.00245 -0.00245 -0.00061 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010562 0.001800 NO RMS Displacement 0.003112 0.001200 NO Predicted change in Energy=-2.907460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586689 -0.920560 0.186547 2 6 0 -0.134302 -0.991468 0.510031 3 6 0 -1.098016 1.540213 0.410946 4 6 0 -2.127332 0.501027 0.128386 5 1 0 -1.795901 -1.451855 -0.781634 6 1 0 -2.136130 -1.492359 0.986185 7 1 0 -2.606604 0.689941 -0.870662 8 1 0 -2.942492 0.618342 0.896468 9 1 0 -1.396865 2.581079 0.205278 10 1 0 0.338627 -1.978973 0.383258 11 6 0 -0.065478 1.264800 1.306089 12 1 0 0.451086 2.077616 1.836660 13 6 0 0.431184 -0.039505 1.357183 14 1 0 1.343781 -0.265326 1.927464 15 8 0 -0.948959 0.010638 -2.963579 16 6 0 -0.026819 -0.831949 -2.310277 17 8 0 0.016131 -1.987011 -2.702297 18 6 0 -0.838521 1.296346 -2.396405 19 8 0 -1.563558 2.156366 -2.870097 20 6 0 0.688590 -0.051160 -1.264710 21 1 0 1.691763 -0.343279 -0.945364 22 6 0 0.186375 1.265035 -1.317844 23 1 0 0.731560 2.172108 -1.046477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489664 0.000000 3 C 2.518841 2.710713 0.000000 4 C 1.522034 2.519000 1.489711 0.000000 5 H 1.124018 2.154359 3.295718 2.179846 0.000000 6 H 1.126170 2.117765 3.256543 2.170134 1.800717 7 H 2.179824 3.293285 2.154372 1.124050 2.291823 8 H 2.170348 3.259870 2.118412 1.126144 2.901105 9 H 3.506831 3.801320 1.102276 2.205927 4.171065 10 H 2.205850 1.102225 3.801233 3.506609 2.488179 11 C 2.888470 2.393572 1.394012 2.494309 3.838380 12 H 3.983022 3.394393 2.172828 3.471610 4.935745 13 C 2.493685 1.394158 2.393601 2.889312 3.395464 14 H 3.470992 2.172816 3.394432 3.984044 4.313313 15 O 3.346210 3.705920 3.707996 3.345039 2.759905 16 C 2.945365 2.826860 3.765590 3.483684 2.418818 17 O 3.471565 3.366420 4.834761 4.335612 2.694216 18 C 3.485121 3.765287 2.829847 2.944170 3.328163 19 O 4.337175 4.834966 3.370700 3.471151 4.175514 20 C 2.835295 2.170492 2.921002 3.189834 2.892750 21 H 3.516067 2.423394 3.629048 4.056018 3.663270 22 C 3.191203 2.921603 2.171198 2.833466 3.405646 23 H 4.056997 3.630516 2.422957 3.513699 4.426207 6 7 8 9 10 6 H 0.000000 7 H 2.903732 0.000000 8 H 2.261267 1.800194 0.000000 9 H 4.212983 2.489482 2.592112 0.000000 10 H 2.593209 4.167709 4.216061 4.882385 0.000000 11 C 3.462927 3.395001 2.977064 2.171858 3.396612 12 H 4.490180 4.313318 3.811800 2.515911 4.310561 13 C 2.973134 3.837127 3.467955 3.396485 2.172242 14 H 3.808070 4.934328 4.496216 4.310346 2.516246 15 O 4.389648 2.754912 4.386735 4.104807 4.100944 16 C 3.968878 3.323241 4.570307 4.455761 2.950313 17 O 4.299047 4.171295 5.337830 5.596249 3.102372 18 C 4.571934 2.412828 3.966031 2.954834 4.454202 19 O 5.339658 2.689998 4.295811 3.109035 5.594967 20 C 3.888782 3.400413 4.278281 3.665879 2.560221 21 H 4.438922 4.421435 5.078719 4.406299 2.504337 22 C 4.278528 2.886423 3.887313 2.560962 3.666130 23 H 5.077763 3.656648 4.437104 2.502867 4.407948 11 12 13 14 15 11 C 0.000000 12 H 1.099552 0.000000 13 C 1.396600 2.170828 0.000000 14 H 2.171037 2.508889 1.099568 0.000000 15 O 4.536907 5.410621 4.536110 5.408800 0.000000 16 C 4.180425 5.088325 3.779947 4.489773 1.409645 17 O 5.162179 6.108397 4.521551 5.114835 2.233891 18 C 3.782467 4.493586 4.181635 5.088920 1.409584 19 O 4.525447 5.120406 5.164372 6.110139 2.233969 20 C 2.984858 3.769164 2.634524 3.265749 2.360411 21 H 3.277629 3.890973 2.642548 2.894876 3.342434 22 C 2.635993 3.268220 2.986223 3.770095 2.360283 23 H 2.644436 2.898288 3.280097 3.893613 3.342362 16 17 18 19 20 16 C 0.000000 17 O 1.220530 0.000000 18 C 2.279455 3.406528 0.000000 19 O 3.406610 4.437471 1.220532 0.000000 20 C 1.488171 2.503273 2.329930 3.538730 0.000000 21 H 2.248402 2.931963 3.346077 4.533204 1.092553 22 C 2.329746 3.538572 1.488182 2.503243 1.409756 23 H 3.346146 4.533415 2.248205 2.931451 2.234367 21 22 23 21 H 0.000000 22 C 2.234191 0.000000 23 H 2.694325 1.092543 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 0.966838 -0.759529 1.439497 2 6 0 1.370406 -1.354513 0.134803 3 6 0 1.370516 1.356200 0.133628 4 6 0 0.964416 0.762502 1.438175 5 1 0 -0.042821 -1.145790 1.747406 6 1 0 1.696027 -1.127148 2.214996 7 1 0 -0.047640 1.146022 1.741725 8 1 0 1.688866 1.134107 2.216174 9 1 0 1.211971 2.442048 0.029645 10 1 0 1.211261 -2.440336 0.032046 11 6 0 2.306342 0.698785 -0.663431 12 1 0 2.915409 1.254535 -1.390890 13 6 0 2.306341 -0.697815 -0.662975 14 1 0 2.914464 -1.254354 -1.390642 15 8 0 -2.076996 -0.001793 0.274150 16 6 0 -1.423510 -1.140699 -0.238634 17 8 0 -1.882585 -2.220249 0.098285 18 6 0 -1.426329 1.138754 -0.238402 19 8 0 -1.888166 2.217218 0.098226 20 6 0 -0.291567 -0.704460 -1.100638 21 1 0 0.067797 -1.345972 -1.908717 22 6 0 -0.293194 0.705295 -1.100264 23 1 0 0.065092 1.348351 -1.907580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201169 0.8810578 0.6755782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5813435065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001008 0.000093 0.000404 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504190039840E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9989 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 -0.000070871 -0.000024789 -0.000091230 2 6 -0.000059173 -0.000180759 0.000194500 3 6 -0.000309330 0.000175353 0.000040649 4 6 -0.000028910 -0.000003367 -0.000068079 5 1 -0.000003452 0.000007141 -0.000002824 6 1 -0.000014357 -0.000025136 -0.000020994 7 1 -0.000032087 -0.000005467 0.000016876 8 1 0.000031313 0.000002028 0.000033189 9 1 0.000005585 -0.000007348 -0.000021027 10 1 0.000034717 -0.000007145 -0.000010560 11 6 0.000035945 0.000319186 0.000181317 12 1 -0.000011724 0.000007302 -0.000041994 13 6 0.000295118 -0.000273903 0.000067637 14 1 -0.000032507 0.000009282 -0.000010652 15 8 0.000016386 -0.000018610 0.000006591 16 6 -0.000024235 -0.000100019 -0.000057235 17 8 0.000018049 -0.000017293 -0.000004664 18 6 -0.000012222 0.000068816 -0.000002303 19 8 -0.000002430 0.000009711 -0.000015541 20 6 0.000061827 -0.000065842 -0.000154679 21 1 0.000011540 -0.000016023 0.000000193 22 6 0.000062909 0.000141737 -0.000033436 23 1 0.000027908 0.000005144 -0.000005732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319186 RMS 0.000094258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365633 RMS 0.000049531 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 16 17 22 23 29 31 32 33 34 36 37 38 39 42 43 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 --- -0.07479 0.00157 0.00400 0.00763 0.00863 Eigenvalues --- 0.01226 0.01289 0.01551 0.01926 0.02455 Eigenvalues --- 0.02674 0.02899 0.03132 0.03352 0.03577 Eigenvalues --- 0.03694 0.03730 0.03811 0.04108 0.04335 Eigenvalues --- 0.04459 0.04546 0.05014 0.05302 0.06079 Eigenvalues --- 0.06504 0.06934 0.07144 0.07371 0.08883 Eigenvalues --- 0.09460 0.10041 0.10251 0.10995 0.11575 Eigenvalues --- 0.13877 0.14527 0.15288 0.16876 0.23867 Eigenvalues --- 0.26331 0.29023 0.29954 0.31165 0.31496 Eigenvalues --- 0.31884 0.32145 0.32260 0.32306 0.32375 Eigenvalues --- 0.33010 0.34575 0.36600 0.37395 0.38573 Eigenvalues --- 0.40589 0.40926 0.42160 0.45015 0.51291 Eigenvalues --- 0.57627 1.10391 1.11662 Eigenvectors required to have negative eigenvalues: R11 R7 D83 D85 D43 1 0.55424 0.53069 -0.14909 0.14558 -0.14032 D67 D70 D20 D44 R15 1 -0.13745 -0.13584 0.13351 -0.13190 0.12972 RFO step: Lambda0=4.857001114D-07 Lambda=-1.95492367D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123537 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81506 0.00015 0.00000 0.00014 0.00014 2.81520 R2 2.87623 0.00011 0.00000 0.00006 0.00006 2.87628 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R5 2.08290 0.00002 0.00000 0.00003 0.00003 2.08293 R6 2.63458 0.00014 0.00000 0.00029 0.00029 2.63487 R7 4.10164 0.00016 0.00000 0.00039 0.00039 4.10203 R8 2.81515 0.00008 0.00000 0.00010 0.00010 2.81525 R9 2.08300 0.00000 0.00000 -0.00005 -0.00005 2.08295 R10 2.63430 0.00021 0.00000 0.00058 0.00058 2.63488 R11 4.10297 0.00017 0.00000 -0.00165 -0.00165 4.10132 R12 2.12415 0.00000 0.00000 -0.00005 -0.00005 2.12410 R13 2.12810 0.00000 0.00000 0.00003 0.00003 2.12813 R14 2.07785 -0.00002 0.00000 -0.00009 -0.00009 2.07776 R15 2.63919 0.00037 0.00000 0.00036 0.00036 2.63955 R16 2.07788 -0.00003 0.00000 -0.00010 -0.00010 2.07779 R17 2.66384 0.00002 0.00000 0.00000 0.00000 2.66385 R18 2.66373 0.00007 0.00000 0.00009 0.00009 2.66381 R19 2.30647 0.00002 0.00000 0.00002 0.00002 2.30648 R20 2.81223 0.00007 0.00000 0.00001 0.00001 2.81225 R21 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R22 2.81226 0.00002 0.00000 0.00004 0.00004 2.81230 R23 2.06463 0.00001 0.00000 0.00001 0.00001 2.06464 R24 2.66405 0.00020 0.00000 0.00056 0.00056 2.66461 R25 2.06461 0.00002 0.00000 0.00006 0.00006 2.06466 A1 1.98131 0.00003 0.00000 -0.00008 -0.00008 1.98122 A2 1.92412 0.00001 0.00000 0.00003 0.00003 1.92414 A3 1.87268 -0.00001 0.00000 0.00028 0.00028 1.87296 A4 1.92032 -0.00002 0.00000 0.00002 0.00002 1.92034 A5 1.90505 0.00000 0.00000 0.00007 0.00007 1.90512 A6 1.85543 0.00000 0.00000 -0.00032 -0.00032 1.85510 A7 2.02195 0.00002 0.00000 0.00026 0.00026 2.02220 A8 2.08853 0.00002 0.00000 0.00036 0.00036 2.08889 A9 1.74311 -0.00004 0.00000 -0.00105 -0.00105 1.74206 A10 2.10320 -0.00003 0.00000 -0.00031 -0.00031 2.10289 A11 1.70260 -0.00001 0.00000 -0.00020 -0.00020 1.70239 A12 1.61807 0.00002 0.00000 0.00045 0.00045 1.61852 A13 2.02194 0.00002 0.00000 0.00008 0.00008 2.02202 A14 2.08951 0.00000 0.00000 -0.00051 -0.00051 2.08900 A15 1.74092 -0.00003 0.00000 0.00110 0.00110 1.74202 A16 2.10272 -0.00001 0.00000 0.00010 0.00010 2.10282 A17 1.70267 0.00001 0.00000 -0.00011 -0.00011 1.70256 A18 1.61890 -0.00001 0.00000 -0.00016 -0.00016 1.61874 A19 1.98107 0.00004 0.00000 0.00017 0.00017 1.98124 A20 1.92026 -0.00002 0.00000 0.00003 0.00003 1.92029 A21 1.90536 -0.00001 0.00000 -0.00019 -0.00019 1.90517 A22 1.92405 0.00000 0.00000 0.00006 0.00006 1.92411 A23 1.87351 -0.00003 0.00000 -0.00042 -0.00042 1.87309 A24 1.85465 0.00001 0.00000 0.00034 0.00034 1.85499 A25 2.10805 -0.00002 0.00000 -0.00012 -0.00012 2.10793 A26 2.06169 -0.00003 0.00000 -0.00023 -0.00023 2.06146 A27 2.10093 0.00004 0.00000 0.00023 0.00023 2.10116 A28 2.06147 -0.00004 0.00000 0.00006 0.00006 2.06153 A29 2.10779 0.00002 0.00000 0.00005 0.00005 2.10784 A30 2.10125 0.00002 0.00000 -0.00010 -0.00010 2.10115 A31 1.88333 0.00006 0.00000 0.00016 0.00016 1.88349 A32 2.02621 0.00003 0.00000 0.00009 0.00009 2.02630 A33 1.90338 -0.00004 0.00000 -0.00006 -0.00006 1.90331 A34 2.35359 0.00000 0.00000 -0.00003 -0.00003 2.35357 A35 2.02640 0.00000 0.00000 -0.00003 -0.00003 2.02637 A36 1.90327 -0.00001 0.00000 0.00000 0.00000 1.90328 A37 2.35351 0.00001 0.00000 0.00003 0.00003 2.35354 A38 1.73648 0.00001 0.00000 0.00151 0.00151 1.73799 A39 1.56408 -0.00001 0.00000 -0.00040 -0.00040 1.56368 A40 1.87573 0.00000 0.00000 -0.00049 -0.00049 1.87524 A41 2.10190 -0.00002 0.00000 -0.00017 -0.00017 2.10173 A42 1.86722 0.00001 0.00000 0.00004 0.00004 1.86726 A43 2.19906 0.00001 0.00000 -0.00011 -0.00011 2.19895 A44 1.73859 0.00000 0.00000 -0.00053 -0.00053 1.73806 A45 1.87450 0.00002 0.00000 0.00054 0.00054 1.87504 A46 1.56299 0.00000 0.00000 0.00106 0.00106 1.56406 A47 1.86743 -0.00003 0.00000 -0.00013 -0.00013 1.86729 A48 2.10158 0.00000 0.00000 0.00004 0.00004 2.10162 A49 2.19939 0.00002 0.00000 -0.00051 -0.00051 2.19888 D1 -2.95472 0.00001 0.00000 -0.00121 -0.00121 -2.95593 D2 0.57651 -0.00001 0.00000 -0.00194 -0.00194 0.57457 D3 -1.14923 -0.00001 0.00000 -0.00193 -0.00193 -1.15117 D4 -0.79124 0.00002 0.00000 -0.00122 -0.00122 -0.79247 D5 2.73998 -0.00001 0.00000 -0.00196 -0.00196 2.73803 D6 1.01424 -0.00001 0.00000 -0.00195 -0.00195 1.01229 D7 1.22218 0.00001 0.00000 -0.00144 -0.00144 1.22074 D8 -1.52978 -0.00002 0.00000 -0.00217 -0.00217 -1.53196 D9 3.02766 -0.00002 0.00000 -0.00216 -0.00216 3.02550 D10 -0.00335 0.00001 0.00000 0.00273 0.00273 -0.00062 D11 2.16187 0.00002 0.00000 0.00296 0.00296 2.16483 D12 -2.09241 0.00002 0.00000 0.00328 0.00328 -2.08913 D13 -2.16889 -0.00001 0.00000 0.00274 0.00274 -2.16615 D14 -0.00367 0.00001 0.00000 0.00297 0.00297 -0.00070 D15 2.02524 0.00000 0.00000 0.00329 0.00329 2.02853 D16 2.08460 0.00001 0.00000 0.00308 0.00308 2.08767 D17 -2.03337 0.00002 0.00000 0.00331 0.00331 -2.03006 D18 -0.00446 0.00002 0.00000 0.00363 0.00363 -0.00083 D19 -0.60051 0.00004 0.00000 0.00056 0.00056 -0.59995 D20 2.71078 0.00003 0.00000 0.00053 0.00053 2.71131 D21 2.94907 0.00000 0.00000 -0.00035 -0.00035 2.94872 D22 -0.02283 -0.00001 0.00000 -0.00038 -0.00038 -0.02321 D23 1.19671 0.00000 0.00000 -0.00033 -0.00033 1.19638 D24 -1.77519 -0.00001 0.00000 -0.00036 -0.00036 -1.77556 D25 -0.87269 -0.00002 0.00000 0.00145 0.00145 -0.87125 D26 -2.98147 0.00000 0.00000 0.00156 0.00156 -2.97992 D27 1.06971 -0.00001 0.00000 0.00195 0.00195 1.07166 D28 1.18682 -0.00001 0.00000 0.00141 0.00141 1.18823 D29 -0.92195 0.00001 0.00000 0.00152 0.00152 -0.92044 D30 3.12923 0.00000 0.00000 0.00191 0.00191 3.13114 D31 -2.98001 -0.00003 0.00000 0.00114 0.00114 -2.97887 D32 1.19440 -0.00002 0.00000 0.00125 0.00125 1.19565 D33 -1.03760 -0.00002 0.00000 0.00164 0.00164 -1.03596 D34 2.95872 -0.00001 0.00000 -0.00156 -0.00156 2.95716 D35 0.79556 -0.00002 0.00000 -0.00178 -0.00178 0.79378 D36 -1.21736 -0.00001 0.00000 -0.00198 -0.00198 -1.21934 D37 -0.57133 0.00001 0.00000 -0.00239 -0.00239 -0.57372 D38 -2.73449 0.00000 0.00000 -0.00261 -0.00261 -2.73710 D39 1.53578 0.00001 0.00000 -0.00282 -0.00282 1.53296 D40 1.15433 -0.00002 0.00000 -0.00205 -0.00205 1.15228 D41 -1.00883 -0.00003 0.00000 -0.00227 -0.00227 -1.01110 D42 -3.02175 -0.00002 0.00000 -0.00247 -0.00247 -3.02422 D43 -2.71123 -0.00003 0.00000 0.00016 0.00016 -2.71107 D44 0.59908 -0.00002 0.00000 0.00095 0.00095 0.60003 D45 0.02374 0.00000 0.00000 -0.00072 -0.00072 0.02301 D46 -2.94914 0.00001 0.00000 0.00007 0.00007 -2.94907 D47 1.77662 0.00001 0.00000 -0.00094 -0.00094 1.77569 D48 -1.19625 0.00001 0.00000 -0.00015 -0.00015 -1.19640 D49 0.86957 0.00002 0.00000 0.00189 0.00189 0.87146 D50 -1.07354 0.00005 0.00000 0.00208 0.00208 -1.07146 D51 2.97800 0.00002 0.00000 0.00209 0.00208 2.98009 D52 -1.18943 0.00000 0.00000 0.00157 0.00157 -1.18787 D53 -3.13254 0.00003 0.00000 0.00176 0.00176 -3.13078 D54 0.91901 0.00001 0.00000 0.00176 0.00176 0.92077 D55 2.97773 0.00002 0.00000 0.00151 0.00151 2.97924 D56 1.03462 0.00004 0.00000 0.00170 0.00170 1.03632 D57 -1.19702 0.00002 0.00000 0.00170 0.00170 -1.19532 D58 -0.00012 -0.00001 0.00000 -0.00015 -0.00015 -0.00027 D59 2.97244 0.00000 0.00000 -0.00010 -0.00010 2.97234 D60 -2.97371 0.00001 0.00000 0.00067 0.00067 -2.97304 D61 -0.00115 0.00002 0.00000 0.00072 0.00072 -0.00043 D62 -3.12370 0.00001 0.00000 0.00027 0.00027 -3.12343 D63 0.01583 0.00000 0.00000 0.00008 0.00008 0.01590 D64 3.12328 -0.00001 0.00000 0.00007 0.00007 3.12334 D65 -0.01601 0.00000 0.00000 -0.00004 -0.00004 -0.01604 D66 1.93956 0.00001 0.00000 -0.00002 -0.00002 1.93954 D67 -2.68239 0.00000 0.00000 0.00039 0.00039 -2.68200 D68 -0.00955 0.00000 0.00000 -0.00009 -0.00009 -0.00964 D69 -1.20465 0.00000 0.00000 -0.00026 -0.00026 -1.20492 D70 0.45659 -0.00001 0.00000 0.00014 0.00014 0.45673 D71 3.12942 -0.00001 0.00000 -0.00033 -0.00033 3.12909 D72 -1.93863 -0.00001 0.00000 -0.00037 -0.00037 -1.93899 D73 0.01004 0.00001 0.00000 -0.00002 -0.00002 0.01001 D74 2.68339 -0.00001 0.00000 -0.00131 -0.00131 2.68208 D75 1.20589 0.00000 0.00000 -0.00050 -0.00050 1.20539 D76 -3.12863 0.00001 0.00000 -0.00015 -0.00015 -3.12879 D77 -0.45528 0.00000 0.00000 -0.00144 -0.00144 -0.45672 D78 0.00167 -0.00003 0.00000 -0.00187 -0.00187 -0.00020 D79 -1.85167 -0.00002 0.00000 -0.00145 -0.00145 -1.85312 D80 1.79194 0.00000 0.00000 -0.00026 -0.00026 1.79168 D81 1.85305 -0.00001 0.00000 -0.00036 -0.00036 1.85269 D82 -0.00029 -0.00001 0.00000 0.00007 0.00007 -0.00022 D83 -2.63986 0.00002 0.00000 0.00125 0.00125 -2.63861 D84 -1.79089 -0.00001 0.00000 -0.00089 -0.00089 -1.79177 D85 2.63896 -0.00001 0.00000 -0.00046 -0.00046 2.63850 D86 -0.00061 0.00001 0.00000 0.00072 0.00072 0.00011 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-7.346156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586372 -0.920945 0.186282 2 6 0 -0.134179 -0.991403 0.511075 3 6 0 -1.098328 1.540241 0.409886 4 6 0 -2.127604 0.500486 0.129001 5 1 0 -1.794423 -1.451402 -0.782608 6 1 0 -2.136513 -1.493939 0.984580 7 1 0 -2.608761 0.689197 -0.869149 8 1 0 -2.941147 0.617484 0.898868 9 1 0 -1.397417 2.580820 0.203248 10 1 0 0.339376 -1.978716 0.385018 11 6 0 -0.065867 1.265686 1.305861 12 1 0 0.450632 2.079120 1.835448 13 6 0 0.431003 -0.038706 1.357858 14 1 0 1.343431 -0.263969 1.928533 15 8 0 -0.948917 0.011766 -2.964075 16 6 0 -0.027503 -0.831910 -2.311152 17 8 0 0.015024 -1.986689 -2.704083 18 6 0 -0.837868 1.297120 -2.396108 19 8 0 -1.562347 2.157800 -2.869462 20 6 0 0.688093 -0.052283 -1.264836 21 1 0 1.691143 -0.345167 -0.945785 22 6 0 0.186710 1.264576 -1.317251 23 1 0 0.733265 2.170896 -1.046000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489739 0.000000 3 C 2.519052 2.710912 0.000000 4 C 1.522064 2.519019 1.489763 0.000000 5 H 1.124018 2.154443 3.294922 2.179887 0.000000 6 H 1.126169 2.118039 3.257967 2.170214 1.800497 7 H 2.179856 3.294388 2.154440 1.124023 2.291899 8 H 2.170244 3.258523 2.118152 1.126160 2.902176 9 H 3.506901 3.801488 1.102252 2.206009 4.169933 10 H 2.206101 1.102239 3.801403 3.506847 2.488877 11 C 2.889075 2.393909 1.394320 2.494251 3.838251 12 H 3.983658 3.394713 2.172992 3.471505 4.935491 13 C 2.494142 1.394311 2.393862 2.889167 3.395560 14 H 3.471427 2.172942 3.394650 3.983816 4.313514 15 O 3.346797 3.707670 3.707044 3.345934 2.759445 16 C 2.945366 2.828743 3.765344 3.484258 2.417069 17 O 3.471958 3.368991 4.834831 4.336273 2.693084 18 C 3.485514 3.766196 2.828524 2.945203 3.327574 19 O 4.337836 4.835823 3.369097 3.472317 4.175543 20 C 2.834345 2.170700 2.920980 3.190060 2.890149 21 H 3.514997 2.423193 3.629566 4.056245 3.660540 22 C 3.190758 2.921504 2.170326 2.833995 3.404007 23 H 4.056935 3.630025 2.423234 3.515035 4.424887 6 7 8 9 10 6 H 0.000000 7 H 2.902657 0.000000 8 H 2.261171 1.800418 0.000000 9 H 4.214310 2.489102 2.592620 0.000000 10 H 2.593165 4.169197 4.214989 4.882505 0.000000 11 C 3.465015 3.395485 2.975407 2.172178 3.396810 12 H 4.492666 4.313539 3.810214 2.516161 4.310702 13 C 2.974757 3.837912 3.465928 3.396787 2.172200 14 H 3.809709 4.935116 4.493861 4.310648 2.516132 15 O 4.389694 2.757302 4.388417 4.102820 4.103431 16 C 3.968382 3.325062 4.571028 4.454841 2.952812 17 O 4.298622 4.172721 5.338719 5.595507 3.106094 18 C 4.572258 2.416038 3.967689 2.952564 4.455521 19 O 5.340273 2.693145 4.298136 3.106074 5.596334 20 C 3.888013 3.402295 4.278036 3.665768 2.560228 21 H 4.438123 4.423230 5.078145 4.406913 2.503357 22 C 4.278458 2.889034 3.887596 2.560054 3.666056 23 H 5.078376 3.660034 4.438120 2.503690 4.407067 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 C 1.396790 2.171097 0.000000 14 H 2.171103 2.509148 1.099517 0.000000 15 O 4.537009 5.410002 4.537162 5.410038 0.000000 16 C 4.181407 5.088910 3.781672 4.491876 1.409646 17 O 5.163733 6.109656 4.524052 5.117965 2.233965 18 C 3.781739 4.491974 4.181714 5.088968 1.409629 19 O 4.524228 5.118052 5.164138 6.109769 2.233991 20 C 2.985629 3.769752 2.635300 3.266786 2.360364 21 H 3.279000 3.892466 2.643604 2.896412 3.342277 22 C 2.635244 3.266902 2.985705 3.769558 2.360342 23 H 2.643722 2.896731 3.279061 3.892136 3.342244 16 17 18 19 20 16 C 0.000000 17 O 1.220539 0.000000 18 C 2.279623 3.406710 0.000000 19 O 3.406733 4.437594 1.220535 0.000000 20 C 1.488178 2.503273 2.330069 3.538895 0.000000 21 H 2.248309 2.931822 3.346108 4.533275 1.092559 22 C 2.330017 3.538856 1.488204 2.503280 1.410053 23 H 3.346076 4.533279 2.248274 2.931726 2.234381 21 22 23 21 H 0.000000 22 C 2.234408 0.000000 23 H 2.694095 1.092573 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 0.966694 -0.761311 1.438752 2 6 0 1.371293 -1.355102 0.133748 3 6 0 1.369795 1.355809 0.134552 4 6 0 0.965395 0.760753 1.439069 5 1 0 -0.043583 -1.147178 1.745120 6 1 0 1.694469 -1.130379 2.214890 7 1 0 -0.045775 1.144720 1.744898 8 1 0 1.691874 1.130790 2.215945 9 1 0 1.210444 2.441605 0.031530 10 1 0 1.212690 -2.440899 0.029728 11 6 0 2.306265 0.699520 -0.663217 12 1 0 2.914393 1.256252 -1.390637 13 6 0 2.306905 -0.697269 -0.663741 14 1 0 2.915241 -1.252896 -1.391852 15 8 0 -2.077306 -0.000736 0.274005 16 6 0 -1.424594 -1.140186 -0.238559 17 8 0 -1.884745 -2.219413 0.097961 18 6 0 -1.425686 1.139436 -0.238296 19 8 0 -1.886863 2.218180 0.098353 20 6 0 -0.291998 -0.704794 -1.100147 21 1 0 0.066786 -1.346521 -1.908321 22 6 0 -0.292551 0.705259 -1.099833 23 1 0 0.065667 1.347574 -1.907811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200606 0.8808580 0.6754251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5598203201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000228 -0.000031 0.000171 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197853571E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9989 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 -0.000004406 -0.000015179 -0.000027475 2 6 -0.000021799 -0.000031681 0.000062000 3 6 -0.000083362 0.000038414 0.000073771 4 6 -0.000006574 0.000004208 -0.000036427 5 1 0.000001150 0.000003975 -0.000002772 6 1 -0.000000542 -0.000005130 -0.000004781 7 1 -0.000004358 -0.000001740 0.000000443 8 1 0.000005302 0.000002198 0.000005259 9 1 0.000004233 0.000002690 -0.000006722 10 1 -0.000003381 -0.000005487 0.000000457 11 6 0.000040680 0.000019153 -0.000003608 12 1 -0.000014278 -0.000001211 -0.000005198 13 6 0.000072866 -0.000002225 -0.000005025 14 1 -0.000022554 -0.000005870 0.000003883 15 8 0.000003554 0.000002062 0.000008462 16 6 0.000001462 -0.000018751 -0.000008617 17 8 0.000000759 0.000009486 0.000000244 18 6 -0.000007234 0.000000766 0.000007696 19 8 0.000006685 -0.000006218 -0.000003970 20 6 -0.000015048 0.000019557 -0.000020744 21 1 0.000010958 0.000002320 -0.000013013 22 6 0.000028920 -0.000013472 -0.000015634 23 1 0.000006969 0.000002135 -0.000008229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083362 RMS 0.000022051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040010 RMS 0.000008634 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 16 17 22 23 29 31 32 33 34 36 37 38 39 42 43 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 --- -0.07279 0.00149 0.00366 0.00760 0.00858 Eigenvalues --- 0.01201 0.01289 0.01535 0.01936 0.02448 Eigenvalues --- 0.02653 0.02880 0.03127 0.03351 0.03576 Eigenvalues --- 0.03686 0.03726 0.03812 0.04100 0.04338 Eigenvalues --- 0.04447 0.04521 0.05016 0.05105 0.06093 Eigenvalues --- 0.06494 0.06926 0.07143 0.07371 0.08893 Eigenvalues --- 0.09447 0.10029 0.10273 0.10918 0.11558 Eigenvalues --- 0.13913 0.14557 0.15297 0.16877 0.23881 Eigenvalues --- 0.26332 0.29029 0.29984 0.31167 0.31486 Eigenvalues --- 0.31888 0.32141 0.32260 0.32307 0.32377 Eigenvalues --- 0.33016 0.34585 0.36653 0.37408 0.38618 Eigenvalues --- 0.40592 0.40926 0.42172 0.45120 0.51487 Eigenvalues --- 0.57994 1.10391 1.11667 Eigenvectors required to have negative eigenvalues: R11 R7 D85 D83 D43 1 0.55234 0.53387 0.14974 -0.14942 -0.14001 D67 D70 D44 D20 D74 1 -0.13796 -0.13517 -0.13319 0.13052 0.12681 RFO step: Lambda0=3.046680225D-08 Lambda=-1.16285187D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039966 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00002 0.00000 0.00003 0.00003 2.81522 R2 2.87628 0.00002 0.00000 0.00002 0.00002 2.87631 R3 2.12409 0.00000 0.00000 0.00001 0.00001 2.12409 R4 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R5 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R6 2.63487 0.00003 0.00000 0.00013 0.00013 2.63499 R7 4.10203 0.00003 0.00000 -0.00027 -0.00027 4.10176 R8 2.81525 0.00001 0.00000 0.00001 0.00001 2.81525 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R10 2.63488 0.00003 0.00000 0.00008 0.00008 2.63496 R11 4.10132 0.00004 0.00000 -0.00007 -0.00007 4.10125 R12 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R14 2.07776 -0.00001 0.00000 -0.00002 -0.00002 2.07774 R15 2.63955 0.00004 0.00000 -0.00004 -0.00004 2.63951 R16 2.07779 -0.00002 0.00000 -0.00003 -0.00003 2.07776 R17 2.66385 -0.00001 0.00000 -0.00001 -0.00001 2.66383 R18 2.66381 0.00000 0.00000 -0.00001 -0.00001 2.66381 R19 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R20 2.81225 0.00000 0.00000 -0.00001 -0.00001 2.81224 R21 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R22 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81228 R23 2.06464 0.00001 0.00000 0.00002 0.00002 2.06466 R24 2.66461 0.00000 0.00000 0.00006 0.00006 2.66467 R25 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 A1 1.98122 0.00000 0.00000 0.00002 0.00002 1.98124 A2 1.92414 0.00000 0.00000 -0.00002 -0.00002 1.92413 A3 1.87296 0.00000 0.00000 0.00006 0.00006 1.87302 A4 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92030 A5 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A6 1.85510 0.00000 0.00000 -0.00005 -0.00005 1.85505 A7 2.02220 0.00000 0.00000 -0.00010 -0.00010 2.02211 A8 2.08889 0.00001 0.00000 0.00012 0.00012 2.08901 A9 1.74206 -0.00002 0.00000 -0.00013 -0.00013 1.74193 A10 2.10289 0.00000 0.00000 -0.00004 -0.00004 2.10285 A11 1.70239 0.00000 0.00000 0.00016 0.00016 1.70255 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02202 0.00000 0.00000 0.00011 0.00011 2.02213 A14 2.08900 0.00001 0.00000 -0.00007 -0.00007 2.08894 A15 1.74202 -0.00002 0.00000 0.00002 0.00002 1.74204 A16 2.10282 0.00000 0.00000 -0.00002 -0.00002 2.10280 A17 1.70256 0.00001 0.00000 -0.00002 -0.00002 1.70254 A18 1.61874 -0.00001 0.00000 -0.00007 -0.00007 1.61867 A19 1.98124 0.00000 0.00000 0.00000 0.00000 1.98124 A20 1.92029 0.00000 0.00000 -0.00001 -0.00001 1.92028 A21 1.90517 0.00000 0.00000 0.00000 0.00000 1.90517 A22 1.92411 0.00000 0.00000 0.00005 0.00005 1.92416 A23 1.87309 0.00000 0.00000 -0.00010 -0.00010 1.87299 A24 1.85499 0.00000 0.00000 0.00005 0.00005 1.85505 A25 2.10793 -0.00001 0.00000 -0.00011 -0.00011 2.10782 A26 2.06146 0.00000 0.00000 0.00006 0.00006 2.06152 A27 2.10116 0.00001 0.00000 0.00009 0.00009 2.10125 A28 2.06153 -0.00001 0.00000 -0.00005 -0.00005 2.06148 A29 2.10784 0.00000 0.00000 -0.00001 -0.00001 2.10783 A30 2.10115 0.00001 0.00000 0.00011 0.00011 2.10126 A31 1.88349 0.00001 0.00000 0.00002 0.00002 1.88350 A32 2.02630 0.00000 0.00000 -0.00001 -0.00001 2.02629 A33 1.90331 -0.00001 0.00000 -0.00003 -0.00003 1.90329 A34 2.35357 0.00000 0.00000 0.00004 0.00004 2.35360 A35 2.02637 0.00000 0.00000 -0.00007 -0.00007 2.02630 A36 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A37 2.35354 0.00000 0.00000 0.00005 0.00005 2.35359 A38 1.73799 0.00000 0.00000 0.00000 0.00000 1.73799 A39 1.56368 0.00001 0.00000 0.00041 0.00041 1.56409 A40 1.87524 0.00000 0.00000 -0.00009 -0.00009 1.87514 A41 2.10173 0.00000 0.00000 -0.00010 -0.00010 2.10163 A42 1.86726 0.00001 0.00000 0.00003 0.00003 1.86729 A43 2.19895 0.00000 0.00000 -0.00012 -0.00012 2.19884 A44 1.73806 -0.00001 0.00000 0.00003 0.00003 1.73810 A45 1.87504 0.00001 0.00000 0.00012 0.00012 1.87517 A46 1.56406 0.00000 0.00000 0.00011 0.00011 1.56416 A47 1.86729 0.00000 0.00000 -0.00004 -0.00004 1.86725 A48 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A49 2.19888 0.00000 0.00000 -0.00007 -0.00007 2.19881 D1 -2.95593 0.00000 0.00000 -0.00068 -0.00068 -2.95661 D2 0.57457 -0.00001 0.00000 -0.00065 -0.00065 0.57392 D3 -1.15117 -0.00001 0.00000 -0.00060 -0.00060 -1.15176 D4 -0.79247 0.00000 0.00000 -0.00073 -0.00073 -0.79320 D5 2.73803 -0.00001 0.00000 -0.00070 -0.00070 2.73733 D6 1.01229 0.00000 0.00000 -0.00065 -0.00065 1.01165 D7 1.22074 0.00000 0.00000 -0.00077 -0.00077 1.21997 D8 -1.53196 -0.00001 0.00000 -0.00073 -0.00073 -1.53269 D9 3.02550 0.00000 0.00000 -0.00068 -0.00068 3.02482 D10 -0.00062 0.00000 0.00000 0.00080 0.00080 0.00018 D11 2.16483 0.00001 0.00000 0.00086 0.00086 2.16569 D12 -2.08913 0.00001 0.00000 0.00092 0.00092 -2.08820 D13 -2.16615 0.00000 0.00000 0.00084 0.00084 -2.16531 D14 -0.00070 0.00000 0.00000 0.00090 0.00090 0.00020 D15 2.02853 0.00000 0.00000 0.00096 0.00096 2.02949 D16 2.08767 0.00000 0.00000 0.00091 0.00091 2.08858 D17 -2.03006 0.00000 0.00000 0.00097 0.00097 -2.02909 D18 -0.00083 0.00000 0.00000 0.00103 0.00103 0.00020 D19 -0.59995 0.00002 0.00000 0.00012 0.00012 -0.59983 D20 2.71131 0.00000 0.00000 -0.00025 -0.00025 2.71105 D21 2.94872 0.00001 0.00000 0.00017 0.00017 2.94889 D22 -0.02321 -0.00001 0.00000 -0.00020 -0.00020 -0.02341 D23 1.19638 0.00000 0.00000 -0.00002 -0.00002 1.19636 D24 -1.77556 -0.00001 0.00000 -0.00039 -0.00039 -1.77594 D25 -0.87125 0.00000 0.00000 -0.00018 -0.00018 -0.87143 D26 -2.97992 0.00001 0.00000 -0.00017 -0.00017 -2.98008 D27 1.07166 0.00001 0.00000 -0.00018 -0.00018 1.07148 D28 1.18823 -0.00001 0.00000 -0.00028 -0.00028 1.18796 D29 -0.92044 0.00000 0.00000 -0.00026 -0.00026 -0.92069 D30 3.13114 0.00000 0.00000 -0.00027 -0.00027 3.13087 D31 -2.97887 -0.00001 0.00000 -0.00029 -0.00029 -2.97916 D32 1.19565 0.00000 0.00000 -0.00027 -0.00027 1.19538 D33 -1.03596 0.00000 0.00000 -0.00028 -0.00028 -1.03625 D34 2.95716 0.00000 0.00000 -0.00055 -0.00055 2.95661 D35 0.79378 -0.00001 0.00000 -0.00058 -0.00058 0.79320 D36 -1.21934 -0.00001 0.00000 -0.00062 -0.00062 -1.21996 D37 -0.57372 0.00002 0.00000 -0.00049 -0.00049 -0.57421 D38 -2.73710 0.00001 0.00000 -0.00052 -0.00052 -2.73762 D39 1.53296 0.00001 0.00000 -0.00056 -0.00056 1.53241 D40 1.15228 0.00000 0.00000 -0.00058 -0.00058 1.15170 D41 -1.01110 0.00000 0.00000 -0.00061 -0.00061 -1.01171 D42 -3.02422 0.00000 0.00000 -0.00065 -0.00065 -3.02487 D43 -2.71107 -0.00001 0.00000 0.00019 0.00019 -2.71088 D44 0.60003 -0.00002 0.00000 -0.00005 -0.00005 0.59998 D45 0.02301 0.00001 0.00000 0.00028 0.00028 0.02330 D46 -2.94907 0.00000 0.00000 0.00005 0.00005 -2.94903 D47 1.77569 0.00001 0.00000 0.00021 0.00021 1.77590 D48 -1.19640 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D49 0.87146 -0.00001 0.00000 -0.00019 -0.00019 0.87126 D50 -1.07146 0.00000 0.00000 -0.00019 -0.00019 -1.07165 D51 2.98009 0.00000 0.00000 -0.00019 -0.00019 2.97990 D52 -1.18787 0.00000 0.00000 -0.00031 -0.00031 -1.18818 D53 -3.13078 0.00000 0.00000 -0.00031 -0.00031 -3.13109 D54 0.92077 0.00000 0.00000 -0.00031 -0.00031 0.92046 D55 2.97924 0.00000 0.00000 -0.00027 -0.00027 2.97896 D56 1.03632 0.00000 0.00000 -0.00027 -0.00027 1.03605 D57 -1.19532 0.00000 0.00000 -0.00027 -0.00027 -1.19558 D58 -0.00027 0.00000 0.00000 0.00022 0.00022 -0.00005 D59 2.97234 0.00001 0.00000 0.00058 0.00058 2.97292 D60 -2.97304 0.00000 0.00000 0.00000 0.00000 -2.97303 D61 -0.00043 0.00001 0.00000 0.00036 0.00036 -0.00007 D62 -3.12343 0.00000 0.00000 0.00019 0.00019 -3.12323 D63 0.01590 0.00000 0.00000 0.00017 0.00017 0.01608 D64 3.12334 -0.00001 0.00000 -0.00009 -0.00009 3.12325 D65 -0.01604 0.00000 0.00000 -0.00004 -0.00004 -0.01608 D66 1.93954 0.00000 0.00000 -0.00034 -0.00034 1.93920 D67 -2.68200 0.00000 0.00000 0.00012 0.00012 -2.68188 D68 -0.00964 0.00000 0.00000 -0.00025 -0.00025 -0.00989 D69 -1.20492 0.00000 0.00000 -0.00037 -0.00037 -1.20529 D70 0.45673 0.00000 0.00000 0.00009 0.00009 0.45682 D71 3.12909 0.00000 0.00000 -0.00028 -0.00028 3.12881 D72 -1.93899 0.00000 0.00000 -0.00026 -0.00026 -1.93925 D73 0.01001 0.00000 0.00000 -0.00012 -0.00012 0.00989 D74 2.68208 0.00000 0.00000 -0.00040 -0.00040 2.68168 D75 1.20539 0.00000 0.00000 -0.00018 -0.00018 1.20521 D76 -3.12879 0.00000 0.00000 -0.00005 -0.00005 -3.12883 D77 -0.45672 0.00000 0.00000 -0.00032 -0.00032 -0.45704 D78 -0.00020 0.00000 0.00000 0.00031 0.00031 0.00011 D79 -1.85312 0.00000 0.00000 0.00024 0.00024 -1.85288 D80 1.79168 0.00001 0.00000 0.00052 0.00052 1.79220 D81 1.85269 -0.00001 0.00000 0.00029 0.00029 1.85298 D82 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D83 -2.63861 0.00000 0.00000 0.00049 0.00049 -2.63812 D84 -1.79177 -0.00001 0.00000 -0.00010 -0.00010 -1.79187 D85 2.63850 0.00000 0.00000 -0.00017 -0.00017 2.63833 D86 0.00011 0.00000 0.00000 0.00011 0.00011 0.00021 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-4.290903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3943 -DE/DX = 0.0 ! ! R7 R(2,20) 2.1707 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3943 -DE/DX = 0.0 ! ! R11 R(3,22) 2.1703 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3968 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R18 R(15,18) 1.4096 -DE/DX = 0.0 ! ! R19 R(16,17) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,20) 1.4882 -DE/DX = 0.0 ! ! R21 R(18,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4882 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4101 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5158 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2454 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3126 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0274 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1552 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2896 -DE/DX = 0.0 ! ! A7 A(1,2,10) 115.8637 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6845 -DE/DX = 0.0 ! ! A9 A(1,2,20) 99.8127 -DE/DX = 0.0 ! ! A10 A(10,2,13) 120.4866 -DE/DX = 0.0 ! ! A11 A(10,2,20) 97.5398 -DE/DX = 0.0 ! ! A12 A(13,2,20) 92.7343 -DE/DX = 0.0 ! ! A13 A(4,3,9) 115.8531 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.6909 -DE/DX = 0.0 ! ! A15 A(4,3,22) 99.8104 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.4829 -DE/DX = 0.0 ! ! A17 A(9,3,22) 97.5495 -DE/DX = 0.0 ! ! A18 A(11,3,22) 92.7471 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5167 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0247 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1581 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.2432 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.32 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2832 -DE/DX = 0.0 ! ! A25 A(3,11,12) 120.7755 -DE/DX = 0.0 ! ! A26 A(3,11,13) 118.1128 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3875 -DE/DX = 0.0 ! ! A28 A(2,13,11) 118.1171 -DE/DX = 0.0 ! ! A29 A(2,13,14) 120.7704 -DE/DX = 0.0 ! ! A30 A(11,13,14) 120.387 -DE/DX = 0.0 ! ! A31 A(16,15,18) 107.9157 -DE/DX = 0.0 ! ! A32 A(15,16,17) 116.0986 -DE/DX = 0.0 ! ! A33 A(15,16,20) 109.0518 -DE/DX = 0.0 ! ! A34 A(17,16,20) 134.8494 -DE/DX = 0.0 ! ! A35 A(15,18,19) 116.1023 -DE/DX = 0.0 ! ! A36 A(15,18,22) 109.0497 -DE/DX = 0.0 ! ! A37 A(19,18,22) 134.8478 -DE/DX = 0.0 ! ! A38 A(2,20,16) 99.5795 -DE/DX = 0.0 ! ! A39 A(2,20,21) 89.5922 -DE/DX = 0.0 ! ! A40 A(2,20,22) 107.4431 -DE/DX = 0.0 ! ! A41 A(16,20,21) 120.4203 -DE/DX = 0.0 ! ! A42 A(16,20,22) 106.9861 -DE/DX = 0.0 ! ! A43 A(21,20,22) 125.9908 -DE/DX = 0.0 ! ! A44 A(3,22,18) 99.5837 -DE/DX = 0.0 ! ! A45 A(3,22,20) 107.432 -DE/DX = 0.0 ! ! A46 A(3,22,23) 89.6138 -DE/DX = 0.0 ! ! A47 A(18,22,20) 106.9881 -DE/DX = 0.0 ! ! A48 A(18,22,23) 120.4138 -DE/DX = 0.0 ! ! A49 A(20,22,23) 125.9868 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -169.3621 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 32.9202 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -65.9569 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -45.4049 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 156.8774 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 58.0002 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.9432 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -87.7746 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 173.3483 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0356 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0355 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6982 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1112 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.04 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2262 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6149 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3139 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0476 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -34.3744 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 155.3464 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 168.9495 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.3298 -DE/DX = 0.0 ! ! D23 D(20,2,13,11) 68.5473 -DE/DX = 0.0 ! ! D24 D(20,2,13,14) -101.7319 -DE/DX = 0.0 ! ! D25 D(1,2,20,16) -49.9187 -DE/DX = 0.0 ! ! D26 D(1,2,20,21) -170.7366 -DE/DX = 0.0 ! ! D27 D(1,2,20,22) 61.4015 -DE/DX = 0.0 ! ! D28 D(10,2,20,16) 68.0807 -DE/DX = 0.0 ! ! D29 D(10,2,20,21) -52.7372 -DE/DX = 0.0 ! ! D30 D(10,2,20,22) 179.4009 -DE/DX = 0.0 ! ! D31 D(13,2,20,16) -170.6765 -DE/DX = 0.0 ! ! D32 D(13,2,20,21) 68.5056 -DE/DX = 0.0 ! ! D33 D(13,2,20,22) -59.3562 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 169.4328 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 45.4804 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -69.8631 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -32.8717 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -156.8242 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 87.8324 -DE/DX = 0.0 ! ! D40 D(22,3,4,1) 66.0209 -DE/DX = 0.0 ! ! D41 D(22,3,4,7) -57.9316 -DE/DX = 0.0 ! ! D42 D(22,3,4,8) -173.275 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -155.3328 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 34.3791 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) 1.3186 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -168.9694 -DE/DX = 0.0 ! ! D47 D(22,3,11,12) 101.7394 -DE/DX = 0.0 ! ! D48 D(22,3,11,13) -68.5487 -DE/DX = 0.0 ! ! D49 D(4,3,22,18) 49.9307 -DE/DX = 0.0 ! ! D50 D(4,3,22,20) -61.3901 -DE/DX = 0.0 ! ! D51 D(4,3,22,23) 170.7465 -DE/DX = 0.0 ! ! D52 D(9,3,22,18) -68.0597 -DE/DX = 0.0 ! ! D53 D(9,3,22,20) -179.3804 -DE/DX = 0.0 ! ! D54 D(9,3,22,23) 52.7562 -DE/DX = 0.0 ! ! D55 D(11,3,22,18) 170.6976 -DE/DX = 0.0 ! ! D56 D(11,3,22,20) 59.3768 -DE/DX = 0.0 ! ! D57 D(11,3,22,23) -68.4866 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) -0.0153 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) 170.3027 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) -170.3426 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) -0.0246 -DE/DX = 0.0 ! ! D62 D(18,15,16,17) -178.9592 -DE/DX = 0.0 ! ! D63 D(18,15,16,20) 0.9112 -DE/DX = 0.0 ! ! D64 D(16,15,18,19) 178.9545 -DE/DX = 0.0 ! ! D65 D(16,15,18,22) -0.9192 -DE/DX = 0.0 ! ! D66 D(15,16,20,2) 111.1274 -DE/DX = 0.0 ! ! D67 D(15,16,20,21) -153.6673 -DE/DX = 0.0 ! ! D68 D(15,16,20,22) -0.5523 -DE/DX = 0.0 ! ! D69 D(17,16,20,2) -69.0367 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) 26.1686 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 179.2836 -DE/DX = 0.0 ! ! D72 D(15,18,22,3) -111.0962 -DE/DX = 0.0 ! ! D73 D(15,18,22,20) 0.5738 -DE/DX = 0.0 ! ! D74 D(15,18,22,23) 153.6719 -DE/DX = 0.0 ! ! D75 D(19,18,22,3) 69.0639 -DE/DX = 0.0 ! ! D76 D(19,18,22,20) -179.2662 -DE/DX = 0.0 ! ! D77 D(19,18,22,23) -26.1681 -DE/DX = 0.0 ! ! D78 D(2,20,22,3) -0.0116 -DE/DX = 0.0 ! ! D79 D(2,20,22,18) -106.1758 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 102.6556 -DE/DX = 0.0 ! ! D81 D(16,20,22,3) 106.1516 -DE/DX = 0.0 ! ! D82 D(16,20,22,18) -0.0127 -DE/DX = 0.0 ! ! D83 D(16,20,22,23) -151.1812 -DE/DX = 0.0 ! ! D84 D(21,20,22,3) -102.6611 -DE/DX = 0.0 ! ! D85 D(21,20,22,18) 151.1746 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586372 -0.920945 0.186282 2 6 0 -0.134179 -0.991403 0.511075 3 6 0 -1.098328 1.540241 0.409886 4 6 0 -2.127604 0.500486 0.129001 5 1 0 -1.794423 -1.451402 -0.782608 6 1 0 -2.136513 -1.493939 0.984580 7 1 0 -2.608761 0.689197 -0.869149 8 1 0 -2.941147 0.617484 0.898868 9 1 0 -1.397417 2.580820 0.203248 10 1 0 0.339376 -1.978716 0.385018 11 6 0 -0.065867 1.265686 1.305861 12 1 0 0.450632 2.079120 1.835448 13 6 0 0.431003 -0.038706 1.357858 14 1 0 1.343431 -0.263969 1.928533 15 8 0 -0.948917 0.011766 -2.964075 16 6 0 -0.027503 -0.831910 -2.311152 17 8 0 0.015024 -1.986689 -2.704083 18 6 0 -0.837868 1.297120 -2.396108 19 8 0 -1.562347 2.157800 -2.869462 20 6 0 0.688093 -0.052283 -1.264836 21 1 0 1.691143 -0.345167 -0.945785 22 6 0 0.186710 1.264576 -1.317251 23 1 0 0.733265 2.170896 -1.046000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489739 0.000000 3 C 2.519052 2.710912 0.000000 4 C 1.522064 2.519019 1.489763 0.000000 5 H 1.124018 2.154443 3.294922 2.179887 0.000000 6 H 1.126169 2.118039 3.257967 2.170214 1.800497 7 H 2.179856 3.294388 2.154440 1.124023 2.291899 8 H 2.170244 3.258523 2.118152 1.126160 2.902176 9 H 3.506901 3.801488 1.102252 2.206009 4.169933 10 H 2.206101 1.102239 3.801403 3.506847 2.488877 11 C 2.889075 2.393909 1.394320 2.494251 3.838251 12 H 3.983658 3.394713 2.172992 3.471505 4.935491 13 C 2.494142 1.394311 2.393862 2.889167 3.395560 14 H 3.471427 2.172942 3.394650 3.983816 4.313514 15 O 3.346797 3.707670 3.707044 3.345934 2.759445 16 C 2.945366 2.828743 3.765344 3.484258 2.417069 17 O 3.471958 3.368991 4.834831 4.336273 2.693084 18 C 3.485514 3.766196 2.828524 2.945203 3.327574 19 O 4.337836 4.835823 3.369097 3.472317 4.175543 20 C 2.834345 2.170700 2.920980 3.190060 2.890149 21 H 3.514997 2.423193 3.629566 4.056245 3.660540 22 C 3.190758 2.921504 2.170326 2.833995 3.404007 23 H 4.056935 3.630025 2.423234 3.515035 4.424887 6 7 8 9 10 6 H 0.000000 7 H 2.902657 0.000000 8 H 2.261171 1.800418 0.000000 9 H 4.214310 2.489102 2.592620 0.000000 10 H 2.593165 4.169197 4.214989 4.882505 0.000000 11 C 3.465015 3.395485 2.975407 2.172178 3.396810 12 H 4.492666 4.313539 3.810214 2.516161 4.310702 13 C 2.974757 3.837912 3.465928 3.396787 2.172200 14 H 3.809709 4.935116 4.493861 4.310648 2.516132 15 O 4.389694 2.757302 4.388417 4.102820 4.103431 16 C 3.968382 3.325062 4.571028 4.454841 2.952812 17 O 4.298622 4.172721 5.338719 5.595507 3.106094 18 C 4.572258 2.416038 3.967689 2.952564 4.455521 19 O 5.340273 2.693145 4.298136 3.106074 5.596334 20 C 3.888013 3.402295 4.278036 3.665768 2.560228 21 H 4.438123 4.423230 5.078145 4.406913 2.503357 22 C 4.278458 2.889034 3.887596 2.560054 3.666056 23 H 5.078376 3.660034 4.438120 2.503690 4.407067 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 C 1.396790 2.171097 0.000000 14 H 2.171103 2.509148 1.099517 0.000000 15 O 4.537009 5.410002 4.537162 5.410038 0.000000 16 C 4.181407 5.088910 3.781672 4.491876 1.409646 17 O 5.163733 6.109656 4.524052 5.117965 2.233965 18 C 3.781739 4.491974 4.181714 5.088968 1.409629 19 O 4.524228 5.118052 5.164138 6.109769 2.233991 20 C 2.985629 3.769752 2.635300 3.266786 2.360364 21 H 3.279000 3.892466 2.643604 2.896412 3.342277 22 C 2.635244 3.266902 2.985705 3.769558 2.360342 23 H 2.643722 2.896731 3.279061 3.892136 3.342244 16 17 18 19 20 16 C 0.000000 17 O 1.220539 0.000000 18 C 2.279623 3.406710 0.000000 19 O 3.406733 4.437594 1.220535 0.000000 20 C 1.488178 2.503273 2.330069 3.538895 0.000000 21 H 2.248309 2.931822 3.346108 4.533275 1.092559 22 C 2.330017 3.538856 1.488204 2.503280 1.410053 23 H 3.346076 4.533279 2.248274 2.931726 2.234381 21 22 23 21 H 0.000000 22 C 2.234408 0.000000 23 H 2.694095 1.092573 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 0.966694 -0.761311 1.438752 2 6 0 1.371293 -1.355102 0.133748 3 6 0 1.369795 1.355809 0.134552 4 6 0 0.965395 0.760753 1.439069 5 1 0 -0.043583 -1.147178 1.745120 6 1 0 1.694469 -1.130379 2.214890 7 1 0 -0.045775 1.144720 1.744898 8 1 0 1.691874 1.130790 2.215945 9 1 0 1.210444 2.441605 0.031530 10 1 0 1.212690 -2.440899 0.029728 11 6 0 2.306265 0.699520 -0.663217 12 1 0 2.914393 1.256252 -1.390637 13 6 0 2.306905 -0.697269 -0.663741 14 1 0 2.915241 -1.252896 -1.391852 15 8 0 -2.077306 -0.000736 0.274005 16 6 0 -1.424594 -1.140186 -0.238559 17 8 0 -1.884745 -2.219413 0.097961 18 6 0 -1.425686 1.139436 -0.238296 19 8 0 -1.886863 2.218180 0.098353 20 6 0 -0.291998 -0.704794 -1.100147 21 1 0 0.066786 -1.346521 -1.908321 22 6 0 -0.292551 0.705259 -1.099833 23 1 0 0.065667 1.347574 -1.907811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200606 0.8808580 0.6754251 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45669 -1.44458 -1.36913 -1.23242 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97165 -0.89234 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67969 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59052 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54829 -0.54277 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45536 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09312 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151503 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892501 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897095 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897086 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861895 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861876 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859928 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148996 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859939 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264518 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677289 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263257 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263237 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205209 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829344 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829362 Mulliken charges: 1 1 C -0.151511 2 C -0.080780 3 C -0.080844 4 C -0.151503 5 H 0.107499 6 H 0.102905 7 H 0.107469 8 H 0.102914 9 H 0.138105 10 H 0.138124 11 C -0.148935 12 H 0.140072 13 C -0.148996 14 H 0.140061 15 O -0.264518 16 C 0.322711 17 O -0.263257 18 C 0.322702 19 O -0.263237 20 C -0.205209 21 H 0.170656 22 C -0.205068 23 H 0.170638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058893 2 C 0.057344 3 C 0.057261 4 C 0.058880 11 C -0.008863 13 C -0.008935 15 O -0.264518 16 C 0.322711 17 O -0.263257 18 C 0.322702 19 O -0.263237 20 C -0.034552 22 C -0.034431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2705 Y= 0.0022 Z= -1.7800 Tot= 5.5630 N-N= 4.705598203201D+02 E-N=-8.432707705878D+02 KE=-4.715051212474D+01 1\1\GINC-CX1-29-9-4\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\05-Feb-2014\0\\# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\Title Card Requir ed\\0,1\C,-1.5863723422,-0.9209453277,0.1862818728\C,-0.1341787195,-0. 9914028906,0.5110753412\C,-1.0983277465,1.5402408673,0.4098855317\C,-2 .1276038815,0.500486114,0.1290012876\H,-1.7944227823,-1.4514015749,-0. 7826076744\H,-2.1365126192,-1.4939392974,0.9845804774\H,-2.6087612737, 0.6891972358,-0.8691487654\H,-2.941147349,0.6174844719,0.8988677308\H, -1.3974169963,2.5808204344,0.2032476743\H,0.3393758595,-1.9787156304,0 .3850183294\C,-0.0658669878,1.2656863996,1.3058607391\H,0.4506320163,2 .0791202276,1.8354479374\C,0.4310032528,-0.0387056039,1.3578582934\H,1 .3434308535,-0.263969249,1.9285333733\O,-0.9489174486,0.0117655259,-2. 9640753198\C,-0.0275028626,-0.8319104577,-2.3111522909\O,0.015024291,- 1.9866885477,-2.7040834525\C,-0.837868054,1.297119787,-2.3961083897\O, -1.5623474896,2.1578004593,-2.8694620316\C,0.6880927849,-0.0522831345, -1.2648363362\H,1.6911432521,-0.3451666316,-0.9457847928\C,0.186710253 9,1.2645758964,-1.3172512956\H,0.7332648388,2.170896416,-1.0460004898\ \Version=ES64L-G09RevD.01\State=1-A\HF=-0.0504198\RMSD=5.911e-09\RMSF= 2.205e-05\Dipole=0.7748356,0.3749789,2.0122587\PG=C01 [X(C10H10O3)]\\@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 2 minutes 45.5 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 18:15:22 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=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,-1.5863723422,-0.9209453277,0.1862818728 C,0,-0.1341787195,-0.9914028906,0.5110753412 C,0,-1.0983277465,1.5402408673,0.4098855317 C,0,-2.1276038815,0.500486114,0.1290012876 H,0,-1.7944227823,-1.4514015749,-0.7826076744 H,0,-2.1365126192,-1.4939392974,0.9845804774 H,0,-2.6087612737,0.6891972358,-0.8691487654 H,0,-2.941147349,0.6174844719,0.8988677308 H,0,-1.3974169963,2.5808204344,0.2032476743 H,0,0.3393758595,-1.9787156304,0.3850183294 C,0,-0.0658669878,1.2656863996,1.3058607391 H,0,0.4506320163,2.0791202276,1.8354479374 C,0,0.4310032528,-0.0387056039,1.3578582934 H,0,1.3434308535,-0.263969249,1.9285333733 O,0,-0.9489174486,0.0117655259,-2.9640753198 C,0,-0.0275028626,-0.8319104577,-2.3111522909 O,0,0.015024291,-1.9866885477,-2.7040834525 C,0,-0.837868054,1.297119787,-2.3961083897 O,0,-1.5623474896,2.1578004593,-2.8694620316 C,0,0.6880927849,-0.0522831345,-1.2648363362 H,0,1.6911432521,-0.3451666316,-0.9457847928 C,0,0.1867102539,1.2645758964,-1.3172512956 H,0,0.7332648388,2.170896416,-1.0460004898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3943 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.1707 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3943 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.124 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4096 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,20) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(18,22) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5158 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.2454 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.3126 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.0274 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1552 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2896 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 115.8637 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.6845 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 99.8127 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 120.4866 calculate D2E/DX2 analytically ! ! A11 A(10,2,20) 97.5398 calculate D2E/DX2 analytically ! ! A12 A(13,2,20) 92.7343 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 115.8531 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.6909 calculate D2E/DX2 analytically ! ! A15 A(4,3,22) 99.8104 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.4829 calculate D2E/DX2 analytically ! ! A17 A(9,3,22) 97.5495 calculate D2E/DX2 analytically ! ! A18 A(11,3,22) 92.7471 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5167 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.0247 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1581 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.2432 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.32 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.2832 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 120.7755 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 118.1128 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 120.3875 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 118.1171 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 120.7704 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 120.387 calculate D2E/DX2 analytically ! ! A31 A(16,15,18) 107.9157 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 116.0986 calculate D2E/DX2 analytically ! ! A33 A(15,16,20) 109.0518 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 134.8494 calculate D2E/DX2 analytically ! ! A35 A(15,18,19) 116.1023 calculate D2E/DX2 analytically ! ! A36 A(15,18,22) 109.0497 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 134.8478 calculate D2E/DX2 analytically ! ! A38 A(2,20,16) 99.5795 calculate D2E/DX2 analytically ! ! A39 A(2,20,21) 89.5922 calculate D2E/DX2 analytically ! ! A40 A(2,20,22) 107.4431 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 120.4203 calculate D2E/DX2 analytically ! ! A42 A(16,20,22) 106.9861 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 125.9908 calculate D2E/DX2 analytically ! ! A44 A(3,22,18) 99.5837 calculate D2E/DX2 analytically ! ! A45 A(3,22,20) 107.432 calculate D2E/DX2 analytically ! ! A46 A(3,22,23) 89.6138 calculate D2E/DX2 analytically ! ! A47 A(18,22,20) 106.9881 calculate D2E/DX2 analytically ! ! A48 A(18,22,23) 120.4138 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 125.9868 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -169.3621 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 32.9202 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -65.9569 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -45.4049 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 156.8774 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 58.0002 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 69.9432 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -87.7746 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 173.3483 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0356 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.0355 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.6982 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1112 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.04 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2262 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6149 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3139 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0476 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -34.3744 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 155.3464 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 168.9495 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -1.3298 calculate D2E/DX2 analytically ! ! D23 D(20,2,13,11) 68.5473 calculate D2E/DX2 analytically ! ! D24 D(20,2,13,14) -101.7319 calculate D2E/DX2 analytically ! ! D25 D(1,2,20,16) -49.9187 calculate D2E/DX2 analytically ! ! D26 D(1,2,20,21) -170.7366 calculate D2E/DX2 analytically ! ! D27 D(1,2,20,22) 61.4015 calculate D2E/DX2 analytically ! ! D28 D(10,2,20,16) 68.0807 calculate D2E/DX2 analytically ! ! D29 D(10,2,20,21) -52.7372 calculate D2E/DX2 analytically ! ! D30 D(10,2,20,22) 179.4009 calculate D2E/DX2 analytically ! ! D31 D(13,2,20,16) -170.6765 calculate D2E/DX2 analytically ! ! D32 D(13,2,20,21) 68.5056 calculate D2E/DX2 analytically ! ! D33 D(13,2,20,22) -59.3562 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 169.4328 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,7) 45.4804 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,8) -69.8631 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -32.8717 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -156.8242 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 87.8324 calculate D2E/DX2 analytically ! ! D40 D(22,3,4,1) 66.0209 calculate D2E/DX2 analytically ! ! D41 D(22,3,4,7) -57.9316 calculate D2E/DX2 analytically ! ! D42 D(22,3,4,8) -173.275 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) -155.3328 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) 34.3791 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,12) 1.3186 calculate D2E/DX2 analytically ! ! D46 D(9,3,11,13) -168.9694 calculate D2E/DX2 analytically ! ! D47 D(22,3,11,12) 101.7394 calculate D2E/DX2 analytically ! ! D48 D(22,3,11,13) -68.5487 calculate D2E/DX2 analytically ! ! D49 D(4,3,22,18) 49.9307 calculate D2E/DX2 analytically ! ! D50 D(4,3,22,20) -61.3901 calculate D2E/DX2 analytically ! ! D51 D(4,3,22,23) 170.7465 calculate D2E/DX2 analytically ! ! D52 D(9,3,22,18) -68.0597 calculate D2E/DX2 analytically ! ! D53 D(9,3,22,20) -179.3804 calculate D2E/DX2 analytically ! ! D54 D(9,3,22,23) 52.7562 calculate D2E/DX2 analytically ! ! D55 D(11,3,22,18) 170.6976 calculate D2E/DX2 analytically ! ! D56 D(11,3,22,20) 59.3768 calculate D2E/DX2 analytically ! ! D57 D(11,3,22,23) -68.4866 calculate D2E/DX2 analytically ! ! D58 D(3,11,13,2) -0.0153 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,14) 170.3027 calculate D2E/DX2 analytically ! ! D60 D(12,11,13,2) -170.3426 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,14) -0.0246 calculate D2E/DX2 analytically ! ! D62 D(18,15,16,17) -178.9592 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,20) 0.9112 calculate D2E/DX2 analytically ! ! D64 D(16,15,18,19) 178.9545 calculate D2E/DX2 analytically ! ! D65 D(16,15,18,22) -0.9192 calculate D2E/DX2 analytically ! ! D66 D(15,16,20,2) 111.1274 calculate D2E/DX2 analytically ! ! D67 D(15,16,20,21) -153.6673 calculate D2E/DX2 analytically ! ! D68 D(15,16,20,22) -0.5523 calculate D2E/DX2 analytically ! ! D69 D(17,16,20,2) -69.0367 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) 26.1686 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 179.2836 calculate D2E/DX2 analytically ! ! D72 D(15,18,22,3) -111.0962 calculate D2E/DX2 analytically ! ! D73 D(15,18,22,20) 0.5738 calculate D2E/DX2 analytically ! ! D74 D(15,18,22,23) 153.6719 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,3) 69.0639 calculate D2E/DX2 analytically ! ! D76 D(19,18,22,20) -179.2662 calculate D2E/DX2 analytically ! ! D77 D(19,18,22,23) -26.1681 calculate D2E/DX2 analytically ! ! D78 D(2,20,22,3) -0.0116 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,18) -106.1758 calculate D2E/DX2 analytically ! ! D80 D(2,20,22,23) 102.6556 calculate D2E/DX2 analytically ! ! D81 D(16,20,22,3) 106.1516 calculate D2E/DX2 analytically ! ! D82 D(16,20,22,18) -0.0127 calculate D2E/DX2 analytically ! ! D83 D(16,20,22,23) -151.1812 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,3) -102.6611 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,18) 151.1746 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 0.0061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586372 -0.920945 0.186282 2 6 0 -0.134179 -0.991403 0.511075 3 6 0 -1.098328 1.540241 0.409886 4 6 0 -2.127604 0.500486 0.129001 5 1 0 -1.794423 -1.451402 -0.782608 6 1 0 -2.136513 -1.493939 0.984580 7 1 0 -2.608761 0.689197 -0.869149 8 1 0 -2.941147 0.617484 0.898868 9 1 0 -1.397417 2.580820 0.203248 10 1 0 0.339376 -1.978716 0.385018 11 6 0 -0.065867 1.265686 1.305861 12 1 0 0.450632 2.079120 1.835448 13 6 0 0.431003 -0.038706 1.357858 14 1 0 1.343431 -0.263969 1.928533 15 8 0 -0.948917 0.011766 -2.964075 16 6 0 -0.027503 -0.831910 -2.311152 17 8 0 0.015024 -1.986689 -2.704083 18 6 0 -0.837868 1.297120 -2.396108 19 8 0 -1.562347 2.157800 -2.869462 20 6 0 0.688093 -0.052283 -1.264836 21 1 0 1.691143 -0.345167 -0.945785 22 6 0 0.186710 1.264576 -1.317251 23 1 0 0.733265 2.170896 -1.046000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489739 0.000000 3 C 2.519052 2.710912 0.000000 4 C 1.522064 2.519019 1.489763 0.000000 5 H 1.124018 2.154443 3.294922 2.179887 0.000000 6 H 1.126169 2.118039 3.257967 2.170214 1.800497 7 H 2.179856 3.294388 2.154440 1.124023 2.291899 8 H 2.170244 3.258523 2.118152 1.126160 2.902176 9 H 3.506901 3.801488 1.102252 2.206009 4.169933 10 H 2.206101 1.102239 3.801403 3.506847 2.488877 11 C 2.889075 2.393909 1.394320 2.494251 3.838251 12 H 3.983658 3.394713 2.172992 3.471505 4.935491 13 C 2.494142 1.394311 2.393862 2.889167 3.395560 14 H 3.471427 2.172942 3.394650 3.983816 4.313514 15 O 3.346797 3.707670 3.707044 3.345934 2.759445 16 C 2.945366 2.828743 3.765344 3.484258 2.417069 17 O 3.471958 3.368991 4.834831 4.336273 2.693084 18 C 3.485514 3.766196 2.828524 2.945203 3.327574 19 O 4.337836 4.835823 3.369097 3.472317 4.175543 20 C 2.834345 2.170700 2.920980 3.190060 2.890149 21 H 3.514997 2.423193 3.629566 4.056245 3.660540 22 C 3.190758 2.921504 2.170326 2.833995 3.404007 23 H 4.056935 3.630025 2.423234 3.515035 4.424887 6 7 8 9 10 6 H 0.000000 7 H 2.902657 0.000000 8 H 2.261171 1.800418 0.000000 9 H 4.214310 2.489102 2.592620 0.000000 10 H 2.593165 4.169197 4.214989 4.882505 0.000000 11 C 3.465015 3.395485 2.975407 2.172178 3.396810 12 H 4.492666 4.313539 3.810214 2.516161 4.310702 13 C 2.974757 3.837912 3.465928 3.396787 2.172200 14 H 3.809709 4.935116 4.493861 4.310648 2.516132 15 O 4.389694 2.757302 4.388417 4.102820 4.103431 16 C 3.968382 3.325062 4.571028 4.454841 2.952812 17 O 4.298622 4.172721 5.338719 5.595507 3.106094 18 C 4.572258 2.416038 3.967689 2.952564 4.455521 19 O 5.340273 2.693145 4.298136 3.106074 5.596334 20 C 3.888013 3.402295 4.278036 3.665768 2.560228 21 H 4.438123 4.423230 5.078145 4.406913 2.503357 22 C 4.278458 2.889034 3.887596 2.560054 3.666056 23 H 5.078376 3.660034 4.438120 2.503690 4.407067 11 12 13 14 15 11 C 0.000000 12 H 1.099504 0.000000 13 C 1.396790 2.171097 0.000000 14 H 2.171103 2.509148 1.099517 0.000000 15 O 4.537009 5.410002 4.537162 5.410038 0.000000 16 C 4.181407 5.088910 3.781672 4.491876 1.409646 17 O 5.163733 6.109656 4.524052 5.117965 2.233965 18 C 3.781739 4.491974 4.181714 5.088968 1.409629 19 O 4.524228 5.118052 5.164138 6.109769 2.233991 20 C 2.985629 3.769752 2.635300 3.266786 2.360364 21 H 3.279000 3.892466 2.643604 2.896412 3.342277 22 C 2.635244 3.266902 2.985705 3.769558 2.360342 23 H 2.643722 2.896731 3.279061 3.892136 3.342244 16 17 18 19 20 16 C 0.000000 17 O 1.220539 0.000000 18 C 2.279623 3.406710 0.000000 19 O 3.406733 4.437594 1.220535 0.000000 20 C 1.488178 2.503273 2.330069 3.538895 0.000000 21 H 2.248309 2.931822 3.346108 4.533275 1.092559 22 C 2.330017 3.538856 1.488204 2.503280 1.410053 23 H 3.346076 4.533279 2.248274 2.931726 2.234381 21 22 23 21 H 0.000000 22 C 2.234408 0.000000 23 H 2.694095 1.092573 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 0.966694 -0.761311 1.438752 2 6 0 1.371293 -1.355102 0.133748 3 6 0 1.369795 1.355809 0.134552 4 6 0 0.965395 0.760753 1.439069 5 1 0 -0.043583 -1.147178 1.745120 6 1 0 1.694469 -1.130379 2.214890 7 1 0 -0.045775 1.144720 1.744898 8 1 0 1.691874 1.130790 2.215945 9 1 0 1.210444 2.441605 0.031530 10 1 0 1.212690 -2.440899 0.029728 11 6 0 2.306265 0.699520 -0.663217 12 1 0 2.914393 1.256252 -1.390637 13 6 0 2.306905 -0.697269 -0.663741 14 1 0 2.915241 -1.252896 -1.391852 15 8 0 -2.077306 -0.000736 0.274005 16 6 0 -1.424594 -1.140186 -0.238559 17 8 0 -1.884745 -2.219413 0.097961 18 6 0 -1.425686 1.139436 -0.238296 19 8 0 -1.886863 2.218180 0.098353 20 6 0 -0.291998 -0.704794 -1.100147 21 1 0 0.066786 -1.346521 -1.908321 22 6 0 -0.292551 0.705259 -1.099833 23 1 0 0.065667 1.347574 -1.907811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200606 0.8808580 0.6754251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5598203201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915912. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197853540E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.49D-09 Max=1.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45669 -1.44458 -1.36913 -1.23242 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97165 -0.89234 -0.86946 Alpha occ. eigenvalues -- -0.83228 -0.81031 -0.67969 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59052 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54829 -0.54277 -0.52983 -0.52324 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45536 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42545 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09312 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080780 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080844 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151503 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892501 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897095 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897086 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861895 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861876 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859928 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148996 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859939 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264518 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677289 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.263257 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263237 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205209 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829344 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829362 Mulliken charges: 1 1 C -0.151511 2 C -0.080780 3 C -0.080844 4 C -0.151503 5 H 0.107499 6 H 0.102905 7 H 0.107469 8 H 0.102914 9 H 0.138105 10 H 0.138124 11 C -0.148935 12 H 0.140072 13 C -0.148996 14 H 0.140061 15 O -0.264518 16 C 0.322711 17 O -0.263257 18 C 0.322702 19 O -0.263237 20 C -0.205209 21 H 0.170656 22 C -0.205068 23 H 0.170638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058893 2 C 0.057344 3 C 0.057261 4 C 0.058880 11 C -0.008863 13 C -0.008934 15 O -0.264518 16 C 0.322711 17 O -0.263257 18 C 0.322702 19 O -0.263237 20 C -0.034552 22 C -0.034431 APT charges: 1 1 C -0.063189 2 C -0.119501 3 C -0.119931 4 C -0.063120 5 H 0.057122 6 H 0.058141 7 H 0.057085 8 H 0.058150 9 H 0.098397 10 H 0.098384 11 C -0.156914 12 H 0.140658 13 C -0.157192 14 H 0.140642 15 O -0.819547 16 C 1.155017 17 O -0.718112 18 C 1.154923 19 O -0.718122 20 C -0.136174 21 H 0.094507 22 C -0.135720 23 H 0.094476 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052074 2 C -0.021117 3 C -0.021534 4 C 0.052115 11 C -0.016255 13 C -0.016550 15 O -0.819547 16 C 1.155017 17 O -0.718112 18 C 1.154923 19 O -0.718122 20 C -0.041667 22 C -0.041244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2705 Y= 0.0022 Z= -1.7800 Tot= 5.5630 N-N= 4.705598203201D+02 E-N=-8.432707705705D+02 KE=-4.715051212413D+01 Exact polarizability: 112.795 -0.009 122.736 -7.085 0.003 70.263 Approx polarizability: 87.601 -0.014 117.869 -8.123 0.005 51.675 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 --- -811.7976 -2.8284 -2.3845 -1.0449 -0.0046 0.3626 Low frequencies --- 0.5934 60.7335 123.8074 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3455014 16.5471187 8.9861158 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -811.7976 60.7332 123.8074 Red. masses -- 7.0429 4.4882 7.1677 Frc consts -- 2.7346 0.0098 0.0647 IR Inten -- 97.0322 0.5535 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 6 0.32 -0.07 0.16 -0.10 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 6 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 7 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 8 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 9 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 10 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 11 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 12 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 13 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 14 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 15 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 20 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 21 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 22 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 23 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.1686 167.5002 218.9618 Red. masses -- 8.3637 14.4057 4.4214 Frc consts -- 0.0954 0.2381 0.1249 IR Inten -- 4.1473 0.3681 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 2 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 5 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 6 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.19 0.11 7 1 -0.24 0.01 -0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.16 8 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 9 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 10 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 12 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 14 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 15 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 16 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 17 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 18 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 20 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 21 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 22 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 23 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 9 A A A Frequencies -- 234.6365 257.7262 359.4014 Red. masses -- 3.8321 1.9129 3.0029 Frc consts -- 0.1243 0.0749 0.2285 IR Inten -- 3.3469 0.1326 2.8101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.03 0.14 0.00 0.05 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 5 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 6 1 -0.23 0.01 -0.05 0.40 0.21 -0.14 0.33 -0.01 -0.12 7 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 8 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 9 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 10 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 11 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 12 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 13 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 14 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 15 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 19 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 20 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 21 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 22 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 23 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6260 446.6663 500.8014 Red. masses -- 11.0397 7.0506 2.1240 Frc consts -- 0.9925 0.8288 0.3139 IR Inten -- 19.5898 0.0295 0.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 0.02 2 6 0.04 -0.01 0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 3 6 0.04 0.01 0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 4 6 -0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 5 1 -0.06 0.01 -0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 6 1 -0.10 -0.01 0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 7 1 -0.06 -0.01 -0.05 -0.05 0.03 0.05 0.08 0.04 0.11 8 1 -0.10 0.01 0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 9 1 0.12 0.03 0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 10 1 0.12 -0.03 0.10 0.02 0.01 0.05 0.10 -0.03 0.08 11 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 0.02 0.13 12 1 -0.15 0.00 -0.13 0.14 0.04 0.18 0.42 0.06 0.40 13 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 14 1 -0.15 0.00 -0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 15 8 0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 16 6 0.13 -0.01 -0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 17 8 -0.31 0.28 0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 18 6 0.13 0.01 -0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 19 8 -0.31 -0.28 0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 20 6 0.16 -0.02 -0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 21 1 0.20 0.02 -0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 22 6 0.16 0.02 -0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 23 1 0.20 -0.02 -0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.8825 581.9060 601.5494 Red. masses -- 6.2308 5.5737 5.5626 Frc consts -- 1.1303 1.1120 1.1860 IR Inten -- 17.4422 0.4698 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 2 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 3 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 4 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.03 0.18 5 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 6 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 7 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 8 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 9 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 10 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 11 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 12 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 13 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 14 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 15 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 16 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 17 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 18 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 19 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 20 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 21 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 22 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.04 23 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2537 698.0853 734.5781 Red. masses -- 6.7837 12.1747 6.0687 Frc consts -- 1.8170 3.4956 1.9294 IR Inten -- 9.2688 0.8707 4.8328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 5 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 7 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 9 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 10 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 11 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 13 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 14 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 15 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 16 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 17 8 -0.05 0.05 -0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 20 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 21 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 22 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 23 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5722 802.3857 819.7695 Red. masses -- 5.8281 1.1454 1.2141 Frc consts -- 2.0442 0.4345 0.4807 IR Inten -- 7.5651 72.1086 0.3923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 -0.02 -0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 3 6 0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 0.02 0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 5 1 0.01 0.03 0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 6 1 0.05 0.02 -0.06 0.06 0.03 -0.03 -0.31 -0.26 0.24 7 1 -0.01 0.03 -0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 8 1 -0.05 0.02 0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 9 1 -0.19 -0.06 -0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 10 1 0.19 -0.06 0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 11 6 0.04 0.03 -0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 12 1 -0.01 0.01 -0.07 0.33 0.06 0.32 0.05 -0.02 0.05 13 6 -0.04 0.03 0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 14 1 0.01 0.01 0.07 0.33 -0.06 0.32 0.05 0.02 0.05 15 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.25 0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.25 0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 8 -0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.24 -0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 21 1 -0.24 -0.22 -0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 6 0.02 -0.24 0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 23 1 0.24 -0.22 0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.5588 892.0382 971.1244 Red. masses -- 1.5092 1.1531 1.4845 Frc consts -- 0.6848 0.5406 0.8248 IR Inten -- 1.2858 13.6661 1.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 2 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 5 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 6 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 7 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 8 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 9 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 10 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 11 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 12 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 13 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 14 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 17 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 21 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 22 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 23 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7874 984.9204 996.8757 Red. masses -- 1.3220 1.4601 2.0545 Frc consts -- 0.7432 0.8345 1.2030 IR Inten -- 0.0553 2.7316 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 5 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 6 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 7 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 8 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 9 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 10 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 11 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 12 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 13 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 14 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 15 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 21 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 22 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 23 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1403 1063.9041 1068.9632 Red. masses -- 1.6385 2.0724 2.1181 Frc consts -- 1.0829 1.3820 1.4260 IR Inten -- 0.0552 1.9176 19.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 5 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 6 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 7 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 8 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 9 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 10 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 11 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 12 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 13 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 14 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 15 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 18 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 20 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 21 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 22 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 23 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9514 1099.5788 1101.8967 Red. masses -- 1.1716 5.1746 1.6991 Frc consts -- 0.8291 3.6862 1.2155 IR Inten -- 3.2283 2.8484 9.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 0.01 0.10 2 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 3 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 4 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 5 1 -0.02 0.03 0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 6 1 0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 7 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 8 1 0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 9 1 0.13 0.01 -0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 10 1 0.13 -0.01 -0.04 0.16 0.00 -0.09 0.15 -0.11 -0.02 11 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 12 1 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 -0.15 0.36 0.20 13 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 14 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 15 8 -0.02 0.00 0.01 0.24 0.00 -0.17 0.00 -0.03 0.00 16 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 17 8 0.01 0.03 -0.01 0.07 0.13 -0.04 0.00 0.01 0.00 18 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 19 8 0.01 -0.03 -0.01 0.07 -0.13 -0.04 0.00 0.01 0.00 20 6 -0.05 0.03 0.03 -0.23 0.01 0.20 -0.03 0.02 -0.01 21 1 0.32 0.56 -0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 22 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 23 1 0.32 -0.56 -0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6240 1167.5029 1182.3956 Red. masses -- 1.1601 1.1564 1.2252 Frc consts -- 0.9208 0.9287 1.0092 IR Inten -- 1.3540 3.2294 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 5 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 6 1 -0.09 0.38 0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 7 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 8 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 9 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 10 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 11 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 12 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 13 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 14 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 21 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 22 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 23 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6840 1203.1662 1208.2413 Red. masses -- 1.4806 1.5010 2.0215 Frc consts -- 1.2534 1.2803 1.7388 IR Inten -- 92.4935 0.8571 162.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 5 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 6 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 7 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 8 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 9 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 10 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 11 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 12 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 13 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 14 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 15 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 21 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 22 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 23 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7703 1303.9909 1335.9056 Red. masses -- 1.1072 2.6350 1.3207 Frc consts -- 1.0076 2.6398 1.3887 IR Inten -- 3.2043 0.0533 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 5 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 6 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 7 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 8 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 9 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 10 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 11 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 12 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 13 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 14 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 20 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 21 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 22 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 23 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5330 1401.5056 1409.4536 Red. masses -- 8.1490 1.1166 3.5021 Frc consts -- 9.2970 1.2922 4.0990 IR Inten -- 220.3980 5.3786 1.5368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 5 1 -0.06 0.04 -0.13 0.23 -0.24 0.40 0.05 -0.27 -0.27 6 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.07 -0.19 -0.19 7 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 8 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 9 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 10 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 12 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 13 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 14 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 15 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 22 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1650 1442.4241 1470.8933 Red. masses -- 1.1214 2.2885 6.0558 Frc consts -- 1.3232 2.8053 7.7194 IR Inten -- 3.2281 2.8766 95.7186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 4 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 5 1 0.23 -0.23 0.40 -0.01 -0.33 -0.32 -0.02 0.11 0.08 6 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 7 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 8 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 9 1 0.00 -0.01 -0.01 0.05 -0.07 -0.03 0.13 -0.01 0.11 10 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 11 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 12 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 13 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 14 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 21 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 23 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1406 1665.7708 1691.9295 Red. masses -- 4.5784 9.5871 8.3908 Frc consts -- 6.4318 15.6735 14.1520 IR Inten -- 1.9104 14.3351 17.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 2 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.17 0.26 -0.13 -0.31 4 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 5 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 6 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 7 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 8 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 9 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 10 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 11 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 12 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 13 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 14 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 21 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 22 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 23 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6356 2176.0192 2980.7375 Red. masses -- 13.1566 12.8708 1.0869 Frc consts -- 34.1403 35.9073 5.6899 IR Inten -- 632.3804 202.2001 0.0433 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 5 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 6 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 7 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 8 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 17 8 -0.15 -0.34 0.11 0.13 0.31 -0.10 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 19 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 20 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 22 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4138 3071.9374 3073.1752 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0992 11.7102 4.7072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 5 1 0.38 0.16 -0.14 0.51 0.18 -0.14 -0.49 -0.17 0.13 6 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 0.30 -0.14 0.30 7 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 0.50 -0.18 -0.13 8 1 0.34 0.19 0.39 -0.30 -0.13 -0.29 -0.31 -0.14 -0.31 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2301 3166.3968 3186.5056 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3681 6.4452 IR Inten -- 57.5304 4.7692 32.6120 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 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 3 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.01 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.71 -0.07 0.10 -0.66 0.06 0.02 -0.11 0.01 10 1 0.10 0.66 0.07 0.11 0.70 0.07 -0.02 -0.11 -0.01 11 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 12 1 -0.06 -0.06 0.07 0.08 0.07 -0.09 -0.39 -0.35 0.46 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 0.04 14 1 0.06 -0.05 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 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 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.7128 3224.5892 3230.6857 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5406 6.6201 6.6851 IR Inten -- 59.2052 46.3739 82.8041 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 10 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.02 0.04 0.04 0.02 -0.04 -0.04 21 1 0.01 -0.02 -0.02 0.24 -0.41 -0.51 -0.24 0.42 0.52 22 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 23 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.51 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.222572048.844752672.00801 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 -0.00001 Z 0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22006 0.88086 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.6 (Joules/Mol) 116.27834 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.38 178.13 200.23 241.00 315.04 (Kelvin) 337.59 370.81 517.10 562.02 642.65 720.54 798.35 837.23 865.49 970.10 1004.39 1056.89 1110.12 1154.45 1179.46 1262.61 1283.44 1397.23 1405.38 1417.08 1434.28 1523.86 1530.72 1538.00 1576.83 1582.05 1585.38 1669.88 1679.77 1701.20 1724.64 1731.09 1738.39 1788.07 1876.15 1922.07 2002.10 2016.45 2027.89 2036.10 2075.32 2116.28 2221.67 2396.67 2434.31 3019.46 3130.80 4288.61 4321.24 4419.83 4421.61 4554.05 4555.73 4584.67 4599.35 4639.46 4648.23 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.402 Vibration 1 0.597 1.973 4.433 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165404D-68 -68.781455 -158.375153 Total V=0 0.282528D+17 16.451062 37.879969 Vib (Bot) 0.173857D-82 -82.759807 -190.561499 Vib (Bot) 1 0.339987D+01 0.531462 1.223737 Vib (Bot) 2 0.164913D+01 0.217255 0.500249 Vib (Bot) 3 0.146140D+01 0.164770 0.379396 Vib (Bot) 4 0.120411D+01 0.080668 0.185744 Vib (Bot) 5 0.903763D+00 -0.043945 -0.101188 Vib (Bot) 6 0.837702D+00 -0.076910 -0.177093 Vib (Bot) 7 0.754476D+00 -0.122355 -0.281732 Vib (Bot) 8 0.510192D+00 -0.292267 -0.672969 Vib (Bot) 9 0.459393D+00 -0.337816 -0.777850 Vib (Bot) 10 0.384964D+00 -0.414580 -0.954606 Vib (Bot) 11 0.327947D+00 -0.484197 -1.114904 Vib (Bot) 12 0.281494D+00 -0.550531 -1.267644 Vib (Bot) 13 0.261367D+00 -0.582749 -1.341829 Vib (Bot) 14 0.247830D+00 -0.605847 -1.395014 Vib (V=0) 0.296968D+03 2.472709 5.693623 Vib (V=0) 1 0.393644D+01 0.595104 1.370277 Vib (V=0) 2 0.222326D+01 0.346991 0.798976 Vib (V=0) 3 0.204457D+01 0.310602 0.715187 Vib (V=0) 4 0.180380D+01 0.256188 0.589895 Vib (V=0) 5 0.153285D+01 0.185501 0.427132 Vib (V=0) 6 0.147557D+01 0.168961 0.389047 Vib (V=0) 7 0.140512D+01 0.147712 0.340119 Vib (V=0) 8 0.121435D+01 0.084344 0.194209 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113103D+01 0.053474 0.123128 Vib (V=0) 11 0.109795D+01 0.040584 0.093449 Vib (V=0) 12 0.107379D+01 0.030921 0.071198 Vib (V=0) 13 0.106419D+01 0.027020 0.062216 Vib (V=0) 14 0.105805D+01 0.024506 0.056427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008037 13.834015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004406 -0.000015179 -0.000027474 2 6 -0.000021799 -0.000031681 0.000061998 3 6 -0.000083363 0.000038413 0.000073772 4 6 -0.000006575 0.000004207 -0.000036427 5 1 0.000001150 0.000003975 -0.000002771 6 1 -0.000000542 -0.000005129 -0.000004781 7 1 -0.000004358 -0.000001740 0.000000443 8 1 0.000005302 0.000002199 0.000005258 9 1 0.000004234 0.000002690 -0.000006723 10 1 -0.000003381 -0.000005487 0.000000457 11 6 0.000040680 0.000019153 -0.000003608 12 1 -0.000014278 -0.000001212 -0.000005199 13 6 0.000072865 -0.000002225 -0.000005024 14 1 -0.000022554 -0.000005870 0.000003883 15 8 0.000003554 0.000002060 0.000008462 16 6 0.000001463 -0.000018750 -0.000008615 17 8 0.000000756 0.000009486 0.000000242 18 6 -0.000007233 0.000000765 0.000007695 19 8 0.000006686 -0.000006216 -0.000003968 20 6 -0.000015048 0.000019557 -0.000020743 21 1 0.000010958 0.000002320 -0.000013013 22 6 0.000028919 -0.000013471 -0.000015635 23 1 0.000006968 0.000002135 -0.000008228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083363 RMS 0.000022051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040010 RMS 0.000008634 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 --- -0.06884 0.00192 0.00418 0.00811 0.00834 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02496 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03669 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06274 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09239 0.11053 0.11083 0.11591 0.12000 Eigenvalues --- 0.13308 0.14380 0.16820 0.17316 0.25814 Eigenvalues --- 0.30817 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34302 0.35234 0.35280 0.35698 0.36323 Eigenvalues --- 0.37294 0.38079 0.38878 0.39484 0.40230 Eigenvalues --- 0.40627 0.43482 0.50263 0.53267 0.60951 Eigenvalues --- 0.67513 1.17542 1.18482 Eigenvectors required to have negative eigenvalues: R11 R7 R24 D85 D83 1 0.56847 0.56817 -0.14898 0.13635 -0.13633 R10 R6 R15 D19 D44 1 -0.13093 -0.13090 0.12986 0.11394 -0.11393 Angle between quadratic step and forces= 73.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035769 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00002 0.00000 0.00005 0.00005 2.81524 R2 2.87628 0.00002 0.00000 0.00003 0.00003 2.87632 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R5 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R6 2.63487 0.00003 0.00000 0.00012 0.00012 2.63499 R7 4.10203 0.00003 0.00000 -0.00057 -0.00057 4.10145 R8 2.81525 0.00001 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.63488 0.00003 0.00000 0.00011 0.00011 2.63499 R11 4.10132 0.00004 0.00000 0.00013 0.00013 4.10145 R12 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R15 2.63955 0.00004 0.00000 -0.00006 -0.00006 2.63950 R16 2.07779 -0.00002 0.00000 -0.00006 -0.00006 2.07773 R17 2.66385 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R18 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R19 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R20 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R21 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R22 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R23 2.06464 0.00001 0.00000 0.00004 0.00004 2.06467 R24 2.66461 0.00000 0.00000 0.00011 0.00011 2.66472 R25 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 A1 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A2 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A3 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A4 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A5 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A6 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A7 2.02220 0.00000 0.00000 -0.00011 -0.00011 2.02209 A8 2.08889 0.00001 0.00000 0.00018 0.00018 2.08907 A9 1.74206 -0.00002 0.00000 -0.00022 -0.00022 1.74184 A10 2.10289 0.00000 0.00000 -0.00008 -0.00008 2.10281 A11 1.70239 0.00000 0.00000 0.00024 0.00024 1.70263 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02202 0.00000 0.00000 0.00007 0.00007 2.02209 A14 2.08900 0.00001 0.00000 0.00007 0.00007 2.08907 A15 1.74202 -0.00002 0.00000 -0.00018 -0.00018 1.74184 A16 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A17 1.70256 0.00001 0.00000 0.00007 0.00007 1.70263 A18 1.61874 -0.00001 0.00000 -0.00022 -0.00022 1.61852 A19 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A21 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A22 1.92411 0.00000 0.00000 0.00005 0.00005 1.92416 A23 1.87309 0.00000 0.00000 -0.00009 -0.00009 1.87300 A24 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A25 2.10793 -0.00001 0.00000 -0.00013 -0.00013 2.10780 A26 2.06146 0.00000 0.00000 0.00006 0.00006 2.06152 A27 2.10116 0.00001 0.00000 0.00013 0.00013 2.10129 A28 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A29 2.10784 0.00000 0.00000 -0.00005 -0.00005 2.10780 A30 2.10115 0.00001 0.00000 0.00014 0.00014 2.10129 A31 1.88349 0.00001 0.00000 0.00002 0.00002 1.88351 A32 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A33 1.90331 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A34 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A35 2.02637 0.00000 0.00000 -0.00005 -0.00005 2.02631 A36 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A37 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A38 1.73799 0.00000 0.00000 0.00017 0.00017 1.73816 A39 1.56368 0.00001 0.00000 0.00055 0.00055 1.56423 A40 1.87524 0.00000 0.00000 -0.00007 -0.00007 1.87516 A41 2.10173 0.00000 0.00000 -0.00018 -0.00018 2.10155 A42 1.86726 0.00001 0.00000 0.00000 0.00000 1.86726 A43 2.19895 0.00000 0.00000 -0.00017 -0.00017 2.19878 A44 1.73806 -0.00001 0.00000 0.00009 0.00009 1.73816 A45 1.87504 0.00001 0.00000 0.00012 0.00012 1.87516 A46 1.56406 0.00000 0.00000 0.00017 0.00017 1.56423 A47 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A48 2.10162 0.00000 0.00000 -0.00006 -0.00006 2.10155 A49 2.19888 0.00000 0.00000 -0.00010 -0.00010 2.19878 D1 -2.95593 0.00000 0.00000 -0.00076 -0.00076 -2.95669 D2 0.57457 -0.00001 0.00000 -0.00072 -0.00072 0.57385 D3 -1.15117 -0.00001 0.00000 -0.00064 -0.00064 -1.15180 D4 -0.79247 0.00000 0.00000 -0.00078 -0.00078 -0.79324 D5 2.73803 -0.00001 0.00000 -0.00073 -0.00073 2.73730 D6 1.01229 0.00000 0.00000 -0.00065 -0.00065 1.01165 D7 1.22074 0.00000 0.00000 -0.00083 -0.00083 1.21990 D8 -1.53196 -0.00001 0.00000 -0.00079 -0.00079 -1.53275 D9 3.02550 0.00000 0.00000 -0.00071 -0.00071 3.02479 D10 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D11 2.16483 0.00001 0.00000 0.00071 0.00071 2.16554 D12 -2.08913 0.00001 0.00000 0.00075 0.00075 -2.08838 D13 -2.16615 0.00000 0.00000 0.00061 0.00061 -2.16554 D14 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D15 2.02853 0.00000 0.00000 0.00074 0.00074 2.02927 D16 2.08767 0.00000 0.00000 0.00071 0.00071 2.08838 D17 -2.03006 0.00000 0.00000 0.00080 0.00080 -2.02926 D18 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D19 -0.59995 0.00002 0.00000 0.00027 0.00027 -0.59968 D20 2.71131 0.00000 0.00000 -0.00026 -0.00026 2.71104 D21 2.94872 0.00001 0.00000 0.00032 0.00032 2.94904 D22 -0.02321 -0.00001 0.00000 -0.00021 -0.00021 -0.02342 D23 1.19638 0.00000 0.00000 0.00004 0.00004 1.19642 D24 -1.77556 -0.00001 0.00000 -0.00049 -0.00049 -1.77605 D25 -0.87125 0.00000 0.00000 -0.00009 -0.00009 -0.87134 D26 -2.97992 0.00001 0.00000 -0.00003 -0.00003 -2.97995 D27 1.07166 0.00001 0.00000 -0.00004 -0.00004 1.07162 D28 1.18823 -0.00001 0.00000 -0.00020 -0.00020 1.18804 D29 -0.92044 0.00000 0.00000 -0.00014 -0.00014 -0.92058 D30 3.13114 0.00000 0.00000 -0.00015 -0.00015 3.13099 D31 -2.97887 -0.00001 0.00000 -0.00024 -0.00024 -2.97911 D32 1.19565 0.00000 0.00000 -0.00018 -0.00018 1.19547 D33 -1.03596 0.00000 0.00000 -0.00019 -0.00019 -1.03615 D34 2.95716 0.00000 0.00000 -0.00047 -0.00047 2.95669 D35 0.79378 -0.00001 0.00000 -0.00054 -0.00054 0.79324 D36 -1.21934 -0.00001 0.00000 -0.00056 -0.00056 -1.21991 D37 -0.57372 0.00002 0.00000 -0.00013 -0.00013 -0.57385 D38 -2.73710 0.00001 0.00000 -0.00020 -0.00020 -2.73730 D39 1.53296 0.00001 0.00000 -0.00022 -0.00022 1.53274 D40 1.15228 0.00000 0.00000 -0.00048 -0.00048 1.15180 D41 -1.01110 0.00000 0.00000 -0.00055 -0.00055 -1.01165 D42 -3.02422 0.00000 0.00000 -0.00057 -0.00057 -3.02479 D43 -2.71107 -0.00001 0.00000 0.00003 0.00003 -2.71104 D44 0.60003 -0.00002 0.00000 -0.00035 -0.00035 0.59968 D45 0.02301 0.00001 0.00000 0.00041 0.00041 0.02342 D46 -2.94907 0.00000 0.00000 0.00003 0.00003 -2.94904 D47 1.77569 0.00001 0.00000 0.00036 0.00036 1.77605 D48 -1.19640 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D49 0.87146 -0.00001 0.00000 -0.00012 -0.00012 0.87134 D50 -1.07146 0.00000 0.00000 -0.00016 -0.00016 -1.07162 D51 2.98009 0.00000 0.00000 -0.00014 -0.00014 2.97995 D52 -1.18787 0.00000 0.00000 -0.00017 -0.00017 -1.18804 D53 -3.13078 0.00000 0.00000 -0.00021 -0.00021 -3.13099 D54 0.92077 0.00000 0.00000 -0.00019 -0.00019 0.92058 D55 2.97924 0.00000 0.00000 -0.00013 -0.00013 2.97911 D56 1.03632 0.00000 0.00000 -0.00017 -0.00017 1.03615 D57 -1.19532 0.00000 0.00000 -0.00015 -0.00015 -1.19547 D58 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D59 2.97234 0.00001 0.00000 0.00078 0.00078 2.97312 D60 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D61 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D62 -3.12343 0.00000 0.00000 0.00027 0.00027 -3.12316 D63 0.01590 0.00000 0.00000 0.00023 0.00023 0.01613 D64 3.12334 -0.00001 0.00000 -0.00019 -0.00019 3.12316 D65 -0.01604 0.00000 0.00000 -0.00009 -0.00009 -0.01613 D66 1.93954 0.00000 0.00000 -0.00030 -0.00030 1.93924 D67 -2.68200 0.00000 0.00000 0.00041 0.00041 -2.68159 D68 -0.00964 0.00000 0.00000 -0.00028 -0.00028 -0.00992 D69 -1.20492 0.00000 0.00000 -0.00035 -0.00035 -1.20527 D70 0.45673 0.00000 0.00000 0.00036 0.00036 0.45709 D71 3.12909 0.00000 0.00000 -0.00034 -0.00034 3.12875 D72 -1.93899 0.00000 0.00000 -0.00025 -0.00025 -1.93924 D73 0.01001 0.00000 0.00000 -0.00009 -0.00009 0.00992 D74 2.68208 0.00000 0.00000 -0.00049 -0.00049 2.68159 D75 1.20539 0.00000 0.00000 -0.00012 -0.00012 1.20527 D76 -3.12879 0.00000 0.00000 0.00004 0.00004 -3.12875 D77 -0.45672 0.00000 0.00000 -0.00037 -0.00037 -0.45709 D78 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D79 -1.85312 0.00000 0.00000 0.00006 0.00006 -1.85306 D80 1.79168 0.00001 0.00000 0.00048 0.00048 1.79216 D81 1.85269 -0.00001 0.00000 0.00036 0.00036 1.85306 D82 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D83 -2.63861 0.00000 0.00000 0.00064 0.00064 -2.63797 D84 -1.79177 -0.00001 0.00000 -0.00038 -0.00038 -1.79216 D85 2.63850 0.00000 0.00000 -0.00052 -0.00052 2.63797 D86 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.605220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.124 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3943 -DE/DX = 0.0 ! ! R7 R(2,20) 2.1707 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3943 -DE/DX = 0.0 ! ! R11 R(3,22) 2.1703 -DE/DX = 0.0 ! ! R12 R(4,7) 1.124 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3968 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R18 R(15,18) 1.4096 -DE/DX = 0.0 ! ! R19 R(16,17) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,20) 1.4882 -DE/DX = 0.0 ! ! R21 R(18,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4882 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4101 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5158 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.2454 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.3126 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0274 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1552 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2896 -DE/DX = 0.0 ! ! A7 A(1,2,10) 115.8637 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.6845 -DE/DX = 0.0 ! ! A9 A(1,2,20) 99.8127 -DE/DX = 0.0 ! ! A10 A(10,2,13) 120.4866 -DE/DX = 0.0 ! ! A11 A(10,2,20) 97.5398 -DE/DX = 0.0 ! ! A12 A(13,2,20) 92.7343 -DE/DX = 0.0 ! ! A13 A(4,3,9) 115.8531 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.6909 -DE/DX = 0.0 ! ! A15 A(4,3,22) 99.8104 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.4829 -DE/DX = 0.0 ! ! A17 A(9,3,22) 97.5495 -DE/DX = 0.0 ! ! A18 A(11,3,22) 92.7471 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5167 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.0247 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1581 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.2432 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.32 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.2832 -DE/DX = 0.0 ! ! A25 A(3,11,12) 120.7755 -DE/DX = 0.0 ! ! A26 A(3,11,13) 118.1128 -DE/DX = 0.0 ! ! A27 A(12,11,13) 120.3875 -DE/DX = 0.0 ! ! A28 A(2,13,11) 118.1171 -DE/DX = 0.0 ! ! A29 A(2,13,14) 120.7704 -DE/DX = 0.0 ! ! A30 A(11,13,14) 120.387 -DE/DX = 0.0 ! ! A31 A(16,15,18) 107.9157 -DE/DX = 0.0 ! ! A32 A(15,16,17) 116.0986 -DE/DX = 0.0 ! ! A33 A(15,16,20) 109.0518 -DE/DX = 0.0 ! ! A34 A(17,16,20) 134.8494 -DE/DX = 0.0 ! ! A35 A(15,18,19) 116.1023 -DE/DX = 0.0 ! ! A36 A(15,18,22) 109.0497 -DE/DX = 0.0 ! ! A37 A(19,18,22) 134.8478 -DE/DX = 0.0 ! ! A38 A(2,20,16) 99.5795 -DE/DX = 0.0 ! ! A39 A(2,20,21) 89.5922 -DE/DX = 0.0 ! ! A40 A(2,20,22) 107.4431 -DE/DX = 0.0 ! ! A41 A(16,20,21) 120.4203 -DE/DX = 0.0 ! ! A42 A(16,20,22) 106.9861 -DE/DX = 0.0 ! ! A43 A(21,20,22) 125.9908 -DE/DX = 0.0 ! ! A44 A(3,22,18) 99.5837 -DE/DX = 0.0 ! ! A45 A(3,22,20) 107.432 -DE/DX = 0.0 ! ! A46 A(3,22,23) 89.6138 -DE/DX = 0.0 ! ! A47 A(18,22,20) 106.9881 -DE/DX = 0.0 ! ! A48 A(18,22,23) 120.4138 -DE/DX = 0.0 ! ! A49 A(20,22,23) 125.9868 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -169.3621 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 32.9202 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -65.9569 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -45.4049 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 156.8774 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 58.0002 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.9432 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -87.7746 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 173.3483 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0356 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0355 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.6982 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1112 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.04 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2262 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6149 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3139 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0476 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -34.3744 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 155.3464 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 168.9495 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.3298 -DE/DX = 0.0 ! ! D23 D(20,2,13,11) 68.5473 -DE/DX = 0.0 ! ! D24 D(20,2,13,14) -101.7319 -DE/DX = 0.0 ! ! D25 D(1,2,20,16) -49.9187 -DE/DX = 0.0 ! ! D26 D(1,2,20,21) -170.7366 -DE/DX = 0.0 ! ! D27 D(1,2,20,22) 61.4015 -DE/DX = 0.0 ! ! D28 D(10,2,20,16) 68.0807 -DE/DX = 0.0 ! ! D29 D(10,2,20,21) -52.7372 -DE/DX = 0.0 ! ! D30 D(10,2,20,22) 179.4009 -DE/DX = 0.0 ! ! D31 D(13,2,20,16) -170.6765 -DE/DX = 0.0 ! ! D32 D(13,2,20,21) 68.5056 -DE/DX = 0.0 ! ! D33 D(13,2,20,22) -59.3562 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 169.4328 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 45.4804 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -69.8631 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -32.8717 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -156.8242 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 87.8324 -DE/DX = 0.0 ! ! D40 D(22,3,4,1) 66.0209 -DE/DX = 0.0 ! ! D41 D(22,3,4,7) -57.9316 -DE/DX = 0.0 ! ! D42 D(22,3,4,8) -173.275 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -155.3328 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 34.3791 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) 1.3186 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -168.9694 -DE/DX = 0.0 ! ! D47 D(22,3,11,12) 101.7394 -DE/DX = 0.0 ! ! D48 D(22,3,11,13) -68.5487 -DE/DX = 0.0 ! ! D49 D(4,3,22,18) 49.9307 -DE/DX = 0.0 ! ! D50 D(4,3,22,20) -61.3901 -DE/DX = 0.0 ! ! D51 D(4,3,22,23) 170.7465 -DE/DX = 0.0 ! ! D52 D(9,3,22,18) -68.0597 -DE/DX = 0.0 ! ! D53 D(9,3,22,20) -179.3804 -DE/DX = 0.0 ! ! D54 D(9,3,22,23) 52.7562 -DE/DX = 0.0 ! ! D55 D(11,3,22,18) 170.6976 -DE/DX = 0.0 ! ! D56 D(11,3,22,20) 59.3768 -DE/DX = 0.0 ! ! D57 D(11,3,22,23) -68.4866 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) -0.0153 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) 170.3027 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) -170.3426 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) -0.0246 -DE/DX = 0.0 ! ! D62 D(18,15,16,17) -178.9592 -DE/DX = 0.0 ! ! D63 D(18,15,16,20) 0.9112 -DE/DX = 0.0 ! ! D64 D(16,15,18,19) 178.9545 -DE/DX = 0.0 ! ! D65 D(16,15,18,22) -0.9192 -DE/DX = 0.0 ! ! D66 D(15,16,20,2) 111.1274 -DE/DX = 0.0 ! ! D67 D(15,16,20,21) -153.6673 -DE/DX = 0.0 ! ! D68 D(15,16,20,22) -0.5523 -DE/DX = 0.0 ! ! D69 D(17,16,20,2) -69.0367 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) 26.1686 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 179.2836 -DE/DX = 0.0 ! ! D72 D(15,18,22,3) -111.0962 -DE/DX = 0.0 ! ! D73 D(15,18,22,20) 0.5738 -DE/DX = 0.0 ! ! D74 D(15,18,22,23) 153.6719 -DE/DX = 0.0 ! ! D75 D(19,18,22,3) 69.0639 -DE/DX = 0.0 ! ! D76 D(19,18,22,20) -179.2662 -DE/DX = 0.0 ! ! D77 D(19,18,22,23) -26.1681 -DE/DX = 0.0 ! ! D78 D(2,20,22,3) -0.0116 -DE/DX = 0.0 ! ! D79 D(2,20,22,18) -106.1758 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) 102.6556 -DE/DX = 0.0 ! ! D81 D(16,20,22,3) 106.1516 -DE/DX = 0.0 ! ! D82 D(16,20,22,18) -0.0127 -DE/DX = 0.0 ! ! D83 D(16,20,22,23) -151.1812 -DE/DX = 0.0 ! ! D84 D(21,20,22,3) -102.6611 -DE/DX = 0.0 ! ! D85 D(21,20,22,18) 151.1746 -DE/DX = 0.0 ! ! 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 18:15:23 2014.